diff --git a/example/0259_metadata.tsv b/example/0259_metadata.tsv index 5f9520c16..f48dd37e6 100644 --- a/example/0259_metadata.tsv +++ b/example/0259_metadata.tsv @@ -1,2 +1,2 @@ -id column.name column.usp.code column.length column.id column.particle.size column.temperature column.flowrate eluent.A.h2o eluent.A.meoh eluent.A.acn eluent.A.iproh eluent.A.acetone eluent.A.hex eluent.A.chcl3 eluent.A.ch2cl2 eluent.A.hept eluent.A.formic eluent.A.formic.unit eluent.A.acetic eluent.A.acetic.unit eluent.A.trifluoroacetic eluent.A.trifluoroacetic.unit eluent.A.phosphor eluent.A.phosphor.unit eluent.A.nh4ac eluent.A.nh4ac.unit eluent.A.nh4form eluent.A.nh4form.unit eluent.A.nh4carb eluent.A.nh4carb.unit eluent.A.nh4bicarb eluent.A.nh4bicarb.unit eluent.A.nh4f eluent.A.nh4f.unit eluent.A.nh4oh eluent.A.nh4oh.unit eluent.A.trieth eluent.A.trieth.unit eluent.A.triprop eluent.A.triprop.unit eluent.A.tribut eluent.A.tribut.unit eluent.A.nndimethylhex eluent.A.nndimethylhex.unit eluent.A.medronic eluent.A.medronic.unit eluent.A.pH eluent.B.h2o eluent.B.meoh eluent.B.acn eluent.B.iproh eluent.B.acetone eluent.B.hex eluent.B.chcl3 eluent.B.ch2cl2 eluent.B.hept eluent.B.formic eluent.B.formic.unit eluent.B.acetic eluent.B.acetic.unit eluent.B.trifluoroacetic eluent.B.trifluoroacetic.unit eluent.B.phosphor eluent.B.phosphor.unit eluent.B.nh4ac eluent.B.nh4ac.unit eluent.B.nh4form eluent.B.nh4form.unit eluent.B.nh4carb eluent.B.nh4carb.unit eluent.B.nh4bicarb eluent.B.nh4bicarb.unit eluent.B.nh4f eluent.B.nh4f.unit eluent.B.nh4oh eluent.B.nh4oh.unit eluent.B.trieth eluent.B.trieth.unit eluent.B.triprop eluent.B.triprop.unit eluent.B.tribut eluent.B.tribut.unit eluent.B.nndimethylhex eluent.B.nndimethylhex.unit eluent.B.medronic eluent.B.medronic.unit eluent.B.pH eluent.C.h2o eluent.C.meoh eluent.C.acn eluent.C.iproh eluent.C.acetone eluent.C.hex eluent.C.chcl3 eluent.C.ch2cl2 eluent.C.hept eluent.C.formic eluent.C.formic.unit eluent.C.acetic eluent.C.acetic.unit eluent.C.trifluoroacetic eluent.C.trifluoroacetic.unit eluent.C.phosphor eluent.C.phosphor.unit eluent.C.nh4ac eluent.C.nh4ac.unit eluent.C.nh4form eluent.C.nh4form.unit eluent.C.nh4carb eluent.C.nh4carb.unit eluent.C.nh4bicarb eluent.C.nh4bicarb.unit eluent.C.nh4f eluent.C.nh4f.unit eluent.C.nh4oh eluent.C.nh4oh.unit eluent.C.trieth eluent.C.trieth.unit eluent.C.triprop eluent.C.triprop.unit eluent.C.tribut eluent.C.tribut.unit eluent.C.nndimethylhex eluent.C.nndimethylhex.unit eluent.C.medronic eluent.C.medronic.unit eluent.C.pH eluent.D.h2o eluent.D.meoh eluent.D.acn eluent.D.iproh eluent.D.acetone eluent.D.hex eluent.D.chcl3 eluent.D.ch2cl2 eluent.D.hept eluent.D.formic eluent.D.formic.unit eluent.D.acetic eluent.D.acetic.unit eluent.D.trifluoroacetic eluent.D.trifluoroacetic.unit eluent.D.phosphor eluent.D.phosphor.unit eluent.D.nh4ac eluent.D.nh4ac.unit eluent.D.nh4form eluent.D.nh4form.unit eluent.D.nh4carb eluent.D.nh4carb.unit eluent.D.nh4bicarb eluent.D.nh4bicarb.unit eluent.D.nh4f eluent.D.nh4f.unit eluent.D.nh4oh eluent.D.nh4oh.unit eluent.D.trieth eluent.D.trieth.unit eluent.D.triprop eluent.D.triprop.unit eluent.D.tribut eluent.D.tribut.unit eluent.D.nndimethylhex eluent.D.nndimethylhex.unit eluent.D.medronic eluent.D.medronic.unit eluent.D.pH gradient.start.A gradient.start.B gradient.start.C gradient.start.D gradient.end.A gradient.end.B gradient.end.C gradient.end.D -0259 Waters, ACQUITY UPLC BEH C18 L1 100 2.1 1.7 40 0.4 100 0 0 0 0 0 0 0 0 0.1 NA 0 NA 0 NA 0 NA 0 NA 0 NA 0 NA 0 NA 0 NA 0 NA 0 NA 0 NA 0 NA 0 NA 0 NA 0 0 0 100 0 0 0 0 0 0 0.1 NA 0 NA 0 NA 0 NA 0 NA 0 NA 0 NA 0 NA 0 NA 0 NA 0 NA 0 NA 0 NA 0 NA 0 NA 0 0 0 0 0 0 0 0 0 0 0 NA 0 NA 0 NA 0 NA 0 NA 0 NA 0 NA 0 NA 0 NA 0 NA 0 NA 0 NA 0 NA 0 NA 0 NA 0 0 0 0 0 0 0 0 0 0 0 NA 0 NA 0 NA 0 NA 0 NA 0 NA 0 NA 0 NA 0 NA 0 NA 0 NA 0 NA 0 NA 0 NA 0 NA 0 95 5 0 0 0.5 99.5 0 0 +id column.name column.usp.code column.length column.id column.particle.size column.temperature column.flowrate eluent.A.h2o eluent.A.meoh eluent.A.acn eluent.A.iproh eluent.A.acetone eluent.A.hex eluent.A.chcl3 eluent.A.ch2cl2 eluent.A.hept eluent.A.formic eluent.A.formic.unit eluent.A.acetic eluent.A.acetic.unit eluent.A.trifluoroacetic eluent.A.trifluoroacetic.unit eluent.A.phosphor eluent.A.phosphor.unit eluent.A.nh4ac eluent.A.nh4ac.unit eluent.A.nh4form eluent.A.nh4form.unit eluent.A.nh4carb eluent.A.nh4carb.unit eluent.A.nh4bicarb eluent.A.nh4bicarb.unit eluent.A.nh4f eluent.A.nh4f.unit eluent.A.nh4oh eluent.A.nh4oh.unit eluent.A.trieth eluent.A.trieth.unit eluent.A.triprop eluent.A.triprop.unit eluent.A.tribut eluent.A.tribut.unit eluent.A.nndimethylhex eluent.A.nndimethylhex.unit eluent.A.medronic eluent.A.medronic.unit eluent.A.pH eluent.A.heptafluorobutyric eluent.A.heptafluorobutyric.unit eluent.B.h2o eluent.B.meoh eluent.B.acn eluent.B.iproh eluent.B.acetone eluent.B.hex eluent.B.chcl3 eluent.B.ch2cl2 eluent.B.hept eluent.B.formic eluent.B.formic.unit eluent.B.acetic eluent.B.acetic.unit eluent.B.trifluoroacetic eluent.B.trifluoroacetic.unit eluent.B.phosphor eluent.B.phosphor.unit eluent.B.nh4ac eluent.B.nh4ac.unit eluent.B.nh4form eluent.B.nh4form.unit eluent.B.nh4carb eluent.B.nh4carb.unit eluent.B.nh4bicarb eluent.B.nh4bicarb.unit eluent.B.nh4f eluent.B.nh4f.unit eluent.B.nh4oh eluent.B.nh4oh.unit eluent.B.trieth eluent.B.trieth.unit eluent.B.triprop eluent.B.triprop.unit eluent.B.tribut eluent.B.tribut.unit eluent.B.nndimethylhex eluent.B.nndimethylhex.unit eluent.B.medronic eluent.B.medronic.unit eluent.B.pH eluent.B.heptafluorobutyric eluent.B.heptafluorobutyric.unit eluent.C.h2o eluent.C.meoh eluent.C.acn eluent.C.iproh eluent.C.acetone eluent.C.hex eluent.C.chcl3 eluent.C.ch2cl2 eluent.C.hept eluent.C.formic eluent.C.formic.unit eluent.C.acetic eluent.C.acetic.unit eluent.C.trifluoroacetic eluent.C.trifluoroacetic.unit eluent.C.phosphor eluent.C.phosphor.unit eluent.C.nh4ac eluent.C.nh4ac.unit eluent.C.nh4form eluent.C.nh4form.unit eluent.C.nh4carb eluent.C.nh4carb.unit eluent.C.nh4bicarb eluent.C.nh4bicarb.unit eluent.C.nh4f eluent.C.nh4f.unit eluent.C.nh4oh eluent.C.nh4oh.unit eluent.C.trieth eluent.C.trieth.unit eluent.C.triprop eluent.C.triprop.unit eluent.C.tribut eluent.C.tribut.unit eluent.C.nndimethylhex eluent.C.nndimethylhex.unit eluent.C.medronic eluent.C.medronic.unit eluent.C.pH eluent.C.heptafluorobutyric eluent.C.heptafluorobutyric.unit eluent.D.h2o eluent.D.meoh eluent.D.acn eluent.D.iproh eluent.D.acetone eluent.D.hex eluent.D.chcl3 eluent.D.ch2cl2 eluent.D.hept eluent.D.formic eluent.D.formic.unit eluent.D.acetic eluent.D.acetic.unit eluent.D.trifluoroacetic eluent.D.trifluoroacetic.unit eluent.D.phosphor eluent.D.phosphor.unit eluent.D.nh4ac eluent.D.nh4ac.unit eluent.D.nh4form eluent.D.nh4form.unit eluent.D.nh4carb eluent.D.nh4carb.unit eluent.D.nh4bicarb eluent.D.nh4bicarb.unit eluent.D.nh4f eluent.D.nh4f.unit eluent.D.nh4oh eluent.D.nh4oh.unit eluent.D.trieth eluent.D.trieth.unit eluent.D.triprop eluent.D.triprop.unit eluent.D.tribut eluent.D.tribut.unit eluent.D.nndimethylhex eluent.D.nndimethylhex.unit eluent.D.medronic eluent.D.medronic.unit eluent.D.pH eluent.D.heptafluorobutyric eluent.D.heptafluorobutyric.unit gradient.start.A gradient.start.B gradient.start.C gradient.start.D gradient.end.A gradient.end.B gradient.end.C gradient.end.D +0259 Waters, ACQUITY UPLC BEH C18 L1 100 2.1 1.7 40 0.4 100 0 0 0 0 0 0 0 0 0.1 NA 0 NA 0 NA 0 NA 0 NA 0 NA 0 NA 0 NA 0 NA 0 NA 0 NA 0 NA 0 NA 0 NA 0 NA 0 0 0 0 100 0 0 0 0 0 0 0.1 NA 0 NA 0 NA 0 NA 0 NA 0 NA 0 NA 0 NA 0 NA 0 NA 0 NA 0 NA 0 NA 0 NA 0 NA 0 0 0 0 0 0 0 0 0 0 0 0 NA 0 NA 0 NA 0 NA 0 NA 0 NA 0 NA 0 NA 0 NA 0 NA 0 NA 0 NA 0 NA 0 NA 0 NA 0 0 0 0 0 0 0 0 0 0 0 0 NA 0 NA 0 NA 0 NA 0 NA 0 NA 0 NA 0 NA 0 NA 0 NA 0 NA 0 NA 0 NA 0 NA 0 NA 0 0 95 5 0 0 0.5 99.5 0 0 diff --git a/processed_data/0393/0393_descriptors_canonical_success.tsv b/processed_data/0393/0393_descriptors_canonical_success.tsv new file mode 100644 index 000000000..2d83ef129 --- /dev/null +++ b/processed_data/0393/0393_descriptors_canonical_success.tsv @@ -0,0 +1,34 @@ +id Wlambda1.unity Wlambda2.unity Wlambda3.unity Wnu1.unity Wnu2.unity Wgamma1.unity Wgamma2.unity Wgamma3.unity Weta1.unity Weta2.unity Weta3.unity WT.unity WA.unity WV.unity WK.unity WG.unity WD.unity BCUTw.1l BCUTw.1h BCUTc.1l BCUTc.1h BCUTp.1l BCUTp.1h Fsp3 XLogP MW LipinskiFailures nRotB MLogP nAtomP nAtomLC nB nBase nAtom nAromBond naAromAtom ALogP ALogp2 AMR nAcid nSmallRings nAromRings nRingBlocks nAromBlocks nRings3 nRings4 nRings5 nRings6 nRings7 nRings8 nRings9 tpsaEfficiency Zagreb WPATH WPOL WTPT.1 WTPT.2 WTPT.3 WTPT.4 WTPT.5 VAdjMat VABC TopoPSA topoShape geomShape PetitjeanNumber MDEC.11 MDEC.12 MDEC.13 MDEC.14 MDEC.22 MDEC.23 MDEC.24 MDEC.33 MDEC.34 MDEC.44 MDEO.11 MDEO.12 MDEO.22 MDEN.11 MDEN.12 MDEN.13 MDEN.22 MDEN.23 MDEN.33 khs.sLi khs.ssBe khs.ssssBe khs.ssBH khs.sssB khs.ssssB khs.sCH3 khs.dCH2 khs.ssCH2 khs.tCH khs.dsCH khs.aaCH khs.sssCH khs.ddC khs.tsC khs.dssC khs.aasC khs.aaaC khs.ssssC khs.sNH3 khs.sNH2 khs.ssNH2 khs.dNH khs.ssNH khs.aaNH khs.tN khs.sssNH khs.dsN khs.aaN khs.sssN khs.ddsN khs.aasN khs.ssssN khs.sOH khs.dO khs.ssO khs.aaO khs.sF khs.sSiH3 khs.ssSiH2 khs.sssSiH khs.ssssSi khs.sPH2 khs.ssPH khs.sssP khs.dsssP khs.sssssP khs.sSH khs.dS khs.ssS khs.aaS khs.dssS khs.ddssS khs.sCl khs.sGeH3 khs.ssGeH2 khs.sssGeH khs.ssssGe khs.sAsH2 khs.ssAsH khs.sssAs khs.sssdAs khs.sssssAs khs.sSeH khs.dSe khs.ssSe khs.aaSe khs.dssSe khs.ddssSe khs.sBr khs.sSnH3 khs.ssSnH2 khs.sssSnH khs.ssssSn khs.sI khs.sPbH3 khs.ssPbH2 khs.sssPbH khs.ssssPb Kier1 Kier2 Kier3 HybRatio fragC FMF ECCEN SP.0 SP.1 SP.2 SP.3 SP.4 SP.5 SP.6 SP.7 VP.0 VP.1 VP.2 VP.3 VP.4 VP.5 VP.6 VP.7 SPC.4 SPC.5 SPC.6 VPC.4 VPC.5 VPC.6 SC.3 SC.4 SC.5 SC.6 VC.3 VC.4 VC.5 VC.6 SCH.3 SCH.4 SCH.5 SCH.6 SCH.7 VCH.3 VCH.4 VCH.5 VCH.6 VCH.7 C1SP1 C2SP1 C1SP2 C2SP2 C3SP2 C1SP3 C2SP3 C3SP3 C4SP3 ATSp1 ATSp2 ATSp3 ATSp4 ATSp5 ATSm1 ATSm2 ATSm3 ATSm4 ATSm5 ATSc1 ATSc2 ATSc3 ATSc4 ATSc5 nHBDon nHBAcc PPSA.1 PPSA.2 PPSA.3 PNSA.1 PNSA.2 PNSA.3 DPSA.1 DPSA.2 DPSA.3 FPSA.1 FPSA.2 FPSA.3 FNSA.1 FNSA.2 FNSA.3 WPSA.1 WPSA.2 WPSA.3 WNSA.1 WNSA.2 WNSA.3 RPCG RNCG RPCS RNCS THSA TPSA RHSA RPSA bpol apol MOMI.X MOMI.Y MOMI.Z MOMI.XY MOMI.XZ MOMI.YZ MOMI.R LOBMAX LOBMIN GRAV.1 GRAV.2 GRAV.3 GRAVH.1 GRAVH.2 GRAVH.3 GRAV.4 GRAV.5 GRAV.6 +0393_00001 11.993550774813357 15.995919698384474 -0.34704419781065055 0.27588427328061227 3.9719779269208084 7.787103774895264 0.8333333333333334 -2.949 146.18780220349987 0 5 1.6800000000000002 2 8 9 2 24 0 0 -0.6798000000000011 0.46212804000000146 37.883799999999994 1 0 0 0 0 0 0 0 0 0 0 0 0.6114758376718995 38 143 9 18.489140214922504 1.8489140214922504 9.60046393320729 4.737006321111175 4.863457612096116 4.169925001442312 89.34 0.75 0.42857142857142855 0 0 0 0 3.965406456500188 2.9557379384290847 0 1 0 0 0.4999999999999999 0 0 0.16666666666666669 0 0 0 0 0 0 0 0 0 0 0 0 0 4 0 0 0 1 0 0 1 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 10 5.76 5.530864197530864 0.8333333333333334 439.04 0 98 7.983127663125442 4.680739212552622 3.7170827358303655 2.4010905245443834 1.0496461760604292 0.6077107283236621 0.39433756729740643 0.16666666666666666 5.915939818278889 3.3662359918377835 2.2291877906591533 1.2864499316727676 0.6320636249442059 0.32614566344080037 0.1515168328669701 0.03564424524849254 1.2071067811865477 0.6178511301977578 0.6035533905932738 0.2518473140327808 0.15656636943060054 0.1259236570163904 0.5690355937288492 0 0.23570226039551587 0 0.17055575786723093 0 0.02151657414559676 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 1 4 0 0 385.12173988116473 380.67582683264186 393.5297354575197 331.67966020068377 227.1461036396486 12.268898673634853 9.996547820626018 11.937198789347411 11.103471014759252 6.99654782062602 0.26948219431412296 -0.10127555890445016 -0.06937535413120065 0.04507475762191049 0.01838760665881664 3 4 14.942898 23.699102 +0393_00002 11.993550543254878 15.995921716782908 -0.3305774734189658 0.27555660238079915 3.982289946214837 7.822953475370439 0.6666666666666666 -3.585 174.20120861757187 0 5 1.46 4 9 11 4 26 0 0 -1.2699999999999994 1.6128999999999984 43.46040000000001 1 0 0 0 0 0 0 0 0 0 0 0 0.7335521837530897 48 247 11 22.320910973586322 1.8600759144655268 14.832549459314112 4.74039544522029 10.092154014093824 4.459431618637298 127.71999999999998 1 0.5 0 0 0 0 2.381101577952299 3.639717276513833 0 0.9654893846056297 0 0 0.4999999999999999 0 0 0.6506976368304991 1.1052094495921163 0 0 0 0 0 0 0 0 0 0 0 0 3 0 0 0 1 0 0 2 0 0 0 0 3 0 0 0 0 0 0 1 0 0 0 0 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 12 6.508875739644971 7.43801652892562 0.6666666666666666 493.06 0 139 9.560477932315068 5.536581260209189 4.89960472054253 2.829011548372667 1.3522320338216987 0.8353816289544019 0.46477918909913546 0.3591167563965419 6.7333969017819255 3.5751725343303633 2.3935455026432924 1.2848172541592997 0.6428319696447106 0.32258902662995886 0.1409250290692828 0.07630450197509143 1.4957819157813605 0.8219752754296894 0.7478909578906803 0.30455194170225386 0.19383416905559703 0.13696161801919673 0.9772838841927123 0 0.23570226039551587 0 0.2450913571172239 0 0.02151657414559676 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 1 3 0 0 479.19254221932994 480.94706176678477 519.0703371823885 433.3048358161622 330.8373894272462 14.988859276187817 12.495093620167362 16.01713969317685 13.435834881120147 9.328911686986912 0.37325465867780894 -0.1975824641581234 -0.0017439603864886984 0.047543582232394896 -0.027739471827829165 4 6 15.602898 25.899102000000006 +0393_00003 11.99640049892466 15.997942764018891 -0.4199308137363854 0.08077409669387219 4.110018530422844 8.414377867134085 1 -0.837 104.17095817210648 0 2 1.7899999999999998 0 5 6 2 21 0 0 -1.5741 2.47779081 29.0791 0 0 0 0 0 0 0 0 0 0 0 0 0.1943182997056794 28 46 4 12.448985386504598 1.778426483786371 5.528490257669732 2.373160171779821 3.1553300858899105 3.584962500721156 20.23 1 0.5 1.5000000000000004 2.449489742783178 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 7 2.34375 6 1 358.02 0 38 5.914213562373096 3.0606601717798214 3.310660171779822 1 0.75 0 0 0 5.5685339390596 3.4375481095764804 4.198480531902895 1.2187740547882402 0.4743416490252569 0 0 0 0.75 1 0.25 1.0606601717798212 0.8278950396185306 0.15811388300841897 1.5606601717798212 0.35355339059327373 0 0 2.2071067811865475 0.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2 0 0 0 289.72633089062515 284.3616576562502 328.1462579648441 144.1739955937501 76.08173987109379 8.134449336817426 6.996819709854345 8.49827391031301 4.553461597066616 3.996275931397695 0.20663751209642012 -0.12325535408795996 -0.0419475711847097 0.11212356056513526 -0.05023939134067566 1 1 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Wlambda1.unity Wlambda2.unity Wlambda3.unity Wnu1.unity Wnu2.unity Wgamma1.unity Wgamma2.unity Wgamma3.unity Weta1.unity Weta2.unity Weta3.unity WT.unity WA.unity WV.unity WK.unity WG.unity WD.unity BCUTw.1l BCUTw.1h BCUTc.1l BCUTc.1h BCUTp.1l BCUTp.1h Fsp3 XLogP MW LipinskiFailures nRotB MLogP nAtomP nAtomLC nB nBase nAtom nAromBond naAromAtom ALogP ALogp2 AMR nAcid nSmallRings nAromRings nRingBlocks nAromBlocks nRings3 nRings4 nRings5 nRings6 nRings7 nRings8 nRings9 tpsaEfficiency Zagreb WPATH WPOL WTPT.1 WTPT.2 WTPT.3 WTPT.4 WTPT.5 VAdjMat VABC TopoPSA topoShape geomShape PetitjeanNumber MDEC.11 MDEC.12 MDEC.13 MDEC.14 MDEC.22 MDEC.23 MDEC.24 MDEC.33 MDEC.34 MDEC.44 MDEO.11 MDEO.12 MDEO.22 MDEN.11 MDEN.12 MDEN.13 MDEN.22 MDEN.23 MDEN.33 khs.sLi khs.ssBe khs.ssssBe khs.ssBH khs.sssB khs.ssssB khs.sCH3 khs.dCH2 khs.ssCH2 khs.tCH khs.dsCH khs.aaCH khs.sssCH khs.ddC khs.tsC khs.dssC khs.aasC khs.aaaC khs.ssssC khs.sNH3 khs.sNH2 khs.ssNH2 khs.dNH khs.ssNH khs.aaNH khs.tN khs.sssNH khs.dsN khs.aaN khs.sssN khs.ddsN khs.aasN khs.ssssN khs.sOH khs.dO khs.ssO khs.aaO khs.sF khs.sSiH3 khs.ssSiH2 khs.sssSiH khs.ssssSi khs.sPH2 khs.ssPH khs.sssP khs.dsssP khs.sssssP khs.sSH khs.dS khs.ssS khs.aaS khs.dssS khs.ddssS khs.sCl khs.sGeH3 khs.ssGeH2 khs.sssGeH khs.ssssGe khs.sAsH2 khs.ssAsH khs.sssAs khs.sssdAs khs.sssssAs khs.sSeH khs.dSe khs.ssSe khs.aaSe khs.dssSe khs.ddssSe khs.sBr khs.sSnH3 khs.ssSnH2 khs.sssSnH khs.ssssSn khs.sI khs.sPbH3 khs.ssPbH2 khs.sssPbH khs.ssssPb Kier1 Kier2 Kier3 HybRatio fragC FMF ECCEN SP.0 SP.1 SP.2 SP.3 SP.4 SP.5 SP.6 SP.7 VP.0 VP.1 VP.2 VP.3 VP.4 VP.5 VP.6 VP.7 SPC.4 SPC.5 SPC.6 VPC.4 VPC.5 VPC.6 SC.3 SC.4 SC.5 SC.6 VC.3 VC.4 VC.5 VC.6 SCH.3 SCH.4 SCH.5 SCH.6 SCH.7 VCH.3 VCH.4 VCH.5 VCH.6 VCH.7 C1SP1 C2SP1 C1SP2 C2SP2 C3SP2 C1SP3 C2SP3 C3SP3 C4SP3 ATSp1 ATSp2 ATSp3 ATSp4 ATSp5 ATSm1 ATSm2 ATSm3 ATSm4 ATSm5 ATSc1 ATSc2 ATSc3 ATSc4 ATSc5 nHBDon nHBAcc PPSA.1 PPSA.2 PPSA.3 PNSA.1 PNSA.2 PNSA.3 DPSA.1 DPSA.2 DPSA.3 FPSA.1 FPSA.2 FPSA.3 FNSA.1 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+0393_00010 20,138,153,232,324,387,508,575,700,727,777,833,919,948,982 +0393_00011 20,94,107,118,141,153,188,207,214,231,250,363,396,447,481,508,626,635,727,881,915,948,949,992,1015 +0393_00012 20,81,94,116,134,169,170,272,385,393,405,456,487,508,550,585,619,626,725,727,897,898,922,968,1000 +0393_00013 134,169,189,245,251,390,403,452,479,506,508,662,663,675,766,837,968,981,997 +0393_00014 20,52,72,94,107,118,134,141,153,182,207,270,281,424,481,508,550,558,620,626,635,640,676,697,727,733,819,947,968,970,989 +0393_00015 20,52,94,107,141,153,207,236,254,406,454,465,481,508,544,626,727,802,868,948,994 +0393_00016 20,39,49,94,107,118,141,153,207,297,481,508,527,626,635,727,802,852,948,949 +0393_00017 19,44,56,65,89,124,134,139,153,163,172,192,199,207,311,319,326,327,330,369,374,405,422,436,461,464,481,486,524,525,558,566,580,625,626,629,638,678,680,690,719,728,755,783,791,887,919,936,959,960,968,974,975 +0393_00018 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4,20,94,95,134,141,148,177,188,201,226,268,304,347,353,362,469,508,510,515,549,550,551,626,640,666,705,712,727,735,778,825,850,858,931,948,968,990,999 +0393_00025 15,16,17,21,35,89,110,118,134,153,170,195,210,215,220,226,245,260,269,311,320,330,335,336,347,350,353,361,369,381,392,399,419,435,438,461,473,476,486,500,508,512,515,529,547,550,555,562,579,588,591,626,640,648,660,661,676,683,719,724,727,734,748,750,753,759,785,787,791,798,811,816,827,863,872,918,935,936,947,948,968,970,974,994,996,1006 +0393_00026 15,20,44,73,81,85,89,116,118,121,134,151,153,170,226,230,240,258,260,274,284,300,311,326,327,330,339,346,347,369,396,420,435,461,471,473,508,549,557,562,590,616,626,651,660,667,716,719,727,736,744,751,787,791,804,814,833,840,852,864,869,882,900,936,948,950,968,974,977 +0393_00027 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25,62,64,153,195,278,308,312,315,324,334,403,473,481,508,514,627,682,778,826,850,881,948,980,994,1019 +0393_00031 4,15,29,33,98,114,126,134,163,197,204,245,256,272,275,303,335,347,353,364,461,508,515,532,548,549,550,618,626,640,654,676,705,708,709,717,756,759,778,782,801,827,855,917,925,927,936,947,948,950,968,970,1006 +0393_00032 15,26,50,51,52,58,85,89,100,134,214,220,222,232,233,237,238,245,264,295,328,332,382,440,445,461,478,499,508,523,540,549,593,612,619,626,652,656,704,717,758,778,805,841,850,855,921,948,963,965,988,1022 +0393_00033 4,5,8,15,23,26,35,38,51,58,61,73,82,89,120,122,131,137,142,144,147,153,158,161,170,173,176,194,218,220,222,240,260,261,290,291,311,315,320,326,327,330,337,346,347,369,373,386,405,417,430,435,441,449,450,461,489,499,505,511,514,516,554,562,601,606,626,647,649,651,656,660,668,711,712,719,739,749,772,782,783,787,791,804,813,819,829,836,840,861,874,887,892,917,919,924,936,944,948,950,964,974,977,993,1014,1016,1022 diff --git a/processed_data/0393/0393_fingerprints_ecfp6_isomeric_success.tsv b/processed_data/0393/0393_fingerprints_ecfp6_isomeric_success.tsv new file mode 100644 index 000000000..0db2d96da --- /dev/null +++ b/processed_data/0393/0393_fingerprints_ecfp6_isomeric_success.tsv @@ -0,0 +1,34 @@ +id bits.on +0393_00001 20,77,94,107,141,153,207,217,225,231,409,424,436,458,481,508,545,626,727,771,776,778,789,913,929 +0393_00002 20,93,94,107,141,153,202,207,217,231,259,261,341,463,481,508,545,626,642,659,698,704,727,756,771,776,778,789,833,915 +0393_00003 153,326,626,666,700,718,833,916,919,932,948 +0393_00004 20,94,107,116,141,153,207,340,341,353,440,481,508,511,626,727,776,779,789 +0393_00005 20,94,107,141,207,228,365,390,481,500,508,626,715,727,802,948,952 +0393_00006 20,44,134,138,158,191,235,369,387,487,508,550,577,590,638,700,701,708,727,790,810,843,897,898,917,946,948,968 +0393_00007 1,26,39,60,85,87,89,94,139,153,162,174,183,270,287,311,313,326,347,351,385,402,410,442,461,464,486,496,499,523,551,557,562,626,689,719,743,753,829,868,936,974,1015 +0393_00008 1,26,39,46,54,60,63,85,87,89,94,139,153,162,174,177,183,209,229,278,279,282,287,300,311,313,326,347,351,385,410,434,442,450,461,464,471,486,496,499,523,551,555,557,562,626,719,729,732,743,753,829,868,936,974,994,1015 +0393_00009 62,134,317,344,370,405,422,479,481,486,511,580,662,678,690,691,729,750,787,806,828,887,905,944,960,968,989,1006 +0393_00010 20,138,153,232,324,387,508,575,700,727,777,833,919,948,982 +0393_00011 20,94,107,141,153,188,206,207,217,231,310,363,423,481,508,581,626,727,776,789,881,915,948,992,1015 +0393_00012 20,81,94,116,134,169,170,272,385,393,405,456,487,508,550,585,619,626,725,727,897,898,922,968,1000 +0393_00013 134,169,189,245,251,390,403,452,479,506,508,662,663,675,766,837,968,981,997 +0393_00014 19,20,40,94,107,134,141,153,207,270,281,481,482,508,528,550,558,620,626,640,676,727,733,747,776,789,819,947,968,970,989 +0393_00015 20,84,94,107,141,145,153,207,228,242,254,294,365,481,508,598,626,727,802,948,994 +0393_00016 20,39,49,94,107,141,153,171,207,266,481,508,527,545,626,727,776,789,802,948 +0393_00017 19,56,65,85,89,134,139,153,155,159,172,197,212,311,319,326,351,387,390,401,405,422,436,442,461,481,486,524,525,558,566,580,625,626,629,653,678,690,710,719,728,743,755,783,887,935,936,960,968,974,975,990 +0393_00018 57,134,148,153,158,278,326,349,420,436,461,508,552,584,616,626,629,681,748,835,850,876,882,968 +0393_00019 19,20,62,94,96,107,134,141,145,153,207,230,270,421,449,481,482,487,508,528,550,558,588,626,727,747,776,789,968,989 +0393_00020 20,94,134,169,211,226,266,353,369,381,454,456,476,477,508,515,550,626,635,640,727,897,968,998 +0393_00021 15,20,21,26,39,73,89,94,97,134,141,147,148,161,174,187,193,213,226,227,298,304,347,353,369,371,381,430,476,490,508,515,550,551,570,589,598,599,626,640,675,712,717,719,727,735,737,762,768,800,819,825,850,855,898,936,968,987,1010 +0393_00022 19,20,58,64,94,96,107,134,141,153,207,214,269,272,372,383,389,407,479,481,487,503,508,550,603,615,626,654,662,714,727,762,776,778,786,789,797,812,893,896,968,989 +0393_00023 4,20,47,94,133,134,169,236,284,328,347,456,458,508,515,549,626,640,705,727,778,800,822,856,897,948,968 +0393_00024 4,20,94,95,134,141,148,177,188,201,226,268,304,347,353,362,469,508,510,515,549,550,551,626,640,666,705,712,727,735,778,825,850,858,931,948,968,990,999 +0393_00025 15,16,17,21,30,58,89,92,93,134,153,177,195,200,220,226,245,247,260,269,278,279,298,300,321,330,335,337,347,351,353,361,369,381,419,423,438,442,461,471,476,493,500,508,511,515,523,529,533,550,555,557,562,588,591,626,635,640,648,651,661,676,683,691,700,719,748,750,759,785,798,808,811,827,872,918,927,935,936,947,948,968,970,974,994,996,1006,1015 +0393_00026 15,20,44,52,71,85,89,93,118,134,151,153,200,215,216,227,242,258,260,274,300,311,326,332,339,347,351,381,396,420,442,461,471,473,477,493,508,549,557,562,590,599,602,616,626,634,636,645,669,689,719,727,743,804,809,814,817,840,864,869,876,927,936,948,950,968,974,984 +0393_00027 4,15,33,66,85,89,93,98,114,134,153,163,197,200,215,216,220,240,245,256,260,272,275,300,303,311,316,320,326,335,347,351,353,364,442,461,490,493,508,515,532,533,548,549,550,557,562,602,618,626,640,654,686,689,699,705,707,708,709,717,719,743,778,782,801,812,827,855,925,936,948,950,968,970,974,1006,1022 +0393_00028 9,15,23,85,89,93,128,134,139,153,200,216,220,223,241,243,245,260,300,311,316,320,326,335,347,351,353,438,442,446,461,469,486,493,499,508,513,515,533,550,554,557,562,570,573,602,619,620,626,640,661,676,683,686,687,689,719,733,736,743,748,793,827,899,936,947,968,974,978,1016,1017 +0393_00029 15,33,66,83,85,89,93,114,134,153,200,215,216,220,240,245,256,260,272,290,300,311,316,320,326,335,347,351,364,442,461,481,490,493,505,508,515,532,533,548,549,550,557,562,602,626,654,666,686,689,694,699,707,717,719,743,778,782,801,812,827,925,936,948,950,958,968,974,980,1006,1022 +0393_00030 25,62,64,153,195,278,308,312,315,324,334,403,473,481,508,514,627,682,778,826,850,881,948,980,994,1019 +0393_00031 4,15,29,33,98,114,126,134,163,197,204,245,256,272,275,303,335,347,353,364,461,508,515,532,548,549,550,618,626,640,654,676,705,708,709,717,756,759,778,782,801,827,855,917,925,927,936,947,948,950,968,970,1006 +0393_00032 15,26,51,52,58,89,103,114,134,172,220,222,233,237,245,264,332,366,376,440,445,461,499,500,508,540,583,593,595,626,652,656,684,704,706,736,743,760,805,829,846,855,857,921,935,937,948,963,964,965,988,1009,1022 +0393_00033 7,15,20,26,35,36,39,47,51,56,60,64,74,76,77,85,89,93,97,99,107,112,144,153,182,200,208,212,216,222,224,259,260,261,262,281,291,300,311,326,330,345,347,351,358,373,375,405,413,417,421,439,442,460,461,483,493,499,523,527,545,557,562,569,575,590,591,602,612,616,626,628,654,656,662,668,669,670,684,685,689,701,711,719,739,743,762,765,772,773,782,805,809,819,824,826,829,860,890,936,937,938,948,955,957,964,974,977,987,988,989 diff --git a/processed_data/0393/0393_fingerprints_maccs_canonical_success.tsv b/processed_data/0393/0393_fingerprints_maccs_canonical_success.tsv new file mode 100644 index 000000000..bc4d11c9d --- /dev/null +++ b/processed_data/0393/0393_fingerprints_maccs_canonical_success.tsv @@ -0,0 +1,34 @@ +id bits.on +0393_00001 54,82,84,90,91,95,100,104,111,118,123,129,131,139,142,147,151,153,154,155,156,157,158,159,161,164 +0393_00002 25,43,54,77,78,84,90,91,95,100,104,106,111,118,119,123,131,139,142,147,151,153,154,155,156,157,158,159,161,164 +0393_00003 30,49,74,82,85,86,93,95,100,104,109,111,112,115,116,122,132,138,139,141,147,148,149,153,155,157,158,160,161,164 +0393_00004 53,54,80,84,90,92,95,97,104,110,111,117,123,131,132,136,139,142,146,151,154,155,156,157,158,159,161,164 +0393_00005 53,54,84,89,95,123,131,139,146,151,152,154,156,157,158,159,160,161,164 +0393_00006 49,65,75,85,93,97,98,121,122,123,137,148,154,157,158,159,160,161,162,163,164,165 +0393_00007 53,54,57,72,82,83,89,90,91,96,98,109,112,120,123,126,127,128,131,132,137,138,139,140,143,146,150,152,153,155,157,159,163,164,165 +0393_00008 53,54,57,72,82,83,89,90,91,96,98,109,112,120,123,126,127,128,131,132,137,138,139,140,143,145,146,150,152,153,155,157,159,163,164,165 +0393_00009 38,54,65,77,79,80,83,84,96,98,105,120,121,131,133,135,137,142,151,156,158,161,162,163,165 +0393_00010 30,49,74,85,86,93,95,100,112,115,122,123,132,141,148,149,153,154,155,157,158,159,160,161,164 +0393_00011 54,84,86,88,90,91,93,95,104,111,115,116,123,131,139,147,151,153,154,155,156,157,158,159,160,161,164 +0393_00012 65,97,98,121,123,137,139,154,157,159,161,162,163,164,165 +0393_00013 37,43,53,65,77,80,89,92,97,98,106,110,113,117,120,121,127,131,136,137,142,143,151,154,156,159,161,162,163,164,165 +0393_00014 54,84,90,95,104,111,113,123,127,131,139,143,146,151,152,154,155,156,157,158,159,161,162,163,164,165 +0393_00015 54,84,90,91,95,114,115,123,131,139,149,151,154,155,156,157,158,159,160,161,164 +0393_00016 54,74,84,90,95,104,111,115,123,131,139,149,151,154,155,156,157,158,159,160,161,164 +0393_00017 38,53,54,57,62,65,72,75,77,79,80,82,83,84,85,89,90,91,92,95,96,97,98,105,109,110,117,120,121,122,127,131,132,133,135,137,139,140,142,143,146,148,150,151,152,153,155,156,157,158,159,161,162,163,164,165 +0393_00018 57,72,82,83,96,109,132,137,139,146,152,153,154,155,157,159,162,164,165 +0393_00019 54,84,90,95,104,111,123,131,139,151,154,155,156,157,158,159,161,162,163,164,165 +0393_00020 54,72,113,123,127,131,139,140,143,144,146,150,152,154,157,159,162,163,164,165 +0393_00021 53,54,66,72,89,90,91,99,104,112,113,123,126,127,131,132,136,139,140,143,144,145,146,150,152,154,157,159,162,163,164,165 +0393_00022 54,65,83,84,90,91,95,96,104,105,111,121,123,131,137,139,142,151,154,155,156,157,158,159,161,162,163,164,165 +0393_00023 72,89,93,113,123,126,127,131,139,140,143,144,146,149,150,152,154,157,159,160,162,163,164,165 +0393_00024 72,93,99,113,123,126,127,131,139,140,143,144,146,150,152,154,157,159,160,162,163,164,165 +0393_00025 53,54,57,62,72,89,90,91,98,105,109,113,120,123,125,126,127,131,132,137,139,140,143,144,145,146,150,152,153,154,155,157,159,160,162,163,164,165 +0393_00026 50,53,54,57,72,76,82,89,90,91,93,96,98,99,105,109,120,123,126,127,128,129,131,132,137,138,139,140,143,145,146,150,152,153,154,155,157,159,160,163,164,165 +0393_00027 53,54,57,62,72,82,89,90,91,93,98,105,109,113,120,123,125,126,127,131,132,137,139,140,143,144,145,146,150,152,153,154,155,157,159,160,162,163,164,165 +0393_00028 53,54,57,62,72,82,89,90,91,98,105,109,113,120,123,125,126,127,131,132,137,139,140,143,145,146,150,152,153,154,155,157,159,162,163,164,165 +0393_00029 53,54,57,62,72,82,89,90,91,93,98,105,109,113,120,123,125,126,127,131,132,137,139,140,143,144,145,146,150,152,153,154,155,157,159,160,162,163,164,165 +0393_00030 99,114,115,116,118,147,154,155,160,164 +0393_00031 57,62,72,89,93,98,105,113,125,126,127,131,137,139,140,143,144,145,146,150,152,154,157,159,160,162,163,164,165 +0393_00032 26,34,50,57,66,76,83,89,90,91,96,99,104,105,108,112,115,116,118,123,127,128,129,132,137,139,143,145,146,147,149,150,152,154,157,159,160,163,164,165 +0393_00033 19,22,53,54,57,62,66,72,74,82,83,89,90,91,96,98,104,105,108,109,112,115,116,118,120,123,126,127,128,129,131,132,137,138,139,140,141,143,145,146,147,149,150,152,153,155,157,159,160,163,164,165 diff --git a/processed_data/0393/0393_fingerprints_maccs_isomeric_success.tsv b/processed_data/0393/0393_fingerprints_maccs_isomeric_success.tsv new file mode 100644 index 000000000..bc4d11c9d --- /dev/null +++ b/processed_data/0393/0393_fingerprints_maccs_isomeric_success.tsv @@ -0,0 +1,34 @@ +id bits.on +0393_00001 54,82,84,90,91,95,100,104,111,118,123,129,131,139,142,147,151,153,154,155,156,157,158,159,161,164 +0393_00002 25,43,54,77,78,84,90,91,95,100,104,106,111,118,119,123,131,139,142,147,151,153,154,155,156,157,158,159,161,164 +0393_00003 30,49,74,82,85,86,93,95,100,104,109,111,112,115,116,122,132,138,139,141,147,148,149,153,155,157,158,160,161,164 +0393_00004 53,54,80,84,90,92,95,97,104,110,111,117,123,131,132,136,139,142,146,151,154,155,156,157,158,159,161,164 +0393_00005 53,54,84,89,95,123,131,139,146,151,152,154,156,157,158,159,160,161,164 +0393_00006 49,65,75,85,93,97,98,121,122,123,137,148,154,157,158,159,160,161,162,163,164,165 +0393_00007 53,54,57,72,82,83,89,90,91,96,98,109,112,120,123,126,127,128,131,132,137,138,139,140,143,146,150,152,153,155,157,159,163,164,165 +0393_00008 53,54,57,72,82,83,89,90,91,96,98,109,112,120,123,126,127,128,131,132,137,138,139,140,143,145,146,150,152,153,155,157,159,163,164,165 +0393_00009 38,54,65,77,79,80,83,84,96,98,105,120,121,131,133,135,137,142,151,156,158,161,162,163,165 +0393_00010 30,49,74,85,86,93,95,100,112,115,122,123,132,141,148,149,153,154,155,157,158,159,160,161,164 +0393_00011 54,84,86,88,90,91,93,95,104,111,115,116,123,131,139,147,151,153,154,155,156,157,158,159,160,161,164 +0393_00012 65,97,98,121,123,137,139,154,157,159,161,162,163,164,165 +0393_00013 37,43,53,65,77,80,89,92,97,98,106,110,113,117,120,121,127,131,136,137,142,143,151,154,156,159,161,162,163,164,165 +0393_00014 54,84,90,95,104,111,113,123,127,131,139,143,146,151,152,154,155,156,157,158,159,161,162,163,164,165 +0393_00015 54,84,90,91,95,114,115,123,131,139,149,151,154,155,156,157,158,159,160,161,164 +0393_00016 54,74,84,90,95,104,111,115,123,131,139,149,151,154,155,156,157,158,159,160,161,164 +0393_00017 38,53,54,57,62,65,72,75,77,79,80,82,83,84,85,89,90,91,92,95,96,97,98,105,109,110,117,120,121,122,127,131,132,133,135,137,139,140,142,143,146,148,150,151,152,153,155,156,157,158,159,161,162,163,164,165 +0393_00018 57,72,82,83,96,109,132,137,139,146,152,153,154,155,157,159,162,164,165 +0393_00019 54,84,90,95,104,111,123,131,139,151,154,155,156,157,158,159,161,162,163,164,165 +0393_00020 54,72,113,123,127,131,139,140,143,144,146,150,152,154,157,159,162,163,164,165 +0393_00021 53,54,66,72,89,90,91,99,104,112,113,123,126,127,131,132,136,139,140,143,144,145,146,150,152,154,157,159,162,163,164,165 +0393_00022 54,65,83,84,90,91,95,96,104,105,111,121,123,131,137,139,142,151,154,155,156,157,158,159,161,162,163,164,165 +0393_00023 72,89,93,113,123,126,127,131,139,140,143,144,146,149,150,152,154,157,159,160,162,163,164,165 +0393_00024 72,93,99,113,123,126,127,131,139,140,143,144,146,150,152,154,157,159,160,162,163,164,165 +0393_00025 53,54,57,62,72,89,90,91,98,105,109,113,120,123,125,126,127,131,132,137,139,140,143,144,145,146,150,152,153,154,155,157,159,160,162,163,164,165 +0393_00026 50,53,54,57,72,76,82,89,90,91,93,96,98,99,105,109,120,123,126,127,128,129,131,132,137,138,139,140,143,145,146,150,152,153,154,155,157,159,160,163,164,165 +0393_00027 53,54,57,62,72,82,89,90,91,93,98,105,109,113,120,123,125,126,127,131,132,137,139,140,143,144,145,146,150,152,153,154,155,157,159,160,162,163,164,165 +0393_00028 53,54,57,62,72,82,89,90,91,98,105,109,113,120,123,125,126,127,131,132,137,139,140,143,145,146,150,152,153,154,155,157,159,162,163,164,165 +0393_00029 53,54,57,62,72,82,89,90,91,93,98,105,109,113,120,123,125,126,127,131,132,137,139,140,143,144,145,146,150,152,153,154,155,157,159,160,162,163,164,165 +0393_00030 99,114,115,116,118,147,154,155,160,164 +0393_00031 57,62,72,89,93,98,105,113,125,126,127,131,137,139,140,143,144,145,146,150,152,154,157,159,160,162,163,164,165 +0393_00032 26,34,50,57,66,76,83,89,90,91,96,99,104,105,108,112,115,116,118,123,127,128,129,132,137,139,143,145,146,147,149,150,152,154,157,159,160,163,164,165 +0393_00033 19,22,53,54,57,62,66,72,74,82,83,89,90,91,96,98,104,105,108,109,112,115,116,118,120,123,126,127,128,129,131,132,137,138,139,140,141,143,145,146,147,149,150,152,153,155,157,159,160,163,164,165 diff --git a/processed_data/0393/0393_fingerprints_pubchem_canonical_success.tsv b/processed_data/0393/0393_fingerprints_pubchem_canonical_success.tsv new file mode 100644 index 000000000..d0020c0fb --- /dev/null +++ b/processed_data/0393/0393_fingerprints_pubchem_canonical_success.tsv @@ -0,0 +1,34 @@ +id bits.on +0393_00001 10,11,15,16,19,20,284,285,286,287,300,309,333,339,341,345,346,352,353,366,381,394,407,421,441,444,453,529,536,537,567,580,583,593,618,638,644,680,681,684,685,690,693 +0393_00002 10,11,15,16,17,19,20,284,285,286,287,300,309,333,339,341,345,346,352,353,366,376,381,391,394,407,419,421,441,444,451,453,454,488,529,536,537,567,580,583,593,618,638,644,681,684,685,692,696 +0393_00003 10,11,15,19,284,285,286,287,309,345,346,347,352,353,366,367,375,391,392,407,541,567,572,660 +0393_00004 10,11,15,16,19,20,284,285,286,287,300,309,333,339,341,345,346,352,353,366,381,394,407,421,440,441,444,452,453,529,536,537,567,580,581,593,594,618,638,644,683,686,687,688 +0393_00005 10,11,15,19,20,284,285,286,287,300,309,333,339,340,341,342,345,346,347,352,353,366,367,375,381,394,407,421,441,444,453,529,536,537,567,572,580,582,618,638,640,643,644 +0393_00006 10,11,15,19,20,179,181,182,256,257,284,285,286,287,333,334,345,346,352,353,356,357,359,366,371,372,373,374,375,377,381,385,388,391,392,397,398,404,417,419,421,431,435,436,441,442,443,444,446,447,448,450,453,454,465,471,473,483,491,492,494,496,503,507,517,521,522,524,525,531,536,539,540,541,546,547,549,550,553,554,556,557,565,571,574,575,577,578,579,580,581,583,585,586,593,596,598,600,601,604,608,609,614,619,620,624,625,629,634,635,638,639,641,642,656,657,658,661,665,666,669,672,673,674,678,679,681,684,685,692,696,703,709,710 +0393_00007 10,11,12,19,20,21,22,144,147,179,182,284,285,287,309,333,340,342,345,347,348,353,367,368,381,406,407,564,568,572,583,611,615,618,638,640,662,663,664,680,681,682,690,691,701,702 +0393_00008 10,11,12,13,19,20,21,22,23,144,147,179,182,186,189,284,285,287,309,333,340,342,345,347,348,353,367,368,381,406,407,564,568,572,583,611,615,618,638,640,662,663,664,680,681,682,690,691,701,702 +0393_00009 10,11,15,16,17,144,146,147,179,181,182,256,257,258,259,284,285,286,300,333,341,352,356,358,359,360,366,374,376,377,378,379,380,385,387,388,389,390,391,393,394,397,400,401,404,417,419,432,438,439,442,443,448,450,451,454,465,473,483,485,486,488,489,492,496,500,505,507,520,522,524,528,529,531,539,541,546,548,550,556,561,570,573,586,594,597,602,612,614,622,629,637,655,658,675 +0393_00010 10,11,15,19,20,284,285,286,287,345,346,352,353,366,375,381,391,392,421,441,444,453,537,541,567,603,660 +0393_00011 10,11,15,19,20,34,284,285,286,287,294,300,309,333,339,341,345,346,350,352,353,354,366,369,375,381,394,407,413,421,441,444,453,508,529,536,537,567,580,587,618,638,644 +0393_00012 10,11,15,19,20,179,181,182,256,257,284,285,286,287,309,333,334,345,346,352,353,356,357,359,366,371,372,373,374,377,381,385,388,391,397,404,407,417,419,421,431,435,436,441,442,443,444,446,447,448,450,453,454,465,471,473,483,491,492,494,496,503,507,517,521,522,524,525,531,536,539,540,541,546,547,549,550,553,554,556,557,565,571,574,575,577,578,579,580,581,583,585,586,593,596,598,600,601,604,608,609,614,618,619,620,624,625,629,634,635,638,639,641,642,656,657,658,661,665,666,668,669,672,673,674,678,679,681,684,685,692,696,703,709,710 +0393_00013 10,11,15,16,19,20,179,181,182,256,257,284,285,286,287,300,333,345,346,352,353,356,359,366,371,372,373,374,376,377,380,382,385,388,390,391,393,394,397,400,401,404,417,419,421,435,436,440,442,443,444,446,447,448,450,451,452,454,465,473,483,485,488,489,492,494,496,503,505,507,517,520,522,524,528,529,531,536,539,540,541,546,547,550,554,556,561,573,577,581,586,594,597,602,614,622,625,629,637,644,646,647,648,651,655,658,673,674,675 +0393_00014 10,11,12,15,19,20,179,180,256,284,285,286,287,300,309,333,334,339,341,342,345,346,352,353,356,357,366,371,372,381,382,383,385,394,407,417,421,431,435,441,442,444,447,453,471,491,499,517,521,525,529,536,537,542,543,549,553,557,565,567,571,574,575,579,580,583,585,591,593,596,600,604,607,608,609,618,619,620,635,638,641,642,644,652,656,661,665,668,669,678,679,680,681,684,685,689,690,693,697,699,705,709,710,711,715,778 +0393_00015 10,11,15,19,20,284,285,286,287,300,309,333,334,336,339,341,345,346,352,353,366,375,381,394,407,421,441,444,453,529,536,537,567,580,583,593,618,638,644,681,685,709,711 +0393_00016 10,11,15,19,20,284,285,286,287,300,309,333,334,336,339,341,345,346,352,353,366,375,381,394,407,421,441,444,453,529,536,537,567,580,583,593,618,638,644,681,685,709,710 +0393_00017 10,11,12,15,16,17,19,20,21,144,146,147,151,154,179,181,182,256,257,258,259,284,285,286,287,300,309,333,340,341,342,345,346,347,352,353,356,358,359,360,366,367,374,376,377,378,379,380,385,387,388,389,390,391,392,394,397,398,404,406,407,417,419,432,438,439,442,443,448,450,451,454,465,473,483,485,486,488,492,496,500,505,507,520,522,524,531,539,541,546,548,550,556,561,567,568,570,572,573,583,586,593,594,597,602,612,613,614,615,618,622,629,637,638,639,640,655,657,658,660,663,664,675,681,682,683,684,691,692,703 +0393_00018 10,11,19,20,144,147,256,257,284,285,287,309,333,342,345,347,353,356,367,371,372,382,385,406,407,410,417,421,433,435,437,442,444,447,449,463,471,477,491,494,499,517,521,525,536,538,542,543,549,553,554,557,565,566,568,571,572,574,575,579,580,583,585,590,595,596,598,600,604,605,606,607,609,615,618,620,621,624,627,633,635,638,641,642,652,656,661,663,664,665,667,668,669,672,673,678,679,680,681,685,690,691,693,694,695,702,706,707 +0393_00019 10,11,12,15,19,20,179,180,256,284,285,286,287,300,309,333,334,339,341,345,346,352,353,356,357,366,371,372,381,385,394,407,417,421,431,435,441,442,444,447,453,471,491,517,521,525,529,536,537,553,557,565,567,571,579,580,583,585,593,596,600,604,608,609,618,619,635,638,641,644,661,665,669,678,679,680,681,684,685,689,690,693,697,699,705,709,710,711 +0393_00020 10,11,19,20,21,179,180,256,284,285,287,309,333,334,342,345,353,356,357,371,372,381,382,383,385,407,417,421,431,435,441,442,444,447,453,471,491,494,499,517,521,525,536,542,543,545,549,553,554,557,565,568,571,574,575,579,580,583,585,591,596,598,600,604,607,609,618,619,620,624,632,635,638,641,642,652,656,661,664,665,668,669,672,673,678,679,680,681,682,685,687,689,690,691,693,694,699,700,702,705,706,709,710,711,715,736,762,778,799,825 +0393_00021 10,11,12,13,19,20,21,22,179,180,186,187,256,284,285,287,309,333,334,338,340,342,345,347,353,356,357,367,371,372,381,382,383,385,406,407,417,421,431,435,441,442,444,447,453,463,471,491,499,517,521,525,536,538,542,543,545,549,553,554,557,565,568,571,572,574,575,579,580,583,585,591,595,596,600,604,607,609,615,618,619,620,632,635,638,640,641,642,652,656,661,663,664,665,667,668,669,672,673,678,679,680,681,682,685,687,689,690,691,693,694,699,700,701,702,705,706,709,710,711,715,736,762,778,783,799,804,825 +0393_00022 10,11,12,15,16,19,20,144,146,147,179,180,256,257,258,284,285,286,287,300,309,333,334,339,341,345,346,352,353,356,357,358,359,366,371,372,373,374,377,378,381,385,386,387,388,391,393,394,397,400,401,404,407,417,419,421,431,432,435,436,438,441,442,443,444,446,447,448,450,453,454,465,471,473,483,491,492,496,503,507,517,521,522,524,525,528,529,531,536,537,539,540,541,546,547,550,553,556,557,565,567,571,577,578,579,580,583,585,586,593,596,600,601,604,608,609,614,618,619,629,634,635,638,641,644,657,658,661,665,666,669,678,679,680,681,684,685,689,690,692,693,696,697,698,699,700,703,705,709,710,711,713,759,822 +0393_00023 10,11,12,19,20,21,179,180,256,284,285,287,309,333,334,342,345,353,356,357,367,371,372,375,381,382,383,385,406,407,417,421,431,435,441,442,444,447,453,471,477,491,494,499,521,525,536,542,543,545,549,553,554,557,565,566,568,571,574,575,576,579,580,583,585,590,591,595,596,598,600,604,605,607,609,618,619,620,624,627,631,632,635,638,640,641,642,652,654,656,661,663,664,665,667,668,669,672,673,678,679,680,681,682,685,687,689,690,691,693,694,699,700,701,702,705,706,709,710,711,715,736,741,762,778,799,804,825 +0393_00024 10,11,12,19,20,21,179,180,256,284,285,287,309,333,334,342,345,353,356,357,367,371,372,375,381,382,383,385,406,407,417,421,431,435,441,442,444,447,453,471,477,491,499,517,521,525,542,543,545,549,553,554,557,565,566,568,571,574,575,579,583,585,590,591,595,596,600,604,605,607,609,618,619,620,627,631,632,635,638,641,642,652,656,661,663,664,665,667,668,669,672,673,678,679,680,681,689,690,700,709,710,711,715,736,762,778,799,825 +0393_00025 10,11,12,13,19,20,21,22,23,179,180,182,186,187,189,193,196,200,207,256,257,258,260,284,285,287,309,333,334,340,342,345,347,348,353,356,357,367,368,371,372,375,381,382,383,385,386,406,407,410,417,421,431,433,435,442,444,447,463,471,477,491,494,499,517,521,525,536,538,542,543,545,549,553,554,557,564,565,566,568,571,572,574,575,576,579,580,582,583,585,589,590,591,595,596,598,600,604,605,606,607,609,611,615,618,619,620,621,624,626,627,631,632,633,635,638,640,641,642,643,652,654,656,661,662,663,664,665,667,668,669,672,673,678,679,680,681,682,685,687,689,690,691,693,694,697,698,699,700,701,702,705,706,709,710,711,715,736,741,757,762,778,799,804,820,825 +0393_00026 10,11,12,13,19,20,21,22,144,148,179,182,185,186,284,285,287,309,333,334,336,340,342,345,347,348,353,367,368,375,381,406,407,417,421,431,435,441,442,444,447,453,477,491,499,525,536,554,557,564,568,572,574,580,583,595,600,611,615,618,620,638,640,641,642,661,662,663,664,667,668,673,679,680,681,682,685,690,691,693,694,701,702,709,710,711,713 +0393_00027 10,11,12,13,19,20,21,22,179,180,182,186,187,189,193,200,256,257,258,260,284,285,287,309,333,334,340,342,345,347,348,353,356,357,367,368,371,372,375,381,382,383,385,386,406,407,410,417,421,431,433,435,437,442,444,447,449,471,477,491,494,499,517,521,525,536,542,543,545,549,553,554,557,564,565,566,568,571,572,574,575,576,579,580,582,583,585,589,590,591,595,596,598,600,604,605,607,609,611,615,618,619,620,621,624,626,627,631,632,633,635,638,640,641,642,643,652,654,656,661,662,663,664,665,667,668,669,672,673,678,679,680,681,682,685,689,690,691,693,694,697,698,699,700,701,702,705,706,709,710,711,713,715,736,741,757,762,778,799,804,820,825 +0393_00028 10,11,12,13,19,20,21,22,179,180,182,186,187,189,193,200,256,257,258,260,284,285,287,309,333,334,340,342,345,347,348,353,356,357,367,368,371,372,381,382,383,385,386,406,407,410,417,421,431,433,435,442,444,447,471,477,491,494,499,517,521,525,536,542,543,549,553,554,557,564,565,566,568,571,572,574,575,576,579,580,582,583,585,589,590,591,595,596,598,600,604,605,607,609,611,615,618,619,620,621,624,626,627,633,635,638,640,641,642,643,652,654,656,661,662,663,664,665,667,668,669,672,673,678,679,680,681,682,685,689,690,691,693,694,697,698,699,701,702,705,706,709,710,711,715,741,757,778,804,820 +0393_00029 10,11,12,13,19,20,21,22,179,180,182,186,187,189,193,200,256,257,258,260,284,285,287,309,333,334,340,342,345,347,348,353,356,357,367,368,371,372,375,381,382,383,385,386,406,407,410,417,421,431,433,435,437,442,444,447,449,471,477,491,494,499,517,521,525,536,542,543,549,553,554,557,564,565,566,568,571,572,574,575,576,579,580,582,583,585,589,590,595,596,598,600,604,605,607,609,611,615,618,619,620,621,624,626,627,633,635,638,640,641,642,643,652,654,656,661,662,663,664,665,667,669,672,673,678,679,680,681,682,685,689,690,691,693,694,697,698,699,700,701,702,705,706,709,710,711,713,715,741,757,778,804,820 +0393_00030 10,11,12,19,284,285,287,333,345,347,353,367,375,417,421,435,437,442,444,447,449,491,517,525,554,557,565,583,600,641,661,665,672,673,679 +0393_00031 10,11,12,13,19,20,21,179,180,182,186,187,193,256,257,258,260,284,285,287,309,333,334,342,345,347,353,356,357,367,371,372,375,382,383,385,386,406,407,410,417,421,431,433,435,437,442,444,447,449,471,477,491,494,499,517,521,525,536,542,543,545,549,553,554,557,565,566,568,571,574,575,576,579,580,582,583,585,589,590,591,595,596,598,600,604,605,607,609,615,618,619,620,621,624,626,627,631,632,633,635,638,640,641,642,643,652,654,656,661,663,664,665,667,668,669,672,673,678,679,680,681,685,689,690,691,693,694,697,698,699,700,701,702,705,706,709,710,711,713,715,736,741,757,762,778,799,804,820,825 +0393_00032 10,11,12,19,20,144,150,179,180,186,187,284,285,287,309,333,334,335,336,342,345,353,375,381,406,407,417,421,431,441,442,444,447,453,491,525,536,554,557,564,574,583,595,600,615,618,620,638,641,661,662,667,668,672,679,680,681,689,690,697,698,699,700,709,710,711,712,713,778,799,819 +0393_00033 10,11,12,13,14,19,20,21,22,116,117,144,145,147,151,179,180,182,186,187,189,193,194,200,207,284,285,287,309,333,334,335,336,338,340,342,345,347,348,353,367,368,375,381,406,407,564,568,572,583,611,615,618,638,640,662,663,664,680,681,682,689,690,691,697,698,699,700,701,702,709,710,711,712,713,777,778,798,799,819,820,840,841,861,862 diff --git a/processed_data/0393/0393_fingerprints_pubchem_isomeric_success.tsv b/processed_data/0393/0393_fingerprints_pubchem_isomeric_success.tsv new file mode 100644 index 000000000..d0020c0fb --- /dev/null +++ b/processed_data/0393/0393_fingerprints_pubchem_isomeric_success.tsv @@ -0,0 +1,34 @@ +id bits.on +0393_00001 10,11,15,16,19,20,284,285,286,287,300,309,333,339,341,345,346,352,353,366,381,394,407,421,441,444,453,529,536,537,567,580,583,593,618,638,644,680,681,684,685,690,693 +0393_00002 10,11,15,16,17,19,20,284,285,286,287,300,309,333,339,341,345,346,352,353,366,376,381,391,394,407,419,421,441,444,451,453,454,488,529,536,537,567,580,583,593,618,638,644,681,684,685,692,696 +0393_00003 10,11,15,19,284,285,286,287,309,345,346,347,352,353,366,367,375,391,392,407,541,567,572,660 +0393_00004 10,11,15,16,19,20,284,285,286,287,300,309,333,339,341,345,346,352,353,366,381,394,407,421,440,441,444,452,453,529,536,537,567,580,581,593,594,618,638,644,683,686,687,688 +0393_00005 10,11,15,19,20,284,285,286,287,300,309,333,339,340,341,342,345,346,347,352,353,366,367,375,381,394,407,421,441,444,453,529,536,537,567,572,580,582,618,638,640,643,644 +0393_00006 10,11,15,19,20,179,181,182,256,257,284,285,286,287,333,334,345,346,352,353,356,357,359,366,371,372,373,374,375,377,381,385,388,391,392,397,398,404,417,419,421,431,435,436,441,442,443,444,446,447,448,450,453,454,465,471,473,483,491,492,494,496,503,507,517,521,522,524,525,531,536,539,540,541,546,547,549,550,553,554,556,557,565,571,574,575,577,578,579,580,581,583,585,586,593,596,598,600,601,604,608,609,614,619,620,624,625,629,634,635,638,639,641,642,656,657,658,661,665,666,669,672,673,674,678,679,681,684,685,692,696,703,709,710 +0393_00007 10,11,12,19,20,21,22,144,147,179,182,284,285,287,309,333,340,342,345,347,348,353,367,368,381,406,407,564,568,572,583,611,615,618,638,640,662,663,664,680,681,682,690,691,701,702 +0393_00008 10,11,12,13,19,20,21,22,23,144,147,179,182,186,189,284,285,287,309,333,340,342,345,347,348,353,367,368,381,406,407,564,568,572,583,611,615,618,638,640,662,663,664,680,681,682,690,691,701,702 +0393_00009 10,11,15,16,17,144,146,147,179,181,182,256,257,258,259,284,285,286,300,333,341,352,356,358,359,360,366,374,376,377,378,379,380,385,387,388,389,390,391,393,394,397,400,401,404,417,419,432,438,439,442,443,448,450,451,454,465,473,483,485,486,488,489,492,496,500,505,507,520,522,524,528,529,531,539,541,546,548,550,556,561,570,573,586,594,597,602,612,614,622,629,637,655,658,675 +0393_00010 10,11,15,19,20,284,285,286,287,345,346,352,353,366,375,381,391,392,421,441,444,453,537,541,567,603,660 +0393_00011 10,11,15,19,20,34,284,285,286,287,294,300,309,333,339,341,345,346,350,352,353,354,366,369,375,381,394,407,413,421,441,444,453,508,529,536,537,567,580,587,618,638,644 +0393_00012 10,11,15,19,20,179,181,182,256,257,284,285,286,287,309,333,334,345,346,352,353,356,357,359,366,371,372,373,374,377,381,385,388,391,397,404,407,417,419,421,431,435,436,441,442,443,444,446,447,448,450,453,454,465,471,473,483,491,492,494,496,503,507,517,521,522,524,525,531,536,539,540,541,546,547,549,550,553,554,556,557,565,571,574,575,577,578,579,580,581,583,585,586,593,596,598,600,601,604,608,609,614,618,619,620,624,625,629,634,635,638,639,641,642,656,657,658,661,665,666,668,669,672,673,674,678,679,681,684,685,692,696,703,709,710 +0393_00013 10,11,15,16,19,20,179,181,182,256,257,284,285,286,287,300,333,345,346,352,353,356,359,366,371,372,373,374,376,377,380,382,385,388,390,391,393,394,397,400,401,404,417,419,421,435,436,440,442,443,444,446,447,448,450,451,452,454,465,473,483,485,488,489,492,494,496,503,505,507,517,520,522,524,528,529,531,536,539,540,541,546,547,550,554,556,561,573,577,581,586,594,597,602,614,622,625,629,637,644,646,647,648,651,655,658,673,674,675 +0393_00014 10,11,12,15,19,20,179,180,256,284,285,286,287,300,309,333,334,339,341,342,345,346,352,353,356,357,366,371,372,381,382,383,385,394,407,417,421,431,435,441,442,444,447,453,471,491,499,517,521,525,529,536,537,542,543,549,553,557,565,567,571,574,575,579,580,583,585,591,593,596,600,604,607,608,609,618,619,620,635,638,641,642,644,652,656,661,665,668,669,678,679,680,681,684,685,689,690,693,697,699,705,709,710,711,715,778 +0393_00015 10,11,15,19,20,284,285,286,287,300,309,333,334,336,339,341,345,346,352,353,366,375,381,394,407,421,441,444,453,529,536,537,567,580,583,593,618,638,644,681,685,709,711 +0393_00016 10,11,15,19,20,284,285,286,287,300,309,333,334,336,339,341,345,346,352,353,366,375,381,394,407,421,441,444,453,529,536,537,567,580,583,593,618,638,644,681,685,709,710 +0393_00017 10,11,12,15,16,17,19,20,21,144,146,147,151,154,179,181,182,256,257,258,259,284,285,286,287,300,309,333,340,341,342,345,346,347,352,353,356,358,359,360,366,367,374,376,377,378,379,380,385,387,388,389,390,391,392,394,397,398,404,406,407,417,419,432,438,439,442,443,448,450,451,454,465,473,483,485,486,488,492,496,500,505,507,520,522,524,531,539,541,546,548,550,556,561,567,568,570,572,573,583,586,593,594,597,602,612,613,614,615,618,622,629,637,638,639,640,655,657,658,660,663,664,675,681,682,683,684,691,692,703 +0393_00018 10,11,19,20,144,147,256,257,284,285,287,309,333,342,345,347,353,356,367,371,372,382,385,406,407,410,417,421,433,435,437,442,444,447,449,463,471,477,491,494,499,517,521,525,536,538,542,543,549,553,554,557,565,566,568,571,572,574,575,579,580,583,585,590,595,596,598,600,604,605,606,607,609,615,618,620,621,624,627,633,635,638,641,642,652,656,661,663,664,665,667,668,669,672,673,678,679,680,681,685,690,691,693,694,695,702,706,707 +0393_00019 10,11,12,15,19,20,179,180,256,284,285,286,287,300,309,333,334,339,341,345,346,352,353,356,357,366,371,372,381,385,394,407,417,421,431,435,441,442,444,447,453,471,491,517,521,525,529,536,537,553,557,565,567,571,579,580,583,585,593,596,600,604,608,609,618,619,635,638,641,644,661,665,669,678,679,680,681,684,685,689,690,693,697,699,705,709,710,711 +0393_00020 10,11,19,20,21,179,180,256,284,285,287,309,333,334,342,345,353,356,357,371,372,381,382,383,385,407,417,421,431,435,441,442,444,447,453,471,491,494,499,517,521,525,536,542,543,545,549,553,554,557,565,568,571,574,575,579,580,583,585,591,596,598,600,604,607,609,618,619,620,624,632,635,638,641,642,652,656,661,664,665,668,669,672,673,678,679,680,681,682,685,687,689,690,691,693,694,699,700,702,705,706,709,710,711,715,736,762,778,799,825 +0393_00021 10,11,12,13,19,20,21,22,179,180,186,187,256,284,285,287,309,333,334,338,340,342,345,347,353,356,357,367,371,372,381,382,383,385,406,407,417,421,431,435,441,442,444,447,453,463,471,491,499,517,521,525,536,538,542,543,545,549,553,554,557,565,568,571,572,574,575,579,580,583,585,591,595,596,600,604,607,609,615,618,619,620,632,635,638,640,641,642,652,656,661,663,664,665,667,668,669,672,673,678,679,680,681,682,685,687,689,690,691,693,694,699,700,701,702,705,706,709,710,711,715,736,762,778,783,799,804,825 +0393_00022 10,11,12,15,16,19,20,144,146,147,179,180,256,257,258,284,285,286,287,300,309,333,334,339,341,345,346,352,353,356,357,358,359,366,371,372,373,374,377,378,381,385,386,387,388,391,393,394,397,400,401,404,407,417,419,421,431,432,435,436,438,441,442,443,444,446,447,448,450,453,454,465,471,473,483,491,492,496,503,507,517,521,522,524,525,528,529,531,536,537,539,540,541,546,547,550,553,556,557,565,567,571,577,578,579,580,583,585,586,593,596,600,601,604,608,609,614,618,619,629,634,635,638,641,644,657,658,661,665,666,669,678,679,680,681,684,685,689,690,692,693,696,697,698,699,700,703,705,709,710,711,713,759,822 +0393_00023 10,11,12,19,20,21,179,180,256,284,285,287,309,333,334,342,345,353,356,357,367,371,372,375,381,382,383,385,406,407,417,421,431,435,441,442,444,447,453,471,477,491,494,499,521,525,536,542,543,545,549,553,554,557,565,566,568,571,574,575,576,579,580,583,585,590,591,595,596,598,600,604,605,607,609,618,619,620,624,627,631,632,635,638,640,641,642,652,654,656,661,663,664,665,667,668,669,672,673,678,679,680,681,682,685,687,689,690,691,693,694,699,700,701,702,705,706,709,710,711,715,736,741,762,778,799,804,825 +0393_00024 10,11,12,19,20,21,179,180,256,284,285,287,309,333,334,342,345,353,356,357,367,371,372,375,381,382,383,385,406,407,417,421,431,435,441,442,444,447,453,471,477,491,499,517,521,525,542,543,545,549,553,554,557,565,566,568,571,574,575,579,583,585,590,591,595,596,600,604,605,607,609,618,619,620,627,631,632,635,638,641,642,652,656,661,663,664,665,667,668,669,672,673,678,679,680,681,689,690,700,709,710,711,715,736,762,778,799,825 +0393_00025 10,11,12,13,19,20,21,22,23,179,180,182,186,187,189,193,196,200,207,256,257,258,260,284,285,287,309,333,334,340,342,345,347,348,353,356,357,367,368,371,372,375,381,382,383,385,386,406,407,410,417,421,431,433,435,442,444,447,463,471,477,491,494,499,517,521,525,536,538,542,543,545,549,553,554,557,564,565,566,568,571,572,574,575,576,579,580,582,583,585,589,590,591,595,596,598,600,604,605,606,607,609,611,615,618,619,620,621,624,626,627,631,632,633,635,638,640,641,642,643,652,654,656,661,662,663,664,665,667,668,669,672,673,678,679,680,681,682,685,687,689,690,691,693,694,697,698,699,700,701,702,705,706,709,710,711,715,736,741,757,762,778,799,804,820,825 +0393_00026 10,11,12,13,19,20,21,22,144,148,179,182,185,186,284,285,287,309,333,334,336,340,342,345,347,348,353,367,368,375,381,406,407,417,421,431,435,441,442,444,447,453,477,491,499,525,536,554,557,564,568,572,574,580,583,595,600,611,615,618,620,638,640,641,642,661,662,663,664,667,668,673,679,680,681,682,685,690,691,693,694,701,702,709,710,711,713 +0393_00027 10,11,12,13,19,20,21,22,179,180,182,186,187,189,193,200,256,257,258,260,284,285,287,309,333,334,340,342,345,347,348,353,356,357,367,368,371,372,375,381,382,383,385,386,406,407,410,417,421,431,433,435,437,442,444,447,449,471,477,491,494,499,517,521,525,536,542,543,545,549,553,554,557,564,565,566,568,571,572,574,575,576,579,580,582,583,585,589,590,591,595,596,598,600,604,605,607,609,611,615,618,619,620,621,624,626,627,631,632,633,635,638,640,641,642,643,652,654,656,661,662,663,664,665,667,668,669,672,673,678,679,680,681,682,685,689,690,691,693,694,697,698,699,700,701,702,705,706,709,710,711,713,715,736,741,757,762,778,799,804,820,825 +0393_00028 10,11,12,13,19,20,21,22,179,180,182,186,187,189,193,200,256,257,258,260,284,285,287,309,333,334,340,342,345,347,348,353,356,357,367,368,371,372,381,382,383,385,386,406,407,410,417,421,431,433,435,442,444,447,471,477,491,494,499,517,521,525,536,542,543,549,553,554,557,564,565,566,568,571,572,574,575,576,579,580,582,583,585,589,590,591,595,596,598,600,604,605,607,609,611,615,618,619,620,621,624,626,627,633,635,638,640,641,642,643,652,654,656,661,662,663,664,665,667,668,669,672,673,678,679,680,681,682,685,689,690,691,693,694,697,698,699,701,702,705,706,709,710,711,715,741,757,778,804,820 +0393_00029 10,11,12,13,19,20,21,22,179,180,182,186,187,189,193,200,256,257,258,260,284,285,287,309,333,334,340,342,345,347,348,353,356,357,367,368,371,372,375,381,382,383,385,386,406,407,410,417,421,431,433,435,437,442,444,447,449,471,477,491,494,499,517,521,525,536,542,543,549,553,554,557,564,565,566,568,571,572,574,575,576,579,580,582,583,585,589,590,595,596,598,600,604,605,607,609,611,615,618,619,620,621,624,626,627,633,635,638,640,641,642,643,652,654,656,661,662,663,664,665,667,669,672,673,678,679,680,681,682,685,689,690,691,693,694,697,698,699,700,701,702,705,706,709,710,711,713,715,741,757,778,804,820 +0393_00030 10,11,12,19,284,285,287,333,345,347,353,367,375,417,421,435,437,442,444,447,449,491,517,525,554,557,565,583,600,641,661,665,672,673,679 +0393_00031 10,11,12,13,19,20,21,179,180,182,186,187,193,256,257,258,260,284,285,287,309,333,334,342,345,347,353,356,357,367,371,372,375,382,383,385,386,406,407,410,417,421,431,433,435,437,442,444,447,449,471,477,491,494,499,517,521,525,536,542,543,545,549,553,554,557,565,566,568,571,574,575,576,579,580,582,583,585,589,590,591,595,596,598,600,604,605,607,609,615,618,619,620,621,624,626,627,631,632,633,635,638,640,641,642,643,652,654,656,661,663,664,665,667,668,669,672,673,678,679,680,681,685,689,690,691,693,694,697,698,699,700,701,702,705,706,709,710,711,713,715,736,741,757,762,778,799,804,820,825 +0393_00032 10,11,12,19,20,144,150,179,180,186,187,284,285,287,309,333,334,335,336,342,345,353,375,381,406,407,417,421,431,441,442,444,447,453,491,525,536,554,557,564,574,583,595,600,615,618,620,638,641,661,662,667,668,672,679,680,681,689,690,697,698,699,700,709,710,711,712,713,778,799,819 +0393_00033 10,11,12,13,14,19,20,21,22,116,117,144,145,147,151,179,180,182,186,187,189,193,194,200,207,284,285,287,309,333,334,335,336,338,340,342,345,347,348,353,367,368,375,381,406,407,564,568,572,583,611,615,618,638,640,662,663,664,680,681,682,689,690,691,697,698,699,700,701,702,709,710,711,712,713,777,778,798,799,819,820,840,841,861,862 diff --git a/processed_data/0393/0393_gradient.tsv b/processed_data/0393/0393_gradient.tsv new file mode 100644 index 000000000..f442367da --- /dev/null +++ b/processed_data/0393/0393_gradient.tsv @@ -0,0 +1,8 @@ +t [min] flow rate [ml/min] A [%] B [%] +0 0.3 95 5 +6 0.3 80 20 +13 0.3 65 35 +18 0.3 50 50 +24 0.3 35 65 +30 0.3 10 90 +40 0.3 10 90 diff --git a/processed_data/0393/0393_info.tsv b/processed_data/0393/0393_info.tsv new file mode 100644 index 000000000..927840888 --- /dev/null +++ b/processed_data/0393/0393_info.tsv @@ -0,0 +1,2 @@ +id url source comment authors name missing information mail +0393 10.1016/j.jpba.2012.10.024 Submitted by Fangyuan Sun Meng-Hua Liu, Xin Tong, Jin-Xu Wang, Wei Zou, Hui Cao, Wei-Wei Su SQFZ_injection diff --git a/processed_data/0393/0393_metadata.tsv b/processed_data/0393/0393_metadata.tsv new file mode 100644 index 000000000..c244599ff --- /dev/null +++ b/processed_data/0393/0393_metadata.tsv @@ -0,0 +1,2 @@ +id column.name column.usp.code column.length column.id column.particle.size column.temperature column.flowrate column.t0 eluent.A.h2o eluent.A.meoh eluent.A.acn eluent.A.iproh eluent.A.acetone eluent.A.hex eluent.A.chcl3 eluent.A.ch2cl2 eluent.A.hept eluent.A.formic eluent.A.formic.unit eluent.A.acetic eluent.A.acetic.unit eluent.A.trifluoroacetic eluent.A.trifluoroacetic.unit eluent.A.phosphor eluent.A.phosphor.unit eluent.A.nh4ac eluent.A.nh4ac.unit eluent.A.nh4form eluent.A.nh4form.unit eluent.A.nh4carb eluent.A.nh4carb.unit eluent.A.nh4bicarb eluent.A.nh4bicarb.unit eluent.A.nh4f eluent.A.nh4f.unit eluent.A.nh4oh eluent.A.nh4oh.unit eluent.A.trieth eluent.A.trieth.unit eluent.A.triprop eluent.A.triprop.unit eluent.A.tribut eluent.A.tribut.unit eluent.A.nndimethylhex eluent.A.nndimethylhex.unit eluent.A.medronic eluent.A.medronic.unit eluent.A.pH eluent.B.h2o eluent.B.meoh eluent.B.acn eluent.B.iproh eluent.B.acetone eluent.B.hex eluent.B.chcl3 eluent.B.ch2cl2 eluent.B.hept eluent.B.formic eluent.B.formic.unit eluent.B.acetic eluent.B.acetic.unit eluent.B.trifluoroacetic eluent.B.trifluoroacetic.unit eluent.B.phosphor eluent.B.phosphor.unit eluent.B.nh4ac eluent.B.nh4ac.unit eluent.B.nh4form eluent.B.nh4form.unit eluent.B.nh4carb eluent.B.nh4carb.unit eluent.B.nh4bicarb eluent.B.nh4bicarb.unit eluent.B.nh4f eluent.B.nh4f.unit eluent.B.nh4oh eluent.B.nh4oh.unit eluent.B.trieth eluent.B.trieth.unit eluent.B.triprop eluent.B.triprop.unit eluent.B.tribut eluent.B.tribut.unit eluent.B.nndimethylhex eluent.B.nndimethylhex.unit eluent.B.medronic eluent.B.medronic.unit eluent.B.pH eluent.C.h2o eluent.C.meoh eluent.C.acn eluent.C.iproh eluent.C.acetone eluent.C.hex eluent.C.chcl3 eluent.C.ch2cl2 eluent.C.hept eluent.C.formic eluent.C.formic.unit eluent.C.acetic eluent.C.acetic.unit eluent.C.trifluoroacetic eluent.C.trifluoroacetic.unit eluent.C.phosphor eluent.C.phosphor.unit eluent.C.nh4ac eluent.C.nh4ac.unit eluent.C.nh4form eluent.C.nh4form.unit eluent.C.nh4carb eluent.C.nh4carb.unit eluent.C.nh4bicarb eluent.C.nh4bicarb.unit eluent.C.nh4f eluent.C.nh4f.unit eluent.C.nh4oh eluent.C.nh4oh.unit eluent.C.trieth eluent.C.trieth.unit eluent.C.triprop eluent.C.triprop.unit eluent.C.tribut eluent.C.tribut.unit eluent.C.nndimethylhex eluent.C.nndimethylhex.unit eluent.C.medronic eluent.C.medronic.unit eluent.C.pH eluent.D.h2o eluent.D.meoh eluent.D.acn eluent.D.iproh eluent.D.acetone eluent.D.hex eluent.D.chcl3 eluent.D.ch2cl2 eluent.D.hept eluent.D.formic eluent.D.formic.unit eluent.D.acetic eluent.D.acetic.unit eluent.D.trifluoroacetic eluent.D.trifluoroacetic.unit eluent.D.phosphor eluent.D.phosphor.unit eluent.D.nh4ac eluent.D.nh4ac.unit eluent.D.nh4form eluent.D.nh4form.unit eluent.D.nh4carb eluent.D.nh4carb.unit eluent.D.nh4bicarb eluent.D.nh4bicarb.unit eluent.D.nh4f eluent.D.nh4f.unit eluent.D.nh4oh eluent.D.nh4oh.unit eluent.D.trieth eluent.D.trieth.unit eluent.D.triprop eluent.D.triprop.unit eluent.D.tribut eluent.D.tribut.unit eluent.D.nndimethylhex eluent.D.nndimethylhex.unit eluent.D.medronic eluent.D.medronic.unit eluent.D.pH gradient.start.A gradient.start.B gradient.start.C gradient.start.D gradient.end.A gradient.end.B gradient.end.C gradient.end.D +0393 Agilent ZORBAX Eclipse Plus C18 L1 100 2.1 1.8 25 0.3 0.735 100 0 0 0 0 0 0 0 0 0 0.1 % 0 0 0 0 0 0 0 0 0 0 0 0 0 0 100 0 0 0 0 0 0 0 0 0 % 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 95 5 0 0 10 90 0 0 diff --git a/processed_data/0393/0393_report_canonical.pdf b/processed_data/0393/0393_report_canonical.pdf new file mode 100644 index 000000000..fa78cf9c2 Binary files /dev/null and b/processed_data/0393/0393_report_canonical.pdf differ diff --git a/processed_data/0393/0393_report_isomeric.pdf b/processed_data/0393/0393_report_isomeric.pdf new file mode 100644 index 000000000..9483c3b1a Binary files /dev/null and b/processed_data/0393/0393_report_isomeric.pdf differ diff --git a/processed_data/0393/0393_rtdata_canonical_success.tsv b/processed_data/0393/0393_rtdata_canonical_success.tsv new file mode 100644 index 000000000..430933bc9 --- /dev/null +++ b/processed_data/0393/0393_rtdata_canonical_success.tsv @@ -0,0 +1,34 @@ +id name formula rt smiles.std inchi.std inchikey.std classyfire.kingdom classyfire.superclass classyfire.class classyfire.subclass classyfire.level5 classyfire.level6 comment +0393_00001 C6H14N2O2 1.875 C(CCN)CC(C(=O)O)N InChI=1S/C6H14N2O2/c7-4-2-1-3-5(8)6(9)10/h5H,1-4,7-8H2,(H,9,10) KDXKERNSBIXSRK-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0393_00002 C6H14N4O2 2.053 C(CC(C(=O)O)N)CN=C(N)N InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10) ODKSFYDXXFIFQN-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0393_00003 C5H14NO 2.077 C[N+](C)(C)CCO InChI=1S/C5H14NO/c1-6(2,3)4-5-7/h7H,4-5H2,1-3H3/q+1 OEYIOHPDSNJKLS-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic nitrogen compounds (CHEMONTID:0004707) Organonitrogen compounds (CHEMONTID:0000278) Quaternary ammonium salts (CHEMONTID:0000503) Cholines (CHEMONTID:0001012) NA (NA) +0393_00004 C4H8N2O3 2.108 C(C(C(=O)O)N)C(=O)N InChI=1S/C4H8N2O3/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H2,6,7)(H,8,9) DCXYFEDJOCDNAF-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0393_00005 C4H9NO3 2.12 CC(C(C(=O)O)N)O InChI=1S/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8) AYFVYJQAPQTCCC-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0393_00006 C7H7NO2 2.212 C[N+]1=CC=CC(=C1)C(=O)[O-] InChI=1S/C7H7NO2/c1-8-4-2-3-6(5-8)7(9)10/h2-5H,1H3 WWNNZCOKKKDOPX-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Alkaloids and derivatives (CHEMONTID:0000279) NA (NA) NA (NA) NA (NA) NA (NA) +0393_00007 C12H22O11 2.401 C(C1C(C(C(C(O1)OC2(C(C(C(O2)CO)O)O)CO)O)O)O)O InChI=1S/C12H22O11/c13-1-4-6(16)8(18)9(19)11(21-4)23-12(3-15)10(20)7(17)5(2-14)22-12/h4-11,13-20H,1-3H2 CZMRCDWAGMRECN-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbohydrates and carbohydrate conjugates (CHEMONTID:0000011) Glycosyl compounds (CHEMONTID:0002105) O-glycosyl compounds (CHEMONTID:0002207) +0393_00008 C18H32O16 2.536 C(C1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3(C(C(C(O3)CO)O)O)CO)O)O)O)O)O)O)O InChI=1S/C18H32O16/c19-1-5-8(22)11(25)13(27)16(31-5)30-3-7-9(23)12(26)14(28)17(32-7)34-18(4-21)15(29)10(24)6(2-20)33-18/h5-17,19-29H,1-4H2 MUPFEKGTMRGPLJ-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbohydrates and carbohydrate conjugates (CHEMONTID:0000011) Oligosaccharides (CHEMONTID:0000198) NA (NA) +0393_00009 C5H5N5 2.732 C1=NC2=NC=NC(=C2N1)N InChI=1S/C5H5N5/c6-4-3-5(9-1-7-3)10-2-8-4/h1-2H,(H3,6,7,8,9,10) GFFGJBXGBJISGV-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Imidazopyrimidines (CHEMONTID:0001797) Purines and purine derivatives (CHEMONTID:0000245) 6-aminopurines (CHEMONTID:0002987) NA (NA) +0393_00010 C5H11NO2 2.799 C[N+](C)(C)CC(=O)[O-] InChI=1S/C5H11NO2/c1-6(2,3)4-5(7)8/h4H2,1-3H3 KWIUHFFTVRNATP-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0393_00011 C5H11NO2S 3.211 CSCCC(C(=O)O)N InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8) FFEARJCKVFRZRR-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0393_00012 C6H5NO2 3.339 C1=CC(=CN=C1)C(=O)O InChI=1S/C6H5NO2/c8-6(9)5-2-1-3-7-4-5/h1-4H,(H,8,9) PVNIIMVLHYAWGP-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Pyridines and derivatives (CHEMONTID:0000089) Pyridinecarboxylic acids and derivatives (CHEMONTID:0001322) Pyridinecarboxylic acids (CHEMONTID:0002414) NA (NA) +0393_00013 C4H4N2O2 4.199 C1=CNC(=O)NC1=O InChI=1S/C4H4N2O2/c7-3-1-2-5-4(8)6-3/h1-2H,(H2,5,6,7,8) ISAKRJDGNUQOIC-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Diazines (CHEMONTID:0001346) Pyrimidines and pyrimidine derivatives (CHEMONTID:0000075) Pyrimidones (CHEMONTID:0000291) NA (NA) +0393_00014 C9H11NO3 4.31 C1=CC(=CC=C1CC(C(=O)O)N)O InChI=1S/C9H11NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13) OUYCCCASQSFEME-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0393_00015 C6H13NO2 4.67 CCC(C)C(C(=O)O)N InChI=1S/C6H13NO2/c1-3-4(2)5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9) AGPKZVBTJJNPAG-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0393_00016 C6H13NO2 5.019 CC(C)CC(C(=O)O)N InChI=1S/C6H13NO2/c1-4(2)3-5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9) ROHFNLRQFUQHCH-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0393_00017 C10H13N5O4 5.245 C1=NC(=C2C(=N1)N(C=N2)C3C(C(C(O3)CO)O)O)N InChI=1S/C10H13N5O4/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(18)6(17)4(1-16)19-10/h2-4,6-7,10,16-18H,1H2,(H2,11,12,13) OIRDTQYFTABQOQ-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Nucleosides, nucleotides, and analogues (CHEMONTID:0000289) Purine nucleosides (CHEMONTID:0000479) NA (NA) NA (NA) NA (NA) +0393_00018 C6H6O3 7.093 C1=C(OC(=C1)C=O)CO InChI=1S/C6H6O3/c7-3-5-1-2-6(4-8)9-5/h1-3,8H,4H2 NOEGNKMFWQHSLB-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbonyl compounds (CHEMONTID:0001831) Aldehydes (CHEMONTID:0000124) Aryl-aldehydes (CHEMONTID:0003213) +0393_00019 C9H11NO2 7.217 C1=CC=C(C=C1)CC(C(=O)O)N InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12) COLNVLDHVKWLRT-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0393_00020 C7H6O4 7.742 C1=CC(=C(C=C1C(=O)O)O)O InChI=1S/C7H6O4/c8-5-2-1-4(7(10)11)3-6(5)9/h1-3,8-9H,(H,10,11) YQUVCSBJEUQKSH-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Benzoic acids and derivatives (CHEMONTID:0000176) Hydroxybenzoic acid derivatives (CHEMONTID:0001248) NA (NA) +0393_00021 C16H18O9 8.987 C1C(C(C(CC1(C(=O)O)O)OC(=O)C=CC2=CC(=C(C=C2)O)O)O)O InChI=1S/C16H18O9/c17-9-3-1-8(5-10(9)18)2-4-13(20)25-12-7-16(24,15(22)23)6-11(19)14(12)21/h1-5,11-12,14,17-19,21,24H,6-7H2,(H,22,23) CWVRJTMFETXNAD-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Alcohols and polyols (CHEMONTID:0000129) Cyclic alcohols and derivatives (CHEMONTID:0001292) Cyclitols and derivatives (CHEMONTID:0002509) +0393_00022 C11H12N2O2 9.704 C1=CC=C2C(=C1)C(=CN2)CC(C(=O)O)N InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15) QIVBCDIJIAJPQS-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Indoles and derivatives (CHEMONTID:0000211) Indolyl carboxylic acids and derivatives (CHEMONTID:0001290) NA (NA) NA (NA) +0393_00023 C9H10O5 9.871 COC1=CC(=CC(=C1O)OC)C(=O)O InChI=1S/C9H10O5/c1-13-6-3-5(9(11)12)4-7(14-2)8(6)10/h3-4,10H,1-2H3,(H,11,12) JMSVCTWVEWCHDZ-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Benzoic acids and derivatives (CHEMONTID:0000176) Hydroxybenzoic acid derivatives (CHEMONTID:0001248) Gallic acid and derivatives (CHEMONTID:0001251) +0393_00024 C10H10O4 11.491 COC1=C(C=CC(=C1)C=CC(=O)O)O InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13) KSEBMYQBYZTDHS-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Cinnamic acids and derivatives (CHEMONTID:0000476) Hydroxycinnamic acids and derivatives (CHEMONTID:0001391) Hydroxycinnamic acids (CHEMONTID:0002503) NA (NA) +0393_00025 C27H30O16 11.56 CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC(=C(C=C5)O)O)O)O)O)O)O)O InChI=1S/C27H30O16/c1-8-17(32)20(35)22(37)26(40-8)39-7-15-18(33)21(36)23(38)27(42-15)43-25-19(34)16-13(31)5-10(28)6-14(16)41-24(25)9-2-3-11(29)12(30)4-9/h2-6,8,15,17-18,20-23,26-33,35-38H,7H2,1H3 IKGXIBQEEMLURG-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Flavonoids (CHEMONTID:0000334) Flavonoid glycosides (CHEMONTID:0001111) Flavonoid O-glycosides (CHEMONTID:0001583) Flavonoid-3-O-glycosides (CHEMONTID:0003531) +0393_00026 C17H24O10 13.865 COC(=O)C1=COC(C2C1CC=C2CO)OC3C(C(C(C(O3)CO)O)O)O InChI=1S/C17H24O10/c1-24-15(23)9-6-25-16(11-7(4-18)2-3-8(9)11)27-17-14(22)13(21)12(20)10(5-19)26-17/h2,6,8,10-14,16-22H,3-5H2,1H3 IBFYXTRXDNAPMM-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Prenol lipids (CHEMONTID:0000259) Terpene glycosides (CHEMONTID:0002049) Iridoid O-glycosides (CHEMONTID:0004081) NA (NA) +0393_00027 C22H22O10 17.606 COC1=C(C=C(C=C1)C2=COC3=C(C2=O)C=CC(=C3)OC4C(C(C(C(O4)CO)O)O)O)O InChI=1S/C22H22O10/c1-29-15-5-2-10(6-14(15)24)13-9-30-16-7-11(3-4-12(16)18(13)25)31-22-21(28)20(27)19(26)17(8-23)32-22/h2-7,9,17,19-24,26-28H,8H2,1H3 WACBUPFEGWUGPB-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Isoflavonoids (CHEMONTID:0002506) Isoflavonoid O-glycosides (CHEMONTID:0000507) NA (NA) NA (NA) +0393_00028 C21H20O10 18.203 C1=CC(=CC=C1C2=CC(=O)C3=C(C=C(C=C3O2)OC4C(C(C(C(O4)CO)O)O)O)O)O InChI=1S/C21H20O10/c22-8-16-18(26)19(27)20(28)21(31-16)29-11-5-12(24)17-13(25)7-14(30-15(17)6-11)9-1-3-10(23)4-2-9/h1-7,16,18-24,26-28H,8H2 KMOUJOKENFFTPU-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Flavonoids (CHEMONTID:0000334) Flavonoid glycosides (CHEMONTID:0001111) Flavonoid O-glycosides (CHEMONTID:0001583) Flavonoid-7-O-glycosides (CHEMONTID:0003533) +0393_00029 C22H22O9 21.561 COC1=CC=C(C=C1)C2=COC3=C(C2=O)C=CC(=C3)OC4C(C(C(C(O4)CO)O)O)O InChI=1S/C22H22O9/c1-28-12-4-2-11(3-5-12)15-10-29-16-8-13(6-7-14(16)18(15)24)30-22-21(27)20(26)19(25)17(9-23)31-22/h2-8,10,17,19-23,25-27H,9H2,1H3 MGJLSBDCWOSMHL-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Isoflavonoids (CHEMONTID:0002506) Isoflavonoid O-glycosides (CHEMONTID:0000507) NA (NA) NA (NA) +0393_00030 C9H14O 22.726 CCCCC=CC=CC=O InChI=1S/C9H14O/c1-2-3-4-5-6-7-8-9-10/h5-9H,2-4H2,1H3 ZHHYXNZJDGDGPJ-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbonyl compounds (CHEMONTID:0001831) Aldehydes (CHEMONTID:0000124) Medium-chain aldehydes (CHEMONTID:0002229) +0393_00031 C16H12O5 23.61 COC1=C(C=C(C=C1)C2=COC3=C(C2=O)C=CC(=C3)O)O InChI=1S/C16H12O5/c1-20-14-5-2-9(6-13(14)18)12-8-21-15-7-10(17)3-4-11(15)16(12)19/h2-8,17-18H,1H3 ZZAJQOPSWWVMBI-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Isoflavonoids (CHEMONTID:0002506) O-methylated isoflavonoids (CHEMONTID:0002586) 4'-O-methylated isoflavonoids (CHEMONTID:0002606) 3'-hydroxy,4'-methoxyisoflavonoids (CHEMONTID:0003651) +0393_00032 C15H20O3 30.088 CC1=C2CC3C(=C)CCCC3(CC2(OC1=O)O)C InChI=1S/C15H20O3/c1-9-5-4-6-14(3)8-15(17)12(7-11(9)14)10(2)13(16)18-15/h11,17H,1,4-8H2,2-3H3 FBMORZZOJSDNRQ-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Prenol lipids (CHEMONTID:0000259) Terpene lactones (CHEMONTID:0001283) Sesquiterpene lactones (CHEMONTID:0001543) Eudesmanolides, secoeudesmanolides, and derivatives (CHEMONTID:0001772) +0393_00033 C41H68O14 32.164 CC1(C(CCC23C1C(CC4C2(C3)CCC5(C4(CC(C5C6(CCC(O6)C(C)(C)O)C)O)C)C)OC7C(C(C(C(O7)CO)O)O)O)OC8C(C(C(CO8)O)O)O)C InChI=1S/C41H68O14/c1-35(2)24(54-33-29(48)26(45)20(44)17-51-33)9-11-41-18-40(41)13-12-37(5)31(39(7)10-8-25(55-39)36(3,4)50)19(43)15-38(37,6)23(40)14-21(32(35)41)52-34-30(49)28(47)27(46)22(16-42)53-34/h19-34,42-50H,8-18H2,1-7H3 QMNWISYXSJWHRY-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Steroids and steroid derivatives (CHEMONTID:0000258) Steroidal glycosides (CHEMONTID:0001013) Steroidal saponins (CHEMONTID:0002364) Cucurbitacin glycosides (CHEMONTID:0001687) diff --git a/processed_data/0393/0393_rtdata_isomeric_success.tsv b/processed_data/0393/0393_rtdata_isomeric_success.tsv new file mode 100644 index 000000000..a33e83432 --- /dev/null +++ b/processed_data/0393/0393_rtdata_isomeric_success.tsv @@ -0,0 +1,34 @@ +id name formula rt smiles.std inchi.std inchikey.std classyfire.kingdom classyfire.superclass classyfire.class classyfire.subclass classyfire.level5 classyfire.level6 comment +0393_00001 C6H14N2O2 1.875 C(CCN)C[C@@H](C(=O)O)N InChI=1S/C6H14N2O2/c7-4-2-1-3-5(8)6(9)10/h5H,1-4,7-8H2,(H,9,10)/t5-/m0/s1 KDXKERNSBIXSRK-YFKPBYRVSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0393_00002 C6H14N4O2 2.053 C(C[C@@H](C(=O)O)N)CN=C(N)N InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/m0/s1 ODKSFYDXXFIFQN-BYPYZUCNSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0393_00003 C5H14NO 2.077 C[N+](C)(C)CCO InChI=1S/C5H14NO/c1-6(2,3)4-5-7/h7H,4-5H2,1-3H3/q+1 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C([C@@H]1[C@@H]([C@@H]([C@H]([C@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@H](O2)O[C@]3([C@H]([C@@H]([C@H](O3)CO)O)O)CO)O)O)O)O)O)O)O InChI=1S/C18H32O16/c19-1-5-8(22)11(25)13(27)16(31-5)30-3-7-9(23)12(26)14(28)17(32-7)34-18(4-21)15(29)10(24)6(2-20)33-18/h5-17,19-29H,1-4H2/t5-,6-,7-,8+,9-,10-,11+,12+,13-,14-,15+,16+,17-,18+/m1/s1 MUPFEKGTMRGPLJ-ZQSKZDJDSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbohydrates and carbohydrate conjugates (CHEMONTID:0000011) Oligosaccharides (CHEMONTID:0000198) NA (NA) +0393_00009 C5H5N5 2.732 C1=NC2=NC=NC(=C2N1)N InChI=1S/C5H5N5/c6-4-3-5(9-1-7-3)10-2-8-4/h1-2H,(H3,6,7,8,9,10) GFFGJBXGBJISGV-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Imidazopyrimidines (CHEMONTID:0001797) Purines and purine derivatives (CHEMONTID:0000245) 6-aminopurines (CHEMONTID:0002987) NA (NA) +0393_00010 C5H11NO2 2.799 C[N+](C)(C)CC(=O)[O-] 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compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Isoflavonoids (CHEMONTID:0002506) Isoflavonoid O-glycosides (CHEMONTID:0000507) NA (NA) NA (NA) +0393_00030 C9H14O 22.726 CCCC/C=C/C=C/C=O InChI=1S/C9H14O/c1-2-3-4-5-6-7-8-9-10/h5-9H,2-4H2,1H3/b6-5+,8-7+ ZHHYXNZJDGDGPJ-BSWSSELBSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbonyl compounds (CHEMONTID:0001831) Aldehydes (CHEMONTID:0000124) Medium-chain aldehydes (CHEMONTID:0002229) +0393_00031 C16H12O5 23.61 COC1=C(C=C(C=C1)C2=COC3=C(C2=O)C=CC(=C3)O)O InChI=1S/C16H12O5/c1-20-14-5-2-9(6-13(14)18)12-8-21-15-7-10(17)3-4-11(15)16(12)19/h2-8,17-18H,1H3 ZZAJQOPSWWVMBI-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Isoflavonoids (CHEMONTID:0002506) O-methylated isoflavonoids (CHEMONTID:0002586) 4'-O-methylated isoflavonoids (CHEMONTID:0002606) 3'-hydroxy,4'-methoxyisoflavonoids (CHEMONTID:0003651) +0393_00032 C15H20O3 30.088 CC1=C2C[C@H]3C(=C)CCC[C@@]3(C[C@@]2(OC1=O)O)C InChI=1S/C15H20O3/c1-9-5-4-6-14(3)8-15(17)12(7-11(9)14)10(2)13(16)18-15/h11,17H,1,4-8H2,2-3H3/t11-,14+,15-/m0/s1 FBMORZZOJSDNRQ-GLQYFDAESA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Prenol lipids (CHEMONTID:0000259) Terpene lactones (CHEMONTID:0001283) Sesquiterpene lactones (CHEMONTID:0001543) Eudesmanolides, secoeudesmanolides, and derivatives (CHEMONTID:0001772) +0393_00033 C41H68O14 32.164 C[C@]12CC[C@@]34C[C@@]35CC[C@@H](C([C@@H]5[C@H](C[C@H]4[C@@]1(C[C@@H]([C@@H]2[C@]6(CC[C@H](O6)C(C)(C)O)C)O)C)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)(C)C)O[C@H]8[C@@H]([C@H]([C@@H](CO8)O)O)O InChI=1S/C41H68O14/c1-35(2)24(54-33-29(48)26(45)20(44)17-51-33)9-11-41-18-40(41)13-12-37(5)31(39(7)10-8-25(55-39)36(3,4)50)19(43)15-38(37,6)23(40)14-21(32(35)41)52-34-30(49)28(47)27(46)22(16-42)53-34/h19-34,42-50H,8-18H2,1-7H3/t19-,20+,21-,22+,23-,24-,25-,26-,27+,28-,29+,30+,31-,32-,33-,34+,37+,38-,39+,40-,41+/m0/s1 QMNWISYXSJWHRY-YLNUDOOFSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Steroids and steroid derivatives (CHEMONTID:0000258) Steroidal glycosides (CHEMONTID:0001013) Steroidal saponins (CHEMONTID:0002364) Cucurbitacin glycosides (CHEMONTID:0001687) diff --git a/processed_data/0393/0393_validation_qspr_outliers.tsv b/processed_data/0393/0393_validation_qspr_outliers.tsv new file mode 100644 index 000000000..da06a6db3 --- /dev/null +++ b/processed_data/0393/0393_validation_qspr_outliers.tsv @@ -0,0 +1,3 @@ +id error +0393_00025 10.572796017258659 +0393_00032 10.232079980413339 diff --git a/processed_data/0394/0394_descriptors_canonical_success.tsv b/processed_data/0394/0394_descriptors_canonical_success.tsv new file mode 100644 index 000000000..8b72fc0ba --- /dev/null +++ b/processed_data/0394/0394_descriptors_canonical_success.tsv @@ -0,0 +1,184 @@ +id Wlambda1.unity Wlambda2.unity Wlambda3.unity Wnu1.unity Wnu2.unity Wgamma1.unity Wgamma2.unity Wgamma3.unity Weta1.unity Weta2.unity Weta3.unity WT.unity WA.unity WV.unity WK.unity WG.unity WD.unity BCUTw.1l BCUTw.1h BCUTc.1l BCUTc.1h BCUTp.1l BCUTp.1h Fsp3 XLogP MW LipinskiFailures nRotB MLogP nAtomP nAtomLC nB nBase nAtom nAromBond naAromAtom ALogP ALogp2 AMR nAcid nSmallRings nAromRings nRingBlocks nAromBlocks nRings3 nRings4 nRings5 nRings6 nRings7 nRings8 nRings9 tpsaEfficiency Zagreb WPATH WPOL WTPT.1 WTPT.2 WTPT.3 WTPT.4 WTPT.5 VAdjMat VABC TopoPSA topoShape geomShape PetitjeanNumber MDEC.11 MDEC.12 MDEC.13 MDEC.14 MDEC.22 MDEC.23 MDEC.24 MDEC.33 MDEC.34 MDEC.44 MDEO.11 MDEO.12 MDEO.22 MDEN.11 MDEN.12 MDEN.13 MDEN.22 MDEN.23 MDEN.33 khs.sLi khs.ssBe khs.ssssBe khs.ssBH khs.sssB khs.ssssB khs.sCH3 khs.dCH2 khs.ssCH2 khs.tCH khs.dsCH khs.aaCH khs.sssCH khs.ddC khs.tsC khs.dssC khs.aasC khs.aaaC khs.ssssC khs.sNH3 khs.sNH2 khs.ssNH2 khs.dNH khs.ssNH khs.aaNH khs.tN khs.sssNH khs.dsN khs.aaN khs.sssN khs.ddsN khs.aasN khs.ssssN khs.sOH khs.dO khs.ssO khs.aaO khs.sF khs.sSiH3 khs.ssSiH2 khs.sssSiH khs.ssssSi khs.sPH2 khs.ssPH khs.sssP khs.dsssP khs.sssssP khs.sSH khs.dS khs.ssS khs.aaS khs.dssS khs.ddssS khs.sCl khs.sGeH3 khs.ssGeH2 khs.sssGeH khs.ssssGe khs.sAsH2 khs.ssAsH khs.sssAs khs.sssdAs khs.sssssAs khs.sSeH khs.dSe khs.ssSe khs.aaSe khs.dssSe khs.ddssSe khs.sBr khs.sSnH3 khs.ssSnH2 khs.sssSnH khs.ssssSn khs.sI khs.sPbH3 khs.ssPbH2 khs.sssPbH khs.ssssPb Kier1 Kier2 Kier3 HybRatio fragC FMF ECCEN SP.0 SP.1 SP.2 SP.3 SP.4 SP.5 SP.6 SP.7 VP.0 VP.1 VP.2 VP.3 VP.4 VP.5 VP.6 VP.7 SPC.4 SPC.5 SPC.6 VPC.4 VPC.5 VPC.6 SC.3 SC.4 SC.5 SC.6 VC.3 VC.4 VC.5 VC.6 SCH.3 SCH.4 SCH.5 SCH.6 SCH.7 VCH.3 VCH.4 VCH.5 VCH.6 VCH.7 C1SP1 C2SP1 C1SP2 C2SP2 C3SP2 C1SP3 C2SP3 C3SP3 C4SP3 ATSp1 ATSp2 ATSp3 ATSp4 ATSp5 ATSm1 ATSm2 ATSm3 ATSm4 ATSm5 ATSc1 ATSc2 ATSc3 ATSc4 ATSc5 nHBDon nHBAcc PPSA.1 PPSA.2 PPSA.3 PNSA.1 PNSA.2 PNSA.3 DPSA.1 DPSA.2 DPSA.3 FPSA.1 FPSA.2 FPSA.3 FNSA.1 FNSA.2 FNSA.3 WPSA.1 WPSA.2 WPSA.3 WNSA.1 WNSA.2 WNSA.3 RPCG RNCG RPCS RNCS THSA TPSA RHSA RPSA bpol apol MOMI.X MOMI.Y MOMI.Z MOMI.XY MOMI.XZ MOMI.YZ MOMI.R LOBMAX LOBMIN GRAV.1 GRAV.2 GRAV.3 GRAVH.1 GRAVH.2 GRAVH.3 GRAV.4 GRAV.5 GRAV.6 +0394_00001 11.993732212060557 14.009097712055222 -0.34809048190335534 0.022595392789646854 4.9481179945774505 6.034755402552593 1 0.063 59.110377681832105 0 0 1.68 0 3 3 1 13 0 0 0.3200999999999997 0.10246400999999981 19.9881 0 0 0 0 0 0 0 0 0 0 0 0 0.05484692857376039 12 9 0 6.732050807568878 1.6830127018922194 2.7320508075688776 0 2.7320508075688776 2.584962500721156 3.24 1 0.5 1.5000000000000004 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4 1.3333333333333333 1 132.01 0 9 3.5773502691896257 1.7320508075688776 1.7320508075688776 0 0 0 0 0 3.447213595499958 1.3416407864998738 1.3416407864998738 0 0 0 0 0 0 0 0 0 0 0 0.5773502691896258 0 0 0 0.44721359549995793 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 110.23975300000006 89.75248875000007 73.90899675000004 0 0 4.35998030127648 3.4985457995413354 3 0 0 0.0969809791919736 -0.07273573439398019 0.0242452447979934 0 0 0 1 11.818863 12.381136999999999 +0394_00002 11.993732212060557 14.009097712055226 -0.3613294849666819 0.03278995988932001 4.7577023727424095 6.225293641148437 1 0.31700000000000006 59.110377681832105 0 0 1.68 0 3 3 1 13 0 0 0.07870000000000044 0.0061936900000000685 19.084999999999997 0 0 0 0 0 0 0 0 0 0 0 0 0.44046823502754484 12 9 0 6.732050807568878 1.6830127018922194 2.2440169358562927 0 2.2440169358562927 2.584962500721156 26.02 1 0.5 0.4999999999999999 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2 0 0 0 0 0 1 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4 1.3333333333333333 1 132.01 0 9 3.5773502691896257 1.7320508075688776 1.7320508075688776 0 0 0 0 0 3.1547005383792515 1.488033871712585 1.2440169358562925 0 0 0 0 0 0 0 0 0 0 0 0.5773502691896258 0 0 0 0.3333333333333333 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2 1 0 0 112.36283612500006 92.44717050000006 73.58623256250004 0 0 4.35998030127648 3.166181933180445 3.3323638663608905 0 0 0.027114657233707578 -0.008444788561275587 -0.005112540055578202 0 0 1 1 9.178863000000002 12.381136999999999 +0394_00003 11.993187996297847 14.018190817699661 -0.3641357348517343 0.041755076767503105 4.892579182741879 10.160881439048195 1 -0.6650000000000011 872.4599415247983 4 51 4.869999999999999 0 25 60 15 170 0 0 -3.277399999999996 10.741350759999975 273.68989999999997 0 0 0 0 0 0 0 0 0 0 0 0 0.2647554241709494 252 20988 72 119.8349380848579 1.9645071817189819 43.36729466695968 0 43.36729466695968 6.906890595608519 230.84000000000003 1 0.5 0 4.524373749072591 0 0 0 0 0 0 0 0 0 0 0 1.5325644849891695 0 4.798318880535422 0 0 2.5957187781820066 0 0 0 0 0 0 1 0 45 0 0 0 0 0 0 0 0 0 0 0 8 0 0 0 0 0 0 0 0 7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 61 47.94765840220386 38.93518518518518 1 24901.15 0 2320 44.861257037721984 29.937175130420048 21.927656511881224 16.04180166495115 11.637490828010522 8.884683261223874 6.181088888456345 4.299038105676655 40.56910247541131 25.613876191251038 17.504187441156713 11.947721181979105 8.356288824184897 5.776793899915412 3.7594025893837397 2.428201178369308 3.0310889132455365 4.286607049870562 4.656754347975772 2.3478713763747803 3.320391543176795 3.2163407582610253 1.4288690166235207 0 0 0 1.1067971810589328 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 30 16 0 0 3847.554404817558 4042.563829587246 4611.454586310909 5028.141625886495 5355.103464399192 66.39970451914719 64.819276062232845 70.81927606223283 76.81927606223283 83.20590615105121 0.8884443641930864 -0.4493960812791167 -0.028987861199986763 -0.45153762455474117 1.0179988165456786 8 15 127.739563 170.1404369999998 +0394_00004 11.99640049892466 15.997942764018891 -0.4199308137363854 0.08077409669387219 4.110018530422844 8.414377867134085 1 -0.837 104.17095817210648 0 2 1.7899999999999998 0 5 6 2 21 0 0 -1.5741 2.47779081 29.0791 0 0 0 0 0 0 0 0 0 0 0 0 0.1943182997056794 28 46 4 12.448985386504598 1.778426483786371 5.528490257669732 2.373160171779821 3.1553300858899105 3.584962500721156 20.23 1 0.5 1.5000000000000004 2.449489742783178 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 7 2.34375 6 1 358.02 0 38 5.914213562373096 3.0606601717798214 3.310660171779822 1 0.75 0 0 0 5.5685339390596 3.4375481095764804 4.198480531902895 1.2187740547882402 0.4743416490252569 0 0 0 0.75 1 0.25 1.0606601717798212 0.8278950396185306 0.15811388300841897 1.5606601717798212 0.35355339059327373 0 0 2.2071067811865475 0.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2 0 0 0 289.72633089062515 284.3616576562502 328.1462579648441 144.1739955937501 76.08173987109379 8.134449336817426 6.996819709854345 8.49827391031301 4.553461597066616 3.996275931397695 0.20663751209642012 -0.12325535408795996 -0.0419475711847097 0.11212356056513526 -0.05023939134067566 1 1 17.944898000000002 20.037101999999997 +0394_00005 11.99347873986245 30.9737626974915 -0.38776163642520645 0.44889767622521903 2.4616608771829265 9.201254478687586 0.625 -3.1010000000000004 295.18676347195884 0 4 1.13 6 10 20 0 33 0 0 -3.6919999999999993 13.630863999999995 60.41230000000001 2 2 1 2 1 0 0 2 0 0 0 0 0.5689749306501417 100 714 26 37.49835059019936 1.9735973994841767 30.363473887150473 18.20590724956527 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khs.sssB khs.ssssB khs.sCH3 khs.dCH2 khs.ssCH2 khs.tCH khs.dsCH khs.aaCH khs.sssCH khs.ddC khs.tsC khs.dssC khs.aasC khs.aaaC khs.ssssC khs.sNH3 khs.sNH2 khs.ssNH2 khs.dNH khs.ssNH khs.aaNH khs.tN khs.sssNH khs.dsN khs.aaN khs.sssN khs.ddsN khs.aasN khs.ssssN khs.sOH khs.dO khs.ssO khs.aaO khs.sF khs.sSiH3 khs.ssSiH2 khs.sssSiH khs.ssssSi khs.sPH2 khs.ssPH khs.sssP khs.dsssP khs.sssssP khs.sSH khs.dS khs.ssS khs.aaS khs.dssS khs.ddssS khs.sCl khs.sGeH3 khs.ssGeH2 khs.sssGeH khs.ssssGe khs.sAsH2 khs.ssAsH khs.sssAs khs.sssdAs khs.sssssAs khs.sSeH khs.dSe khs.ssSe khs.aaSe khs.dssSe khs.ddssSe khs.sBr khs.sSnH3 khs.ssSnH2 khs.sssSnH khs.ssssSn khs.sI khs.sPbH3 khs.ssPbH2 khs.sssPbH khs.ssssPb Kier1 Kier2 Kier3 HybRatio fragC FMF ECCEN SP.0 SP.1 SP.2 SP.3 SP.4 SP.5 SP.6 SP.7 VP.0 VP.1 VP.2 VP.3 VP.4 VP.5 VP.6 VP.7 SPC.4 SPC.5 SPC.6 VPC.4 VPC.5 VPC.6 SC.3 SC.4 SC.5 SC.6 VC.3 VC.4 VC.5 VC.6 SCH.3 SCH.4 SCH.5 SCH.6 SCH.7 VCH.3 VCH.4 VCH.5 VCH.6 VCH.7 C1SP1 C2SP1 C1SP2 C2SP2 C3SP2 C1SP3 C2SP3 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a/processed_data/0394/0394_fingerprints_ecfp6_canonical_success.tsv b/processed_data/0394/0394_fingerprints_ecfp6_canonical_success.tsv new file mode 100644 index 000000000..803412276 --- /dev/null +++ b/processed_data/0394/0394_fingerprints_ecfp6_canonical_success.tsv @@ -0,0 +1,184 @@ +id bits.on +0394_00001 83,144,670,948 +0394_00002 141,207,481,802,843,948 +0394_00003 32,62,77,142,153,190,233,268,271,425,433,436,481,486,545,670,764,778,826,844,913,948,968,987,994 +0394_00004 153,326,626,666,700,718,833,916,919,932,948 +0394_00005 54,57,89,134,139,153,163,256,266,282,302,319,334,347,369,374,387,395,405,412,461,481,498,508,524,555,588,626,638,680,692,693,719,743,763,771,785,791,796,887,891,894,919,925,936,954,968,974 +0394_00006 20,138,153,197,207,301,387,390,434,508,511,526,575,626,627,700,707,727,754,779,831,833,919,932,948 +0394_00007 19,52,62,63,74,153,186,207,231,280,323,347,388,430,541,549,569,672,731,778,826,880,915,948,994,1017 +0394_00008 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20,39,49,94,107,141,153,172,207,231,235,247,261,298,349,383,427,470,480,481,508,512,516,527,530,602,626,635,673,727,739,752,779,802,823,852,917,948,952 +0394_00056 20,52,94,107,141,153,156,207,231,235,236,247,254,261,349,381,383,406,427,452,480,481,508,512,516,530,563,602,626,673,727,739,752,762,802,868,917,948,994,1024 +0394_00057 15,26,89,94,122,158,199,222,365,371,376,519,524,584,596,626,681,686,697,707,719,731,772,828,855,883,913,936,937,948,985 +0394_00058 1,4,15,17,40,73,85,89,134,164,182,222,328,337,353,387,415,423,444,446,461,511,515,534,540,552,592,606,626,640,648,676,750,752,759,783,831,836,841,850,936,947,968,999,1019 +0394_00059 15,20,21,40,44,61,73,76,86,89,93,94,114,120,123,129,134,143,147,153,172,186,237,245,246,260,308,314,328,346,347,353,364,380,404,414,422,435,438,442,461,470,476,480,492,494,508,513,515,518,519,526,532,540,563,570,626,640,650,654,676,681,706,727,736,760,766,782,789,799,810,820,827,874,875,899,907,928,929,941,943,944,948,968,974,987,1009 +0394_00060 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20,52,94,107,141,153,207,236,254,406,454,465,481,508,544,626,727,802,868,948,994 +0394_00072 20,39,47,49,94,107,144,153,179,189,207,296,316,347,367,508,516,527,564,602,626,673,700,727,739,753,777,802,842,945,948,970,977,987 +0394_00073 20,62,124,138,153,171,182,207,225,272,306,338,347,387,423,434,497,508,511,526,530,536,575,627,640,700,727,747,827,833,888,915,916,919,948,994 +0394_00074 20,138,153,171,187,207,272,273,297,347,387,423,434,497,508,511,526,564,575,579,627,700,727,802,827,833,863,888,916,919,923,948,975 +0394_00075 20,93,94,107,141,153,188,207,231,259,261,298,322,341,363,382,396,427,437,447,449,481,504,508,512,516,602,620,626,635,642,659,673,698,704,727,739,756,778,833,853,881,915,917,948,952,992,1015 +0394_00076 10,20,30,62,141,153,171,207,231,283,325,332,347,370,428,430,476,497,508,530,542,544,591,620,640,727,778,797,826,850,915,945,948,950,969,994,1002,1015,1019 +0394_00077 84,86,153,265,296,326,347,430,533,605,626,666,754,776,867 +0394_00078 9,15,20,73,84,89,96,97,134,145,156,175,237,245,257,267,272,280,282,294,320,364,371,380,437,438,442,453,464,469,487,503,504,506,508,524,531,534,540,542,550,555,619,650,652,654,662,663,664,677,686,689,714,722,729,741,762,772,786,797,850,854,867,881,900,948,968 +0394_00079 15,17,26,36,61,73,89,106,115,121,153,161,165,170,240,260,311,319,326,327,329,330,336,346,347,369,435,461,492,499,508,514,562,573,579,626,651,657,660,678,719,787,791,804,819,836,871,911,936,948,964,974,1022 +0394_00080 15,24,26,46,61,73,89,92,104,106,109,120,153,161,170,222,235,240,249,260,311,326,327,330,345,346,347,350,369,391,435,439,461,471,499,508,514,562,626,645,651,660,699,719,787,791,804,819,855,864,936,948,974,1022 +0394_00081 11,15,26,56,61,65,73,87,89,106,153,161,170,218,219,240,260,311,326,327,330,346,347,369,411,435,461,496,499,533,546,562,573,609,626,651,652,660,689,690,719,726,769,787,791,804,861,886,936,948,964,974,1019,1022,1023 +0394_00082 15,18,20,26,58,73,89,106,115,129,153,161,170,222,232,238,240,260,311,326,327,330,346,347,350,354,364,369,409,435,450,461,499,562,588,621,626,651,660,692,719,754,772,787,791,804,855,865,873,898,936,948,956,964,974,1018,1022 +0394_00083 15,26,61,65,73,89,99,106,139,153,161,168,170,222,240,260,311,326,327,330,346,347,369,382,418,435,461,463,471,499,516,533,550,562,573,578,586,609,626,651,660,719,772,787,791,796,804,823,835,936,948,964,974,991,1019,1022 +0394_00084 15,25,26,57,58,73,89,109,131,139,144,153,170,176,222,285,311,326,327,330,346,347,369,435,461,503,507,562,575,626,656,660,671,677,698,701,719,772,787,791,812,829,850,872,900,915,924,936,937,946,948,974,977,1013 +0394_00085 15,26,36,73,89,106,110,144,153,170,192,224,310,311,326,327,330,346,347,369,373,435,461,471,499,530,562,574,618,624,626,635,639,656,660,709,712,719,769,787,791,819,861,869,936,948,974,977,978,987 +0394_00086 5,15,26,35,73,80,89,153,170,181,228,240,260,285,311,326,327,330,346,347,369,435,448,461,488,499,510,517,553,562,620,626,651,660,719,787,791,800,804,819,836,840,843,883,896,931,936,948,961,974,987 +0394_00087 20,138,142,153,171,187,207,218,254,272,273,299,347,387,423,434,497,508,511,526,541,575,627,665,700,727,802,821,827,833,863,888,916,919,948,994,1004 +0394_00088 20,45,50,51,62,64,80,92,101,116,145,146,153,159,172,186,207,225,228,231,236,243,270,281,283,295,312,314,321,360,364,366,372,390,392,396,437,447,454,479,481,508,514,516,530,588,609,626,683,709,727,729,734,741,770,778,808,821,826,850,897,948,970,976,977,994,1019 +0394_00089 20,45,50,51,62,64,80,92,101,128,137,145,146,153,154,159,172,186,207,236,243,256,270,281,283,295,312,314,360,364,366,372,390,392,396,447,479,481,508,514,516,530,588,609,626,635,690,709,727,729,734,741,770,778,792,793,808,826,850,864,903,948,970,976,977,994,1019 +0394_00090 4,5,15,20,26,40,42,52,57,73,83,89,94,115,125,134,153,163,193,215,221,226,236,277,343,347,353,362,370,378,388,434,437,452,454,455,457,461,467,499,515,531,540,549,550,574,614,626,639,640,655,663,669,677,696,698,702,705,711,732,744,746,757,762,769,774,778,779,780,786,850,856,882,888,908,932,935,938,942,948,963,968,1012 +0394_00091 15,17,20,21,26,45,60,80,89,92,95,99,146,153,159,207,222,228,231,236,237,243,270,285,288,300,314,316,343,360,366,371,470,479,492,494,499,508,516,530,553,554,586,594,609,618,621,626,633,655,670,688,690,707,719,726,727,758,762,772,795,802,806,807,808,818,861,882,916,917,918,936,948,961,964,970 +0394_00092 15,20,26,44,45,58,60,77,80,89,92,99,136,146,153,159,161,173,175,207,222,229,231,236,243,244,270,276,285,314,318,332,343,360,366,371,382,401,453,479,480,492,499,508,516,530,605,609,618,621,626,655,670,686,690,726,727,746,758,762,769,772,795,802,806,808,818,836,883,922,933,936,941,948,957,964,970,971,983,1009 +0394_00093 15,25,26,79,89,93,104,105,134,139,148,153,170,183,196,207,216,218,220,231,245,256,283,288,289,312,326,332,336,347,354,369,375,399,417,435,461,486,488,499,502,508,513,517,523,538,547,555,562,599,626,634,660,682,700,708,719,782,783,785,787,791,802,807,816,855,882,883,899,910,934,936,946,948,968,973,974,979,994,1000,1004 +0394_00094 15,26,79,89,96,97,104,106,112,134,139,153,159,170,196,207,216,220,223,256,274,283,326,336,347,369,375,388,399,414,435,451,461,486,494,499,523,538,547,555,562,584,602,625,626,634,660,682,704,708,719,722,729,766,767,782,783,785,787,791,801,802,816,819,850,855,858,867,873,882,883,896,910,915,926,936,948,968,974,979,994,1000 +0394_00095 20,64,72,73,82,89,134,153,160,170,173,183,189,207,231,240,242,260,311,326,327,330,346,347,361,369,430,435,461,467,547,562,576,608,613,626,651,656,660,663,698,719,734,757,760,762,770,773,781,785,787,789,791,802,804,850,883,907,909,931,936,948,974,994 +0394_00096 20,32,47,62,68,86,95,96,97,122,127,134,135,145,153,172,178,181,204,207,226,227,231,253,270,284,305,341,350,353,363,390,419,421,432,481,487,508,509,515,516,522,527,549,550,588,626,636,640,643,647,685,727,786,787,802,846,851,935,948,968,1019 +0394_00097 20,26,50,57,62,64,77,96,153,163,183,186,207,221,227,258,280,292,312,321,332,345,347,390,396,430,442,447,463,481,492,508,522,530,544,586,588,611,622,625,626,640,683,692,715,723,727,741,763,779,784,804,831,850,897,913,948,954,955,987,994,1004,1019 +0394_00098 20,26,50,57,62,64,77,108,124,153,161,163,171,186,207,221,292,306,312,321,326,332,345,347,383,396,422,430,434,442,447,463,481,492,497,508,522,530,576,586,588,611,622,626,640,647,692,698,715,723,727,741,763,784,804,850,897,913,948,954,994,1004 +0394_00099 15,20,25,37,58,68,94,134,153,154,220,223,228,233,323,332,347,356,406,412,441,444,451,457,472,479,480,506,508,518,530,539,556,626,644,662,668,689,692,727,739,742,745,752,756,786,802,847,850,946,948 +0394_00100 20,58,63,64,73,87,89,111,118,144,153,163,166,170,173,193,207,208,231,234,256,269,280,311,326,327,330,343,346,347,369,373,398,419,430,435,437,447,451,461,491,507,530,537,562,570,625,626,656,660,698,719,757,762,787,791,795,802,809,835,847,850,855,875,887,896,936,946,948,967,974,977,979,985,999,1000,1010 +0394_00101 20,62,73,89,119,147,153,170,178,223,283,311,326,327,330,332,346,347,369,392,422,430,435,461,497,508,530,558,562,607,613,626,660,719,727,734,751,768,778,785,787,791,810,826,936,948,974,994,1005 +0394_00102 20,26,50,57,62,64,77,96,153,154,163,183,207,221,227,258,280,283,292,308,312,347,361,370,390,430,442,447,463,481,492,497,508,530,542,544,556,558,599,622,625,626,640,662,692,727,748,755,763,778,779,784,826,831,850,864,913,918,948,954,955,987,994,1019 +0394_00103 20,26,50,57,62,64,77,124,140,153,154,161,163,171,207,221,283,292,306,312,321,326,347,358,361,370,383,422,430,442,447,463,481,492,497,508,530,556,558,576,599,622,626,640,647,662,692,698,727,748,755,763,778,784,826,850,864,913,918,948,954,994 +0394_00104 1,4,15,66,70,134,151,175,190,194,347,368,370,374,386,393,433,439,515,524,549,565,630,686,705,778,800,902,943,948,968,987,1018,1022 +0394_00105 13,15,26,73,89,111,113,129,134,186,202,218,268,282,323,359,461,472,499,524,550,620,626,640,676,686,733,827,829,889,947,948,957,968,986 +0394_00106 17,20,28,31,49,68,92,96,134,151,153,159,207,211,292,347,417,427,428,446,467,487,508,516,534,544,550,553,560,727,796,802,826,841,948,968,978,998,1006 +0394_00107 15,20,27,134,175,180,194,201,207,218,220,237,244,301,322,332,390,402,404,439,483,508,524,528,569,626,727,802,821,825,846,893,909,948,956,987,1022 +0394_00108 20,94,116,128,153,186,207,228,231,249,256,281,312,364,390,396,437,443,480,508,514,516,522,530,571,586,611,626,629,635,712,715,727,729,741,752,770,778,787,792,793,804,821,850,884,897,903,948,976,980,994 +0394_00109 15,20,26,44,89,94,134,167,193,204,207,222,237,245,255,279,285,296,317,378,388,416,422,436,478,482,499,508,511,519,540,570,617,626,656,661,664,676,703,727,730,745,772,778,779,802,852,855,863,883,900,901,948,968,975,981,982,1004 +0394_00110 20,50,51,62,64,89,94,128,134,153,172,178,207,209,223,234,245,254,283,309,312,318,332,345,391,400,422,441,452,478,480,481,496,497,508,515,530,531,540,557,620,626,727,731,752,759,776,778,797,817,826,840,850,948,968,974,976,994,1005,1008 +0394_00111 15,20,50,51,62,64,89,94,101,134,153,172,185,207,225,228,231,244,245,254,274,283,302,304,309,312,343,362,374,388,390,391,403,420,435,437,441,454,480,481,482,496,508,515,530,602,626,683,707,727,729,752,770,774,778,826,836,850,865,901,948,968,974,976,994 +0394_00112 20,50,64,94,128,153,207,228,256,281,312,321,332,364,382,390,391,414,472,480,508,514,516,522,530,548,571,611,626,635,641,663,690,695,704,712,727,729,752,770,792,793,804,850,875,883,903,923,929,936,948,955,980,994,1018 +0394_00113 20,50,64,94,128,153,207,228,256,281,312,321,332,364,382,390,391,414,472,480,508,514,516,522,530,548,571,611,626,635,641,661,692,695,704,712,727,729,752,770,792,793,804,850,875,883,903,923,929,936,948,955,980,994,1018 +0394_00114 15,19,20,21,25,26,67,89,94,107,114,117,134,148,153,207,214,217,218,222,227,245,255,267,269,285,308,315,343,351,357,390,399,401,405,480,492,499,506,508,510,511,513,517,538,558,559,566,567,586,602,603,618,626,698,715,727,742,772,806,819,836,840,890,898,936,948,968,995,996,1022 +0394_00115 7,15,73,89,94,97,120,122,144,153,170,240,260,311,326,327,328,330,346,347,352,369,373,393,435,461,488,540,548,562,626,651,660,681,719,726,768,772,782,787,790,791,804,806,826,847,874,909,920,936,948,964,974,977 +0394_00116 15,73,89,94,113,114,122,144,153,170,260,277,299,311,326,327,328,330,346,347,352,369,373,392,414,435,450,452,461,488,523,548,562,613,626,660,667,719,734,768,772,787,790,791,816,826,836,885,896,907,936,948,964,974,977,994 +0394_00117 15,18,26,37,73,89,109,144,153,170,222,226,311,326,327,328,330,345,346,347,350,352,356,369,435,461,466,499,503,507,508,542,562,571,575,577,626,656,660,698,719,720,769,772,787,791,812,855,908,936,948,964,974,977 +0394_00118 7,15,26,41,73,89,109,139,144,153,170,222,311,326,327,328,330,346,347,351,352,356,369,424,435,461,503,507,562,575,597,626,656,660,698,719,734,772,787,791,812,855,900,931,936,943,948,974,977 +0394_00119 15,20,26,51,72,89,94,129,193,209,222,237,252,285,300,306,337,347,350,374,380,388,392,410,421,438,458,482,499,508,518,530,543,549,575,609,626,630,643,656,683,685,703,715,727,730,756,760,761,762,772,778,785,804,814,819,849,851,855,873,886,900,948,976 +0394_00120 10,20,57,62,94,96,107,118,141,153,183,207,227,244,258,280,283,292,308,320,347,370,390,447,461,481,492,497,508,530,542,544,556,622,625,626,635,640,662,692,727,748,755,756,763,778,779,781,826,831,894,918,948,954,955,987,994,1019 +0394_00121 3,11,15,18,20,24,26,32,58,75,83,89,110,120,134,153,176,207,223,245,246,254,260,287,296,299,300,317,318,324,347,439,441,452,453,461,464,499,508,511,530,534,537,540,541,585,589,599,626,627,637,727,762,797,802,814,818,819,821,843,855,857,863,869,899,914,923,936,948,957,959,964,968,979,989,994,1008 +0394_00122 20,39,50,58,60,64,130,153,154,186,207,225,231,244,286,295,300,312,315,321,347,361,396,399,401,481,482,486,508,542,549,555,556,587,588,599,662,683,686,715,727,737,741,748,768,778,789,795,815,818,845,847,850,863,864,897,903,916,930,944,946,948 +0394_00123 20,48,57,62,84,116,124,138,153,167,171,207,228,231,267,278,283,292,306,308,320,347,358,364,370,390,429,430,437,439,497,508,514,522,530,540,542,544,556,565,600,625,626,627,629,640,648,662,663,698,700,718,727,729,734,746,747,748,755,763,770,778,781,787,826,833,850,857,877,881,907,911,918,919,921,932,948,954,994,1019 +0394_00124 10,20,48,50,57,62,64,94,107,118,124,140,141,153,154,167,171,207,244,283,292,306,308,312,320,324,347,358,361,370,403,447,461,481,492,497,508,530,542,544,556,558,565,599,622,625,626,635,640,647,648,662,663,692,698,727,748,755,756,763,778,781,826,850,857,864,894,918,948,954,959,994,1019 +0394_00125 15,20,26,32,44,89,90,91,96,97,100,106,125,134,135,144,148,151,153,164,189,207,212,214,222,226,232,233,236,241,245,254,264,266,272,335,369,370,372,383,389,396,416,438,451,460,461,479,486,487,492,495,499,500,501,503,508,510,516,540,550,573,603,622,630,654,662,670,711,714,720,727,739,759,762,763,778,786,797,802,805,812,836,848,853,868,875,893,896,900,911,917,923,936,948,963,968,971,973,974,975,978,983,994,998,1006,1018 +0394_00126 15,20,26,61,64,73,78,82,89,125,134,139,144,153,168,170,175,182,184,222,244,245,260,262,264,281,294,311,326,335,352,369,396,397,407,410,420,432,443,450,452,461,499,508,539,542,562,574,586,622,626,628,636,656,691,695,727,760,761,772,777,783,821,829,835,841,842,866,909,917,933,938,946,948,964,968,973,988,992,994,1017,1022 +0394_00127 3,4,5,8,15,16,26,34,60,89,108,109,113,129,140,142,146,153,158,170,177,193,194,201,207,222,231,241,260,261,285,297,335,347,381,389,396,410,431,435,461,462,492,496,499,504,508,515,546,572,573,586,590,600,603,626,656,663,711,712,719,722,726,733,744,746,765,771,772,782,789,795,802,806,813,819,822,836,850,855,866,887,910,917,934,935,936,948,953,964,988,993,1001,1010 +0394_00128 10,20,57,62,96,153,183,207,227,229,258,280,283,292,308,326,347,370,390,422,447,474,492,497,508,530,542,544,556,576,622,625,626,640,662,692,727,748,755,763,778,779,781,826,831,845,918,948,954,955,987,994,1019 +0394_00129 10,20,57,62,124,140,153,161,171,207,227,229,283,292,306,321,326,347,358,370,383,390,422,447,474,492,497,508,530,556,576,622,626,640,647,662,692,698,727,748,755,763,778,779,781,826,845,918,948,954,955,994 +0394_00130 7,10,29,35,57,64,67,79,89,129,132,134,150,152,153,176,206,207,216,219,245,264,266,269,292,294,309,313,347,364,390,405,451,481,487,492,506,508,524,525,543,552,564,566,582,588,600,615,622,626,652,654,662,672,674,681,686,692,704,763,781,791,802,819,860,887,889,900,914,933,936,954,984 +0394_00131 15,26,32,35,58,59,89,104,123,134,139,153,170,171,186,203,207,211,228,233,245,255,256,260,302,326,461,492,498,508,512,534,538,540,548,550,584,586,593,617,626,716,758,762,772,802,817,855,857,910,914,948,967,1009,1022 +0394_00132 15,21,26,29,53,54,58,87,89,106,134,208,222,243,245,268,286,309,310,366,439,443,448,455,461,463,486,498,499,508,534,593,626,645,656,679,710,716,722,729,757,772,775,836,848,854,879,882,895,936,948,965,973,974,1009,1018,1022 +0394_00133 15,19,26,54,58,89,93,129,134,217,218,222,232,245,266,274,313,347,370,384,396,443,448,455,461,473,474,499,501,506,507,508,534,538,566,593,626,647,656,695,712,716,759,772,816,838,844,854,883,893,896,918,936,948,965,968,973,1009,1018 +0394_00134 15,26,27,35,49,89,103,120,134,194,209,211,213,214,221,245,274,461,472,473,499,501,508,525,533,534,562,563,569,584,587,624,626,656,659,673,700,736,746,763,769,782,845,861,892,893,930,934,936,948,955,964,967,968,983 +0394_00135 15,26,82,84,89,134,138,163,177,178,197,218,220,222,245,282,295,313,332,396,426,427,461,469,499,508,514,529,534,544,553,571,585,604,626,656,661,753,765,771,772,782,790,819,829,848,849,873,904,936,948,981,993,1000 +0394_00136 15,26,44,72,81,89,134,160,179,180,222,245,253,256,260,262,343,398,428,461,494,495,499,508,518,526,534,552,566,567,583,584,585,602,603,608,626,627,729,754,772,783,804,855,862,864,906,948,973 +0394_00137 20,77,94,153,299,391,424,436,480,481,497,508,530,556,626,662,727,752,778,803,864,913,918,976 +0394_00138 5,15,20,24,33,62,89,94,101,114,125,153,195,196,207,225,228,231,283,296,309,312,370,390,427,428,437,449,454,460,461,466,480,508,515,535,580,597,625,626,655,683,704,727,729,738,757,770,778,821,826,836,850,854,861,868,918,936,943,948,964,974,994,1000,1003 +0394_00139 15,20,21,24,48,62,89,94,101,118,128,130,153,203,207,225,228,231,283,292,323,390,401,428,437,454,466,480,508,519,530,549,625,626,627,683,685,688,690,717,727,729,752,760,770,778,826,836,844,850,854,898,899,936,948,964,967,994,1004 +0394_00140 20,25,50,64,91,94,116,144,153,154,159,186,190,200,207,228,231,256,281,305,310,312,328,364,371,373,384,390,437,450,464,480,481,508,514,530,606,626,629,635,664,715,727,729,733,737,752,770,771,778,779,787,821,850,864,884,970,976,984,999,1019 +0394_00141 15,18,20,26,58,78,86,89,94,96,115,134,139,140,142,145,153,197,210,214,222,245,251,277,278,298,308,319,326,350,355,359,421,430,454,468,473,487,491,499,500,508,517,550,557,583,587,611,626,635,640,663,689,698,737,739,757,762,772,781,785,792,850,855,897,898,925,930,948,968,992,1007,1019,1022 +0394_00142 20,50,62,64,74,94,101,107,111,113,118,137,141,153,154,159,207,231,242,256,281,283,300,312,315,343,348,352,362,371,384,390,409,424,449,460,479,480,481,508,514,530,595,596,626,635,648,704,727,729,752,778,779,787,826,842,850,864,884,893,914,915,940,941,948,951,972,976,983,994,1019 +0394_00143 20,38,49,64,73,89,115,144,153,170,173,207,208,231,234,258,262,280,301,307,311,326,327,330,346,347,369,373,390,393,419,423,429,435,437,451,461,486,508,517,530,536,537,562,614,625,626,642,660,671,689,691,719,727,737,757,762,787,791,850,896,908,936,948,974,977,998 +0394_00144 10,15,120,132,134,237,283,304,315,342,360,371,376,401,405,441,514,516,526,555,574,575,719,811,817,850,898,931,948,980,981,983,1012,1022 +0394_00145 20,62,94,97,107,122,134,153,207,250,251,270,281,283,285,310,311,366,497,508,516,530,550,556,558,602,620,626,640,662,673,676,727,733,734,739,755,757,778,781,819,826,842,918,947,948,968,970,989,994,1007 +0394_00146 20,50,62,64,124,138,140,153,154,171,207,272,283,306,312,338,347,358,361,370,387,423,434,481,497,508,511,526,530,536,556,558,575,599,627,640,662,700,727,748,755,778,781,826,827,833,850,864,888,916,918,919,948,994 +0394_00147 20,50,62,64,138,140,153,154,163,170,207,231,251,283,306,312,346,347,361,370,387,423,481,497,508,530,556,558,575,599,603,624,636,640,645,655,662,727,748,755,778,826,833,850,864,918,919,948,990,994,1016 +0394_00148 18,20,62,94,128,137,153,159,270,283,366,439,480,497,501,508,516,530,556,584,626,662,727,734,755,778,781,826,871,918,927,948,994,1007 +0394_00149 15,24,26,35,47,89,99,134,153,186,205,225,239,244,245,256,260,265,280,291,320,323,339,341,346,347,350,367,390,424,451,461,467,499,508,526,534,558,603,626,656,663,678,695,707,712,717,719,771,780,791,813,819,855,866,869,883,885,894,906,930,935,936,947,948,949,974,988,994,1015 +0394_00150 14,15,20,26,35,45,60,64,72,73,89,106,144,153,161,170,179,191,193,220,222,240,253,257,260,285,303,307,311,326,327,330,333,346,347,361,368,369,384,415,430,435,460,461,482,499,507,517,557,562,570,571,573,579,585,592,620,626,628,648,651,656,660,663,683,686,698,706,708,712,719,757,762,772,787,791,797,804,836,840,845,850,852,861,896,936,948,964,974,977,988,999,1014,1018,1022 +0394_00151 14,15,20,26,35,45,60,64,73,89,92,144,145,153,161,170,173,179,191,193,220,222,240,257,260,265,285,303,307,311,323,326,327,330,333,344,346,347,352,361,368,369,373,378,384,390,428,430,435,436,445,460,461,467,475,482,494,499,507,517,562,571,573,576,592,608,626,628,648,651,656,660,663,686,698,706,712,719,734,757,760,762,770,772,787,791,797,804,836,840,850,852,883,896,936,948,964,974,977,979,989,999,1014,1018,1022 +0394_00152 2,15,19,33,62,67,70,89,96,108,116,124,125,134,139,144,145,153,175,187,207,214,237,242,245,248,254,256,260,264,270,283,288,293,303,316,320,324,340,364,371,394,402,415,421,438,449,453,458,461,464,465,487,494,508,515,524,534,547,550,551,573,588,619,624,646,654,662,663,677,686,724,726,737,757,769,772,778,783,791,798,799,802,803,809,826,832,836,869,881,891,898,906,948,968,991,994,1008 +0394_00153 11,13,15,25,26,32,35,44,53,60,89,91,98,99,115,128,134,144,146,151,153,170,173,210,214,215,216,219,222,227,232,252,259,260,269,274,280,285,288,311,319,320,326,330,347,379,381,382,385,400,426,435,437,439,456,461,467,471,473,477,483,492,499,514,517,540,547,562,566,591,592,603,605,608,626,651,662,685,698,709,719,727,730,739,746,757,772,776,782,787,791,797,804,816,818,822,829,832,858,863,873,883,936,939,948,962,964,968,974,983,989 +0394_00154 11,13,15,25,26,39,44,53,60,73,83,89,91,99,102,111,115,131,134,144,146,153,170,173,214,215,222,240,246,252,260,261,269,274,280,284,285,288,311,326,327,330,332,336,343,346,347,369,381,384,394,400,426,435,456,461,467,473,478,492,499,514,517,524,538,540,547,562,566,576,592,596,603,608,626,651,660,672,685,704,719,728,739,740,746,757,772,780,782,786,787,791,804,818,822,832,873,890,914,917,936,948,950,964,968,974,993,1001,1004,1017,1020 +0394_00155 14,15,20,26,35,60,73,76,80,89,115,116,120,122,153,154,170,207,222,224,231,240,257,260,261,284,285,311,326,327,330,346,347,363,368,369,386,390,420,430,435,442,456,460,461,462,479,499,517,534,550,562,569,571,573,600,601,606,626,629,634,651,653,656,660,690,705,706,719,737,746,762,769,772,787,791,804,819,829,835,836,850,852,867,874,879,920,936,948,964,974,1011,1014 +0394_00156 3,15,26,32,60,64,67,73,87,89,93,128,134,153,170,189,201,207,222,231,245,259,260,283,285,288,292,311,326,327,330,336,346,347,359,369,392,399,414,416,426,435,437,440,453,461,462,471,480,485,492,499,508,517,540,545,549,562,566,571,591,609,613,626,637,639,640,660,679,697,698,719,734,736,746,765,772,773,778,780,787,791,802,803,819,829,832,851,861,862,873,886,934,936,948,949,952,963,964,974,983,994,1022 +0394_00157 19,20,35,55,62,89,151,153,156,162,165,170,173,260,283,311,326,327,330,345,346,347,369,370,383,430,435,459,461,467,497,508,530,556,597,608,626,640,651,656,662,719,727,734,748,755,760,762,770,778,781,785,787,791,813,826,857,873,883,889,903,907,909,918,931,936,939,948,968,974,982,994 +0394_00158 1,15,16,20,25,26,62,89,92,94,109,129,134,136,141,148,163,171,202,211,220,222,237,304,353,451,461,484,499,508,514,515,526,531,536,539,541,551,576,581,603,626,645,652,671,693,706,716,724,727,743,744,762,772,800,801,803,822,829,850,855,948,951,970,987,1022 +0394_00159 4,20,61,62,94,112,144,153,157,230,264,266,283,298,305,347,373,391,409,430,434,452,480,508,544,556,565,626,640,662,727,755,767,778,781,782,797,826,860,915,948,994 +0394_00160 4,20,62,94,112,144,153,157,270,283,298,311,347,373,374,391,430,434,479,480,508,520,544,556,626,636,662,668,727,755,767,768,778,781,826,860,937,948,994 +0394_00161 6,15,16,26,38,83,89,113,123,125,134,148,152,164,178,197,201,207,220,222,235,237,245,261,324,343,395,461,485,487,499,503,508,513,534,540,548,584,593,604,609,626,644,694,717,735,749,760,778,787,802,823,834,849,855,882,890,906,932,935,936,948,959,968,988,991,997,1009,1018,1021 +0394_00162 15,17,20,26,89,101,120,134,140,151,201,220,233,240,268,278,285,287,307,339,347,349,353,355,367,380,401,412,419,433,441,486,492,499,508,511,515,542,585,626,640,641,650,652,676,680,712,717,727,744,749,755,762,763,767,819,829,833,836,843,850,907,914,947,948,951,958,962,968,1004 +0394_00163 4,5,14,15,20,26,35,45,60,64,82,89,92,106,144,145,153,158,161,170,179,191,193,220,222,242,257,260,265,285,303,307,330,333,336,344,347,350,352,361,368,369,372,373,378,384,399,430,435,436,445,460,461,475,482,486,499,506,507,517,547,555,562,571,573,592,626,628,648,651,656,660,663,683,686,698,706,711,712,719,757,762,772,782,785,787,791,797,804,813,816,836,840,850,852,887,896,936,948,964,973,974,977,979,993,994,999,1014,1018,1022 +0394_00164 15,19,20,26,27,35,44,50,73,76,89,90,93,94,95,96,97,134,139,140,145,151,153,161,171,176,201,206,212,214,218,219,220,222,226,237,266,274,289,298,300,339,344,347,362,369,394,400,421,428,468,469,473,474,481,487,499,508,512,517,544,550,590,607,617,635,636,646,656,662,663,686,695,707,714,716,727,733,739,759,762,771,772,777,817,819,862,887,897,898,945,948,956,959,965,968,970,991,1004,1014,1019 +0394_00165 14,15,18,20,26,27,35,40,71,72,73,80,89,94,115,134,135,141,163,179,193,205,206,222,244,245,250,260,261,274,282,285,289,304,321,347,367,377,384,394,399,401,463,466,473,488,495,499,508,510,537,545,550,551,570,572,620,626,629,636,640,656,661,676,678,712,717,727,733,737,741,745,747,762,763,765,768,772,780,788,819,825,828,836,843,850,855,902,916,931,936,947,948,951,964,968,978,1009,1014 +0394_00166 14,15,20,26,27,35,40,71,72,73,80,89,94,134,141,161,169,179,193,206,215,222,238,245,250,252,253,261,268,274,282,285,289,304,347,365,367,377,384,385,399,401,443,466,473,483,495,499,508,510,537,540,550,551,570,572,604,620,626,629,636,640,656,674,676,678,695,712,717,727,733,737,741,745,747,755,762,763,768,772,788,819,825,836,850,855,902,916,931,936,947,948,964,968,978,1009,1014 +0394_00167 7,14,15,20,25,26,35,39,40,45,53,58,71,72,73,89,94,115,134,141,179,191,193,206,222,225,245,250,261,274,285,304,333,347,367,384,399,401,406,419,454,463,492,499,502,508,509,510,517,537,547,550,551,570,572,604,608,618,620,626,640,656,657,676,712,717,727,733,737,741,745,762,763,768,772,788,819,825,836,837,847,850,854,855,873,892,902,931,936,947,948,964,968,978,995,997,1007,1014 +0394_00168 8,15,20,26,51,60,75,89,94,123,125,127,134,146,153,159,170,198,207,211,214,222,241,245,246,254,260,285,288,325,326,347,351,359,360,363,381,400,425,435,453,461,471,492,499,507,508,511,531,562,566,568,573,603,606,607,609,626,635,640,651,671,677,682,685,692,698,710,712,719,727,763,772,790,797,802,804,807,822,847,851,872,879,884,897,934,936,946,948,952,964,974,981,994,995,1006,1016,1022 +0394_00169 3,10,15,18,20,26,27,35,60,73,89,94,95,96,115,117,134,135,140,145,151,161,177,205,212,220,222,244,245,250,260,266,274,283,285,289,298,302,321,329,347,349,394,401,411,421,463,472,473,487,488,495,499,508,526,527,545,550,570,572,626,636,656,661,678,695,707,727,747,762,763,765,772,780,817,819,828,843,877,878,897,898,916,936,948,951,954,964,968,973,991,1009,1014 +0394_00170 3,10,14,15,18,20,26,35,54,60,73,89,94,95,96,106,115,134,135,140,142,145,151,161,179,184,193,198,205,212,220,222,245,250,260,263,285,289,298,321,347,384,394,401,421,423,463,487,488,499,508,513,526,540,545,550,570,626,636,646,656,678,686,696,698,707,727,762,763,765,772,775,780,790,819,828,878,880,897,898,916,922,948,951,964,968,991,998,1009,1014 +0394_00171 12,15,20,55,62,89,95,96,101,104,134,145,147,153,178,207,220,270,272,282,302,317,323,326,328,345,364,410,421,458,474,487,508,528,530,550,563,568,582,588,608,626,640,696,727,732,743,767,772,786,802,851,922,941,948,950,961,968,984,997,1013,1017,1020,1022 +0394_00172 1,13,15,20,25,26,44,53,60,89,99,115,134,144,184,205,214,222,236,269,274,280,282,285,288,338,342,351,400,423,438,458,473,492,499,508,540,547,566,615,618,626,633,690,696,698,727,744,757,762,772,782,793,818,822,843,857,874,936,948,968 +0394_00173 7,13,15,21,25,26,49,60,88,89,99,117,121,134,148,207,214,222,230,236,245,255,285,288,308,315,343,351,357,390,399,470,492,499,508,513,547,566,567,603,618,626,654,694,698,727,742,764,772,782,802,806,816,877,884,898,948,949,968,1022 +0394_00174 1,15,20,26,60,67,89,93,134,201,222,236,245,282,285,288,314,338,342,399,414,416,423,440,453,485,492,499,508,540,566,609,615,618,633,637,639,641,679,697,698,727,744,746,762,765,772,780,843,851,857,948,949,963,1022 +0394_00175 10,20,25,48,49,57,62,64,78,124,140,153,154,163,167,171,207,225,227,229,231,283,292,306,308,312,324,326,347,358,361,370,390,399,422,429,447,473,474,480,481,492,497,508,514,530,542,544,556,565,576,599,622,625,626,640,647,648,662,663,692,698,727,748,755,763,778,779,802,826,845,850,857,904,918,948,954,955,992,994,1002,1019 +0394_00176 20,39,49,87,93,148,153,157,167,180,183,194,207,228,231,256,259,261,278,292,302,341,370,427,481,508,516,525,527,556,596,620,627,642,659,673,684,698,704,727,739,756,762,778,797,802,833,850,915,917,948,960,987,1017 +0394_00177 10,20,48,50,57,62,64,124,140,153,154,163,167,171,207,227,229,283,292,306,308,312,324,326,347,358,361,370,390,422,447,474,481,492,497,508,530,542,544,556,558,565,576,599,622,625,626,640,647,648,662,663,692,698,727,748,755,763,778,779,826,845,850,857,864,918,948,954,955,994,1019 +0394_00178 10,14,15,20,26,27,35,60,68,73,80,89,96,134,141,142,161,169,174,179,193,213,215,220,222,238,250,252,253,260,261,268,272,274,282,285,289,300,304,347,377,384,385,401,410,443,473,482,488,495,499,502,505,508,549,550,551,572,604,636,656,666,674,678,686,695,703,712,717,727,737,741,746,747,755,762,768,772,778,785,797,808,812,819,825,841,850,852,855,867,916,948,968,980,1009,1013,1014 +0394_00179 10,20,48,50,57,62,64,101,124,137,140,153,154,163,167,171,186,207,227,229,283,292,295,306,308,312,324,326,347,358,361,370,390,396,422,447,474,481,492,497,508,530,542,544,556,558,565,576,588,599,622,625,626,640,647,648,662,663,692,698,727,741,748,755,763,778,779,826,845,850,857,864,897,918,948,954,955,994,1019 +0394_00180 10,20,48,50,57,62,64,101,124,137,140,153,154,167,171,186,207,227,229,254,283,292,295,306,308,312,321,324,326,347,358,370,390,396,422,447,474,481,492,497,508,530,542,544,556,565,576,588,622,625,626,640,647,648,662,663,692,698,727,741,748,755,763,778,779,781,826,845,850,857,864,897,918,948,954,955,994,1019 +0394_00181 10,20,48,50,57,62,64,101,124,137,140,153,154,163,167,171,186,207,227,229,283,292,295,306,308,312,324,326,347,358,361,370,390,396,422,447,474,481,492,497,508,530,542,544,556,558,565,576,588,599,622,625,626,640,647,648,662,663,692,698,727,741,748,755,763,778,779,826,845,850,857,864,897,918,948,954,955,994,1019 +0394_00182 10,20,48,50,57,62,64,101,124,137,140,153,154,167,171,186,207,227,229,254,283,292,295,306,308,312,321,324,326,347,358,370,390,396,422,447,474,481,492,497,508,530,542,544,556,565,576,588,622,625,626,640,647,648,662,663,692,698,727,741,748,755,763,778,779,781,826,845,850,857,864,897,918,948,954,955,994,1019 +0394_00183 10,20,48,50,57,62,64,124,140,153,154,167,171,186,207,227,229,283,292,295,306,308,312,321,324,326,347,358,361,370,390,396,422,447,474,481,492,497,508,522,530,542,544,556,565,576,586,588,599,611,622,625,626,640,647,648,662,663,692,698,715,727,741,748,755,763,778,779,781,804,826,845,850,857,864,897,918,948,954,955,994,1019 diff --git a/processed_data/0394/0394_fingerprints_ecfp6_isomeric_success.tsv b/processed_data/0394/0394_fingerprints_ecfp6_isomeric_success.tsv new file mode 100644 index 000000000..d7eb719da --- /dev/null +++ b/processed_data/0394/0394_fingerprints_ecfp6_isomeric_success.tsv @@ -0,0 +1,184 @@ +id bits.on +0394_00001 83,144,670,948 +0394_00002 141,207,481,802,843,948 +0394_00003 62,77,153,182,481,913,948,994 +0394_00004 153,326,626,666,700,718,833,916,919,932,948 +0394_00005 54,57,89,134,139,153,163,256,266,282,302,319,334,347,369,374,387,395,405,412,461,481,498,508,524,555,588,626,638,680,692,693,719,743,763,771,785,791,796,887,891,894,919,925,936,954,968,974 +0394_00006 20,138,153,197,207,301,387,390,434,508,511,526,575,626,627,700,707,727,754,779,831,833,919,932,948 +0394_00007 19,52,62,63,74,153,186,207,231,280,323,347,388,430,541,549,569,672,731,778,826,880,915,948,994,1017 +0394_00008 15,20,33,38,50,64,73,89,94,119,134,153,170,218,222,234,245,302,309,310,311,312,323,326,327,330,346,347,369,392,425,430,435,438,461,468,480,491,508,515,562,602,613,626,630,638,660,689,719,724,727,734,760,772,776,785,787,791,850,896,924,933,936,974,994,1022 +0394_00009 15,20,38,73,86,89,94,97,122,134,153,170,207,218,225,234,245,256,302,309,310,311,312,323,326,327,330,346,347,369,419,425,435,438,461,474,480,491,508,562,602,625,626,630,660,719,724,727,729,760,772,776,786,787,791,802,850,858,867,896,924,933,936,948,974,979,994,1022 +0394_00010 4,5,15,64,81,88,89,134,144,151,153,158,170,171,207,270,281,292,311,321,326,347,372,379,380,422,435,461,506,515,522,549,550,574,576,624,626,666,705,706,709,711,712,719,778,782,786,787,813,836,887,894,915,916,925,936,937,948,964,968,973,977,979,993,994 +0394_00011 57,138,153,345,347,430,508,540,600,626,692,700,713,718,763,769,822,833,854,877,919,932,948,954,994 +0394_00012 54,57,84,138,142,153,207,267,292,320,326,347,390,422,429,430,474,508,540,576,600,626,700,718,734,763,779,833,845,877,911,919,921,932,948,954,955,994 +0394_00013 62,153,165,186,207,231,254,298,314,387,589,701,778,826,866,900,948,977,994,1006,1017 +0394_00014 62,69,146,153,354,363,483,658,778,808,826,887,915,948,994 +0394_00015 20,62,94,101,107,118,141,153,185,207,225,231,250,283,441,481,508,626,635,679,727,778,826,870,948,994 +0394_00016 20,138,146,153,320,387,423,508,530,575,606,700,718,727,778,833,859,919,924,932,944,948 +0394_00017 20,140,153,218,288,307,347,430,508,544,600,700,718,727,762,833,840,886,919,932,948,989 +0394_00018 45,77,92,139,146,153,236,413,481,508,609,626,913 +0394_00019 20,22,82,94,128,153,186,190,322,360,480,499,508,516,530,541,626,727,752,857,927,976 +0394_00020 20,94,107,153,167,207,312,326,508,516,576,590,602,626,673,727,739,762,797,931,948,960 +0394_00021 20,94,107,113,131,134,153,207,426,480,508,511,516,602,626,673,727,948,994,998 +0394_00022 20,54,94,107,118,141,153,207,231,250,261,284,480,481,508,530,626,635,727,730,752,984 +0394_00023 20,24,94,107,118,141,153,207,292,347,429,481,498,508,544,626,635,727,762,804,886,894,948,989 +0394_00024 15,63,109,134,157,201,245,439,506,508,524,526,662,675,686,727,741,849,940,948 +0394_00025 20,77,94,153,281,480,481,508,530,613,626,727,752,913 +0394_00026 20,94,128,153,480,508,516,626,727,802,897,909,927,948,998 +0394_00027 20,94,107,141,207,335,481,508,626,727,802,867,948 +0394_00028 2,15,89,126,173,224,333,369,373,386,409,479,495,540,598,626,662,818,820,836,936,964 +0394_00029 20,58,62,64,82,94,107,115,141,153,204,206,207,364,481,508,518,530,626,727,744,808,915,948,994,1001 +0394_00030 15,20,77,89,94,153,160,202,364,454,481,508,626,677,727,742,772,819,822,846,862,863,934,993 +0394_00031 2,20,52,89,93,94,134,141,144,153,207,270,352,367,398,420,451,480,481,508,511,516,626,635,656,667,670,711,725,727,739,744,802,820,840,906,917,948,952,977,1011 +0394_00032 20,62,74,82,153,182,186,207,231,292,323,347,388,397,430,476,498,508,530,544,640,727,797,850,860,906,915,948,950,994,1019 +0394_00033 20,62,104,153,157,186,207,283,323,343,347,391,430,444,464,508,511,544,556,565,596,640,698,727,755,762,778,797,802,826,860,948,994,1017 +0394_00034 20,128,138,153,171,207,224,272,280,347,387,434,497,508,511,526,575,627,654,700,727,733,762,827,833,886,919,948,993,1019 +0394_00035 1,86,89,119,134,146,153,173,197,216,236,260,270,281,311,313,326,327,330,342,346,347,348,369,435,461,467,505,508,526,549,550,594,609,626,644,656,662,666,719,725,778,787,791,812,820,883,915,931,936,948,957,968,974,980,994,1022 +0394_00036 15,89,134,150,201,245,254,264,347,403,420,508,549,554,662,744,772,888,948,999,1022 +0394_00037 20,57,94,107,118,120,141,153,207,231,250,291,307,313,347,430,481,508,544,626,635,727,762,874,886,948,950,989 +0394_00038 20,94,107,131,153,207,220,231,261,349,357,383,480,508,516,530,602,626,673,727,752,855,948,994,998 +0394_00039 19,24,46,56,57,65,89,124,134,139,153,163,167,172,192,227,311,319,326,330,347,374,405,422,436,458,461,464,467,481,486,508,524,525,558,566,580,588,599,622,623,625,626,629,678,690,692,705,708,719,728,755,783,791,887,892,919,936,954,959,960,968,974,975,997 +0394_00040 10,19,24,56,57,65,89,127,134,139,153,167,172,176,192,311,319,326,327,330,336,347,374,395,405,416,422,436,457,461,464,467,481,486,508,524,525,558,566,580,588,599,625,626,629,678,690,692,694,719,728,755,783,791,798,887,919,936,954,959,960,968,974,975 +0394_00041 3,4,15,54,57,83,89,122,132,134,139,153,161,167,187,245,248,266,307,310,319,347,405,411,422,446,452,461,481,506,508,524,555,584,588,615,626,631,642,662,668,692,693,721,743,746,763,776,783,784,791,836,850,852,856,887,920,930,934,936,954,964,968,974,999,1009,1019 +0394_00042 19,44,54,56,57,65,89,124,134,139,153,163,172,192,256,266,302,319,347,369,374,405,412,422,436,461,464,481,486,508,524,525,555,558,566,580,588,625,626,629,638,678,680,690,692,693,719,728,743,755,763,783,785,791,796,887,919,936,954,959,960,968,974,975 +0394_00043 15,54,57,64,67,89,120,122,129,132,134,139,153,161,163,168,245,266,309,319,337,347,386,405,422,446,452,461,481,486,506,508,524,530,555,582,584,588,609,615,626,631,662,669,671,692,693,743,763,783,784,791,792,823,836,850,860,868,887,889,920,930,936,954,964,968,974,1019 +0394_00044 62,153,157,169,187,230,259,283,347,389,430,508,560,619,700,764,778,826,903,925,948,994 +0394_00045 20,94,144,305,508,516,626,627,656,727,762,785,938,948,977,998 +0394_00046 20,77,93,94,153,262,424,436,480,481,497,508,530,626,727,752,778,803,913,976 +0394_00047 20,94,107,141,199,207,241,406,481,508,544,626,727,750,802,948 +0394_00048 20,62,94,107,118,141,153,207,231,250,476,481,483,498,508,626,635,727,948,994 +0394_00049 40,207,292,295,802,876,915,948 +0394_00050 62,153,186,222,283,387,556,607,613,682,755,778,826,948,984,994 +0394_00051 62,69,153,197,363,744,808,915,948,980,994 +0394_00052 47,134,195,203,245,270,405,422,481,506,508,552,578,587,604,662,668,686,789,887,899,914,968 +0394_00053 4,49,64,67,103,129,132,134,136,153,163,165,168,175,207,231,245,309,317,319,326,337,348,405,422,438,481,482,506,508,524,554,556,570,575,576,582,615,626,631,662,736,830,860,868,887,889,940,950,968 +0394_00054 20,94,107,118,141,153,188,207,214,231,250,363,396,447,481,508,626,635,727,881,915,948,949,992,1015 +0394_00055 20,39,49,94,107,141,153,172,207,231,235,247,261,298,349,383,427,470,480,481,508,512,516,527,530,602,626,635,673,727,739,752,779,802,823,852,917,948,952 +0394_00056 20,52,94,107,141,153,156,207,231,235,236,247,254,261,349,381,383,406,427,452,480,481,508,512,516,530,563,602,626,673,727,739,752,762,802,868,917,948,994,1024 +0394_00057 15,26,89,94,122,158,199,222,365,371,376,519,524,584,596,626,681,686,697,707,719,731,772,828,855,883,913,936,937,948,985 +0394_00058 1,4,15,17,40,73,85,89,134,164,182,222,328,337,353,387,415,423,444,446,461,511,515,534,540,552,592,606,626,640,648,676,750,752,759,783,831,836,841,850,936,947,968,999,1019 +0394_00059 15,20,21,40,44,61,73,76,86,89,93,94,114,120,123,129,134,143,147,153,172,186,237,245,246,260,308,314,328,346,347,353,364,380,404,414,422,435,438,442,461,470,476,480,492,494,508,513,515,518,519,526,532,540,563,570,626,640,650,654,676,681,706,727,736,760,766,782,789,799,810,820,827,874,875,899,907,928,929,941,943,944,948,968,974,987,1009 +0394_00060 20,47,81,134,146,301,385,393,405,437,458,508,580,585,640,687,722,727,762,858,890,902,948,968 +0394_00061 20,81,116,123,134,170,272,341,385,393,405,432,481,487,508,550,585,725,727,850,880,897,898,922,968 +0394_00062 134,154,245,308,317,405,422,479,508,509,512,517,582,662,743,755,787,834,866,948,968,984,1013 +0394_00063 88,134,219,239,245,249,288,317,405,422,479,507,508,529,582,591,622,628,662,778,787,803,836,866,871,917,950,968,975 +0394_00064 8,15,26,44,56,57,62,72,89,111,129,134,159,197,220,245,270,271,307,326,328,337,343,346,353,367,395,417,435,466,467,481,508,510,515,517,518,540,547,573,577,578,585,599,600,626,640,644,661,677,681,683,693,699,719,731,732,763,789,809,814,820,827,834,836,841,887,888,891,897,920,936,943,948,956,968,977,1000,1012 +0394_00065 11,17,20,21,23,26,39,79,89,122,131,134,138,148,151,153,160,170,211,212,219,220,226,303,304,328,347,353,369,383,396,399,405,435,442,461,472,473,508,511,515,544,550,555,562,592,605,626,640,648,660,676,683,698,705,709,712,719,724,727,752,785,787,790,791,825,850,869,897,905,936,946,951,952,968,974,1011 +0394_00066 11,15,20,57,97,102,134,151,177,207,252,347,351,352,367,482,497,502,508,533,596,640,727,755,773,802,948 +0394_00067 6,17,20,92,94,101,121,134,151,157,164,211,226,266,339,347,353,369,372,381,385,456,476,481,490,508,515,520,550,626,635,640,676,701,705,727,728,734,779,804,832,897,947,951,968,996,1023 +0394_00068 62,101,153,186,207,225,231,283,323,596,643,662,682,778,802,826,859,948,994 +0394_00069 62,153,186,222,283,384,387,556,607,613,682,755,778,781,826,948,994 +0394_00070 20,39,49,94,107,118,141,153,207,297,481,508,527,626,635,727,802,852,948,949 +0394_00071 20,52,94,107,141,153,207,236,254,406,454,465,481,508,544,626,727,802,868,948,994 +0394_00072 20,39,47,49,94,107,144,153,179,189,207,296,316,347,367,508,516,527,564,602,626,673,700,727,739,753,777,802,842,945,948,970,977,987 +0394_00073 20,62,124,138,153,171,182,207,225,272,306,338,347,387,423,434,497,508,511,526,530,536,575,627,640,700,727,747,827,833,888,915,916,919,948,994 +0394_00074 20,138,153,171,187,207,272,273,297,347,387,423,434,497,508,511,526,564,575,579,627,700,727,802,827,833,863,888,916,919,923,948,975 +0394_00075 20,93,94,107,141,153,188,207,231,259,261,298,322,341,363,382,396,427,437,447,449,481,504,508,512,516,602,620,626,635,642,659,673,698,704,727,739,756,778,833,853,881,915,917,948,952,992,1015 +0394_00076 10,20,30,62,141,153,171,207,231,283,325,332,347,370,428,430,476,497,508,530,542,544,591,620,640,727,778,797,826,850,915,945,948,950,969,994,1002,1015,1019 +0394_00077 84,86,153,265,296,326,347,430,533,605,626,666,754,776,867 +0394_00078 9,15,20,73,84,89,96,97,134,145,156,175,237,245,257,267,272,280,282,294,320,364,371,380,437,438,442,453,464,469,487,503,504,506,508,524,531,534,540,542,550,555,619,650,652,654,662,663,664,677,686,689,714,722,729,741,762,772,786,797,850,854,867,881,900,948,968 +0394_00079 15,17,26,36,61,73,89,106,115,121,153,161,165,170,240,260,311,319,326,327,329,330,336,346,347,369,435,461,492,499,508,514,562,573,579,626,651,657,660,678,719,787,791,804,819,836,871,911,936,948,964,974,1022 +0394_00080 15,24,26,46,61,73,89,92,104,106,109,120,153,161,170,222,235,240,249,260,311,326,327,330,345,346,347,350,369,391,435,439,461,471,499,508,514,562,626,645,651,660,699,719,787,791,804,819,855,864,936,948,974,1022 +0394_00081 11,15,26,56,61,65,73,87,89,106,153,161,170,218,219,240,260,311,326,327,330,346,347,369,411,435,461,496,499,533,546,562,573,609,626,651,652,660,689,690,719,726,769,787,791,804,861,886,936,948,964,974,1019,1022,1023 +0394_00082 15,18,20,26,58,73,89,106,115,129,153,161,170,222,232,238,240,260,311,326,327,330,346,347,350,354,364,369,409,435,450,461,499,562,588,621,626,651,660,692,719,754,772,787,791,804,855,865,873,898,936,948,956,964,974,1018,1022 +0394_00083 15,26,61,65,73,89,99,106,139,153,161,168,170,222,240,260,311,326,327,330,346,347,369,382,418,435,461,463,471,499,516,533,550,562,573,578,586,609,626,651,660,719,772,787,791,796,804,823,835,936,948,964,974,991,1019,1022 +0394_00084 15,25,26,57,58,73,89,109,131,139,144,153,170,176,222,285,311,326,327,330,346,347,369,435,461,503,507,562,575,626,656,660,671,677,698,701,719,772,787,791,812,829,850,872,900,915,924,936,937,946,948,974,977,1013 +0394_00085 15,26,36,73,89,106,110,144,153,170,192,224,310,311,326,327,330,346,347,369,373,435,461,471,499,530,562,574,618,624,626,635,639,656,660,709,712,719,769,787,791,819,861,869,936,948,974,977,978,987 +0394_00086 5,15,26,35,73,80,89,153,170,181,228,240,260,285,311,326,327,330,346,347,369,435,448,461,488,499,510,517,553,562,620,626,651,660,719,787,791,800,804,819,836,840,843,883,896,931,936,948,961,974,987 +0394_00087 20,138,142,153,171,187,207,218,254,272,273,299,347,387,423,434,497,508,511,526,541,575,627,665,700,727,802,821,827,833,863,888,916,919,948,994,1004 +0394_00088 20,45,50,51,57,62,64,80,92,93,101,145,146,153,159,172,186,207,222,225,231,236,243,270,281,283,295,312,314,321,360,366,372,390,392,396,447,479,481,508,514,516,530,588,609,626,709,727,729,734,741,759,778,795,808,811,826,832,850,897,948,969,970,976,977,994,1019 +0394_00089 20,45,50,51,62,64,80,92,93,98,101,137,145,146,153,154,159,172,186,207,236,243,256,259,270,281,283,295,312,314,360,366,372,390,392,396,447,479,481,507,508,514,516,530,588,609,626,635,709,727,729,734,741,778,795,808,826,850,864,920,947,948,970,976,977,994,1019 +0394_00090 4,5,15,20,26,40,42,52,57,73,83,89,94,115,125,134,153,163,193,215,221,226,236,277,343,347,353,362,370,378,388,434,437,452,454,455,457,461,467,499,515,531,540,549,550,574,614,626,639,640,655,663,669,677,696,698,702,705,711,732,744,746,757,762,769,774,778,779,780,786,850,856,882,888,908,932,935,938,942,948,963,968,1012 +0394_00091 15,17,20,21,26,45,60,80,89,92,95,99,146,153,159,207,222,228,231,236,237,243,270,285,288,300,314,316,343,360,366,371,470,479,492,494,499,508,516,530,553,554,586,594,609,618,621,626,633,655,670,688,690,707,719,726,727,758,762,772,795,802,806,807,808,818,861,882,916,917,918,936,948,961,964,970 +0394_00092 15,20,26,44,45,58,60,77,80,89,92,99,136,146,153,159,161,173,175,207,222,229,231,236,243,244,270,276,285,314,318,332,343,360,366,371,382,401,453,479,480,492,499,508,516,530,605,609,618,621,626,655,670,686,690,726,727,746,758,762,769,772,795,802,806,808,818,836,883,922,933,936,941,948,957,964,970,971,983,1009 +0394_00093 15,25,26,79,89,93,104,105,134,139,148,153,170,183,196,207,216,218,220,231,245,256,283,288,289,312,326,332,336,347,354,369,375,399,417,435,461,486,488,499,502,508,513,517,523,538,547,555,562,599,626,634,660,682,700,708,719,782,783,785,787,791,802,807,816,855,882,883,899,910,934,936,946,948,968,973,974,979,994,1000,1004 +0394_00094 15,26,79,89,96,97,104,106,112,134,139,153,159,170,196,207,216,220,223,256,274,283,326,336,347,369,375,388,399,414,435,451,461,486,494,499,523,538,547,555,562,584,602,625,626,634,660,682,704,708,719,722,729,766,767,782,783,785,787,791,801,802,816,819,850,855,858,867,873,882,883,896,910,915,926,936,948,968,974,979,994,1000 +0394_00095 20,64,72,73,82,89,134,153,160,170,173,183,189,207,231,240,242,260,311,326,327,330,346,347,361,369,430,435,461,467,547,562,576,608,613,626,651,656,660,663,698,719,734,757,760,762,770,773,781,785,787,789,791,802,804,850,883,907,909,931,936,948,974,994 +0394_00096 20,32,47,62,68,86,95,96,97,122,127,134,135,145,153,172,178,181,204,207,226,227,231,253,270,284,305,341,350,353,363,390,419,421,432,481,487,508,509,515,516,522,527,549,550,588,626,636,640,643,647,685,727,786,787,802,846,851,935,948,968,1019 +0394_00097 20,26,50,57,62,64,77,96,153,163,183,186,207,221,227,258,292,312,321,332,345,347,390,396,430,442,444,447,463,481,492,508,522,530,544,586,588,611,622,625,626,640,683,692,715,723,727,741,763,779,784,804,831,850,897,913,948,954,955,987,994,1004,1019 +0394_00098 20,26,50,57,62,64,77,108,124,153,161,163,171,186,207,221,292,306,312,321,326,332,345,347,383,396,422,430,434,442,447,463,481,492,497,508,522,530,576,586,588,611,622,626,640,647,692,698,715,723,727,741,763,784,804,850,897,913,948,954,994,1004 +0394_00099 15,20,25,37,58,68,94,134,153,154,220,223,228,233,323,332,347,356,406,412,441,444,451,457,472,479,480,506,508,518,530,539,556,626,644,662,668,689,692,727,739,742,745,752,756,786,802,847,850,946,948 +0394_00100 20,58,63,64,73,87,89,111,118,144,153,163,166,170,173,193,207,208,231,234,256,269,280,311,326,327,330,343,346,347,369,373,398,419,430,435,437,447,451,461,491,507,530,537,562,570,625,626,656,660,698,719,757,762,787,791,795,802,809,835,847,850,855,875,887,896,936,946,948,967,974,977,979,985,999,1000,1010 +0394_00101 20,62,73,89,119,147,153,170,178,223,283,311,326,327,330,332,346,347,369,392,422,430,435,461,497,508,530,558,562,607,613,626,660,719,727,734,751,768,778,785,787,791,810,826,936,948,974,994,1005 +0394_00102 20,26,50,57,62,64,77,96,153,154,163,183,207,221,227,258,283,292,308,312,347,361,370,390,430,442,444,447,463,481,492,497,508,530,542,544,556,558,599,622,625,626,640,662,692,727,748,755,763,778,779,784,826,831,850,864,913,918,948,954,955,987,994,1019 +0394_00103 20,26,50,57,62,64,77,124,140,153,154,163,171,202,207,221,283,292,306,312,321,326,347,358,361,370,430,442,447,463,481,492,497,508,530,556,558,576,599,622,626,640,647,662,692,698,727,732,748,755,763,778,784,789,826,850,864,913,918,948,954,991,994 +0394_00104 1,4,15,66,70,134,151,175,190,194,347,368,370,374,386,393,433,439,515,524,549,565,630,686,705,778,800,902,943,948,968,987,1018,1022 +0394_00105 13,15,26,73,89,111,113,129,134,186,202,218,268,282,323,359,461,472,499,524,550,620,626,640,676,686,733,827,829,889,947,948,957,968,986 +0394_00106 17,20,28,31,49,68,92,96,134,151,153,159,207,211,292,347,417,427,428,446,467,487,508,516,534,544,550,553,560,727,796,802,826,841,948,968,978,998,1006 +0394_00107 15,20,27,134,175,180,194,201,207,218,220,237,244,301,322,332,390,402,404,439,483,508,524,528,569,626,727,802,821,825,846,893,909,948,956,987,1022 +0394_00108 20,94,116,128,153,186,207,228,231,249,256,281,312,364,390,396,437,443,480,508,514,516,522,530,571,586,611,626,629,635,712,715,727,729,741,752,770,778,787,792,793,804,821,850,884,897,903,948,976,980,994 +0394_00109 15,20,26,44,89,94,134,167,193,204,207,222,237,245,255,279,285,296,317,378,388,416,422,436,478,482,499,508,511,519,540,570,617,626,656,661,664,676,703,727,730,745,772,778,779,802,852,855,863,883,900,901,948,968,975,981,982,1004 +0394_00110 20,50,51,62,64,89,94,128,134,153,172,178,207,209,223,234,245,254,283,309,312,318,332,345,391,400,422,441,452,478,480,481,496,497,508,515,530,531,540,557,620,626,727,731,752,759,776,778,797,817,826,840,850,948,968,974,976,994,1005,1008 +0394_00111 15,20,50,51,62,64,89,94,101,134,153,172,185,207,225,228,231,244,245,254,274,283,302,304,309,312,343,362,374,388,390,391,403,420,435,437,441,454,480,481,482,496,508,515,530,602,626,683,707,727,729,752,770,774,778,826,836,850,865,901,948,968,974,976,994 +0394_00112 20,50,64,94,128,153,207,228,256,281,312,321,332,364,382,390,391,414,472,480,508,514,516,522,530,548,571,611,626,635,641,663,690,695,704,712,727,729,752,770,792,793,804,850,875,883,903,923,929,936,948,955,980,994,1018 +0394_00113 20,50,64,94,128,153,207,228,256,281,312,321,332,364,382,390,391,414,472,480,508,514,516,522,530,548,571,611,626,635,641,661,692,695,704,712,727,729,752,770,792,793,804,850,875,883,903,923,929,936,948,955,980,994,1018 +0394_00114 9,15,20,25,26,49,72,76,85,87,89,94,97,114,134,141,148,153,207,211,222,233,245,255,282,285,315,316,317,346,351,357,362,390,399,413,467,469,480,499,508,511,513,517,557,566,585,586,603,610,613,626,634,704,727,736,755,766,768,772,774,819,822,836,849,860,936,948,968,1009,1019,1022 +0394_00115 7,15,73,89,94,97,120,122,144,153,170,240,260,311,326,327,328,330,346,347,352,369,373,393,435,461,488,540,548,562,626,651,660,681,719,726,768,772,782,787,790,791,804,806,826,847,874,909,920,936,948,964,974,977 +0394_00116 15,73,89,94,113,114,122,144,153,170,260,277,299,311,326,327,328,330,346,347,352,369,373,392,414,435,450,452,461,488,523,548,562,613,626,660,667,719,734,768,772,787,790,791,816,826,836,885,896,907,936,948,964,974,977,994 +0394_00117 15,18,26,37,73,89,109,144,153,170,222,226,311,326,327,328,330,345,346,347,350,352,356,369,435,461,466,499,503,507,508,542,562,571,575,577,626,656,660,698,719,720,769,772,787,791,812,855,908,936,948,964,974,977 +0394_00118 7,15,26,41,73,89,109,139,144,153,170,222,311,326,327,328,330,346,347,351,352,356,369,424,435,461,503,507,562,575,597,626,656,660,698,719,734,772,787,791,812,855,900,931,936,943,948,974,977 +0394_00119 15,20,26,51,72,89,94,129,193,209,222,237,252,285,300,306,337,347,350,374,380,388,392,410,421,438,458,482,499,508,518,530,543,549,575,609,626,630,643,656,683,685,703,715,727,730,756,760,761,762,772,778,785,804,814,819,849,851,855,873,886,900,948,976 +0394_00120 10,20,57,62,94,96,107,118,141,153,183,207,227,244,258,280,283,292,308,320,347,370,390,447,461,481,492,497,508,530,542,544,556,622,625,626,635,640,662,692,727,748,755,756,763,778,779,781,826,831,894,918,948,954,955,987,994,1019 +0394_00121 3,11,15,18,20,24,26,32,58,75,83,89,110,120,134,153,176,207,223,245,246,254,260,287,296,299,300,317,318,324,347,439,441,452,453,461,464,499,508,511,530,534,537,540,541,585,589,599,626,627,637,727,762,797,802,814,818,819,821,843,855,857,863,869,899,914,923,936,948,957,959,964,968,979,989,994,1008 +0394_00122 20,39,50,58,60,64,130,153,154,186,207,225,231,244,286,295,300,312,315,321,347,361,396,399,401,481,482,486,508,542,549,555,556,587,588,599,662,683,686,715,727,737,741,748,768,778,789,795,815,818,845,847,850,863,864,897,903,916,930,944,946,948 +0394_00123 20,48,57,62,84,116,124,138,153,167,171,207,228,231,267,278,283,292,306,308,320,347,358,364,370,390,429,430,437,439,497,508,514,522,530,540,542,544,556,565,600,625,626,627,629,640,648,662,663,698,700,718,727,729,734,746,747,748,755,763,770,778,781,787,826,833,850,857,877,881,907,911,918,919,921,932,948,954,994,1019 +0394_00124 10,20,48,50,57,62,64,77,94,107,124,140,141,153,154,167,171,207,283,292,306,308,312,324,347,358,361,370,403,447,481,492,497,508,530,542,544,556,558,565,599,622,625,626,640,647,648,662,685,692,698,715,727,747,748,755,763,776,778,781,789,826,850,857,861,864,897,918,948,954,959,994,1019 +0394_00125 15,20,26,32,44,89,90,91,96,97,100,106,125,134,135,144,148,151,153,164,189,207,212,214,222,226,232,233,236,241,245,254,264,266,272,335,369,370,372,383,389,396,416,438,451,460,461,479,486,487,492,495,499,500,501,503,508,510,516,540,550,573,603,622,630,654,662,670,711,714,720,727,739,759,762,763,778,786,797,802,805,812,836,848,853,868,875,893,896,900,911,917,923,936,948,963,968,971,973,974,975,978,983,994,998,1006,1018 +0394_00126 15,20,26,61,64,73,78,82,89,125,134,139,144,153,168,170,175,182,184,222,244,245,260,262,264,281,294,311,326,335,352,369,396,397,407,410,420,432,443,450,452,461,499,508,539,542,562,574,586,622,626,628,636,656,691,695,727,760,761,772,777,783,821,829,835,841,842,866,909,917,933,938,946,948,964,968,973,988,992,994,1017,1022 +0394_00127 7,15,24,26,34,39,47,53,55,60,76,81,87,89,97,146,153,193,207,212,222,231,241,260,261,285,307,321,322,337,347,351,365,381,385,386,407,413,435,452,461,474,492,493,495,499,514,546,553,603,618,626,647,656,666,685,693,701,706,711,719,729,741,759,762,772,774,782,789,802,809,819,851,855,860,885,888,896,907,924,936,946,948,953,958,963,964,976,986,995,1001,1012 +0394_00128 10,20,57,62,96,153,183,207,227,229,258,280,283,292,308,326,347,370,390,422,447,474,492,497,508,530,542,544,556,576,622,625,626,640,662,692,727,748,755,763,778,779,781,826,831,845,918,948,954,955,987,994,1019 +0394_00129 10,20,57,62,124,140,153,161,171,207,227,229,283,292,306,321,326,347,358,370,383,390,422,447,474,492,497,508,530,556,576,622,626,640,647,662,692,698,727,748,755,763,778,779,781,826,845,918,948,954,955,994 +0394_00130 7,10,29,35,57,64,67,79,89,129,132,134,150,152,153,176,206,207,216,219,245,264,266,269,292,294,309,313,347,364,390,405,451,481,487,492,506,508,524,525,543,552,564,566,582,588,600,615,622,626,652,654,662,672,674,681,686,692,704,763,781,791,802,819,860,887,889,900,914,933,936,954,984 +0394_00131 15,26,32,35,58,59,89,104,123,134,139,153,170,171,186,203,207,211,228,233,245,255,256,260,302,326,461,492,498,508,512,534,538,540,548,550,584,586,593,617,626,716,758,762,772,802,817,855,857,910,914,948,967,1009,1022 +0394_00132 15,21,26,29,53,54,58,87,89,106,134,208,222,243,245,268,286,309,310,366,439,443,448,455,461,463,486,498,499,508,534,593,626,645,656,679,710,716,722,729,757,772,775,836,848,854,879,882,895,936,948,965,973,974,1009,1018,1022 +0394_00133 14,15,25,26,54,58,66,89,129,134,181,197,217,222,245,274,291,295,313,347,448,461,464,473,499,501,508,534,593,620,626,646,648,649,656,682,692,696,764,772,820,846,847,854,875,893,912,919,936,943,948,964,965,968,970,973,1009,1018 +0394_00134 15,26,27,35,49,89,103,120,134,194,209,211,213,214,221,245,274,461,472,473,499,501,508,525,533,534,562,563,569,584,587,624,626,656,659,673,700,736,746,763,769,782,845,861,892,893,930,934,936,948,955,964,967,968,983 +0394_00135 15,26,82,84,89,134,138,163,177,178,197,218,220,222,245,282,295,313,332,396,426,427,461,469,499,508,514,529,534,544,553,571,585,604,626,656,661,753,765,771,772,782,790,819,829,848,849,873,904,936,948,981,993,1000 +0394_00136 15,26,44,72,81,89,134,160,179,180,222,245,253,256,260,262,343,398,428,461,494,495,499,508,518,526,534,552,566,567,583,584,585,602,603,608,626,627,729,754,772,783,804,855,862,864,906,948,973 +0394_00137 20,77,94,153,299,391,424,436,480,481,497,508,530,556,626,662,727,752,778,803,864,913,918,976 +0394_00138 5,15,20,24,33,62,89,94,101,114,125,153,195,196,207,225,228,231,283,296,309,312,370,390,427,428,437,449,454,460,461,466,480,508,515,535,580,597,625,626,655,683,704,727,729,738,757,770,778,821,826,836,850,854,861,868,918,936,943,948,964,974,994,1000,1003 +0394_00139 15,20,21,24,48,62,89,94,101,118,128,130,153,203,207,225,228,231,283,292,323,390,401,428,437,454,466,480,508,519,530,549,625,626,627,683,685,688,690,717,727,729,752,760,770,778,826,836,844,850,854,898,899,936,948,964,967,994,1004 +0394_00140 20,25,50,64,84,91,94,144,152,153,154,159,186,190,200,207,219,231,256,281,305,310,312,314,371,373,384,390,464,480,481,487,508,514,530,581,606,626,629,635,664,694,710,711,727,729,733,737,752,771,778,779,787,850,864,884,917,925,941,976,999,1019 +0394_00141 15,18,20,26,58,78,86,89,94,96,115,134,139,140,142,145,153,197,210,214,222,245,251,277,278,298,308,319,326,350,355,359,421,430,454,468,473,487,491,499,500,508,517,550,557,583,587,611,626,635,640,663,689,698,737,739,757,762,772,781,785,792,850,855,897,898,925,930,948,968,992,1007,1019,1022 +0394_00142 2,20,50,62,64,71,94,101,107,113,137,141,142,153,154,159,175,207,231,242,253,256,281,283,300,312,343,352,371,381,384,390,425,480,481,508,514,521,530,549,557,596,626,635,648,702,727,729,738,746,750,752,775,778,779,782,787,826,850,864,872,884,893,915,940,941,948,960,963,976,994,1019 +0394_00143 20,38,49,64,73,89,115,144,153,170,173,207,208,231,234,258,262,280,301,307,311,326,327,330,346,347,369,373,390,393,419,423,429,435,437,451,461,486,508,517,530,536,537,562,614,625,626,642,660,671,689,691,719,727,737,757,762,787,791,850,896,908,936,948,974,977,998 +0394_00144 10,15,120,132,134,237,283,304,315,342,360,371,376,401,405,441,514,516,526,555,574,575,719,811,817,850,898,931,948,980,981,983,1012,1022 +0394_00145 20,62,94,97,107,122,134,153,207,250,251,270,281,283,285,310,311,366,497,508,516,530,550,556,558,602,620,626,640,662,673,676,727,733,734,739,755,757,778,781,819,826,842,918,947,948,968,970,989,994,1007 +0394_00146 20,50,62,64,124,138,140,153,154,171,207,272,283,306,312,338,347,358,361,370,387,423,434,481,497,508,511,526,530,536,556,558,575,599,627,640,662,700,727,748,755,778,781,826,827,833,850,864,888,916,918,919,948,994 +0394_00147 9,20,50,62,64,138,140,153,154,163,172,207,231,283,306,312,347,361,367,370,376,387,399,423,481,497,503,508,530,556,558,575,599,603,636,640,662,727,748,755,778,826,831,833,836,850,864,918,919,948,981,989,994 +0394_00148 18,20,62,94,128,137,153,159,270,283,366,439,480,497,501,508,516,530,556,584,626,662,727,734,755,778,781,826,871,918,927,948,994,1007 +0394_00149 15,24,26,35,47,89,99,134,153,186,205,225,239,244,245,256,260,265,280,291,320,323,339,341,346,347,350,367,390,424,451,461,467,499,508,526,534,558,603,626,656,663,678,695,707,712,717,719,771,780,791,813,819,855,866,869,883,885,894,906,930,935,936,947,948,949,974,988,994,1015 +0394_00150 14,15,20,26,35,45,60,64,72,73,89,106,144,153,161,170,179,191,193,220,222,240,253,257,260,285,303,307,311,326,327,330,333,346,347,361,368,369,384,415,430,435,460,461,482,499,507,517,557,562,570,571,573,579,585,592,620,626,628,648,651,656,660,663,683,686,698,706,708,712,719,757,762,772,787,791,797,804,836,840,845,850,852,861,896,936,948,964,974,977,988,999,1014,1018,1022 +0394_00151 14,15,20,26,35,45,60,64,73,89,92,144,145,153,161,170,173,179,191,193,220,222,240,257,260,265,285,303,307,311,323,326,327,330,333,344,346,347,352,361,368,369,373,378,384,390,428,430,435,436,445,460,461,467,475,482,494,499,507,517,562,571,573,576,592,608,626,628,648,651,656,660,663,686,698,706,712,719,734,757,760,762,770,772,787,791,797,804,836,840,850,852,883,896,936,948,964,974,977,979,989,999,1014,1018,1022 +0394_00152 15,41,47,62,63,89,96,108,116,129,131,132,134,145,153,154,169,175,194,207,214,226,237,243,245,254,256,260,264,270,278,280,283,291,308,324,340,365,371,384,394,402,421,438,450,454,458,461,464,487,508,524,534,543,547,550,556,567,588,589,602,629,651,662,663,666,667,677,686,688,694,697,723,726,757,759,765,769,772,777,778,783,790,791,798,802,826,836,851,896,898,906,933,948,953,954,968,971,972,983,986,994,1008 +0394_00153 11,13,15,25,26,32,35,44,53,60,89,91,98,99,115,128,134,144,146,151,153,170,173,210,214,215,216,219,222,227,232,252,259,260,269,274,280,285,288,311,319,320,326,330,347,379,381,382,385,400,426,435,437,439,456,461,467,471,473,477,483,492,499,514,517,540,547,562,566,591,592,603,605,608,626,651,662,685,698,709,719,727,730,739,746,757,772,776,782,787,791,797,804,816,818,822,829,832,858,863,873,883,936,939,948,962,964,968,974,983,989 +0394_00154 11,13,15,25,26,39,44,53,60,73,83,89,91,99,102,111,115,131,134,144,146,153,170,173,214,215,222,240,246,252,260,261,269,274,280,284,285,288,311,326,327,330,332,336,343,346,347,369,381,384,394,400,426,435,456,461,467,473,478,492,499,514,517,524,538,540,547,562,566,576,592,596,603,608,626,651,660,672,685,704,719,728,739,740,746,757,772,780,782,786,787,791,804,818,822,832,873,890,914,917,936,948,950,964,968,974,993,1001,1004,1017,1020 +0394_00155 14,15,20,26,35,60,73,76,80,89,115,116,120,122,153,154,170,207,222,224,231,240,257,260,261,284,285,311,326,327,330,346,347,363,368,369,386,390,420,430,435,442,456,460,461,462,479,499,517,534,550,562,569,571,573,600,601,606,626,629,634,651,653,656,660,690,705,706,719,737,746,762,769,772,787,791,804,819,829,835,836,850,852,867,874,879,920,936,948,964,974,1011,1014 +0394_00156 3,15,26,32,60,64,67,73,87,89,93,128,134,153,170,189,201,207,222,231,245,259,260,283,285,288,292,311,326,327,330,336,346,347,359,369,392,399,414,416,426,435,437,440,453,461,462,471,480,485,492,499,508,517,540,545,549,562,566,571,591,609,613,626,637,639,640,660,679,697,698,719,734,736,746,765,772,773,778,780,787,791,802,803,819,829,832,851,861,862,873,886,934,936,948,949,952,963,964,974,983,994,1022 +0394_00157 7,20,35,55,62,78,89,92,138,153,181,240,260,269,283,286,311,326,327,329,330,345,347,370,377,411,430,435,445,459,461,467,493,497,508,512,530,555,556,590,597,626,640,662,680,711,719,727,745,748,755,758,762,778,781,791,813,826,842,862,869,870,873,889,906,918,936,948,974,982,994,1021 +0394_00158 1,15,16,20,25,26,62,89,92,94,109,129,134,136,141,148,163,171,202,211,220,222,237,304,353,451,461,484,499,508,514,515,526,531,536,539,541,551,576,581,603,626,645,652,671,693,706,716,724,727,743,744,762,772,800,801,803,822,829,850,855,948,951,970,987,1022 +0394_00159 4,20,61,62,94,112,144,153,157,230,264,266,283,298,305,347,373,391,409,430,434,452,480,508,544,556,565,626,640,662,727,755,767,778,781,782,797,826,860,915,948,994 +0394_00160 4,20,62,94,112,144,153,157,270,283,298,311,347,373,374,391,430,434,479,480,508,520,544,556,626,636,662,668,727,755,767,768,778,781,826,860,937,948,994 +0394_00161 6,15,16,26,38,83,89,113,123,125,134,148,152,164,178,197,201,207,220,222,235,237,245,261,324,343,395,461,485,487,499,503,508,513,534,540,548,584,593,604,609,626,644,694,717,735,749,760,778,787,802,823,834,849,855,882,890,906,932,935,936,948,959,968,988,991,997,1009,1018,1021 +0394_00162 15,17,20,26,89,101,120,134,140,151,201,220,233,240,268,278,285,287,307,339,347,349,353,355,367,380,401,412,419,433,441,486,492,499,508,511,515,542,585,626,640,641,650,652,676,680,712,717,727,744,749,755,762,763,767,819,829,833,836,843,850,907,914,947,948,951,958,962,968,1004 +0394_00163 4,5,14,15,20,26,35,45,60,64,82,89,92,106,144,145,153,158,161,170,179,191,193,220,222,242,257,260,265,285,303,307,330,333,336,344,347,350,352,361,368,369,372,373,378,384,399,430,435,436,445,460,461,475,482,486,499,506,507,517,547,555,562,571,573,592,626,628,648,651,656,660,663,683,686,698,706,711,712,719,757,762,772,782,785,787,791,797,804,813,816,836,840,850,852,887,896,936,948,964,973,974,977,979,993,994,999,1014,1018,1022 +0394_00164 15,19,20,26,27,35,44,50,73,76,89,90,93,94,95,96,97,134,139,140,145,151,153,161,171,176,201,206,212,214,218,219,220,222,226,237,266,274,289,298,300,339,344,347,362,369,394,400,421,428,468,469,473,474,481,487,499,508,512,517,544,550,590,607,617,635,636,646,656,662,663,686,695,707,714,716,727,733,739,759,762,771,772,777,817,819,862,887,897,898,945,948,956,959,965,968,970,991,1004,1014,1019 +0394_00165 14,15,18,20,26,27,35,40,71,72,73,80,89,94,115,134,135,141,163,179,193,205,206,222,244,245,250,260,261,274,282,285,289,304,321,347,367,377,384,394,399,401,463,466,473,488,495,499,508,510,537,545,550,551,570,572,620,626,629,636,640,656,661,676,678,712,717,727,733,737,741,745,747,762,763,765,768,772,780,788,819,825,828,836,843,850,855,902,916,931,936,947,948,951,964,968,978,1009,1014 +0394_00166 14,15,20,26,27,35,40,71,72,73,80,89,94,134,141,161,169,179,193,206,215,222,238,245,250,252,253,261,268,274,282,285,289,304,347,365,367,377,384,385,399,401,443,466,473,483,495,499,508,510,537,540,550,551,570,572,604,620,626,629,636,640,656,674,676,678,695,712,717,727,733,737,741,745,747,755,762,763,768,772,788,819,825,836,850,855,902,916,931,936,947,948,964,968,978,1009,1014 +0394_00167 7,14,15,20,25,26,35,39,40,45,53,58,71,72,73,89,94,115,134,141,179,191,193,206,222,225,245,250,261,274,285,304,333,347,367,384,399,401,406,419,454,463,492,499,502,508,509,510,517,537,547,550,551,570,572,604,608,618,620,626,640,656,657,676,712,717,727,733,737,741,745,762,763,768,772,788,819,825,836,837,847,850,854,855,873,892,902,931,936,947,948,964,968,978,995,997,1007,1014 +0394_00168 7,15,20,26,37,47,49,53,56,60,85,89,94,116,127,134,146,153,186,195,196,204,207,216,222,230,231,241,245,246,247,254,260,285,300,304,306,310,326,337,347,349,375,381,424,429,461,462,472,473,488,493,499,507,508,511,562,566,573,590,602,606,609,612,626,640,665,671,677,706,717,719,724,727,739,741,763,764,772,779,799,801,802,804,841,851,865,866,868,936,948,964,973,974,980,983,988,991,994,1012,1022 +0394_00169 3,10,15,18,20,26,27,35,60,73,89,94,95,96,115,117,134,135,140,145,151,161,177,205,212,220,222,244,245,250,260,266,274,283,285,289,298,302,321,329,347,349,394,401,411,421,463,472,473,487,488,495,499,508,526,527,545,550,570,572,626,636,656,661,678,695,707,727,747,762,763,765,772,780,817,819,828,843,877,878,897,898,916,936,948,951,954,964,968,973,991,1009,1014 +0394_00170 3,10,14,15,18,20,26,35,54,60,73,89,94,95,96,106,115,134,135,140,142,145,151,161,179,184,193,198,205,212,220,222,245,250,260,263,285,289,298,321,347,384,394,401,421,423,463,487,488,499,508,513,526,540,545,550,570,626,636,646,656,678,686,696,698,707,727,762,763,765,772,775,780,790,819,828,878,880,897,898,916,922,948,951,964,968,991,998,1009,1014 +0394_00171 9,12,15,20,55,62,89,96,101,134,145,153,178,190,191,207,215,220,270,272,282,302,323,328,364,408,410,414,421,458,487,508,528,530,550,563,564,588,607,608,626,640,677,682,727,743,767,772,774,786,802,841,851,852,903,914,941,948,950,968,995,1020,1022 +0394_00172 1,13,15,20,25,26,44,53,60,89,99,115,134,144,184,205,214,222,236,269,274,280,282,285,288,338,342,351,400,423,438,458,473,492,499,508,540,547,566,615,618,626,633,690,696,698,727,744,757,762,772,782,793,818,822,843,857,874,936,948,968 +0394_00173 7,13,15,21,25,26,49,60,88,89,99,117,121,134,148,207,214,222,230,236,245,255,285,288,308,315,343,351,357,390,399,470,492,499,508,513,547,566,567,603,618,626,654,694,698,727,742,764,772,782,802,806,816,877,884,898,948,949,968,1022 +0394_00174 1,15,20,26,60,67,89,93,134,201,222,236,245,282,285,288,314,338,342,399,414,416,423,440,453,485,492,499,508,540,566,609,615,618,633,637,639,641,679,697,698,727,744,746,762,765,772,780,843,851,857,948,949,963,1022 +0394_00175 10,20,25,48,49,57,62,64,78,124,140,153,154,163,167,171,207,225,227,231,283,292,306,308,312,324,326,347,358,361,370,390,399,429,447,473,474,480,481,492,497,508,514,530,542,544,552,556,565,576,599,622,625,626,640,647,648,662,685,686,692,698,727,748,755,763,778,779,802,826,850,857,904,912,918,948,954,955,992,994,1002,1019 +0394_00176 20,39,49,87,93,148,153,157,167,180,183,194,207,228,231,256,259,261,278,292,302,341,370,427,481,508,516,525,527,556,596,620,627,642,659,673,684,698,704,727,739,756,762,778,797,802,833,850,915,917,948,960,987,1017 +0394_00177 10,20,48,50,57,62,64,124,140,153,154,163,167,171,207,227,283,292,306,308,312,324,326,347,358,361,370,390,447,474,481,492,497,508,530,542,544,552,556,558,565,576,599,622,625,626,640,647,648,662,685,686,692,698,727,748,755,763,778,779,826,850,857,864,912,918,948,954,955,994,1019 +0394_00178 10,14,15,20,26,27,35,60,68,73,80,89,96,134,141,142,161,169,174,179,193,213,215,220,222,238,250,252,253,260,261,268,272,274,282,285,289,300,304,347,377,384,385,401,410,443,473,482,488,495,499,502,505,508,549,550,551,572,604,636,656,666,674,678,686,695,703,712,717,727,737,741,746,747,755,762,768,772,778,785,797,808,812,819,825,841,850,852,855,867,916,948,968,980,1009,1013,1014 +0394_00179 10,20,48,50,57,62,64,101,124,137,140,153,154,163,167,171,186,207,227,283,292,295,306,308,312,324,326,347,358,361,370,390,396,447,474,481,492,497,508,530,542,544,552,556,558,565,576,588,599,622,625,626,640,647,648,662,685,686,692,698,727,741,748,755,763,778,779,826,850,857,864,897,912,918,948,954,955,994,1019 +0394_00180 10,20,48,50,57,62,64,101,124,137,140,153,154,167,171,186,207,227,254,283,292,295,306,308,312,321,324,326,347,358,370,390,396,447,474,481,492,497,508,530,542,544,552,556,565,576,588,622,625,626,640,647,648,662,685,686,692,698,727,741,748,755,763,778,779,781,826,850,857,864,897,912,918,948,954,955,994,1019 +0394_00181 10,20,48,50,57,62,64,101,124,137,140,153,154,163,167,171,186,207,227,283,292,295,306,308,312,324,326,347,358,361,370,390,396,447,474,481,492,497,508,530,542,544,552,556,558,565,576,588,599,622,625,626,640,647,648,662,685,686,692,698,727,741,748,755,763,778,779,826,850,857,864,897,912,918,948,954,955,994,1019 +0394_00182 10,20,48,50,57,62,64,101,124,137,140,153,154,167,171,186,207,227,254,283,292,295,306,308,312,321,324,326,347,358,370,390,396,447,474,481,492,497,508,530,542,544,552,556,565,576,588,622,625,626,640,647,648,662,685,686,692,698,727,741,748,755,763,778,779,781,826,850,857,864,897,912,918,948,954,955,994,1019 +0394_00183 10,20,48,50,57,62,64,124,140,153,154,167,171,186,207,227,283,292,295,306,308,312,321,324,326,347,358,361,370,390,396,447,474,481,492,497,508,522,530,542,544,552,556,565,576,586,588,599,611,622,625,626,640,647,648,662,685,686,692,698,715,727,741,748,755,763,778,779,781,804,826,850,857,864,897,912,918,948,954,955,994,1019 diff --git a/processed_data/0394/0394_fingerprints_maccs_canonical_success.tsv b/processed_data/0394/0394_fingerprints_maccs_canonical_success.tsv new file mode 100644 index 000000000..7270d8f98 --- /dev/null +++ b/processed_data/0394/0394_fingerprints_maccs_canonical_success.tsv @@ -0,0 +1,184 @@ +id bits.on +0394_00001 74,85,86,93,122,141,148,149,158,160,161 +0394_00002 74,84,149,151,156,158,160,161 +0394_00003 80,82,84,85,86,90,100,104,111,114,115,116,118,122,128,129,131,138,142,147,148,151,153,155,158,160,161 +0394_00004 30,49,74,82,85,86,93,95,100,104,109,111,112,115,116,122,132,138,139,141,147,148,149,153,155,157,158,160,161,164 +0394_00005 29,38,43,48,54,57,62,65,69,72,75,77,79,80,83,84,85,89,90,91,92,95,96,97,102,106,109,110,112,117,120,121,122,124,126,127,130,131,132,133,135,137,139,140,142,143,144,146,148,150,151,152,153,155,156,157,158,159,161,162,164,165 +0394_00006 30,49,74,85,86,89,93,95,100,104,108,112,115,122,123,132,139,141,146,148,149,152,153,154,155,157,158,159,160,161,164 +0394_00007 81,86,88,90,91,93,104,109,114,115,116,118,126,128,129,132,147,149,153,155,157,160,164 +0394_00008 53,54,57,72,82,89,90,91,96,98,99,104,109,118,123,126,127,128,129,131,132,136,137,138,139,140,143,146,147,150,152,153,154,155,157,159,163,164,165 +0394_00009 53,54,57,72,82,89,90,91,96,98,99,104,108,109,123,126,127,128,129,131,132,136,137,139,140,143,146,147,150,152,153,154,155,157,159,160,163,164,165 +0394_00010 53,54,57,72,82,89,90,91,93,98,104,109,113,118,123,126,127,128,131,132,137,138,139,140,143,144,145,146,147,150,152,153,155,157,159,160,162,163,164,165 +0394_00011 29,30,48,49,69,74,85,86,90,91,93,95,100,102,106,109,111,112,115,116,122,124,126,130,132,138,139,140,141,146,147,148,149,153,155,157,158,159,160,161,164 +0394_00012 29,30,48,49,54,72,74,82,85,86,89,90,93,95,100,102,104,106,109,111,112,115,116,122,124,126,128,130,131,132,138,139,140,141,146,147,148,149,152,153,155,157,158,159,160,161,164 +0394_00013 82,88,90,91,108,114,115,116,118,128,129,147,149,153,155,160 +0394_00014 86,88,90,91,104,118,123,128,129,131,132,136,138,139,140,146,147,153,154,155,157,159,164 +0394_00015 54,84,90,91,95,104,108,111,114,115,116,118,123,129,131,139,147,151,154,155,156,157,158,159,160,161,164 +0394_00016 30,49,74,85,86,93,100,108,111,112,115,116,118,122,123,132,141,147,148,149,153,154,155,157,158,159,160,161,164 +0394_00017 30,49,74,85,86,93,95,100,108,109,111,112,115,116,122,123,126,132,138,141,147,148,149,153,154,155,157,158,159,160,161,164 +0394_00018 39,40,48,51,53,55,58,60,61,67,69,73,82,84,88,90,97,100,102,104,106,111,112,124,130,131,132,136,138,139,146,147,148,151,153,155,158,159,161,164 +0394_00019 53,54,82,86,90,91,95,97,100,104,111,123,129,131,132,136,138,139,140,146,147,151,153,154,155,157,158,159,161,164 +0394_00020 53,54,82,89,90,92,95,104,108,109,110,111,117,123,131,136,139,140,146,151,153,154,155,156,157,158,159,160,161,164 +0394_00021 53,54,90,93,95,97,104,111,116,123,131,132,136,139,140,146,151,154,155,156,157,158,159,160,161,164 +0394_00022 54,84,90,91,95,104,111,123,131,132,136,139,140,146,147,151,154,155,156,157,158,159,161,164 +0394_00023 54,84,89,90,95,104,109,111,116,123,126,131,136,139,140,146,151,153,154,155,156,157,158,159,160,161,164 +0394_00024 25,43,75,77,78,79,83,85,86,90,91,92,93,95,96,97,100,104,106,110,111,115,117,119,120,121,122,127,131,132,133,137,142,143,148,150,151,153,154,156,158,160,161,164,165 +0394_00025 53,82,84,90,97,100,104,111,123,131,132,139,147,151,153,154,155,157,158,159,161,164 +0394_00026 54,82,86,93,95,100,104,115,123,131,132,139,151,153,154,155,157,158,159,160,161,164 +0394_00027 54,84,95,123,131,139,151,154,156,157,158,159,160,161,164 +0394_00028 19,53,54,83,90,91,95,96,97,98,104,105,111,121,127,128,129,131,132,137,139,143,151,152,156,157,158,159,161,163,164,165 +0394_00029 34,50,54,76,84,90,91,95,99,114,115,123,131,139,147,151,154,155,156,157,158,159,160,161,164 +0394_00030 82,84,90,91,100,118,123,129,131,139,147,151,153,154,155,157,158,159,161,163,164,165 +0394_00031 37,38,43,53,54,66,74,77,79,80,84,85,90,92,93,95,97,104,106,110,111,112,117,122,123,131,132,136,139,140,141,142,146,148,149,151,154,155,156,157,158,159,160,161,164 +0394_00032 81,88,90,104,108,109,114,115,118,123,126,128,129,132,147,149,153,154,155,157,159,160,164 +0394_00033 81,88,104,108,109,114,115,116,118,123,126,128,129,132,147,149,153,154,155,157,159,160,164 +0394_00034 30,49,74,85,86,89,93,95,100,108,112,115,122,123,126,132,136,140,141,146,148,149,152,153,154,155,157,158,159,160,161,164 +0394_00035 39,40,48,53,54,55,57,58,60,61,67,69,72,73,82,88,89,90,91,93,98,102,106,109,112,113,123,124,126,127,130,131,132,136,137,138,139,140,143,145,146,148,150,152,153,155,157,159,160,162,163,164,165 +0394_00036 83,89,90,92,93,96,104,108,110,111,116,117,121,126,127,132,137,143,147,151,154,156,157,158,159,160,161,164,165 +0394_00037 54,84,90,91,95,97,104,108,109,111,116,123,126,131,132,136,139,140,146,147,151,153,154,155,156,157,158,159,160,161,164 +0394_00038 54,90,91,93,95,104,108,111,116,123,131,132,136,139,140,146,147,151,154,155,156,157,158,159,160,161,164 +0394_00039 29,38,43,48,57,62,65,69,72,75,77,79,80,82,83,84,85,89,91,92,95,96,97,98,102,105,106,109,110,112,117,120,121,122,124,126,127,130,131,132,133,135,137,139,140,142,143,146,148,150,151,152,153,155,156,157,158,159,161,162,163,164,165 +0394_00040 29,38,43,48,53,57,62,65,69,72,75,77,79,80,82,83,84,85,89,90,92,95,96,97,98,102,105,106,109,110,112,117,120,121,122,124,126,127,130,131,132,133,135,137,139,140,142,143,146,148,150,151,152,153,155,156,157,158,159,161,162,163,164,165 +0394_00041 29,37,38,43,48,57,62,65,69,72,75,77,79,80,83,84,85,89,90,92,96,97,98,102,104,105,106,109,110,111,112,113,117,120,121,122,124,126,127,128,129,130,131,132,133,135,136,137,139,140,142,143,146,148,150,151,152,153,154,155,156,157,158,159,161,162,163,164,165 +0394_00042 29,38,43,48,54,57,62,65,69,72,75,77,79,80,83,84,85,89,90,91,92,95,96,97,98,102,105,106,109,110,112,117,120,121,122,124,126,127,130,131,132,133,135,137,139,140,142,143,146,148,150,151,152,153,155,156,157,158,159,161,162,163,164,165 +0394_00043 25,29,38,43,48,57,62,65,69,72,75,77,79,80,83,84,85,89,90,92,95,96,97,98,102,104,105,106,109,110,111,112,113,117,120,121,122,124,126,127,128,129,130,131,132,133,135,136,137,139,140,142,143,146,148,150,151,152,153,154,155,156,157,158,159,161,162,163,164,165 +0394_00044 24,63,70,71,94,102,108,109,111,114,115,116,118,119,124,126,129,130,132,147,153,155,157,159,160,161,164 +0394_00045 54,66,74,93,95,112,123,131,139,141,149,151,154,156,157,158,159,160,161,164 +0394_00046 82,84,90,91,100,104,111,118,123,129,131,132,139,147,151,153,154,155,157,158,159,161,164 +0394_00047 54,74,84,95,123,131,139,149,151,154,156,157,158,159,160,161,164 +0394_00048 54,84,90,91,95,104,111,114,115,123,131,139,147,151,154,155,156,157,158,159,160,161,164 +0394_00049 74,81,88,141,149,160 +0394_00050 29,39,40,48,49,51,55,58,60,61,67,73,86,88,102,106,108,112,115,116,118,124,128,129,130,132,136,138,140,146,147,148,153,155,159,160,164 +0394_00051 20,69,82,86,88,90,102,104,108,109,114,118,124,126,128,129,130,131,132,138,140,141,146,147,148,149,153,155,157,159,160,164 +0394_00052 37,38,43,65,77,80,84,97,98,106,110,113,117,120,121,127,131,133,135,137,142,143,151,154,156,158,161,162,163,164,165 +0394_00053 25,38,43,53,65,75,77,79,80,82,83,84,85,89,90,91,92,95,96,97,98,100,105,106,109,110,111,113,117,120,121,122,127,129,131,133,135,137,138,139,142,143,146,147,148,151,153,154,155,156,157,158,159,161,162,163,164,165 +0394_00054 54,84,86,88,90,91,93,95,104,111,115,116,123,131,139,147,151,153,154,155,156,157,158,159,160,161,164 +0394_00055 54,74,79,84,90,91,92,95,104,110,111,115,117,123,131,132,136,139,140,142,146,147,149,151,154,155,156,157,158,159,160,161,164 +0394_00056 54,79,84,90,91,92,95,104,110,111,114,115,117,123,131,132,136,139,140,142,146,147,149,151,154,155,156,157,158,159,160,161,164 +0394_00057 19,53,54,72,75,83,85,89,90,91,92,93,95,96,97,98,104,105,108,110,111,112,116,117,121,122,127,131,132,137,139,140,143,146,147,148,150,152,156,157,158,159,160,161,163,164,165 +0394_00058 53,54,57,62,72,89,90,98,104,105,113,125,127,131,132,137,139,140,143,144,145,146,150,152,157,159,162,163,164,165 +0394_00059 26,50,53,57,62,76,89,90,91,98,99,104,105,108,113,120,123,125,127,131,132,136,137,139,140,143,144,145,146,149,150,152,154,155,157,159,160,162,163,164,165 +0394_00060 65,79,95,97,98,120,121,137,142,152,154,156,160,161,162,163,164,165 +0394_00061 65,80,84,92,97,98,110,117,121,137,142,151,154,156,158,161,162,163,164,165 +0394_00062 38,54,65,77,79,80,83,92,95,96,97,98,105,110,113,117,120,121,127,131,137,142,143,151,154,156,161,162,163,164,165 +0394_00063 38,52,53,65,69,77,79,80,83,92,94,96,97,98,105,110,113,117,120,121,124,127,131,137,142,143,151,154,156,161,162,163,164,165 +0394_00064 19,26,50,53,66,76,89,91,96,99,104,105,112,113,125,127,131,132,136,139,140,143,144,145,146,149,150,152,154,157,159,160,162,163,164,165 +0394_00065 53,54,57,72,89,90,91,98,99,109,113,123,125,126,127,131,132,137,139,140,143,144,145,146,150,152,153,154,155,157,159,162,163,164,165 +0394_00066 21,36,50,74,76,81,83,88,89,96,99,120,123,126,136,137,138,140,141,146,147,149,152,153,154,157,159,160,164,165 +0394_00067 53,54,72,89,113,123,125,126,127,131,136,139,140,143,144,145,146,150,152,154,157,159,162,163,164,165 +0394_00068 81,88,90,91,104,108,114,115,116,118,129,147,149,155,160 +0394_00069 28,29,39,40,48,49,51,55,58,60,61,67,73,85,86,88,100,102,106,112,118,122,124,128,129,130,132,133,135,136,138,140,146,147,148,153,155,156,158,159,161,162,163,164,165 +0394_00070 54,74,84,90,95,104,111,115,123,131,139,149,151,154,155,156,157,158,159,160,161,164 +0394_00071 54,84,90,91,95,114,115,123,131,139,149,151,154,155,156,157,158,159,160,161,164 +0394_00072 23,54,66,74,90,95,104,106,110,111,112,115,117,123,126,131,136,139,140,141,146,149,151,152,154,155,156,157,158,159,160,161,164 +0394_00073 30,49,74,85,86,89,93,95,100,108,112,114,115,122,123,126,128,132,136,140,141,146,147,148,149,152,153,154,155,157,158,159,160,161,164 +0394_00074 30,49,74,85,86,89,93,95,100,108,112,115,122,123,126,132,136,140,141,146,148,149,152,153,154,155,157,158,159,160,161,164 +0394_00075 25,43,54,77,78,79,84,86,88,90,91,92,93,95,100,104,106,110,111,115,116,117,118,119,123,131,136,138,139,142,146,147,151,153,154,155,156,157,158,159,160,161,164 +0394_00076 81,88,93,108,109,114,115,116,118,123,126,128,129,132,141,147,149,153,154,155,157,159,160,164 +0394_00077 72,82,86,91,104,109,118,126,128,129,131,132,138,139,140,146,147,153,155,157,159,164 +0394_00078 50,65,74,76,79,83,85,90,91,92,95,96,98,99,100,105,110,111,117,118,120,121,122,127,128,136,137,142,143,144,145,147,148,149,151,153,154,156,158,159,160,161,162,163,164,165 +0394_00079 53,54,57,66,72,74,82,89,90,91,98,104,105,108,109,112,115,116,120,123,126,127,129,131,132,137,139,140,141,143,145,146,149,150,152,153,155,157,159,160,163,164,165 +0394_00080 53,54,57,66,72,74,82,89,90,91,98,104,105,108,109,112,115,116,120,123,126,127,129,131,132,137,139,140,141,143,145,146,147,149,150,152,153,155,157,159,160,163,164,165 +0394_00081 53,54,57,66,72,74,82,89,90,91,98,104,105,109,112,116,120,123,126,127,131,132,137,139,140,141,143,145,146,149,150,152,153,155,157,159,160,163,164,165 +0394_00082 34,50,53,54,57,66,72,76,82,89,90,91,98,99,104,109,112,115,116,123,126,127,128,129,131,132,137,138,139,140,143,145,146,147,150,152,153,155,157,159,160,163,164,165 +0394_00083 53,54,57,66,72,74,82,89,90,91,98,105,108,109,112,116,120,123,126,127,129,131,132,137,138,139,140,143,145,146,147,149,150,152,153,155,157,159,160,163,164,165 +0394_00084 34,53,54,57,66,72,74,82,83,89,90,91,96,98,99,108,109,112,116,120,123,126,127,128,129,131,132,137,138,139,140,143,146,147,149,150,152,153,155,157,159,160,163,164,165 +0394_00085 22,53,54,57,66,72,74,82,89,90,91,96,98,104,105,108,109,112,115,116,123,126,127,129,131,132,137,139,140,141,143,145,146,149,150,152,153,155,157,159,160,163,164,165 +0394_00086 53,54,57,66,72,74,82,89,90,91,96,98,104,105,108,109,112,115,123,126,127,131,132,137,139,140,141,143,145,146,149,150,152,153,155,157,159,160,163,164,165 +0394_00087 30,49,74,85,86,89,93,95,100,108,112,114,115,122,123,126,132,136,140,141,146,148,149,152,153,154,155,157,158,159,160,161,164 +0394_00088 39,40,48,51,53,55,58,60,61,67,69,73,82,88,90,91,92,97,99,100,102,104,106,108,110,111,112,114,115,116,117,118,124,128,129,130,131,132,136,138,139,140,146,147,148,151,152,153,154,155,156,157,158,159,160,161,164 +0394_00089 39,40,48,51,53,55,58,60,61,67,69,73,82,88,90,91,92,97,99,100,102,104,106,108,110,111,112,114,115,116,117,118,124,128,129,130,131,132,136,138,139,140,146,147,148,151,152,153,154,155,156,157,158,159,160,161,164 +0394_00090 50,57,62,66,74,76,89,93,98,99,105,108,109,112,113,116,120,125,126,127,128,137,139,140,141,143,144,145,146,149,150,152,153,155,157,159,160,162,163,164,165 +0394_00091 39,40,48,51,53,54,55,58,60,61,66,67,69,72,73,82,88,90,91,92,96,97,100,102,104,105,106,108,110,111,112,115,116,117,118,124,127,128,129,130,131,132,136,138,139,140,141,143,145,146,147,148,149,150,151,152,153,154,155,156,157,158,159,160,161,163,164,165 +0394_00092 39,40,48,51,53,55,58,60,61,66,67,69,73,82,88,90,91,92,96,97,100,102,104,105,106,108,110,111,112,115,116,117,118,124,127,128,129,130,131,132,136,138,139,140,141,143,145,146,147,148,149,150,151,152,153,154,155,156,157,158,159,160,161,163,164,165 +0394_00093 50,53,54,57,66,72,74,76,82,83,89,90,91,96,98,99,104,108,109,112,115,116,120,123,126,127,128,129,131,132,137,138,139,140,141,143,145,146,147,149,150,152,153,154,155,157,159,160,163,164,165 +0394_00094 50,53,54,57,66,72,74,76,82,83,89,90,91,96,98,99,104,108,109,112,115,120,123,126,127,128,131,132,137,138,139,140,141,143,145,146,149,150,152,153,155,157,159,160,163,164,165 +0394_00095 50,53,54,57,72,74,76,82,89,90,91,98,99,108,109,115,116,118,120,123,126,127,128,129,131,132,137,138,139,140,141,143,145,146,147,149,150,152,153,155,157,159,160,163,164,165 +0394_00096 53,54,82,84,89,90,92,95,97,100,104,110,111,113,115,116,117,125,127,128,129,131,132,139,142,143,144,145,146,147,150,151,152,153,154,155,156,157,158,159,160,161,162,163,164,165 +0394_00097 29,48,69,72,82,84,89,90,91,95,99,100,102,104,106,108,109,111,112,114,118,123,124,126,128,129,130,131,132,136,138,139,140,146,147,148,151,152,153,154,155,157,158,159,160,161,164 +0394_00098 29,48,69,72,82,84,89,90,91,95,99,100,102,104,106,108,109,111,112,114,118,123,124,126,128,129,130,131,132,136,138,139,140,146,147,148,151,152,153,154,155,157,158,159,160,161,164 +0394_00099 34,53,65,80,83,90,91,96,99,104,105,108,111,116,118,120,121,123,128,129,131,132,136,137,139,140,141,142,144,146,147,149,150,151,154,155,156,157,159,160,161,162,164,165 +0394_00100 34,50,53,54,57,66,72,74,76,82,89,90,91,98,99,108,109,112,115,116,118,120,123,126,127,128,129,131,132,137,138,139,140,141,143,145,146,147,149,150,152,153,155,157,159,160,163,164,165 +0394_00101 53,54,57,72,82,89,90,91,98,108,109,114,115,116,118,123,126,127,128,129,131,132,137,138,139,140,143,146,147,150,152,153,154,155,157,159,160,163,164,165 +0394_00102 29,48,69,72,82,84,89,90,91,95,99,100,102,104,106,108,109,111,112,114,115,116,118,123,124,126,128,129,130,131,132,136,138,139,140,146,147,148,151,152,153,154,155,157,158,159,160,161,164 +0394_00103 29,48,69,72,82,84,89,90,91,95,99,100,102,104,106,108,109,111,112,114,115,116,118,123,124,126,128,129,130,131,132,136,138,139,140,146,147,148,151,152,153,154,155,157,158,159,160,161,164 +0394_00104 72,75,85,86,93,98,100,105,111,113,115,116,121,122,126,127,129,137,138,141,143,144,145,147,148,149,150,152,153,157,158,159,160,161,162,163,164,165 +0394_00105 57,62,74,75,83,85,86,92,93,95,96,100,108,110,112,113,115,116,117,120,121,122,127,132,137,139,141,143,148,149,150,152,153,156,157,158,159,160,161,162,163,164,165 +0394_00106 74,93,97,109,115,123,126,133,135,141,144,149,150,151,153,154,155,156,157,158,159,160,161,162,163,164,165 +0394_00107 65,72,83,85,95,96,97,100,101,105,108,111,116,118,121,122,137,139,141,144,147,148,149,150,152,153,154,156,157,158,159,160,161,162,164,165 +0394_00108 90,91,99,104,108,114,118,123,129,131,132,139,140,146,147,152,154,155,157,159,160,164 +0394_00109 50,66,74,76,90,91,99,104,105,108,112,115,116,118,123,127,128,129,131,132,136,139,140,141,143,145,146,147,149,150,152,154,157,159,160,163,164,165 +0394_00110 90,91,96,99,104,108,114,115,116,118,123,127,128,129,132,136,139,140,143,146,147,150,152,154,155,157,159,160,164,165 +0394_00111 50,76,90,91,96,99,104,108,114,115,116,118,123,127,128,129,131,132,136,139,140,143,146,147,150,152,154,155,157,159,160,164,165 +0394_00112 54,72,90,99,104,108,114,123,128,129,131,132,139,140,146,147,152,154,155,157,159,160,164 +0394_00113 54,72,90,99,104,108,114,123,128,129,131,132,139,140,146,147,152,154,155,157,159,160,164 +0394_00114 26,50,53,66,76,89,90,91,96,99,104,105,108,112,115,116,118,123,127,128,129,131,132,136,139,140,143,145,146,147,149,150,152,154,155,157,159,160,163,164,165 +0394_00115 53,54,57,66,72,82,89,90,91,98,104,108,109,112,115,116,123,126,127,128,129,131,132,137,138,139,140,143,145,146,147,149,150,152,153,155,157,159,160,163,164,165 +0394_00116 53,54,57,66,72,82,89,90,91,98,104,108,109,112,115,116,123,126,127,128,129,131,132,137,138,139,140,143,145,146,147,149,150,152,153,155,157,159,160,163,164,165 +0394_00117 53,54,57,66,72,74,82,89,90,91,98,104,108,109,112,115,116,123,126,127,129,131,132,137,139,140,141,143,145,146,147,149,150,152,153,155,157,159,160,163,164,165 +0394_00118 53,54,57,66,72,74,82,89,90,91,98,104,108,109,112,116,118,123,126,127,129,131,132,137,138,139,140,143,145,146,147,149,150,152,153,155,157,159,160,163,164,165 +0394_00119 19,66,72,90,91,93,96,104,105,108,112,115,116,118,123,126,127,128,129,132,136,139,140,141,143,145,146,147,149,152,154,157,159,160,163,164,165 +0394_00120 29,48,54,69,72,84,89,90,95,102,104,106,108,109,111,112,114,115,116,118,123,124,126,128,129,130,131,132,136,138,139,140,146,147,148,151,152,153,154,155,156,157,158,159,160,161,164 +0394_00121 26,50,57,66,76,89,91,98,99,104,105,108,112,114,115,116,123,126,127,128,129,131,132,136,137,139,140,141,143,145,146,147,149,150,152,154,155,157,159,160,163,164,165 +0394_00122 34,72,76,89,93,99,108,118,123,126,128,129,136,140,141,146,147,149,152,154,155,157,159,160,164 +0394_00123 29,30,48,49,72,74,85,86,89,90,91,93,95,99,100,102,104,106,108,109,111,112,114,115,116,118,122,123,124,126,128,129,130,132,136,138,139,140,141,146,147,148,149,152,153,154,155,157,158,159,160,161,164 +0394_00124 29,48,54,69,72,84,89,90,95,99,102,104,106,108,109,111,112,114,115,116,118,123,124,126,128,129,130,131,132,136,138,139,140,146,147,148,149,151,152,153,154,155,156,157,158,159,160,161,164 +0394_00125 54,57,65,66,74,79,82,83,85,86,89,90,91,92,93,95,96,97,100,104,105,108,110,111,112,113,114,115,117,120,121,122,125,127,128,131,132,133,136,137,140,141,142,143,145,146,148,149,150,151,152,153,154,155,156,157,158,159,160,161,162,163,164,165 +0394_00126 26,50,57,66,72,76,82,83,89,91,96,99,105,108,109,112,114,115,116,118,127,128,129,132,136,137,139,140,141,143,145,146,147,149,150,152,153,154,155,157,159,160,163,164,165 +0394_00127 53,54,57,66,72,74,89,90,91,96,98,104,105,108,109,112,115,116,118,120,123,126,127,128,129,131,132,137,138,139,140,141,143,145,146,147,149,150,152,153,155,157,159,160,163,164,165 +0394_00128 29,48,54,69,72,82,89,90,102,104,106,108,109,112,114,115,116,118,123,124,126,128,129,130,131,132,136,138,139,140,146,147,148,152,153,154,155,157,159,160,164 +0394_00129 29,48,54,69,72,82,89,90,102,104,106,108,109,112,114,115,116,118,123,124,126,128,129,130,131,132,136,138,139,140,146,147,148,152,153,154,155,157,159,160,164 +0394_00130 13,24,25,29,38,43,48,53,54,65,69,71,72,75,77,79,80,84,89,90,91,92,94,95,97,98,102,104,105,106,109,110,112,113,117,120,121,122,124,126,127,130,131,132,133,135,136,137,139,140,142,143,144,145,146,148,150,151,152,153,154,155,156,157,158,159,161,162,163,164,165 +0394_00131 19,34,50,54,57,66,72,76,82,83,89,90,91,96,99,104,105,108,109,112,116,123,127,128,129,131,132,136,137,139,140,143,146,147,150,152,153,154,155,157,159,160,164,165 +0394_00132 34,50,57,66,72,76,83,90,96,98,99,101,104,105,108,112,115,116,118,120,123,127,128,129,132,136,137,139,140,143,146,147,150,152,154,157,159,160,163,164,165 +0394_00133 26,34,50,57,66,69,72,76,83,90,91,96,99,101,102,105,112,115,116,123,124,126,127,128,129,131,132,137,139,140,143,146,147,150,152,154,157,159,160,163,164,165 +0394_00134 26,50,53,57,66,74,76,83,89,91,96,99,101,104,105,109,112,116,120,123,127,128,129,131,132,137,139,140,143,145,146,149,150,152,153,154,157,159,160,163,164,165 +0394_00135 16,22,26,50,57,66,72,76,83,89,91,96,99,105,108,112,115,116,120,123,127,128,129,132,137,139,140,141,143,146,147,149,150,152,154,157,159,160,164,165 +0394_00136 19,26,50,57,66,76,83,89,90,91,96,99,104,105,108,112,115,116,123,127,128,131,132,136,137,139,140,141,143,146,147,149,150,152,154,157,159,160,164,165 +0394_00137 82,84,90,91,100,104,111,118,123,128,129,131,132,139,147,151,153,154,155,157,158,159,161,164 +0394_00138 53,57,89,90,91,98,99,104,108,114,115,116,118,123,127,129,131,132,137,139,140,143,146,147,150,152,154,155,157,159,160,163,164,165 +0394_00139 53,89,90,91,96,99,104,108,114,115,116,118,123,127,128,129,131,132,136,139,140,143,146,147,150,152,154,155,157,159,160,164,165 +0394_00140 15,43,90,91,99,104,106,112,118,123,128,129,131,132,139,140,146,147,152,154,155,157,159,164 +0394_00141 34,50,53,66,74,76,89,90,91,96,99,104,108,112,115,116,127,128,129,131,132,136,139,140,141,143,145,146,147,149,150,152,154,155,157,159,160,162,163,164,165 +0394_00142 54,81,84,88,90,91,95,99,104,108,111,114,115,116,118,123,128,129,131,132,136,139,140,146,147,151,152,153,154,155,156,157,158,159,160,161,164 +0394_00143 50,53,54,57,66,72,74,76,82,89,90,91,98,99,104,108,109,112,115,116,118,123,126,127,128,129,131,132,137,139,140,141,143,146,147,149,150,152,153,154,155,157,159,160,163,164,165 +0394_00144 78,98,99,100,111,118,119,121,129,137,147,153,156,158,160,161,163,165 +0394_00145 54,90,91,92,95,104,108,110,111,113,114,115,116,117,118,123,127,128,129,131,132,136,139,140,143,146,147,151,152,154,155,156,157,158,159,160,161,162,163,164,165 +0394_00146 30,49,74,85,86,89,93,95,99,100,108,112,114,115,116,118,122,123,126,128,129,132,136,140,141,146,147,148,149,152,153,154,155,157,158,159,160,161,164 +0394_00147 30,49,74,85,86,92,93,97,99,108,110,111,112,114,115,116,117,118,122,123,126,128,129,132,136,140,141,146,147,148,149,154,155,156,157,158,159,160,161,164 +0394_00148 54,82,90,91,92,95,100,104,108,110,111,114,115,116,117,118,123,128,129,131,132,136,139,146,147,151,153,154,155,156,157,158,159,160,161,164 +0394_00149 54,57,66,72,89,90,91,98,104,108,112,114,115,116,120,123,126,127,131,132,136,137,139,140,141,143,146,149,150,152,154,155,157,159,160,163,164,165 +0394_00150 50,53,54,57,66,72,74,76,82,89,90,91,96,98,99,104,105,108,109,112,115,116,118,120,123,126,127,128,129,131,132,137,138,139,140,141,143,145,146,147,149,150,152,153,155,157,159,160,163,164,165 +0394_00151 50,53,54,57,66,72,74,76,82,89,90,91,96,98,99,104,105,108,109,112,115,116,118,120,123,126,127,128,129,131,132,137,138,139,140,141,143,145,146,147,149,150,152,153,155,157,159,160,163,164,165 +0394_00152 57,72,74,75,79,83,85,89,91,92,93,95,96,97,100,105,108,110,111,114,115,116,117,118,120,121,122,123,127,129,132,136,137,140,141,142,143,146,147,148,149,150,151,152,153,154,155,156,157,158,159,160,161,162,163,164,165 +0394_00153 26,50,53,54,57,66,72,76,82,83,89,90,91,92,96,98,99,100,101,104,105,108,109,110,111,112,115,116,117,118,120,121,123,126,127,128,129,131,132,137,138,139,140,141,143,145,146,147,149,150,151,152,153,155,156,157,158,159,160,161,163,164,165 +0394_00154 26,50,53,54,57,66,72,76,82,83,85,89,90,91,96,98,99,100,101,105,108,109,111,112,115,116,118,120,121,122,123,126,127,128,129,131,132,137,138,139,140,141,143,145,146,147,148,149,150,152,153,155,156,157,158,159,160,161,163,164,165 +0394_00155 16,22,50,53,54,57,66,72,74,76,82,89,90,91,96,98,99,104,105,108,109,112,115,116,118,120,123,126,127,128,129,131,132,137,139,140,141,143,145,146,147,149,150,152,153,155,157,159,160,163,164,165 +0394_00156 53,54,57,66,72,82,83,89,90,91,93,96,98,101,105,108,109,112,115,116,118,120,123,126,127,128,129,131,132,137,138,139,140,141,143,145,146,147,149,150,152,153,154,155,157,159,160,163,164,165 +0394_00157 53,54,57,72,82,89,90,91,98,108,109,114,115,116,118,120,123,126,127,128,129,131,132,137,138,139,140,141,143,145,146,147,149,150,152,153,154,155,157,159,160,163,164,165 +0394_00158 16,22,50,57,66,72,74,76,89,99,108,112,115,116,118,123,127,137,139,141,143,146,147,149,150,152,154,157,159,160,163,164,165 +0394_00159 53,54,66,72,89,90,91,104,108,109,112,114,115,116,118,123,126,128,129,131,132,136,139,140,146,147,152,153,154,155,157,159,160,164 +0394_00160 53,66,72,89,91,104,108,109,112,114,115,116,118,123,126,128,129,131,132,136,139,140,146,147,152,153,154,155,157,159,160,164 +0394_00161 19,26,50,57,66,72,74,76,83,89,96,99,101,105,108,112,115,116,118,123,127,136,137,139,140,141,143,145,146,147,149,150,152,154,157,159,160,163,164,165 +0394_00162 11,50,53,66,74,76,89,96,99,101,105,108,112,113,115,116,123,126,127,128,129,131,132,136,139,140,141,143,144,145,146,149,150,152,154,157,159,160,162,163,164,165 +0394_00163 50,53,54,57,66,72,74,76,89,90,91,96,98,99,104,105,108,109,112,115,116,118,120,123,126,127,128,129,131,132,137,138,139,140,141,143,145,146,147,149,150,152,153,155,157,159,160,163,164,165 +0394_00164 26,50,66,74,76,84,99,105,108,109,112,115,116,118,123,125,126,127,128,129,132,133,135,136,140,141,143,145,146,147,149,150,151,152,153,154,155,156,157,158,159,160,161,162,163,164,165 +0394_00165 26,50,66,72,74,76,90,91,99,104,105,108,112,113,115,116,118,123,126,127,128,129,131,132,136,139,140,141,143,145,146,147,149,150,152,154,157,159,160,162,163,164,165 +0394_00166 26,50,66,72,74,76,90,91,99,104,105,108,112,113,115,116,118,123,126,127,128,129,131,132,136,139,140,141,143,145,146,147,149,150,152,154,157,159,160,162,163,164,165 +0394_00167 34,50,66,72,74,76,90,91,96,99,104,105,108,112,113,115,116,118,123,126,127,128,129,131,132,136,139,140,141,143,145,146,147,149,150,152,154,157,159,160,162,163,164,165 +0394_00168 50,53,54,57,66,72,74,76,89,91,96,98,99,105,108,112,114,115,116,118,123,126,127,128,129,131,132,136,137,139,140,141,143,145,146,147,149,150,152,154,155,157,159,160,163,164,165 +0394_00169 26,50,66,74,76,90,91,99,105,108,112,115,116,118,123,126,127,128,129,132,136,139,140,141,143,145,146,147,149,150,152,154,157,159,160,162,163,164,165 +0394_00170 26,50,66,74,76,90,91,99,105,108,112,115,116,118,123,126,127,128,129,132,136,139,140,141,143,145,146,147,149,150,152,154,157,159,160,162,163,164,165 +0394_00171 50,53,62,74,76,89,91,99,108,113,115,116,118,125,127,131,132,139,140,141,143,144,145,146,147,149,150,152,154,155,157,159,160,162,163,164,165 +0394_00172 26,50,66,76,90,96,99,104,105,108,112,115,116,118,127,128,129,132,139,141,143,145,147,149,150,152,154,157,159,160,163,164,165 +0394_00173 26,50,66,76,90,91,96,99,105,108,112,115,116,118,127,128,129,132,139,141,143,145,147,149,150,152,154,157,159,160,163,164,165 +0394_00174 66,96,105,108,112,115,116,118,127,128,129,132,136,141,143,145,147,149,150,152,154,159,160,163,164,165 +0394_00175 29,48,54,69,72,74,82,89,90,99,102,104,106,108,109,112,114,115,116,118,123,124,126,128,129,130,131,132,136,138,139,140,141,146,147,148,149,152,153,154,155,157,159,160,164 +0394_00176 25,43,54,74,77,78,79,84,90,91,92,95,100,104,106,108,110,111,115,117,118,119,131,136,140,141,142,146,147,149,151,153,154,155,156,158,159,160,161,164 +0394_00177 29,48,54,69,72,82,89,90,99,102,104,106,108,109,112,114,115,116,118,123,124,126,128,129,130,131,132,136,138,139,140,146,147,148,149,152,153,154,155,157,159,160,164 +0394_00178 26,50,66,74,76,93,99,105,108,112,113,115,116,118,123,126,127,128,129,132,136,140,141,143,145,146,147,149,150,152,154,157,159,160,162,163,164,165 +0394_00179 29,48,54,69,72,82,89,90,99,102,104,106,108,109,112,114,115,116,118,123,124,126,128,129,130,131,132,136,138,139,140,146,147,148,149,152,153,154,155,157,159,160,164 +0394_00180 29,48,54,69,72,82,89,90,99,102,104,106,108,109,112,114,115,116,118,123,124,126,128,129,130,131,132,136,138,139,140,146,147,148,149,152,153,154,155,157,159,160,164 +0394_00181 29,48,54,69,72,82,89,90,99,102,104,106,108,109,112,114,115,116,118,123,124,126,128,129,130,131,132,136,138,139,140,146,147,148,149,152,153,154,155,157,159,160,164 +0394_00182 29,48,54,69,72,82,89,90,99,102,104,106,108,109,112,114,115,116,118,123,124,126,128,129,130,131,132,136,138,139,140,146,147,148,149,152,153,154,155,157,159,160,164 +0394_00183 29,48,54,69,72,82,89,90,99,102,104,106,108,109,112,114,115,116,118,123,124,126,128,129,130,131,132,136,138,139,140,146,147,148,149,152,153,154,155,157,159,160,164 diff --git a/processed_data/0394/0394_fingerprints_maccs_isomeric_success.tsv b/processed_data/0394/0394_fingerprints_maccs_isomeric_success.tsv new file mode 100644 index 000000000..efe2354d0 --- /dev/null +++ b/processed_data/0394/0394_fingerprints_maccs_isomeric_success.tsv @@ -0,0 +1,184 @@ +id bits.on +0394_00001 74,85,86,93,122,141,148,149,158,160,161 +0394_00002 74,84,149,151,156,158,160,161 +0394_00003 82,84,100,104,111,114,115,147,151,153,155,158,160,161 +0394_00004 30,49,74,82,85,86,93,95,100,104,109,111,112,115,116,122,132,138,139,141,147,148,149,153,155,157,158,160,161,164 +0394_00005 29,38,43,48,54,57,62,65,69,72,75,77,79,80,83,84,85,89,90,91,92,95,96,97,102,106,109,110,112,117,120,121,122,124,126,127,130,131,132,133,135,137,139,140,142,143,144,146,148,150,151,152,153,155,156,157,158,159,161,162,164,165 +0394_00006 30,49,74,85,86,89,93,95,100,104,108,112,115,122,123,132,139,141,146,148,149,152,153,154,155,157,158,159,160,161,164 +0394_00007 81,86,88,90,91,93,104,109,114,115,116,118,126,128,129,132,147,149,153,155,157,160,164 +0394_00008 53,54,57,72,82,89,90,91,96,98,99,104,109,118,123,126,127,128,129,131,132,136,137,138,139,140,143,146,147,150,152,153,154,155,157,159,163,164,165 +0394_00009 53,54,57,72,82,89,90,91,96,98,99,104,108,109,123,126,127,128,129,131,132,136,137,139,140,143,146,147,150,152,153,154,155,157,159,160,163,164,165 +0394_00010 53,54,57,72,82,89,90,91,93,98,104,109,113,118,123,126,127,128,131,132,137,138,139,140,143,144,145,146,147,150,152,153,155,157,159,160,162,163,164,165 +0394_00011 29,30,48,49,69,74,85,86,90,91,93,95,100,102,106,109,111,112,115,116,122,124,126,130,132,138,139,140,141,146,147,148,149,153,155,157,158,159,160,161,164 +0394_00012 29,30,48,49,54,72,74,82,85,86,89,90,93,95,100,102,104,106,109,111,112,115,116,122,124,126,128,130,131,132,138,139,140,141,146,147,148,149,152,153,155,157,158,159,160,161,164 +0394_00013 82,88,90,91,108,114,115,116,118,128,129,147,149,153,155,160 +0394_00014 86,88,114,115,116,118,128,129,138,147,149,153,155,160 +0394_00015 54,84,90,91,95,104,108,111,114,115,116,118,123,129,131,139,147,151,154,155,156,157,158,159,160,161,164 +0394_00016 30,49,74,85,86,93,100,108,111,112,115,116,118,122,123,132,141,147,148,149,153,154,155,157,158,159,160,161,164 +0394_00017 30,49,74,85,86,93,95,100,108,109,111,112,115,116,122,123,126,132,138,141,147,148,149,153,154,155,157,158,159,160,161,164 +0394_00018 39,40,48,51,53,55,58,60,61,67,69,73,82,84,88,90,97,100,102,104,106,111,112,124,130,131,132,136,138,139,146,147,148,151,153,155,158,159,161,164 +0394_00019 53,54,82,86,90,91,95,97,100,104,111,123,129,131,132,136,138,139,140,146,147,151,153,154,155,157,158,159,161,164 +0394_00020 53,54,82,89,90,92,95,104,108,109,110,111,117,123,131,136,139,140,146,151,153,154,155,156,157,158,159,160,161,164 +0394_00021 53,54,90,93,95,97,104,111,116,123,131,132,136,139,140,146,151,154,155,156,157,158,159,160,161,164 +0394_00022 54,84,90,91,95,104,111,123,131,132,136,139,140,146,147,151,154,155,156,157,158,159,161,164 +0394_00023 54,84,89,90,95,104,109,111,116,123,126,131,136,139,140,146,151,153,154,155,156,157,158,159,160,161,164 +0394_00024 25,43,75,77,78,79,83,85,86,90,91,92,93,95,96,97,100,104,106,110,111,115,117,119,120,121,122,127,131,132,133,137,142,143,148,150,151,153,154,156,158,160,161,164,165 +0394_00025 53,82,84,90,97,100,104,111,123,131,132,139,147,151,153,154,155,157,158,159,161,164 +0394_00026 54,82,86,93,95,100,104,115,123,131,132,139,151,153,154,155,157,158,159,160,161,164 +0394_00027 54,84,95,123,131,139,151,154,156,157,158,159,160,161,164 +0394_00028 19,53,54,83,90,91,95,96,97,98,104,105,111,121,127,128,129,131,132,137,139,143,151,152,156,157,158,159,161,163,164,165 +0394_00029 34,50,54,76,84,90,91,95,99,114,115,123,131,139,147,151,154,155,156,157,158,159,160,161,164 +0394_00030 82,84,90,91,100,118,123,129,131,139,147,151,153,154,155,157,158,159,161,163,164,165 +0394_00031 37,38,43,53,54,66,74,77,79,80,84,85,90,92,93,95,97,104,106,110,111,112,117,122,123,131,132,136,139,140,141,142,146,148,149,151,154,155,156,157,158,159,160,161,164 +0394_00032 81,88,90,104,108,109,114,115,118,123,126,128,129,132,147,149,153,154,155,157,159,160,164 +0394_00033 81,88,104,108,109,114,115,116,118,123,126,128,129,132,147,149,153,154,155,157,159,160,164 +0394_00034 30,49,74,85,86,89,93,95,100,108,112,115,122,123,126,132,136,140,141,146,148,149,152,153,154,155,157,158,159,160,161,164 +0394_00035 39,40,48,53,54,55,57,58,60,61,67,69,72,73,82,88,89,90,91,93,98,102,106,109,112,113,123,124,126,127,130,131,132,136,137,138,139,140,143,145,146,148,150,152,153,155,157,159,160,162,163,164,165 +0394_00036 83,89,90,92,93,96,104,108,110,111,116,117,121,126,127,132,137,143,147,151,154,156,157,158,159,160,161,164,165 +0394_00037 54,84,90,91,95,97,104,108,109,111,116,123,126,131,132,136,139,140,146,147,151,153,154,155,156,157,158,159,160,161,164 +0394_00038 54,90,91,93,95,104,108,111,116,123,131,132,136,139,140,146,147,151,154,155,156,157,158,159,160,161,164 +0394_00039 29,38,43,48,57,62,65,69,72,75,77,79,80,82,83,84,85,89,91,92,95,96,97,98,102,105,106,109,110,112,117,120,121,122,124,126,127,130,131,132,133,135,137,139,140,142,143,146,148,150,151,152,153,155,156,157,158,159,161,162,163,164,165 +0394_00040 29,38,43,48,53,57,62,65,69,72,75,77,79,80,82,83,84,85,89,90,92,95,96,97,98,102,105,106,109,110,112,117,120,121,122,124,126,127,130,131,132,133,135,137,139,140,142,143,146,148,150,151,152,153,155,156,157,158,159,161,162,163,164,165 +0394_00041 29,37,38,43,48,57,62,65,69,72,75,77,79,80,83,84,85,89,90,92,96,97,98,102,104,105,106,109,110,111,112,113,117,120,121,122,124,126,127,128,129,130,131,132,133,135,136,137,139,140,142,143,146,148,150,151,152,153,154,155,156,157,158,159,161,162,163,164,165 +0394_00042 29,38,43,48,54,57,62,65,69,72,75,77,79,80,83,84,85,89,90,91,92,95,96,97,98,102,105,106,109,110,112,117,120,121,122,124,126,127,130,131,132,133,135,137,139,140,142,143,146,148,150,151,152,153,155,156,157,158,159,161,162,163,164,165 +0394_00043 25,29,38,43,48,57,62,65,69,72,75,77,79,80,83,84,85,89,90,92,95,96,97,98,102,104,105,106,109,110,111,112,113,117,120,121,122,124,126,127,128,129,130,131,132,133,135,136,137,139,140,142,143,146,148,150,151,152,153,154,155,156,157,158,159,161,162,163,164,165 +0394_00044 24,63,70,71,94,102,108,109,111,114,115,116,118,119,124,126,129,130,132,147,153,155,157,159,160,161,164 +0394_00045 54,66,74,93,95,112,123,131,139,141,149,151,154,156,157,158,159,160,161,164 +0394_00046 82,84,90,91,100,104,111,118,123,129,131,132,139,147,151,153,154,155,157,158,159,161,164 +0394_00047 54,74,84,95,123,131,139,149,151,154,156,157,158,159,160,161,164 +0394_00048 54,84,90,91,95,104,111,114,115,123,131,139,147,151,154,155,156,157,158,159,160,161,164 +0394_00049 74,81,88,141,149,160 +0394_00050 82,88,90,91,104,108,114,115,116,118,128,129,147,153,155,160 +0394_00051 86,88,108,114,115,118,128,129,138,147,149,153,155,160 +0394_00052 37,38,43,65,77,80,84,97,98,106,110,113,117,120,121,127,131,133,135,137,142,143,151,154,156,158,161,162,163,164,165 +0394_00053 25,38,43,53,65,75,77,79,80,82,83,84,85,89,90,91,92,95,96,97,98,100,105,106,109,110,111,113,117,120,121,122,127,129,131,133,135,137,138,139,142,143,146,147,148,151,153,154,155,156,157,158,159,161,162,163,164,165 +0394_00054 54,84,86,88,90,91,93,95,104,111,115,116,123,131,139,147,151,153,154,155,156,157,158,159,160,161,164 +0394_00055 54,74,79,84,90,91,92,95,104,110,111,115,117,123,131,132,136,139,140,142,146,147,149,151,154,155,156,157,158,159,160,161,164 +0394_00056 54,79,84,90,91,92,95,104,110,111,114,115,117,123,131,132,136,139,140,142,146,147,149,151,154,155,156,157,158,159,160,161,164 +0394_00057 19,53,54,72,75,83,85,89,90,91,92,93,95,96,97,98,104,105,108,110,111,112,116,117,121,122,127,131,132,137,139,140,143,146,147,148,150,152,156,157,158,159,160,161,163,164,165 +0394_00058 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21,36,50,74,76,81,83,88,89,96,99,120,123,126,136,137,138,140,141,146,147,149,152,153,154,157,159,160,164,165 +0394_00067 53,54,72,89,113,123,125,126,127,131,136,139,140,143,144,145,146,150,152,154,157,159,162,163,164,165 +0394_00068 81,88,90,91,104,108,114,115,116,118,129,147,149,155,160 +0394_00069 82,88,90,91,104,108,114,115,116,118,128,129,147,153,155,160 +0394_00070 54,74,84,90,95,104,111,115,123,131,139,149,151,154,155,156,157,158,159,160,161,164 +0394_00071 54,84,90,91,95,114,115,123,131,139,149,151,154,155,156,157,158,159,160,161,164 +0394_00072 23,54,66,74,90,95,104,106,110,111,112,115,117,123,126,131,136,139,140,141,146,149,151,152,154,155,156,157,158,159,160,161,164 +0394_00073 30,49,74,85,86,89,93,95,100,108,112,114,115,122,123,126,128,132,136,140,141,146,147,148,149,152,153,154,155,157,158,159,160,161,164 +0394_00074 30,49,74,85,86,89,93,95,100,108,112,115,122,123,126,132,136,140,141,146,148,149,152,153,154,155,157,158,159,160,161,164 +0394_00075 25,43,54,77,78,79,84,86,88,90,91,92,93,95,100,104,106,110,111,115,116,117,118,119,123,131,136,138,139,142,146,147,151,153,154,155,156,157,158,159,160,161,164 +0394_00076 81,88,93,108,109,114,115,116,118,123,126,128,129,132,141,147,149,153,154,155,157,159,160,164 +0394_00077 72,82,86,91,104,109,118,126,128,129,131,132,138,139,140,146,147,153,155,157,159,164 +0394_00078 50,65,74,76,79,83,85,90,91,92,95,96,98,99,100,105,110,111,117,118,120,121,122,127,128,136,137,142,143,144,145,147,148,149,151,153,154,156,158,159,160,161,162,163,164,165 +0394_00079 53,54,57,66,72,74,82,89,90,91,98,104,105,108,109,112,115,116,120,123,126,127,129,131,132,137,139,140,141,143,145,146,149,150,152,153,155,157,159,160,163,164,165 +0394_00080 53,54,57,66,72,74,82,89,90,91,98,104,105,108,109,112,115,116,120,123,126,127,129,131,132,137,139,140,141,143,145,146,147,149,150,152,153,155,157,159,160,163,164,165 +0394_00081 53,54,57,66,72,74,82,89,90,91,98,104,105,109,112,116,120,123,126,127,131,132,137,139,140,141,143,145,146,149,150,152,153,155,157,159,160,163,164,165 +0394_00082 34,50,53,54,57,66,72,76,82,89,90,91,98,99,104,109,112,115,116,123,126,127,128,129,131,132,137,138,139,140,143,145,146,147,150,152,153,155,157,159,160,163,164,165 +0394_00083 53,54,57,66,72,74,82,89,90,91,98,105,108,109,112,116,120,123,126,127,129,131,132,137,138,139,140,143,145,146,147,149,150,152,153,155,157,159,160,163,164,165 +0394_00084 34,53,54,57,66,72,74,82,83,89,90,91,96,98,99,108,109,112,116,120,123,126,127,128,129,131,132,137,138,139,140,143,146,147,149,150,152,153,155,157,159,160,163,164,165 +0394_00085 22,53,54,57,66,72,74,82,89,90,91,96,98,104,105,108,109,112,115,116,123,126,127,129,131,132,137,139,140,141,143,145,146,149,150,152,153,155,157,159,160,163,164,165 +0394_00086 53,54,57,66,72,74,82,89,90,91,96,98,104,105,108,109,112,115,123,126,127,131,132,137,139,140,141,143,145,146,149,150,152,153,155,157,159,160,163,164,165 +0394_00087 30,49,74,85,86,89,93,95,100,108,112,114,115,122,123,126,132,136,140,141,146,148,149,152,153,154,155,157,158,159,160,161,164 +0394_00088 39,40,48,51,53,55,58,60,61,67,69,73,82,88,90,91,92,97,99,100,102,104,106,108,110,111,112,114,115,116,117,118,124,128,129,130,131,132,136,138,139,140,146,147,148,151,152,153,154,155,156,157,158,159,160,161,164 +0394_00089 39,40,48,51,53,55,58,60,61,67,69,73,82,88,90,91,92,97,99,100,102,104,106,108,110,111,112,114,115,116,117,118,124,128,129,130,131,132,136,138,139,140,146,147,148,151,152,153,154,155,156,157,158,159,160,161,164 +0394_00090 50,57,62,66,74,76,89,93,98,99,105,108,109,112,113,116,120,125,126,127,128,137,139,140,141,143,144,145,146,149,150,152,153,155,157,159,160,162,163,164,165 +0394_00091 39,40,48,51,53,54,55,58,60,61,66,67,69,72,73,82,88,90,91,92,96,97,100,102,104,105,106,108,110,111,112,115,116,117,118,124,127,128,129,130,131,132,136,138,139,140,141,143,145,146,147,148,149,150,151,152,153,154,155,156,157,158,159,160,161,163,164,165 +0394_00092 39,40,48,51,53,55,58,60,61,66,67,69,73,82,88,90,91,92,96,97,100,102,104,105,106,108,110,111,112,115,116,117,118,124,127,128,129,130,131,132,136,138,139,140,141,143,145,146,147,148,149,150,151,152,153,154,155,156,157,158,159,160,161,163,164,165 +0394_00093 50,53,54,57,66,72,74,76,82,83,89,90,91,96,98,99,104,108,109,112,115,116,120,123,126,127,128,129,131,132,137,138,139,140,141,143,145,146,147,149,150,152,153,154,155,157,159,160,163,164,165 +0394_00094 50,53,54,57,66,72,74,76,82,83,89,90,91,96,98,99,104,108,109,112,115,120,123,126,127,128,131,132,137,138,139,140,141,143,145,146,149,150,152,153,155,157,159,160,163,164,165 +0394_00095 50,53,54,57,72,74,76,82,89,90,91,98,99,108,109,115,116,118,120,123,126,127,128,129,131,132,137,138,139,140,141,143,145,146,147,149,150,152,153,155,157,159,160,163,164,165 +0394_00096 53,54,82,84,89,90,92,95,97,100,104,110,111,113,115,116,117,125,127,128,129,131,132,139,142,143,144,145,146,147,150,151,152,153,154,155,156,157,158,159,160,161,162,163,164,165 +0394_00097 29,48,69,72,82,84,89,90,91,95,99,100,102,104,106,108,109,111,112,114,118,123,124,126,128,129,130,131,132,136,138,139,140,146,147,148,151,152,153,154,155,157,158,159,160,161,164 +0394_00098 29,48,69,72,82,84,89,90,91,95,99,100,102,104,106,108,109,111,112,114,118,123,124,126,128,129,130,131,132,136,138,139,140,146,147,148,151,152,153,154,155,157,158,159,160,161,164 +0394_00099 34,53,65,80,83,90,91,96,99,104,105,108,111,116,118,120,121,123,128,129,131,132,136,137,139,140,141,142,144,146,147,149,150,151,154,155,156,157,159,160,161,162,164,165 +0394_00100 34,50,53,54,57,66,72,74,76,82,89,90,91,98,99,108,109,112,115,116,118,120,123,126,127,128,129,131,132,137,138,139,140,141,143,145,146,147,149,150,152,153,155,157,159,160,163,164,165 +0394_00101 53,54,57,72,82,89,90,91,98,108,109,114,115,116,118,123,126,127,128,129,131,132,137,138,139,140,143,146,147,150,152,153,154,155,157,159,160,163,164,165 +0394_00102 29,48,69,72,82,84,89,90,91,95,99,100,102,104,106,108,109,111,112,114,115,116,118,123,124,126,128,129,130,131,132,136,138,139,140,146,147,148,151,152,153,154,155,157,158,159,160,161,164 +0394_00103 29,48,69,72,82,84,89,90,91,95,99,100,102,104,106,108,109,111,112,114,115,116,118,123,124,126,128,129,130,131,132,136,138,139,140,146,147,148,151,152,153,154,155,157,158,159,160,161,164 +0394_00104 72,75,85,86,93,98,100,105,111,113,115,116,121,122,126,127,129,137,138,141,143,144,145,147,148,149,150,152,153,157,158,159,160,161,162,163,164,165 +0394_00105 57,62,74,75,83,85,86,92,93,95,96,100,108,110,112,113,115,116,117,120,121,122,127,132,137,139,141,143,148,149,150,152,153,156,157,158,159,160,161,162,163,164,165 +0394_00106 74,93,97,109,115,123,126,133,135,141,144,149,150,151,153,154,155,156,157,158,159,160,161,162,163,164,165 +0394_00107 65,72,83,85,95,96,97,100,101,105,108,111,116,118,121,122,137,139,141,144,147,148,149,150,152,153,154,156,157,158,159,160,161,162,164,165 +0394_00108 90,91,99,104,108,114,118,123,129,131,132,139,140,146,147,152,154,155,157,159,160,164 +0394_00109 50,66,74,76,90,91,99,104,105,108,112,115,116,118,123,127,128,129,131,132,136,139,140,141,143,145,146,147,149,150,152,154,157,159,160,163,164,165 +0394_00110 90,91,96,99,104,108,114,115,116,118,123,127,128,129,132,136,139,140,143,146,147,150,152,154,155,157,159,160,164,165 +0394_00111 50,76,90,91,96,99,104,108,114,115,116,118,123,127,128,129,131,132,136,139,140,143,146,147,150,152,154,155,157,159,160,164,165 +0394_00112 54,72,90,99,104,108,114,123,128,129,131,132,139,140,146,147,152,154,155,157,159,160,164 +0394_00113 54,72,90,99,104,108,114,123,128,129,131,132,139,140,146,147,152,154,155,157,159,160,164 +0394_00114 26,50,53,66,76,89,90,91,96,99,104,105,108,112,115,116,118,123,127,128,129,131,132,136,139,140,143,145,146,147,149,150,152,154,155,157,159,160,163,164,165 +0394_00115 53,54,57,66,72,82,89,90,91,98,104,108,109,112,115,116,123,126,127,128,129,131,132,137,138,139,140,143,145,146,147,149,150,152,153,155,157,159,160,163,164,165 +0394_00116 53,54,57,66,72,82,89,90,91,98,104,108,109,112,115,116,123,126,127,128,129,131,132,137,138,139,140,143,145,146,147,149,150,152,153,155,157,159,160,163,164,165 +0394_00117 53,54,57,66,72,74,82,89,90,91,98,104,108,109,112,115,116,123,126,127,129,131,132,137,139,140,141,143,145,146,147,149,150,152,153,155,157,159,160,163,164,165 +0394_00118 53,54,57,66,72,74,82,89,90,91,98,104,108,109,112,116,118,123,126,127,129,131,132,137,138,139,140,143,145,146,147,149,150,152,153,155,157,159,160,163,164,165 +0394_00119 19,66,72,90,91,93,96,104,105,108,112,115,116,118,123,126,127,128,129,132,136,139,140,141,143,145,146,147,149,152,154,157,159,160,163,164,165 +0394_00120 29,48,54,69,72,84,89,90,95,102,104,106,108,109,111,112,114,115,116,118,123,124,126,128,129,130,131,132,136,138,139,140,146,147,148,151,152,153,154,155,156,157,158,159,160,161,164 +0394_00121 26,50,57,66,76,89,91,98,99,104,105,108,112,114,115,116,123,126,127,128,129,131,132,136,137,139,140,141,143,145,146,147,149,150,152,154,155,157,159,160,163,164,165 +0394_00122 34,72,76,89,93,99,108,118,123,126,128,129,136,140,141,146,147,149,152,154,155,157,159,160,164 +0394_00123 29,30,48,49,72,74,85,86,89,90,91,93,95,99,100,102,104,106,108,109,111,112,114,115,116,118,122,123,124,126,128,129,130,132,136,138,139,140,141,146,147,148,149,152,153,154,155,157,158,159,160,161,164 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29,48,54,69,72,82,89,90,102,104,106,108,109,112,114,115,116,118,123,124,126,128,129,130,131,132,136,138,139,140,146,147,148,152,153,154,155,157,159,160,164 +0394_00130 13,24,25,29,38,43,48,53,54,65,69,71,72,75,77,79,80,84,89,90,91,92,94,95,97,98,102,104,105,106,109,110,112,113,117,120,121,122,124,126,127,130,131,132,133,135,136,137,139,140,142,143,144,145,146,148,150,151,152,153,154,155,156,157,158,159,161,162,163,164,165 +0394_00131 19,34,50,54,57,66,72,76,82,83,89,90,91,96,99,104,105,108,109,112,116,123,127,128,129,131,132,136,137,139,140,143,146,147,150,152,153,154,155,157,159,160,164,165 +0394_00132 34,50,57,66,72,76,83,90,96,98,99,101,104,105,108,112,115,116,118,120,123,127,128,129,132,136,137,139,140,143,146,147,150,152,154,157,159,160,163,164,165 +0394_00133 26,34,50,57,66,69,72,76,83,90,91,96,99,101,102,105,112,115,116,123,124,126,127,128,129,131,132,137,139,140,143,146,147,150,152,154,157,159,160,163,164,165 +0394_00134 26,50,53,57,66,74,76,83,89,91,96,99,101,104,105,109,112,116,120,123,127,128,129,131,132,137,139,140,143,145,146,149,150,152,153,154,157,159,160,163,164,165 +0394_00135 16,22,26,50,57,66,72,76,83,89,91,96,99,105,108,112,115,116,120,123,127,128,129,132,137,139,140,141,143,146,147,149,150,152,154,157,159,160,164,165 +0394_00136 19,26,50,57,66,76,83,89,90,91,96,99,104,105,108,112,115,116,123,127,128,131,132,136,137,139,140,141,143,146,147,149,150,152,154,157,159,160,164,165 +0394_00137 82,84,90,91,100,104,111,118,123,128,129,131,132,139,147,151,153,154,155,157,158,159,161,164 +0394_00138 53,57,89,90,91,98,99,104,108,114,115,116,118,123,127,129,131,132,137,139,140,143,146,147,150,152,154,155,157,159,160,163,164,165 +0394_00139 53,89,90,91,96,99,104,108,114,115,116,118,123,127,128,129,131,132,136,139,140,143,146,147,150,152,154,155,157,159,160,164,165 +0394_00140 15,43,90,91,99,104,106,112,118,123,128,129,131,132,139,140,146,147,152,154,155,157,159,164 +0394_00141 34,50,53,66,74,76,89,90,91,96,99,104,108,112,115,116,127,128,129,131,132,136,139,140,141,143,145,146,147,149,150,152,154,155,157,159,160,162,163,164,165 +0394_00142 54,81,84,88,90,91,95,99,104,108,111,114,115,116,118,123,128,129,131,132,136,139,140,146,147,151,152,153,154,155,156,157,158,159,160,161,164 +0394_00143 50,53,54,57,66,72,74,76,82,89,90,91,98,99,104,108,109,112,115,116,118,123,126,127,128,129,131,132,137,139,140,141,143,146,147,149,150,152,153,154,155,157,159,160,163,164,165 +0394_00144 78,98,99,100,111,118,119,121,129,137,147,153,156,158,160,161,163,165 +0394_00145 54,90,91,92,95,104,108,110,111,113,114,115,116,117,118,123,127,128,129,131,132,136,139,140,143,146,147,151,152,154,155,156,157,158,159,160,161,162,163,164,165 +0394_00146 30,49,74,85,86,89,93,95,99,100,108,112,114,115,116,118,122,123,126,128,129,132,136,140,141,146,147,148,149,152,153,154,155,157,158,159,160,161,164 +0394_00147 30,49,74,85,86,92,93,97,99,108,110,111,112,114,115,116,117,118,122,123,126,128,129,132,136,140,141,146,147,148,149,154,155,156,157,158,159,160,161,164 +0394_00148 54,82,90,91,92,95,100,104,108,110,111,114,115,116,117,118,123,128,129,131,132,136,139,146,147,151,153,154,155,156,157,158,159,160,161,164 +0394_00149 54,57,66,72,89,90,91,98,104,108,112,114,115,116,120,123,126,127,131,132,136,137,139,140,141,143,146,149,150,152,154,155,157,159,160,163,164,165 +0394_00150 50,53,54,57,66,72,74,76,82,89,90,91,96,98,99,104,105,108,109,112,115,116,118,120,123,126,127,128,129,131,132,137,138,139,140,141,143,145,146,147,149,150,152,153,155,157,159,160,163,164,165 +0394_00151 50,53,54,57,66,72,74,76,82,89,90,91,96,98,99,104,105,108,109,112,115,116,118,120,123,126,127,128,129,131,132,137,138,139,140,141,143,145,146,147,149,150,152,153,155,157,159,160,163,164,165 +0394_00152 57,72,74,75,79,83,85,89,91,92,93,95,96,97,100,105,108,110,111,114,115,116,117,118,120,121,122,123,127,129,132,136,137,140,141,142,143,146,147,148,149,150,151,152,153,154,155,156,157,158,159,160,161,162,163,164,165 +0394_00153 26,50,53,54,57,66,72,76,82,83,89,90,91,92,96,98,99,100,101,104,105,108,109,110,111,112,115,116,117,118,120,121,123,126,127,128,129,131,132,137,138,139,140,141,143,145,146,147,149,150,151,152,153,155,156,157,158,159,160,161,163,164,165 +0394_00154 26,50,53,54,57,66,72,76,82,83,85,89,90,91,96,98,99,100,101,105,108,109,111,112,115,116,118,120,121,122,123,126,127,128,129,131,132,137,138,139,140,141,143,145,146,147,148,149,150,152,153,155,156,157,158,159,160,161,163,164,165 +0394_00155 16,22,50,53,54,57,66,72,74,76,82,89,90,91,96,98,99,104,105,108,109,112,115,116,118,120,123,126,127,128,129,131,132,137,139,140,141,143,145,146,147,149,150,152,153,155,157,159,160,163,164,165 +0394_00156 53,54,57,66,72,82,83,89,90,91,93,96,98,101,105,108,109,112,115,116,118,120,123,126,127,128,129,131,132,137,138,139,140,141,143,145,146,147,149,150,152,153,154,155,157,159,160,163,164,165 +0394_00157 53,54,57,72,82,89,90,91,98,108,109,114,115,116,118,120,123,126,127,128,129,131,132,137,138,139,140,141,143,145,146,147,149,150,152,153,154,155,157,159,160,163,164,165 +0394_00158 16,22,50,57,66,72,74,76,89,99,108,112,115,116,118,123,127,137,139,141,143,146,147,149,150,152,154,157,159,160,163,164,165 +0394_00159 53,54,66,72,89,90,91,104,108,109,112,114,115,116,118,123,126,128,129,131,132,136,139,140,146,147,152,153,154,155,157,159,160,164 +0394_00160 53,66,72,89,91,104,108,109,112,114,115,116,118,123,126,128,129,131,132,136,139,140,146,147,152,153,154,155,157,159,160,164 +0394_00161 19,26,50,57,66,72,74,76,83,89,96,99,101,105,108,112,115,116,118,123,127,136,137,139,140,141,143,145,146,147,149,150,152,154,157,159,160,163,164,165 +0394_00162 11,50,53,66,74,76,89,96,99,101,105,108,112,113,115,116,123,126,127,128,129,131,132,136,139,140,141,143,144,145,146,149,150,152,154,157,159,160,162,163,164,165 +0394_00163 50,53,54,57,66,72,74,76,89,90,91,96,98,99,104,105,108,109,112,115,116,118,120,123,126,127,128,129,131,132,137,138,139,140,141,143,145,146,147,149,150,152,153,155,157,159,160,163,164,165 +0394_00164 26,50,66,74,76,84,99,105,108,109,112,115,116,118,123,125,126,127,128,129,132,133,135,136,140,141,143,145,146,147,149,150,151,152,153,154,155,156,157,158,159,160,161,162,163,164,165 +0394_00165 26,50,66,72,74,76,90,91,99,104,105,108,112,113,115,116,118,123,126,127,128,129,131,132,136,139,140,141,143,145,146,147,149,150,152,154,157,159,160,162,163,164,165 +0394_00166 26,50,66,72,74,76,90,91,99,104,105,108,112,113,115,116,118,123,126,127,128,129,131,132,136,139,140,141,143,145,146,147,149,150,152,154,157,159,160,162,163,164,165 +0394_00167 34,50,66,72,74,76,90,91,96,99,104,105,108,112,113,115,116,118,123,126,127,128,129,131,132,136,139,140,141,143,145,146,147,149,150,152,154,157,159,160,162,163,164,165 +0394_00168 50,53,54,57,66,72,74,76,89,91,96,98,99,105,108,112,114,115,116,118,123,126,127,128,129,131,132,136,137,139,140,141,143,145,146,147,149,150,152,154,155,157,159,160,163,164,165 +0394_00169 26,50,66,74,76,90,91,99,105,108,112,115,116,118,123,126,127,128,129,132,136,139,140,141,143,145,146,147,149,150,152,154,157,159,160,162,163,164,165 +0394_00170 26,50,66,74,76,90,91,99,105,108,112,115,116,118,123,126,127,128,129,132,136,139,140,141,143,145,146,147,149,150,152,154,157,159,160,162,163,164,165 +0394_00171 50,53,62,74,76,89,91,99,108,113,115,116,118,125,127,131,132,139,140,141,143,144,145,146,147,149,150,152,154,155,157,159,160,162,163,164,165 +0394_00172 26,50,66,76,90,96,99,104,105,108,112,115,116,118,127,128,129,132,139,141,143,145,147,149,150,152,154,157,159,160,163,164,165 +0394_00173 26,50,66,76,90,91,96,99,105,108,112,115,116,118,127,128,129,132,139,141,143,145,147,149,150,152,154,157,159,160,163,164,165 +0394_00174 66,96,105,108,112,115,116,118,127,128,129,132,136,141,143,145,147,149,150,152,154,159,160,163,164,165 +0394_00175 29,48,54,69,72,74,82,89,90,99,102,104,106,108,109,112,114,115,116,118,123,124,126,128,129,130,131,132,136,138,139,140,141,146,147,148,149,152,153,154,155,157,159,160,164 +0394_00176 25,43,54,74,77,78,79,84,90,91,92,95,100,104,106,108,110,111,115,117,118,119,131,136,140,141,142,146,147,149,151,153,154,155,156,158,159,160,161,164 +0394_00177 29,48,54,69,72,82,89,90,99,102,104,106,108,109,112,114,115,116,118,123,124,126,128,129,130,131,132,136,138,139,140,146,147,148,149,152,153,154,155,157,159,160,164 +0394_00178 26,50,66,74,76,93,99,105,108,112,113,115,116,118,123,126,127,128,129,132,136,140,141,143,145,146,147,149,150,152,154,157,159,160,162,163,164,165 +0394_00179 29,48,54,69,72,82,89,90,99,102,104,106,108,109,112,114,115,116,118,123,124,126,128,129,130,131,132,136,138,139,140,146,147,148,149,152,153,154,155,157,159,160,164 +0394_00180 29,48,54,69,72,82,89,90,99,102,104,106,108,109,112,114,115,116,118,123,124,126,128,129,130,131,132,136,138,139,140,146,147,148,149,152,153,154,155,157,159,160,164 +0394_00181 29,48,54,69,72,82,89,90,99,102,104,106,108,109,112,114,115,116,118,123,124,126,128,129,130,131,132,136,138,139,140,146,147,148,149,152,153,154,155,157,159,160,164 +0394_00182 29,48,54,69,72,82,89,90,99,102,104,106,108,109,112,114,115,116,118,123,124,126,128,129,130,131,132,136,138,139,140,146,147,148,149,152,153,154,155,157,159,160,164 +0394_00183 29,48,54,69,72,82,89,90,99,102,104,106,108,109,112,114,115,116,118,123,124,126,128,129,130,131,132,136,138,139,140,146,147,148,149,152,153,154,155,157,159,160,164 diff --git a/processed_data/0394/0394_fingerprints_pubchem_canonical_success.tsv b/processed_data/0394/0394_fingerprints_pubchem_canonical_success.tsv new file mode 100644 index 000000000..aaf666461 --- /dev/null +++ b/processed_data/0394/0394_fingerprints_pubchem_canonical_success.tsv @@ -0,0 +1,184 @@ +id bits.on +0394_00001 10,15,284,286,366,375,391,392,541 +0394_00002 10,15,284,285,286,300,333,339,341,345,346,352,366,375,394,529,644 +0394_00003 10,11,12,13,14,15,16,17,18,284,285,286,300,333,345,346,352,366,375,391,392,394,529,541,593,594,614,644,657 +0394_00004 10,11,15,19,284,285,286,287,309,345,346,347,352,353,366,367,375,391,392,407,541,567,572,660 +0394_00005 10,11,12,15,16,19,20,21,31,144,146,147,151,154,256,257,284,285,286,287,300,309,315,333,340,342,345,346,347,352,353,359,366,367,371,373,374,376,377,379,380,388,390,391,392,394,397,398,404,406,407,408,412,417,419,426,436,439,443,446,447,448,450,451,454,457,473,483,485,486,488,492,496,500,503,505,507,520,522,540,541,547,548,561,567,568,570,572,573,583,593,597,612,613,614,615,618,637,638,639,640,644,655,657,660,663,664,675,681,682,683,684,691,692,703 +0394_00006 10,11,15,19,20,284,285,286,287,309,333,340,342,345,346,347,352,353,366,367,375,381,391,392,407,421,441,444,453,536,541,567,572,580,582,593,614,618,638,640,643,660,683,686 +0394_00007 10,11,12,19,34,284,285,287,294,333,345,347,350,353,354,367,369,375,406,414,583,638,680,681,689,690,699 +0394_00008 10,11,12,13,19,20,21,22,144,145,179,182,284,285,287,309,333,334,336,340,342,345,347,348,353,367,368,381,406,407,417,421,433,435,441,442,444,447,453,491,517,525,536,557,564,568,572,580,583,600,611,615,618,638,640,641,642,661,662,663,664,679,680,681,682,685,689,690,691,693,694,695,697,699,701,702,705,707,709,710,711,713,861 +0394_00009 10,11,12,13,19,20,21,22,144,145,179,182,284,285,287,309,333,334,336,340,342,345,347,348,353,367,368,375,381,406,407,417,421,433,435,441,442,444,447,453,491,517,525,536,557,564,568,572,574,580,583,595,600,611,615,618,620,638,640,641,661,662,663,664,667,679,680,681,682,685,689,690,691,693,694,695,697,699,701,702,705,707,709,710,711,713,861 +0394_00010 10,11,12,13,19,20,21,22,179,180,182,186,256,284,285,287,309,333,334,340,342,345,347,348,353,356,357,367,368,371,372,375,381,382,383,385,406,407,417,431,435,442,447,471,477,491,499,517,521,525,542,543,545,549,553,557,564,565,566,568,571,572,574,575,579,583,585,590,595,596,600,604,605,607,609,611,615,618,619,620,621,627,631,633,635,638,640,641,642,652,656,661,662,663,664,665,667,669,678,679,680,681,682,689,690,691,697,699,700,701,709,710,711,715,736,762,778,799,825 +0394_00011 10,11,15,19,20,21,31,284,285,286,287,309,315,345,346,347,352,353,366,367,375,391,392,408,412,426,457,541,567,660 +0394_00012 10,11,12,15,19,20,21,31,284,285,286,287,309,315,333,340,342,345,346,347,352,353,366,367,375,391,392,407,408,412,426,457,541,567,568,572,618,640,660,664 +0394_00013 10,11,12,34,284,285,294,333,334,336,345,350,354,369,375,414,583,680,689,709,710,711 +0394_00014 10,11,12,19,20,21,34,35,284,285,287,294,309,333,345,350,353,354,369,381,407,413,421,441,444,453,508,536,580,587,618,638,659 +0394_00015 10,11,15,19,20,284,285,286,287,300,309,333,339,341,345,346,352,353,366,375,381,394,407,421,441,444,453,529,536,537,567,580,583,593,618,638,644,680,681,684,685,689,690,693,699,705 +0394_00016 10,11,15,19,20,284,285,286,287,333,345,346,352,353,366,375,381,391,392,421,441,444,453,536,541,580,593,614,638,683,686 +0394_00017 10,11,15,19,20,284,285,286,287,345,346,347,352,353,366,367,375,381,391,392,406,421,441,444,453,541,567,615,616,660 +0394_00018 10,15,19,20,34,284,285,286,294,300,309,345,346,350,352,354,366,369,394,409,415,458,459,460,466,529,644 +0394_00019 10,11,15,19,20,21,284,285,286,287,300,309,333,345,346,352,353,366,381,391,393,394,407,421,441,444,453,529,536,537,541,567,581,603,614,618,639,644,657,660 +0394_00020 10,11,15,19,20,21,284,285,286,287,300,309,333,339,341,345,346,347,352,353,366,367,375,381,391,393,394,407,421,440,441,444,452,453,529,536,537,541,567,572,582,603,618,640,643,644,646,647,657,660 +0394_00021 10,11,15,19,20,21,284,285,286,287,300,309,333,339,341,345,346,352,353,366,375,381,391,393,394,407,421,441,444,453,529,536,537,541,567,580,581,603,614,618,638,639,644,660,682,687,688 +0394_00022 10,11,15,19,20,21,284,285,286,287,300,309,333,339,341,345,346,352,353,366,381,394,407,421,441,444,453,529,536,537,567,580,583,593,618,638,644,681,683,685,686,691,694,695 +0394_00023 10,11,15,19,20,21,284,285,286,287,300,309,333,339,341,345,346,347,352,353,366,367,375,381,394,406,407,421,441,444,453,529,536,537,567,582,615,616,618,640,643,644 +0394_00024 10,11,15,16,19,144,146,147,284,285,286,287,300,345,346,352,353,366,375,376,391,392,393,394,419,421,440,444,451,452,489,520,537,541,561,570,597,603,612,637,644,648,655 +0394_00025 10,15,19,20,284,285,286,287,300,309,333,345,346,352,353,366,381,394,407,421,441,444,453,529,536,581,618,639,644 +0394_00026 10,15,19,20,284,285,286,287,300,309,345,346,352,353,366,375,381,391,393,394,407,421,441,444,453,529,537,541,567,603,660 +0394_00027 10,15,19,20,284,285,286,287,300,309,333,339,341,345,346,352,353,366,375,381,394,407,421,441,444,453,529,536,537,567,618,644 +0394_00028 10,11,15,19,20,144,146,147,179,181,182,284,285,286,287,300,309,333,339,340,341,342,345,346,347,352,353,366,367,391,393,394,407,529,541,567,572,583,593,614,618,638,639,644,657,660,680,681,682,684,689,690,691,699,702 +0394_00029 10,11,15,19,20,284,285,286,287,300,309,333,334,339,341,345,346,352,353,366,375,381,394,407,417,421,431,441,442,444,447,453,465,491,529,536,537,557,567,580,583,593,600,618,638,641,642,680,681,684,685,690,693 +0394_00030 10,11,12,15,19,20,179,180,284,285,286,287,300,309,333,334,336,345,346,352,353,366,381,394,407,421,441,444,453,529,536,580,583,593,618,638,644,680,681,684,685,689,690,693,699,700,705,709,710,711,777 +0394_00031 10,11,12,15,16,17,19,20,21,284,285,286,287,300,309,333,334,337,339,341,345,346,352,353,366,375,376,381,391,392,393,394,407,421,440,441,444,452,453,529,536,537,541,561,570,580,581,593,612,614,618,637,638,639,644,646,647,648,655,657,683,686,687,688 +0394_00032 10,11,12,19,20,34,284,285,287,294,333,345,347,350,353,354,367,369,375,381,406,414,421,441,444,453,536,580,583,615,638,680,681,690 +0394_00033 10,11,12,19,20,34,284,285,287,294,333,345,347,350,353,354,367,369,375,381,406,414,421,441,444,453,536,580,583,615,638,680,681,690 +0394_00034 10,11,12,15,19,20,21,284,285,286,287,333,340,342,345,346,347,352,353,366,367,375,381,391,392,406,421,441,444,453,536,541,567,580,582,593,614,615,616,638,640,643,660,683,686 +0394_00035 10,11,12,19,20,21,22,34,179,180,182,186,256,284,285,287,309,333,334,340,342,345,347,348,353,356,357,367,368,371,372,375,381,382,383,385,406,407,409,417,431,435,442,447,459,460,471,477,491,499,517,521,525,542,543,549,553,557,564,565,566,568,571,572,574,575,579,583,585,590,595,596,600,604,605,607,609,611,615,618,619,620,627,635,638,640,641,642,652,656,661,662,663,664,665,667,669,678,679,680,681,682,689,690,691,699,701,702,709,710,711,715,778 +0394_00036 10,11,15,19,20,144,146,147,284,285,286,287,300,333,345,346,347,352,353,366,367,375,391,393,394,406,421,440,444,452,529,536,541,560,580,593,614,638,644,646,647,657,683,686,687 +0394_00037 10,11,15,19,20,21,284,285,286,287,300,309,333,339,341,345,346,347,352,353,366,367,375,381,394,406,407,421,441,444,453,529,536,537,567,580,615,618,638,639,644,682,687 +0394_00038 10,11,15,19,20,21,284,285,286,287,300,309,333,339,341,345,346,352,353,366,375,381,391,393,394,407,421,441,444,453,529,536,537,541,567,580,583,593,603,614,618,638,644,660,681,683,685,686,691,694,695 +0394_00039 10,11,12,15,16,17,19,20,21,31,144,146,147,151,154,179,181,182,256,257,258,259,284,285,286,287,300,309,315,333,340,341,342,345,346,347,352,353,356,358,359,360,366,367,374,376,377,378,379,380,385,387,388,389,390,391,392,394,397,398,404,406,407,408,412,417,419,426,432,438,439,442,443,448,450,451,454,457,465,473,483,485,486,488,492,496,500,505,507,520,522,524,531,539,541,546,548,550,556,561,567,568,570,572,573,583,586,593,594,597,602,612,613,614,615,618,622,629,637,638,639,640,655,657,658,660,663,664,675,681,682,683,684,691,692,703 +0394_00040 10,11,12,15,16,17,19,20,21,31,144,146,147,151,154,179,181,182,256,257,258,259,284,285,286,287,300,309,315,333,340,341,342,345,346,347,352,353,356,358,359,360,366,367,374,376,377,378,379,380,385,387,388,389,390,391,392,394,397,398,404,406,407,408,412,417,419,426,432,438,439,442,443,448,450,451,454,457,465,473,483,485,486,488,492,496,500,505,507,520,522,524,531,539,541,546,548,550,556,561,567,568,570,572,573,583,586,593,594,597,602,612,613,614,615,618,622,629,637,638,639,640,655,657,658,660,663,664,675,681,682,683,684,691,692,703 +0394_00041 10,11,12,15,16,17,19,20,21,31,144,146,147,151,154,179,181,182,256,257,258,259,284,285,286,287,300,309,315,333,340,341,342,345,346,347,352,353,356,358,359,360,366,367,374,376,377,378,379,380,385,387,388,389,390,391,392,393,394,397,398,400,401,404,406,407,408,412,417,419,421,426,432,438,439,442,443,448,450,451,452,454,457,465,473,483,485,486,488,489,492,496,500,505,507,520,522,524,528,531,539,541,546,548,550,556,561,568,570,572,573,583,586,593,594,597,602,612,613,614,615,618,622,629,637,638,639,640,646,648,655,657,658,663,664,675,681,683,684,691,692,703 +0394_00042 10,11,12,15,16,17,19,20,21,31,144,146,147,151,154,179,181,182,256,257,258,259,284,285,286,287,300,309,315,333,340,341,342,345,346,347,352,353,356,358,359,360,366,367,374,376,377,378,379,380,385,387,388,389,390,391,392,394,397,398,404,406,407,408,412,417,419,426,432,438,439,442,443,448,450,451,454,457,465,473,483,485,486,488,492,496,500,505,507,520,522,524,531,539,541,546,548,550,556,561,567,568,570,572,573,583,586,593,594,597,602,612,613,614,615,618,622,629,637,638,639,640,655,657,658,660,663,664,675,681,682,683,684,691,692,703 +0394_00043 10,11,12,15,16,17,19,20,21,31,144,146,147,151,154,179,181,182,256,257,258,259,284,285,286,287,300,309,315,333,340,341,342,345,346,347,352,353,356,358,359,360,366,367,374,376,377,378,379,380,382,385,387,388,389,390,391,392,393,394,397,398,400,401,404,406,407,408,412,417,419,421,426,432,438,439,440,442,443,444,448,450,451,452,454,457,465,473,483,485,486,488,489,492,494,495,496,500,505,507,520,522,524,528,531,536,537,539,541,546,548,550,554,556,561,568,570,572,573,581,583,586,593,594,597,602,603,612,613,614,615,618,622,625,629,637,638,639,640,648,655,657,658,663,664,674,675,681,683,684,691,692,703 +0394_00044 10,11,15,19,20,284,285,287,302,333,345,347,353,367,375,402,424,456,583,638,681 +0394_00045 10,11,15,19,20,284,285,286,287,300,309,333,334,337,341,345,352,353,366,375,381,391,393,394,407,421,441,444,453,529,536,537,541,567,603,618,644,660 +0394_00046 10,11,15,19,20,284,285,286,287,300,309,333,345,346,352,353,366,381,394,407,421,441,444,453,529,536,580,583,593,618,638,644,681,684,685,692,696 +0394_00047 10,11,15,19,20,284,285,286,287,300,309,333,334,336,339,341,345,346,352,353,366,375,381,394,407,421,441,444,453,529,536,537,567,580,618,638,644,709 +0394_00048 10,11,15,19,20,284,285,286,287,300,309,333,339,341,345,346,352,353,366,375,381,394,407,421,441,444,453,529,536,537,567,580,583,593,618,638,644,681,685 +0394_00049 10,11,34,284,285,294,333,345,350,354,369,375,413,508,659 +0394_00050 10,11,12,13,19,20,21,22,31,32,34,35,36,284,285,293,294,333,345,349,350,354,369,375,411,415,458,459,460,466,583,680 +0394_00051 10,11,12,19,20,21,29,30,34,284,285,287,292,294,314,321,333,345,347,350,353,354,355,367,369,370,375,413,508,587,659 +0394_00052 10,11,15,16,19,179,181,182,256,257,284,285,286,287,300,333,345,346,352,356,359,366,371,372,373,374,376,377,379,380,385,388,390,391,393,394,397,400,401,404,417,419,421,435,436,439,442,443,446,447,448,450,451,452,454,465,473,483,485,488,489,492,496,503,505,507,517,520,522,524,528,531,539,540,541,546,547,550,556,561,573,577,586,594,597,602,614,622,629,637,644,646,647,648,655,658,675 +0394_00053 10,11,12,15,16,17,19,20,144,146,147,179,181,182,256,257,258,259,284,285,286,287,300,309,333,334,336,341,345,346,347,352,353,356,358,359,360,366,367,374,376,377,378,379,380,382,385,387,388,389,390,391,392,393,394,397,398,400,401,404,407,417,419,421,432,438,439,440,442,443,444,448,450,451,452,454,465,473,483,485,486,488,489,492,494,495,496,500,505,507,520,522,524,528,531,536,537,539,541,546,548,550,554,556,561,570,572,573,581,586,593,594,597,602,603,612,614,618,622,625,629,637,638,640,648,655,657,658,674,675,683,709 +0394_00054 10,11,15,19,20,34,284,285,286,287,294,300,309,333,339,341,345,346,350,352,353,354,366,369,375,381,394,407,413,421,441,444,453,508,529,536,537,567,580,587,618,638,644 +0394_00055 10,11,12,15,16,19,20,21,284,285,286,287,300,309,333,334,336,339,341,345,346,352,353,366,375,381,391,393,394,407,421,440,441,444,452,453,529,536,537,541,567,570,580,583,593,603,612,614,618,638,644,646,647,657,660,681,683,684,685,686,691,694,695,709,710 +0394_00056 10,11,12,15,16,19,20,21,284,285,286,287,300,309,333,334,336,339,341,345,346,352,353,366,375,381,391,393,394,407,421,440,441,444,452,453,529,536,537,541,567,570,580,583,593,603,612,614,618,638,644,646,647,657,660,681,683,684,685,686,691,694,695,709,711 +0394_00057 10,11,12,15,19,20,21,144,146,147,179,181,182,284,285,286,287,309,333,339,340,341,342,345,346,347,352,353,366,367,375,391,392,407,541,567,568,572,583,593,614,618,638,639,640,657,660,664,680,681,682,683,684,689,690,691,692,699,702,703,704 +0394_00058 10,11,12,19,20,21,179,180,185,186,187,193,256,258,284,285,287,309,333,334,340,342,345,347,353,356,357,367,371,372,382,383,385,406,407,417,431,435,442,447,471,477,491,499,521,525,542,543,545,549,553,557,565,566,568,571,572,574,575,576,579,583,585,590,591,595,596,600,604,605,607,609,615,618,619,620,621,627,632,633,635,638,640,641,642,652,654,656,661,663,664,665,667,668,669,678,679,680,681,682,689,690,691,697,698,699,700,701,702,709,710,711,715,736,741,757,762,778,799,804,820,825 +0394_00059 10,11,12,13,14,19,20,21,22,179,180,183,185,186,187,190,192,193,200,207,256,258,284,285,287,309,333,334,340,342,345,347,353,356,357,367,371,372,375,381,382,383,385,386,406,407,417,421,431,433,435,441,442,444,447,453,471,491,494,499,521,525,536,542,543,549,553,554,557,565,571,574,575,576,579,580,582,583,585,589,591,595,596,598,604,605,607,609,615,618,619,620,624,635,638,640,641,642,643,652,654,656,661,665,667,668,669,672,673,678,679,680,681,682,685,687,688,689,690,691,693,694,697,698,699,700,701,702,705,706,709,710,711,713,714,720,735,736,756,757,777,783,798,799,819,820 +0394_00060 10,11,15,16,19,179,181,182,256,257,284,285,286,287,333,341,342,345,346,352,353,356,358,359,366,371,373,374,375,377,388,391,397,404,417,419,421,432,433,436,438,442,443,444,446,447,448,450,454,473,483,486,491,492,494,495,496,500,503,507,517,522,524,536,537,539,540,541,546,547,548,554,557,570,571,578,581,586,593,603,612,614,625,657,658,666,673,674 +0394_00061 10,11,15,16,19,179,181,182,256,257,284,285,286,287,300,333,334,345,346,352,353,356,357,359,366,371,372,373,374,377,385,388,391,394,397,404,417,419,421,431,435,436,440,442,443,444,446,447,448,450,452,454,465,471,473,483,491,492,494,496,503,507,517,521,522,524,525,531,536,539,540,541,546,547,550,553,554,556,557,565,571,577,578,579,580,581,583,585,586,593,594,596,598,600,601,604,608,609,614,619,624,625,629,634,635,641,657,658,661,665,666,669,672,673,674,678,679,684,685,696,709,710 +0394_00062 10,11,15,16,17,19,144,146,147,179,181,182,256,257,258,259,284,285,286,287,300,333,341,352,353,356,358,359,360,366,374,376,377,378,379,380,382,385,387,388,389,390,391,393,394,397,400,401,404,417,419,421,432,438,439,440,442,443,444,448,450,451,452,454,465,473,483,485,486,488,489,492,494,495,496,500,505,507,520,522,524,528,529,531,536,537,539,541,546,548,550,554,556,561,570,573,581,586,594,597,602,603,612,614,622,625,629,637,647,648,655,658,674,675 +0394_00063 10,11,15,16,17,19,144,146,147,179,181,182,256,257,258,259,284,285,286,287,300,301,333,334,345,346,352,353,356,357,359,360,366,371,373,374,376,377,379,380,382,385,386,388,389,390,391,393,394,395,397,399,400,401,404,417,419,421,423,431,436,439,440,442,443,444,446,447,448,450,451,452,454,465,468,473,478,483,485,487,488,489,492,494,496,497,505,507,516,518,520,522,523,524,528,529,531,536,539,541,546,550,554,556,561,573,577,581,586,594,597,602,614,617,622,625,629,637,645,647,648,655,658,673,674,675 +0394_00064 10,11,12,13,19,20,21,22,144,145,179,180,183,186,187,190,193,194,197,200,207,256,258,284,285,287,309,333,334,335,336,340,342,345,347,353,356,357,367,371,372,375,382,383,385,407,417,421,431,433,435,442,444,447,471,491,494,499,521,525,536,542,543,549,553,554,557,565,571,572,574,575,576,579,580,582,583,585,589,591,596,598,600,604,607,609,618,619,620,624,626,635,638,640,641,642,643,652,656,661,665,668,669,672,678,679,680,681,682,685,687,688,689,690,691,693,694,695,697,698,699,700,702,705,706,707,709,710,711,712,713,714,720,735,736,756,757,777,783,798,799,819,820,840,841,861,862 +0394_00065 10,11,12,13,19,20,21,22,179,180,182,186,187,193,194,200,256,258,260,284,285,287,309,333,334,340,342,345,347,348,353,356,357,367,368,371,372,381,382,383,385,406,407,417,421,431,435,441,442,444,447,453,471,477,491,494,499,517,521,525,536,542,543,545,549,553,554,557,564,565,566,568,571,572,574,575,576,579,580,583,585,590,591,595,596,598,600,604,605,607,609,611,615,618,619,620,621,624,627,631,632,633,635,638,640,641,642,652,654,656,661,662,663,664,665,667,668,669,672,673,678,679,680,681,682,685,687,689,690,691,693,694,699,700,701,702,705,706,709,710,711,715,736,741,762,778,799,804,825 +0394_00066 10,11,12,19,20,21,34,35,144,147,284,285,287,294,333,334,340,342,345,347,350,353,354,367,369,375,381,406,413,417,421,431,441,442,444,453,480,508,536,554,574,582,589,595,615,640,643,667 +0394_00067 10,11,12,19,20,21,22,179,180,186,187,256,258,284,285,287,309,333,334,342,345,353,356,357,371,372,381,382,383,385,406,407,417,421,431,435,441,442,444,447,453,471,477,491,494,499,517,521,525,536,542,543,545,549,553,554,557,565,566,568,571,574,575,576,579,580,582,583,585,590,591,595,596,598,600,604,605,607,609,615,618,619,620,621,623,624,626,627,632,633,635,638,640,641,642,643,652,654,656,661,664,665,667,668,669,672,673,678,679,680,681,682,685,687,689,690,691,693,694,699,700,701,702,705,706,709,710,711,715,736,741,757,762,778,799,804,820,825 +0394_00068 10,11,34,284,285,294,333,345,350,354,369,375,414,583,680,689 +0394_00069 10,11,12,13,14,15,19,20,21,22,31,32,34,35,36,179,180,256,284,285,286,293,294,333,341,345,349,350,352,354,356,366,369,371,372,377,378,385,391,392,411,415,417,435,438,442,447,450,458,459,460,465,466,471,491,496,503,517,521,525,541,546,547,550,553,557,565,571,579,583,585,586,593,596,600,601,604,608,609,614,619,629,634,635,641,658,661,665,666,669,678,679,680,684,689 +0394_00070 10,11,15,19,20,284,285,286,287,300,309,333,334,336,339,341,345,346,352,353,366,375,381,394,407,421,441,444,453,529,536,537,567,580,583,593,618,638,644,681,685,709,710 +0394_00071 10,11,15,19,20,284,285,286,287,300,309,333,334,336,339,341,345,346,352,353,366,375,381,394,407,421,441,444,453,529,536,537,567,580,583,593,618,638,644,681,685,709,711 +0394_00072 10,11,12,15,19,20,21,284,285,286,287,300,309,333,334,336,338,339,341,342,345,346,352,353,366,375,381,391,393,394,406,407,421,441,444,452,453,529,536,537,541,560,567,580,583,593,603,613,614,618,638,644,646,647,660,681,685,709,710 +0394_00073 10,11,12,15,19,20,21,284,285,286,287,333,340,342,345,346,347,352,353,366,367,375,381,391,392,406,421,441,444,453,536,541,567,580,582,593,614,615,616,638,640,643,660,683,686 +0394_00074 10,11,12,15,19,20,21,284,285,286,287,333,334,336,340,342,345,346,347,352,353,366,367,375,381,391,392,406,421,441,444,453,536,541,567,580,582,593,614,615,616,638,640,643,660,683,686 +0394_00075 10,11,12,15,16,17,19,20,34,284,285,286,287,294,300,309,333,339,341,345,346,350,352,353,354,366,369,375,376,381,391,393,394,407,413,419,421,440,441,444,451,452,453,454,488,508,529,536,537,541,567,570,580,583,587,593,603,612,614,618,638,644,646,647,657,660,681,684,685,692,696 +0394_00076 10,11,12,19,20,34,284,285,287,294,333,345,347,350,353,354,367,369,375,381,406,413,421,441,444,453,508,536,580,583,587,615,638,680,681,685,690,693 +0394_00077 10,11,12,19,20,21,22,284,285,287,309,345,347,353,367,406,407,568,572,615,663,664 +0394_00078 10,11,12,13,15,16,19,20,144,146,147,151,153,154,179,180,181,182,184,185,186,193,256,257,258,284,285,286,287,300,333,334,339,341,345,346,352,353,356,357,358,359,366,371,372,375,377,378,385,386,387,388,391,392,393,394,397,400,401,404,417,419,421,431,432,435,438,440,442,443,444,447,450,452,454,465,471,473,483,491,496,503,507,517,521,524,525,528,531,536,537,539,540,541,546,547,550,553,556,557,565,570,571,577,578,579,580,583,585,586,593,596,600,601,603,604,608,609,612,614,619,629,634,635,641,644,646,647,657,658,661,665,666,669,678,679,680,684,685,689,693,696,697,698,705,708,709,710,711,713,759,822 +0394_00079 10,11,12,13,19,20,21,22,179,180,182,186,189,193,284,285,287,309,333,334,336,338,340,342,345,347,348,353,367,368,375,381,406,407,564,568,572,583,611,615,618,638,640,662,663,664,680,681,682,689,690,691,697,698,699,700,701,702,709,710,711,713,777,778,783,799,804,820,825 +0394_00080 10,11,12,13,19,20,21,22,179,180,182,186,189,193,284,285,287,309,333,334,338,340,342,345,347,348,353,367,368,375,381,406,407,564,568,572,583,611,615,618,638,640,662,663,664,680,681,682,689,690,691,697,698,699,700,701,702,709,710,711,713,777,778,783,799,804,820,825 +0394_00081 10,11,12,13,19,20,21,22,179,180,182,186,189,193,284,285,287,309,333,334,336,338,340,342,345,347,348,353,367,368,375,381,406,407,564,568,572,583,611,615,618,638,640,662,663,664,680,681,682,689,690,691,697,698,699,700,701,702,709,710,711,713,777,778,799,804,820,825 +0394_00082 10,11,12,13,19,20,21,22,179,180,182,186,284,285,287,309,333,334,336,338,340,342,345,347,348,353,367,368,375,381,406,407,417,431,442,447,491,557,564,568,572,574,583,600,611,615,618,638,640,641,662,663,664,668,680,681,682,689,690,691,697,698,699,700,701,702,709,710,711,777,778,799,820,825 +0394_00083 10,11,12,13,19,20,21,22,179,180,182,186,189,193,284,285,287,309,333,334,336,338,340,342,345,347,348,353,367,368,375,381,406,407,564,568,572,583,611,615,618,638,640,662,663,664,680,681,682,689,690,691,697,698,699,700,701,702,709,710,711,713,777,778,799,820,825 +0394_00084 10,11,12,13,19,20,21,22,144,147,179,182,284,285,287,309,333,334,338,340,342,345,347,348,353,367,368,375,381,406,407,417,435,442,447,491,517,557,564,568,572,574,583,595,611,615,618,638,640,641,642,662,663,664,667,680,681,682,689,690,691,698,699,700,701,702,709,710 +0394_00085 10,11,12,13,19,20,21,22,116,117,144,145,179,182,284,285,287,309,333,334,335,336,338,340,342,345,347,348,353,367,368,375,381,406,407,564,568,572,583,611,615,618,638,640,662,663,664,680,681,682,689,690,691,697,698,699,700,701,702,709,710,711,712,713,777,778,799,804,820,840,841,846,861,862 +0394_00086 10,11,12,13,19,20,21,22,144,145,151,152,179,182,284,285,287,309,333,334,335,336,340,342,345,347,348,353,367,368,375,381,406,407,564,568,572,583,611,615,618,638,640,662,663,664,680,681,682,689,690,691,697,698,699,700,701,702,709,710,711,712,713,777,783,798,799,819,820,840,841,846,861,862 +0394_00087 10,11,12,15,19,20,21,284,285,286,287,333,334,336,340,342,345,346,347,352,353,366,367,375,381,391,392,406,421,441,444,453,536,541,567,580,582,593,614,615,616,638,640,643,660,683,686,709 +0394_00088 10,11,12,13,15,19,20,21,34,284,285,286,287,294,300,309,333,340,342,345,346,347,350,352,353,354,366,367,369,375,391,393,394,407,409,415,417,421,435,440,442,444,447,452,458,459,460,466,491,517,525,529,536,541,557,565,572,574,580,583,593,600,614,618,620,638,641,644,646,647,657,661,665,668,679,680,681,684,685,689,690 +0394_00089 10,11,12,13,15,19,20,21,34,284,285,286,287,294,300,309,333,340,342,345,346,347,350,352,353,354,366,367,369,375,391,393,394,407,409,415,417,421,435,440,442,444,447,452,458,459,460,466,491,517,525,529,536,541,557,565,572,574,580,583,593,600,614,618,620,641,642,644,646,647,657,661,665,668,679,680,684,685 +0394_00090 10,11,12,13,19,20,21,179,180,185,186,187,192,193,200,256,258,284,285,287,309,333,334,336,338,342,345,347,353,356,357,367,371,372,375,382,383,385,406,407,417,431,435,442,447,471,477,491,499,517,521,525,542,543,549,553,557,565,566,571,574,575,576,579,583,585,590,591,595,596,600,604,605,607,609,615,618,619,620,621,627,633,635,638,640,641,642,652,654,656,661,665,667,668,669,678,679,680,681,682,689,690,691,697,698,699,700,701,702,709,710,711,713,715,735,741,757,778,798,804,820 +0394_00091 10,11,12,13,15,19,20,21,34,144,145,179,180,186,187,193,194,284,285,286,287,294,300,309,333,334,335,336,340,342,345,346,347,350,352,353,354,366,367,369,375,391,393,394,407,409,415,421,440,444,452,458,459,460,466,529,536,541,568,572,580,583,593,614,618,638,644,646,647,657,664,680,681,682,684,685,689,690,691,693,697,698,699,700,702,705,709,710,711,712,713,777,778,798,799,819,820,825,840,861 +0394_00092 10,11,12,13,15,19,20,21,34,144,145,179,180,186,187,193,194,284,285,286,287,294,300,309,333,334,335,336,340,342,345,346,347,350,352,353,354,366,367,369,375,391,393,394,407,409,415,421,440,444,452,458,459,460,466,529,536,541,572,580,583,593,614,618,638,644,646,647,657,680,681,684,685,689,690,691,693,697,698,699,700,702,705,709,710,711,712,713,777,778,798,799,819,820,840,861 +0394_00093 10,11,12,13,19,20,21,22,144,147,179,182,183,186,284,285,287,309,333,334,335,338,340,342,345,347,348,353,367,368,375,381,406,407,417,421,431,433,435,442,444,447,491,525,536,554,557,564,568,572,574,580,583,600,611,615,618,620,638,640,641,661,662,663,664,668,672,679,680,681,682,685,687,689,690,691,693,697,698,699,700,701,702,705,709,710,711,712,713 +0394_00094 10,11,12,13,19,20,21,22,144,147,179,182,183,186,284,285,287,309,333,334,335,338,340,342,345,347,348,353,367,368,375,381,406,407,417,431,435,442,447,491,517,525,557,564,568,572,574,583,595,600,611,615,618,620,638,640,641,661,662,663,664,667,668,679,680,681,682,689,690,691,701,702,709,710,711,712,713 +0394_00095 10,11,12,13,19,20,21,22,179,182,186,189,284,285,287,309,333,334,336,340,342,345,347,348,353,367,368,375,381,406,407,417,431,435,442,447,491,525,557,564,568,572,583,600,611,615,618,638,640,641,661,662,663,664,679,680,681,682,690,691,701,702,709,710,711 +0394_00096 10,11,12,13,15,16,19,20,179,180,186,187,256,258,284,285,286,287,300,309,333,334,339,340,341,342,345,346,347,352,353,356,357,366,367,371,372,375,382,383,385,391,393,394,407,417,421,431,435,440,442,444,447,452,465,471,491,494,499,517,521,525,529,536,541,542,543,549,550,553,554,557,565,567,571,572,574,575,579,580,582,583,585,591,593,596,598,600,604,607,608,609,614,618,619,620,624,626,634,635,638,639,641,642,643,644,652,656,657,660,661,665,668,669,672,673,678,679,680,681,684,685,689,690,691,692,693,694,697,698,699,702,705,706,709,710,711,715,735,757,778,798,820 +0394_00097 10,11,12,13,15,19,20,21,31,284,285,286,287,300,309,315,333,340,342,345,346,347,352,353,366,367,375,381,394,406,407,408,412,417,421,426,435,441,442,444,447,453,457,491,517,525,529,536,557,567,568,572,580,600,615,638,640,641,644,661,663,664,679 +0394_00098 10,11,12,13,15,19,20,21,31,284,285,286,287,300,309,315,333,340,342,345,346,347,352,353,366,367,375,381,394,406,407,408,412,417,421,426,435,441,442,444,447,453,457,491,517,525,529,536,557,567,568,572,580,600,615,618,638,640,641,644,661,663,664,679 +0394_00099 10,11,12,13,14,15,16,17,19,20,21,144,146,147,151,153,154,158,160,161,165,167,168,256,257,258,259,260,261,262,263,284,285,286,287,300,309,333,334,341,345,352,353,356,357,358,359,375,377,381,385,388,391,393,394,397,400,401,404,407,417,419,421,431,432,435,438,441,442,443,444,447,450,453,454,465,471,473,483,491,496,507,517,521,524,525,528,531,536,539,540,546,550,553,556,557,565,571,578,579,580,583,585,586,593,594,596,601,604,608,609,614,618,619,629,634,635,638,641,644,657,658,661,665,666,669,678,679,680,681,684,685,689,690,692,693,696,697,698,699,700,703,704,705,708,709,710,711,713 +0394_00100 10,11,12,13,14,19,20,21,22,179,182,186,189,284,285,287,309,333,334,338,340,342,345,347,348,353,367,368,375,381,406,407,417,431,435,442,447,491,517,525,557,564,568,572,574,583,595,600,611,615,618,638,640,641,661,662,663,664,667,679,680,681,682,689,690,691,698,701,702,709,710 +0394_00101 10,11,12,19,20,21,179,182,284,285,287,309,333,340,342,345,347,348,353,367,368,375,381,406,407,421,433,444,536,564,568,572,580,582,583,611,615,618,638,640,643,662,663,664,680,681,682,685,689,690,691,693,697,699,701,702 +0394_00102 10,11,12,13,15,19,20,21,31,284,285,286,287,300,309,315,333,340,342,345,346,347,352,353,366,367,375,381,394,406,407,408,412,417,421,426,435,441,442,444,447,453,457,491,517,525,529,536,557,567,568,572,580,583,600,615,638,640,641,644,661,663,664,679,680,681,685,689,690,693,697,699,705 +0394_00103 10,11,12,13,15,19,20,21,31,284,285,286,287,300,309,315,333,340,342,345,346,347,352,353,366,367,375,381,394,406,407,408,412,417,421,426,435,441,442,444,447,453,457,491,517,525,529,536,557,567,568,572,580,583,600,615,618,638,640,641,644,661,663,664,679,680,681,685,689,690,693,697,699,705 +0394_00104 10,11,12,15,19,20,179,180,184,185,186,256,284,285,286,287,333,334,342,345,346,352,353,356,357,366,367,371,372,375,382,383,385,391,392,406,417,431,435,442,447,465,471,477,491,499,521,525,541,542,543,545,549,550,553,557,565,566,568,571,574,575,579,583,585,590,593,595,596,600,604,605,607,608,609,614,619,620,627,629,631,634,635,638,641,642,652,656,657,661,663,665,667,669,678,679,680,681,683,684,689,690,692,697,699,700,703,709,710,711,713,715,736,756,762,778,799,819,825 +0394_00105 10,11,12,15,19,20,144,146,147,179,180,256,284,285,286,287,309,333,334,340,341,342,345,346,347,352,353,356,357,366,367,371,372,375,382,383,385,391,392,406,407,417,431,435,442,447,471,491,499,517,521,525,541,542,543,549,553,557,565,567,571,574,575,579,583,585,591,593,595,596,600,604,605,607,608,609,613,614,615,616,618,619,620,635,638,641,642,652,656,657,660,661,665,667,668,669,678,679,680,681,684,689,690,691,697,699,701,702,709,710,711,715,778 +0394_00106 10,11,12,15,19,20,179,180,256,284,285,286,287,300,333,334,336,341,345,347,352,353,356,357,366,367,371,372,375,377,378,381,385,391,393,394,406,417,421,431,435,438,441,442,444,447,450,453,465,471,491,494,496,503,517,521,525,529,536,541,546,547,549,550,553,554,557,565,571,574,575,579,580,581,583,585,586,593,595,596,598,600,601,604,605,608,609,614,615,619,620,624,625,629,634,635,638,639,641,642,644,656,658,661,665,666,667,669,672,673,674,678,679,680,681,684,685,689,690,693,699,705,709,710,711,759,822 +0394_00107 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10,11,12,13,19,20,21,179,180,183,186,187,193,284,285,287,309,333,334,335,336,338,342,345,353,375,381,407,417,421,431,433,435,441,442,444,447,453,491,525,536,554,557,574,580,583,600,618,620,638,641,661,668,672,673,679,680,681,685,687,689,690,693,697,698,699,700,705,709,710,711,712,713,777,778,798,799,819,820 +0394_00110 10,11,12,13,19,20,21,144,148,284,285,287,309,333,334,336,342,345,353,375,381,407,417,421,433,435,441,442,444,447,453,491,517,525,536,554,557,580,583,600,618,638,641,661,672,673,679,680,681,685,689,693,697,698,705,709,710,711,713 +0394_00111 10,11,12,13,19,20,21,144,148,284,285,287,309,333,334,336,340,342,345,347,353,367,375,381,407,417,421,431,433,435,441,442,444,447,453,491,517,525,536,557,565,572,574,580,583,600,618,620,638,641,661,665,668,679,680,681,685,689,690,709,710,711 +0394_00112 10,11,12,13,19,20,21,284,285,287,309,333,340,342,345,347,353,367,375,381,407,417,421,435,441,442,444,447,453,491,517,525,536,557,565,568,572,574,580,583,600,618,620,638,641,642,661,664,665,668,679 +0394_00113 10,11,12,13,19,20,21,284,285,287,309,333,340,342,345,347,353,367,375,381,407,417,421,435,441,442,444,447,453,491,517,525,536,557,565,568,572,574,580,583,600,618,620,638,641,642,661,664,665,668,679 +0394_00114 10,11,12,13,19,20,21,144,145,179,180,183,186,187,193,284,285,287,309,333,334,335,336,340,342,345,347,353,367,375,381,407,417,421,431,433,435,441,442,444,447,453,491,525,536,554,557,572,580,582,583,600,618,638,640,641,643,661,672,679,680,681,685,689,690,691,693,697,698,699,700,702,705,709,710,711,712,713,777,778,798,799,819,820,840,861 +0394_00115 10,11,12,13,19,20,21,22,179,180,182,186,284,285,287,309,333,334,336,338,340,342,345,347,348,353,367,368,375,381,406,407,564,568,572,583,611,615,618,638,640,662,663,664,680,681,682,689,690,691,697,698,699,700,701,702,709,710,711,713,777,799,820 +0394_00116 10,11,12,13,19,20,21,22,179,180,182,186,284,285,287,309,333,334,336,338,340,342,345,347,348,353,367,368,375,381,406,407,564,568,572,583,611,615,618,638,640,662,663,664,680,681,682,689,690,691,697,698,699,700,701,702,709,710,711,713,777,799,820 +0394_00117 10,11,12,13,19,20,21,22,179,180,182,186,284,285,287,309,333,334,336,338,340,342,345,347,348,353,367,368,375,381,406,407,564,568,572,583,611,615,618,638,640,662,663,664,680,681,682,689,690,691,697,698,699,700,701,702,709,710,711,713,777,778,799,820,825 +0394_00118 10,11,12,13,19,20,21,22,179,180,182,186,284,285,287,309,333,334,336,338,340,342,345,347,348,353,367,368,375,381,406,407,564,568,572,583,611,615,618,638,640,662,663,664,680,681,682,689,690,691,697,698,699,700,701,702,709,710,711,713,777,778 +0394_00119 10,11,12,13,19,20,21,144,145,179,180,186,187,193,194,284,285,287,309,333,334,335,336,338,342,345,353,367,375,381,406,407,421,441,444,453,463,536,538,568,580,583,606,615,618,638,663,680,681,685,689,690,693,697,698,699,700,705,709,710,711,712,713,777,798,799,819,820,840,841,861,862 +0394_00120 10,11,12,13,15,19,20,21,22,31,284,285,286,287,300,309,315,333,339,340,341,342,345,346,347,352,353,366,367,375,381,394,406,407,408,412,421,426,441,444,453,457,529,536,537,567,568,572,580,582,583,615,618,638,640,643,644,663,664,680,681,685,689,690,693,697,699,705 +0394_00121 10,11,12,13,19,20,21,179,182,183,186,190,193,284,285,287,309,333,334,336,338,340,342,345,347,353,367,375,381,406,407,417,421,431,435,441,442,444,447,453,491,517,525,536,557,565,572,574,580,582,583,600,615,618,620,638,640,641,642,643,661,665,668,679,680,681,685,689,690,693,694,697,698,699,700,705,706,709,710,711,713 +0394_00122 10,11,12,13,19,20,21,284,285,287,333,334,336,342,345,353,367,375,381,406,417,421,433,435,441,442,444,447,453,463,477,491,499,517,525,536,538,554,557,574,580,582,583,589,595,600,606,620,638,641,643,661,667,672,673,679,680,681,682,685,687,689,690,693,697,698,699,705,709,710,711 +0394_00123 10,11,12,13,14,15,19,20,21,22,31,284,285,286,287,309,315,333,340,342,345,346,347,352,353,366,367,375,381,391,392,406,407,408,412,417,421,426,435,437,441,442,444,447,449,453,457,491,517,525,536,541,554,557,567,568,572,574,580,583,600,615,618,620,638,640,641,660,661,663,668,672,673,679,680,681,685,689,690,691,693,694,697,699,701,702,705,706 +0394_00124 10,11,12,13,14,15,19,20,21,22,31,284,285,286,287,300,309,315,333,339,340,341,342,345,346,347,352,353,366,367,375,381,394,406,407,408,412,417,421,426,435,441,442,444,447,453,457,491,517,525,529,536,537,557,567,568,580,582,583,600,615,618,638,640,641,643,644,661,663,679,680,681,685,689,690,693,697,699,705 +0394_00125 10,11,12,13,14,15,16,17,19,20,21,144,146,147,179,180,186,187,256,257,258,260,284,285,286,287,300,333,334,336,338,339,341,342,345,346,352,353,356,357,358,359,366,371,372,373,374,375,377,378,382,383,385,386,387,388,391,392,393,394,397,400,401,404,406,417,419,421,431,432,433,435,436,438,440,442,443,444,446,447,448,450,452,454,465,471,473,477,483,491,492,494,496,499,503,507,517,521,522,524,525,528,529,531,536,537,539,540,541,542,543,546,547,549,550,553,554,556,557,565,566,567,570,571,574,575,577,578,579,580,582,583,585,586,590,593,595,596,598,600,601,603,604,605,607,608,609,612,614,615,616,619,620,621,624,627,629,633,634,635,638,639,641,642,643,644,646,647,652,656,657,658,660,661,665,666,667,669,672,673,678,679,680,681,684,685,689,690,693,694,696,697,698,705,706,709,710,711,713,715,759,778,822 +0394_00126 10,11,12,13,19,20,21,144,145,147,151,179,183,186,190,193,197,284,285,287,309,333,334,335,336,338,340,342,345,347,353,367,375,406,407,417,421,431,433,435,442,444,447,463,491,517,525,536,538,554,557,572,580,582,583,606,615,618,638,641,643,661,672,673,679,680,681,685,687,689,690,693,694,697,698,699,700,705,706,709,710,711,712,713,840,841,861,862 +0394_00127 10,11,12,13,14,19,20,21,22,144,145,179,180,182,186,187,189,193,194,200,207,284,285,287,309,333,334,335,336,338,340,342,345,347,348,353,367,368,375,381,406,407,564,568,572,583,611,615,618,638,640,662,663,664,680,681,682,689,690,691,697,698,699,700,701,702,709,710,711,712,713,777,778,798,799,804,819,820,840,841,861,862 +0394_00128 10,11,12,13,19,20,21,22,31,284,285,287,309,315,333,340,342,345,347,353,367,375,381,406,407,408,412,421,426,441,444,453,457,536,568,572,580,583,615,618,638,640,663,664,680,681,685,689,690,693,697,699,705 +0394_00129 10,11,12,13,19,20,21,22,31,284,285,287,309,315,333,340,342,345,347,353,367,375,381,406,407,408,412,421,426,441,444,453,457,536,568,572,580,583,615,618,638,640,663,664,680,681,685,689,690,693,697,699,705 +0394_00130 10,11,12,15,16,17,19,20,21,22,31,32,179,181,182,184,185,186,256,257,284,285,286,287,300,302,309,315,333,339,340,341,342,345,346,347,352,353,356,359,366,367,376,377,378,379,380,382,385,388,390,391,393,394,396,397,400,401,404,407,408,412,417,419,421,426,438,439,440,442,443,444,450,451,452,454,457,465,473,483,485,488,489,494,496,500,505,507,515,520,524,528,529,531,536,537,539,541,546,548,550,554,556,561,567,568,570,572,573,581,583,586,593,594,597,602,603,612,614,618,622,625,629,637,638,639,640,644,648,655,657,658,660,664,674,675,681,682,683,684,691,692,703 +0394_00131 10,11,12,19,20,21,144,145,147,151,214,215,284,285,287,309,333,334,336,338,340,342,345,347,353,367,375,381,406,407,417,421,431,433,441,442,444,447,453,463,491,536,538,557,568,572,580,582,583,600,615,618,638,640,641,643,663,664,680,681,682,685,687,689,690,693,694,697,698,699,700,705,706,709,710,711,713,840,861 +0394_00132 10,11,12,19,20,21,144,147,179,182,228,229,284,285,287,309,333,334,335,336,340,342,345,347,348,353,367,368,375,381,406,407,417,421,431,433,441,442,444,447,453,491,536,554,557,564,568,572,574,580,583,595,600,615,618,638,641,642,662,663,667,673,680,681,685,687,689,690,691,693,694,697,698,699,701,702,705,706,709,710,711,712 +0394_00133 10,11,12,19,20,21,144,147,179,180,228,232,284,285,287,309,310,333,334,335,336,340,342,345,347,353,367,375,381,406,407,417,421,431,435,441,442,444,447,453,491,525,536,554,557,568,572,574,580,583,595,600,615,618,620,638,641,642,661,663,664,667,673,679,680,681,685,687,689,690,691,693,694,697,698,699,702,705,706,709,710,711,712,778 +0394_00134 10,11,12,19,20,21,144,147,151,154,179,180,183,186,284,285,287,309,333,334,335,336,340,342,345,347,348,353,367,368,375,381,406,407,417,421,431,435,441,442,444,447,453,491,525,536,557,564,572,574,580,582,583,595,600,611,615,618,620,638,640,641,642,643,661,662,667,679,680,681,682,685,687,689,690,691,693,694,697,698,699,700,701,702,705,706,709,710,711,712,713,778,798,799,804,819,820 +0394_00135 10,11,12,19,20,21,116,119,123,126,144,150,249,250,284,285,287,309,333,334,338,340,342,345,347,353,367,375,381,406,407,417,421,431,441,442,444,453,491,525,536,554,557,568,572,574,583,595,615,618,620,638,640,641,642,661,663,664,667,668,672,679,680,681,682,689,690,691,697,698,699,700,701,702,709,710,711 +0394_00136 10,11,12,19,20,21,144,147,148,151,214,218,284,285,287,309,333,334,336,338,340,342,345,347,353,367,375,381,406,407,417,421,431,433,441,442,444,453,491,525,536,554,557,574,580,582,583,595,615,618,620,638,640,641,643,661,667,668,672,679,680,681,685,687,689,690,691,693,694,697,698,699,700,701,702,705,706,709,710,711,713 +0394_00137 10,11,12,15,19,20,284,285,286,287,300,309,333,345,346,352,353,366,381,394,407,421,441,444,453,529,536,580,583,593,618,638,644,680,681,684,685,689,690,693,697,699,705 +0394_00138 10,11,12,13,19,20,21,179,182,284,285,287,309,333,334,336,340,342,345,347,348,353,367,368,375,381,406,407,417,421,435,441,442,444,447,453,491,517,525,536,557,564,572,574,583,595,600,615,618,620,638,640,641,642,661,662,667,668,679,680,681,689,690,691,702,709,710,711 +0394_00139 10,11,12,13,19,20,21,144,145,284,285,287,309,333,334,336,340,342,345,347,353,367,375,381,407,417,421,433,435,441,442,444,447,453,491,517,525,536,557,572,574,580,583,600,618,620,638,640,641,642,661,668,679,680,681,682,685,687,688,689,690,693,694,697,698,699,705,706,709,710,711,713,841,846,861,862 +0394_00140 10,11,12,13,19,20,21,284,285,287,309,333,340,342,345,347,353,367,381,407,417,421,435,441,442,444,447,453,491,517,525,536,557,565,572,574,580,583,600,618,620,638,641,642,661,665,668,679,680,681,685,690,691,693,694,702,706 +0394_00141 10,11,12,13,14,19,20,21,144,145,179,180,183,186,256,284,285,287,309,333,334,335,336,338,342,345,353,356,357,371,372,375,385,407,417,421,431,433,435,442,444,447,471,491,499,517,521,525,536,549,553,554,557,565,571,574,575,579,580,582,583,585,589,596,600,604,609,618,619,620,635,638,641,642,643,656,661,665,668,669,672,678,679,680,681,685,689,690,693,694,697,698,699,705,706,709,710,711,712,713,840,841,861,862 +0394_00142 10,11,12,13,15,19,20,21,34,284,285,286,287,294,300,309,333,339,340,341,342,345,346,347,350,352,353,354,366,367,369,375,381,394,407,413,417,421,435,441,442,444,447,453,491,508,517,525,529,536,537,557,565,567,572,580,583,587,600,618,638,641,642,644,659,661,665,679,680,681,685,689,690,691,693,694,699,702,705,706 +0394_00143 10,11,12,13,19,20,21,22,179,182,284,285,287,309,333,334,338,340,342,345,347,348,353,367,368,375,381,406,407,417,421,431,435,441,442,444,447,453,491,525,554,557,564,568,572,574,583,595,600,611,615,618,620,638,640,641,661,662,663,664,667,672,679,680,681,682,689,690,691,698,701,702,709,710 +0394_00144 10,11,12,15,179,184,185,284,285,286,333,341,345,346,352,366,375,391,417,419,432,435,442,443,447,454,491,517,525,539,540,556,557,565,583,593,600,641,661,665,679,680,684 +0394_00145 10,11,12,13,15,19,20,21,179,180,256,284,285,286,287,300,309,333,334,339,341,342,345,346,352,353,356,357,366,371,372,375,381,382,383,385,391,393,394,407,417,421,431,435,440,441,442,444,447,452,453,471,491,499,517,521,525,529,536,537,541,542,543,549,553,557,565,567,571,574,575,579,580,583,585,591,593,596,600,603,604,607,608,609,614,618,619,620,635,638,641,642,644,646,647,652,656,657,660,661,665,668,669,678,679,680,681,684,685,689,690,693,697,699,705,709,710,711,715,778 +0394_00146 10,11,12,13,15,19,20,21,284,285,286,287,333,340,342,345,346,347,352,353,366,367,375,381,391,392,406,417,421,435,441,442,444,447,453,491,517,525,536,541,557,567,580,582,583,593,600,614,615,616,638,640,641,643,660,661,679,680,681,683,685,686,689,690,693,697,699,705 +0394_00147 10,11,12,13,15,19,20,21,284,285,286,287,333,345,346,347,352,353,366,367,375,381,391,392,406,417,421,435,441,442,444,447,453,491,517,525,536,541,557,580,583,593,600,613,614,615,638,641,661,679,680,681,682,683,685,686,687,689,690,693,697,699,705 +0394_00148 10,11,12,13,15,19,20,284,285,286,287,300,309,333,345,346,352,353,366,375,381,391,393,394,407,421,440,441,444,452,453,529,536,537,541,567,580,583,593,603,614,644,646,647,657,660,680,684,685,689,693,697,705 +0394_00149 10,11,12,13,19,20,21,22,179,182,284,285,287,309,333,334,336,338,340,342,345,347,348,353,367,368,375,381,406,407,421,433,441,444,453,536,564,568,572,580,582,583,611,615,618,638,640,643,662,663,664,680,681,682,685,687,689,690,691,693,694,697,698,699,700,701,702,705,706,709,710,711 +0394_00150 10,11,12,13,14,19,20,21,22,144,145,179,180,182,186,187,189,193,194,200,207,284,285,287,309,333,334,335,336,338,340,342,345,347,348,353,367,368,375,381,406,407,417,431,435,442,447,491,525,557,564,568,572,583,600,611,615,618,638,640,641,661,662,663,664,679,680,681,682,689,690,691,697,698,699,700,701,702,709,710,711,712,713,777,778,798,799,819,820,840,861 +0394_00151 10,11,12,13,14,19,20,21,22,144,145,179,180,182,186,187,189,193,194,200,207,284,285,287,309,333,334,335,336,338,340,342,345,347,348,353,367,368,375,381,406,407,417,431,435,442,447,491,525,557,564,568,572,583,600,611,615,618,638,640,641,661,662,663,664,679,680,681,682,689,690,691,697,698,699,700,701,702,709,710,711,712,713,777,778,798,799,819,820,840,861 +0394_00152 10,11,12,13,14,15,16,17,19,20,21,22,144,146,147,179,180,256,284,285,286,287,300,333,334,336,339,340,341,342,345,346,347,352,353,356,357,366,367,371,372,375,381,385,391,392,393,394,406,417,421,431,435,440,441,442,444,447,452,453,463,471,491,517,521,525,529,536,537,538,541,553,557,565,567,570,571,579,580,582,583,585,593,596,600,603,604,606,608,609,612,614,615,616,619,635,638,639,641,643,644,646,647,657,660,661,665,669,678,679,680,681,684,685,689,690,693,696,697,698,699,705,709,710,711 +0394_00153 10,11,12,13,14,15,19,20,21,22,144,145,147,151,179,180,181,182,183,186,187,189,193,196,200,207,284,285,286,287,300,309,333,334,335,336,340,341,342,345,346,347,348,352,353,366,367,368,375,381,391,393,394,406,407,417,431,435,442,447,491,525,529,541,557,560,564,568,572,583,593,600,611,613,614,615,618,638,640,641,642,644,657,661,662,663,664,679,680,681,682,683,684,689,690,691,692,697,698,699,700,701,702,709,710,711,712,713,777,778,798,819,840,841,861,862 +0394_00154 10,11,12,13,14,15,19,20,21,22,144,145,146,147,151,179,180,181,182,183,186,187,189,193,196,200,207,284,285,286,287,309,333,334,335,336,339,340,341,342,345,346,347,348,352,353,366,367,368,375,381,391,392,406,407,417,431,435,442,447,491,525,541,557,564,568,572,583,593,600,611,614,615,618,638,640,641,642,657,661,662,663,664,679,680,681,682,684,689,690,691,697,698,699,700,701,702,709,710,711,712,713,777,778,798,819,840,843,861,864 +0394_00155 10,11,12,13,14,19,20,21,22,116,119,144,145,179,180,182,186,187,193,194,200,284,285,287,309,333,334,335,336,338,340,342,345,347,348,353,367,368,375,381,406,407,417,431,435,442,447,491,525,557,564,568,572,574,583,600,611,615,618,620,638,640,641,642,661,662,663,664,668,679,680,681,682,689,690,691,697,698,699,700,701,702,709,710,711,712,713,777,778,798,799,819,820,840,861 +0394_00156 10,11,12,13,14,19,20,21,22,144,145,147,151,179,180,182,186,187,193,194,200,284,285,287,309,333,334,335,336,340,342,345,347,348,353,367,368,375,381,406,407,421,433,444,536,564,568,572,580,583,611,615,618,638,640,662,663,664,680,681,682,685,689,690,691,693,697,698,699,700,701,702,705,709,710,711,712,713,777,798,819,840,841,861,862 +0394_00157 10,11,12,13,14,19,20,21,22,179,182,186,189,284,285,287,309,333,340,342,345,347,348,353,367,368,375,381,406,407,421,441,444,453,536,564,568,572,580,583,611,615,618,638,640,662,663,664,680,681,682,685,689,690,691,693,697,699,701,702,705 +0394_00158 10,11,12,13,14,19,20,116,119,179,183,284,285,287,309,333,334,335,340,342,345,347,353,367,375,381,406,407,417,421,431,433,435,442,444,447,463,491,517,525,536,538,557,564,565,568,574,580,582,583,595,600,606,615,618,620,638,641,642,643,661,662,664,665,667,668,679,680,685,689,697,698,709,710,711,712 +0394_00159 10,11,12,13,19,20,21,284,285,287,309,333,334,338,342,345,347,353,367,375,381,406,407,421,441,444,453,463,536,538,568,580,582,583,615,618,638,640,643,664,680,681,682,685,687,688,689,690,691,694,695,697,699,701,709,711 +0394_00160 10,11,12,13,19,20,21,284,285,287,309,333,334,338,342,345,347,353,367,375,381,406,407,421,441,444,453,463,536,538,568,580,582,583,615,618,638,640,643,663,664,680,681,682,685,687,688,689,690,691,694,695,697,699,709,711 +0394_00161 10,11,12,13,19,20,21,144,147,148,151,155,158,179,180,183,186,284,285,287,309,333,334,335,336,340,342,345,347,353,367,375,381,406,407,417,421,431,433,435,441,442,444,447,453,491,525,536,554,557,568,572,574,580,583,589,600,615,618,620,638,641,642,661,663,664,668,672,679,680,681,685,687,688,689,690,691,693,694,697,698,699,700,702,705,706,709,710,711,712,713,798,819 +0394_00162 10,11,12,13,19,20,21,130,131,144,145,179,180,183,186,256,284,285,287,309,333,334,335,336,340,342,345,347,353,356,357,367,371,372,375,381,382,383,385,406,407,417,421,431,435,437,441,442,444,447,449,453,471,491,494,499,521,525,536,542,543,549,553,554,557,565,571,574,575,576,579,580,582,583,585,591,595,596,598,600,604,605,607,609,615,618,619,620,624,626,635,638,640,641,642,643,652,654,656,661,665,667,668,669,672,673,678,679,680,681,685,687,689,690,691,693,694,697,698,699,700,701,702,705,706,709,710,711,712,713,715,736,741,756,757,778,799,804,819,820,840,861 +0394_00163 10,11,12,13,14,19,20,21,22,144,145,179,180,182,186,187,189,193,194,200,207,284,285,287,309,333,334,335,336,338,340,342,345,347,348,353,367,368,375,381,406,407,417,431,435,442,447,491,525,557,564,568,572,583,600,611,615,618,638,640,641,661,662,663,664,679,680,681,682,689,690,691,697,698,699,700,701,702,709,710,711,712,713,777,778,798,799,819,820,840,861 +0394_00164 10,11,12,13,14,15,19,20,21,179,180,183,186,187,190,193,194,200,201,207,208,256,258,284,285,286,287,300,333,334,335,336,340,341,342,345,347,352,353,356,357,367,371,372,375,377,378,381,385,394,406,417,421,431,435,438,441,442,444,447,450,453,465,471,491,494,503,517,521,525,536,546,547,549,550,553,554,557,565,571,574,575,579,580,583,585,593,595,596,598,600,601,604,605,608,609,615,619,620,624,634,635,638,641,642,644,656,661,665,666,667,669,672,673,678,679,680,681,684,685,689,690,692,693,696,697,698,699,700,704,705,708,709,710,711,712,713,717,777,778,780,798,799,819,820 +0394_00165 10,11,12,13,14,19,20,21,179,180,183,186,187,193,194,200,201,207,208,256,284,285,287,309,333,334,335,336,340,342,345,347,353,356,357,367,371,372,375,381,382,383,385,406,407,417,421,431,435,441,442,444,447,453,471,491,499,517,521,525,536,542,543,549,553,554,557,565,568,571,572,574,575,579,580,583,585,591,595,596,600,604,607,609,615,618,619,620,635,638,641,642,652,656,661,663,664,665,667,668,669,672,673,678,679,680,681,685,689,690,693,697,698,699,700,705,709,710,711,712,713,715,777,778,798,799,819,820,825 +0394_00166 10,11,12,13,14,19,20,21,179,180,183,186,187,193,194,200,201,207,208,256,284,285,287,309,333,334,335,336,340,342,345,347,353,356,357,367,371,372,375,381,382,383,385,406,407,417,421,431,435,441,442,444,447,453,471,491,499,517,521,525,536,542,543,549,553,554,557,565,568,571,572,574,575,579,580,583,585,591,595,596,600,604,607,609,615,618,619,620,635,638,641,642,652,656,661,663,664,665,667,668,669,672,673,678,679,680,681,685,689,690,693,697,698,699,700,705,709,710,711,712,713,715,777,778,798,799,819,820,825 +0394_00167 10,11,12,13,14,19,20,21,144,145,179,180,186,187,193,194,200,201,207,208,256,284,285,287,309,333,334,335,336,340,342,345,347,353,356,357,367,371,372,375,381,382,383,385,406,407,417,421,431,435,441,442,444,447,453,471,491,499,517,521,525,536,542,543,549,553,554,557,565,568,571,572,574,575,579,580,583,585,591,595,596,600,604,607,609,615,618,619,620,635,638,641,642,652,656,661,663,664,665,667,668,669,672,673,678,679,680,681,685,689,690,693,697,698,699,700,705,709,710,711,712,713,715,777,778,798,799,819,820,825,840,861 +0394_00168 10,11,12,13,14,19,20,21,22,144,148,179,180,182,186,187,193,194,200,284,285,287,309,333,334,335,336,340,342,345,347,348,353,367,368,375,381,406,407,417,421,431,433,441,442,444,453,463,491,499,525,536,538,554,557,564,568,572,580,582,583,606,611,615,618,638,640,641,643,661,662,663,664,672,679,680,681,682,685,687,689,690,691,693,694,697,698,699,700,701,702,705,706,709,710,711,712,713,777,778,798,799,819 +0394_00169 10,11,12,13,14,19,20,21,179,180,183,186,187,193,194,200,201,207,208,256,284,285,287,309,333,334,335,336,340,342,345,347,353,356,357,367,371,372,375,381,385,406,407,417,421,431,433,435,441,442,444,447,453,471,491,494,517,521,525,536,549,553,554,557,565,571,574,575,579,580,583,585,595,596,598,600,604,605,609,615,618,619,620,624,635,638,641,642,656,661,665,667,669,672,673,678,679,680,681,685,687,689,690,693,697,698,699,700,705,709,710,711,712,713,777,778,798,799,819,820 +0394_00170 10,11,12,13,14,19,20,21,179,180,183,186,187,193,194,200,201,207,208,256,284,285,287,309,333,334,335,336,340,342,345,347,353,356,357,367,371,372,375,381,385,406,407,417,421,431,433,435,441,442,444,447,453,471,491,494,517,521,525,536,549,553,554,557,565,571,574,575,579,580,583,585,595,596,598,600,604,605,609,615,618,619,620,624,635,638,641,642,656,661,665,667,669,672,673,678,679,680,681,685,689,690,693,697,698,699,700,705,709,710,711,712,713,777,778,798,799,819,820 +0394_00171 10,11,12,13,14,19,20,21,179,180,183,186,187,190,193,200,256,258,284,285,287,309,333,334,336,342,345,353,356,357,371,372,375,382,383,385,407,417,421,431,433,435,442,444,447,471,491,494,499,517,521,525,536,542,549,553,554,557,565,571,574,575,576,579,580,582,583,585,591,596,598,600,604,607,609,618,619,620,624,626,635,638,640,641,642,643,652,654,656,661,665,668,669,672,678,679,680,681,685,689,690,691,693,694,697,698,699,700,702,705,706,709,710,711,713,715,735,741,757,778,798,804,820 +0394_00172 10,11,12,13,19,20,144,145,179,180,183,186,187,193,284,285,287,309,333,334,335,336,340,342,345,347,353,367,375,407,417,421,431,433,435,442,444,447,491,525,536,557,572,580,583,600,618,638,641,642,661,679,680,681,685,689,690,693,697,698,699,700,705,709,710,711,712,713,777,778,798,819,840,861 +0394_00173 10,11,12,13,19,20,144,145,179,180,183,186,187,193,284,285,287,309,333,334,335,336,340,342,345,347,353,367,375,407,417,421,431,433,435,442,444,447,491,525,536,554,557,572,580,583,600,618,638,641,661,672,679,680,681,685,689,690,693,697,698,699,700,705,709,710,711,712,713,777,798,819,840,861 +0394_00174 10,11,12,13,19,20,144,145,179,180,186,187,193,194,284,285,287,333,334,335,336,342,345,353,375,421,433,444,536,580,583,680,685,689,693,697,698,705,709,710,711,712,713,777,798,819,840,861 +0394_00175 10,11,12,13,14,19,20,21,22,31,284,285,287,309,315,333,334,336,340,342,345,347,353,367,375,381,406,407,408,412,417,421,426,435,441,442,444,447,453,457,491,517,525,536,557,565,568,572,580,583,600,615,618,638,640,641,661,663,664,665,679,680,681,685,689,690,693,697,698,699,705,709,710 +0394_00176 10,11,12,13,15,16,17,19,20,21,284,285,286,287,300,333,334,336,339,341,345,346,347,352,353,366,367,375,376,391,393,394,419,421,437,440,444,449,451,452,454,488,529,536,537,541,570,580,583,593,603,612,614,644,646,647,657,684,685,696,709,710 +0394_00177 10,11,12,13,14,19,20,21,22,31,284,285,287,309,315,333,340,342,345,347,353,367,375,381,406,407,408,412,417,421,426,435,441,442,444,447,453,457,491,517,525,536,557,568,572,580,583,600,615,618,638,640,641,661,663,664,679,680,681,685,689,690,693,697,699,705 +0394_00178 10,11,12,13,14,19,20,21,179,180,183,186,187,193,194,200,201,207,208,256,284,285,287,333,334,335,336,340,342,345,347,353,356,357,367,371,372,375,381,382,383,385,406,417,421,431,435,441,442,444,447,453,471,477,491,499,517,521,525,536,542,543,549,553,554,557,565,566,571,574,575,579,580,583,585,590,595,596,600,604,605,607,609,615,619,620,627,635,638,641,642,652,656,661,665,667,669,672,673,678,679,680,681,685,689,690,693,697,698,699,700,705,709,710,711,712,713,715,777,778,798,799,819,820 +0394_00179 10,11,12,13,14,19,20,21,22,31,284,285,287,309,315,333,340,342,345,347,353,367,375,381,406,407,408,412,417,421,426,435,441,442,444,447,453,457,491,517,525,536,557,568,572,580,583,600,615,618,638,640,641,661,663,664,679,680,681,685,689,690,693,697,699,705 +0394_00180 10,11,12,13,14,19,20,21,22,31,284,285,287,309,315,333,340,342,345,347,353,367,375,381,406,407,408,412,417,421,426,435,441,442,444,447,453,457,491,517,525,536,557,568,572,580,583,600,615,618,638,640,641,661,663,664,679,680,681,685,689,690,693,697,699,705 +0394_00181 10,11,12,13,14,19,20,21,22,31,284,285,287,309,315,333,340,342,345,347,353,367,375,381,406,407,408,412,417,421,426,435,441,442,444,447,453,457,491,517,525,536,557,568,572,580,583,600,615,618,638,640,641,661,663,664,679,680,681,685,689,690,693,697,699,705 +0394_00182 10,11,12,13,14,19,20,21,22,31,284,285,287,309,315,333,340,342,345,347,353,367,375,381,406,407,408,412,417,421,426,435,441,442,444,447,453,457,491,517,525,536,557,568,572,580,583,600,615,618,638,640,641,661,663,664,679,680,681,685,689,690,693,697,699,705 +0394_00183 10,11,12,13,14,19,20,21,22,31,284,285,287,309,315,333,340,342,345,347,353,367,375,381,406,407,408,412,417,421,426,435,441,442,444,447,453,457,491,517,525,536,557,568,572,580,583,600,615,618,638,640,641,661,663,664,679,680,681,685,689,690,693,697,699,705 diff --git a/processed_data/0394/0394_fingerprints_pubchem_isomeric_success.tsv b/processed_data/0394/0394_fingerprints_pubchem_isomeric_success.tsv new file mode 100644 index 000000000..d89bdd9cb --- /dev/null +++ b/processed_data/0394/0394_fingerprints_pubchem_isomeric_success.tsv @@ -0,0 +1,184 @@ +id bits.on +0394_00001 10,15,284,286,366,375,391,392,541 +0394_00002 10,15,284,285,286,300,333,339,341,345,346,352,366,375,394,529,644 +0394_00003 10,15,284,285,286,300,333,345,346,352,366,375,394,529,644 +0394_00004 10,11,15,19,284,285,286,287,309,345,346,347,352,353,366,367,375,391,392,407,541,567,572,660 +0394_00005 10,11,12,15,16,19,20,21,31,144,146,147,151,154,256,257,284,285,286,287,300,309,315,333,340,342,345,346,347,352,353,359,366,367,371,373,374,376,377,379,380,388,390,391,392,394,397,398,404,406,407,408,412,417,419,426,436,439,443,446,447,448,450,451,454,457,473,483,485,486,488,492,496,500,503,505,507,520,522,540,541,547,548,561,567,568,570,572,573,583,593,597,612,613,614,615,618,637,638,639,640,644,655,657,660,663,664,675,681,682,683,684,691,692,703 +0394_00006 10,11,15,19,20,284,285,286,287,309,333,340,342,345,346,347,352,353,366,367,375,381,391,392,407,421,441,444,453,536,541,567,572,580,582,593,614,618,638,640,643,660,683,686 +0394_00007 10,11,12,19,34,284,285,287,294,333,345,347,350,353,354,367,369,375,406,414,583,638,680,681,689,690,699 +0394_00008 10,11,12,13,19,20,21,22,144,145,179,182,284,285,287,309,333,334,336,340,342,345,347,348,353,367,368,381,406,407,417,421,433,435,441,442,444,447,453,491,517,525,536,557,564,568,572,580,583,600,611,615,618,638,640,641,642,661,662,663,664,679,680,681,682,685,689,690,691,693,694,695,697,699,701,702,705,707,709,710,711,713,861 +0394_00009 10,11,12,13,19,20,21,22,144,145,179,182,284,285,287,309,333,334,336,340,342,345,347,348,353,367,368,375,381,406,407,417,421,433,435,441,442,444,447,453,491,517,525,536,557,564,568,572,574,580,583,595,600,611,615,618,620,638,640,641,661,662,663,664,667,679,680,681,682,685,689,690,691,693,694,695,697,699,701,702,705,707,709,710,711,713,861 +0394_00010 10,11,12,13,19,20,21,22,179,180,182,186,256,284,285,287,309,333,334,340,342,345,347,348,353,356,357,367,368,371,372,375,381,382,383,385,406,407,417,431,435,442,447,471,477,491,499,517,521,525,542,543,545,549,553,557,564,565,566,568,571,572,574,575,579,583,585,590,595,596,600,604,605,607,609,611,615,618,619,620,621,627,631,633,635,638,640,641,642,652,656,661,662,663,664,665,667,669,678,679,680,681,682,689,690,691,697,699,700,701,709,710,711,715,736,762,778,799,825 +0394_00011 10,11,15,19,20,21,31,284,285,286,287,309,315,345,346,347,352,353,366,367,375,391,392,408,412,426,457,541,567,660 +0394_00012 10,11,12,15,19,20,21,31,284,285,286,287,309,315,333,340,342,345,346,347,352,353,366,367,375,391,392,407,408,412,426,457,541,567,568,572,618,640,660,664 +0394_00013 10,11,12,34,284,285,294,333,334,336,345,350,354,369,375,414,583,680,689,709,710,711 +0394_00014 10,11,12,34,284,285,294,333,345,350,354,369,375,413,508,587,659 +0394_00015 10,11,15,19,20,284,285,286,287,300,309,333,339,341,345,346,352,353,366,375,381,394,407,421,441,444,453,529,536,537,567,580,583,593,618,638,644,680,681,684,685,689,690,693,699,705 +0394_00016 10,11,15,19,20,284,285,286,287,333,345,346,352,353,366,375,381,391,392,421,441,444,453,536,541,580,593,614,638,683,686 +0394_00017 10,11,15,19,20,284,285,286,287,345,346,347,352,353,366,367,375,381,391,392,406,421,441,444,453,541,567,615,616,660 +0394_00018 10,15,19,20,34,284,285,286,294,300,309,345,346,350,352,354,366,369,394,409,415,458,459,460,466,529,644 +0394_00019 10,11,15,19,20,21,284,285,286,287,300,309,333,345,346,352,353,366,381,391,393,394,407,421,441,444,453,529,536,537,541,567,581,603,614,618,639,644,657,660 +0394_00020 10,11,15,19,20,21,284,285,286,287,300,309,333,339,341,345,346,347,352,353,366,367,375,381,391,393,394,407,421,440,441,444,452,453,529,536,537,541,567,572,582,603,618,640,643,644,646,647,657,660 +0394_00021 10,11,15,19,20,21,284,285,286,287,300,309,333,339,341,345,346,352,353,366,375,381,391,393,394,407,421,441,444,453,529,536,537,541,567,580,581,603,614,618,638,639,644,660,682,687,688 +0394_00022 10,11,15,19,20,21,284,285,286,287,300,309,333,339,341,345,346,352,353,366,381,394,407,421,441,444,453,529,536,537,567,580,583,593,618,638,644,681,683,685,686,691,694,695 +0394_00023 10,11,15,19,20,21,284,285,286,287,300,309,333,339,341,345,346,347,352,353,366,367,375,381,394,406,407,421,441,444,453,529,536,537,567,582,615,616,618,640,643,644 +0394_00024 10,11,15,16,19,144,146,147,284,285,286,287,300,345,346,352,353,366,375,376,391,392,393,394,419,421,440,444,451,452,489,520,537,541,561,570,597,603,612,637,644,648,655 +0394_00025 10,15,19,20,284,285,286,287,300,309,333,345,346,352,353,366,381,394,407,421,441,444,453,529,536,581,618,639,644 +0394_00026 10,15,19,20,284,285,286,287,300,309,345,346,352,353,366,375,381,391,393,394,407,421,441,444,453,529,537,541,567,603,660 +0394_00027 10,15,19,20,284,285,286,287,300,309,333,339,341,345,346,352,353,366,375,381,394,407,421,441,444,453,529,536,537,567,618,644 +0394_00028 10,11,15,19,20,144,146,147,179,181,182,284,285,286,287,300,309,333,339,340,341,342,345,346,347,352,353,366,367,391,393,394,407,529,541,567,572,583,593,614,618,638,639,644,657,660,680,681,682,684,689,690,691,699,702 +0394_00029 10,11,15,19,20,284,285,286,287,300,309,333,334,339,341,345,346,352,353,366,375,381,394,407,417,421,431,441,442,444,447,453,465,491,529,536,537,557,567,580,583,593,600,618,638,641,642,680,681,684,685,690,693 +0394_00030 10,11,12,15,19,20,179,180,284,285,286,287,300,309,333,334,336,345,346,352,353,366,381,394,407,421,441,444,453,529,536,580,583,593,618,638,644,680,681,684,685,689,690,693,699,700,705,709,710,711,777 +0394_00031 10,11,12,15,16,17,19,20,21,284,285,286,287,300,309,333,334,337,339,341,345,346,352,353,366,375,376,381,391,392,393,394,407,421,440,441,444,452,453,529,536,537,541,561,570,580,581,593,612,614,618,637,638,639,644,646,647,648,655,657,683,686,687,688 +0394_00032 10,11,12,19,20,34,284,285,287,294,333,345,347,350,353,354,367,369,375,381,406,414,421,441,444,453,536,580,583,615,638,680,681,690 +0394_00033 10,11,12,19,20,34,284,285,287,294,333,345,347,350,353,354,367,369,375,381,406,414,421,441,444,453,536,580,583,615,638,680,681,690 +0394_00034 10,11,12,15,19,20,21,284,285,286,287,333,340,342,345,346,347,352,353,366,367,375,381,391,392,406,421,441,444,453,536,541,567,580,582,593,614,615,616,638,640,643,660,683,686 +0394_00035 10,11,12,19,20,21,22,34,179,180,182,186,256,284,285,287,309,333,334,340,342,345,347,348,353,356,357,367,368,371,372,375,381,382,383,385,406,407,409,417,431,435,442,447,459,460,471,477,491,499,517,521,525,542,543,549,553,557,564,565,566,568,571,572,574,575,579,583,585,590,595,596,600,604,605,607,609,611,615,618,619,620,627,635,638,640,641,642,652,656,661,662,663,664,665,667,669,678,679,680,681,682,689,690,691,699,701,702,709,710,711,715,778 +0394_00036 10,11,15,19,20,144,146,147,284,285,286,287,300,333,345,346,347,352,353,366,367,375,391,393,394,406,421,440,444,452,529,536,541,560,580,593,614,638,644,646,647,657,683,686,687 +0394_00037 10,11,15,19,20,21,284,285,286,287,300,309,333,339,341,345,346,347,352,353,366,367,375,381,394,406,407,421,441,444,453,529,536,537,567,580,615,618,638,639,644,682,687 +0394_00038 10,11,15,19,20,21,284,285,286,287,300,309,333,339,341,345,346,352,353,366,375,381,391,393,394,407,421,441,444,453,529,536,537,541,567,580,583,593,603,614,618,638,644,660,681,683,685,686,691,694,695 +0394_00039 10,11,12,15,16,17,19,20,21,31,144,146,147,151,154,179,181,182,256,257,258,259,284,285,286,287,300,309,315,333,340,341,342,345,346,347,352,353,356,358,359,360,366,367,374,376,377,378,379,380,385,387,388,389,390,391,392,394,397,398,404,406,407,408,412,417,419,426,432,438,439,442,443,448,450,451,454,457,465,473,483,485,486,488,492,496,500,505,507,520,522,524,531,539,541,546,548,550,556,561,567,568,570,572,573,583,586,593,594,597,602,612,613,614,615,618,622,629,637,638,639,640,655,657,658,660,663,664,675,681,682,683,684,691,692,703 +0394_00040 10,11,12,15,16,17,19,20,21,31,144,146,147,151,154,179,181,182,256,257,258,259,284,285,286,287,300,309,315,333,340,341,342,345,346,347,352,353,356,358,359,360,366,367,374,376,377,378,379,380,385,387,388,389,390,391,392,394,397,398,404,406,407,408,412,417,419,426,432,438,439,442,443,448,450,451,454,457,465,473,483,485,486,488,492,496,500,505,507,520,522,524,531,539,541,546,548,550,556,561,567,568,570,572,573,583,586,593,594,597,602,612,613,614,615,618,622,629,637,638,639,640,655,657,658,660,663,664,675,681,682,683,684,691,692,703 +0394_00041 10,11,12,15,16,17,19,20,21,31,144,146,147,151,154,179,181,182,256,257,258,259,284,285,286,287,300,309,315,333,340,341,342,345,346,347,352,353,356,358,359,360,366,367,374,376,377,378,379,380,385,387,388,389,390,391,392,393,394,397,398,400,401,404,406,407,408,412,417,419,421,426,432,438,439,442,443,448,450,451,452,454,457,465,473,483,485,486,488,489,492,496,500,505,507,520,522,524,528,531,539,541,546,548,550,556,561,568,570,572,573,583,586,593,594,597,602,612,613,614,615,618,622,629,637,638,639,640,646,648,655,657,658,663,664,675,681,683,684,691,692,703 +0394_00042 10,11,12,15,16,17,19,20,21,31,144,146,147,151,154,179,181,182,256,257,258,259,284,285,286,287,300,309,315,333,340,341,342,345,346,347,352,353,356,358,359,360,366,367,374,376,377,378,379,380,385,387,388,389,390,391,392,394,397,398,404,406,407,408,412,417,419,426,432,438,439,442,443,448,450,451,454,457,465,473,483,485,486,488,492,496,500,505,507,520,522,524,531,539,541,546,548,550,556,561,567,568,570,572,573,583,586,593,594,597,602,612,613,614,615,618,622,629,637,638,639,640,655,657,658,660,663,664,675,681,682,683,684,691,692,703 +0394_00043 10,11,12,15,16,17,19,20,21,31,144,146,147,151,154,179,181,182,256,257,258,259,284,285,286,287,300,309,315,333,340,341,342,345,346,347,352,353,356,358,359,360,366,367,374,376,377,378,379,380,382,385,387,388,389,390,391,392,393,394,397,398,400,401,404,406,407,408,412,417,419,421,426,432,438,439,440,442,443,444,448,450,451,452,454,457,465,473,483,485,486,488,489,492,494,495,496,500,505,507,520,522,524,528,531,536,537,539,541,546,548,550,554,556,561,568,570,572,573,581,583,586,593,594,597,602,603,612,613,614,615,618,622,625,629,637,638,639,640,648,655,657,658,663,664,674,675,681,683,684,691,692,703 +0394_00044 10,11,15,19,20,284,285,287,302,333,345,347,353,367,375,402,424,456,583,638,681 +0394_00045 10,11,15,19,20,284,285,286,287,300,309,333,334,337,341,345,352,353,366,375,381,391,393,394,407,421,441,444,453,529,536,537,541,567,603,618,644,660 +0394_00046 10,11,15,19,20,284,285,286,287,300,309,333,345,346,352,353,366,381,394,407,421,441,444,453,529,536,580,583,593,618,638,644,681,684,685,692,696 +0394_00047 10,11,15,19,20,284,285,286,287,300,309,333,334,336,339,341,345,346,352,353,366,375,381,394,407,421,441,444,453,529,536,537,567,580,618,638,644,709 +0394_00048 10,11,15,19,20,284,285,286,287,300,309,333,339,341,345,346,352,353,366,375,381,394,407,421,441,444,453,529,536,537,567,580,583,593,618,638,644,681,685 +0394_00049 10,11,34,284,285,294,333,345,350,354,369,375,413,508,659 +0394_00050 10,11,34,284,285,294,333,345,350,354,369,375,414,583,680 +0394_00051 10,11,34,284,285,294,333,345,350,354,369,375,413,508,587,659 +0394_00052 10,11,15,16,19,179,181,182,256,257,284,285,286,287,300,333,345,346,352,356,359,366,371,372,373,374,376,377,379,380,385,388,390,391,393,394,397,400,401,404,417,419,421,435,436,439,442,443,446,447,448,450,451,452,454,465,473,483,485,488,489,492,496,503,505,507,517,520,522,524,528,531,539,540,541,546,547,550,556,561,573,577,586,594,597,602,614,622,629,637,644,646,647,648,655,658,675 +0394_00053 10,11,12,15,16,17,19,20,144,146,147,179,181,182,256,257,258,259,284,285,286,287,300,309,333,334,336,341,345,346,347,352,353,356,358,359,360,366,367,374,376,377,378,379,380,382,385,387,388,389,390,391,392,393,394,397,398,400,401,404,407,417,419,421,432,438,439,440,442,443,444,448,450,451,452,454,465,473,483,485,486,488,489,492,494,495,496,500,505,507,520,522,524,528,531,536,537,539,541,546,548,550,554,556,561,570,572,573,581,586,593,594,597,602,603,612,614,618,622,625,629,637,638,640,648,655,657,658,674,675,683,709 +0394_00054 10,11,15,19,20,34,284,285,286,287,294,300,309,333,339,341,345,346,350,352,353,354,366,369,375,381,394,407,413,421,441,444,453,508,529,536,537,567,580,587,618,638,644 +0394_00055 10,11,12,15,16,19,20,21,284,285,286,287,300,309,333,334,336,339,341,345,346,352,353,366,375,381,391,393,394,407,421,440,441,444,452,453,529,536,537,541,567,570,580,583,593,603,612,614,618,638,644,646,647,657,660,681,683,684,685,686,691,694,695,709,710 +0394_00056 10,11,12,15,16,19,20,21,284,285,286,287,300,309,333,334,336,339,341,345,346,352,353,366,375,381,391,393,394,407,421,440,441,444,452,453,529,536,537,541,567,570,580,583,593,603,612,614,618,638,644,646,647,657,660,681,683,684,685,686,691,694,695,709,711 +0394_00057 10,11,12,15,19,20,21,144,146,147,179,181,182,284,285,286,287,309,333,339,340,341,342,345,346,347,352,353,366,367,375,391,392,407,541,567,568,572,583,593,614,618,638,639,640,657,660,664,680,681,682,683,684,689,690,691,692,699,702,703,704 +0394_00058 10,11,12,19,20,21,179,180,185,186,187,193,256,258,284,285,287,309,333,334,340,342,345,347,353,356,357,367,371,372,382,383,385,406,407,417,431,435,442,447,471,477,491,499,521,525,542,543,545,549,553,557,565,566,568,571,572,574,575,576,579,583,585,590,591,595,596,600,604,605,607,609,615,618,619,620,621,627,632,633,635,638,640,641,642,652,654,656,661,663,664,665,667,668,669,678,679,680,681,682,689,690,691,697,698,699,700,701,702,709,710,711,715,736,741,757,762,778,799,804,820,825 +0394_00059 10,11,12,13,14,19,20,21,22,179,180,183,185,186,187,190,192,193,200,207,256,258,284,285,287,309,333,334,340,342,345,347,353,356,357,367,371,372,375,381,382,383,385,386,406,407,417,421,431,433,435,441,442,444,447,453,471,491,494,499,521,525,536,542,543,549,553,554,557,565,571,574,575,576,579,580,582,583,585,589,591,595,596,598,604,605,607,609,615,618,619,620,624,635,638,640,641,642,643,652,654,656,661,665,667,668,669,672,673,678,679,680,681,682,685,687,688,689,690,691,693,694,697,698,699,700,701,702,705,706,709,710,711,713,714,720,735,736,756,757,777,783,798,799,819,820 +0394_00060 10,11,15,16,19,179,181,182,256,257,284,285,286,287,333,341,342,345,346,352,353,356,358,359,366,371,373,374,375,377,388,391,397,404,417,419,421,432,433,436,438,442,443,444,446,447,448,450,454,473,483,486,491,492,494,495,496,500,503,507,517,522,524,536,537,539,540,541,546,547,548,554,557,570,571,578,581,586,593,603,612,614,625,657,658,666,673,674 +0394_00061 10,11,15,16,19,179,181,182,256,257,284,285,286,287,300,333,334,345,346,352,353,356,357,359,366,371,372,373,374,377,385,388,391,394,397,404,417,419,421,431,435,436,440,442,443,444,446,447,448,450,452,454,465,471,473,483,491,492,494,496,503,507,517,521,522,524,525,531,536,539,540,541,546,547,550,553,554,556,557,565,571,577,578,579,580,581,583,585,586,593,594,596,598,600,601,604,608,609,614,619,624,625,629,634,635,641,657,658,661,665,666,669,672,673,674,678,679,684,685,696,709,710 +0394_00062 10,11,15,16,17,19,144,146,147,179,181,182,256,257,258,259,284,285,286,287,300,333,341,352,353,356,358,359,360,366,374,376,377,378,379,380,382,385,387,388,389,390,391,393,394,397,400,401,404,417,419,421,432,438,439,440,442,443,444,448,450,451,452,454,465,473,483,485,486,488,489,492,494,495,496,500,505,507,520,522,524,528,529,531,536,537,539,541,546,548,550,554,556,561,570,573,581,586,594,597,602,603,612,614,622,625,629,637,647,648,655,658,674,675 +0394_00063 10,11,15,16,17,19,144,146,147,179,181,182,256,257,258,259,284,285,286,287,300,301,333,334,345,346,352,353,356,357,359,360,366,371,373,374,376,377,379,380,382,385,386,388,389,390,391,393,394,395,397,399,400,401,404,417,419,421,423,431,436,439,440,442,443,444,446,447,448,450,451,452,454,465,468,473,478,483,485,487,488,489,492,494,496,497,505,507,516,518,520,522,523,524,528,529,531,536,539,541,546,550,554,556,561,573,577,581,586,594,597,602,614,617,622,625,629,637,645,647,648,655,658,673,674,675 +0394_00064 10,11,12,13,19,20,21,22,144,145,179,180,183,186,187,190,193,194,197,200,207,256,258,284,285,287,309,333,334,335,336,340,342,345,347,353,356,357,367,371,372,375,382,383,385,407,417,421,431,433,435,442,444,447,471,491,494,499,521,525,536,542,543,549,553,554,557,565,571,572,574,575,576,579,580,582,583,585,589,591,596,598,600,604,607,609,618,619,620,624,626,635,638,640,641,642,643,652,656,661,665,668,669,672,678,679,680,681,682,685,687,688,689,690,691,693,694,695,697,698,699,700,702,705,706,707,709,710,711,712,713,714,720,735,736,756,757,777,783,798,799,819,820,840,841,861,862 +0394_00065 10,11,12,13,19,20,21,22,179,180,182,186,187,193,194,200,256,258,260,284,285,287,309,333,334,340,342,345,347,348,353,356,357,367,368,371,372,381,382,383,385,406,407,417,421,431,435,441,442,444,447,453,471,477,491,494,499,517,521,525,536,542,543,545,549,553,554,557,564,565,566,568,571,572,574,575,576,579,580,583,585,590,591,595,596,598,600,604,605,607,609,611,615,618,619,620,621,624,627,631,632,633,635,638,640,641,642,652,654,656,661,662,663,664,665,667,668,669,672,673,678,679,680,681,682,685,687,689,690,691,693,694,699,700,701,702,705,706,709,710,711,715,736,741,762,778,799,804,825 +0394_00066 10,11,12,19,20,21,34,35,144,147,284,285,287,294,333,334,340,342,345,347,350,353,354,367,369,375,381,406,413,417,421,431,441,442,444,453,480,508,536,554,574,582,589,595,615,640,643,667 +0394_00067 10,11,12,19,20,21,22,179,180,186,187,256,258,284,285,287,309,333,334,342,345,353,356,357,371,372,381,382,383,385,406,407,417,421,431,435,441,442,444,447,453,471,477,491,494,499,517,521,525,536,542,543,545,549,553,554,557,565,566,568,571,574,575,576,579,580,582,583,585,590,591,595,596,598,600,604,605,607,609,615,618,619,620,621,623,624,626,627,632,633,635,638,640,641,642,643,652,654,656,661,664,665,667,668,669,672,673,678,679,680,681,682,685,687,689,690,691,693,694,699,700,701,702,705,706,709,710,711,715,736,741,757,762,778,799,804,820,825 +0394_00068 10,11,34,284,285,294,333,345,350,354,369,375,414,583,680,689 +0394_00069 10,11,34,284,285,294,333,345,350,354,369,375,414,583,680,689 +0394_00070 10,11,15,19,20,284,285,286,287,300,309,333,334,336,339,341,345,346,352,353,366,375,381,394,407,421,441,444,453,529,536,537,567,580,583,593,618,638,644,681,685,709,710 +0394_00071 10,11,15,19,20,284,285,286,287,300,309,333,334,336,339,341,345,346,352,353,366,375,381,394,407,421,441,444,453,529,536,537,567,580,583,593,618,638,644,681,685,709,711 +0394_00072 10,11,12,15,19,20,21,284,285,286,287,300,309,333,334,336,338,339,341,342,345,346,352,353,366,375,381,391,393,394,406,407,421,441,444,452,453,529,536,537,541,560,567,580,583,593,603,613,614,618,638,644,646,647,660,681,685,709,710 +0394_00073 10,11,12,15,19,20,21,284,285,286,287,333,340,342,345,346,347,352,353,366,367,375,381,391,392,406,421,441,444,453,536,541,567,580,582,593,614,615,616,638,640,643,660,683,686 +0394_00074 10,11,12,15,19,20,21,284,285,286,287,333,334,336,340,342,345,346,347,352,353,366,367,375,381,391,392,406,421,441,444,453,536,541,567,580,582,593,614,615,616,638,640,643,660,683,686 +0394_00075 10,11,12,15,16,17,19,20,34,284,285,286,287,294,300,309,333,339,341,345,346,350,352,353,354,366,369,375,376,381,391,393,394,407,413,419,421,440,441,444,451,452,453,454,488,508,529,536,537,541,567,570,580,583,587,593,603,612,614,618,638,644,646,647,657,660,681,684,685,692,696 +0394_00076 10,11,12,19,20,34,284,285,287,294,333,345,347,350,353,354,367,369,375,381,406,413,421,441,444,453,508,536,580,583,587,615,638,680,681,685,690,693 +0394_00077 10,11,12,19,20,21,22,284,285,287,309,345,347,353,367,406,407,568,572,615,663,664 +0394_00078 10,11,12,13,15,16,19,20,144,146,147,151,153,154,179,180,181,182,184,185,186,193,256,257,258,284,285,286,287,300,333,334,339,341,345,346,352,353,356,357,358,359,366,371,372,375,377,378,385,386,387,388,391,392,393,394,397,400,401,404,417,419,421,431,432,435,438,440,442,443,444,447,450,452,454,465,471,473,483,491,496,503,507,517,521,524,525,528,531,536,537,539,540,541,546,547,550,553,556,557,565,570,571,577,578,579,580,583,585,586,593,596,600,601,603,604,608,609,612,614,619,629,634,635,641,644,646,647,657,658,661,665,666,669,678,679,680,684,685,689,693,696,697,698,705,708,709,710,711,713,759,822 +0394_00079 10,11,12,13,19,20,21,22,179,180,182,186,189,193,284,285,287,309,333,334,336,338,340,342,345,347,348,353,367,368,375,381,406,407,564,568,572,583,611,615,618,638,640,662,663,664,680,681,682,689,690,691,697,698,699,700,701,702,709,710,711,713,777,778,783,799,804,820,825 +0394_00080 10,11,12,13,19,20,21,22,179,180,182,186,189,193,284,285,287,309,333,334,338,340,342,345,347,348,353,367,368,375,381,406,407,564,568,572,583,611,615,618,638,640,662,663,664,680,681,682,689,690,691,697,698,699,700,701,702,709,710,711,713,777,778,783,799,804,820,825 +0394_00081 10,11,12,13,19,20,21,22,179,180,182,186,189,193,284,285,287,309,333,334,336,338,340,342,345,347,348,353,367,368,375,381,406,407,564,568,572,583,611,615,618,638,640,662,663,664,680,681,682,689,690,691,697,698,699,700,701,702,709,710,711,713,777,778,799,804,820,825 +0394_00082 10,11,12,13,19,20,21,22,179,180,182,186,284,285,287,309,333,334,336,338,340,342,345,347,348,353,367,368,375,381,406,407,417,431,442,447,491,557,564,568,572,574,583,600,611,615,618,638,640,641,662,663,664,668,680,681,682,689,690,691,697,698,699,700,701,702,709,710,711,777,778,799,820,825 +0394_00083 10,11,12,13,19,20,21,22,179,180,182,186,189,193,284,285,287,309,333,334,336,338,340,342,345,347,348,353,367,368,375,381,406,407,564,568,572,583,611,615,618,638,640,662,663,664,680,681,682,689,690,691,697,698,699,700,701,702,709,710,711,713,777,778,799,820,825 +0394_00084 10,11,12,13,19,20,21,22,144,147,179,182,284,285,287,309,333,334,338,340,342,345,347,348,353,367,368,375,381,406,407,417,435,442,447,491,517,557,564,568,572,574,583,595,611,615,618,638,640,641,642,662,663,664,667,680,681,682,689,690,691,698,699,700,701,702,709,710 +0394_00085 10,11,12,13,19,20,21,22,116,117,144,145,179,182,284,285,287,309,333,334,335,336,338,340,342,345,347,348,353,367,368,375,381,406,407,564,568,572,583,611,615,618,638,640,662,663,664,680,681,682,689,690,691,697,698,699,700,701,702,709,710,711,712,713,777,778,799,804,820,840,841,846,861,862 +0394_00086 10,11,12,13,19,20,21,22,144,145,151,152,179,182,284,285,287,309,333,334,335,336,340,342,345,347,348,353,367,368,375,381,406,407,564,568,572,583,611,615,618,638,640,662,663,664,680,681,682,689,690,691,697,698,699,700,701,702,709,710,711,712,713,777,783,798,799,819,820,840,841,846,861,862 +0394_00087 10,11,12,15,19,20,21,284,285,286,287,333,334,336,340,342,345,346,347,352,353,366,367,375,381,391,392,406,421,441,444,453,536,541,567,580,582,593,614,615,616,638,640,643,660,683,686,709 +0394_00088 10,11,12,13,15,19,20,21,34,284,285,286,287,294,300,309,333,340,342,345,346,347,350,352,353,354,366,367,369,375,391,393,394,407,409,415,417,421,435,440,442,444,447,452,458,459,460,466,491,517,525,529,536,541,557,565,572,574,580,583,593,600,614,618,620,638,641,644,646,647,657,661,665,668,679,680,681,684,685,689,690 +0394_00089 10,11,12,13,15,19,20,21,34,284,285,286,287,294,300,309,333,340,342,345,346,347,350,352,353,354,366,367,369,375,391,393,394,407,409,415,417,421,435,440,442,444,447,452,458,459,460,466,491,517,525,529,536,541,557,565,572,574,580,583,593,600,614,618,620,641,642,644,646,647,657,661,665,668,679,680,684,685 +0394_00090 10,11,12,13,19,20,21,179,180,185,186,187,192,193,200,256,258,284,285,287,309,333,334,336,338,342,345,347,353,356,357,367,371,372,375,382,383,385,406,407,417,431,435,442,447,471,477,491,499,517,521,525,542,543,549,553,557,565,566,571,574,575,576,579,583,585,590,591,595,596,600,604,605,607,609,615,618,619,620,621,627,633,635,638,640,641,642,652,654,656,661,665,667,668,669,678,679,680,681,682,689,690,691,697,698,699,700,701,702,709,710,711,713,715,735,741,757,778,798,804,820 +0394_00091 10,11,12,13,15,19,20,21,34,144,145,179,180,186,187,193,194,284,285,286,287,294,300,309,333,334,335,336,340,342,345,346,347,350,352,353,354,366,367,369,375,391,393,394,407,409,415,421,440,444,452,458,459,460,466,529,536,541,568,572,580,583,593,614,618,638,644,646,647,657,664,680,681,682,684,685,689,690,691,693,697,698,699,700,702,705,709,710,711,712,713,777,778,798,799,819,820,825,840,861 +0394_00092 10,11,12,13,15,19,20,21,34,144,145,179,180,186,187,193,194,284,285,286,287,294,300,309,333,334,335,336,340,342,345,346,347,350,352,353,354,366,367,369,375,391,393,394,407,409,415,421,440,444,452,458,459,460,466,529,536,541,572,580,583,593,614,618,638,644,646,647,657,680,681,684,685,689,690,691,693,697,698,699,700,702,705,709,710,711,712,713,777,778,798,799,819,820,840,861 +0394_00093 10,11,12,13,19,20,21,22,144,147,179,182,183,186,284,285,287,309,333,334,335,338,340,342,345,347,348,353,367,368,375,381,406,407,417,421,431,433,435,442,444,447,491,525,536,554,557,564,568,572,574,580,583,600,611,615,618,620,638,640,641,661,662,663,664,668,672,679,680,681,682,685,687,689,690,691,693,697,698,699,700,701,702,705,709,710,711,712,713 +0394_00094 10,11,12,13,19,20,21,22,144,147,179,182,183,186,284,285,287,309,333,334,335,338,340,342,345,347,348,353,367,368,375,381,406,407,417,431,435,442,447,491,517,525,557,564,568,572,574,583,595,600,611,615,618,620,638,640,641,661,662,663,664,667,668,679,680,681,682,689,690,691,701,702,709,710,711,712,713 +0394_00095 10,11,12,13,19,20,21,22,179,182,186,189,284,285,287,309,333,334,336,340,342,345,347,348,353,367,368,375,381,406,407,417,431,435,442,447,491,525,557,564,568,572,583,600,611,615,618,638,640,641,661,662,663,664,679,680,681,682,690,691,701,702,709,710,711 +0394_00096 10,11,12,13,15,16,19,20,179,180,186,187,256,258,284,285,286,287,300,309,333,334,339,340,341,342,345,346,347,352,353,356,357,366,367,371,372,375,382,383,385,391,393,394,407,417,421,431,435,440,442,444,447,452,465,471,491,494,499,517,521,525,529,536,541,542,543,549,550,553,554,557,565,567,571,572,574,575,579,580,582,583,585,591,593,596,598,600,604,607,608,609,614,618,619,620,624,626,634,635,638,639,641,642,643,644,652,656,657,660,661,665,668,669,672,673,678,679,680,681,684,685,689,690,691,692,693,694,697,698,699,702,705,706,709,710,711,715,735,757,778,798,820 +0394_00097 10,11,12,13,15,19,20,21,31,284,285,286,287,300,309,315,333,340,342,345,346,347,352,353,366,367,375,381,394,406,407,408,412,417,421,426,435,441,442,444,447,453,457,491,517,525,529,536,557,567,568,572,580,600,615,638,640,641,644,661,663,664,679 +0394_00098 10,11,12,13,15,19,20,21,31,284,285,286,287,300,309,315,333,340,342,345,346,347,352,353,366,367,375,381,394,406,407,408,412,417,421,426,435,441,442,444,447,453,457,491,517,525,529,536,557,567,568,572,580,600,615,618,638,640,641,644,661,663,664,679 +0394_00099 10,11,12,13,14,15,16,17,19,20,21,144,146,147,151,153,154,158,160,161,165,167,168,256,257,258,259,260,261,262,263,284,285,286,287,300,309,333,334,341,345,352,353,356,357,358,359,375,377,381,385,388,391,393,394,397,400,401,404,407,417,419,421,431,432,435,438,441,442,443,444,447,450,453,454,465,471,473,483,491,496,507,517,521,524,525,528,531,536,539,540,546,550,553,556,557,565,571,578,579,580,583,585,586,593,594,596,601,604,608,609,614,618,619,629,634,635,638,641,644,657,658,661,665,666,669,678,679,680,681,684,685,689,690,692,693,696,697,698,699,700,703,704,705,708,709,710,711,713 +0394_00100 10,11,12,13,14,19,20,21,22,179,182,186,189,284,285,287,309,333,334,338,340,342,345,347,348,353,367,368,375,381,406,407,417,431,435,442,447,491,517,525,557,564,568,572,574,583,595,600,611,615,618,638,640,641,661,662,663,664,667,679,680,681,682,689,690,691,698,701,702,709,710 +0394_00101 10,11,12,19,20,21,179,182,284,285,287,309,333,340,342,345,347,348,353,367,368,375,381,406,407,421,433,444,536,564,568,572,580,582,583,611,615,618,638,640,643,662,663,664,680,681,682,685,689,690,691,693,697,699,701,702 +0394_00102 10,11,12,13,15,19,20,21,31,284,285,286,287,300,309,315,333,340,342,345,346,347,352,353,366,367,375,381,394,406,407,408,412,417,421,426,435,441,442,444,447,453,457,491,517,525,529,536,557,567,568,572,580,583,600,615,638,640,641,644,661,663,664,679,680,681,685,689,690,693,697,699,705 +0394_00103 10,11,12,13,15,19,20,21,31,284,285,286,287,300,309,315,333,340,342,345,346,347,352,353,366,367,375,381,394,406,407,408,412,417,421,426,435,441,442,444,447,453,457,491,517,525,529,536,557,567,568,572,580,583,600,615,618,638,640,641,644,661,663,664,679,680,681,685,689,690,693,697,699,705 +0394_00104 10,11,12,15,19,20,179,180,184,185,186,256,284,285,286,287,333,334,342,345,346,352,353,356,357,366,367,371,372,375,382,383,385,391,392,406,417,431,435,442,447,465,471,477,491,499,521,525,541,542,543,545,549,550,553,557,565,566,568,571,574,575,579,583,585,590,593,595,596,600,604,605,607,608,609,614,619,620,627,629,631,634,635,638,641,642,652,656,657,661,663,665,667,669,678,679,680,681,683,684,689,690,692,697,699,700,703,709,710,711,713,715,736,756,762,778,799,819,825 +0394_00105 10,11,12,15,19,20,144,146,147,179,180,256,284,285,286,287,309,333,334,340,341,342,345,346,347,352,353,356,357,366,367,371,372,375,382,383,385,391,392,406,407,417,431,435,442,447,471,491,499,517,521,525,541,542,543,549,553,557,565,567,571,574,575,579,583,585,591,593,595,596,600,604,605,607,608,609,613,614,615,616,618,619,620,635,638,641,642,652,656,657,660,661,665,667,668,669,678,679,680,681,684,689,690,691,697,699,701,702,709,710,711,715,778 +0394_00106 10,11,12,15,19,20,179,180,256,284,285,286,287,300,333,334,336,341,345,347,352,353,356,357,366,367,371,372,375,377,378,381,385,391,393,394,406,417,421,431,435,438,441,442,444,447,450,453,465,471,491,494,496,503,517,521,525,529,536,541,546,547,549,550,553,554,557,565,571,574,575,579,580,581,583,585,586,593,595,596,598,600,601,604,605,608,609,614,615,619,620,624,625,629,634,635,638,639,641,642,644,656,658,661,665,666,667,669,672,673,674,678,679,680,681,684,685,689,690,693,699,705,709,710,711,759,822 +0394_00107 10,11,12,15,19,20,144,146,147,149,150,151,256,257,284,285,286,287,309,333,334,340,341,342,345,346,347,352,353,356,357,358,359,366,367,375,377,385,388,391,392,397,398,404,407,417,419,421,431,432,433,438,442,443,444,450,454,463,465,471,473,483,491,494,495,496,507,521,522,524,525,531,536,537,538,539,540,541,546,550,553,554,556,557,565,571,572,578,579,580,583,585,586,593,596,598,601,603,604,608,609,614,618,624,629,634,635,638,639,641,642,656,657,658,661,665,666,669,672,678,679,680,681,684,685,689,690,693,696,697,698,699,700,705,708,709,710,711,713 +0394_00108 10,11,12,13,19,20,21,284,285,287,309,333,340,342,345,347,353,367,375,381,407,417,421,435,441,442,444,447,453,491,517,525,536,557,565,572,574,580,583,600,618,620,638,641,642,661,665,668,679,680,681,685,690,691,693,694,702,706 +0394_00109 10,11,12,13,19,20,21,179,180,183,186,187,193,284,285,287,309,333,334,335,336,338,342,345,353,375,381,407,417,421,431,433,435,441,442,444,447,453,491,525,536,554,557,574,580,583,600,618,620,638,641,661,668,672,673,679,680,681,685,687,689,690,693,697,698,699,700,705,709,710,711,712,713,777,778,798,799,819,820 +0394_00110 10,11,12,13,19,20,21,144,148,284,285,287,309,333,334,336,342,345,353,375,381,407,417,421,433,435,441,442,444,447,453,491,517,525,536,554,557,580,583,600,618,638,641,661,672,673,679,680,681,685,689,693,697,698,705,709,710,711,713 +0394_00111 10,11,12,13,19,20,21,144,148,284,285,287,309,333,334,336,340,342,345,347,353,367,375,381,407,417,421,431,433,435,441,442,444,447,453,491,517,525,536,557,565,572,574,580,583,600,618,620,638,641,661,665,668,679,680,681,685,689,690,709,710,711 +0394_00112 10,11,12,13,19,20,21,284,285,287,309,333,340,342,345,347,353,367,375,381,407,417,421,435,441,442,444,447,453,491,517,525,536,557,565,568,572,574,580,583,600,618,620,638,641,642,661,664,665,668,679 +0394_00113 10,11,12,13,19,20,21,284,285,287,309,333,340,342,345,347,353,367,375,381,407,417,421,435,441,442,444,447,453,491,517,525,536,557,565,568,572,574,580,583,600,618,620,638,641,642,661,664,665,668,679 +0394_00114 10,11,12,13,19,20,21,144,145,179,180,183,186,187,193,284,285,287,309,333,334,335,336,340,342,345,347,353,367,375,381,407,417,421,431,433,435,441,442,444,447,453,491,525,536,554,557,572,580,582,583,600,618,638,640,641,643,661,672,679,680,681,685,689,690,691,693,697,698,699,700,702,705,709,710,711,712,713,777,778,798,799,819,820,840,861 +0394_00115 10,11,12,13,19,20,21,22,179,180,182,186,284,285,287,309,333,334,336,338,340,342,345,347,348,353,367,368,375,381,406,407,564,568,572,583,611,615,618,638,640,662,663,664,680,681,682,689,690,691,697,698,699,700,701,702,709,710,711,713,777,799,820 +0394_00116 10,11,12,13,19,20,21,22,179,180,182,186,284,285,287,309,333,334,336,338,340,342,345,347,348,353,367,368,375,381,406,407,564,568,572,583,611,615,618,638,640,662,663,664,680,681,682,689,690,691,697,698,699,700,701,702,709,710,711,713,777,799,820 +0394_00117 10,11,12,13,19,20,21,22,179,180,182,186,284,285,287,309,333,334,336,338,340,342,345,347,348,353,367,368,375,381,406,407,564,568,572,583,611,615,618,638,640,662,663,664,680,681,682,689,690,691,697,698,699,700,701,702,709,710,711,713,777,778,799,820,825 +0394_00118 10,11,12,13,19,20,21,22,179,180,182,186,284,285,287,309,333,334,336,338,340,342,345,347,348,353,367,368,375,381,406,407,564,568,572,583,611,615,618,638,640,662,663,664,680,681,682,689,690,691,697,698,699,700,701,702,709,710,711,713,777,778 +0394_00119 10,11,12,13,19,20,21,144,145,179,180,186,187,193,194,284,285,287,309,333,334,335,336,338,342,345,353,367,375,381,406,407,421,441,444,453,463,536,538,568,580,583,606,615,618,638,663,680,681,685,689,690,693,697,698,699,700,705,709,710,711,712,713,777,798,799,819,820,840,841,861,862 +0394_00120 10,11,12,13,15,19,20,21,22,31,284,285,286,287,300,309,315,333,339,340,341,342,345,346,347,352,353,366,367,375,381,394,406,407,408,412,421,426,441,444,453,457,529,536,537,567,568,572,580,582,583,615,618,638,640,643,644,663,664,680,681,685,689,690,693,697,699,705 +0394_00121 10,11,12,13,19,20,21,179,182,183,186,190,193,284,285,287,309,333,334,336,338,340,342,345,347,353,367,375,381,406,407,417,421,431,435,441,442,444,447,453,491,517,525,536,557,565,572,574,580,582,583,600,615,618,620,638,640,641,642,643,661,665,668,679,680,681,685,689,690,693,694,697,698,699,700,705,706,709,710,711,713 +0394_00122 10,11,12,13,19,20,21,284,285,287,333,334,336,342,345,353,367,375,381,406,417,421,433,435,441,442,444,447,453,463,477,491,499,517,525,536,538,554,557,574,580,582,583,589,595,600,606,620,638,641,643,661,667,672,673,679,680,681,682,685,687,689,690,693,697,698,699,705,709,710,711 +0394_00123 10,11,12,13,14,15,19,20,21,22,31,284,285,286,287,309,315,333,340,342,345,346,347,352,353,366,367,375,381,391,392,406,407,408,412,417,421,426,435,437,441,442,444,447,449,453,457,491,517,525,536,541,554,557,567,568,572,574,580,583,600,615,618,620,638,640,641,660,661,663,668,672,673,679,680,681,685,689,690,691,693,694,697,699,701,702,705,706 +0394_00124 10,11,12,13,14,15,19,20,21,22,31,284,285,286,287,300,309,315,333,339,340,341,342,345,346,347,352,353,366,367,375,381,394,406,407,408,412,417,421,426,435,441,442,444,447,453,457,491,517,525,529,536,537,557,567,568,580,582,583,600,615,618,638,640,641,643,644,661,663,679,680,681,685,689,690,693,697,699,705 +0394_00125 10,11,12,13,14,15,16,17,19,20,21,144,146,147,179,180,186,187,256,257,258,260,284,285,286,287,300,333,334,336,338,339,341,342,345,346,352,353,356,357,358,359,366,371,372,373,374,375,377,378,382,383,385,386,387,388,391,392,393,394,397,400,401,404,406,417,419,421,431,432,433,435,436,438,440,442,443,444,446,447,448,450,452,454,465,471,473,477,483,491,492,494,496,499,503,507,517,521,522,524,525,528,529,531,536,537,539,540,541,542,543,546,547,549,550,553,554,556,557,565,566,567,570,571,574,575,577,578,579,580,582,583,585,586,590,593,595,596,598,600,601,603,604,605,607,608,609,612,614,615,616,619,620,621,624,627,629,633,634,635,638,639,641,642,643,644,646,647,652,656,657,658,660,661,665,666,667,669,672,673,678,679,680,681,684,685,689,690,693,694,696,697,698,705,706,709,710,711,713,715,759,778,822 +0394_00126 10,11,12,13,19,20,21,144,145,147,151,179,183,186,190,193,197,284,285,287,309,333,334,335,336,338,340,342,345,347,353,367,375,406,407,417,421,431,433,435,442,444,447,463,491,517,525,536,538,554,557,572,580,582,583,606,615,618,638,641,643,661,672,673,679,680,681,685,687,689,690,693,694,697,698,699,700,705,706,709,710,711,712,713,840,841,861,862 +0394_00127 10,11,12,13,14,19,20,21,22,144,145,179,180,182,186,187,189,193,194,200,207,284,285,287,309,333,334,335,336,338,340,342,345,347,348,353,367,368,375,381,406,407,564,568,572,583,611,615,618,638,640,662,663,664,680,681,682,689,690,691,697,698,699,700,701,702,709,710,711,712,713,777,778,798,799,804,819,820,840,841,861,862 +0394_00128 10,11,12,13,19,20,21,22,31,284,285,287,309,315,333,340,342,345,347,353,367,375,381,406,407,408,412,421,426,441,444,453,457,536,568,572,580,583,615,618,638,640,663,664,680,681,685,689,690,693,697,699,705 +0394_00129 10,11,12,13,19,20,21,22,31,284,285,287,309,315,333,340,342,345,347,353,367,375,381,406,407,408,412,421,426,441,444,453,457,536,568,572,580,583,615,618,638,640,663,664,680,681,685,689,690,693,697,699,705 +0394_00130 10,11,12,15,16,17,19,20,21,22,31,32,179,181,182,184,185,186,256,257,284,285,286,287,300,302,309,315,333,339,340,341,342,345,346,347,352,353,356,359,366,367,376,377,378,379,380,382,385,388,390,391,393,394,396,397,400,401,404,407,408,412,417,419,421,426,438,439,440,442,443,444,450,451,452,454,457,465,473,483,485,488,489,494,496,500,505,507,515,520,524,528,529,531,536,537,539,541,546,548,550,554,556,561,567,568,570,572,573,581,583,586,593,594,597,602,603,612,614,618,622,625,629,637,638,639,640,644,648,655,657,658,660,664,674,675,681,682,683,684,691,692,703 +0394_00131 10,11,12,19,20,21,144,145,147,151,214,215,284,285,287,309,333,334,336,338,340,342,345,347,353,367,375,381,406,407,417,421,431,433,441,442,444,447,453,463,491,536,538,557,568,572,580,582,583,600,615,618,638,640,641,643,663,664,680,681,682,685,687,689,690,693,694,697,698,699,700,705,706,709,710,711,713,840,861 +0394_00132 10,11,12,19,20,21,144,147,179,182,228,229,284,285,287,309,333,334,335,336,340,342,345,347,348,353,367,368,375,381,406,407,417,421,431,433,441,442,444,447,453,491,536,554,557,564,568,572,574,580,583,595,600,615,618,638,641,642,662,663,667,673,680,681,685,687,689,690,691,693,694,697,698,699,701,702,705,706,709,710,711,712 +0394_00133 10,11,12,19,20,21,144,147,179,180,228,232,284,285,287,309,310,333,334,335,336,340,342,345,347,353,367,375,381,406,407,417,421,431,435,441,442,444,447,453,491,525,536,554,557,568,572,574,580,583,595,600,615,618,620,638,641,642,661,663,664,667,673,679,680,681,685,687,689,690,691,693,694,697,698,699,702,705,706,709,710,711,712,778 +0394_00134 10,11,12,19,20,21,144,147,151,154,179,180,183,186,284,285,287,309,333,334,335,336,340,342,345,347,348,353,367,368,375,381,406,407,417,421,431,435,441,442,444,447,453,491,525,536,557,564,572,574,580,582,583,595,600,611,615,618,620,638,640,641,642,643,661,662,667,679,680,681,682,685,687,689,690,691,693,694,697,698,699,700,701,702,705,706,709,710,711,712,713,778,798,799,804,819,820 +0394_00135 10,11,12,19,20,21,116,119,123,126,144,150,249,250,284,285,287,309,333,334,338,340,342,345,347,353,367,375,381,406,407,417,421,431,441,442,444,453,491,525,536,554,557,568,572,574,583,595,615,618,620,638,640,641,642,661,663,664,667,668,672,679,680,681,682,689,690,691,697,698,699,700,701,702,709,710,711 +0394_00136 10,11,12,19,20,21,144,147,148,151,214,218,284,285,287,309,333,334,336,338,340,342,345,347,353,367,375,381,406,407,417,421,431,433,441,442,444,453,491,525,536,554,557,574,580,582,583,595,615,618,620,638,640,641,643,661,667,668,672,679,680,681,685,687,689,690,691,693,694,697,698,699,700,701,702,705,706,709,710,711,713 +0394_00137 10,11,12,15,19,20,284,285,286,287,300,309,333,345,346,352,353,366,381,394,407,421,441,444,453,529,536,580,583,593,618,638,644,680,681,684,685,689,690,693,697,699,705 +0394_00138 10,11,12,13,19,20,21,179,182,284,285,287,309,333,334,336,340,342,345,347,348,353,367,368,375,381,406,407,417,421,435,441,442,444,447,453,491,517,525,536,557,564,572,574,583,595,600,615,618,620,638,640,641,642,661,662,667,668,679,680,681,689,690,691,702,709,710,711 +0394_00139 10,11,12,13,19,20,21,144,145,284,285,287,309,333,334,336,340,342,345,347,353,367,375,381,407,417,421,433,435,441,442,444,447,453,491,517,525,536,557,572,574,580,583,600,618,620,638,640,641,642,661,668,679,680,681,682,685,687,688,689,690,693,694,697,698,699,705,706,709,710,711,713,841,846,861,862 +0394_00140 10,11,12,13,19,20,21,284,285,287,309,333,340,342,345,347,353,367,381,407,417,421,435,441,442,444,447,453,491,517,525,536,557,565,572,574,580,583,600,618,620,638,641,642,661,665,668,679,680,681,685,690,691,693,694,702,706 +0394_00141 10,11,12,13,14,19,20,21,144,145,179,180,183,186,256,284,285,287,309,333,334,335,336,338,342,345,353,356,357,371,372,375,385,407,417,421,431,433,435,442,444,447,471,491,499,517,521,525,536,549,553,554,557,565,571,574,575,579,580,582,583,585,589,596,600,604,609,618,619,620,635,638,641,642,643,656,661,665,668,669,672,678,679,680,681,685,689,690,693,694,697,698,699,705,706,709,710,711,712,713,840,841,861,862 +0394_00142 10,11,12,13,15,19,20,21,34,284,285,286,287,294,300,309,333,339,340,341,342,345,346,347,350,352,353,354,366,367,369,375,381,394,407,413,417,421,435,441,442,444,447,453,491,508,517,525,529,536,537,557,565,567,572,580,583,587,600,618,638,641,642,644,659,661,665,679,680,681,685,689,690,691,693,694,699,702,705,706 +0394_00143 10,11,12,13,19,20,21,22,179,182,284,285,287,309,333,334,338,340,342,345,347,348,353,367,368,375,381,406,407,417,421,431,435,441,442,444,447,453,491,525,554,557,564,568,572,574,583,595,600,611,615,618,620,638,640,641,661,662,663,664,667,672,679,680,681,682,689,690,691,698,701,702,709,710 +0394_00144 10,11,12,15,179,184,185,284,285,286,333,341,345,346,352,366,375,391,417,419,432,435,442,443,447,454,491,517,525,539,540,556,557,565,583,593,600,641,661,665,679,680,684 +0394_00145 10,11,12,13,15,19,20,21,179,180,256,284,285,286,287,300,309,333,334,339,341,342,345,346,352,353,356,357,366,371,372,375,381,382,383,385,391,393,394,407,417,421,431,435,440,441,442,444,447,452,453,471,491,499,517,521,525,529,536,537,541,542,543,549,553,557,565,567,571,574,575,579,580,583,585,591,593,596,600,603,604,607,608,609,614,618,619,620,635,638,641,642,644,646,647,652,656,657,660,661,665,668,669,678,679,680,681,684,685,689,690,693,697,699,705,709,710,711,715,778 +0394_00146 10,11,12,13,15,19,20,21,284,285,286,287,333,340,342,345,346,347,352,353,366,367,375,381,391,392,406,417,421,435,441,442,444,447,453,491,517,525,536,541,557,567,580,582,583,593,600,614,615,616,638,640,641,643,660,661,679,680,681,683,685,686,689,690,693,697,699,705 +0394_00147 10,11,12,13,15,19,20,21,284,285,286,287,333,345,346,347,352,353,366,367,375,381,391,392,406,417,421,435,441,442,444,447,453,491,517,525,536,541,557,580,583,593,600,613,614,615,638,641,661,679,680,681,682,683,685,686,687,689,690,693,697,699,705 +0394_00148 10,11,12,13,15,19,20,284,285,286,287,300,309,333,345,346,352,353,366,375,381,391,393,394,407,421,440,441,444,452,453,529,536,537,541,567,580,583,593,603,614,644,646,647,657,660,680,684,685,689,693,697,705 +0394_00149 10,11,12,13,19,20,21,22,179,182,284,285,287,309,333,334,336,338,340,342,345,347,348,353,367,368,375,381,406,407,421,433,441,444,453,536,564,568,572,580,582,583,611,615,618,638,640,643,662,663,664,680,681,682,685,687,689,690,691,693,694,697,698,699,700,701,702,705,706,709,710,711 +0394_00150 10,11,12,13,14,19,20,21,22,144,145,179,180,182,186,187,189,193,194,200,207,284,285,287,309,333,334,335,336,338,340,342,345,347,348,353,367,368,375,381,406,407,417,431,435,442,447,491,525,557,564,568,572,583,600,611,615,618,638,640,641,661,662,663,664,679,680,681,682,689,690,691,697,698,699,700,701,702,709,710,711,712,713,777,778,798,799,819,820,840,861 +0394_00151 10,11,12,13,14,19,20,21,22,144,145,179,180,182,186,187,189,193,194,200,207,284,285,287,309,333,334,335,336,338,340,342,345,347,348,353,367,368,375,381,406,407,417,431,435,442,447,491,525,557,564,568,572,583,600,611,615,618,638,640,641,661,662,663,664,679,680,681,682,689,690,691,697,698,699,700,701,702,709,710,711,712,713,777,778,798,799,819,820,840,861 +0394_00152 10,11,12,13,14,15,16,17,19,20,21,22,144,146,147,179,180,256,284,285,286,287,300,333,334,336,339,340,341,342,345,346,347,352,353,356,357,366,367,371,372,375,381,385,391,392,393,394,406,417,421,431,435,440,441,442,444,447,452,453,463,471,491,517,521,525,529,536,537,538,541,553,557,565,567,570,571,579,580,582,583,585,593,596,600,603,604,606,608,609,612,614,615,616,619,635,638,639,641,643,644,646,647,657,660,661,665,669,678,679,680,681,684,685,689,690,693,696,697,698,699,705,709,710,711 +0394_00153 10,11,12,13,14,15,19,20,21,22,144,145,147,151,179,180,181,182,183,186,187,189,193,196,200,207,284,285,286,287,300,309,333,334,335,336,340,341,342,345,346,347,348,352,353,366,367,368,375,381,391,393,394,406,407,417,431,435,442,447,491,525,529,541,557,560,564,568,572,583,593,600,611,613,614,615,618,638,640,641,642,644,657,661,662,663,664,679,680,681,682,683,684,689,690,691,692,697,698,699,700,701,702,709,710,711,712,713,777,778,798,819,840,841,861,862 +0394_00154 10,11,12,13,14,15,19,20,21,22,144,145,146,147,151,179,180,181,182,183,186,187,189,193,196,200,207,284,285,286,287,309,333,334,335,336,339,340,341,342,345,346,347,348,352,353,366,367,368,375,381,391,392,406,407,417,431,435,442,447,491,525,541,557,564,568,572,583,593,600,611,614,615,618,638,640,641,642,657,661,662,663,664,679,680,681,682,684,689,690,691,697,698,699,700,701,702,709,710,711,712,713,777,778,798,819,840,843,861,864 +0394_00155 10,11,12,13,14,19,20,21,22,116,119,144,145,179,180,182,186,187,193,194,200,284,285,287,309,333,334,335,336,338,340,342,345,347,348,353,367,368,375,381,406,407,417,431,435,442,447,491,525,557,564,568,572,574,583,600,611,615,618,620,638,640,641,642,661,662,663,664,668,679,680,681,682,689,690,691,697,698,699,700,701,702,709,710,711,712,713,777,778,798,799,819,820,840,861 +0394_00156 10,11,12,13,14,19,20,21,22,144,145,147,151,179,180,182,186,187,193,194,200,284,285,287,309,333,334,335,336,340,342,345,347,348,353,367,368,375,381,406,407,421,433,444,536,564,568,572,580,583,611,615,618,638,640,662,663,664,680,681,682,685,689,690,691,693,697,698,699,700,701,702,705,709,710,711,712,713,777,798,819,840,841,861,862 +0394_00157 10,11,12,13,14,19,20,21,22,179,182,186,189,284,285,287,309,333,340,342,345,347,348,353,367,368,375,381,406,407,421,441,444,453,536,564,568,572,580,583,611,615,618,638,640,662,663,664,680,681,682,685,689,690,691,693,697,699,701,702,705 +0394_00158 10,11,12,13,14,19,20,116,119,179,183,284,285,287,309,333,334,335,340,342,345,347,353,367,375,381,406,407,417,421,431,433,435,442,444,447,463,491,517,525,536,538,557,564,565,568,574,580,582,583,595,600,606,615,618,620,638,641,642,643,661,662,664,665,667,668,679,680,685,689,697,698,709,710,711,712 +0394_00159 10,11,12,13,19,20,21,284,285,287,309,333,334,338,342,345,347,353,367,375,381,406,407,421,441,444,453,463,536,538,568,580,582,583,615,618,638,640,643,664,680,681,682,685,687,688,689,690,691,694,695,697,699,701,709,711 +0394_00160 10,11,12,13,19,20,21,284,285,287,309,333,334,338,342,345,347,353,367,375,381,406,407,421,441,444,453,463,536,538,568,580,582,583,615,618,638,640,643,663,664,680,681,682,685,687,688,689,690,691,694,695,697,699,709,711 +0394_00161 10,11,12,13,19,20,21,144,147,148,151,155,158,179,180,183,186,284,285,287,309,333,334,335,336,340,342,345,347,353,367,375,381,406,407,417,421,431,433,435,441,442,444,447,453,491,525,536,554,557,568,572,574,580,583,589,600,615,618,620,638,641,642,661,663,664,668,672,679,680,681,685,687,688,689,690,691,693,694,697,698,699,700,702,705,706,709,710,711,712,713,798,819 +0394_00162 10,11,12,13,19,20,21,130,131,144,145,179,180,183,186,256,284,285,287,309,333,334,335,336,340,342,345,347,353,356,357,367,371,372,375,381,382,383,385,406,407,417,421,431,435,437,441,442,444,447,449,453,471,491,494,499,521,525,536,542,543,549,553,554,557,565,571,574,575,576,579,580,582,583,585,591,595,596,598,600,604,605,607,609,615,618,619,620,624,626,635,638,640,641,642,643,652,654,656,661,665,667,668,669,672,673,678,679,680,681,685,687,689,690,691,693,694,697,698,699,700,701,702,705,706,709,710,711,712,713,715,736,741,756,757,778,799,804,819,820,840,861 +0394_00163 10,11,12,13,14,19,20,21,22,144,145,179,180,182,186,187,189,193,194,200,207,284,285,287,309,333,334,335,336,338,340,342,345,347,348,353,367,368,375,381,406,407,417,431,435,442,447,491,525,557,564,568,572,583,600,611,615,618,638,640,641,661,662,663,664,679,680,681,682,689,690,691,697,698,699,700,701,702,709,710,711,712,713,777,778,798,799,819,820,840,861 +0394_00164 10,11,12,13,14,15,19,20,21,179,180,183,186,187,190,193,194,200,201,207,208,256,258,284,285,286,287,300,333,334,335,336,340,341,342,345,347,352,353,356,357,367,371,372,375,377,378,381,385,394,406,417,421,431,435,438,441,442,444,447,450,453,465,471,491,494,503,517,521,525,536,546,547,549,550,553,554,557,565,571,574,575,579,580,583,585,593,595,596,598,600,601,604,605,608,609,615,619,620,624,634,635,638,641,642,644,656,661,665,666,667,669,672,673,678,679,680,681,684,685,689,690,692,693,696,697,698,699,700,704,705,708,709,710,711,712,713,717,777,778,780,798,799,819,820 +0394_00165 10,11,12,13,14,19,20,21,179,180,183,186,187,193,194,200,201,207,208,256,284,285,287,309,333,334,335,336,340,342,345,347,353,356,357,367,371,372,375,381,382,383,385,406,407,417,421,431,435,441,442,444,447,453,471,491,499,517,521,525,536,542,543,549,553,554,557,565,568,571,572,574,575,579,580,583,585,591,595,596,600,604,607,609,615,618,619,620,635,638,641,642,652,656,661,663,664,665,667,668,669,672,673,678,679,680,681,685,689,690,693,697,698,699,700,705,709,710,711,712,713,715,777,778,798,799,819,820,825 +0394_00166 10,11,12,13,14,19,20,21,179,180,183,186,187,193,194,200,201,207,208,256,284,285,287,309,333,334,335,336,340,342,345,347,353,356,357,367,371,372,375,381,382,383,385,406,407,417,421,431,435,441,442,444,447,453,471,491,499,517,521,525,536,542,543,549,553,554,557,565,568,571,572,574,575,579,580,583,585,591,595,596,600,604,607,609,615,618,619,620,635,638,641,642,652,656,661,663,664,665,667,668,669,672,673,678,679,680,681,685,689,690,693,697,698,699,700,705,709,710,711,712,713,715,777,778,798,799,819,820,825 +0394_00167 10,11,12,13,14,19,20,21,144,145,179,180,186,187,193,194,200,201,207,208,256,284,285,287,309,333,334,335,336,340,342,345,347,353,356,357,367,371,372,375,381,382,383,385,406,407,417,421,431,435,441,442,444,447,453,471,491,499,517,521,525,536,542,543,549,553,554,557,565,568,571,572,574,575,579,580,583,585,591,595,596,600,604,607,609,615,618,619,620,635,638,641,642,652,656,661,663,664,665,667,668,669,672,673,678,679,680,681,685,689,690,693,697,698,699,700,705,709,710,711,712,713,715,777,778,798,799,819,820,825,840,861 +0394_00168 10,11,12,13,14,19,20,21,22,144,148,179,180,182,186,187,193,194,200,284,285,287,309,333,334,335,336,340,342,345,347,348,353,367,368,375,381,406,407,417,421,431,433,441,442,444,453,463,491,499,525,536,538,554,557,564,568,572,580,582,583,606,611,615,618,638,640,641,643,661,662,663,664,672,679,680,681,682,685,687,689,690,691,693,694,697,698,699,700,701,702,705,706,709,710,711,712,713,777,778,798,799,819 +0394_00169 10,11,12,13,14,19,20,21,179,180,183,186,187,193,194,200,201,207,208,256,284,285,287,309,333,334,335,336,340,342,345,347,353,356,357,367,371,372,375,381,385,406,407,417,421,431,433,435,441,442,444,447,453,471,491,494,517,521,525,536,549,553,554,557,565,571,574,575,579,580,583,585,595,596,598,600,604,605,609,615,618,619,620,624,635,638,641,642,656,661,665,667,669,672,673,678,679,680,681,685,687,689,690,693,697,698,699,700,705,709,710,711,712,713,777,778,798,799,819,820 +0394_00170 10,11,12,13,14,19,20,21,179,180,183,186,187,193,194,200,201,207,208,256,284,285,287,309,333,334,335,336,340,342,345,347,353,356,357,367,371,372,375,381,385,406,407,417,421,431,433,435,441,442,444,447,453,471,491,494,517,521,525,536,549,553,554,557,565,571,574,575,579,580,583,585,595,596,598,600,604,605,609,615,618,619,620,624,635,638,641,642,656,661,665,667,669,672,673,678,679,680,681,685,689,690,693,697,698,699,700,705,709,710,711,712,713,777,778,798,799,819,820 +0394_00171 10,11,12,13,14,19,20,21,179,180,183,186,187,190,193,200,256,258,284,285,287,309,333,334,336,342,345,353,356,357,371,372,375,382,383,385,407,417,421,431,433,435,442,444,447,471,491,494,499,517,521,525,536,542,549,553,554,557,565,571,574,575,576,579,580,582,583,585,591,596,598,600,604,607,609,618,619,620,624,626,635,638,640,641,642,643,652,654,656,661,665,668,669,672,678,679,680,681,685,689,690,691,693,694,697,698,699,700,702,705,706,709,710,711,713,715,735,741,757,778,798,804,820 +0394_00172 10,11,12,13,19,20,144,145,179,180,183,186,187,193,284,285,287,309,333,334,335,336,340,342,345,347,353,367,375,407,417,421,431,433,435,442,444,447,491,525,536,557,572,580,583,600,618,638,641,642,661,679,680,681,685,689,690,693,697,698,699,700,705,709,710,711,712,713,777,778,798,819,840,861 +0394_00173 10,11,12,13,19,20,144,145,179,180,183,186,187,193,284,285,287,309,333,334,335,336,340,342,345,347,353,367,375,407,417,421,431,433,435,442,444,447,491,525,536,554,557,572,580,583,600,618,638,641,661,672,679,680,681,685,689,690,693,697,698,699,700,705,709,710,711,712,713,777,798,819,840,861 +0394_00174 10,11,12,13,19,20,144,145,179,180,186,187,193,194,284,285,287,333,334,335,336,342,345,353,375,421,433,444,536,580,583,680,685,689,693,697,698,705,709,710,711,712,713,777,798,819,840,861 +0394_00175 10,11,12,13,14,19,20,21,22,31,284,285,287,309,315,333,334,336,340,342,345,347,353,367,375,381,406,407,408,412,417,421,426,435,441,442,444,447,453,457,491,517,525,536,557,565,568,572,580,583,600,615,618,638,640,641,661,663,664,665,679,680,681,685,689,690,693,697,698,699,705,709,710 +0394_00176 10,11,12,13,15,16,17,19,20,21,284,285,286,287,300,333,334,336,339,341,345,346,347,352,353,366,367,375,376,391,393,394,419,421,437,440,444,449,451,452,454,488,529,536,537,541,570,580,583,593,603,612,614,644,646,647,657,684,685,696,709,710 +0394_00177 10,11,12,13,14,19,20,21,22,31,284,285,287,309,315,333,340,342,345,347,353,367,375,381,406,407,408,412,417,421,426,435,441,442,444,447,453,457,491,517,525,536,557,568,572,580,583,600,615,618,638,640,641,661,663,664,679,680,681,685,689,690,693,697,699,705 +0394_00178 10,11,12,13,14,19,20,21,179,180,183,186,187,193,194,200,201,207,208,256,284,285,287,333,334,335,336,340,342,345,347,353,356,357,367,371,372,375,381,382,383,385,406,417,421,431,435,441,442,444,447,453,471,477,491,499,517,521,525,536,542,543,549,553,554,557,565,566,571,574,575,579,580,583,585,590,595,596,600,604,605,607,609,615,619,620,627,635,638,641,642,652,656,661,665,667,669,672,673,678,679,680,681,685,689,690,693,697,698,699,700,705,709,710,711,712,713,715,777,778,798,799,819,820 +0394_00179 10,11,12,13,14,19,20,21,22,31,284,285,287,309,315,333,340,342,345,347,353,367,375,381,406,407,408,412,417,421,426,435,441,442,444,447,453,457,491,517,525,536,557,568,572,580,583,600,615,618,638,640,641,661,663,664,679,680,681,685,689,690,693,697,699,705 +0394_00180 10,11,12,13,14,19,20,21,22,31,284,285,287,309,315,333,340,342,345,347,353,367,375,381,406,407,408,412,417,421,426,435,441,442,444,447,453,457,491,517,525,536,557,568,572,580,583,600,615,618,638,640,641,661,663,664,679,680,681,685,689,690,693,697,699,705 +0394_00181 10,11,12,13,14,19,20,21,22,31,284,285,287,309,315,333,340,342,345,347,353,367,375,381,406,407,408,412,417,421,426,435,441,442,444,447,453,457,491,517,525,536,557,568,572,580,583,600,615,618,638,640,641,661,663,664,679,680,681,685,689,690,693,697,699,705 +0394_00182 10,11,12,13,14,19,20,21,22,31,284,285,287,309,315,333,340,342,345,347,353,367,375,381,406,407,408,412,417,421,426,435,441,442,444,447,453,457,491,517,525,536,557,568,572,580,583,600,615,618,638,640,641,661,663,664,679,680,681,685,689,690,693,697,699,705 +0394_00183 10,11,12,13,14,19,20,21,22,31,284,285,287,309,315,333,340,342,345,347,353,367,375,381,406,407,408,412,417,421,426,435,441,442,444,447,453,457,491,517,525,536,557,568,572,580,583,600,615,618,638,640,641,661,663,664,679,680,681,685,689,690,693,697,699,705 diff --git a/processed_data/0394/0394_gradient.tsv b/processed_data/0394/0394_gradient.tsv new file mode 100644 index 000000000..5c68f25c3 --- /dev/null +++ b/processed_data/0394/0394_gradient.tsv @@ -0,0 +1,7 @@ +t [min] flow rate [ml/min] A [%] B [%] +0 0.4 95 5 +1.5 0.4 95 5 +12 0.4 5 95 +14 0.4 5 95 +14.01 0.4 0 100 +17 0.4 0 100 diff --git a/processed_data/0394/0394_info.tsv b/processed_data/0394/0394_info.tsv new file mode 100644 index 000000000..dbd5f6b50 --- /dev/null +++ b/processed_data/0394/0394_info.tsv @@ -0,0 +1,2 @@ +id url source comment authors name missing information mail +0394 PredRet Submitted by Fangyuan Sun ACQUITY_UPLC_HSSC18_QTOF_20min temperature, column id, column length, column particle size diff --git a/processed_data/0394/0394_metadata.tsv b/processed_data/0394/0394_metadata.tsv new file mode 100644 index 000000000..7edd41a3c --- /dev/null +++ b/processed_data/0394/0394_metadata.tsv @@ -0,0 +1,2 @@ +id column.name column.usp.code column.length column.id column.particle.size column.temperature column.flowrate eluent.A.h2o eluent.A.meoh eluent.A.acn eluent.A.iproh eluent.A.acetone eluent.A.hex eluent.A.chcl3 eluent.A.ch2cl2 eluent.A.hept eluent.A.formic eluent.A.formic.unit eluent.A.acetic eluent.A.acetic.unit eluent.A.trifluoroacetic eluent.A.trifluoroacetic.unit eluent.A.phosphor eluent.A.phosphor.unit eluent.A.nh4ac eluent.A.nh4ac.unit eluent.A.nh4form eluent.A.nh4form.unit eluent.A.nh4carb eluent.A.nh4carb.unit eluent.A.nh4bicarb eluent.A.nh4bicarb.unit eluent.A.nh4f eluent.A.nh4f.unit eluent.A.nh4oh eluent.A.nh4oh.unit eluent.A.trieth eluent.A.trieth.unit eluent.A.triprop eluent.A.triprop.unit eluent.A.tribut eluent.A.tribut.unit eluent.A.nndimethylhex eluent.A.nndimethylhex.unit eluent.A.medronic eluent.A.medronic.unit eluent.A.pH eluent.B.h2o eluent.B.meoh eluent.B.acn eluent.B.iproh eluent.B.acetone eluent.B.hex eluent.B.chcl3 eluent.B.ch2cl2 eluent.B.hept eluent.B.formic eluent.B.formic.unit eluent.B.acetic eluent.B.acetic.unit eluent.B.trifluoroacetic eluent.B.trifluoroacetic.unit eluent.B.phosphor eluent.B.phosphor.unit eluent.B.nh4ac eluent.B.nh4ac.unit eluent.B.nh4form eluent.B.nh4form.unit eluent.B.nh4carb eluent.B.nh4carb.unit eluent.B.nh4bicarb eluent.B.nh4bicarb.unit eluent.B.nh4f eluent.B.nh4f.unit eluent.B.nh4oh eluent.B.nh4oh.unit eluent.B.trieth eluent.B.trieth.unit eluent.B.triprop eluent.B.triprop.unit eluent.B.tribut eluent.B.tribut.unit eluent.B.nndimethylhex eluent.B.nndimethylhex.unit eluent.B.medronic eluent.B.medronic.unit eluent.B.pH eluent.C.h2o eluent.C.meoh eluent.C.acn eluent.C.iproh eluent.C.acetone eluent.C.hex eluent.C.chcl3 eluent.C.ch2cl2 eluent.C.hept eluent.C.formic eluent.C.formic.unit eluent.C.acetic eluent.C.acetic.unit eluent.C.trifluoroacetic eluent.C.trifluoroacetic.unit eluent.C.phosphor eluent.C.phosphor.unit eluent.C.nh4ac eluent.C.nh4ac.unit eluent.C.nh4form eluent.C.nh4form.unit eluent.C.nh4carb eluent.C.nh4carb.unit eluent.C.nh4bicarb eluent.C.nh4bicarb.unit eluent.C.nh4f eluent.C.nh4f.unit eluent.C.nh4oh eluent.C.nh4oh.unit eluent.C.trieth eluent.C.trieth.unit eluent.C.triprop eluent.C.triprop.unit eluent.C.tribut eluent.C.tribut.unit eluent.C.nndimethylhex eluent.C.nndimethylhex.unit eluent.C.medronic eluent.C.medronic.unit eluent.C.pH eluent.D.h2o eluent.D.meoh eluent.D.acn eluent.D.iproh eluent.D.acetone eluent.D.hex eluent.D.chcl3 eluent.D.ch2cl2 eluent.D.hept eluent.D.formic eluent.D.formic.unit eluent.D.acetic eluent.D.acetic.unit eluent.D.trifluoroacetic eluent.D.trifluoroacetic.unit eluent.D.phosphor eluent.D.phosphor.unit eluent.D.nh4ac eluent.D.nh4ac.unit eluent.D.nh4form eluent.D.nh4form.unit eluent.D.nh4carb eluent.D.nh4carb.unit eluent.D.nh4bicarb eluent.D.nh4bicarb.unit eluent.D.nh4f eluent.D.nh4f.unit eluent.D.nh4oh eluent.D.nh4oh.unit eluent.D.trieth eluent.D.trieth.unit eluent.D.triprop eluent.D.triprop.unit eluent.D.tribut eluent.D.tribut.unit eluent.D.nndimethylhex eluent.D.nndimethylhex.unit eluent.D.medronic eluent.D.medronic.unit eluent.D.pH gradient.start.A gradient.start.B gradient.start.C gradient.start.D gradient.end.A gradient.end.B gradient.end.C gradient.end.D eluent.A.h2o.unit eluent.A.acn.unit eluent.B.h2o.unit eluent.B.acn.unit column.t0 +0394 Waters ACQUITY UPLC HSS T3 L1 0.4 100 0 0 0 0 0 0 0 0 0.1 % 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 100 0 0 0 0 0 0 0.1 % 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 95.0 5.0 0 0 0.0 100.0 0 0 % % % % diff --git a/processed_data/0394/0394_report_canonical.pdf b/processed_data/0394/0394_report_canonical.pdf new file mode 100644 index 000000000..638a2d461 Binary files /dev/null and b/processed_data/0394/0394_report_canonical.pdf differ diff --git a/processed_data/0394/0394_report_isomeric.pdf b/processed_data/0394/0394_report_isomeric.pdf new file mode 100644 index 000000000..ac0ce484a Binary files /dev/null and b/processed_data/0394/0394_report_isomeric.pdf differ diff --git a/processed_data/0394/0394_rtdata_canonical_success.tsv b/processed_data/0394/0394_rtdata_canonical_success.tsv new file mode 100644 index 000000000..45d61d5ff --- /dev/null +++ b/processed_data/0394/0394_rtdata_canonical_success.tsv @@ -0,0 +1,184 @@ +id name formula rt smiles.std inchi.std inchikey.std classyfire.kingdom classyfire.superclass classyfire.class classyfire.subclass classyfire.level5 classyfire.level6 comment +0394_00001 C3H9N 0.705625 CN(C)C InChI=1S/C3H9N/c1-4(2)3/h1-3H3 GETQZCLCWQTVFV-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic nitrogen compounds (CHEMONTID:0004707) Organonitrogen compounds (CHEMONTID:0000278) Amines (CHEMONTID:0002449) Tertiary amines (CHEMONTID:0002452) Trialkylamines (CHEMONTID:0002239) +0394_00002 C3H9N 0.705625 CC(C)N InChI=1S/C3H9N/c1-3(2)4/h3H,4H2,1-2H3 JJWLVOIRVHMVIS-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic nitrogen compounds (CHEMONTID:0004707) Organonitrogen compounds (CHEMONTID:0000278) Amines (CHEMONTID:0002449) Primary amines (CHEMONTID:0002450) Monoalkylamines (CHEMONTID:0000469) +0394_00003 C46H109N15 0.705625 CCCCN(CCCN(CCCN(CCCN)CCCN)CCCN(CCCN)CCCN)CCCN(CCCN(CCCN)CCCN)CCCN(CCCN)CCCN InChI=1S/C46H109N15/c1-2-3-26-55(35-12-41-60(43-14-37-56(27-4-18-47)28-5-19-48)44-15-38-57(29-6-20-49)30-7-21-50)36-13-42-61(45-16-39-58(31-8-22-51)32-9-23-52)46-17-40-59(33-10-24-53)34-11-25-54/h2-54H2,1H3 ONDXBPYTFHIBEQ-UHFFFAOYSA-N +0394_00004 C5H14NO 0.705966667 C[N+](C)(C)CCO InChI=1S/C5H14NO/c1-6(2,3)4-5-7/h7H,4-5H2,1-3H3/q+1 OEYIOHPDSNJKLS-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic nitrogen compounds (CHEMONTID:0004707) Organonitrogen compounds (CHEMONTID:0000278) Quaternary ammonium salts (CHEMONTID:0000503) Cholines (CHEMONTID:0001012) NA (NA) +0394_00005 C8H14N3O7P 0.711033333 C1=C(N(C=N1)C2C(C(C(O2)COP(=O)(O)O)O)O)N InChI=1S/C8H14N3O7P/c9-5-1-10-3-11(5)8-7(13)6(12)4(18-8)2-17-19(14,15)16/h1,3-4,6-8,12-13H,2,9H2,(H2,14,15,16) PDACUKOKVHBVHJ-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbohydrates and carbohydrate conjugates (CHEMONTID:0000011) Monosaccharides (CHEMONTID:0001540) Pentoses (CHEMONTID:0001497) +0394_00006 C7H15NO3 0.74995 C[N+](C)(C)CC(CC(=O)[O-])O InChI=1S/C7H15NO3/c1-8(2,3)5-6(9)4-7(10)11/h6,9H,4-5H2,1-3H3 PHIQHXFUZVPYII-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic nitrogen compounds (CHEMONTID:0004707) Organonitrogen compounds (CHEMONTID:0000278) Quaternary ammonium salts (CHEMONTID:0000503) Carnitines (CHEMONTID:0001609) NA (NA) +0394_00007 C8H18OS 0.750033333 CCCCC(CCOC)S InChI=1S/C8H18OS/c1-3-4-5-8(10)6-7-9-2/h8,10H,3-7H2,1-2H3 HRYCNFLXCKVTER-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Ethers (CHEMONTID:0000254) Dialkyl ethers (CHEMONTID:0001167) NA (NA) +0394_00008 C18H28O9 0.7551 C1CC(=O)C(C1CC(=O)O)CC=CCCOC2C(C(C(C(O2)CO)O)O)O InChI=1S/C18H28O9/c19-9-13-15(23)16(24)17(25)18(27-13)26-7-3-1-2-4-11-10(8-14(21)22)5-6-12(11)20/h1-2,10-11,13,15-19,23-25H,3-9H2,(H,21,22) JFDNMLUPLXZXGV-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Fatty Acyls (CHEMONTID:0003909) Fatty acyl glycosides (CHEMONTID:0001766) Fatty acyl glycosides of mono- and disaccharides (CHEMONTID:0003861) NA (NA) +0394_00009 C18H28O9 0.7551 CC(C=CCC1C(CCC1=O)CC(=O)O)OC2C(C(C(C(O2)CO)O)O)O InChI=1S/C18H28O9/c1-9(26-18-17(25)16(24)15(23)13(8-19)27-18)3-2-4-11-10(7-14(21)22)5-6-12(11)20/h2-3,9-11,13,15-19,23-25H,4-8H2,1H3,(H,21,22) LAYQBSCEPAXXNJ-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Fatty Acyls (CHEMONTID:0003909) Fatty acyl glycosides (CHEMONTID:0001766) Fatty acyl glycosides of mono- and disaccharides (CHEMONTID:0003861) NA (NA) +0394_00010 C18H28O9 0.7551 COC1=C(C=CC(=C1)CCCO)OC(CO)COC2C(C(C(CO2)O)O)O InChI=1S/C18H28O9/c1-24-15-7-11(3-2-6-19)4-5-14(15)27-12(8-20)9-25-18-17(23)16(22)13(21)10-26-18/h4-5,7,12-13,16-23H,2-3,6,8-10H2,1H3 OWQQMQRFNZHYAU-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbohydrates and carbohydrate conjugates (CHEMONTID:0000011) Glycosyl compounds (CHEMONTID:0002105) O-glycosyl compounds (CHEMONTID:0002207) +0394_00011 C5H14NO4P 0.7611 C[N+](C)(C)CCOP(=O)(O)[O-] InChI=1S/C5H14NO4P/c1-6(2,3)4-5-10-11(7,8)9/h4-5H2,1-3H3,(H-,7,8,9) YHHSONZFOIEMCP-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic nitrogen compounds (CHEMONTID:0004707) Organonitrogen compounds (CHEMONTID:0000278) Quaternary ammonium salts (CHEMONTID:0000503) Cholines (CHEMONTID:0001012) Phosphocholines (CHEMONTID:0001250) +0394_00012 C8H20NO6P 0.7611 C[N+](C)(C)CCOP(=O)([O-])OCC(CO)O InChI=1S/C8H20NO6P/c1-9(2,3)4-5-14-16(12,13)15-7-8(11)6-10/h8,10-11H,4-7H2,1-3H3 SUHOQUVVVLNYQR-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Glycerophospholipids (CHEMONTID:0000256) Glycerophosphocholines (CHEMONTID:0002213) NA (NA) NA (NA) +0394_00013 C8H18S 0.766275 CCCCC(CC)CS InChI=1S/C8H18S/c1-3-5-6-8(4-2)7-9/h8-9H,3-7H2,1-2H3 UCJMHYXRQZYNNL-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organosulfur compounds (CHEMONTID:0000004) Thiols (CHEMONTID:0002485) Alkylthiols (CHEMONTID:0001212) NA (NA) NA (NA) +0394_00014 C12H22O4S2 0.766275 C(CCSCCCC(=O)O)CSCCCC(=O)O InChI=1S/C12H22O4S2/c13-11(14)5-3-9-17-7-1-2-8-18-10-4-6-12(15)16/h1-10H2,(H,13,14)(H,15,16) FTOUHVWCDCWZTP-UHFFFAOYSA-N +0394_00015 C7H15NO2 0.771741667 CCCCCC(C(=O)O)N InChI=1S/C7H15NO2/c1-2-3-4-5-6(8)7(9)10/h6H,2-5,8H2,1H3,(H,9,10) RDFMDVXONNIGBC-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0394_00016 C7H15NO2 0.771741667 C[N+](C)(C)CCCC(=O)[O-] InChI=1S/C7H15NO2/c1-8(2,3)6-4-5-7(9)10/h4-6H2,1-3H3 JHPNVNIEXXLNTR-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Fatty Acyls (CHEMONTID:0003909) Fatty acids and conjugates (CHEMONTID:0000262) Straight chain fatty acids (CHEMONTID:0000333) NA (NA) +0394_00017 C7H16NO2 0.771741667 CC(=O)OCC[N+](C)(C)C InChI=1S/C7H16NO2/c1-7(9)10-6-5-8(2,3)4/h5-6H2,1-4H3/q+1 OIPILFWXSMYKGL-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic nitrogen compounds (CHEMONTID:0004707) Organonitrogen compounds (CHEMONTID:0000278) Quaternary ammonium salts (CHEMONTID:0000503) Cholines (CHEMONTID:0001012) Acyl cholines (CHEMONTID:0000386) +0394_00018 C2H7NO3S 0.7773 C(CS(=O)(=O)O)N InChI=1S/C2H7NO3S/c3-1-2-7(4,5)6/h1-3H2,(H,4,5,6) XOAAWQZATWQOTB-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Organic sulfonic acids and derivatives (CHEMONTID:0004434) Organosulfonic acids and derivatives (CHEMONTID:0000270) Organosulfonic acids (CHEMONTID:0001179) NA (NA) +0394_00019 C5H9NO4 0.786116667 C(CNCC(=O)O)C(=O)O InChI=1S/C5H9NO4/c7-4(8)1-2-6-3-5(9)10/h6H,1-3H2,(H,7,8)(H,9,10) GAUBNQMYYJLWNF-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0394_00020 C5H9NO4 0.786116667 CC(=O)NC(CO)C(=O)O InChI=1S/C5H9NO4/c1-3(8)6-4(2-7)5(9)10/h4,7H,2H2,1H3,(H,6,8)(H,9,10) JJIHLJJYMXLCOY-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0394_00021 C5H9NO4 0.786116667 CNC(CC(=O)O)C(=O)O InChI=1S/C5H9NO4/c1-6-3(5(9)10)2-4(7)8/h3,6H,2H2,1H3,(H,7,8)(H,9,10) HOKKHZGPKSLGJE-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0394_00022 C5H9NO4 0.786116667 C(CC(=O)O)C(C(=O)O)N InChI=1S/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10) WHUUTDBJXJRKMK-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0394_00023 C5H9NO4 0.786116667 CC(=O)OCC(C(=O)O)N InChI=1S/C5H9NO4/c1-3(7)10-2-4(6)5(8)9/h4H,2,6H2,1H3,(H,8,9) VZXPDPZARILFQX-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0394_00024 C4H7N3O 0.793716667 CN1CC(=O)NC1=N InChI=1S/C4H7N3O/c1-7-2-3(8)6-4(7)5/h2H2,1H3,(H2,5,6,8) DDRJAANPRJIHGJ-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0394_00025 C3H7NO2 0.805616667 C(CN)C(=O)O InChI=1S/C3H7NO2/c4-2-1-3(5)6/h1-2,4H2,(H,5,6) UCMIRNVEIXFBKS-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Beta amino acids and derivatives (CHEMONTID:0001878) +0394_00026 C3H7NO2 0.805616667 CNCC(=O)O InChI=1S/C3H7NO2/c1-4-2-3(5)6/h4H,2H2,1H3,(H,5,6) FSYKKLYZXJSNPZ-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0394_00027 C3H7NO2 0.805616667 CC(C(=O)O)N InChI=1S/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6) QNAYBMKLOCPYGJ-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0394_00028 C7H13NO2 0.818425 C1C2CC(C(N2)CC1O)O InChI=1S/C7H13NO2/c9-5-1-4-2-7(10)6(3-5)8-4/h4-10H,1-3H2 MVUIPZFMWQBRCM-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Alkaloids and derivatives (CHEMONTID:0000279) Tropane alkaloids (CHEMONTID:0000492) NA (NA) NA (NA) NA (NA) +0394_00029 C7H13NO2 0.818425 CCCC(=C)C(C(=O)O)N InChI=1S/C7H13NO2/c1-3-4-5(2)6(8)7(9)10/h6H,2-4,8H2,1H3,(H,9,10) ZJMPUKNPMYTOOX-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0394_00030 C8H15NO2 0.828066667 C1CC(CCC1CN)C(=O)O InChI=1S/C8H15NO2/c9-5-6-1-3-7(4-2-6)8(10)11/h6-7H,1-5,9H2,(H,10,11) GYDJEQRTZSCIOI-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Amino acids (CHEMONTID:0004176) +0394_00031 C12H24N4O4 0.828616667 CC(NC(=O)C(CC(=O)O)N)NC(=O)N(C)C(C)(C)C InChI=1S/C12H24N4O4/c1-7(14-10(19)8(13)6-9(17)18)15-11(20)16(5)12(2,3)4/h7-8H,6,13H2,1-5H3,(H,14,19)(H,15,20)(H,17,18) ACQJWVPNGVNRCD-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0394_00032 C10H20O2S 0.838475 CCCC(CCOC(=O)CCC)S InChI=1S/C10H20O2S/c1-3-5-9(13)7-8-12-10(11)6-4-2/h9,13H,3-8H2,1-2H3 TZNJKOLXWHXDAF-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Fatty Acyls (CHEMONTID:0003909) Fatty acid esters (CHEMONTID:0000324) NA (NA) NA (NA) +0394_00033 C10H20O2S 0.838475 CCCCCCOC(=O)CC(C)S InChI=1S/C10H20O2S/c1-3-4-5-6-7-12-10(11)8-9(2)13/h9,13H,3-8H2,1-2H3 HDYQKQAKXIPCAP-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Fatty Acyls (CHEMONTID:0003909) Fatty acid esters (CHEMONTID:0000324) NA (NA) NA (NA) +0394_00034 C9H17NO4 0.838766667 CC(=O)OC(CC(=O)[O-])C[N+](C)(C)C InChI=1S/C9H17NO4/c1-7(11)14-8(5-9(12)13)6-10(2,3)4/h8H,5-6H2,1-4H3 RDHQFKQIGNGIED-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Fatty Acyls (CHEMONTID:0003909) Fatty acid esters (CHEMONTID:0000324) Acyl carnitines (CHEMONTID:0001095) NA (NA) +0394_00035 C14H20O10S 0.842183333 COC1=CC=C(C=C1)COC2C(C(C(C(O2)CO)O)O)OS(=O)(=O)O InChI=1S/C14H20O10S/c1-21-9-4-2-8(3-5-9)7-22-14-13(24-25(18,19)20)12(17)11(16)10(6-15)23-14/h2-5,10-17H,6-7H2,1H3,(H,18,19,20) LILHPDXFNPJEJC-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbohydrates and carbohydrate conjugates (CHEMONTID:0000011) Glycosyl compounds (CHEMONTID:0002105) O-glycosyl compounds (CHEMONTID:0002207) +0394_00036 C5H9NO2 0.8505 COC1CCC(=O)N1 InChI=1S/C5H9NO2/c1-8-5-3-2-4(7)6-5/h5H,2-3H2,1H3,(H,6,7) VULIHENHKGDFAB-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Pyrrolidines (CHEMONTID:0000218) Pyrrolidones (CHEMONTID:0001158) Pyrrolidine-2-ones (CHEMONTID:0003031) NA (NA) +0394_00037 C6H11NO4 0.912483333 CC(=O)OCCC(C(=O)O)N InChI=1S/C6H11NO4/c1-4(8)11-3-2-5(7)6(9)10/h5H,2-3,7H2,1H3,(H,9,10) FCXZBWSIAGGPCB-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0394_00038 C6H11NO4 0.912483333 CNC(CCC(=O)O)C(=O)O InChI=1S/C6H11NO4/c1-7-4(6(10)11)2-3-5(8)9/h4,7H,2-3H2,1H3,(H,8,9)(H,10,11) XLBVNMSMFQMKEY-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0394_00039 C10H14N5O7P 0.933583333 C1=NC(=C2C(=N1)N(C=N2)C3C(C(C(O3)CO)OP(=O)(O)O)O)N InChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-6(17)7(4(1-16)21-10)22-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20) LNQVTSROQXJCDD-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Nucleosides, nucleotides, and analogues (CHEMONTID:0000289) Ribonucleoside 3'-phosphates (CHEMONTID:0004404) NA (NA) NA (NA) NA (NA) +0394_00040 C10H14N5O7P 0.933583333 C1=NC(=C2C(=N1)N(C=N2)C3C(C(C(O3)CO)O)OP(=O)(O)O)N InChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(22-23(18,19)20)6(17)4(1-16)21-10/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20) QDFHPFSBQFLLSW-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbohydrates and carbohydrate conjugates (CHEMONTID:0000011) Monosaccharides (CHEMONTID:0001540) Pentoses (CHEMONTID:0001497) +0394_00041 C10H14N5O7P 0.933583333 C1C(C(OC1N2C=NC3=C(NC(=O)N=C32)N)COP(=O)(O)O)O InChI=1S/C10H14N5O7P/c11-8-7-9(14-10(17)13-8)15(3-12-7)6-1-4(16)5(22-6)2-21-23(18,19)20/h3-6,16H,1-2H2,(H2,18,19,20)(H3,11,13,14,17) GEQDRKVFKBSPSW-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Nucleosides, nucleotides, and analogues (CHEMONTID:0000289) Purine nucleotides (CHEMONTID:0001506) Purine deoxyribonucleotides (CHEMONTID:0002134) Purine deoxyribonucleoside monophosphates (CHEMONTID:0002135) Purine 2'-deoxyribonucleoside monophosphates (CHEMONTID:0002141) +0394_00042 C10H14N5O7P 0.933583333 C1=NC(=C2C(=N1)N(C=N2)C3C(C(C(O3)COP(=O)(O)O)O)O)N InChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(22-10)1-21-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20) UDMBCSSLTHHNCD-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Nucleosides, nucleotides, and analogues (CHEMONTID:0000289) Purine nucleotides (CHEMONTID:0001506) Purine ribonucleotides (CHEMONTID:0001544) Purine ribonucleoside monophosphates (CHEMONTID:0001617) NA (NA) +0394_00043 C10H14N5O7P 0.933583333 C1C(C(OC1N2C=NC3=C2N=C(NC3=O)N)COP(=O)(O)O)O InChI=1S/C10H14N5O7P/c11-10-13-8-7(9(17)14-10)12-3-15(8)6-1-4(16)5(22-6)2-21-23(18,19)20/h3-6,16H,1-2H2,(H2,18,19,20)(H3,11,13,14,17) LTFMZDNNPPEQNG-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Nucleosides, nucleotides, and analogues (CHEMONTID:0000289) Purine nucleotides (CHEMONTID:0001506) Purine deoxyribonucleotides (CHEMONTID:0002134) Purine deoxyribonucleoside monophosphates (CHEMONTID:0002135) Purine 2'-deoxyribonucleoside monophosphates (CHEMONTID:0002141) +0394_00044 C5H11NO2 1.01655 CCCCCON=O InChI=1S/C5H11NO2/c1-2-3-4-5-8-6-7/h2-5H2,1H3 CSDTZUBPSYWZDX-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic nitrogen compounds (CHEMONTID:0004707) Organonitrogen compounds (CHEMONTID:0000278) Organic nitroso compounds (CHEMONTID:0004776) Organic O-nitroso compounds (CHEMONTID:0004778) NA (NA) +0394_00045 C5H11NO2 1.01655 CC(C)(C(=O)O)NC InChI=1S/C5H11NO2/c1-5(2,6-3)4(7)8/h6H,1-3H3,(H,7,8) DLAMVQGYEVKIRE-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0394_00046 C5H11NO2 1.01655 C(CCN)CC(=O)O InChI=1S/C5H11NO2/c6-4-2-1-3-5(7)8/h1-4,6H2,(H,7,8) JJMDCOVWQOJGCB-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Delta amino acids and derivatives (CHEMONTID:0001879) +0394_00047 C5H11NO2 1.01655 CC(C)C(C(=O)O)N InChI=1S/C5H11NO2/c1-3(2)4(6)5(7)8/h3-4H,6H2,1-2H3,(H,7,8) KZSNJWFQEVHDMF-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0394_00048 C5H11NO2 1.01655 CCCC(C(=O)O)N InChI=1S/C5H11NO2/c1-2-3-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8) SNDPXSYFESPGGJ-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0394_00049 C6H14S 1.0179 CC(C)SC(C)C InChI=1S/C6H14S/c1-5(2)7-6(3)4/h5-6H,1-4H3 XYWDPYKBIRQXQS-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organosulfur compounds (CHEMONTID:0000004) Thioethers (CHEMONTID:0001202) Dialkylthioethers (CHEMONTID:0003862) NA (NA) NA (NA) +0394_00050 C27H54O12P2S4 1.0179 CC(CP(CCCCCCS(=O)(=O)[O-])CCCCCCS(=O)(=O)[O-])P(CCCCCCS(=O)(=O)[O-])CCCCCCS(=O)(=O)[O-] InChI=1S/C27H58O12P2S4/c1-27(41(20-12-4-8-16-24-44(34,35)36)21-13-5-9-17-25-45(37,38)39)26-40(18-10-2-6-14-22-42(28,29)30)19-11-3-7-15-23-43(31,32)33/h27H,2-26H2,1H3,(H,28,29,30)(H,31,32,33)(H,34,35,36)(H,37,38,39)/p-4 YPMUOTUBHMAYIG-UHFFFAOYSA-J +0394_00051 C14H34O4SSi2 1.0179 CCO[SiH](CCCSCCC[SiH](OCC)OCC)OCC InChI=1S/C14H34O4SSi2/c1-5-15-20(16-6-2)13-9-11-19-12-10-14-21(17-7-3)18-8-4/h20-21H,5-14H2,1-4H3 TXCDUUVXZQIMPW-UHFFFAOYSA-N +0394_00052 C4H5N3O 1.0181 C1=C(NC(=O)N=C1)N InChI=1S/C4H5N3O/c5-3-1-2-6-4(8)7-3/h1-2H,(H3,5,6,7,8) OPTASPLRGRRNAP-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Diazines (CHEMONTID:0001346) Pyrimidines and pyrimidine derivatives (CHEMONTID:0000075) Pyrimidones (CHEMONTID:0000291) NA (NA) +0394_00053 C10H15N5O3 1.0307 C1=NC2=C(N1CCC(CO)CO)N=C(NC2=O)N InChI=1S/C10H15N5O3/c11-10-13-8-7(9(18)14-10)12-5-15(8)2-1-6(3-16)4-17/h5-6,16-17H,1-4H2,(H3,11,13,14,18) JNTOCHDNEULJHD-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Imidazopyrimidines (CHEMONTID:0001797) Purines and purine derivatives (CHEMONTID:0000245) Purinones (CHEMONTID:0000597) Hypoxanthines (CHEMONTID:0000246) +0394_00054 C5H11NO2S 1.038375 CSCCC(C(=O)O)N InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8) FFEARJCKVFRZRR-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0394_00055 C11H20N2O5 1.051191667 CC(C)CC(C(=O)NC(CCC(=O)O)C(=O)O)N InChI=1S/C11H20N2O5/c1-6(2)5-7(12)10(16)13-8(11(17)18)3-4-9(14)15/h6-8H,3-5,12H2,1-2H3,(H,13,16)(H,14,15)(H,17,18) NFNVDJGXRFEYTK-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Peptides (CHEMONTID:0000348) Dipeptides (CHEMONTID:0004830) +0394_00056 C11H20N2O5 1.051191667 CCC(C)C(C(=O)NC(CCC(=O)O)C(=O)O)N InChI=1S/C11H20N2O5/c1-3-6(2)9(12)10(16)13-7(11(17)18)4-5-8(14)15/h6-7,9H,3-5,12H2,1-2H3,(H,13,16)(H,14,15)(H,17,18) KTGFOCFYOZQVRJ-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Peptides (CHEMONTID:0000348) Dipeptides (CHEMONTID:0004830) +0394_00057 C8H15NO4 1.0518 CN1C2CCC1(C(C(C2O)O)O)O InChI=1S/C8H15NO4/c1-9-4-2-3-8(9,13)7(12)6(11)5(4)10/h4-7,10-13H,2-3H2,1H3 GZDWTPRPLBRISA-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Alkaloids and derivatives (CHEMONTID:0000279) Tropane alkaloids (CHEMONTID:0000492) NA (NA) NA (NA) NA (NA) +0394_00058 C15H14O7 1.053016667 C1C(C(OC2=CC(=CC(=C21)O)O)C3=CC(=C(C(=C3)O)O)O)O InChI=1S/C15H14O7/c16-7-3-9(17)8-5-12(20)15(22-13(8)4-7)6-1-10(18)14(21)11(19)2-6/h1-4,12,15-21H,5H2 XMOCLSLCDHWDHP-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Flavonoids (CHEMONTID:0000334) Flavans (CHEMONTID:0000337) Flavan-3-ols (CHEMONTID:0003012) Catechins (CHEMONTID:0001584) +0394_00059 C32H26O14 1.05375 CC1C2=C(CC(O1)CC(=O)O)C(=O)C3=C(C2=O)C(=O)C(=CC3=O)C4=CC(=C5C(=C4O)C(=C6C(OC(CC6=C5O)CC(=O)O)C)O)O InChI=1S/C32H26O14/c1-9-21-15(3-11(45-9)5-19(35)36)29(41)23-17(33)7-13(27(39)25(23)31(21)43)14-8-18(34)24-26(28(14)40)32(44)22-10(2)46-12(6-20(37)38)4-16(22)30(24)42/h7-12,33,39,41,43H,3-6H2,1-2H3,(H,35,36)(H,37,38) MGFJRQUGYNFFDQ-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Isochromanequinones (CHEMONTID:0001649) NA (NA) NA (NA) NA (NA) +0394_00060 C6H6N2O 1.061883333 CC(=O)C1=NC=CN=C1 InChI=1S/C6H6N2O/c1-5(9)6-4-7-2-3-8-6/h2-4H,1H3 DBZAKQWXICEWNW-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbonyl compounds (CHEMONTID:0001831) Ketones (CHEMONTID:0000118) Aryl ketones (CHEMONTID:0003670) +0394_00061 C6H6N2O 1.061883333 C1=CC(=CN=C1)C(=O)N InChI=1S/C6H6N2O/c7-6(9)5-2-1-3-8-4-5/h1-4H,(H2,7,9) DFPAKSUCGFBDDF-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Pyridines and derivatives (CHEMONTID:0000089) Pyridinecarboxylic acids and derivatives (CHEMONTID:0001322) Pyridinecarboxamides (CHEMONTID:0001326) Nicotinamides (CHEMONTID:0002253) +0394_00062 C5H4N4O 1.104916667 C1=NC2=C(N1)C(=O)NC=N2 InChI=1S/C5H4N4O/c10-5-3-4(7-1-6-3)8-2-9-5/h1-2H,(H2,6,7,8,9,10) FDGQSTZJBFJUBT-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Imidazopyrimidines (CHEMONTID:0001797) Purines and purine derivatives (CHEMONTID:0000245) Purinones (CHEMONTID:0000597) Hypoxanthines (CHEMONTID:0000246) +0394_00063 C5H4N4O 1.104916667 C1=NNC2=C1C(=O)NC=N2 InChI=1S/C5H4N4O/c10-5-3-1-8-9-4(3)6-2-7-5/h1-2H,(H2,6,7,8,9,10) OFCNXPDARWKPPY-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Pyrazolopyrimidines (CHEMONTID:0000305) Pyrazolo[3,4-d]pyrimidines (CHEMONTID:0004387) NA (NA) NA (NA) +0394_00064 C30H22O12 1.111491667 CC1=CC(=C2C(=C1O)C(=O)C3=C(C2=O)C(=O)C4C(C3C5C46C(=C(C7=C(C=C(C(=C7C6=O)O)C)O)O)C(=O)CC5O)O)O InChI=1S/C30H22O12/c1-6-3-8(31)12-16(22(6)35)25(38)14-15-19-10(33)5-11(34)20-26(39)13-9(32)4-7(2)23(36)18(13)29(42)30(19,20)21(27(15)40)28(41)17(14)24(12)37/h3-4,10,15,19,21,27,31-33,35-36,39-40H,5H2,1-2H3 NYZUFCNQVDNNGN-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Anthracenes (CHEMONTID:0000018) Anthraquinones 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(CHEMONTID:0000012) Fatty Acyls (CHEMONTID:0003909) Fatty amides (CHEMONTID:0000331) N-acyl amines (CHEMONTID:0001096) NA (NA) +0394_00090 C27H32O5 4.367375 CC(=CCC1=C(C=C2C(=C1OC)CC(CO2)C3=C4C(=C(C=C3)O)C=CC(O4)(C)C)OC)C InChI=1S/C27H32O5/c1-16(2)7-8-20-23(29-5)14-24-21(25(20)30-6)13-17(15-31-24)18-9-10-22(28)19-11-12-27(3,4)32-26(18)19/h7,9-12,14,17,28H,8,13,15H2,1-6H3 RVKDAOFCDAPVGX-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Isoflavonoids (CHEMONTID:0002506) Pyranoisoflavonoids (CHEMONTID:0003530) NA (NA) NA (NA) +0394_00091 C26H45NO7S 4.428233333 CC(CCC(=O)NCCS(=O)(=O)O)C1CCC2C1(CCC3C2C(C(C4C3(CCC(C4)O)C)O)O)C InChI=1S/C26H45NO7S/c1-15(4-7-21(29)27-12-13-35(32,33)34)17-5-6-18-22-19(9-11-25(17,18)2)26(3)10-8-16(28)14-20(26)23(30)24(22)31/h15-20,22-24,28,30-31H,4-14H2,1-3H3,(H,27,29)(H,32,33,34) XSOLDPYUICCHJX-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Steroids and steroid derivatives (CHEMONTID:0000258) Bile acids, alcohols and derivatives (CHEMONTID:0001445) Taurinated bile acids and derivatives (CHEMONTID:0001159) NA (NA) +0394_00092 C26H45NO7S 4.428233333 CC(CCC(=O)NCCS(=O)(=O)O)C1CCC2C1(C(CC3C2C(CC4C3(CCC(C4)O)C)O)O)C InChI=1S/C26H45NO7S/c1-15(4-7-23(31)27-10-11-35(32,33)34)18-5-6-19-24-20(14-22(30)26(18,19)3)25(2)9-8-17(28)12-16(25)13-21(24)29/h15-22,24,28-30H,4-14H2,1-3H3,(H,27,31)(H,32,33,34) WBWWGRHZICKQGZ-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Steroids and steroid derivatives (CHEMONTID:0000258) Bile acids, alcohols and derivatives (CHEMONTID:0001445) Taurinated bile acids and derivatives (CHEMONTID:0001159) NA (NA) +0394_00093 C24H40O12 4.4369 CC1=CC(=O)CC(C1(CCC(C)OC2C(C(C(C(O2)COC3C(C(CO3)(CO)O)O)O)O)O)O)(C)C InChI=1S/C24H40O12/c1-12-7-14(26)8-22(3,4)24(12,32)6-5-13(2)35-20-18(29)17(28)16(27)15(36-20)9-33-21-19(30)23(31,10-25)11-34-21/h7,13,15-21,25,27-32H,5-6,8-11H2,1-4H3 VXZUZURNJDKPBW-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Fatty Acyls (CHEMONTID:0003909) Fatty acyl glycosides (CHEMONTID:0001766) Fatty acyl glycosides of mono- and disaccharides (CHEMONTID:0003861) NA (NA) +0394_00094 C24H40O12 4.4369 CC1=CC(CC(C1(C=CC(C)OC2C(C(C(C(O2)COC3C(C(CO3)(CO)O)O)O)O)O)O)(C)C)O InChI=1S/C24H40O12/c1-12-7-14(26)8-22(3,4)24(12,32)6-5-13(2)35-20-18(29)17(28)16(27)15(36-20)9-33-21-19(30)23(31,10-25)11-34-21/h5-7,13-21,25-32H,8-11H2,1-4H3 FCEJNLVNFSUDTK-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Fatty Acyls (CHEMONTID:0003909) Fatty acyl glycosides (CHEMONTID:0001766) Fatty acyl glycosides of mono- and disaccharides (CHEMONTID:0003861) NA (NA) +0394_00095 C22H40O11 4.52035 CC(CCC=C(C)C)CCOC1C(C(C(C(O1)CO)O)O)OC2C(C(C(C(O2)CO)O)O)O InChI=1S/C22H40O11/c1-11(2)5-4-6-12(3)7-8-30-22-20(18(28)16(26)14(10-24)32-22)33-21-19(29)17(27)15(25)13(9-23)31-21/h5,12-29H,4,6-10H2,1-3H3 UPVBTYUCCOHEPJ-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Prenol lipids (CHEMONTID:0000259) Terpene glycosides (CHEMONTID:0002049) NA (NA) NA (NA) +0394_00096 C19H24N2O3 4.52035 CC(CCC1=CC=CC=C1)NCC(C2=CC(=C(C=C2)O)C(=O)N)O InChI=1S/C19H24N2O3/c1-13(7-8-14-5-3-2-4-6-14)21-12-18(23)15-9-10-17(22)16(11-15)19(20)24/h2-6,9-11,13,18,21-23H,7-8,12H2,1H3,(H2,20,24) SGUAFYQXFOLMHL-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Benzoic acids and derivatives (CHEMONTID:0000176) Hydroxybenzoic acid derivatives (CHEMONTID:0001248) Salicylic acid and derivatives (CHEMONTID:0000487) +0394_00097 C27H44NO7P 4.653633333 CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)OCC(COP(=O)(O)OCCN)O InChI=1S/C27H44NO7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-27(30)33-24-26(29)25-35-36(31,32)34-23-22-28/h3-4,6-7,9-10,12-13,15-16,18-19,26,29H,2,5,8,11,14,17,20-25,28H2,1H3,(H,31,32) XEVRBOQZSXWGQO-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Glycerophospholipids (CHEMONTID:0000256) Glycerophosphoethanolamines (CHEMONTID:0002215) Lysophosphatidylethanolamines (CHEMONTID:0001405) 1-acyl-sn-glycero-3-phosphoethanolamines (CHEMONTID:0001677) +0394_00098 C27H44NO7P 4.653633333 CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)OC(CO)COP(=O)(O)OCCN InChI=1S/C27H44NO7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-27(30)35-26(24-29)25-34-36(31,32)33-23-22-28/h3-4,6-7,9-10,12-13,15-16,18-19,26,29H,2,5,8,11,14,17,20-25,28H2,1H3,(H,31,32) TWBVHOYVCUOMJY-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Glycerophospholipids (CHEMONTID:0000256) Glycerophosphoethanolamines (CHEMONTID:0002215) Lysophosphatidylethanolamines (CHEMONTID:0001405) 2-acyl-sn-glycero-3-phosphoethanolamines (CHEMONTID:0001680) +0394_00099 C34H40N4O4 4.775116667 CC1=C2CC3=C(C(=C(N3)CC4=C(C(=C(N4)CC5=C(C(=C(N5)CC(=C1CCC(=O)O)N2)CCC(=O)O)C)C=C)C)C=C)C InChI=1S/C34H40N4O4/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25/h7-8,35-38H,1-2,9-16H2,3-6H3,(H,39,40)(H,41,42) UHSGPDMIQQYNAX-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Tetrapyrroles and derivatives (CHEMONTID:0001455) Porphyrins (CHEMONTID:0000212) NA (NA) NA (NA) +0394_00100 C32H56O13 4.812275 CC(=CCCC(C)(C=C)OC1C(C(C(C(O1)CO)O)O)O)CCC=C(C)CCC(C(C)(C)O)OC2C(C(C(C(O2)CO)O)O)O InChI=1S/C32H56O13/c1-7-32(6,45-30-28(40)26(38)24(36)21(17-34)43-30)15-9-12-18(2)10-8-11-19(3)13-14-22(31(4,5)41)44-29-27(39)25(37)23(35)20(16-33)42-29/h7,11-12,20-30,33-41H,1,8-10,13-17H2,2-6H3 OZHKUJVWCFTHRG-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Prenol lipids (CHEMONTID:0000259) Terpene glycosides (CHEMONTID:0002049) Diterpene glycosides (CHEMONTID:0001755) NA (NA) +0394_00101 C14H26O7 4.885483333 CCCCCC(=O)CCOC1C(C(C(C(O1)CO)O)O)O InChI=1S/C14H26O7/c1-2-3-4-5-9(16)6-7-20-14-13(19)12(18)11(17)10(8-15)21-14/h10-15,17-19H,2-8H2,1H3 LXYZKMJJLXYZTE-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Fatty Acyls (CHEMONTID:0003909) Fatty acyl glycosides (CHEMONTID:0001766) Fatty acyl glycosides of mono- and disaccharides (CHEMONTID:0003861) NA (NA) +0394_00102 C21H42NO7P 4.906708333 CCCCCCC=CCCCCCCCC(=O)OCC(COP(=O)(O)OCCN)O InChI=1S/C21H42NO7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-21(24)27-18-20(23)19-29-30(25,26)28-17-16-22/h7-8,20,23H,2-6,9-19,22H2,1H3,(H,25,26) DSOWUEHXZJUNID-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Glycerophospholipids (CHEMONTID:0000256) Glycerophosphoethanolamines (CHEMONTID:0002215) Lysophosphatidylethanolamines (CHEMONTID:0001405) 1-acyl-sn-glycero-3-phosphoethanolamines (CHEMONTID:0001677) +0394_00103 C21H42NO7P 4.906708333 CCCCCCC=CCCCCCCCC(=O)OC(CO)COP(=O)(O)OCCN InChI=1S/C21H42NO7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-21(24)29-20(18-23)19-28-30(25,26)27-17-16-22/h7-8,20,23H,2-6,9-19,22H2,1H3,(H,25,26) MAFRHGZTIOAXEL-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Glycerophospholipids (CHEMONTID:0000256) Glycerophosphoethanolamines (CHEMONTID:0002215) Lysophosphatidylethanolamines (CHEMONTID:0001405) 2-acyl-sn-glycero-3-phosphoethanolamines (CHEMONTID:0001680) +0394_00104 C12H17NO2 4.980708333 CN1CCC2=CC(=C(C=C2C1)OC)OC InChI=1S/C12H17NO2/c1-13-5-4-9-6-11(14-2)12(15-3)7-10(9)8-13/h6-7H,4-5,8H2,1-3H3 TXPPKWZEHFNZOE-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Tetrahydroisoquinolines (CHEMONTID:0002955) NA (NA) NA (NA) NA (NA) +0394_00105 C12H17NO2 4.980708333 CC1(N(CC(O1)C2=CC=C(C=C2)O)C)C InChI=1S/C12H17NO2/c1-12(2)13(3)8-11(15-12)9-4-6-10(14)7-5-9/h4-7,11,14H,8H2,1-3H3 JJIWDWMLQCSXFB-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Phenols (CHEMONTID:0000134) 1-hydroxy-2-unsubstituted benzenoids (CHEMONTID:0004646) NA (NA) NA (NA) +0394_00106 C12H17NO2 4.980708333 CC(C)COC(=O)C1=CC=CC=C1NC InChI=1S/C12H17NO2/c1-9(2)8-15-12(14)10-6-4-5-7-11(10)13-3/h4-7,9,13H,8H2,1-3H3 WKYZGTHZBSYUFI-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Benzoic acids and derivatives (CHEMONTID:0000176) Benzoic acid esters (CHEMONTID:0001350) NA (NA) +0394_00107 C12H17NO2 4.980708333 CC1=C2CCCN2C(=C1C)C(=O)C(C)O InChI=1S/C12H17NO2/c1-7-8(2)11(12(15)9(3)14)13-6-4-5-10(7)13/h9,14H,4-6H2,1-3H3 ZCNNVEPQSPOCJM-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Pyrrolizines (CHEMONTID:0000219) NA (NA) NA (NA) NA (NA) +0394_00108 C20H30O4 4.987283333 CCC=CCC=CCC(C=CC=CC=CC(CCCC(=O)O)O)O InChI=1S/C20H30O4/c1-2-3-4-5-6-9-13-18(21)14-10-7-8-11-15-19(22)16-12-17-20(23)24/h3-4,6-11,14-15,18-19,21-22H,2,5,12-13,16-17H2,1H3,(H,23,24) BISQPGCQOHLHQK-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Fatty Acyls (CHEMONTID:0003909) Eicosanoids (CHEMONTID:0000513) Hydroxyeicosapentaenoic acids (CHEMONTID:0000214) NA (NA) +0394_00109 C20H30O4 4.987283333 CC(C)C1=CC2(CCC3C(C2CC1=O)(CCCC3(C)C(=O)O)C)O InChI=1S/C20H30O4/c1-12(2)13-11-20(24)9-6-15-18(3,16(20)10-14(13)21)7-5-8-19(15,4)17(22)23/h11-12,15-16,24H,5-10H2,1-4H3,(H,22,23) BDGVLOCEQIJJDJ-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Prenol lipids (CHEMONTID:0000259) Diterpenoids (CHEMONTID:0001551) NA (NA) NA (NA) +0394_00110 C20H30O4 4.987283333 CCCCCC(=O)CCC1C=CC(=O)C1CC=CCCCC(=O)O InChI=1S/C20H30O4/c1-2-3-6-9-17(21)14-12-16-13-15-19(22)18(16)10-7-4-5-8-11-20(23)24/h4,7,13,15-16,18H,2-3,5-6,8-12,14H2,1H3,(H,23,24) FMKLAIBZMCURLI-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Fatty Acyls (CHEMONTID:0003909) Eicosanoids (CHEMONTID:0000513) Prostaglandins and related compounds (CHEMONTID:0000514) NA (NA) +0394_00111 C20H30O4 4.987283333 CCCCCC(C=CC1=CCC(=O)C1CC=CCCCC(=O)O)O InChI=1S/C20H30O4/c1-2-3-6-9-17(21)14-12-16-13-15-19(22)18(16)10-7-4-5-8-11-20(23)24/h4,7,12-14,17-18,21H,2-3,5-6,8-11,15H2,1H3,(H,23,24) CMBOTAQMTNMTBD-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Fatty Acyls (CHEMONTID:0003909) Eicosanoids (CHEMONTID:0000513) Prostaglandins and related compounds (CHEMONTID:0000514) NA (NA) +0394_00112 C22H32O5 5.01315 CCC=CCC(C(C=CC=CC=CC=CC(CC=CCCC(=O)O)O)O)O InChI=1S/C22H32O5/c1-2-3-9-16-20(24)21(25)17-12-7-5-4-6-10-14-19(23)15-11-8-13-18-22(26)27/h3-12,14,17,19-21,23-25H,2,13,15-16,18H2,1H3,(H,26,27) IKFAUGXNBOBQDM-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Fatty Acyls (CHEMONTID:0003909) Fatty acids and conjugates (CHEMONTID:0000262) Very long-chain fatty acids (CHEMONTID:0002950) NA (NA) +0394_00113 C22H32O5 5.01315 CCC=CCC(C=CC=CC=CC=CC(C(CC=CCCC(=O)O)O)O)O InChI=1S/C22H32O5/c1-2-3-9-14-19(23)15-10-6-4-5-7-11-16-20(24)21(25)17-12-8-13-18-22(26)27/h3-12,15-16,19-21,23-25H,2,13-14,17-18H2,1H3,(H,26,27) OIWTWACQMDFHJG-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Fatty Acyls (CHEMONTID:0003909) Fatty acids and conjugates (CHEMONTID:0000262) Very long-chain fatty acids (CHEMONTID:0002950) NA (NA) +0394_00114 C22H32O5 5.01315 CC12CCC(=O)C=C1CCC3C2C(CC4(C3CCC4C(CC(=O)O)O)C)O InChI=1S/C22H32O5/c1-21-8-7-13(23)9-12(21)3-4-14-15-5-6-16(17(24)10-19(26)27)22(15,2)11-18(25)20(14)21/h9,14-18,20,24-25H,3-8,10-11H2,1-2H3,(H,26,27) MSUMOHDXPKCNSB-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Steroids and steroid derivatives (CHEMONTID:0000258) Androstane steroids (CHEMONTID:0003568) Androgens and derivatives (CHEMONTID:0001467) NA (NA) +0394_00115 C16H30O8 5.0803 CC1CCC(CC1OC2C(C(C(C(O2)CO)O)O)O)C(C)(CO)O InChI=1S/C16H30O8/c1-8-3-4-9(16(2,22)7-18)5-10(8)23-15-14(21)13(20)12(19)11(6-17)24-15/h8-15,17-22H,3-7H2,1-2H3 SNALOKSNSOHGKY-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Prenol lipids (CHEMONTID:0000259) Terpene glycosides (CHEMONTID:0002049) NA (NA) NA (NA) +0394_00116 C16H30O8 5.0803 CC1CCC(CC1O)C(C)(COC2C(C(C(C(O2)CO)O)O)O)O InChI=1S/C16H30O8/c1-8-3-4-9(5-10(8)18)16(2,22)7-23-15-14(21)13(20)12(19)11(6-17)24-15/h8-15,17-22H,3-7H2,1-2H3 KRTKKVIKRTZKGY-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Prenol lipids (CHEMONTID:0000259) Terpene glycosides (CHEMONTID:0002049) NA (NA) NA (NA) +0394_00117 C16H30O8 5.0803 CC1(CCC(CC1O)C(C)(C)OC2C(C(C(C(O2)CO)O)O)O)O InChI=1S/C16H30O8/c1-15(2,8-4-5-16(3,22)10(18)6-8)24-14-13(21)12(20)11(19)9(7-17)23-14/h8-14,17-22H,4-7H2,1-3H3 RPCUMNYZTIHHPA-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbohydrates and carbohydrate conjugates (CHEMONTID:0000011) Glycosyl compounds (CHEMONTID:0002105) O-glycosyl compounds (CHEMONTID:0002207) +0394_00118 C16H30O8 5.0803 CC(C)(C1CCC(CC1)(CO)O)OC2C(C(C(C(O2)CO)O)O)O InChI=1S/C16H30O8/c1-15(2,9-3-5-16(22,8-18)6-4-9)24-14-13(21)12(20)11(19)10(7-17)23-14/h9-14,17-22H,3-8H2,1-2H3 PHDIOUHOXBJRFB-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbohydrates and carbohydrate conjugates (CHEMONTID:0000011) Glycosyl compounds (CHEMONTID:0002105) O-glycosyl compounds (CHEMONTID:0002207) +0394_00119 C22H34O5 5.167241667 CC(=O)OC1(CC23CCC4C(C2CCC1C3)(CCCC4(C)O)C)C(=O)OC InChI=1S/C22H34O5/c1-14(23)27-22(18(24)26-4)13-21-11-8-16-19(2,9-5-10-20(16,3)25)17(21)7-6-15(22)12-21/h15-17,25H,5-13H2,1-4H3 XLXLWRGGUYSHOH-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Prenol lipids (CHEMONTID:0000259) Diterpenoids (CHEMONTID:0001551) Kaurane diterpenoids (CHEMONTID:0003782) NA (NA) +0394_00120 C25H50NO9P 5.172875 CCCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCC(C(=O)O)N)O InChI=1S/C25H50NO9P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24(28)33-19-22(27)20-34-36(31,32)35-21-23(26)25(29)30/h22-23,27H,2-21,26H2,1H3,(H,29,30)(H,31,32) QZTQWDNDCFZUCX-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Glycerophospholipids (CHEMONTID:0000256) Glycerophosphoserines (CHEMONTID:0002218) Lysophosphatidylserines (CHEMONTID:0001377) 1-acyl-glycerol-3-phosphoserines (CHEMONTID:0001681) +0394_00121 C24H36O6 5.18035 CCC(C)C(=O)OC1CC(C=C2C1C(C(C=C2)C)CCC3CC(CC(=O)O3)O)(C)O InChI=1S/C24H36O6/c1-5-14(2)23(27)30-20-13-24(4,28)12-16-7-6-15(3)19(22(16)20)9-8-18-10-17(25)11-21(26)29-18/h6-7,12,14-15,17-20,22,25,28H,5,8-11,13H2,1-4H3 FUCXPWLYQFERRA-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Lactones (CHEMONTID:0000050) Delta valerolactones (CHEMONTID:0001244) NA (NA) NA (NA) +0394_00122 C24H36O6 5.18035 COC(=CC(=O)OC)C(=O)C(CCCCCCCC=CCC=CCC=C)C(=O)OC InChI=1S/C24H36O6/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20(24(27)30-4)23(26)21(28-2)19-22(25)29-3/h5,7-8,10-11,19-20H,1,6,9,12-18H2,2-4H3 DSALQCDYXNDYHC-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Keto acids and derivatives (CHEMONTID:0000389) Beta-keto acids and derivatives (CHEMONTID:0001114) NA (NA) NA (NA) +0394_00123 C32H60NO10P 5.433291667 CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCC(C=CC=O)O InChI=1S/C32H60NO10P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-22-31(36)40-27-30(28-42-44(38,39)41-26-24-33(2,3)4)43-32(37)23-18-20-29(35)21-19-25-34/h19,21,25,29-30,35H,5-18,20,22-24,26-28H2,1-4H3 LQATVQHXAXOSAU-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Glycerophospholipids (CHEMONTID:0000256) Glycerophosphocholines (CHEMONTID:0002213) Phosphatidylcholines (CHEMONTID:0001408) NA (NA) +0394_00124 C32H60NO10P 5.433291667 CCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCC=CCCCC)COP(=O)(O)OCC(C(=O)O)N InChI=1S/C32H60NO10P/c1-3-5-7-9-11-13-14-16-17-19-21-23-30(34)40-25-28(26-41-44(38,39)42-27-29(33)32(36)37)43-31(35)24-22-20-18-15-12-10-8-6-4-2/h9,11,28-29H,3-8,10,12-27,33H2,1-2H3,(H,36,37)(H,38,39) BJLYAMRCULEYQU-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Glycerophospholipids (CHEMONTID:0000256) Glycerophosphoserines (CHEMONTID:0002218) Phosphatidylserines (CHEMONTID:0001367) NA (NA) +0394_00125 C37H50N6O6 5.471791667 CCC(C)C(C(=O)NC(C(C)C)C(=O)NC1C(=O)NC(C(=O)NCC(=O)C2=CC=C(C=C2)OC1(C)C)CC3=CNC4=CC=CC=C43)N(C)C InChI=1S/C37H50N6O6/c1-9-22(4)31(43(7)8)35(47)41-30(21(2)3)34(46)42-32-36(48)40-28(18-24-19-38-27-13-11-10-12-26(24)27)33(45)39-20-29(44)23-14-16-25(17-15-23)49-37(32,5)6/h10-17,19,21-22,28,30-32,38H,9,18,20H2,1-8H3,(H,39,45)(H,40,48)(H,41,47)(H,42,46) ATQXXRJEZULCTG-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Peptides (CHEMONTID:0000348) Oligopeptides (CHEMONTID:0004831) +0394_00126 C29H40O5 5.530508333 CCC(=O)C1CC(C2(O1)CC(=O)C3(C2(CCC4=C3CCC5C4(C=CC(=O)C5(C)CO)C)C)C)C InChI=1S/C29H40O5/c1-7-20(31)21-14-17(2)29(34-21)15-24(33)28(6)19-8-9-22-25(3,18(19)10-13-27(28,29)5)12-11-23(32)26(22,4)16-30/h11-12,17,21-22,30H,7-10,13-16H2,1-6H3 BQWYLPVWSPZWPN-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Steroids and steroid derivatives (CHEMONTID:0000258) Oxosteroids (CHEMONTID:0001194) NA (NA) NA (NA) +0394_00127 C37H64O13 5.563558333 CC(C)C(CCC(C)C1CC(C2C1(CCC3C2(CC(C4C3(CCC(C4)OC5C(C(C(CO5)O)O)O)C)O)O)C)O)OC6C(C(C(CO6)O)O)O InChI=1S/C37H64O13/c1-17(2)26(50-34-31(45)29(43)25(41)16-48-34)7-6-18(3)20-13-22(38)32-36(20,5)11-9-27-35(4)10-8-19(12-21(35)23(39)14-37(27,32)46)49-33-30(44)28(42)24(40)15-47-33/h17-34,38-46H,6-16H2,1-5H3 RUJMEHNWWBTFFU-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Steroids and steroid derivatives (CHEMONTID:0000258) Steroidal glycosides (CHEMONTID:0001013) NA (NA) NA (NA) +0394_00128 C24H49O9P 5.642733333 CCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCC(CO)O)O InChI=1S/C24H49O9P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-24(28)31-19-23(27)21-33-34(29,30)32-20-22(26)18-25/h22-23,25-27H,2-21H2,1H3,(H,29,30) HFJVKBVEKQHVTO-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Glycerophospholipids (CHEMONTID:0000256) Glycerophosphoglycerols (CHEMONTID:0002216) Lysophosphatidylglycerols (CHEMONTID:0000297) NA (NA) +0394_00129 C24H49O9P 5.642733333 CCCCCCCCCCCCCCCCCC(=O)OC(CO)COP(=O)(O)OCC(CO)O InChI=1S/C24H49O9P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-24(28)33-23(19-26)21-32-34(29,30)31-20-22(27)18-25/h22-23,25-27H,2-21H2,1H3,(H,29,30) ZYKIFISVQNGKFE-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Glycerophospholipids (CHEMONTID:0000256) Glycerophosphoglycerols (CHEMONTID:0002216) Lysophosphatidylglycerols (CHEMONTID:0000297) NA (NA) +0394_00130 C9H18N5O15P3 5.675283333 C(C(C(C1C(N(C2=C(N1)C(=O)NC(=N2)N)O)O)O)O)OP(=O)(O)OP(=O)(O)OP(=O)(O)O InChI=1S/C9H18N5O15P3/c10-9-12-6-4(7(17)13-9)11-3(8(18)14(6)19)5(16)2(15)1-27-31(23,24)29-32(25,26)28-30(20,21)22/h2-3,5,8,11,15-16,18-19H,1H2,(H,23,24)(H,25,26)(H2,20,21,22)(H3,10,12,13,17) LANZWJSPZAYYNO-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Pteridines and derivatives (CHEMONTID:0000109) Pterins and derivatives (CHEMONTID:0000110) Biopterins and derivatives (CHEMONTID:0001651) NA (NA) +0394_00131 C15H20O5 6.310883333 CC1C2C(CC1=O)C(=C)CCC3C2OC(=O)C3(CO)O InChI=1S/C15H20O5/c1-7-3-4-10-13(20-14(18)15(10,19)6-16)12-8(2)11(17)5-9(7)12/h8-10,12-13,16,19H,1,3-6H2,2H3 XJUFXNXZZRHROZ-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Prenol lipids (CHEMONTID:0000259) Terpene lactones (CHEMONTID:0001283) Sesquiterpene lactones (CHEMONTID:0001543) Guaianolides and derivatives (CHEMONTID:0001770) +0394_00132 C15H20O5 6.310883333 CC12CCC(OC1C3C(CCC(=O)C2)C(=C)C(=O)O3)O InChI=1S/C15H20O5/c1-8-10-4-3-9(16)7-15(2)6-5-11(17)19-13(15)12(10)20-14(8)18/h10-13,17H,1,3-7H2,2H3 LBKCMFUBEOROEX-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Oxanes (CHEMONTID:0002012) NA (NA) NA (NA) NA (NA) +0394_00133 C15H20O5 6.310883333 CC12CCC(C(=CCC3C(C1O)OC(=O)C3=C)C2)OO InChI=1S/C15H20O5/c1-8-10-4-3-9-7-15(2,6-5-11(9)20-18)13(16)12(10)19-14(8)17/h3,10-13,16,18H,1,4-7H2,2H3 JXXWNBNYEWOORY-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Prenol lipids (CHEMONTID:0000259) Terpene lactones (CHEMONTID:0001283) Sesquiterpene lactones (CHEMONTID:0001543) Germacranolides and derivatives (CHEMONTID:0001771) +0394_00134 C15H20O5 6.310883333 CC1(C2CC=C3COC4C3C2(C(CC1O)O)C(=O)O4)C InChI=1S/C15H20O5/c1-14(2)8-4-3-7-6-19-12-11(7)15(8,13(18)20-12)10(17)5-9(14)16/h3,8-12,16-17H,4-6H2,1-2H3 OWJATCNSNAVKNO-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Furofurans (CHEMONTID:0001816) NA (NA) NA (NA) NA (NA) +0394_00135 C15H20O5 6.310883333 CC1=C2C(CC3(C(O3)CCC4(C(C2O)O4)C)C)OC1=O InChI=1S/C15H20O5/c1-7-10-8(18-13(7)17)6-15(3)9(19-15)4-5-14(2)12(20-14)11(10)16/h8-9,11-12,16H,4-6H2,1-3H3 BWSYOMVQMMVGIN-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Prenol lipids (CHEMONTID:0000259) Terpene lactones (CHEMONTID:0001283) NA (NA) NA (NA) +0394_00136 C15H20O5 6.310883333 CC1C2CCC(C3=C(C2OC1=O)C(CC3=O)(C)O)(C)O InChI=1S/C15H20O5/c1-7-8-4-5-14(2,18)10-9(16)6-15(3,19)11(10)12(8)20-13(7)17/h7-8,12,18-19H,4-6H2,1-3H3 ZSOYDVICJGNUTP-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Lactones (CHEMONTID:0000050) Gamma butyrolactones (CHEMONTID:0001245) NA (NA) NA (NA) +0394_00137 C12H25NO2 6.54215 C(CCCCCC(=O)O)CCCCCN InChI=1S/C12H25NO2/c13-11-9-7-5-3-1-2-4-6-8-10-12(14)15/h1-11,13H2,(H,14,15) PBLZLIFKVPJDCO-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Fatty Acyls (CHEMONTID:0003909) Fatty acids and conjugates (CHEMONTID:0000262) Medium-chain fatty acids (CHEMONTID:0003086) NA (NA) +0394_00138 C18H30O6 8.50805 CCCCCC(C=CC1C(C(CC(O1)O)O)CC=CCC(=O)O)O InChI=1S/C18H30O6/c1-2-3-4-7-13(19)10-11-16-14(8-5-6-9-17(21)22)15(20)12-18(23)24-16/h5-6,10-11,13-16,18-20,23H,2-4,7-9,12H2,1H3,(H,21,22) RJHNVFKNIJQTQF-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Fatty Acyls (CHEMONTID:0003909) Eicosanoids (CHEMONTID:0000513) Thromboxanes (CHEMONTID:0000519) NA (NA) +0394_00139 C18H30O6 8.50805 CCCCCC(C=CC1C(CC(C1CC(=O)CCC(=O)O)O)O)O InChI=1S/C18H30O6/c1-2-3-4-5-12(19)6-8-14-15(17(22)11-16(14)21)10-13(20)7-9-18(23)24/h6,8,12,14-17,19,21-22H,2-5,7,9-11H2,1H3,(H,23,24) DNKGWNLXBRCUCF-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Fatty Acyls (CHEMONTID:0003909) Eicosanoids (CHEMONTID:0000513) Prostaglandins and related compounds (CHEMONTID:0000514) NA (NA) +0394_00140 C20H34O7 8.548416667 C(CCC(O)(O)O)CC=CCC(CCC=CC=CC(CCCC(=O)O)O)O InChI=1S/C20H34O7/c21-17(11-6-2-1-5-9-16-20(25,26)27)12-7-3-4-8-13-18(22)14-10-15-19(23)24/h2-4,6,8,13,17-18,21-22,25-27H,1,5,7,9-12,14-16H2,(H,23,24) LSVHZFZMMXHHBS-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Fatty Acyls (CHEMONTID:0003909) Eicosanoids (CHEMONTID:0000513) Hydroxyeicosatrienoic acids (CHEMONTID:0000030) NA (NA) +0394_00141 C33H42O5 8.607683333 CC(=CCC1(C(=O)C(=C(C(=C(C2=CC=CC=C2)O)C1=O)O)CC3C(CCC3(C)O)C(=C)C)CC=C(C)C)C InChI=1S/C33H42O5/c1-20(2)13-17-33(18-14-21(3)4)30(36)25(19-26-24(22(5)6)15-16-32(26,7)38)29(35)27(31(33)37)28(34)23-11-9-8-10-12-23/h8-14,24,26,34-35,38H,5,15-19H2,1-4,6-7H3 XMVYTWVWYJLUHK-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Prenol lipids (CHEMONTID:0000259) Monoterpenoids (CHEMONTID:0001549) Aromatic monoterpenoids (CHEMONTID:0000051) NA (NA) +0394_00142 C23H39NO6S 9.021975 CCCCCC=CCC(CC=CC=CC(C(CCCC(=O)O)O)SCC(C(=O)O)N)O InChI=1S/C23H39NO6S/c1-2-3-4-5-6-8-12-18(25)13-9-7-10-15-21(31-17-19(24)23(29)30)20(26)14-11-16-22(27)28/h6-10,15,18-21,25-26H,2-5,11-14,16-17,24H2,1H3,(H,27,28)(H,29,30) FZJOTYMARNGISF-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Fatty Acyls (CHEMONTID:0003909) Eicosanoids (CHEMONTID:0000513) Hydroxyeicosatrienoic acids (CHEMONTID:0000030) NA (NA) +0394_00143 C21H36O9 9.027066667 CC(=CCCC(=CC(=O)OC1C(C(C(C(O1)CO)O)O)O)C)CCC(C(C)(C)O)O InChI=1S/C21H36O9/c1-12(8-9-15(23)21(3,4)28)6-5-7-13(2)10-16(24)30-20-19(27)18(26)17(25)14(11-22)29-20/h6,10,14-15,17-20,22-23,25-28H,5,7-9,11H2,1-4H3 MSRVZJWXQUEINS-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Prenol lipids (CHEMONTID:0000259) Terpene glycosides (CHEMONTID:0002049) NA (NA) NA (NA) +0394_00144 C12H17N 9.093283333 CC=CC=CC=CC1=NCCCC1 InChI=1S/C12H17N/c1-2-3-4-5-6-9-12-10-7-8-11-13-12/h2-6,9H,7-8,10-11H2,1H3 DHQABWCNLXWKMG-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Pyridines and derivatives (CHEMONTID:0000089) Hydropyridines (CHEMONTID:0002224) Tetrahydropyridines (CHEMONTID:0001934) NA (NA) +0394_00145 C27H45NO4 9.127416667 CCCCCCCCCCCCCCCCCC(=O)NC(CC1=CC=C(C=C1)O)C(=O)O InChI=1S/C27H45NO4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-26(30)28-25(27(31)32)22-23-18-20-24(29)21-19-23/h18-21,25,29H,2-17,22H2,1H3,(H,28,30)(H,31,32) YKWCFTGLODSOSB-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0394_00146 C25H47NO4 9.561491667 CCCCCCCCC=CCCCCCCCC(=O)OC(CC(=O)[O-])C[N+](C)(C)C InChI=1S/C25H47NO4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25(29)30-23(21-24(27)28)22-26(2,3)4/h12-13,23H,5-11,14-22H2,1-4H3 IPOLTUVFXFHAHI-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Fatty Acyls (CHEMONTID:0003909) Fatty acid esters (CHEMONTID:0000324) Acyl carnitines (CHEMONTID:0001095) NA (NA) +0394_00147 C25H47NO4 9.561491667 CCCCCCC=CCCCCCCCCCC(=O)OC(CCC(=O)[O-])[N+](C)(C)C InChI=1S/C25H47NO4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25(29)30-23(26(2,3)4)21-22-24(27)28/h10-11,23H,5-9,12-22H2,1-4H3 HITOYGLMAFIRNI-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Fatty Acyls (CHEMONTID:0003909) Fatty acid esters (CHEMONTID:0000324) NA (NA) NA (NA) +0394_00148 C27H53NO3 9.771425 CCCCCCCCCCCCCCCCCCCCCCCCC(=O)NCC(=O)O InChI=1S/C27H53NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-26(29)28-25-27(30)31/h2-25H2,1H3,(H,28,29)(H,30,31) VUYRTQJMRATAFS-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0394_00149 C28H50O10 9.816125 CCC1C(C(C(C(=O)C(CC(C(C(C(C(C(=O)O1)C)OC2CC(C(C(O2)C)O)(C)O)C)O)(C)O)C)C)O)C InChI=1S/C28H50O10/c1-10-19-14(3)22(30)15(4)21(29)13(2)11-27(8,34)24(31)16(5)23(17(6)26(33)37-19)38-20-12-28(9,35)25(32)18(7)36-20/h13-20,22-25,30-32,34-35H,10-12H2,1-9H3 WWWXDCNRNMZGEN-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Macrolides and analogues (CHEMONTID:0000147) NA (NA) NA (NA) NA (NA) +0394_00150 C42H72O13 9.821775 CC(=CCCC(C)(C1CCC2(C1C(CC3C2(CCC4C3(CCC(C4(C)C)OC5C(C(C(C(O5)CO)O)O)O)C)C)O)C)OC6C(C(C(C(O6)CO)O)O)O)C InChI=1S/C42H72O13/c1-21(2)10-9-14-42(8,55-37-35(51)33(49)31(47)25(20-44)53-37)22-11-16-41(7)29(22)23(45)18-27-39(5)15-13-28(38(3,4)26(39)12-17-40(27,41)6)54-36-34(50)32(48)30(46)24(19-43)52-36/h10,22-37,43-51H,9,11-20H2,1-8H3 SWIROVJVGRGSPO-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Prenol lipids (CHEMONTID:0000259) Triterpenoids (CHEMONTID:0001553) NA (NA) NA (NA) +0394_00151 C42H72O13 9.821775 CC(=CCCC(C)(C1CCC2(C1C(CC3C2(CCC4C3(CCC(C4(C)C)OC5C(C(C(C(O5)CO)O)O)OC6C(C(C(C(O6)CO)O)O)O)C)C)O)C)O)C InChI=1S/C42H72O13/c1-21(2)10-9-14-42(8,51)22-11-16-41(7)29(22)23(45)18-27-39(5)15-13-28(38(3,4)26(39)12-17-40(27,41)6)54-37-35(33(49)31(47)25(20-44)53-37)55-36-34(50)32(48)30(46)24(19-43)52-36/h10,22-37,43-51H,9,11-20H2,1-8H3 RWXIFXNRCLMQCD-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Prenol lipids (CHEMONTID:0000259) Triterpenoids (CHEMONTID:0001553) NA (NA) NA (NA) +0394_00152 C41H64N4O8 9.850358333 CCCCCC1C(C(=O)NC(C(=O)N(C(C(=O)OC(C(=O)N2CCCC2C(=O)N(C(C(=O)O1)C(C)CC)C)C(C)C)CC3=CC=CC=C3)C)C(C)C)C InChI=1S/C41H64N4O8/c1-11-13-15-22-32-28(8)36(46)42-33(25(3)4)38(48)43(9)31(24-29-19-16-14-17-20-29)40(50)53-35(26(5)6)39(49)45-23-18-21-30(45)37(47)44(10)34(27(7)12-2)41(51)52-32/h14,16-17,19-20,25-28,30-35H,11-13,15,18,21-24H2,1-10H3,(H,42,46) NIFSOTSGUFBSPF-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Peptidomimetics (CHEMONTID:0001813) Depsipeptides (CHEMONTID:0001961) Cyclic depsipeptides (CHEMONTID:0001994) NA (NA) +0394_00153 C39H63NO11 9.856358333 CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CC=C6C5(CCC(C6)OC7C(C(C(C(O7)CO)OC8C(C(C(C(O8)C)O)O)O)O)O)C)C)C)NC1 InChI=1S/C39H63NO11/c1-18-8-13-39(40-16-18)19(2)28-26(51-39)15-25-23-7-6-21-14-22(9-11-37(21,4)24(23)10-12-38(25,28)5)48-36-33(46)31(44)34(27(17-41)49-36)50-35-32(45)30(43)29(42)20(3)47-35/h6,18-20,22-36,40-46H,7-17H2,1-5H3 KRQDMAXNTWLTDZ-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Steroids and steroid derivatives (CHEMONTID:0000258) Steroidal glycosides (CHEMONTID:0001013) Steroidal saponins (CHEMONTID:0002364) NA (NA) +0394_00154 C39H63NO11 9.856358333 CC1CCC2C(C3C(N2C1)CC4C3(CCC5C4CC=C6C5(CCC(C6)OC7C(C(C(C(O7)CO)O)OC8C(C(C(C(O8)CO)O)O)O)O)C)C)C InChI=1S/C39H63NO11/c1-18-5-8-25-19(2)29-26(40(25)15-18)14-24-22-7-6-20-13-21(9-11-38(20,3)23(22)10-12-39(24,29)4)48-37-34(47)35(31(44)28(17-42)50-37)51-36-33(46)32(45)30(43)27(16-41)49-36/h6,18-19,21-37,41-47H,5,7-17H2,1-4H3 OCVQAFQRXHOFMV-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Steroids and steroid derivatives (CHEMONTID:0000258) Steroidal glycosides (CHEMONTID:0001013) Steroidal saponins (CHEMONTID:0002364) NA (NA) +0394_00155 C36H60O10 9.900525 CC(=CC(C1C(O1)(C)C)O)C2CCC3(C2C(CC4C3(CC(C5C4(CCC(C5(C)C)O)C)OC6C(C(C(C(O6)CO)O)O)O)C)O)C InChI=1S/C36H60O10/c1-17(13-20(39)30-33(4,5)46-30)18-9-12-35(7)25(18)19(38)14-23-34(6)11-10-24(40)32(2,3)29(34)21(15-36(23,35)8)44-31-28(43)27(42)26(41)22(16-37)45-31/h13,18-31,37-43H,9-12,14-16H2,1-8H3 OUICDHFBMJCDTL-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Prenol lipids (CHEMONTID:0000259) Triterpenoids (CHEMONTID:0001553) NA (NA) NA (NA) +0394_00156 C34H56O9 9.928133333 CC1C2C(CC3C2(CCC4C3CCC5C4(CCC(=O)C5)C)C)OC1(CCC(C)COC6C(C(C(C(O6)CO)O)O)O)OC InChI=1S/C34H56O9/c1-18(17-41-31-30(39)29(38)28(37)26(16-35)42-31)8-13-34(40-5)19(2)27-25(43-34)15-24-22-7-6-20-14-21(36)9-11-32(20,3)23(22)10-12-33(24,27)4/h18-20,22-31,35,37-39H,6-17H2,1-5H3 BDENGJXHUIIQRH-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Steroids and steroid derivatives (CHEMONTID:0000258) Steroidal glycosides (CHEMONTID:0001013) Steroidal saponins (CHEMONTID:0002364) NA (NA) +0394_00157 C32H60O11 10.36936667 CCCCCCCCCCCCCCCC(=O)OC1C(OC(C(C1O)O)OC2C(C(C(OC2OCCCC)CO)O)O)C InChI=1S/C32H60O11/c1-4-6-8-9-10-11-12-13-14-15-16-17-18-19-24(34)42-29-22(3)40-31(28(38)27(29)37)43-30-26(36)25(35)23(21-33)41-32(30)39-20-7-5-2/h22-23,25-33,35-38H,4-21H2,1-3H3 GSHHCUYNHSPHDT-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Fatty Acyls (CHEMONTID:0003909) Fatty acyl glycosides (CHEMONTID:0001766) Fatty acyl glycosides of mono- and disaccharides (CHEMONTID:0003861) NA (NA) +0394_00158 C33H44O3 10.4409 CC1=C(C(CCC1)(C)C)C=CC(=CC=CC(=CC=CC=C(C)C=CC=C(C)C2(C(O2)C(=O)C)O)C)C InChI=1S/C33H44O3/c1-24(16-11-17-26(3)21-22-30-27(4)19-13-23-32(30,7)8)14-9-10-15-25(2)18-12-20-28(5)33(35)31(36-33)29(6)34/h9-12,14-18,20-22,31,35H,13,19,23H2,1-8H3 YDOUJCMZGQTKDH-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Prenol lipids (CHEMONTID:0000259) Triterpenoids (CHEMONTID:0001553) NA (NA) NA (NA) +0394_00159 C24H44O7 10.46288333 CCCCCCCCCCCCCCCCCCOC(=O)CC(CC(=O)O)(C(=O)O)O InChI=1S/C24H44O7/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-31-22(27)20-24(30,23(28)29)19-21(25)26/h30H,2-20H2,1H3,(H,25,26)(H,28,29) REVZBRXEBPWDRA-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Tricarboxylic acids and derivatives (CHEMONTID:0001986) NA (NA) NA (NA) +0394_00160 C24H44O7 10.46288333 CCCCCCCCCCCCCCCCCCOC(=O)C(CC(=O)O)(CC(=O)O)O InChI=1S/C24H44O7/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-31-23(29)24(30,19-21(25)26)20-22(27)28/h30H,2-20H2,1H3,(H,25,26)(H,27,28) QILIJDWPBISFBO-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Tricarboxylic acids and derivatives (CHEMONTID:0001986) NA (NA) NA (NA) +0394_00161 C23H28O5 10.59711667 CC1=CC(=O)C2(C1C3=C(C2=O)C45CCCC(C4C(C3O)OC5=O)(C)C)C(C)C InChI=1S/C23H28O5/c1-10(2)23-12(24)9-11(3)14(23)13-15(19(23)26)22-8-6-7-21(4,5)18(22)17(16(13)25)28-20(22)27/h9-10,14,16-18,25H,6-8H2,1-5H3 IEPYKUBVROCHOQ-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Prenol lipids (CHEMONTID:0000259) Terpene lactones (CHEMONTID:0001283) NA (NA) NA (NA) +0394_00162 C23H28O5 10.59711667 CC1=CC(=CC(=C1C(=O)OC2CC3(C2C(=CC4C3CC(C4)(C)C)C=O)C)O)O InChI=1S/C23H28O5/c1-12-5-15(25)7-17(26)19(12)21(27)28-18-10-23(4)16-9-22(2,3)8-13(16)6-14(11-24)20(18)23/h5-7,11,13,16,18,20,25-26H,8-10H2,1-4H3 NFCOJBIECSQMAM-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Prenol lipids (CHEMONTID:0000259) Sesquiterpenoids (CHEMONTID:0001550) Illudanes and illudins (CHEMONTID:0001777) Melleolides and analogues (CHEMONTID:0001776) +0394_00163 C41H70O12 10.837825 CC(=CCCC(C)(C1CCC2(C1C(CC3C2(CCC4C3(CCC(C4(C)C)OC5C(C(C(C(O5)COC6C(C(C(CO6)O)O)O)O)O)O)C)C)O)C)O)C InChI=1S/C41H70O12/c1-21(2)10-9-14-41(8,49)22-11-16-40(7)29(22)23(42)18-27-38(5)15-13-28(37(3,4)26(38)12-17-39(27,40)6)53-36-34(48)32(46)31(45)25(52-36)20-51-35-33(47)30(44)24(43)19-50-35/h10,22-36,42-49H,9,11-20H2,1-8H3 DGSOBIYFLJXVQZ-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Prenol lipids (CHEMONTID:0000259) Triterpenoids (CHEMONTID:0001553) NA (NA) NA (NA) +0394_00164 C44H57NO4 10.94954167 CC1(C(CCC2(C1CC=C3C2=CCC4(C3(CCC5(C4CC(CC5)(C)COC(=O)C6=CC=CC=C6)C)C)C)C)OC(=O)C7=CC=C(C=C7)N)C InChI=1S/C44H57NO4/c1-39(2)34-18-17-33-32(42(34,5)21-20-36(39)49-38(47)30-13-15-31(45)16-14-30)19-22-44(7)35-27-40(3,23-24-41(35,4)25-26-43(33,44)6)28-48-37(46)29-11-9-8-10-12-29/h8-17,19,34-36H,18,20-28,45H2,1-7H3 VKNUHXUEPNYSDN-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Prenol lipids (CHEMONTID:0000259) Triterpenoids (CHEMONTID:0001553) NA (NA) NA (NA) +0394_00165 C39H54O6 10.98234167 CC1CCC2(CCC3(C(=CCC4C3(CCC5C4(CC(C(C5(C)C)OC(=O)C=CC6=CC=C(C=C6)O)O)C)C)C2C1C)C)C(=O)O InChI=1S/C39H54O6/c1-23-16-19-39(34(43)44)21-20-37(6)27(32(39)24(23)2)13-14-30-36(5)22-28(41)33(35(3,4)29(36)17-18-38(30,37)7)45-31(42)15-10-25-8-11-26(40)12-9-25/h8-13,15,23-24,28-30,32-33,40-41H,14,16-22H2,1-7H3,(H,43,44) FEVUQLLYZLSRLB-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Prenol lipids (CHEMONTID:0000259) Triterpenoids (CHEMONTID:0001553) NA (NA) NA (NA) +0394_00166 C39H54O6 10.98234167 CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CC(C(C5(C)C)OC(=O)C=CC6=CC=C(C=C6)O)O)C)C)C2C1)C)C(=O)O)C InChI=1S/C39H54O6/c1-34(2)18-20-39(33(43)44)21-19-37(6)26(27(39)22-34)13-14-30-36(5)23-28(41)32(35(3,4)29(36)16-17-38(30,37)7)45-31(42)15-10-24-8-11-25(40)12-9-24/h8-13,15,27-30,32,40-41H,14,16-23H2,1-7H3,(H,43,44) KWLOAKAXMOYBRK-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Prenol lipids (CHEMONTID:0000259) Triterpenoids (CHEMONTID:0001553) NA (NA) NA (NA) +0394_00167 C39H54O6 10.98234167 CC(=C)C1CCC2(C1C3CCC4C(C3(CC2)C)(CCC5C4(CC(C(C5(C)C)OC(=O)C=CC6=CC=C(C=C6)O)O)C)C)C(=O)O InChI=1S/C39H54O6/c1-23(2)26-16-19-39(34(43)44)21-20-37(6)27(32(26)39)13-14-30-36(5)22-28(41)33(35(3,4)29(36)17-18-38(30,37)7)45-31(42)15-10-24-8-11-25(40)12-9-24/h8-12,15,26-30,32-33,40-41H,1,13-14,16-22H2,2-7H3,(H,43,44) AQHKWALTXQHZKK-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Prenol lipids (CHEMONTID:0000259) Triterpenoids (CHEMONTID:0001553) NA (NA) NA (NA) +0394_00168 C35H54O10 10.98236667 CCC(C(C)C)C(=O)CC(C)C1=C(C(=O)C2C1(CCC3C2CCC4C3(CCC(C4)OC5C(C(C(C(O5)C(=O)O)O)O)O)C)C)O InChI=1S/C35H54O10/c1-7-20(16(2)3)23(36)14-17(4)24-26(37)27(38)25-21-9-8-18-15-19(10-12-34(18,5)22(21)11-13-35(24,25)6)44-33-30(41)28(39)29(40)31(45-33)32(42)43/h16-22,25,28-31,33,37,39-41H,7-15H2,1-6H3,(H,42,43) NRXAOKUYKSNYAW-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Steroids and steroid derivatives (CHEMONTID:0000258) Steroidal glycosides (CHEMONTID:0001013) Steroid glucuronide conjugates (CHEMONTID:0001447) NA (NA) +0394_00169 C37H50O5 11.01005833 CC1CCC2(CCC3(C(=CCC4C3(CC(=O)C5C4(CCC(C5(C)C)OC(=O)C6=CC=CC=C6)C)C)C2C1C)C)C(=O)O InChI=1S/C37H50O5/c1-22-15-18-37(32(40)41)20-19-35(6)25(29(37)23(22)2)13-14-27-34(5)17-16-28(42-31(39)24-11-9-8-10-12-24)33(3,4)30(34)26(38)21-36(27,35)7/h8-13,22-23,27-30H,14-21H2,1-7H3,(H,40,41) WTRSURIFLHBSLZ-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Prenol lipids (CHEMONTID:0000259) Triterpenoids (CHEMONTID:0001553) NA (NA) NA (NA) +0394_00170 C37H50O5 11.01005833 CC1CCC2(CCC3(C(=CC(=O)C4C3(CCC5C4(CCC(C5(C)C)OC(=O)C6=CC=CC=C6)C)C)C2C1C)C)C(=O)O InChI=1S/C37H50O5/c1-22-13-18-37(32(40)41)20-19-35(6)25(29(37)23(22)2)21-26(38)30-34(5)16-15-28(42-31(39)24-11-9-8-10-12-24)33(3,4)27(34)14-17-36(30,35)7/h8-12,21-23,27-30H,13-20H2,1-7H3,(H,40,41) RGCBYGZECVEZKC-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Prenol lipids (CHEMONTID:0000259) Triterpenoids (CHEMONTID:0001553) NA (NA) NA (NA) +0394_00171 C35H46O4 11.03775 CC1=CC(C(CC1)C(C)C)C2=C(C(=C(C(=C2O)C(=O)CCC3=CC=CC=C3)O)C4C=C(CCC4C(C)C)C)O InChI=1S/C35H46O4/c1-20(2)25-15-12-22(5)18-27(25)30-33(37)31(28-19-23(6)13-16-26(28)21(3)4)35(39)32(34(30)38)29(36)17-14-24-10-8-7-9-11-24/h7-11,18-21,25-28,37-39H,12-17H2,1-6H3 FQRJPQZSBBWOMS-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Linear 1,3-diarylpropanoids (CHEMONTID:0003467) Chalcones and dihydrochalcones (CHEMONTID:0001630) 2'-Hydroxy-dihydrochalcones (CHEMONTID:0003473) NA (NA) +0394_00172 C21H32O2 11.83286667 CC(=O)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)O)C)C InChI=1S/C21H32O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h4,15-19,23H,5-12H2,1-3H3 ORNBQBCIOKFOEO-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Steroids and steroid derivatives (CHEMONTID:0000258) Pregnane steroids (CHEMONTID:0003569) Gluco/mineralocorticoids, progestogins and derivatives (CHEMONTID:0001468) NA (NA) +0394_00173 C21H32O2 11.83286667 CC(C1CCC2C1(CCC3C2CCC4=CC(=O)CCC34C)C)O InChI=1S/C21H32O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h12-13,16-19,22H,4-11H2,1-3H3 RWBRUCCWZPSBFC-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Steroids and steroid derivatives (CHEMONTID:0000258) Pregnane steroids (CHEMONTID:0003569) Gluco/mineralocorticoids, progestogins and derivatives (CHEMONTID:0001468) NA (NA) +0394_00174 C21H32O2 11.83286667 CC(=O)C1CCC2C1(CCC3C2CCC4C3(CCC(=O)C4)C)C InChI=1S/C21H32O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h14,16-19H,4-12H2,1-3H3 XMRPGKVKISIQBV-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Steroids and steroid derivatives (CHEMONTID:0000258) Pregnane steroids (CHEMONTID:0003569) Gluco/mineralocorticoids, progestogins and derivatives (CHEMONTID:0001468) NA (NA) +0394_00175 C36H67O10P 12.06476667 CCCCCCC=CC=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCCC(C)C)COP(=O)(O)OCC(CO)O InChI=1S/C36H67O10P/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-21-24-27-36(40)46-34(31-45-47(41,42)44-29-33(38)28-37)30-43-35(39)26-23-20-18-17-19-22-25-32(2)3/h9-12,32-34,37-38H,4-8,13-31H2,1-3H3,(H,41,42) JDPXOFGDHXVNAK-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Glycerophospholipids (CHEMONTID:0000256) Glycerophosphoglycerols (CHEMONTID:0002216) Phosphatidylglycerols (CHEMONTID:0001358) NA (NA) +0394_00176 C20H38N6O4 12.18168333 CC(C)CC(C(=O)NC(CC(C)C)C(=O)NC(CCCN=C(N)N)C=O)NC(=O)C InChI=1S/C20H38N6O4/c1-12(2)9-16(24-14(5)28)19(30)26-17(10-13(3)4)18(29)25-15(11-27)7-6-8-23-20(21)22/h11-13,15-17H,6-10H2,1-5H3,(H,24,28)(H,25,29)(H,26,30)(H4,21,22,23) GDBQQVLCIARPGH-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Peptides (CHEMONTID:0000348) Dipeptides (CHEMONTID:0004830) +0394_00177 C38H71O10P 13.0368 CCCCCCC=CCCCCCCCC(=O)OCC(COP(=O)(O)OCC(CO)O)OC(=O)CCCCCCCC=CCCCCCC InChI=1S/C38H71O10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-37(41)45-33-36(34-47-49(43,44)46-32-35(40)31-39)48-38(42)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h13-16,35-36,39-40H,3-12,17-34H2,1-2H3,(H,43,44) GHQNERCMPIDAAU-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Glycerophospholipids (CHEMONTID:0000256) Glycerophosphoglycerols (CHEMONTID:0002216) Phosphatidylglycerols (CHEMONTID:0001358) NA (NA) +0394_00178 C41H58O5 13.091575 CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C)OC(=O)C=CC6=CC=C(C=C6)OC)C)C)C2C1)C)C(=O)OC)C InChI=1S/C41H58O5/c1-36(2)22-24-41(35(43)45-9)25-23-39(6)29(30(41)26-36)15-16-32-38(5)20-19-33(37(3,4)31(38)18-21-40(32,39)7)46-34(42)17-12-27-10-13-28(44-8)14-11-27/h10-15,17,30-33H,16,18-26H2,1-9H3 JDJFVYIDKQYTCC-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Prenol lipids (CHEMONTID:0000259) Triterpenoids (CHEMONTID:0001553) NA (NA) NA (NA) +0394_00179 C40H73O10P 13.8534 CCCCCCC=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCC=CCC=CCCCCC)COP(=O)(O)OCC(CO)O InChI=1S/C40H73O10P/c1-3-5-7-9-11-13-15-17-18-20-21-23-25-27-29-31-39(43)47-35-38(36-49-51(45,46)48-34-37(42)33-41)50-40(44)32-30-28-26-24-22-19-16-14-12-10-8-6-4-2/h11,13-14,16-18,37-38,41-42H,3-10,12,15,19-36H2,1-2H3,(H,45,46) SZOXZKIJYLNJHR-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Glycerophospholipids (CHEMONTID:0000256) Glycerophosphoglycerols (CHEMONTID:0002216) Phosphatidylglycerols (CHEMONTID:0001358) NA (NA) +0394_00180 C40H73O10P 13.8534 CCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCC=CCC=CCC=CCCCCC)COP(=O)(O)OCC(CO)O InChI=1S/C40H73O10P/c1-3-5-7-9-11-13-15-17-18-20-21-23-25-27-29-31-39(43)47-35-38(36-49-51(45,46)48-34-37(42)33-41)50-40(44)32-30-28-26-24-22-19-16-14-12-10-8-6-4-2/h11,13,17-18,21,23,37-38,41-42H,3-10,12,14-16,19-20,22,24-36H2,1-2H3,(H,45,46) HTKSHFXCKKXOLW-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Glycerophospholipids (CHEMONTID:0000256) Glycerophosphoglycerols (CHEMONTID:0002216) Phosphatidylglycerols (CHEMONTID:0001358) NA (NA) +0394_00181 C40H73O10P 13.8534 CCCCCCC=CCCCCCCCC(=O)OCC(COP(=O)(O)OCC(CO)O)OC(=O)CCCCCCCC=CCC=CCCCCC InChI=1S/C40H73O10P/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-40(44)50-38(36-49-51(45,46)48-34-37(42)33-41)35-47-39(43)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h11,13-14,16-18,37-38,41-42H,3-10,12,15,19-36H2,1-2H3,(H,45,46) PTJBFPPEYDFAAQ-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Glycerophospholipids (CHEMONTID:0000256) Glycerophosphoglycerols (CHEMONTID:0002216) Phosphatidylglycerols (CHEMONTID:0001358) NA (NA) +0394_00182 C40H73O10P 13.8534 CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCC(CO)O)OC(=O)CCCCC=CCC=CCC=CCCCCC InChI=1S/C40H73O10P/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-40(44)50-38(36-49-51(45,46)48-34-37(42)33-41)35-47-39(43)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h11,13,17-18,22,24,37-38,41-42H,3-10,12,14-16,19-21,23,25-36H2,1-2H3,(H,45,46) MVHBCRUZHMRQHX-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Glycerophospholipids (CHEMONTID:0000256) Glycerophosphoglycerols (CHEMONTID:0002216) Phosphatidylglycerols (CHEMONTID:0001358) NA (NA) +0394_00183 C40H73O10P 13.8534 CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCC(CO)O)OC(=O)CCCCCCCC=CCC=CCC=CCC InChI=1S/C40H73O10P/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-40(44)50-38(36-49-51(45,46)48-34-37(42)33-41)35-47-39(43)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h5,7,11,13,17-18,37-38,41-42H,3-4,6,8-10,12,14-16,19-36H2,1-2H3,(H,45,46) MLANVLMRGHBUJH-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Glycerophospholipids (CHEMONTID:0000256) Glycerophosphoglycerols (CHEMONTID:0002216) Phosphatidylglycerols (CHEMONTID:0001358) NA (NA) diff --git a/processed_data/0394/0394_rtdata_isomeric_success.tsv b/processed_data/0394/0394_rtdata_isomeric_success.tsv new file mode 100644 index 000000000..e38ea57fb --- /dev/null +++ b/processed_data/0394/0394_rtdata_isomeric_success.tsv @@ -0,0 +1,184 @@ +id name formula rt smiles.std inchi.std inchikey.std classyfire.kingdom classyfire.superclass classyfire.class classyfire.subclass classyfire.level5 classyfire.level6 comment +0394_00001 C3H9N 0.705625 CN(C)C InChI=1S/C3H9N/c1-4(2)3/h1-3H3 GETQZCLCWQTVFV-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic nitrogen compounds (CHEMONTID:0004707) Organonitrogen compounds (CHEMONTID:0000278) Amines (CHEMONTID:0002449) Tertiary amines (CHEMONTID:0002452) Trialkylamines (CHEMONTID:0002239) +0394_00002 C3H9N 0.705625 CC(C)N InChI=1S/C3H9N/c1-3(2)4/h3H,4H2,1-2H3 JJWLVOIRVHMVIS-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic nitrogen compounds (CHEMONTID:0004707) Organonitrogen compounds (CHEMONTID:0000278) Amines (CHEMONTID:0002449) Primary amines (CHEMONTID:0002450) Monoalkylamines (CHEMONTID:0000469) +0394_00003 C46H109N15 0.705625 CCCN InChI=1S/C3H9N/c1-2-3-4/h2-4H2,1H3 WGYKZJWCGVVSQN-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic nitrogen compounds (CHEMONTID:0004707) Organonitrogen compounds (CHEMONTID:0000278) Amines (CHEMONTID:0002449) Primary amines (CHEMONTID:0002450) Monoalkylamines (CHEMONTID:0000469) +0394_00004 C5H14NO 0.705966667 C[N+](C)(C)CCO InChI=1S/C5H14NO/c1-6(2,3)4-5-7/h7H,4-5H2,1-3H3/q+1 OEYIOHPDSNJKLS-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic nitrogen compounds (CHEMONTID:0004707) Organonitrogen compounds (CHEMONTID:0000278) Quaternary ammonium salts (CHEMONTID:0000503) Cholines (CHEMONTID:0001012) NA (NA) +0394_00005 C8H14N3O7P 0.711033333 C1=C(N(C=N1)C2C(C(C(O2)COP(=O)(O)O)O)O)N InChI=1S/C8H14N3O7P/c9-5-1-10-3-11(5)8-7(13)6(12)4(18-8)2-17-19(14,15)16/h1,3-4,6-8,12-13H,2,9H2,(H2,14,15,16) PDACUKOKVHBVHJ-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbohydrates and carbohydrate conjugates (CHEMONTID:0000011) Monosaccharides (CHEMONTID:0001540) Pentoses (CHEMONTID:0001497) +0394_00006 C7H15NO3 0.74995 C[N+](C)(C)CC(CC(=O)[O-])O InChI=1S/C7H15NO3/c1-8(2,3)5-6(9)4-7(10)11/h6,9H,4-5H2,1-3H3 PHIQHXFUZVPYII-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic nitrogen compounds (CHEMONTID:0004707) Organonitrogen compounds (CHEMONTID:0000278) Quaternary ammonium salts (CHEMONTID:0000503) Carnitines (CHEMONTID:0001609) NA (NA) +0394_00007 C8H18OS 0.750033333 CCCCC(CCOC)S InChI=1S/C8H18OS/c1-3-4-5-8(10)6-7-9-2/h8,10H,3-7H2,1-2H3 HRYCNFLXCKVTER-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Ethers (CHEMONTID:0000254) Dialkyl ethers (CHEMONTID:0001167) NA (NA) +0394_00008 C18H28O9 0.7551 C1CC(=O)C(C1CC(=O)O)CC=CCCOC2C(C(C(C(O2)CO)O)O)O InChI=1S/C18H28O9/c19-9-13-15(23)16(24)17(25)18(27-13)26-7-3-1-2-4-11-10(8-14(21)22)5-6-12(11)20/h1-2,10-11,13,15-19,23-25H,3-9H2,(H,21,22) JFDNMLUPLXZXGV-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Fatty Acyls (CHEMONTID:0003909) Fatty acyl glycosides (CHEMONTID:0001766) Fatty acyl glycosides of mono- and disaccharides (CHEMONTID:0003861) NA (NA) +0394_00009 C18H28O9 0.7551 CC(/C=C/CC1C(CCC1=O)CC(=O)O)OC2C(C(C(C(O2)CO)O)O)O InChI=1S/C18H28O9/c1-9(26-18-17(25)16(24)15(23)13(8-19)27-18)3-2-4-11-10(7-14(21)22)5-6-12(11)20/h2-3,9-11,13,15-19,23-25H,4-8H2,1H3,(H,21,22)/b3-2+ LAYQBSCEPAXXNJ-NSCUHMNNSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Fatty Acyls (CHEMONTID:0003909) Fatty acyl glycosides (CHEMONTID:0001766) Fatty acyl glycosides of mono- and disaccharides (CHEMONTID:0003861) NA (NA) +0394_00010 C18H28O9 0.7551 COC1=C(C=CC(=C1)CCCO)OC(CO)COC2C(C(C(CO2)O)O)O InChI=1S/C18H28O9/c1-24-15-7-11(3-2-6-19)4-5-14(15)27-12(8-20)9-25-18-17(23)16(22)13(21)10-26-18/h4-5,7,12-13,16-23H,2-3,6,8-10H2,1H3 OWQQMQRFNZHYAU-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbohydrates and carbohydrate conjugates (CHEMONTID:0000011) Glycosyl compounds (CHEMONTID:0002105) O-glycosyl compounds (CHEMONTID:0002207) +0394_00011 C5H14NO4P 0.7611 C[N+](C)(C)CCOP(=O)(O)[O-] InChI=1S/C5H14NO4P/c1-6(2,3)4-5-10-11(7,8)9/h4-5H2,1-3H3,(H-,7,8,9) YHHSONZFOIEMCP-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic nitrogen compounds (CHEMONTID:0004707) Organonitrogen compounds (CHEMONTID:0000278) Quaternary ammonium salts (CHEMONTID:0000503) Cholines (CHEMONTID:0001012) Phosphocholines (CHEMONTID:0001250) +0394_00012 C8H20NO6P 0.7611 C[N+](C)(C)CCOP(=O)([O-])OCC(CO)O InChI=1S/C8H20NO6P/c1-9(2,3)4-5-14-16(12,13)15-7-8(11)6-10/h8,10-11H,4-7H2,1-3H3 SUHOQUVVVLNYQR-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Glycerophospholipids (CHEMONTID:0000256) Glycerophosphocholines (CHEMONTID:0002213) NA (NA) NA (NA) +0394_00013 C8H18S 0.766275 CCCCC(CC)CS InChI=1S/C8H18S/c1-3-5-6-8(4-2)7-9/h8-9H,3-7H2,1-2H3 UCJMHYXRQZYNNL-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organosulfur compounds (CHEMONTID:0000004) Thiols (CHEMONTID:0002485) Alkylthiols (CHEMONTID:0001212) NA (NA) NA (NA) +0394_00014 C12H22O4S2 0.766275 CCCCSCCCC InChI=1S/C8H18S/c1-3-5-7-9-8-6-4-2/h3-8H2,1-2H3 HTIRHQRTDBPHNZ-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organosulfur compounds (CHEMONTID:0000004) Thioethers (CHEMONTID:0001202) Dialkylthioethers (CHEMONTID:0003862) NA (NA) NA (NA) +0394_00015 C7H15NO2 0.771741667 CCCCCC(C(=O)O)N InChI=1S/C7H15NO2/c1-2-3-4-5-6(8)7(9)10/h6H,2-5,8H2,1H3,(H,9,10) RDFMDVXONNIGBC-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0394_00016 C7H15NO2 0.771741667 C[N+](C)(C)CCCC(=O)[O-] InChI=1S/C7H15NO2/c1-8(2,3)6-4-5-7(9)10/h4-6H2,1-3H3 JHPNVNIEXXLNTR-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Fatty Acyls (CHEMONTID:0003909) Fatty acids and conjugates (CHEMONTID:0000262) Straight chain fatty acids (CHEMONTID:0000333) NA (NA) +0394_00017 C7H16NO2 0.771741667 CC(=O)OCC[N+](C)(C)C InChI=1S/C7H16NO2/c1-7(9)10-6-5-8(2,3)4/h5-6H2,1-4H3/q+1 OIPILFWXSMYKGL-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic nitrogen compounds (CHEMONTID:0004707) Organonitrogen compounds (CHEMONTID:0000278) Quaternary ammonium salts (CHEMONTID:0000503) Cholines (CHEMONTID:0001012) Acyl cholines (CHEMONTID:0000386) +0394_00018 C2H7NO3S 0.7773 C(CS(=O)(=O)O)N InChI=1S/C2H7NO3S/c3-1-2-7(4,5)6/h1-3H2,(H,4,5,6) XOAAWQZATWQOTB-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Organic sulfonic acids and derivatives (CHEMONTID:0004434) Organosulfonic acids and derivatives (CHEMONTID:0000270) Organosulfonic acids (CHEMONTID:0001179) NA (NA) +0394_00019 C5H9NO4 0.786116667 C(CNCC(=O)O)C(=O)O InChI=1S/C5H9NO4/c7-4(8)1-2-6-3-5(9)10/h6H,1-3H2,(H,7,8)(H,9,10) GAUBNQMYYJLWNF-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0394_00020 C5H9NO4 0.786116667 CC(=O)NC(CO)C(=O)O InChI=1S/C5H9NO4/c1-3(8)6-4(2-7)5(9)10/h4,7H,2H2,1H3,(H,6,8)(H,9,10) JJIHLJJYMXLCOY-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0394_00021 C5H9NO4 0.786116667 CNC(CC(=O)O)C(=O)O InChI=1S/C5H9NO4/c1-6-3(5(9)10)2-4(7)8/h3,6H,2H2,1H3,(H,7,8)(H,9,10) HOKKHZGPKSLGJE-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0394_00022 C5H9NO4 0.786116667 C(CC(=O)O)C(C(=O)O)N InChI=1S/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10) WHUUTDBJXJRKMK-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0394_00023 C5H9NO4 0.786116667 CC(=O)OCC(C(=O)O)N InChI=1S/C5H9NO4/c1-3(7)10-2-4(6)5(8)9/h4H,2,6H2,1H3,(H,8,9) VZXPDPZARILFQX-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0394_00024 C4H7N3O 0.793716667 CN1CC(=O)NC1=N InChI=1S/C4H7N3O/c1-7-2-3(8)6-4(7)5/h2H2,1H3,(H2,5,6,8) DDRJAANPRJIHGJ-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0394_00025 C3H7NO2 0.805616667 C(CN)C(=O)O InChI=1S/C3H7NO2/c4-2-1-3(5)6/h1-2,4H2,(H,5,6) UCMIRNVEIXFBKS-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Beta amino acids and derivatives (CHEMONTID:0001878) +0394_00026 C3H7NO2 0.805616667 CNCC(=O)O InChI=1S/C3H7NO2/c1-4-2-3(5)6/h4H,2H2,1H3,(H,5,6) FSYKKLYZXJSNPZ-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0394_00027 C3H7NO2 0.805616667 CC(C(=O)O)N InChI=1S/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6) QNAYBMKLOCPYGJ-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0394_00028 C7H13NO2 0.818425 C1C2CC(C(N2)CC1O)O InChI=1S/C7H13NO2/c9-5-1-4-2-7(10)6(3-5)8-4/h4-10H,1-3H2 MVUIPZFMWQBRCM-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Alkaloids and derivatives (CHEMONTID:0000279) Tropane alkaloids (CHEMONTID:0000492) NA (NA) NA (NA) NA (NA) +0394_00029 C7H13NO2 0.818425 CCCC(=C)C(C(=O)O)N InChI=1S/C7H13NO2/c1-3-4-5(2)6(8)7(9)10/h6H,2-4,8H2,1H3,(H,9,10) ZJMPUKNPMYTOOX-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0394_00030 C8H15NO2 0.828066667 C1CC(CCC1CN)C(=O)O InChI=1S/C8H15NO2/c9-5-6-1-3-7(4-2-6)8(10)11/h6-7H,1-5,9H2,(H,10,11) GYDJEQRTZSCIOI-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Amino acids (CHEMONTID:0004176) +0394_00031 C12H24N4O4 0.828616667 CC(NC(=O)C(CC(=O)O)N)NC(=O)N(C)C(C)(C)C InChI=1S/C12H24N4O4/c1-7(14-10(19)8(13)6-9(17)18)15-11(20)16(5)12(2,3)4/h7-8H,6,13H2,1-5H3,(H,14,19)(H,15,20)(H,17,18) ACQJWVPNGVNRCD-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0394_00032 C10H20O2S 0.838475 CCCC(CCOC(=O)CCC)S InChI=1S/C10H20O2S/c1-3-5-9(13)7-8-12-10(11)6-4-2/h9,13H,3-8H2,1-2H3 TZNJKOLXWHXDAF-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Fatty Acyls (CHEMONTID:0003909) Fatty acid esters (CHEMONTID:0000324) NA (NA) NA (NA) +0394_00033 C10H20O2S 0.838475 CCCCCCOC(=O)CC(C)S InChI=1S/C10H20O2S/c1-3-4-5-6-7-12-10(11)8-9(2)13/h9,13H,3-8H2,1-2H3 HDYQKQAKXIPCAP-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Fatty Acyls (CHEMONTID:0003909) Fatty acid esters (CHEMONTID:0000324) NA (NA) NA (NA) +0394_00034 C9H17NO4 0.838766667 CC(=O)O[C@H](CC(=O)[O-])C[N+](C)(C)C InChI=1S/C9H17NO4/c1-7(11)14-8(5-9(12)13)6-10(2,3)4/h8H,5-6H2,1-4H3/t8-/m1/s1 RDHQFKQIGNGIED-MRVPVSSYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Fatty Acyls (CHEMONTID:0003909) Fatty acid esters (CHEMONTID:0000324) Acyl carnitines (CHEMONTID:0001095) NA (NA) +0394_00035 C14H20O10S 0.842183333 COC1=CC=C(C=C1)COC2C(C(C(C(O2)CO)O)O)OS(=O)(=O)O InChI=1S/C14H20O10S/c1-21-9-4-2-8(3-5-9)7-22-14-13(24-25(18,19)20)12(17)11(16)10(6-15)23-14/h2-5,10-17H,6-7H2,1H3,(H,18,19,20) LILHPDXFNPJEJC-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbohydrates and carbohydrate conjugates (CHEMONTID:0000011) Glycosyl compounds (CHEMONTID:0002105) O-glycosyl compounds (CHEMONTID:0002207) +0394_00036 C5H9NO2 0.8505 COC1CCC(=O)N1 InChI=1S/C5H9NO2/c1-8-5-3-2-4(7)6-5/h5H,2-3H2,1H3,(H,6,7) VULIHENHKGDFAB-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Pyrrolidines (CHEMONTID:0000218) Pyrrolidones (CHEMONTID:0001158) Pyrrolidine-2-ones (CHEMONTID:0003031) NA (NA) +0394_00037 C6H11NO4 0.912483333 CC(=O)OCCC(C(=O)O)N InChI=1S/C6H11NO4/c1-4(8)11-3-2-5(7)6(9)10/h5H,2-3,7H2,1H3,(H,9,10) FCXZBWSIAGGPCB-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0394_00038 C6H11NO4 0.912483333 CNC(CCC(=O)O)C(=O)O InChI=1S/C6H11NO4/c1-7-4(6(10)11)2-3-5(8)9/h4,7H,2-3H2,1H3,(H,8,9)(H,10,11) XLBVNMSMFQMKEY-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0394_00039 C10H14N5O7P 0.933583333 C1=NC(=C2C(=N1)N(C=N2)C3C(C(C(O3)CO)OP(=O)(O)O)O)N InChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-6(17)7(4(1-16)21-10)22-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20) LNQVTSROQXJCDD-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Nucleosides, nucleotides, and analogues (CHEMONTID:0000289) Ribonucleoside 3'-phosphates (CHEMONTID:0004404) NA (NA) NA (NA) NA (NA) +0394_00040 C10H14N5O7P 0.933583333 C1=NC(=C2C(=N1)N(C=N2)C3C(C(C(O3)CO)O)OP(=O)(O)O)N InChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(22-23(18,19)20)6(17)4(1-16)21-10/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20) QDFHPFSBQFLLSW-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbohydrates and carbohydrate conjugates (CHEMONTID:0000011) Monosaccharides (CHEMONTID:0001540) Pentoses (CHEMONTID:0001497) +0394_00041 C10H14N5O7P 0.933583333 C1C(C(OC1N2C=NC3=C(NC(=O)N=C32)N)COP(=O)(O)O)O InChI=1S/C10H14N5O7P/c11-8-7-9(14-10(17)13-8)15(3-12-7)6-1-4(16)5(22-6)2-21-23(18,19)20/h3-6,16H,1-2H2,(H2,18,19,20)(H3,11,13,14,17) GEQDRKVFKBSPSW-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Nucleosides, nucleotides, and analogues (CHEMONTID:0000289) Purine nucleotides (CHEMONTID:0001506) Purine deoxyribonucleotides (CHEMONTID:0002134) Purine deoxyribonucleoside monophosphates (CHEMONTID:0002135) Purine 2'-deoxyribonucleoside monophosphates (CHEMONTID:0002141) +0394_00042 C10H14N5O7P 0.933583333 C1=NC(=C2C(=N1)N(C=N2)C3C(C(C(O3)COP(=O)(O)O)O)O)N InChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(22-10)1-21-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20) UDMBCSSLTHHNCD-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Nucleosides, nucleotides, and analogues (CHEMONTID:0000289) Purine nucleotides (CHEMONTID:0001506) Purine ribonucleotides (CHEMONTID:0001544) Purine ribonucleoside monophosphates (CHEMONTID:0001617) NA (NA) +0394_00043 C10H14N5O7P 0.933583333 C1C(C(OC1N2C=NC3=C2N=C(NC3=O)N)COP(=O)(O)O)O InChI=1S/C10H14N5O7P/c11-10-13-8-7(9(17)14-10)12-3-15(8)6-1-4(16)5(22-6)2-21-23(18,19)20/h3-6,16H,1-2H2,(H2,18,19,20)(H3,11,13,14,17) LTFMZDNNPPEQNG-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Nucleosides, nucleotides, and analogues (CHEMONTID:0000289) Purine nucleotides (CHEMONTID:0001506) Purine deoxyribonucleotides (CHEMONTID:0002134) Purine deoxyribonucleoside monophosphates (CHEMONTID:0002135) Purine 2'-deoxyribonucleoside monophosphates (CHEMONTID:0002141) +0394_00044 C5H11NO2 1.01655 CCCCCON=O InChI=1S/C5H11NO2/c1-2-3-4-5-8-6-7/h2-5H2,1H3 CSDTZUBPSYWZDX-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic nitrogen compounds (CHEMONTID:0004707) Organonitrogen compounds (CHEMONTID:0000278) Organic nitroso compounds (CHEMONTID:0004776) Organic O-nitroso compounds (CHEMONTID:0004778) NA (NA) +0394_00045 C5H11NO2 1.01655 CC(C)(C(=O)O)NC InChI=1S/C5H11NO2/c1-5(2,6-3)4(7)8/h6H,1-3H3,(H,7,8) DLAMVQGYEVKIRE-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0394_00046 C5H11NO2 1.01655 C(CCN)CC(=O)O InChI=1S/C5H11NO2/c6-4-2-1-3-5(7)8/h1-4,6H2,(H,7,8) JJMDCOVWQOJGCB-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Delta amino acids and derivatives (CHEMONTID:0001879) +0394_00047 C5H11NO2 1.01655 CC(C)C(C(=O)O)N InChI=1S/C5H11NO2/c1-3(2)4(6)5(7)8/h3-4H,6H2,1-2H3,(H,7,8) KZSNJWFQEVHDMF-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0394_00048 C5H11NO2 1.01655 CCCC(C(=O)O)N InChI=1S/C5H11NO2/c1-2-3-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8) SNDPXSYFESPGGJ-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0394_00049 C6H14S 1.0179 CC(C)SC(C)C InChI=1S/C6H14S/c1-5(2)7-6(3)4/h5-6H,1-4H3 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(CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Indoles and derivatives (CHEMONTID:0000211) Pyridoindoles (CHEMONTID:0001213) Beta carbolines (CHEMONTID:0001914) NA (NA) +0394_00079 C16H28O8 3.992041667 CC1(C2CC(C(O1)(CC2O)C)OC3C(C(C(C(O3)CO)O)O)O)C InChI=1S/C16H28O8/c1-15(2)7-4-10(16(3,24-15)5-8(7)18)23-14-13(21)12(20)11(19)9(6-17)22-14/h7-14,17-21H,4-6H2,1-3H3 ZAYDZFSAMSYTBB-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbohydrates and carbohydrate conjugates (CHEMONTID:0000011) Glycosyl compounds (CHEMONTID:0002105) O-glycosyl compounds (CHEMONTID:0002207) +0394_00080 C16H28O8 3.992041667 CC1(C2(CCC(O1)(C(C2)OC3C(C(C(C(O3)CO)O)O)O)C)O)C InChI=1S/C16H28O8/c1-14(2)16(21)5-4-15(3,24-14)9(6-16)23-13-12(20)11(19)10(18)8(7-17)22-13/h8-13,17-21H,4-7H2,1-3H3 KTPRFNBCDRCCJW-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Prenol lipids (CHEMONTID:0000259) Terpene glycosides (CHEMONTID:0002049) NA (NA) NA (NA) +0394_00081 C16H28O8 3.992041667 CC1(C2CC(C(O1)(C(C2)OC3C(C(C(C(O3)CO)O)O)O)C)O)C InChI=1S/C16H28O8/c1-15(2)7-4-9(18)16(3,24-15)10(5-7)23-14-13(21)12(20)11(19)8(6-17)22-14/h7-14,17-21H,4-6H2,1-3H3 YOOVLDBPAMVHGW-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbohydrates and carbohydrate conjugates (CHEMONTID:0000011) Glycosyl compounds (CHEMONTID:0002105) O-glycosyl compounds (CHEMONTID:0002207) +0394_00082 C16H28O8 3.992041667 CC1(CCC(CC1OC2C(C(C(C(O2)CO)O)O)O)C(=C)CO)O InChI=1S/C16H28O8/c1-8(6-17)9-3-4-16(2,22)11(5-9)24-15-14(21)13(20)12(19)10(7-18)23-15/h9-15,17-22H,1,3-7H2,2H3 DDQFHDNWZKJNLC-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Prenol lipids (CHEMONTID:0000259) Terpene glycosides (CHEMONTID:0002049) NA (NA) NA (NA) +0394_00083 C16H28O8 3.992041667 CC1(C2CCC(O1)(C(C2)OC3C(C(C(C(O3)CO)O)O)O)CO)C InChI=1S/C16H28O8/c1-15(2)8-3-4-16(7-18,24-15)10(5-8)23-14-13(21)12(20)11(19)9(6-17)22-14/h8-14,17-21H,3-7H2,1-2H3 IULDBYINDUBFDT-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbohydrates and carbohydrate conjugates (CHEMONTID:0000011) Glycosyl compounds (CHEMONTID:0002105) O-glycosyl compounds (CHEMONTID:0002207) +0394_00084 C16H28O8 3.992041667 CC(C)(C1CCC(O1)(CO)C=C)OC2C(C(C(C(O2)CO)O)O)O InChI=1S/C16H28O8/c1-4-16(8-18)6-5-10(23-16)15(2,3)24-14-13(21)12(20)11(19)9(7-17)22-14/h4,9-14,17-21H,1,5-8H2,2-3H3 QSBRHMSGMHEVKB-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbohydrates and carbohydrate conjugates (CHEMONTID:0000011) Glycosyl compounds (CHEMONTID:0002105) O-glycosyl compounds (CHEMONTID:0002207) +0394_00085 C16H28O8 3.992041667 CC1(CC(C2(C1C2)C(C)(C)O)O)OC3C(C(C(C(O3)CO)O)O)O InChI=1S/C16H28O8/c1-14(2,22)16-4-8(16)15(3,5-9(16)18)24-13-12(21)11(20)10(19)7(6-17)23-13/h7-13,17-22H,4-6H2,1-3H3 XCEFCWBOZHJCAP-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Prenol lipids (CHEMONTID:0000259) Terpene glycosides (CHEMONTID:0002049) NA (NA) NA (NA) +0394_00086 C16H28O8 3.992041667 CC1(C2C(CC(C2O)(C1OC3C(C(C(C(O3)CO)O)O)O)C)O)C InChI=1S/C16H28O8/c1-15(2)8-6(18)4-16(3,12(8)22)14(15)24-13-11(21)10(20)9(19)7(5-17)23-13/h6-14,17-22H,4-5H2,1-3H3 QSWGTHMJOKIYMV-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Prenol lipids (CHEMONTID:0000259) Terpene glycosides (CHEMONTID:0002049) NA (NA) NA (NA) +0394_00087 C12H23NO4 4.0399 CCC(C)C(=O)OC(CC(=O)[O-])C[N+](C)(C)C InChI=1S/C12H23NO4/c1-6-9(2)12(16)17-10(7-11(14)15)8-13(3,4)5/h9-10H,6-8H2,1-5H3 IHCPDBBYTYJYIL-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Fatty Acyls (CHEMONTID:0003909) Fatty acid esters (CHEMONTID:0000324) Acyl carnitines (CHEMONTID:0001095) NA (NA) +0394_00088 C22H37NO5S 4.088883333 CCCCC[C@@H](/C=C/C=C\C/C=C\C/C=C\CCCC(=O)NCCS(=O)(=O)O)O InChI=1S/C22H37NO5S/c1-2-3-13-16-21(24)17-14-11-9-7-5-4-6-8-10-12-15-18-22(25)23-19-20-29(26,27)28/h4-5,8-11,14,17,21,24H,2-3,6-7,12-13,15-16,18-20H2,1H3,(H,23,25)(H,26,27,28)/b5-4-,10-8-,11-9-,17-14+/t21-/m0/s1 HTGCVHGWSMJHHD-BPVVGZHASA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Fatty Acyls (CHEMONTID:0003909) Fatty amides (CHEMONTID:0000331) N-acyl amines (CHEMONTID:0001096) NA (NA) +0394_00089 C22H37NO5S 4.088883333 CCCCC/C=C\C[C@@H](/C=C/C=C\C/C=C\CCCC(=O)NCCS(=O)(=O)O)O InChI=1S/C22H37NO5S/c1-2-3-4-5-10-13-16-21(24)17-14-11-8-6-7-9-12-15-18-22(25)23-19-20-29(26,27)28/h7-11,13-14,17,21,24H,2-6,12,15-16,18-20H2,1H3,(H,23,25)(H,26,27,28)/b9-7-,11-8-,13-10-,17-14+/t21-/m0/s1 MXYVCCTWGGKTFE-KUJNIBRASA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Fatty Acyls (CHEMONTID:0003909) Fatty amides (CHEMONTID:0000331) N-acyl amines (CHEMONTID:0001096) NA (NA) +0394_00090 C27H32O5 4.367375 CC(=CCC1=C(C=C2C(=C1OC)CC(CO2)C3=C4C(=C(C=C3)O)C=CC(O4)(C)C)OC)C InChI=1S/C27H32O5/c1-16(2)7-8-20-23(29-5)14-24-21(25(20)30-6)13-17(15-31-24)18-9-10-22(28)19-11-12-27(3,4)32-26(18)19/h7,9-12,14,17,28H,8,13,15H2,1-6H3 RVKDAOFCDAPVGX-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Isoflavonoids (CHEMONTID:0002506) Pyranoisoflavonoids (CHEMONTID:0003530) NA (NA) NA (NA) +0394_00091 C26H45NO7S 4.428233333 CC(CCC(=O)NCCS(=O)(=O)O)C1CCC2C1(CCC3C2C(C(C4C3(CCC(C4)O)C)O)O)C InChI=1S/C26H45NO7S/c1-15(4-7-21(29)27-12-13-35(32,33)34)17-5-6-18-22-19(9-11-25(17,18)2)26(3)10-8-16(28)14-20(26)23(30)24(22)31/h15-20,22-24,28,30-31H,4-14H2,1-3H3,(H,27,29)(H,32,33,34) XSOLDPYUICCHJX-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Steroids and steroid derivatives (CHEMONTID:0000258) Bile acids, alcohols and derivatives (CHEMONTID:0001445) Taurinated bile acids and derivatives (CHEMONTID:0001159) NA (NA) +0394_00092 C26H45NO7S 4.428233333 CC(CCC(=O)NCCS(=O)(=O)O)C1CCC2C1(C(CC3C2C(CC4C3(CCC(C4)O)C)O)O)C InChI=1S/C26H45NO7S/c1-15(4-7-23(31)27-10-11-35(32,33)34)18-5-6-19-24-20(14-22(30)26(18,19)3)25(2)9-8-17(28)12-16(25)13-21(24)29/h15-22,24,28-30H,4-14H2,1-3H3,(H,27,31)(H,32,33,34) WBWWGRHZICKQGZ-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Steroids and steroid derivatives (CHEMONTID:0000258) Bile acids, alcohols and derivatives (CHEMONTID:0001445) Taurinated bile acids and derivatives (CHEMONTID:0001159) NA (NA) +0394_00093 C24H40O12 4.4369 CC1=CC(=O)CC(C1(CCC(C)OC2C(C(C(C(O2)COC3C(C(CO3)(CO)O)O)O)O)O)O)(C)C InChI=1S/C24H40O12/c1-12-7-14(26)8-22(3,4)24(12,32)6-5-13(2)35-20-18(29)17(28)16(27)15(36-20)9-33-21-19(30)23(31,10-25)11-34-21/h7,13,15-21,25,27-32H,5-6,8-11H2,1-4H3 VXZUZURNJDKPBW-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Fatty Acyls (CHEMONTID:0003909) Fatty acyl glycosides (CHEMONTID:0001766) Fatty acyl glycosides of mono- and disaccharides (CHEMONTID:0003861) NA (NA) +0394_00094 C24H40O12 4.4369 CC1=CC(CC(C1(/C=C/C(C)OC2C(C(C(C(O2)COC3C(C(CO3)(CO)O)O)O)O)O)O)(C)C)O InChI=1S/C24H40O12/c1-12-7-14(26)8-22(3,4)24(12,32)6-5-13(2)35-20-18(29)17(28)16(27)15(36-20)9-33-21-19(30)23(31,10-25)11-34-21/h5-7,13-21,25-32H,8-11H2,1-4H3/b6-5+ FCEJNLVNFSUDTK-AATRIKPKSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Fatty Acyls (CHEMONTID:0003909) Fatty acyl glycosides (CHEMONTID:0001766) Fatty acyl glycosides of mono- and disaccharides (CHEMONTID:0003861) NA (NA) +0394_00095 C22H40O11 4.52035 CC(CCC=C(C)C)CCOC1C(C(C(C(O1)CO)O)O)OC2C(C(C(C(O2)CO)O)O)O InChI=1S/C22H40O11/c1-11(2)5-4-6-12(3)7-8-30-22-20(18(28)16(26)14(10-24)32-22)33-21-19(29)17(27)15(25)13(9-23)31-21/h5,12-29H,4,6-10H2,1-3H3 UPVBTYUCCOHEPJ-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Prenol lipids (CHEMONTID:0000259) Terpene glycosides (CHEMONTID:0002049) NA (NA) NA (NA) +0394_00096 C19H24N2O3 4.52035 CC(CCC1=CC=CC=C1)NCC(C2=CC(=C(C=C2)O)C(=O)N)O InChI=1S/C19H24N2O3/c1-13(7-8-14-5-3-2-4-6-14)21-12-18(23)15-9-10-17(22)16(11-15)19(20)24/h2-6,9-11,13,18,21-23H,7-8,12H2,1H3,(H2,20,24) SGUAFYQXFOLMHL-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Benzoic acids and derivatives (CHEMONTID:0000176) Hydroxybenzoic acid derivatives (CHEMONTID:0001248) Salicylic acid and derivatives (CHEMONTID:0000487) +0394_00097 C27H44NO7P 4.653633333 CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)OC[C@H](COP(=O)(O)OCCN)O InChI=1S/C27H44NO7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-27(30)33-24-26(29)25-35-36(31,32)34-23-22-28/h3-4,6-7,9-10,12-13,15-16,18-19,26,29H,2,5,8,11,14,17,20-25,28H2,1H3,(H,31,32)/b4-3-,7-6-,10-9-,13-12-,16-15-,19-18-/t26-/m1/s1 XEVRBOQZSXWGQO-PAUXXPOVSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Glycerophospholipids (CHEMONTID:0000256) Glycerophosphoethanolamines (CHEMONTID:0002215) Lysophosphatidylethanolamines (CHEMONTID:0001405) 1-acyl-sn-glycero-3-phosphoethanolamines (CHEMONTID:0001677) +0394_00098 C27H44NO7P 4.653633333 CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)OC(CO)COP(=O)(O)OCCN InChI=1S/C27H44NO7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-27(30)35-26(24-29)25-34-36(31,32)33-23-22-28/h3-4,6-7,9-10,12-13,15-16,18-19,26,29H,2,5,8,11,14,17,20-25,28H2,1H3,(H,31,32) TWBVHOYVCUOMJY-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Glycerophospholipids (CHEMONTID:0000256) Glycerophosphoethanolamines (CHEMONTID:0002215) Lysophosphatidylethanolamines (CHEMONTID:0001405) 2-acyl-sn-glycero-3-phosphoethanolamines (CHEMONTID:0001680) +0394_00099 C34H40N4O4 4.775116667 CC1=C2CC3=C(C(=C(N3)CC4=C(C(=C(N4)CC5=C(C(=C(N5)CC(=C1CCC(=O)O)N2)CCC(=O)O)C)C=C)C)C=C)C InChI=1S/C34H40N4O4/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25/h7-8,35-38H,1-2,9-16H2,3-6H3,(H,39,40)(H,41,42) UHSGPDMIQQYNAX-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Tetrapyrroles and derivatives (CHEMONTID:0001455) Porphyrins (CHEMONTID:0000212) NA (NA) NA (NA) +0394_00100 C32H56O13 4.812275 C/C(=C\CCC(C)(C=C)OC1C(C(C(C(O1)CO)O)O)O)/CC/C=C(\C)/CCC(C(C)(C)O)OC2C(C(C(C(O2)CO)O)O)O InChI=1S/C32H56O13/c1-7-32(6,45-30-28(40)26(38)24(36)21(17-34)43-30)15-9-12-18(2)10-8-11-19(3)13-14-22(31(4,5)41)44-29-27(39)25(37)23(35)20(16-33)42-29/h7,11-12,20-30,33-41H,1,8-10,13-17H2,2-6H3/b18-12+,19-11+ OZHKUJVWCFTHRG-IDXRHMDNSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Prenol lipids (CHEMONTID:0000259) Terpene glycosides (CHEMONTID:0002049) Diterpene glycosides (CHEMONTID:0001755) NA (NA) +0394_00101 C14H26O7 4.885483333 CCCCCC(=O)CCOC1C(C(C(C(O1)CO)O)O)O InChI=1S/C14H26O7/c1-2-3-4-5-9(16)6-7-20-14-13(19)12(18)11(17)10(8-15)21-14/h10-15,17-19H,2-8H2,1H3 LXYZKMJJLXYZTE-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Fatty Acyls (CHEMONTID:0003909) Fatty acyl glycosides (CHEMONTID:0001766) Fatty acyl glycosides of mono- and disaccharides (CHEMONTID:0003861) NA (NA) +0394_00102 C21H42NO7P 4.906708333 CCCCCC/C=C\CCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)O InChI=1S/C21H42NO7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-21(24)27-18-20(23)19-29-30(25,26)28-17-16-22/h7-8,20,23H,2-6,9-19,22H2,1H3,(H,25,26)/b8-7-/t20-/m1/s1 DSOWUEHXZJUNID-WHXUGTBJSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Glycerophospholipids (CHEMONTID:0000256) Glycerophosphoethanolamines (CHEMONTID:0002215) Lysophosphatidylethanolamines (CHEMONTID:0001405) 1-acyl-sn-glycero-3-phosphoethanolamines (CHEMONTID:0001677) +0394_00103 C21H42NO7P 4.906708333 CCCCCC/C=C\CCCCCCCC(=O)O[C@H](CO)COP(=O)(O)OCCN InChI=1S/C21H42NO7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-21(24)29-20(18-23)19-28-30(25,26)27-17-16-22/h7-8,20,23H,2-6,9-19,22H2,1H3,(H,25,26)/b8-7-/t20-/m1/s1 MAFRHGZTIOAXEL-WHXUGTBJSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Glycerophospholipids (CHEMONTID:0000256) Glycerophosphoethanolamines (CHEMONTID:0002215) Lysophosphatidylethanolamines (CHEMONTID:0001405) 2-acyl-sn-glycero-3-phosphoethanolamines (CHEMONTID:0001680) +0394_00104 C12H17NO2 4.980708333 CN1CCC2=CC(=C(C=C2C1)OC)OC InChI=1S/C12H17NO2/c1-13-5-4-9-6-11(14-2)12(15-3)7-10(9)8-13/h6-7H,4-5,8H2,1-3H3 TXPPKWZEHFNZOE-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Tetrahydroisoquinolines (CHEMONTID:0002955) NA (NA) NA (NA) NA (NA) +0394_00105 C12H17NO2 4.980708333 CC1(N(CC(O1)C2=CC=C(C=C2)O)C)C InChI=1S/C12H17NO2/c1-12(2)13(3)8-11(15-12)9-4-6-10(14)7-5-9/h4-7,11,14H,8H2,1-3H3 JJIWDWMLQCSXFB-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Phenols (CHEMONTID:0000134) 1-hydroxy-2-unsubstituted benzenoids (CHEMONTID:0004646) NA (NA) NA (NA) +0394_00106 C12H17NO2 4.980708333 CC(C)COC(=O)C1=CC=CC=C1NC InChI=1S/C12H17NO2/c1-9(2)8-15-12(14)10-6-4-5-7-11(10)13-3/h4-7,9,13H,8H2,1-3H3 WKYZGTHZBSYUFI-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Benzoic acids and derivatives (CHEMONTID:0000176) Benzoic acid esters (CHEMONTID:0001350) NA (NA) +0394_00107 C12H17NO2 4.980708333 CC1=C2CCCN2C(=C1C)C(=O)C(C)O InChI=1S/C12H17NO2/c1-7-8(2)11(12(15)9(3)14)13-6-4-5-10(7)13/h9,14H,4-6H2,1-3H3 ZCNNVEPQSPOCJM-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Pyrrolizines (CHEMONTID:0000219) NA (NA) NA (NA) NA (NA) +0394_00108 C20H30O4 4.987283333 CCC=CCC=CCC(C=CC=CC=CC(CCCC(=O)O)O)O InChI=1S/C20H30O4/c1-2-3-4-5-6-9-13-18(21)14-10-7-8-11-15-19(22)16-12-17-20(23)24/h3-4,6-11,14-15,18-19,21-22H,2,5,12-13,16-17H2,1H3,(H,23,24) BISQPGCQOHLHQK-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Fatty Acyls (CHEMONTID:0003909) Eicosanoids (CHEMONTID:0000513) Hydroxyeicosapentaenoic acids (CHEMONTID:0000214) NA (NA) +0394_00109 C20H30O4 4.987283333 CC(C)C1=CC2(CCC3C(C2CC1=O)(CCCC3(C)C(=O)O)C)O InChI=1S/C20H30O4/c1-12(2)13-11-20(24)9-6-15-18(3,16(20)10-14(13)21)7-5-8-19(15,4)17(22)23/h11-12,15-16,24H,5-10H2,1-4H3,(H,22,23) BDGVLOCEQIJJDJ-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Prenol lipids (CHEMONTID:0000259) Diterpenoids (CHEMONTID:0001551) NA (NA) NA (NA) +0394_00110 C20H30O4 4.987283333 CCCCCC(=O)CCC1C=CC(=O)C1CC=CCCCC(=O)O InChI=1S/C20H30O4/c1-2-3-6-9-17(21)14-12-16-13-15-19(22)18(16)10-7-4-5-8-11-20(23)24/h4,7,13,15-16,18H,2-3,5-6,8-12,14H2,1H3,(H,23,24) FMKLAIBZMCURLI-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Fatty Acyls (CHEMONTID:0003909) Eicosanoids (CHEMONTID:0000513) Prostaglandins and related compounds (CHEMONTID:0000514) NA (NA) +0394_00111 C20H30O4 4.987283333 CCCCCC(C=CC1=CCC(=O)C1CC=CCCCC(=O)O)O InChI=1S/C20H30O4/c1-2-3-6-9-17(21)14-12-16-13-15-19(22)18(16)10-7-4-5-8-11-20(23)24/h4,7,12-14,17-18,21H,2-3,5-6,8-11,15H2,1H3,(H,23,24) CMBOTAQMTNMTBD-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Fatty Acyls (CHEMONTID:0003909) Eicosanoids (CHEMONTID:0000513) Prostaglandins and related compounds (CHEMONTID:0000514) NA (NA) +0394_00112 C22H32O5 5.01315 CCC=CCC(C(C=CC=CC=CC=CC(CC=CCCC(=O)O)O)O)O InChI=1S/C22H32O5/c1-2-3-9-16-20(24)21(25)17-12-7-5-4-6-10-14-19(23)15-11-8-13-18-22(26)27/h3-12,14,17,19-21,23-25H,2,13,15-16,18H2,1H3,(H,26,27) IKFAUGXNBOBQDM-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Fatty Acyls (CHEMONTID:0003909) Fatty acids and conjugates (CHEMONTID:0000262) Very long-chain fatty acids (CHEMONTID:0002950) NA (NA) +0394_00113 C22H32O5 5.01315 CCC=CCC(C=CC=CC=CC=CC(C(CC=CCCC(=O)O)O)O)O InChI=1S/C22H32O5/c1-2-3-9-14-19(23)15-10-6-4-5-7-11-16-20(24)21(25)17-12-8-13-18-22(26)27/h3-12,15-16,19-21,23-25H,2,13-14,17-18H2,1H3,(H,26,27) OIWTWACQMDFHJG-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Fatty Acyls (CHEMONTID:0003909) Fatty acids and conjugates (CHEMONTID:0000262) Very long-chain fatty acids (CHEMONTID:0002950) NA (NA) +0394_00114 C22H32O5 5.01315 C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@H]2[C@H](C[C@]4([C@H]3CC[C@@H]4C(CC(=O)O)O)C)O InChI=1S/C22H32O5/c1-21-8-7-13(23)9-12(21)3-4-14-15-5-6-16(17(24)10-19(26)27)22(15,2)11-18(25)20(14)21/h9,14-18,20,24-25H,3-8,10-11H2,1-2H3,(H,26,27)/t14-,15-,16+,17?,18-,20+,21-,22-/m0/s1 MSUMOHDXPKCNSB-CUOJZFFHSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Steroids and steroid derivatives (CHEMONTID:0000258) Androstane steroids (CHEMONTID:0003568) Androgens and derivatives (CHEMONTID:0001467) NA (NA) +0394_00115 C16H30O8 5.0803 CC1CCC(CC1OC2C(C(C(C(O2)CO)O)O)O)C(C)(CO)O InChI=1S/C16H30O8/c1-8-3-4-9(16(2,22)7-18)5-10(8)23-15-14(21)13(20)12(19)11(6-17)24-15/h8-15,17-22H,3-7H2,1-2H3 SNALOKSNSOHGKY-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Prenol lipids (CHEMONTID:0000259) Terpene glycosides (CHEMONTID:0002049) NA (NA) NA (NA) +0394_00116 C16H30O8 5.0803 CC1CCC(CC1O)C(C)(COC2C(C(C(C(O2)CO)O)O)O)O InChI=1S/C16H30O8/c1-8-3-4-9(5-10(8)18)16(2,22)7-23-15-14(21)13(20)12(19)11(6-17)24-15/h8-15,17-22H,3-7H2,1-2H3 KRTKKVIKRTZKGY-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Prenol lipids (CHEMONTID:0000259) Terpene glycosides (CHEMONTID:0002049) NA (NA) NA (NA) +0394_00117 C16H30O8 5.0803 CC1(CCC(CC1O)C(C)(C)OC2C(C(C(C(O2)CO)O)O)O)O InChI=1S/C16H30O8/c1-15(2,8-4-5-16(3,22)10(18)6-8)24-14-13(21)12(20)11(19)9(7-17)23-14/h8-14,17-22H,4-7H2,1-3H3 RPCUMNYZTIHHPA-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbohydrates and carbohydrate conjugates (CHEMONTID:0000011) Glycosyl compounds (CHEMONTID:0002105) O-glycosyl compounds (CHEMONTID:0002207) +0394_00118 C16H30O8 5.0803 CC(C)(C1CCC(CC1)(CO)O)OC2C(C(C(C(O2)CO)O)O)O InChI=1S/C16H30O8/c1-15(2,9-3-5-16(22,8-18)6-4-9)24-14-13(21)12(20)11(19)10(7-17)23-14/h9-14,17-22H,3-8H2,1-2H3 PHDIOUHOXBJRFB-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbohydrates and carbohydrate conjugates (CHEMONTID:0000011) Glycosyl compounds (CHEMONTID:0002105) O-glycosyl compounds (CHEMONTID:0002207) +0394_00119 C22H34O5 5.167241667 CC(=O)OC1(CC23CCC4C(C2CCC1C3)(CCCC4(C)O)C)C(=O)OC InChI=1S/C22H34O5/c1-14(23)27-22(18(24)26-4)13-21-11-8-16-19(2,9-5-10-20(16,3)25)17(21)7-6-15(22)12-21/h15-17,25H,5-13H2,1-4H3 XLXLWRGGUYSHOH-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Prenol lipids (CHEMONTID:0000259) Diterpenoids (CHEMONTID:0001551) Kaurane diterpenoids (CHEMONTID:0003782) NA (NA) +0394_00120 C25H50NO9P 5.172875 CCCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCC(C(=O)O)N)O InChI=1S/C25H50NO9P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24(28)33-19-22(27)20-34-36(31,32)35-21-23(26)25(29)30/h22-23,27H,2-21,26H2,1H3,(H,29,30)(H,31,32) QZTQWDNDCFZUCX-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Glycerophospholipids (CHEMONTID:0000256) Glycerophosphoserines (CHEMONTID:0002218) Lysophosphatidylserines (CHEMONTID:0001377) 1-acyl-glycerol-3-phosphoserines (CHEMONTID:0001681) +0394_00121 C24H36O6 5.18035 CCC(C)C(=O)OC1CC(C=C2C1C(C(C=C2)C)CCC3CC(CC(=O)O3)O)(C)O InChI=1S/C24H36O6/c1-5-14(2)23(27)30-20-13-24(4,28)12-16-7-6-15(3)19(22(16)20)9-8-18-10-17(25)11-21(26)29-18/h6-7,12,14-15,17-20,22,25,28H,5,8-11,13H2,1-4H3 FUCXPWLYQFERRA-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Lactones (CHEMONTID:0000050) Delta valerolactones (CHEMONTID:0001244) NA (NA) NA (NA) +0394_00122 C24H36O6 5.18035 CO/C(=C/C(=O)OC)/C(=O)C(CCCCCCC/C=C/C/C=C/CC=C)C(=O)OC InChI=1S/C24H36O6/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20(24(27)30-4)23(26)21(28-2)19-22(25)29-3/h5,7-8,10-11,19-20H,1,6,9,12-18H2,2-4H3/b8-7+,11-10+,21-19+ DSALQCDYXNDYHC-ZMEURTSISA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Keto acids and derivatives (CHEMONTID:0000389) Beta-keto acids and derivatives (CHEMONTID:0001114) NA (NA) NA (NA) +0394_00123 C32H60NO10P 5.433291667 CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCC(/C=C/C=O)O InChI=1S/C32H60NO10P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-22-31(36)40-27-30(28-42-44(38,39)41-26-24-33(2,3)4)43-32(37)23-18-20-29(35)21-19-25-34/h19,21,25,29-30,35H,5-18,20,22-24,26-28H2,1-4H3/b21-19+ LQATVQHXAXOSAU-XUTLUUPISA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Glycerophospholipids (CHEMONTID:0000256) Glycerophosphocholines (CHEMONTID:0002213) Phosphatidylcholines (CHEMONTID:0001408) NA (NA) +0394_00124 C32H60NO10P 5.433291667 CCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC/C=C\CCCC)COP(=O)(O)OC[C@@H](C(=O)O)N InChI=1S/C32H60NO10P/c1-3-5-7-9-11-13-14-16-17-19-21-23-30(34)40-25-28(26-41-44(38,39)42-27-29(33)32(36)37)43-31(35)24-22-20-18-15-12-10-8-6-4-2/h9,11,28-29H,3-8,10,12-27,33H2,1-2H3,(H,36,37)(H,38,39)/b11-9-/t28-,29+/m1/s1 BJLYAMRCULEYQU-OFPCIANHSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Glycerophospholipids (CHEMONTID:0000256) Glycerophosphoserines (CHEMONTID:0002218) Phosphatidylserines (CHEMONTID:0001367) NA (NA) +0394_00125 C37H50N6O6 5.471791667 CCC(C)C(C(=O)NC(C(C)C)C(=O)NC1C(=O)NC(C(=O)NCC(=O)C2=CC=C(C=C2)OC1(C)C)CC3=CNC4=CC=CC=C43)N(C)C InChI=1S/C37H50N6O6/c1-9-22(4)31(43(7)8)35(47)41-30(21(2)3)34(46)42-32-36(48)40-28(18-24-19-38-27-13-11-10-12-26(24)27)33(45)39-20-29(44)23-14-16-25(17-15-23)49-37(32,5)6/h10-17,19,21-22,28,30-32,38H,9,18,20H2,1-8H3,(H,39,45)(H,40,48)(H,41,47)(H,42,46) ATQXXRJEZULCTG-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Peptides (CHEMONTID:0000348) Oligopeptides (CHEMONTID:0004831) +0394_00126 C29H40O5 5.530508333 CCC(=O)C1CC(C2(O1)CC(=O)C3(C2(CCC4=C3CCC5C4(C=CC(=O)C5(C)CO)C)C)C)C InChI=1S/C29H40O5/c1-7-20(31)21-14-17(2)29(34-21)15-24(33)28(6)19-8-9-22-25(3,18(19)10-13-27(28,29)5)12-11-23(32)26(22,4)16-30/h11-12,17,21-22,30H,7-10,13-16H2,1-6H3 BQWYLPVWSPZWPN-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Steroids and steroid derivatives (CHEMONTID:0000258) Oxosteroids (CHEMONTID:0001194) NA (NA) NA (NA) +0394_00127 C37H64O13 5.563558333 C[C@H](CC[C@@H](C(C)C)O[C@H]1[C@H](C([C@@H](CO1)O)O)O)[C@H]2C[C@@H]([C@@H]3[C@@]2(CC[C@H]4[C@]3(C[C@H]([C@@H]5[C@@]4(CC[C@@H](C5)O[C@H]6[C@H](C([C@@H](CO6)O)O)O)C)O)O)C)O InChI=1S/C37H64O13/c1-17(2)26(50-34-31(45)29(43)25(41)16-48-34)7-6-18(3)20-13-22(38)32-36(20,5)11-9-27-35(4)10-8-19(12-21(35)23(39)14-37(27,32)46)49-33-30(44)28(42)24(40)15-47-33/h17-34,38-46H,6-16H2,1-5H3/t18-,19+,20-,21-,22+,23-,24-,25-,26+,27-,28?,29?,30+,31+,32-,33+,34+,35+,36-,37+/m1/s1 RUJMEHNWWBTFFU-LHZQERGRSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Steroids and steroid derivatives (CHEMONTID:0000258) Steroidal glycosides (CHEMONTID:0001013) NA (NA) NA (NA) +0394_00128 C24H49O9P 5.642733333 CCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCC(CO)O)O InChI=1S/C24H49O9P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-24(28)31-19-23(27)21-33-34(29,30)32-20-22(26)18-25/h22-23,25-27H,2-21H2,1H3,(H,29,30) HFJVKBVEKQHVTO-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Glycerophospholipids (CHEMONTID:0000256) Glycerophosphoglycerols (CHEMONTID:0002216) Lysophosphatidylglycerols (CHEMONTID:0000297) NA (NA) +0394_00129 C24H49O9P 5.642733333 CCCCCCCCCCCCCCCCCC(=O)OC(CO)COP(=O)(O)OCC(CO)O InChI=1S/C24H49O9P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-24(28)33-23(19-26)21-32-34(29,30)31-20-22(27)18-25/h22-23,25-27H,2-21H2,1H3,(H,29,30) ZYKIFISVQNGKFE-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Glycerophospholipids (CHEMONTID:0000256) Glycerophosphoglycerols (CHEMONTID:0002216) Lysophosphatidylglycerols (CHEMONTID:0000297) NA (NA) +0394_00130 C9H18N5O15P3 5.675283333 C(C(C(C1C(N(C2=C(N1)C(=O)NC(=N2)N)O)O)O)O)OP(=O)(O)OP(=O)(O)OP(=O)(O)O InChI=1S/C9H18N5O15P3/c10-9-12-6-4(7(17)13-9)11-3(8(18)14(6)19)5(16)2(15)1-27-31(23,24)29-32(25,26)28-30(20,21)22/h2-3,5,8,11,15-16,18-19H,1H2,(H,23,24)(H,25,26)(H2,20,21,22)(H3,10,12,13,17) LANZWJSPZAYYNO-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Pteridines and derivatives (CHEMONTID:0000109) Pterins and derivatives (CHEMONTID:0000110) Biopterins and derivatives (CHEMONTID:0001651) NA (NA) +0394_00131 C15H20O5 6.310883333 CC1C2C(CC1=O)C(=C)CCC3C2OC(=O)C3(CO)O InChI=1S/C15H20O5/c1-7-3-4-10-13(20-14(18)15(10,19)6-16)12-8(2)11(17)5-9(7)12/h8-10,12-13,16,19H,1,3-6H2,2H3 XJUFXNXZZRHROZ-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Prenol lipids (CHEMONTID:0000259) Terpene lactones (CHEMONTID:0001283) Sesquiterpene lactones (CHEMONTID:0001543) Guaianolides and derivatives (CHEMONTID:0001770) +0394_00132 C15H20O5 6.310883333 CC12CCC(OC1C3C(CCC(=O)C2)C(=C)C(=O)O3)O InChI=1S/C15H20O5/c1-8-10-4-3-9(16)7-15(2)6-5-11(17)19-13(15)12(10)20-14(8)18/h10-13,17H,1,3-7H2,2H3 LBKCMFUBEOROEX-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Oxanes (CHEMONTID:0002012) NA (NA) NA (NA) NA (NA) +0394_00133 C15H20O5 6.310883333 C[C@]12CC[C@H](/C(=C/C[C@@H]3[C@@H]([C@H]1O)OC(=O)C3=C)/C2)OO InChI=1S/C15H20O5/c1-8-10-4-3-9-7-15(2,6-5-11(9)20-18)13(16)12(10)19-14(8)17/h3,10-13,16,18H,1,4-7H2,2H3/b9-3+/t10-,11+,12-,13+,15+/m0/s1 JXXWNBNYEWOORY-KHTYUQOESA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Prenol lipids (CHEMONTID:0000259) Terpene lactones (CHEMONTID:0001283) Sesquiterpene lactones (CHEMONTID:0001543) Germacranolides and derivatives (CHEMONTID:0001771) +0394_00134 C15H20O5 6.310883333 CC1(C2CC=C3COC4C3C2(C(CC1O)O)C(=O)O4)C InChI=1S/C15H20O5/c1-14(2)8-4-3-7-6-19-12-11(7)15(8,13(18)20-12)10(17)5-9(14)16/h3,8-12,16-17H,4-6H2,1-2H3 OWJATCNSNAVKNO-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Furofurans (CHEMONTID:0001816) NA (NA) NA (NA) NA (NA) +0394_00135 C15H20O5 6.310883333 CC1=C2C(CC3(C(O3)CCC4(C(C2O)O4)C)C)OC1=O InChI=1S/C15H20O5/c1-7-10-8(18-13(7)17)6-15(3)9(19-15)4-5-14(2)12(20-14)11(10)16/h8-9,11-12,16H,4-6H2,1-3H3 BWSYOMVQMMVGIN-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Prenol lipids (CHEMONTID:0000259) Terpene lactones (CHEMONTID:0001283) NA (NA) NA (NA) +0394_00136 C15H20O5 6.310883333 CC1C2CCC(C3=C(C2OC1=O)C(CC3=O)(C)O)(C)O InChI=1S/C15H20O5/c1-7-8-4-5-14(2,18)10-9(16)6-15(3,19)11(10)12(8)20-13(7)17/h7-8,12,18-19H,4-6H2,1-3H3 ZSOYDVICJGNUTP-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Lactones (CHEMONTID:0000050) Gamma butyrolactones (CHEMONTID:0001245) NA (NA) NA (NA) +0394_00137 C12H25NO2 6.54215 C(CCCCCC(=O)O)CCCCCN InChI=1S/C12H25NO2/c13-11-9-7-5-3-1-2-4-6-8-10-12(14)15/h1-11,13H2,(H,14,15) PBLZLIFKVPJDCO-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Fatty Acyls (CHEMONTID:0003909) Fatty acids and conjugates (CHEMONTID:0000262) Medium-chain fatty acids (CHEMONTID:0003086) NA (NA) +0394_00138 C18H30O6 8.50805 CCCCCC(C=CC1C(C(CC(O1)O)O)CC=CCC(=O)O)O InChI=1S/C18H30O6/c1-2-3-4-7-13(19)10-11-16-14(8-5-6-9-17(21)22)15(20)12-18(23)24-16/h5-6,10-11,13-16,18-20,23H,2-4,7-9,12H2,1H3,(H,21,22) RJHNVFKNIJQTQF-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Fatty Acyls (CHEMONTID:0003909) Eicosanoids (CHEMONTID:0000513) Thromboxanes (CHEMONTID:0000519) NA (NA) +0394_00139 C18H30O6 8.50805 CCCCCC(C=CC1C(CC(C1CC(=O)CCC(=O)O)O)O)O InChI=1S/C18H30O6/c1-2-3-4-5-12(19)6-8-14-15(17(22)11-16(14)21)10-13(20)7-9-18(23)24/h6,8,12,14-17,19,21-22H,2-5,7,9-11H2,1H3,(H,23,24) DNKGWNLXBRCUCF-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Fatty Acyls (CHEMONTID:0003909) Eicosanoids (CHEMONTID:0000513) Prostaglandins and related compounds (CHEMONTID:0000514) NA (NA) +0394_00140 C20H34O7 8.548416667 C(CCC(O)(O)O)C/C=C\C[C@@H](CC/C=C/C=C\[C@@H](CCCC(=O)O)O)O InChI=1S/C20H34O7/c21-17(11-6-2-1-5-9-16-20(25,26)27)12-7-3-4-8-13-18(22)14-10-15-19(23)24/h2-4,6,8,13,17-18,21-22,25-27H,1,5,7,9-12,14-16H2,(H,23,24)/b4-3+,6-2-,13-8-/t17-,18-/m0/s1 LSVHZFZMMXHHBS-MNBASXMYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Fatty Acyls (CHEMONTID:0003909) Eicosanoids (CHEMONTID:0000513) Hydroxyeicosatrienoic acids (CHEMONTID:0000030) NA (NA) +0394_00141 C33H42O5 8.607683333 CC(=CCC1(C(=O)C(=C(C(=C(C2=CC=CC=C2)O)C1=O)O)CC3C(CCC3(C)O)C(=C)C)CC=C(C)C)C InChI=1S/C33H42O5/c1-20(2)13-17-33(18-14-21(3)4)30(36)25(19-26-24(22(5)6)15-16-32(26,7)38)29(35)27(31(33)37)28(34)23-11-9-8-10-12-23/h8-14,24,26,34-35,38H,5,15-19H2,1-4,6-7H3 XMVYTWVWYJLUHK-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Prenol lipids (CHEMONTID:0000259) Monoterpenoids (CHEMONTID:0001549) Aromatic monoterpenoids (CHEMONTID:0000051) NA (NA) +0394_00142 C23H39NO6S 9.021975 CCCCC/C=C\C[C@@H](C/C=C/C=C/[C@H]([C@H](CCCC(=O)O)O)SC[C@H](C(=O)O)N)O InChI=1S/C23H39NO6S/c1-2-3-4-5-6-8-12-18(25)13-9-7-10-15-21(31-17-19(24)23(29)30)20(26)14-11-16-22(27)28/h6-10,15,18-21,25-26H,2-5,11-14,16-17,24H2,1H3,(H,27,28)(H,29,30)/b8-6-,9-7+,15-10+/t18-,19+,20-,21+/m0/s1 FZJOTYMARNGISF-YXSOTRFDSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Fatty Acyls (CHEMONTID:0003909) Eicosanoids (CHEMONTID:0000513) Hydroxyeicosatrienoic acids (CHEMONTID:0000030) NA (NA) +0394_00143 C21H36O9 9.027066667 C/C(=C\CC/C(=C/C(=O)OC1C(C(C(C(O1)CO)O)O)O)/C)/CCC(C(C)(C)O)O InChI=1S/C21H36O9/c1-12(8-9-15(23)21(3,4)28)6-5-7-13(2)10-16(24)30-20-19(27)18(26)17(25)14(11-22)29-20/h6,10,14-15,17-20,22-23,25-28H,5,7-9,11H2,1-4H3/b12-6+,13-10+ MSRVZJWXQUEINS-WAAHFECUSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Prenol lipids (CHEMONTID:0000259) Terpene glycosides (CHEMONTID:0002049) NA (NA) NA (NA) +0394_00144 C12H17N 9.093283333 CC=CC=CC=CC1=NCCCC1 InChI=1S/C12H17N/c1-2-3-4-5-6-9-12-10-7-8-11-13-12/h2-6,9H,7-8,10-11H2,1H3 DHQABWCNLXWKMG-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Pyridines and derivatives (CHEMONTID:0000089) Hydropyridines (CHEMONTID:0002224) Tetrahydropyridines (CHEMONTID:0001934) NA (NA) +0394_00145 C27H45NO4 9.127416667 CCCCCCCCCCCCCCCCCC(=O)NC(CC1=CC=C(C=C1)O)C(=O)O InChI=1S/C27H45NO4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-26(30)28-25(27(31)32)22-23-18-20-24(29)21-19-23/h18-21,25,29H,2-17,22H2,1H3,(H,28,30)(H,31,32) YKWCFTGLODSOSB-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0394_00146 C25H47NO4 9.561491667 CCCCCCCCC=CCCCCCCCC(=O)OC(CC(=O)[O-])C[N+](C)(C)C InChI=1S/C25H47NO4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25(29)30-23(21-24(27)28)22-26(2,3)4/h12-13,23H,5-11,14-22H2,1-4H3 IPOLTUVFXFHAHI-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Fatty Acyls (CHEMONTID:0003909) Fatty acid esters (CHEMONTID:0000324) Acyl carnitines (CHEMONTID:0001095) NA (NA) +0394_00147 C25H47NO4 9.561491667 CCCCCC/C=C/CCCCCCCCCC(=O)O[C@@H](CCC(=O)[O-])[N+](C)(C)C InChI=1S/C25H47NO4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25(29)30-23(26(2,3)4)21-22-24(27)28/h10-11,23H,5-9,12-22H2,1-4H3/b11-10+/t23-/m0/s1 HITOYGLMAFIRNI-YSESTWPTSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Fatty Acyls (CHEMONTID:0003909) Fatty acid esters (CHEMONTID:0000324) NA (NA) NA (NA) +0394_00148 C27H53NO3 9.771425 CCCCCCCCCCCCCCCCCCCCCCCCC(=O)NCC(=O)O InChI=1S/C27H53NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-26(29)28-25-27(30)31/h2-25H2,1H3,(H,28,29)(H,30,31) VUYRTQJMRATAFS-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0394_00149 C28H50O10 9.816125 CCC1C(C(C(C(=O)C(CC(C(C(C(C(C(=O)O1)C)OC2CC(C(C(O2)C)O)(C)O)C)O)(C)O)C)C)O)C InChI=1S/C28H50O10/c1-10-19-14(3)22(30)15(4)21(29)13(2)11-27(8,34)24(31)16(5)23(17(6)26(33)37-19)38-20-12-28(9,35)25(32)18(7)36-20/h13-20,22-25,30-32,34-35H,10-12H2,1-9H3 WWWXDCNRNMZGEN-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Macrolides and analogues (CHEMONTID:0000147) NA (NA) NA (NA) NA (NA) +0394_00150 C42H72O13 9.821775 CC(=CCCC(C)(C1CCC2(C1C(CC3C2(CCC4C3(CCC(C4(C)C)OC5C(C(C(C(O5)CO)O)O)O)C)C)O)C)OC6C(C(C(C(O6)CO)O)O)O)C InChI=1S/C42H72O13/c1-21(2)10-9-14-42(8,55-37-35(51)33(49)31(47)25(20-44)53-37)22-11-16-41(7)29(22)23(45)18-27-39(5)15-13-28(38(3,4)26(39)12-17-40(27,41)6)54-36-34(50)32(48)30(46)24(19-43)52-36/h10,22-37,43-51H,9,11-20H2,1-8H3 SWIROVJVGRGSPO-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Prenol lipids (CHEMONTID:0000259) Triterpenoids (CHEMONTID:0001553) NA (NA) NA (NA) +0394_00151 C42H72O13 9.821775 CC(=CCCC(C)(C1CCC2(C1C(CC3C2(CCC4C3(CCC(C4(C)C)OC5C(C(C(C(O5)CO)O)O)OC6C(C(C(C(O6)CO)O)O)O)C)C)O)C)O)C InChI=1S/C42H72O13/c1-21(2)10-9-14-42(8,51)22-11-16-41(7)29(22)23(45)18-27-39(5)15-13-28(38(3,4)26(39)12-17-40(27,41)6)54-37-35(33(49)31(47)25(20-44)53-37)55-36-34(50)32(48)30(46)24(19-43)52-36/h10,22-37,43-51H,9,11-20H2,1-8H3 RWXIFXNRCLMQCD-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Prenol lipids (CHEMONTID:0000259) Triterpenoids (CHEMONTID:0001553) NA (NA) NA (NA) +0394_00152 C41H64N4O8 9.850358333 CCCCCC1C(C(=O)N[C@H](C(=O)N([C@H](C(=O)O[C@H](C(=O)N2CCC[C@H]2C(=O)N([C@H](C(=O)O1)C(C)CC)C)C(C)C)CC3=CC=CC=C3)C)C(C)C)C InChI=1S/C41H64N4O8/c1-11-13-15-22-32-28(8)36(46)42-33(25(3)4)38(48)43(9)31(24-29-19-16-14-17-20-29)40(50)53-35(26(5)6)39(49)45-23-18-21-30(45)37(47)44(10)34(27(7)12-2)41(51)52-32/h14,16-17,19-20,25-28,30-35H,11-13,15,18,21-24H2,1-10H3,(H,42,46)/t27?,28?,30-,31-,32?,33-,34-,35-/m0/s1 NIFSOTSGUFBSPF-CVZHIFNESA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Peptidomimetics (CHEMONTID:0001813) Depsipeptides (CHEMONTID:0001961) Cyclic depsipeptides (CHEMONTID:0001994) NA (NA) +0394_00153 C39H63NO11 9.856358333 CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CC=C6C5(CCC(C6)OC7C(C(C(C(O7)CO)OC8C(C(C(C(O8)C)O)O)O)O)O)C)C)C)NC1 InChI=1S/C39H63NO11/c1-18-8-13-39(40-16-18)19(2)28-26(51-39)15-25-23-7-6-21-14-22(9-11-37(21,4)24(23)10-12-38(25,28)5)48-36-33(46)31(44)34(27(17-41)49-36)50-35-32(45)30(43)29(42)20(3)47-35/h6,18-20,22-36,40-46H,7-17H2,1-5H3 KRQDMAXNTWLTDZ-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Steroids and steroid derivatives (CHEMONTID:0000258) Steroidal glycosides (CHEMONTID:0001013) Steroidal saponins (CHEMONTID:0002364) NA (NA) +0394_00154 C39H63NO11 9.856358333 CC1CCC2C(C3C(N2C1)CC4C3(CCC5C4CC=C6C5(CCC(C6)OC7C(C(C(C(O7)CO)O)OC8C(C(C(C(O8)CO)O)O)O)O)C)C)C InChI=1S/C39H63NO11/c1-18-5-8-25-19(2)29-26(40(25)15-18)14-24-22-7-6-20-13-21(9-11-38(20,3)23(22)10-12-39(24,29)4)48-37-34(47)35(31(44)28(17-42)50-37)51-36-33(46)32(45)30(43)27(16-41)49-36/h6,18-19,21-37,41-47H,5,7-17H2,1-4H3 OCVQAFQRXHOFMV-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Steroids and steroid derivatives (CHEMONTID:0000258) Steroidal glycosides (CHEMONTID:0001013) Steroidal saponins (CHEMONTID:0002364) NA (NA) +0394_00155 C36H60O10 9.900525 CC(=CC(C1C(O1)(C)C)O)C2CCC3(C2C(CC4C3(CC(C5C4(CCC(C5(C)C)O)C)OC6C(C(C(C(O6)CO)O)O)O)C)O)C InChI=1S/C36H60O10/c1-17(13-20(39)30-33(4,5)46-30)18-9-12-35(7)25(18)19(38)14-23-34(6)11-10-24(40)32(2,3)29(34)21(15-36(23,35)8)44-31-28(43)27(42)26(41)22(16-37)45-31/h13,18-31,37-43H,9-12,14-16H2,1-8H3 OUICDHFBMJCDTL-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Prenol lipids (CHEMONTID:0000259) Triterpenoids (CHEMONTID:0001553) NA (NA) NA (NA) +0394_00156 C34H56O9 9.928133333 CC1C2C(CC3C2(CCC4C3CCC5C4(CCC(=O)C5)C)C)OC1(CCC(C)COC6C(C(C(C(O6)CO)O)O)O)OC InChI=1S/C34H56O9/c1-18(17-41-31-30(39)29(38)28(37)26(16-35)42-31)8-13-34(40-5)19(2)27-25(43-34)15-24-22-7-6-20-14-21(36)9-11-32(20,3)23(22)10-12-33(24,27)4/h18-20,22-31,35,37-39H,6-17H2,1-5H3 BDENGJXHUIIQRH-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Steroids and steroid derivatives (CHEMONTID:0000258) Steroidal glycosides (CHEMONTID:0001013) Steroidal saponins (CHEMONTID:0002364) NA (NA) +0394_00157 C32H60O11 10.36936667 CCCCCCCCCCCCCCCC(=O)O[C@@H]1[C@@H](C([C@@H](OC1C)OC2[C@H]([C@@H](C(O[C@H]2OCCCC)CO)O)O)O)O InChI=1S/C32H60O11/c1-4-6-8-9-10-11-12-13-14-15-16-17-18-19-24(34)42-29-22(3)40-31(28(38)27(29)37)43-30-26(36)25(35)23(21-33)41-32(30)39-20-7-5-2/h22-23,25-33,35-38H,4-21H2,1-3H3/t22?,23?,25-,26+,27-,28?,29+,30?,31+,32-/m1/s1 GSHHCUYNHSPHDT-YYGLJWJKSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Fatty Acyls (CHEMONTID:0003909) Fatty acyl glycosides (CHEMONTID:0001766) Fatty acyl glycosides of mono- and disaccharides (CHEMONTID:0003861) NA (NA) +0394_00158 C33H44O3 10.4409 CC1=C(C(CCC1)(C)C)/C=C/C(=C\C=C\C(=C\C=C\C=C(\C)/C=C/C=C(\C)/C2(C(O2)C(=O)C)O)\C)/C InChI=1S/C33H44O3/c1-24(16-11-17-26(3)21-22-30-27(4)19-13-23-32(30,7)8)14-9-10-15-25(2)18-12-20-28(5)33(35)31(36-33)29(6)34/h9-12,14-18,20-22,31,35H,13,19,23H2,1-8H3/b10-9+,16-11+,18-12+,22-21+,24-14+,25-15-,26-17-,28-20+ YDOUJCMZGQTKDH-WDNAESAISA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Prenol lipids (CHEMONTID:0000259) Triterpenoids (CHEMONTID:0001553) NA (NA) NA (NA) +0394_00159 C24H44O7 10.46288333 CCCCCCCCCCCCCCCCCCOC(=O)CC(CC(=O)O)(C(=O)O)O InChI=1S/C24H44O7/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-31-22(27)20-24(30,23(28)29)19-21(25)26/h30H,2-20H2,1H3,(H,25,26)(H,28,29) REVZBRXEBPWDRA-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Tricarboxylic acids and derivatives (CHEMONTID:0001986) NA (NA) NA (NA) +0394_00160 C24H44O7 10.46288333 CCCCCCCCCCCCCCCCCCOC(=O)C(CC(=O)O)(CC(=O)O)O InChI=1S/C24H44O7/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-31-23(29)24(30,19-21(25)26)20-22(27)28/h30H,2-20H2,1H3,(H,25,26)(H,27,28) QILIJDWPBISFBO-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Tricarboxylic acids and derivatives (CHEMONTID:0001986) NA (NA) NA (NA) +0394_00161 C23H28O5 10.59711667 CC1=CC(=O)C2(C1C3=C(C2=O)C45CCCC(C4C(C3O)OC5=O)(C)C)C(C)C InChI=1S/C23H28O5/c1-10(2)23-12(24)9-11(3)14(23)13-15(19(23)26)22-8-6-7-21(4,5)18(22)17(16(13)25)28-20(22)27/h9-10,14,16-18,25H,6-8H2,1-5H3 IEPYKUBVROCHOQ-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Prenol lipids (CHEMONTID:0000259) Terpene lactones (CHEMONTID:0001283) NA (NA) NA (NA) +0394_00162 C23H28O5 10.59711667 CC1=CC(=CC(=C1C(=O)OC2CC3(C2C(=CC4C3CC(C4)(C)C)C=O)C)O)O InChI=1S/C23H28O5/c1-12-5-15(25)7-17(26)19(12)21(27)28-18-10-23(4)16-9-22(2,3)8-13(16)6-14(11-24)20(18)23/h5-7,11,13,16,18,20,25-26H,8-10H2,1-4H3 NFCOJBIECSQMAM-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Prenol lipids (CHEMONTID:0000259) Sesquiterpenoids (CHEMONTID:0001550) Illudanes and illudins (CHEMONTID:0001777) Melleolides and analogues (CHEMONTID:0001776) +0394_00163 C41H70O12 10.837825 CC(=CCCC(C)(C1CCC2(C1C(CC3C2(CCC4C3(CCC(C4(C)C)OC5C(C(C(C(O5)COC6C(C(C(CO6)O)O)O)O)O)O)C)C)O)C)O)C InChI=1S/C41H70O12/c1-21(2)10-9-14-41(8,49)22-11-16-40(7)29(22)23(42)18-27-38(5)15-13-28(37(3,4)26(38)12-17-39(27,40)6)53-36-34(48)32(46)31(45)25(52-36)20-51-35-33(47)30(44)24(43)19-50-35/h10,22-36,42-49H,9,11-20H2,1-8H3 DGSOBIYFLJXVQZ-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Prenol lipids (CHEMONTID:0000259) Triterpenoids (CHEMONTID:0001553) NA (NA) NA (NA) +0394_00164 C44H57NO4 10.94954167 CC1(C(CCC2(C1CC=C3C2=CCC4(C3(CCC5(C4CC(CC5)(C)COC(=O)C6=CC=CC=C6)C)C)C)C)OC(=O)C7=CC=C(C=C7)N)C InChI=1S/C44H57NO4/c1-39(2)34-18-17-33-32(42(34,5)21-20-36(39)49-38(47)30-13-15-31(45)16-14-30)19-22-44(7)35-27-40(3,23-24-41(35,4)25-26-43(33,44)6)28-48-37(46)29-11-9-8-10-12-29/h8-17,19,34-36H,18,20-28,45H2,1-7H3 VKNUHXUEPNYSDN-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Prenol lipids (CHEMONTID:0000259) Triterpenoids (CHEMONTID:0001553) NA (NA) NA (NA) +0394_00165 C39H54O6 10.98234167 CC1CCC2(CCC3(C(=CCC4C3(CCC5C4(CC(C(C5(C)C)OC(=O)C=CC6=CC=C(C=C6)O)O)C)C)C2C1C)C)C(=O)O InChI=1S/C39H54O6/c1-23-16-19-39(34(43)44)21-20-37(6)27(32(39)24(23)2)13-14-30-36(5)22-28(41)33(35(3,4)29(36)17-18-38(30,37)7)45-31(42)15-10-25-8-11-26(40)12-9-25/h8-13,15,23-24,28-30,32-33,40-41H,14,16-22H2,1-7H3,(H,43,44) FEVUQLLYZLSRLB-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Prenol lipids (CHEMONTID:0000259) Triterpenoids (CHEMONTID:0001553) NA (NA) NA (NA) +0394_00166 C39H54O6 10.98234167 CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CC(C(C5(C)C)OC(=O)C=CC6=CC=C(C=C6)O)O)C)C)C2C1)C)C(=O)O)C InChI=1S/C39H54O6/c1-34(2)18-20-39(33(43)44)21-19-37(6)26(27(39)22-34)13-14-30-36(5)23-28(41)32(35(3,4)29(36)16-17-38(30,37)7)45-31(42)15-10-24-8-11-25(40)12-9-24/h8-13,15,27-30,32,40-41H,14,16-23H2,1-7H3,(H,43,44) KWLOAKAXMOYBRK-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Prenol lipids (CHEMONTID:0000259) Triterpenoids (CHEMONTID:0001553) NA (NA) NA (NA) +0394_00167 C39H54O6 10.98234167 CC(=C)C1CCC2(C1C3CCC4C(C3(CC2)C)(CCC5C4(CC(C(C5(C)C)OC(=O)/C=C/C6=CC=C(C=C6)O)O)C)C)C(=O)O InChI=1S/C39H54O6/c1-23(2)26-16-19-39(34(43)44)21-20-37(6)27(32(26)39)13-14-30-36(5)22-28(41)33(35(3,4)29(36)17-18-38(30,37)7)45-31(42)15-10-24-8-11-25(40)12-9-24/h8-12,15,26-30,32-33,40-41H,1,13-14,16-22H2,2-7H3,(H,43,44)/b15-10+ AQHKWALTXQHZKK-XNTDXEJSSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Prenol lipids (CHEMONTID:0000259) Triterpenoids (CHEMONTID:0001553) NA (NA) NA (NA) +0394_00168 C35H54O10 10.98236667 CC[C@H](C(C)C)C(=O)C[C@@H](C)C1=C(C(=O)[C@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@@H]4[C@@]3(CC[C@@H](C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)C(=O)O)O)O)O)C)C)O InChI=1S/C35H54O10/c1-7-20(16(2)3)23(36)14-17(4)24-26(37)27(38)25-21-9-8-18-15-19(10-12-34(18,5)22(21)11-13-35(24,25)6)44-33-30(41)28(39)29(40)31(45-33)32(42)43/h16-22,25,28-31,33,37,39-41H,7-15H2,1-6H3,(H,42,43)/t17-,18+,19+,20-,21-,22+,25+,28+,29+,30-,31+,33-,34+,35-/m1/s1 NRXAOKUYKSNYAW-HDRDTERVSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Steroids and steroid derivatives (CHEMONTID:0000258) Steroidal glycosides (CHEMONTID:0001013) Steroid glucuronide conjugates (CHEMONTID:0001447) NA (NA) +0394_00169 C37H50O5 11.01005833 CC1CCC2(CCC3(C(=CCC4C3(CC(=O)C5C4(CCC(C5(C)C)OC(=O)C6=CC=CC=C6)C)C)C2C1C)C)C(=O)O InChI=1S/C37H50O5/c1-22-15-18-37(32(40)41)20-19-35(6)25(29(37)23(22)2)13-14-27-34(5)17-16-28(42-31(39)24-11-9-8-10-12-24)33(3,4)30(34)26(38)21-36(27,35)7/h8-13,22-23,27-30H,14-21H2,1-7H3,(H,40,41) WTRSURIFLHBSLZ-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Prenol lipids (CHEMONTID:0000259) Triterpenoids (CHEMONTID:0001553) NA (NA) NA (NA) +0394_00170 C37H50O5 11.01005833 CC1CCC2(CCC3(C(=CC(=O)C4C3(CCC5C4(CCC(C5(C)C)OC(=O)C6=CC=CC=C6)C)C)C2C1C)C)C(=O)O InChI=1S/C37H50O5/c1-22-13-18-37(32(40)41)20-19-35(6)25(29(37)23(22)2)21-26(38)30-34(5)16-15-28(42-31(39)24-11-9-8-10-12-24)33(3,4)27(34)14-17-36(30,35)7/h8-12,21-23,27-30H,13-20H2,1-7H3,(H,40,41) RGCBYGZECVEZKC-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Prenol lipids (CHEMONTID:0000259) Triterpenoids (CHEMONTID:0001553) NA (NA) NA (NA) +0394_00171 C35H46O4 11.03775 CC1=C[C@@H]([C@H](CC1)C(C)C)C2=C(C(=C(C(=C2O)C(=O)CCC3=CC=CC=C3)O)[C@H]4C=C(CC[C@@H]4C(C)C)C)O InChI=1S/C35H46O4/c1-20(2)25-15-12-22(5)18-27(25)30-33(37)31(28-19-23(6)13-16-26(28)21(3)4)35(39)32(34(30)38)29(36)17-14-24-10-8-7-9-11-24/h7-11,18-21,25-28,37-39H,12-17H2,1-6H3/t25-,26-,27+,28+/m1/s1 FQRJPQZSBBWOMS-VIJSPRBVSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Linear 1,3-diarylpropanoids (CHEMONTID:0003467) Chalcones and dihydrochalcones (CHEMONTID:0001630) 2'-Hydroxy-dihydrochalcones (CHEMONTID:0003473) NA (NA) +0394_00172 C21H32O2 11.83286667 CC(=O)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)O)C)C InChI=1S/C21H32O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h4,15-19,23H,5-12H2,1-3H3 ORNBQBCIOKFOEO-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Steroids and steroid derivatives (CHEMONTID:0000258) Pregnane steroids (CHEMONTID:0003569) Gluco/mineralocorticoids, progestogins and derivatives (CHEMONTID:0001468) NA (NA) +0394_00173 C21H32O2 11.83286667 CC(C1CCC2C1(CCC3C2CCC4=CC(=O)CCC34C)C)O InChI=1S/C21H32O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h12-13,16-19,22H,4-11H2,1-3H3 RWBRUCCWZPSBFC-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Steroids and steroid derivatives (CHEMONTID:0000258) Pregnane steroids (CHEMONTID:0003569) Gluco/mineralocorticoids, progestogins and derivatives (CHEMONTID:0001468) NA (NA) +0394_00174 C21H32O2 11.83286667 CC(=O)C1CCC2C1(CCC3C2CCC4C3(CCC(=O)C4)C)C InChI=1S/C21H32O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h14,16-19H,4-12H2,1-3H3 XMRPGKVKISIQBV-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Steroids and steroid derivatives (CHEMONTID:0000258) Pregnane steroids (CHEMONTID:0003569) Gluco/mineralocorticoids, progestogins and derivatives (CHEMONTID:0001468) NA (NA) +0394_00175 C36H67O10P 12.06476667 CCCCCC/C=C\C=C/CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCC(C)C)COP(=O)(O)OC[C@H](CO)O InChI=1S/C36H67O10P/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-21-24-27-36(40)46-34(31-45-47(41,42)44-29-33(38)28-37)30-43-35(39)26-23-20-18-17-19-22-25-32(2)3/h9-12,32-34,37-38H,4-8,13-31H2,1-3H3,(H,41,42)/b10-9-,12-11-/t33-,34+/m0/s1 JDPXOFGDHXVNAK-VHUPYEGGSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Glycerophospholipids (CHEMONTID:0000256) Glycerophosphoglycerols (CHEMONTID:0002216) Phosphatidylglycerols (CHEMONTID:0001358) NA (NA) +0394_00176 C20H38N6O4 12.18168333 CC(C)CC(C(=O)NC(CC(C)C)C(=O)NC(CCCN=C(N)N)C=O)NC(=O)C InChI=1S/C20H38N6O4/c1-12(2)9-16(24-14(5)28)19(30)26-17(10-13(3)4)18(29)25-15(11-27)7-6-8-23-20(21)22/h11-13,15-17H,6-10H2,1-5H3,(H,24,28)(H,25,29)(H,26,30)(H4,21,22,23) GDBQQVLCIARPGH-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Peptides (CHEMONTID:0000348) Dipeptides (CHEMONTID:0004830) +0394_00177 C38H71O10P 13.0368 CCCCCC/C=C\CCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@H](CO)O)OC(=O)CCCCCCC/C=C\CCCCCC InChI=1S/C38H71O10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-37(41)45-33-36(34-47-49(43,44)46-32-35(40)31-39)48-38(42)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h13-16,35-36,39-40H,3-12,17-34H2,1-2H3,(H,43,44)/b15-13-,16-14-/t35-,36+/m0/s1 GHQNERCMPIDAAU-NWHZUZAFSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Glycerophospholipids (CHEMONTID:0000256) Glycerophosphoglycerols (CHEMONTID:0002216) Phosphatidylglycerols (CHEMONTID:0001358) NA (NA) +0394_00178 C41H58O5 13.091575 CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C)OC(=O)/C=C/C6=CC=C(C=C6)OC)C)C)C2C1)C)C(=O)OC)C InChI=1S/C41H58O5/c1-36(2)22-24-41(35(43)45-9)25-23-39(6)29(30(41)26-36)15-16-32-38(5)20-19-33(37(3,4)31(38)18-21-40(32,39)7)46-34(42)17-12-27-10-13-28(44-8)14-11-27/h10-15,17,30-33H,16,18-26H2,1-9H3/b17-12+ JDJFVYIDKQYTCC-SFQUDFHCSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Prenol lipids (CHEMONTID:0000259) Triterpenoids (CHEMONTID:0001553) NA (NA) NA (NA) +0394_00179 C40H73O10P 13.8534 CCCCCC/C=C\CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC/C=C\C/C=C\CCCCC)COP(=O)(O)OC[C@H](CO)O InChI=1S/C40H73O10P/c1-3-5-7-9-11-13-15-17-18-20-21-23-25-27-29-31-39(43)47-35-38(36-49-51(45,46)48-34-37(42)33-41)50-40(44)32-30-28-26-24-22-19-16-14-12-10-8-6-4-2/h11,13-14,16-18,37-38,41-42H,3-10,12,15,19-36H2,1-2H3,(H,45,46)/b13-11-,16-14-,18-17-/t37-,38+/m0/s1 SZOXZKIJYLNJHR-IEVJMAIKSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Glycerophospholipids (CHEMONTID:0000256) Glycerophosphoglycerols (CHEMONTID:0002216) Phosphatidylglycerols (CHEMONTID:0001358) NA (NA) +0394_00180 C40H73O10P 13.8534 CCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCC/C=C\C/C=C\C/C=C\CCCCC)COP(=O)(O)OC[C@H](CO)O InChI=1S/C40H73O10P/c1-3-5-7-9-11-13-15-17-18-20-21-23-25-27-29-31-39(43)47-35-38(36-49-51(45,46)48-34-37(42)33-41)50-40(44)32-30-28-26-24-22-19-16-14-12-10-8-6-4-2/h11,13,17-18,21,23,37-38,41-42H,3-10,12,14-16,19-20,22,24-36H2,1-2H3,(H,45,46)/b13-11-,18-17-,23-21-/t37-,38+/m0/s1 HTKSHFXCKKXOLW-WJAPAJAMSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Glycerophospholipids (CHEMONTID:0000256) Glycerophosphoglycerols (CHEMONTID:0002216) Phosphatidylglycerols (CHEMONTID:0001358) NA (NA) +0394_00181 C40H73O10P 13.8534 CCCCCC/C=C\CCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@H](CO)O)OC(=O)CCCCCCC/C=C\C/C=C\CCCCC InChI=1S/C40H73O10P/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-40(44)50-38(36-49-51(45,46)48-34-37(42)33-41)35-47-39(43)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h11,13-14,16-18,37-38,41-42H,3-10,12,15,19-36H2,1-2H3,(H,45,46)/b13-11-,16-14-,18-17-/t37-,38+/m0/s1 PTJBFPPEYDFAAQ-IEVJMAIKSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Glycerophospholipids (CHEMONTID:0000256) Glycerophosphoglycerols (CHEMONTID:0002216) Phosphatidylglycerols (CHEMONTID:0001358) NA (NA) +0394_00182 C40H73O10P 13.8534 CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@H](CO)O)OC(=O)CCCC/C=C\C/C=C\C/C=C\CCCCC InChI=1S/C40H73O10P/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-40(44)50-38(36-49-51(45,46)48-34-37(42)33-41)35-47-39(43)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h11,13,17-18,22,24,37-38,41-42H,3-10,12,14-16,19-21,23,25-36H2,1-2H3,(H,45,46)/b13-11-,18-17-,24-22-/t37-,38+/m0/s1 MVHBCRUZHMRQHX-UIWSMAGISA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Glycerophospholipids (CHEMONTID:0000256) Glycerophosphoglycerols (CHEMONTID:0002216) Phosphatidylglycerols (CHEMONTID:0001358) NA (NA) +0394_00183 C40H73O10P 13.8534 CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@H](CO)O)OC(=O)CCCCCCC/C=C\C/C=C\C/C=C\CC InChI=1S/C40H73O10P/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-40(44)50-38(36-49-51(45,46)48-34-37(42)33-41)35-47-39(43)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h5,7,11,13,17-18,37-38,41-42H,3-4,6,8-10,12,14-16,19-36H2,1-2H3,(H,45,46)/b7-5-,13-11-,18-17-/t37-,38+/m0/s1 MLANVLMRGHBUJH-FTZNWAQRSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Glycerophospholipids (CHEMONTID:0000256) Glycerophosphoglycerols (CHEMONTID:0002216) Phosphatidylglycerols (CHEMONTID:0001358) NA (NA) diff --git a/processed_data/0394/0394_validation_qspr_outliers.tsv b/processed_data/0394/0394_validation_qspr_outliers.tsv new file mode 100644 index 000000000..cd6d5ecb3 --- /dev/null +++ b/processed_data/0394/0394_validation_qspr_outliers.tsv @@ -0,0 +1,21 @@ +id error +0394_00008 3.883192219772844 +0394_00009 3.6861137116131775 +0394_00010 3.2338799777486225 +0394_00066 3.3281732524085403 +0394_00078 3.5849689890399246 +0394_00099 3.1343640100372143 +0394_00100 3.5547927988104924 +0394_00122 4.45006089502506 +0394_00124 5.418168460686391 +0394_00125 3.5299891073089285 +0394_00127 4.7472249247931515 +0394_00130 5.082500055319766 +0394_00137 4.185309368206189 +0394_00139 3.7075629295001926 +0394_00140 3.134919554267909 +0394_00142 3.337952651218683 +0394_00144 4.727312614474081 +0394_00161 5.0358766953265075 +0394_00162 4.244497323982877 +0394_00176 4.918012503025391 diff --git a/processed_data/0395/0395_descriptors_canonical_success.tsv b/processed_data/0395/0395_descriptors_canonical_success.tsv new file mode 100644 index 000000000..58eec1cd5 --- /dev/null +++ b/processed_data/0395/0395_descriptors_canonical_success.tsv @@ -0,0 +1,68 @@ +id Wlambda1.unity Wlambda2.unity Wlambda3.unity Wnu1.unity Wnu2.unity Wgamma1.unity Wgamma2.unity Wgamma3.unity Weta1.unity Weta2.unity Weta3.unity WT.unity WA.unity WV.unity WK.unity WG.unity WD.unity BCUTw.1l BCUTw.1h BCUTc.1l BCUTc.1h BCUTp.1l BCUTp.1h Fsp3 XLogP MW LipinskiFailures nRotB MLogP nAtomP nAtomLC nB nBase nAtom nAromBond naAromAtom ALogP ALogp2 AMR nAcid nSmallRings nAromRings nRingBlocks nAromBlocks nRings3 nRings4 nRings5 nRings6 nRings7 nRings8 nRings9 tpsaEfficiency Zagreb WPATH WPOL WTPT.1 WTPT.2 WTPT.3 WTPT.4 WTPT.5 VAdjMat VABC TopoPSA topoShape geomShape PetitjeanNumber MDEC.11 MDEC.12 MDEC.13 MDEC.14 MDEC.22 MDEC.23 MDEC.24 MDEC.33 MDEC.34 MDEC.44 MDEO.11 MDEO.12 MDEO.22 MDEN.11 MDEN.12 MDEN.13 MDEN.22 MDEN.23 MDEN.33 khs.sLi khs.ssBe khs.ssssBe khs.ssBH khs.sssB khs.ssssB khs.sCH3 khs.dCH2 khs.ssCH2 khs.tCH khs.dsCH khs.aaCH khs.sssCH khs.ddC khs.tsC khs.dssC khs.aasC khs.aaaC khs.ssssC khs.sNH3 khs.sNH2 khs.ssNH2 khs.dNH khs.ssNH khs.aaNH khs.tN khs.sssNH khs.dsN khs.aaN khs.sssN khs.ddsN khs.aasN khs.ssssN khs.sOH khs.dO khs.ssO khs.aaO khs.sF khs.sSiH3 khs.ssSiH2 khs.sssSiH khs.ssssSi khs.sPH2 khs.ssPH khs.sssP khs.dsssP khs.sssssP khs.sSH khs.dS khs.ssS khs.aaS khs.dssS khs.ddssS khs.sCl khs.sGeH3 khs.ssGeH2 khs.sssGeH khs.ssssGe khs.sAsH2 khs.ssAsH khs.sssAs khs.sssdAs khs.sssssAs khs.sSeH khs.dSe khs.ssSe khs.aaSe khs.dssSe khs.ddssSe khs.sBr khs.sSnH3 khs.ssSnH2 khs.sssSnH khs.ssssSn khs.sI khs.sPbH3 khs.ssPbH2 khs.sssPbH khs.ssssPb Kier1 Kier2 Kier3 HybRatio fragC FMF ECCEN SP.0 SP.1 SP.2 SP.3 SP.4 SP.5 SP.6 SP.7 VP.0 VP.1 VP.2 VP.3 VP.4 VP.5 VP.6 VP.7 SPC.4 SPC.5 SPC.6 VPC.4 VPC.5 VPC.6 SC.3 SC.4 SC.5 SC.6 VC.3 VC.4 VC.5 VC.6 SCH.3 SCH.4 SCH.5 SCH.6 SCH.7 VCH.3 VCH.4 VCH.5 VCH.6 VCH.7 C1SP1 C2SP1 C1SP2 C2SP2 C3SP2 C1SP3 C2SP3 C3SP3 C4SP3 ATSp1 ATSp2 ATSp3 ATSp4 ATSp5 ATSm1 ATSm2 ATSm3 ATSm4 ATSm5 ATSc1 ATSc2 ATSc3 ATSc4 ATSc5 nHBDon nHBAcc PPSA.1 PPSA.2 PPSA.3 PNSA.1 PNSA.2 PNSA.3 DPSA.1 DPSA.2 DPSA.3 FPSA.1 FPSA.2 FPSA.3 FNSA.1 FNSA.2 FNSA.3 WPSA.1 WPSA.2 WPSA.3 WNSA.1 WNSA.2 WNSA.3 RPCG RNCG RPCS RNCS THSA TPSA RHSA RPSA bpol apol MOMI.X MOMI.Y MOMI.Z MOMI.XY MOMI.XZ MOMI.YZ MOMI.R LOBMAX LOBMIN GRAV.1 GRAV.2 GRAV.3 GRAVH.1 GRAVH.2 GRAVH.3 GRAV.4 GRAV.5 GRAV.6 +0395_00001 11.996400296777454 15.999991833906838 -0.3512988915150154 0.28126679508528935 3.873047602798776 8.421879787643 0.4 -2.143 176.12763656646533 0 5 1.2399999999999998 4 7 11 0 20 0 0 -1.4337 2.05549569 34.728300000000004 2 0 0 0 0 0 0 0 0 0 0 0 0.7368640795552651 50 211 12 22.16751454570687 1.8472928788089058 17.23363023036339 11.953673360513157 5.279956869850228 4.459431618637298 129.72 1 0.5 0 0 0 0 0 2.5557724169850897 0 2.6207413942088964 0 0 2.316230351238589 0 0 0 0.4999999999999999 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 1 0 0 3 0 0 0 0 1 0 0 1 0 0 0 0 0 0 0 0 0 2 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 12 5.612244897959184 6.25 0.4 229.07 0 101 9.723614639131599 5.430428110326541 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index 000000000..58eec1cd5 --- /dev/null +++ b/processed_data/0395/0395_descriptors_isomeric_success.tsv @@ -0,0 +1,68 @@ +id Wlambda1.unity Wlambda2.unity Wlambda3.unity Wnu1.unity Wnu2.unity Wgamma1.unity Wgamma2.unity Wgamma3.unity Weta1.unity Weta2.unity Weta3.unity WT.unity WA.unity WV.unity WK.unity WG.unity WD.unity BCUTw.1l BCUTw.1h BCUTc.1l BCUTc.1h BCUTp.1l BCUTp.1h Fsp3 XLogP MW LipinskiFailures nRotB MLogP nAtomP nAtomLC nB nBase nAtom nAromBond naAromAtom ALogP ALogp2 AMR nAcid nSmallRings nAromRings nRingBlocks nAromBlocks nRings3 nRings4 nRings5 nRings6 nRings7 nRings8 nRings9 tpsaEfficiency Zagreb WPATH WPOL WTPT.1 WTPT.2 WTPT.3 WTPT.4 WTPT.5 VAdjMat VABC TopoPSA topoShape geomShape PetitjeanNumber MDEC.11 MDEC.12 MDEC.13 MDEC.14 MDEC.22 MDEC.23 MDEC.24 MDEC.33 MDEC.34 MDEC.44 MDEO.11 MDEO.12 MDEO.22 MDEN.11 MDEN.12 MDEN.13 MDEN.22 MDEN.23 MDEN.33 khs.sLi khs.ssBe khs.ssssBe khs.ssBH khs.sssB khs.ssssB khs.sCH3 khs.dCH2 khs.ssCH2 khs.tCH khs.dsCH khs.aaCH khs.sssCH 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b/processed_data/0395/0395_fingerprints_ecfp6_canonical_success.tsv new file mode 100644 index 000000000..ac7b51e64 --- /dev/null +++ b/processed_data/0395/0395_fingerprints_ecfp6_canonical_success.tsv @@ -0,0 +1,68 @@ +id bits.on +0395_00001 20,94,107,134,153,207,341,429,460,480,481,508,511,516,522,602,610,626,673,727,739,926,986 +0395_00002 20,93,94,107,118,141,153,207,231,250,259,261,341,441,481,490,508,626,635,642,657,659,679,698,704,727,756,778,833,915 +0395_00003 20,77,94,107,118,141,153,185,207,225,231,250,424,436,441,458,481,508,626,635,679,727,778,913,916 +0395_00004 15,54,57,79,89,122,134,139,150,153,155,161,167,169,236,245,269,277,300,347,364,434,446,452,461,475,492,506,508,524,555,566,569,582,588,600,612,626,657,662,672,692,763,766,784,787,791,805,806,836,850,900,920,930,936,952,954,964,968,974,1019 +0395_00005 20,52,88,94,107,117,118,134,141,151,153,195,207,270,369,387,395,405,479,481,508,626,635,662,727,787,863,866,968,989 +0395_00006 15,54,57,64,67,79,89,120,122,129,132,134,139,150,153,161,163,168,245,269,300,309,319,337,347,364,386,405,422,446,452,461,475,481,486,492,506,508,524,530,555,566,582,588,600,609,615,626,631,662,669,671,672,692,763,783,784,787,791,792,823,836,850,860,868,887,889,900,920,930,936,954,964,968,974,1019 +0395_00007 16,20,35,57,58,153,158,182,201,266,326,347,358,508,588,626,692,727,763,801,898,954 +0395_00008 20,94,107,113,118,141,153,207,231,250,284,341,440,481,508,530,616,626,635,727,940,976,984 +0395_00009 20,94,134,153,207,213,277,390,480,508,511,626,661,727,802,948 +0395_00010 20,57,94,107,118,141,153,199,207,244,266,292,320,347,481,508,512,588,626,635,692,727,757,763,894,954 +0395_00011 20,23,26,54,57,89,90,124,134,139,152,153,163,256,266,278,302,319,341,346,347,369,374,384,405,412,422,432,447,461,481,505,508,516,524,553,555,578,588,626,638,652,673,680,692,693,719,726,727,743,763,783,785,791,796,811,820,850,919,936,954,968,974,999,1011 +0395_00012 20,83,93,94,107,118,134,141,153,207,480,481,508,511,626,628,635,727 +0395_00013 20,57,153,203,207,259,266,292,325,326,347,390,507,508,538,559,588,626,665,692,704,705,727,757,763,771,775,821,844,898,914,936,954,969 +0395_00014 18,22,36,54,57,89,148,153,266,347,366,369,399,461,495,508,555,562,588,626,647,692,693,719,743,763,785,786,791,796,936,954,959,974 +0395_00015 20,36,54,57,89,148,153,178,192,257,263,266,347,369,451,458,461,474,492,508,516,534,545,555,588,626,647,687,692,693,702,719,727,743,762,763,785,791,796,936,948,954,960,974 +0395_00016 4,20,57,94,100,107,114,134,201,207,226,251,347,350,353,390,486,487,508,515,523,549,550,619,626,627,640,647,666,705,727,778,814,858,866,948,968 +0395_00017 15,20,32,79,89,94,139,233,237,474,508,590,614,626,662,677,727,772 +0395_00018 21,22,77,118,153,346,360,361,424,436,480,481,516,527,700,778,800,869,880,913 +0395_00019 207,278,390,508,626,673,684,802,850,893,948 +0395_00020 49,64,153,188,207,231,278,325,368,508,802,850,910,943,948,992 +0395_00021 20,25,62,94,96,113,134,145,153,270,353,421,481,487,492,508,522,549,550,588,591,626,702,719,727,901,968 +0395_00022 20,58,94,115,151,153,166,294,366,508,626,719,727,948,984,994 +0395_00023 36,82,89,110,153,166,240,311,324,326,327,330,369,461,481,626,647,671,687,698,719,791,830,894,936,974,1008 +0395_00024 14,20,94,107,118,128,141,145,153,157,186,207,226,231,250,257,270,284,285,366,387,403,427,480,481,508,516,530,566,626,627,635,673,690,692,727,739,757,871,917,927,984,997,1006 +0395_00025 20,25,62,64,73,89,98,153,154,170,207,210,227,240,242,249,260,283,292,311,312,322,326,327,330,346,347,360,361,366,369,376,385,390,392,400,411,435,439,461,466,467,481,497,508,516,530,556,558,562,576,599,608,626,651,660,662,698,719,724,727,729,734,739,752,755,757,758,778,781,787,791,804,826,850,858,883,918,936,945,948,952,970,974,977,994,1007 +0395_00026 20,81,116,123,134,170,272,341,385,393,405,432,481,487,508,550,585,725,727,850,880,897,898,922,968 +0395_00027 15,20,89,94,348,405,477,508,509,626,660,677,727,766,825,930,932,936,964,968,1013 +0395_00028 134,154,245,308,317,405,422,479,508,509,512,517,582,662,743,755,787,834,866,948,968,984,1013 +0395_00029 20,94,508,626,705,719,727,762,948,982 +0395_00030 14,20,94,107,118,128,141,145,153,159,207,209,231,242,250,257,270,284,285,299,327,340,366,403,440,480,481,508,516,530,541,552,563,626,627,635,673,690,692,727,739,757,871,915,917,927,984 +0395_00031 19,44,54,56,57,65,79,89,121,124,134,139,153,163,165,172,192,256,269,300,302,319,347,364,369,374,405,412,422,436,461,464,481,486,492,508,524,525,555,558,566,580,588,600,625,626,629,638,678,680,690,692,719,728,755,763,783,785,791,887,919,936,954,959,960,968,974,975 +0395_00032 20,77,88,94,153,480,481,508,626,649,727 +0395_00033 20,52,94,107,141,153,207,236,254,406,454,465,481,508,544,626,727,802,868,948,994 +0395_00034 20,36,89,153,178,192,257,263,311,326,327,330,369,376,451,461,474,492,508,516,534,545,626,647,671,687,719,727,762,791,936,948,960,974 +0395_00035 20,94,107,205,207,390,508,626,727,802,909,948 +0395_00036 153,207,288,326,390,474,576,626,779 +0395_00037 19,20,24,31,34,46,54,56,57,65,80,86,89,94,100,124,134,139,144,153,159,163,167,171,172,192,204,207,258,262,269,270,298,300,313,317,319,335,347,349,353,360,363,364,366,373,374,384,390,405,422,428,434,436,458,461,464,467,475,480,481,486,492,493,504,508,516,524,525,529,530,532,533,535,548,554,555,556,558,566,580,588,595,599,600,603,623,625,626,629,642,678,690,692,705,714,719,720,727,728,751,755,763,766,767,770,783,789,791,814,831,837,870,887,889,900,913,914,915,917,919,929,936,948,954,959,960,963,968,974,975,977,997 +0395_00038 26,73,89,139,153,170,291,311,313,326,327,330,346,347,369,435,448,461,499,530,562,565,570,610,626,660,679,719,720,732,770,784,787,791,796,829,861,862,883,936,937,974,978 +0395_00039 15,42,89,122,134,139,153,199,228,245,311,326,330,405,452,460,461,465,481,508,523,524,560,596,615,626,632,657,716,765,776,782,791,833,836,850,887,920,928,930,936,952,964,968,974,1019 +0395_00040 20,39,94,107,134,153,196,207,312,390,480,508,511,531,626,727,807 +0395_00041 15,42,54,57,79,89,122,134,139,150,153,161,228,245,269,300,347,364,405,446,452,460,461,465,475,481,492,508,523,524,555,560,566,588,596,600,615,626,632,657,672,692,716,763,765,776,784,787,791,833,836,850,887,900,920,928,930,936,952,954,964,968,974,1019 +0395_00042 19,44,56,65,89,124,134,139,153,163,172,192,199,207,311,319,326,327,330,369,374,405,422,436,461,464,481,486,524,525,558,566,580,625,626,629,638,678,680,690,719,728,755,783,791,887,919,936,959,960,968,974,975 +0395_00043 15,64,67,89,120,122,129,132,134,139,153,163,168,199,245,309,311,319,326,330,337,386,405,422,461,481,486,506,508,524,530,582,609,615,626,631,632,662,669,671,782,783,791,792,823,836,850,860,868,887,889,920,930,936,964,968,974,1019 +0395_00044 20,24,32,54,57,89,130,134,139,153,163,165,167,169,193,236,245,256,263,269,277,300,302,311,326,327,330,346,347,364,369,374,376,391,412,434,435,452,461,466,474,475,492,494,506,508,516,524,536,545,555,558,565,569,600,611,626,638,641,657,662,680,692,719,727,762,763,766,773,785,787,791,806,810,900,905,915,919,936,948,952,954,960,968,974 +0395_00045 20,39,49,94,107,118,141,153,207,297,481,508,527,626,635,727,802,852,948,949 +0395_00046 13,20,62,94,134,153,175,207,225,231,254,282,283,312,390,399,431,436,480,508,511,556,626,662,727,755,778,779,781,826,948,994 +0395_00047 15,16,25,26,57,75,89,104,134,139,148,153,165,214,222,245,255,270,288,292,315,326,345,351,357,399,400,492,499,508,513,566,586,603,626,633,666,676,688,703,757,758,772,780,782,783,815,816,840,911,941,942,948,949,951,968,1022 +0395_00048 20,21,94,153,337,480,508,530,626,727,752 +0395_00049 20,94,177,234,315,469,508,516,551,626,727,829,850,948 +0395_00050 20,27,54,57,89,94,134,153,169,174,212,236,245,256,266,302,331,347,369,374,419,456,461,493,506,508,513,523,524,555,572,588,626,662,680,692,693,718,719,727,743,759,763,766,771,785,791,796,806,826,869,870,919,928,936,954,968,974 +0395_00051 20,34,54,57,89,134,139,153,163,219,256,266,302,319,321,341,342,347,369,374,384,405,412,422,432,461,481,508,524,555,567,578,588,626,638,652,665,680,692,693,711,719,727,743,763,783,785,791,796,842,887,919,936,954,968,974 +0395_00052 5,10,15,19,20,24,54,56,57,65,89,127,134,139,153,165,167,172,176,192,194,200,240,256,269,300,302,319,336,340,341,347,364,369,374,395,405,422,432,436,461,464,465,467,475,479,481,486,492,508,509,524,525,531,539,555,558,566,569,580,588,599,600,603,625,626,629,633,655,657,678,680,687,690,692,707,717,719,723,727,728,733,755,763,766,783,785,791,793,798,810,842,847,887,900,905,918,919,936,954,959,960,968,974,975 +0395_00053 20,50,62,64,74,94,101,111,128,137,141,145,153,154,178,186,207,229,230,231,242,257,270,281,283,295,312,315,343,362,372,390,396,409,447,449,478,479,480,481,508,514,516,530,536,571,585,588,595,626,635,660,692,697,704,727,729,741,752,778,787,826,842,850,864,871,884,914,915,917,927,940,948,953,972,976,980,983,994,1019 +0395_00054 54,57,67,77,89,132,134,137,139,153,163,168,244,245,256,266,302,317,319,347,369,374,405,412,422,436,461,479,486,508,524,544,555,582,588,614,626,631,638,662,680,692,693,699,704,719,720,743,763,783,785,787,791,796,797,831,836,866,919,936,954,963,968,974 +0395_00055 32,54,57,79,89,130,134,139,150,153,163,165,167,169,236,245,256,269,277,300,302,347,364,369,374,391,412,434,452,461,475,492,506,508,524,555,566,569,588,600,626,638,657,662,672,680,692,719,763,766,785,791,806,810,900,919,936,952,954,968,974 +0395_00056 19,20,24,34,46,54,56,57,65,80,86,89,124,134,139,144,153,159,163,167,172,192,204,207,262,269,270,298,300,313,319,332,335,347,349,353,360,363,364,366,374,384,390,405,422,428,434,436,458,461,464,467,475,481,486,492,493,508,516,524,525,529,530,532,533,535,548,554,555,556,558,566,569,580,588,595,599,600,603,623,625,626,629,678,690,692,705,719,720,727,728,751,755,762,763,766,783,789,791,831,839,870,887,889,900,914,915,917,919,929,936,943,947,948,954,959,960,963,968,974,975,977,997 +0395_00057 15,54,57,64,67,79,89,120,121,122,129,132,134,139,153,161,163,168,245,269,300,309,319,337,347,364,386,405,422,446,452,461,481,486,492,506,508,524,525,530,555,566,582,588,600,609,615,626,631,662,669,671,692,763,783,784,787,791,792,823,836,850,860,868,887,889,920,930,936,954,964,968,974,1019 +0395_00058 22,36,73,89,153,311,326,327,330,366,369,461,495,562,626,637,647,671,719,786,791,936,959,974 +0395_00059 20,44,62,94,134,153,175,207,222,231,254,312,390,476,480,508,511,626,711,727,779,948,994 +0395_00060 20,21,62,64,94,118,153,154,177,283,302,312,361,469,481,508,551,556,599,617,626,662,727,755,778,781,826,850,935,948,994 +0395_00061 32,54,57,79,89,121,130,134,139,153,163,165,167,169,236,245,256,269,277,300,302,347,364,369,374,391,412,434,452,461,492,506,508,524,525,555,566,569,588,600,626,638,657,662,680,692,719,763,766,785,791,806,810,919,936,952,954,968,974 +0395_00062 15,20,28,50,51,62,64,89,94,101,134,153,172,174,203,207,225,228,231,234,245,254,283,302,309,312,328,337,351,390,391,417,428,437,441,454,466,480,481,508,515,519,530,540,626,683,690,717,727,729,732,752,770,776,778,811,826,836,850,854,914,932,936,948,974,976,994 +0395_00063 2,20,54,57,63,77,89,153,198,242,266,286,318,339,347,366,369,377,408,461,464,481,492,508,516,555,571,588,594,626,649,692,693,710,719,727,743,763,785,791,796,936,954,974,1006 +0395_00064 15,26,35,44,58,60,77,86,89,103,136,138,146,153,161,165,173,175,185,207,222,231,236,243,244,276,285,292,318,326,327,332,343,347,382,401,425,453,455,480,492,495,499,508,515,576,605,609,618,626,655,686,690,724,726,746,758,762,769,772,778,795,802,806,818,836,866,883,917,922,933,936,941,948,951,957,964,971,983,1009,1012 +0395_00065 15,89,122,134,139,153,173,185,199,220,245,311,326,330,340,370,379,461,506,508,524,533,538,569,575,580,582,626,632,649,662,671,675,782,791,806,836,841,850,918,920,930,936,948,964,968,974,1019 +0395_00066 44,62,64,105,141,142,153,154,207,263,283,312,326,361,390,411,481,487,556,576,599,626,662,698,724,729,755,778,781,826,850,883,936,948,977,994 +0395_00067 20,62,124,138,140,153,171,207,272,283,306,338,347,358,370,387,423,434,497,508,511,526,530,536,556,575,627,640,662,700,727,748,755,778,781,826,827,833,888,916,918,919,948,994 diff --git a/processed_data/0395/0395_fingerprints_ecfp6_isomeric_success.tsv b/processed_data/0395/0395_fingerprints_ecfp6_isomeric_success.tsv new file mode 100644 index 000000000..2472a1ca5 --- /dev/null +++ b/processed_data/0395/0395_fingerprints_ecfp6_isomeric_success.tsv @@ -0,0 +1,68 @@ +id bits.on +0395_00001 20,56,66,94,107,134,153,207,341,350,370,480,481,508,511,516,564,626,655,672,727,739,926,981,986 +0395_00002 20,93,94,107,141,153,202,207,217,231,259,261,341,463,481,508,545,626,642,659,698,704,727,756,771,776,778,789,833,915 +0395_00003 20,77,94,107,141,153,207,217,225,231,409,424,436,458,481,508,545,626,727,771,776,778,789,913,929 +0395_00004 15,57,79,89,127,128,134,139,150,153,167,169,173,236,245,269,277,283,300,314,347,364,413,434,440,442,452,461,475,492,506,508,524,555,566,569,588,600,620,626,657,662,672,687,692,763,764,766,791,806,814,824,860,900,932,936,952,954,964,968,974,980 +0395_00005 19,20,65,88,94,107,117,127,134,141,153,195,207,387,395,405,479,481,508,562,626,662,727,776,787,789,866,968,989,1022 +0395_00006 15,50,57,64,67,70,79,89,120,127,128,129,131,132,134,139,150,153,163,168,173,245,269,283,300,309,314,319,337,347,364,405,413,422,442,461,475,481,486,492,506,508,524,555,566,582,588,600,615,626,631,662,669,672,687,692,763,783,791,792,814,824,853,860,868,887,889,900,932,936,954,964,968,974,980 +0395_00007 16,20,35,57,58,153,158,182,201,266,326,347,358,508,588,626,692,727,763,801,898,954 +0395_00008 20,94,105,107,113,141,153,207,210,217,231,246,341,440,481,508,530,583,626,727,776,789,940 +0395_00009 20,94,134,153,207,390,480,508,511,626,721,727,802,807,948,984 +0395_00010 20,57,77,94,107,141,153,207,266,292,347,396,438,481,508,588,626,692,715,727,757,763,776,789,861,954 +0395_00011 20,23,25,26,57,76,89,90,109,134,139,153,159,173,177,197,212,266,278,319,341,345,346,347,351,384,387,401,405,422,432,442,447,461,481,505,508,516,524,555,578,588,626,652,677,692,714,719,727,743,763,783,811,820,850,857,874,936,954,968,974,980,997,999,1011 +0395_00012 4,20,94,107,116,134,141,153,207,480,481,508,511,626,727,743,776,789 +0395_00013 20,37,57,75,114,153,207,236,266,274,278,291,292,325,326,347,383,390,507,508,538,588,620,626,665,692,701,727,757,758,763,898,954 +0395_00014 22,57,76,89,109,153,173,177,187,235,266,279,347,351,442,461,508,555,562,588,626,647,658,692,719,743,763,864,936,954,974,982,986 +0395_00015 20,35,43,57,76,89,94,109,153,173,177,187,263,266,295,347,349,351,442,461,474,492,508,516,555,588,594,626,647,687,692,719,727,743,762,763,790,822,936,948,954,960,974,982 +0395_00016 4,20,57,94,107,124,134,169,201,207,226,347,350,353,390,444,478,479,508,515,549,550,554,619,626,640,647,666,705,727,743,778,814,858,948,968,978 +0395_00017 15,20,32,79,89,94,199,233,237,411,438,508,626,662,677,727,772,924 +0395_00018 21,22,77,118,153,346,360,361,424,436,480,481,516,527,700,778,800,869,880,913 +0395_00019 43,207,278,390,426,508,626,684,802,850,948 +0395_00020 49,64,153,188,207,231,278,325,368,508,802,850,910,943,948,992 +0395_00021 20,25,62,94,96,113,134,145,153,270,353,421,481,487,492,508,522,549,550,588,591,626,702,719,727,901,968 +0395_00022 20,58,94,115,151,153,166,294,366,508,626,719,727,948,984,994 +0395_00023 72,85,89,153,166,187,311,326,351,442,461,481,553,626,647,687,719,743,746,757,830,839,893,917,936,967,974 +0395_00024 20,56,94,105,107,128,129,141,153,186,207,217,231,257,270,357,365,366,387,480,481,508,516,530,583,626,674,692,706,727,739,757,776,789,812,829,834,871,917,927,947,952,1006 +0395_00025 7,20,25,60,62,64,85,87,89,91,140,153,154,200,207,210,229,249,260,282,283,292,293,300,311,312,321,322,326,347,360,361,366,376,390,400,410,411,442,461,462,467,471,481,484,493,497,508,516,530,556,558,562,599,626,662,698,719,724,727,729,734,739,743,755,757,758,760,778,781,789,826,835,850,861,870,884,888,916,918,936,945,948,958,970,974,977,994,1007 +0395_00026 20,81,116,123,134,170,272,341,385,393,405,432,481,487,508,550,585,725,727,850,880,897,898,922,968 +0395_00027 15,20,89,94,101,268,344,348,385,405,508,626,660,677,686,711,727,765,767,936,964,968 +0395_00028 134,154,245,308,317,405,422,479,508,509,512,517,582,662,743,755,787,834,866,948,968,984,1013 +0395_00029 20,94,508,626,705,719,727,762,948,982 +0395_00030 14,20,94,107,118,128,141,145,153,159,207,209,231,242,250,257,270,284,285,299,327,340,366,403,440,480,481,508,516,530,541,552,563,626,627,635,673,690,692,727,739,757,871,915,917,927,984 +0395_00031 19,56,57,65,79,89,121,134,139,153,155,159,172,173,177,197,212,257,269,300,319,347,351,364,387,401,405,422,436,442,461,481,486,492,508,524,525,555,558,566,580,588,625,626,629,653,678,690,692,719,728,755,763,783,860,874,887,935,936,954,960,968,974,975,980,990,997 +0395_00032 20,77,88,94,153,480,481,508,626,649,727 +0395_00033 20,84,94,107,141,145,153,207,228,242,254,294,365,481,508,598,626,727,802,948,994 +0395_00034 20,35,43,85,89,94,153,187,263,311,326,349,351,442,461,474,492,508,516,626,643,647,687,719,727,743,757,762,790,822,936,948,960,974 +0395_00035 20,94,107,124,207,390,508,588,626,727,802,948 +0395_00036 153,207,288,326,390,474,576,626,779 +0395_00037 19,20,24,31,34,56,57,65,80,86,89,94,100,134,139,144,153,155,159,167,171,172,173,204,207,212,258,269,270,275,287,298,300,313,317,319,335,347,349,360,363,364,366,369,373,384,387,390,401,405,415,422,423,436,442,461,467,475,480,481,486,492,499,502,504,508,516,524,525,530,535,548,554,555,558,566,580,588,599,603,625,626,629,642,653,660,678,688,690,692,714,719,727,728,749,751,755,761,763,767,770,783,814,831,837,860,887,888,889,891,900,912,913,914,915,917,925,929,936,948,954,960,963,968,974,975,977,980,990 +0395_00038 1,26,39,60,85,87,89,94,139,153,162,174,183,270,287,311,313,326,347,351,385,402,410,442,461,464,486,496,499,523,551,557,562,626,689,719,743,753,829,868,936,974,1015 +0395_00039 15,31,35,85,89,127,134,139,153,245,283,311,314,326,346,405,413,430,442,452,460,461,465,481,508,523,524,560,596,615,626,657,716,742,765,814,824,833,887,894,924,928,936,952,964,968,974,980 +0395_00040 20,39,94,107,134,153,196,207,312,390,480,508,511,531,626,727,807 +0395_00041 15,35,57,79,89,127,128,134,139,150,153,173,245,269,283,300,314,346,347,364,405,413,442,452,460,461,465,475,481,492,508,523,524,555,560,566,588,596,600,615,626,657,672,687,692,716,763,765,791,814,824,833,860,887,894,900,924,928,932,936,952,954,964,968,974,980 +0395_00042 19,56,65,85,89,134,139,153,155,159,172,197,212,311,319,326,351,387,390,401,405,422,436,442,461,481,486,524,525,558,566,580,625,626,629,653,678,690,710,719,728,743,755,783,887,935,936,960,968,974,975,990 +0395_00043 15,31,50,64,67,70,85,89,120,127,129,131,132,134,139,153,163,168,245,283,309,311,314,319,326,337,405,413,422,430,442,461,481,486,506,508,524,582,615,626,631,662,669,742,783,791,792,814,824,853,860,868,887,889,936,964,968,974,980 +0395_00044 20,24,57,66,85,87,89,107,112,134,139,153,159,167,169,173,177,197,212,227,236,245,257,263,269,277,285,300,311,312,326,334,347,351,361,364,374,387,401,402,410,434,442,452,461,474,475,492,506,507,508,516,524,555,565,569,626,630,643,657,662,692,703,719,727,743,762,763,766,790,806,860,874,900,915,925,936,948,952,954,960,964,968,974,980,997 +0395_00045 20,39,49,94,107,141,153,171,207,266,481,508,527,545,626,727,776,789,802,948 +0395_00046 13,20,62,94,134,153,159,207,225,231,254,282,283,390,399,465,480,505,508,511,556,626,662,727,755,778,779,781,826,847,948,994 +0395_00047 15,25,26,85,89,96,109,134,139,148,153,170,222,235,245,254,255,272,280,284,297,302,315,326,335,343,348,351,357,368,399,400,472,477,499,508,513,566,586,590,595,601,603,626,685,687,703,772,780,787,801,841,929,948,967,968,969,1022 +0395_00048 20,21,94,153,337,480,508,530,626,727,752 +0395_00049 20,94,177,234,315,469,508,516,551,626,727,829,850,948 +0395_00050 20,57,76,89,94,109,134,153,159,169,173,174,177,212,236,245,266,347,351,387,419,442,456,461,506,508,513,524,555,572,585,588,609,626,652,662,692,718,719,727,743,763,766,771,806,840,854,919,928,936,954,968,974,980,988,997,1018 +0395_00051 20,34,57,76,89,109,134,139,153,159,173,177,197,212,266,319,321,341,342,347,351,384,387,401,405,422,432,442,461,481,508,524,555,578,588,626,652,678,692,719,727,740,743,746,763,783,842,874,887,936,954,968,974,975,980,987,997 +0395_00052 15,19,20,24,34,56,57,65,89,104,126,134,139,153,159,167,168,172,173,177,194,212,240,257,269,300,316,319,340,341,347,351,359,364,382,387,405,422,432,436,442,460,461,465,467,475,479,481,486,492,508,509,524,525,555,558,566,569,580,588,599,603,625,626,629,633,653,655,657,678,680,687,690,692,706,707,719,723,727,728,733,755,757,763,764,783,793,808,838,842,847,860,861,887,900,936,954,960,966,968,974,975,980,990,997 +0395_00053 2,20,50,62,64,71,94,101,128,137,141,145,153,154,175,178,186,207,230,231,242,253,257,270,281,283,295,312,372,390,396,435,447,449,478,480,481,508,514,516,521,530,536,557,571,585,588,626,635,660,692,717,727,729,741,746,750,752,775,778,782,787,826,850,864,871,872,884,915,917,927,940,948,953,960,976,980,994,1019,1021 +0395_00054 57,67,76,77,89,109,132,134,137,139,145,153,159,168,173,177,197,209,212,245,266,304,315,317,319,347,351,387,401,405,422,436,442,461,479,486,508,524,544,555,582,588,614,626,631,662,692,699,704,719,743,763,783,787,804,836,866,874,936,954,968,974,980,997 +0395_00055 57,79,89,134,139,150,153,159,167,169,173,177,197,212,227,236,245,257,269,277,285,300,347,351,361,364,387,401,434,442,452,461,475,492,506,508,524,555,566,569,588,600,626,630,657,662,672,692,719,763,766,791,806,860,874,900,936,952,954,968,974,980,997 +0395_00056 19,20,24,34,56,57,65,80,86,89,134,139,144,153,155,159,167,172,173,204,207,212,269,270,275,287,298,300,313,319,332,335,347,349,360,363,364,366,369,384,387,390,401,405,415,422,423,436,442,461,467,475,481,486,492,499,502,508,516,524,525,530,535,548,554,555,558,566,569,580,588,599,603,625,626,629,653,660,678,688,690,692,719,727,728,749,751,755,761,762,763,783,831,839,860,887,888,889,891,900,912,914,915,917,925,929,936,943,947,948,954,960,963,968,974,975,977,980,990 +0395_00057 15,50,57,64,67,70,79,89,120,121,127,128,129,131,132,134,139,153,163,168,173,245,269,283,300,309,314,319,337,347,364,405,413,422,442,461,475,481,486,492,506,508,524,525,555,566,582,588,615,626,631,662,669,687,692,763,783,791,792,814,824,853,860,868,887,889,932,936,954,964,968,974,980 +0395_00058 22,85,89,153,187,266,268,311,326,351,442,461,562,626,647,658,689,719,743,757,864,936,974,986 +0395_00059 20,62,94,134,153,207,222,231,254,390,465,476,480,505,508,511,626,716,727,779,948,963,994 +0395_00060 20,21,62,64,94,118,153,154,177,283,302,312,361,469,481,508,551,556,599,617,626,662,727,755,778,781,826,850,935,948,994 +0395_00061 57,79,89,121,134,139,153,159,167,169,173,177,197,212,227,236,245,257,269,277,285,300,347,351,361,364,387,401,434,442,452,461,492,506,508,524,525,555,566,569,588,626,630,657,662,692,719,763,766,806,860,874,936,952,954,968,974,980,997 +0395_00062 15,19,20,39,50,51,62,64,89,93,94,101,124,134,153,163,172,184,203,207,222,225,231,245,254,279,283,293,302,309,312,390,391,441,453,466,480,481,504,508,515,530,540,552,583,626,688,706,717,723,727,729,752,759,773,778,826,832,845,850,853,936,938,948,969,976,994,1019 +0395_00063 20,57,63,76,77,89,109,153,173,177,216,266,347,351,366,442,461,463,481,486,492,508,516,555,563,571,588,626,649,654,692,719,727,728,743,763,772,845,868,931,936,954,974,1005 +0395_00064 15,21,26,35,39,60,86,89,103,114,120,130,136,138,146,153,165,175,185,207,222,231,236,239,243,285,290,292,316,318,326,327,328,343,347,391,401,425,437,447,455,492,495,499,508,515,525,542,544,576,594,602,609,618,626,637,668,684,690,724,726,742,745,758,772,778,795,802,806,818,845,866,883,917,924,936,948,951,964,971,1009,1012 +0395_00065 15,31,85,89,127,134,139,153,185,220,245,283,301,303,311,314,326,340,379,413,430,442,461,477,506,508,524,533,569,575,582,626,638,649,662,671,675,742,806,814,824,874,918,936,948,964,968,974,980 +0395_00066 48,62,64,141,151,153,154,207,283,287,312,326,361,390,399,411,481,556,558,576,599,626,650,662,673,674,724,729,755,778,781,826,850,948,955,986,994 +0395_00067 20,62,124,128,138,140,153,171,207,224,272,283,306,319,347,358,370,387,434,437,497,508,511,526,530,556,575,627,640,662,700,727,733,748,755,778,781,826,827,833,918,919,948,994 diff --git a/processed_data/0395/0395_fingerprints_maccs_canonical_success.tsv b/processed_data/0395/0395_fingerprints_maccs_canonical_success.tsv new file mode 100644 index 000000000..bb514c49c --- /dev/null +++ b/processed_data/0395/0395_fingerprints_maccs_canonical_success.tsv @@ -0,0 +1,68 @@ +id bits.on +0395_00001 37,43,53,54,77,84,90,91,95,97,104,106,110,111,117,123,131,132,136,139,140,142,146,151,154,155,156,157,158,159,161,164 +0395_00002 25,43,54,77,78,84,90,91,95,100,104,106,111,118,119,123,131,139,142,147,151,153,154,155,156,157,158,159,161,164 +0395_00003 54,82,84,90,91,95,100,104,111,118,123,129,131,139,142,147,151,153,154,155,156,157,158,159,161,164 +0395_00004 29,37,43,48,53,57,62,65,69,72,75,77,80,83,85,89,90,91,92,96,97,98,102,104,106,109,110,111,112,113,117,120,121,122,124,126,127,128,129,130,131,132,133,136,137,139,140,142,143,144,146,148,150,151,152,153,154,155,156,157,158,159,161,162,163,164,165 +0395_00005 53,54,65,77,79,80,83,84,90,95,96,104,111,120,121,123,131,137,139,142,151,154,155,156,157,158,159,161,162,164,165 +0395_00006 25,29,38,43,48,53,57,62,65,69,72,75,77,79,80,83,84,85,89,90,92,95,96,97,98,102,104,105,106,109,110,111,112,113,117,120,121,122,124,126,127,128,129,130,131,132,133,135,136,137,139,140,142,143,146,148,150,151,152,153,154,155,156,157,158,159,161,162,163,164,165 +0395_00007 29,43,48,69,72,82,89,90,102,106,109,112,124,126,130,131,132,136,138,139,140,146,148,152,153,154,155,157,159,164 +0395_00008 54,84,90,91,92,95,104,110,111,117,123,131,132,136,139,142,146,147,151,154,155,156,157,158,159,161,164 +0395_00009 53,89,104,115,123,131,132,139,146,152,154,155,157,159,160,164 +0395_00010 29,43,48,54,69,84,89,90,95,102,104,106,109,111,112,123,124,126,130,131,136,139,140,146,148,151,153,154,155,156,157,158,159,161,164 +0395_00011 29,38,43,48,53,54,57,62,65,69,72,75,77,79,80,83,84,85,89,90,91,92,95,96,97,102,106,109,110,112,117,120,121,122,124,126,127,130,131,132,133,135,136,137,139,140,142,143,144,146,148,150,151,152,153,154,155,156,157,158,159,161,162,164,165 +0395_00012 53,54,84,90,95,97,104,111,123,131,132,136,139,140,146,151,154,155,156,157,158,159,161,164 +0395_00013 29,43,48,53,54,69,72,82,89,90,91,102,104,106,109,112,124,126,130,131,132,136,138,139,140,146,148,152,153,154,155,157,159,164 +0395_00014 29,43,48,53,54,57,69,72,89,90,91,98,102,106,109,112,123,124,126,127,130,131,132,137,139,140,143,146,148,150,152,153,155,157,159,163,164,165 +0395_00015 29,43,48,53,54,57,69,72,89,90,91,92,95,97,98,102,106,109,110,112,117,123,124,126,127,130,131,132,133,136,137,139,140,143,146,148,150,151,152,153,154,155,156,157,158,159,160,161,163,164,165 +0395_00016 54,72,93,113,123,126,127,131,139,140,143,144,146,150,152,154,157,159,160,162,163,164,165 +0395_00017 54,82,83,90,91,95,96,100,104,111,118,121,123,131,137,139,147,151,153,154,156,157,158,159,161,164,165 +0395_00018 53,80,82,84,86,90,91,100,104,111,118,128,129,131,138,142,147,151,153,155,158,161 +0395_00019 72,139,152,154,157,159,160,164 +0395_00020 74,115,116,132,147,149,154,155,160,164 +0395_00021 72,90,123,132,136,139,146,152,154,155,157,159,162,163,164,165 +0395_00022 34,50,76,90,99,114,123,139,154,155,157,159,160,164 +0395_00023 53,54,57,72,82,84,89,90,91,95,97,98,109,123,127,131,132,133,137,139,140,143,146,150,151,152,153,155,156,157,158,159,161,163,164,165 +0395_00024 53,54,79,82,84,88,90,91,92,95,100,104,110,111,117,123,128,131,132,136,138,139,140,142,146,147,151,153,154,155,156,157,158,159,161,164 +0395_00025 53,54,57,72,82,89,90,91,92,95,98,99,104,108,109,110,111,114,115,116,117,118,120,123,126,127,128,129,131,132,137,138,139,140,143,145,146,147,149,150,151,152,153,154,155,156,157,158,159,160,161,163,164,165 +0395_00026 65,80,84,92,97,98,110,117,121,137,142,151,154,156,158,161,162,163,164,165 +0395_00027 78,83,90,95,96,97,104,111,119,121,123,127,131,132,137,139,143,146,152,154,156,157,158,159,161,164,165 +0395_00028 38,54,65,77,79,80,83,92,95,96,97,98,105,110,113,117,120,121,127,131,137,142,143,151,154,156,161,162,163,164,165 +0395_00029 72,123,136,139,146,152,154,157,159,160,164 +0395_00030 14,54,67,79,82,84,88,90,91,92,95,100,104,110,111,117,118,123,124,128,129,131,132,136,138,139,140,142,146,147,151,153,154,155,156,157,158,159,161,164 +0395_00031 29,38,43,48,53,54,57,62,65,69,72,75,77,79,80,83,84,85,89,90,91,92,95,96,97,98,102,105,106,109,110,112,117,120,121,122,124,126,127,130,131,132,133,135,136,137,139,140,142,143,146,148,150,151,152,153,155,156,157,158,159,161,162,163,164,165 +0395_00032 54,82,84,95,100,104,123,131,132,139,151,153,154,155,157,158,159,161,164 +0395_00033 54,84,90,91,95,114,115,123,131,139,149,151,154,155,156,157,158,159,160,161,164 +0395_00034 53,54,57,72,82,89,90,91,92,95,97,98,109,110,117,123,127,131,132,133,137,139,140,143,146,150,151,152,153,154,155,156,157,158,159,160,161,163,164,165 +0395_00035 54,72,123,131,139,146,152,154,157,159,160,164 +0395_00036 53,54,72,82,89,90,104,109,131,132,138,139,146,152,153,155,157,159,164 +0395_00037 29,38,43,48,53,54,57,62,65,66,69,72,74,75,77,79,80,81,82,83,84,85,88,89,90,91,92,95,96,97,98,100,102,104,105,106,109,110,111,112,115,117,118,120,121,122,123,124,126,127,128,129,130,131,132,133,135,136,137,138,139,140,141,142,143,146,147,148,149,150,151,152,153,154,155,156,157,158,159,160,161,162,163,164,165 +0395_00038 53,54,57,72,82,83,89,90,91,96,98,109,112,120,123,126,127,128,131,132,137,138,139,140,143,146,150,152,153,155,157,159,163,164,165 +0395_00039 37,38,53,57,62,65,72,75,77,80,82,83,84,85,89,90,91,92,96,97,98,104,106,109,110,111,113,117,120,121,122,127,128,129,131,132,133,135,137,139,140,142,143,144,146,148,150,151,152,153,154,155,156,157,158,159,161,162,163,164,165 +0395_00040 53,54,72,89,90,104,123,131,132,136,139,140,146,152,154,155,157,159,164 +0395_00041 29,37,38,43,48,53,57,62,65,69,72,75,77,80,83,84,85,89,90,92,96,97,98,102,104,106,109,110,111,112,113,117,120,121,122,124,126,127,128,129,130,131,132,133,135,136,137,139,140,142,143,144,146,148,150,151,152,153,154,155,156,157,158,159,161,162,163,164,165 +0395_00042 38,53,54,57,62,65,72,75,77,79,80,82,83,84,85,89,90,91,92,95,96,97,98,105,109,110,117,120,121,122,127,131,132,133,135,137,139,140,142,143,146,148,150,151,152,153,155,156,157,158,159,161,162,163,164,165 +0395_00043 25,38,43,53,57,62,65,72,75,77,79,80,82,83,84,85,89,90,91,92,95,96,97,98,104,105,106,109,110,111,113,117,120,121,122,127,128,129,131,132,133,135,137,139,140,142,143,146,148,150,151,152,153,154,155,156,157,158,159,161,162,163,164,165 +0395_00044 29,37,48,53,54,57,62,65,69,72,75,77,80,82,83,85,89,90,91,92,95,96,97,98,102,106,109,110,112,113,117,120,121,122,123,124,126,127,130,131,132,133,136,137,138,139,140,142,143,144,145,146,148,150,151,152,153,154,155,156,157,158,159,160,161,162,163,164,165 +0395_00045 54,74,84,90,95,104,111,115,123,131,139,149,151,154,155,156,157,158,159,160,161,164 +0395_00046 53,89,90,91,104,108,114,115,116,118,123,128,129,131,132,139,146,147,152,154,155,157,159,160,164 +0395_00047 26,50,66,76,82,90,91,96,99,105,108,109,112,115,116,118,127,128,129,132,136,139,143,145,146,147,150,152,153,154,155,157,159,160,163,164,165 +0395_00048 90,104,123,131,132,136,139,140,146,147,154,155,157,159,164 +0395_00049 99,123,139,154,157,159,160,164 +0395_00050 29,37,43,48,54,57,62,65,69,72,75,77,80,83,85,89,90,91,92,95,96,97,98,102,106,109,110,112,113,117,120,121,122,123,124,126,127,130,131,132,133,136,137,139,140,142,143,144,146,148,150,151,152,153,154,155,156,157,158,159,161,162,163,164,165 +0395_00051 29,38,43,48,53,54,57,62,65,69,72,75,77,79,80,83,84,85,89,90,91,92,95,96,97,102,106,109,110,112,117,120,121,122,124,126,127,130,131,132,133,135,136,137,139,140,142,143,144,146,148,150,151,152,153,154,155,156,157,158,159,161,162,164,165 +0395_00052 29,38,43,45,48,50,53,54,57,62,65,69,72,75,76,77,79,80,83,84,85,89,90,91,92,95,96,97,98,99,102,105,106,109,110,112,117,120,121,122,124,126,127,130,131,132,133,135,136,137,138,139,140,142,143,145,146,148,150,151,152,153,154,155,156,157,158,159,161,162,163,164,165 +0395_00053 54,79,81,82,84,88,90,91,92,95,99,100,104,108,110,111,114,115,116,117,118,123,128,129,131,132,136,138,139,140,142,146,147,151,152,153,154,155,156,157,158,159,160,161,164 +0395_00054 29,38,43,48,54,57,62,65,69,72,75,77,79,80,83,85,89,90,91,92,95,96,97,98,102,105,106,109,110,112,113,117,120,121,122,124,126,127,130,131,132,133,136,137,139,140,142,143,146,148,150,151,152,153,154,155,156,157,158,159,161,162,163,164,165 +0395_00055 29,37,43,48,53,54,57,62,65,69,72,75,77,80,83,85,89,90,91,92,95,96,97,98,102,106,109,110,112,113,117,120,121,122,124,126,127,130,131,132,133,136,137,139,140,142,143,144,146,148,150,151,152,153,154,155,156,157,158,159,161,162,163,164,165 +0395_00056 29,38,43,48,53,54,57,62,65,66,69,72,74,75,77,79,80,81,82,83,84,85,88,89,90,91,92,95,96,97,98,100,102,104,105,106,108,109,110,111,112,115,116,117,118,120,121,122,124,126,127,128,129,130,131,132,133,135,136,137,138,139,140,141,142,143,146,147,148,149,150,151,152,153,154,155,156,157,158,159,160,161,162,163,164,165 +0395_00057 25,29,38,43,48,53,57,62,65,69,72,75,77,79,80,83,84,85,89,90,92,95,96,97,98,102,104,105,106,109,110,111,112,113,117,120,121,122,124,126,127,128,129,130,131,132,133,135,136,137,139,140,142,143,146,148,150,151,152,153,154,155,156,157,158,159,161,162,163,164,165 +0395_00058 53,54,57,72,82,89,90,91,98,109,123,127,131,132,137,139,140,143,146,150,152,153,155,157,159,163,164,165 +0395_00059 53,89,90,91,104,108,114,115,123,129,131,132,139,146,147,152,154,155,157,159,160,164 +0395_00060 91,99,108,114,115,116,118,123,128,129,139,147,154,155,157,159,160,164 +0395_00061 29,37,43,48,53,54,57,62,65,69,72,75,77,80,83,85,89,90,91,92,95,96,97,98,102,106,109,110,112,113,117,120,121,122,124,126,127,130,131,132,133,136,137,139,140,142,143,144,146,148,150,151,152,153,154,155,156,157,158,159,161,162,163,164,165 +0395_00062 89,90,91,96,99,104,108,114,115,116,118,123,127,128,129,131,132,136,139,140,143,146,147,150,152,154,155,157,159,160,164,165 +0395_00063 29,43,48,53,54,57,69,72,79,82,83,84,89,90,91,92,95,96,97,100,102,104,106,109,110,111,112,117,124,126,127,130,131,132,133,136,137,138,139,140,142,143,146,148,150,151,152,153,154,155,156,157,158,159,161,164,165 +0395_00064 39,40,48,55,58,60,61,66,67,69,73,82,88,89,90,91,96,102,104,105,106,108,109,112,115,116,118,124,126,127,128,129,130,131,132,136,138,139,140,141,143,145,146,147,148,149,150,152,153,155,157,159,160,163,164,165 +0395_00065 37,53,57,62,65,72,75,77,80,82,83,85,89,90,91,92,96,97,98,104,106,109,110,111,113,117,120,121,122,127,128,129,131,132,133,136,137,139,140,142,143,144,146,148,150,151,152,153,154,155,156,157,158,159,160,161,162,163,164,165 +0395_00066 53,54,82,84,89,90,91,95,99,104,108,109,111,114,115,116,118,128,129,131,139,147,151,152,153,155,156,157,158,159,160,161,164 +0395_00067 30,49,74,85,86,89,93,95,100,108,112,114,115,116,118,122,123,126,128,129,132,136,140,141,146,147,148,149,152,153,154,155,157,158,159,160,161,164 diff --git a/processed_data/0395/0395_fingerprints_maccs_isomeric_success.tsv b/processed_data/0395/0395_fingerprints_maccs_isomeric_success.tsv new file mode 100644 index 000000000..bb514c49c --- /dev/null +++ b/processed_data/0395/0395_fingerprints_maccs_isomeric_success.tsv @@ -0,0 +1,68 @@ +id bits.on +0395_00001 37,43,53,54,77,84,90,91,95,97,104,106,110,111,117,123,131,132,136,139,140,142,146,151,154,155,156,157,158,159,161,164 +0395_00002 25,43,54,77,78,84,90,91,95,100,104,106,111,118,119,123,131,139,142,147,151,153,154,155,156,157,158,159,161,164 +0395_00003 54,82,84,90,91,95,100,104,111,118,123,129,131,139,142,147,151,153,154,155,156,157,158,159,161,164 +0395_00004 29,37,43,48,53,57,62,65,69,72,75,77,80,83,85,89,90,91,92,96,97,98,102,104,106,109,110,111,112,113,117,120,121,122,124,126,127,128,129,130,131,132,133,136,137,139,140,142,143,144,146,148,150,151,152,153,154,155,156,157,158,159,161,162,163,164,165 +0395_00005 53,54,65,77,79,80,83,84,90,95,96,104,111,120,121,123,131,137,139,142,151,154,155,156,157,158,159,161,162,164,165 +0395_00006 25,29,38,43,48,53,57,62,65,69,72,75,77,79,80,83,84,85,89,90,92,95,96,97,98,102,104,105,106,109,110,111,112,113,117,120,121,122,124,126,127,128,129,130,131,132,133,135,136,137,139,140,142,143,146,148,150,151,152,153,154,155,156,157,158,159,161,162,163,164,165 +0395_00007 29,43,48,69,72,82,89,90,102,106,109,112,124,126,130,131,132,136,138,139,140,146,148,152,153,154,155,157,159,164 +0395_00008 54,84,90,91,92,95,104,110,111,117,123,131,132,136,139,142,146,147,151,154,155,156,157,158,159,161,164 +0395_00009 53,89,104,115,123,131,132,139,146,152,154,155,157,159,160,164 +0395_00010 29,43,48,54,69,84,89,90,95,102,104,106,109,111,112,123,124,126,130,131,136,139,140,146,148,151,153,154,155,156,157,158,159,161,164 +0395_00011 29,38,43,48,53,54,57,62,65,69,72,75,77,79,80,83,84,85,89,90,91,92,95,96,97,102,106,109,110,112,117,120,121,122,124,126,127,130,131,132,133,135,136,137,139,140,142,143,144,146,148,150,151,152,153,154,155,156,157,158,159,161,162,164,165 +0395_00012 53,54,84,90,95,97,104,111,123,131,132,136,139,140,146,151,154,155,156,157,158,159,161,164 +0395_00013 29,43,48,53,54,69,72,82,89,90,91,102,104,106,109,112,124,126,130,131,132,136,138,139,140,146,148,152,153,154,155,157,159,164 +0395_00014 29,43,48,53,54,57,69,72,89,90,91,98,102,106,109,112,123,124,126,127,130,131,132,137,139,140,143,146,148,150,152,153,155,157,159,163,164,165 +0395_00015 29,43,48,53,54,57,69,72,89,90,91,92,95,97,98,102,106,109,110,112,117,123,124,126,127,130,131,132,133,136,137,139,140,143,146,148,150,151,152,153,154,155,156,157,158,159,160,161,163,164,165 +0395_00016 54,72,93,113,123,126,127,131,139,140,143,144,146,150,152,154,157,159,160,162,163,164,165 +0395_00017 54,82,83,90,91,95,96,100,104,111,118,121,123,131,137,139,147,151,153,154,156,157,158,159,161,164,165 +0395_00018 53,80,82,84,86,90,91,100,104,111,118,128,129,131,138,142,147,151,153,155,158,161 +0395_00019 72,139,152,154,157,159,160,164 +0395_00020 74,115,116,132,147,149,154,155,160,164 +0395_00021 72,90,123,132,136,139,146,152,154,155,157,159,162,163,164,165 +0395_00022 34,50,76,90,99,114,123,139,154,155,157,159,160,164 +0395_00023 53,54,57,72,82,84,89,90,91,95,97,98,109,123,127,131,132,133,137,139,140,143,146,150,151,152,153,155,156,157,158,159,161,163,164,165 +0395_00024 53,54,79,82,84,88,90,91,92,95,100,104,110,111,117,123,128,131,132,136,138,139,140,142,146,147,151,153,154,155,156,157,158,159,161,164 +0395_00025 53,54,57,72,82,89,90,91,92,95,98,99,104,108,109,110,111,114,115,116,117,118,120,123,126,127,128,129,131,132,137,138,139,140,143,145,146,147,149,150,151,152,153,154,155,156,157,158,159,160,161,163,164,165 +0395_00026 65,80,84,92,97,98,110,117,121,137,142,151,154,156,158,161,162,163,164,165 +0395_00027 78,83,90,95,96,97,104,111,119,121,123,127,131,132,137,139,143,146,152,154,156,157,158,159,161,164,165 +0395_00028 38,54,65,77,79,80,83,92,95,96,97,98,105,110,113,117,120,121,127,131,137,142,143,151,154,156,161,162,163,164,165 +0395_00029 72,123,136,139,146,152,154,157,159,160,164 +0395_00030 14,54,67,79,82,84,88,90,91,92,95,100,104,110,111,117,118,123,124,128,129,131,132,136,138,139,140,142,146,147,151,153,154,155,156,157,158,159,161,164 +0395_00031 29,38,43,48,53,54,57,62,65,69,72,75,77,79,80,83,84,85,89,90,91,92,95,96,97,98,102,105,106,109,110,112,117,120,121,122,124,126,127,130,131,132,133,135,136,137,139,140,142,143,146,148,150,151,152,153,155,156,157,158,159,161,162,163,164,165 +0395_00032 54,82,84,95,100,104,123,131,132,139,151,153,154,155,157,158,159,161,164 +0395_00033 54,84,90,91,95,114,115,123,131,139,149,151,154,155,156,157,158,159,160,161,164 +0395_00034 53,54,57,72,82,89,90,91,92,95,97,98,109,110,117,123,127,131,132,133,137,139,140,143,146,150,151,152,153,154,155,156,157,158,159,160,161,163,164,165 +0395_00035 54,72,123,131,139,146,152,154,157,159,160,164 +0395_00036 53,54,72,82,89,90,104,109,131,132,138,139,146,152,153,155,157,159,164 +0395_00037 29,38,43,48,53,54,57,62,65,66,69,72,74,75,77,79,80,81,82,83,84,85,88,89,90,91,92,95,96,97,98,100,102,104,105,106,109,110,111,112,115,117,118,120,121,122,123,124,126,127,128,129,130,131,132,133,135,136,137,138,139,140,141,142,143,146,147,148,149,150,151,152,153,154,155,156,157,158,159,160,161,162,163,164,165 +0395_00038 53,54,57,72,82,83,89,90,91,96,98,109,112,120,123,126,127,128,131,132,137,138,139,140,143,146,150,152,153,155,157,159,163,164,165 +0395_00039 37,38,53,57,62,65,72,75,77,80,82,83,84,85,89,90,91,92,96,97,98,104,106,109,110,111,113,117,120,121,122,127,128,129,131,132,133,135,137,139,140,142,143,144,146,148,150,151,152,153,154,155,156,157,158,159,161,162,163,164,165 +0395_00040 53,54,72,89,90,104,123,131,132,136,139,140,146,152,154,155,157,159,164 +0395_00041 29,37,38,43,48,53,57,62,65,69,72,75,77,80,83,84,85,89,90,92,96,97,98,102,104,106,109,110,111,112,113,117,120,121,122,124,126,127,128,129,130,131,132,133,135,136,137,139,140,142,143,144,146,148,150,151,152,153,154,155,156,157,158,159,161,162,163,164,165 +0395_00042 38,53,54,57,62,65,72,75,77,79,80,82,83,84,85,89,90,91,92,95,96,97,98,105,109,110,117,120,121,122,127,131,132,133,135,137,139,140,142,143,146,148,150,151,152,153,155,156,157,158,159,161,162,163,164,165 +0395_00043 25,38,43,53,57,62,65,72,75,77,79,80,82,83,84,85,89,90,91,92,95,96,97,98,104,105,106,109,110,111,113,117,120,121,122,127,128,129,131,132,133,135,137,139,140,142,143,146,148,150,151,152,153,154,155,156,157,158,159,161,162,163,164,165 +0395_00044 29,37,48,53,54,57,62,65,69,72,75,77,80,82,83,85,89,90,91,92,95,96,97,98,102,106,109,110,112,113,117,120,121,122,123,124,126,127,130,131,132,133,136,137,138,139,140,142,143,144,145,146,148,150,151,152,153,154,155,156,157,158,159,160,161,162,163,164,165 +0395_00045 54,74,84,90,95,104,111,115,123,131,139,149,151,154,155,156,157,158,159,160,161,164 +0395_00046 53,89,90,91,104,108,114,115,116,118,123,128,129,131,132,139,146,147,152,154,155,157,159,160,164 +0395_00047 26,50,66,76,82,90,91,96,99,105,108,109,112,115,116,118,127,128,129,132,136,139,143,145,146,147,150,152,153,154,155,157,159,160,163,164,165 +0395_00048 90,104,123,131,132,136,139,140,146,147,154,155,157,159,164 +0395_00049 99,123,139,154,157,159,160,164 +0395_00050 29,37,43,48,54,57,62,65,69,72,75,77,80,83,85,89,90,91,92,95,96,97,98,102,106,109,110,112,113,117,120,121,122,123,124,126,127,130,131,132,133,136,137,139,140,142,143,144,146,148,150,151,152,153,154,155,156,157,158,159,161,162,163,164,165 +0395_00051 29,38,43,48,53,54,57,62,65,69,72,75,77,79,80,83,84,85,89,90,91,92,95,96,97,102,106,109,110,112,117,120,121,122,124,126,127,130,131,132,133,135,136,137,139,140,142,143,144,146,148,150,151,152,153,154,155,156,157,158,159,161,162,164,165 +0395_00052 29,38,43,45,48,50,53,54,57,62,65,69,72,75,76,77,79,80,83,84,85,89,90,91,92,95,96,97,98,99,102,105,106,109,110,112,117,120,121,122,124,126,127,130,131,132,133,135,136,137,138,139,140,142,143,145,146,148,150,151,152,153,154,155,156,157,158,159,161,162,163,164,165 +0395_00053 54,79,81,82,84,88,90,91,92,95,99,100,104,108,110,111,114,115,116,117,118,123,128,129,131,132,136,138,139,140,142,146,147,151,152,153,154,155,156,157,158,159,160,161,164 +0395_00054 29,38,43,48,54,57,62,65,69,72,75,77,79,80,83,85,89,90,91,92,95,96,97,98,102,105,106,109,110,112,113,117,120,121,122,124,126,127,130,131,132,133,136,137,139,140,142,143,146,148,150,151,152,153,154,155,156,157,158,159,161,162,163,164,165 +0395_00055 29,37,43,48,53,54,57,62,65,69,72,75,77,80,83,85,89,90,91,92,95,96,97,98,102,106,109,110,112,113,117,120,121,122,124,126,127,130,131,132,133,136,137,139,140,142,143,144,146,148,150,151,152,153,154,155,156,157,158,159,161,162,163,164,165 +0395_00056 29,38,43,48,53,54,57,62,65,66,69,72,74,75,77,79,80,81,82,83,84,85,88,89,90,91,92,95,96,97,98,100,102,104,105,106,108,109,110,111,112,115,116,117,118,120,121,122,124,126,127,128,129,130,131,132,133,135,136,137,138,139,140,141,142,143,146,147,148,149,150,151,152,153,154,155,156,157,158,159,160,161,162,163,164,165 +0395_00057 25,29,38,43,48,53,57,62,65,69,72,75,77,79,80,83,84,85,89,90,92,95,96,97,98,102,104,105,106,109,110,111,112,113,117,120,121,122,124,126,127,128,129,130,131,132,133,135,136,137,139,140,142,143,146,148,150,151,152,153,154,155,156,157,158,159,161,162,163,164,165 +0395_00058 53,54,57,72,82,89,90,91,98,109,123,127,131,132,137,139,140,143,146,150,152,153,155,157,159,163,164,165 +0395_00059 53,89,90,91,104,108,114,115,123,129,131,132,139,146,147,152,154,155,157,159,160,164 +0395_00060 91,99,108,114,115,116,118,123,128,129,139,147,154,155,157,159,160,164 +0395_00061 29,37,43,48,53,54,57,62,65,69,72,75,77,80,83,85,89,90,91,92,95,96,97,98,102,106,109,110,112,113,117,120,121,122,124,126,127,130,131,132,133,136,137,139,140,142,143,144,146,148,150,151,152,153,154,155,156,157,158,159,161,162,163,164,165 +0395_00062 89,90,91,96,99,104,108,114,115,116,118,123,127,128,129,131,132,136,139,140,143,146,147,150,152,154,155,157,159,160,164,165 +0395_00063 29,43,48,53,54,57,69,72,79,82,83,84,89,90,91,92,95,96,97,100,102,104,106,109,110,111,112,117,124,126,127,130,131,132,133,136,137,138,139,140,142,143,146,148,150,151,152,153,154,155,156,157,158,159,161,164,165 +0395_00064 39,40,48,55,58,60,61,66,67,69,73,82,88,89,90,91,96,102,104,105,106,108,109,112,115,116,118,124,126,127,128,129,130,131,132,136,138,139,140,141,143,145,146,147,148,149,150,152,153,155,157,159,160,163,164,165 +0395_00065 37,53,57,62,65,72,75,77,80,82,83,85,89,90,91,92,96,97,98,104,106,109,110,111,113,117,120,121,122,127,128,129,131,132,133,136,137,139,140,142,143,144,146,148,150,151,152,153,154,155,156,157,158,159,160,161,162,163,164,165 +0395_00066 53,54,82,84,89,90,91,95,99,104,108,109,111,114,115,116,118,128,129,131,139,147,151,152,153,155,156,157,158,159,160,161,164 +0395_00067 30,49,74,85,86,89,93,95,100,108,112,114,115,116,118,122,123,126,128,129,132,136,140,141,146,147,148,149,152,153,154,155,157,158,159,160,161,164 diff --git a/processed_data/0395/0395_fingerprints_pubchem_canonical_success.tsv b/processed_data/0395/0395_fingerprints_pubchem_canonical_success.tsv new file mode 100644 index 000000000..8d6f8a123 --- /dev/null +++ b/processed_data/0395/0395_fingerprints_pubchem_canonical_success.tsv @@ -0,0 +1,68 @@ +id bits.on +0395_00001 10,11,15,16,19,20,21,284,285,286,287,300,309,333,339,341,345,346,352,353,366,376,381,391,393,394,407,421,441,444,452,453,529,536,537,541,561,567,580,581,603,614,618,638,639,644,646,647,655,660,682,687,688 +0395_00002 10,11,15,16,17,19,20,284,285,286,287,300,309,333,339,341,345,346,352,353,366,376,381,391,394,407,419,421,441,444,451,453,454,488,529,536,537,567,580,583,593,618,638,644,681,684,685,692,696 +0395_00003 10,11,15,16,19,20,284,285,286,287,300,309,333,339,341,345,346,352,353,366,381,394,407,421,441,444,453,529,536,537,567,580,583,593,618,638,644,680,681,684,685,690,693 +0395_00004 10,11,12,15,16,19,20,21,22,31,32,144,147,179,181,182,256,257,284,285,286,287,300,309,315,333,340,342,345,346,347,352,353,356,359,366,367,371,372,373,374,376,377,380,382,385,388,390,391,392,393,394,397,398,400,401,404,406,407,408,412,417,419,421,426,435,436,440,442,443,444,446,447,448,450,451,452,454,457,465,473,483,485,488,489,492,494,496,503,505,507,517,520,522,524,528,531,536,539,540,541,546,547,550,554,556,561,568,572,573,577,581,583,586,593,594,597,602,613,614,615,618,622,625,629,637,638,639,640,644,646,647,648,651,655,657,658,663,664,673,674,675,681,683,684,691,692,703 +0395_00005 10,11,15,16,19,20,144,146,147,256,257,284,285,286,287,300,309,333,339,341,345,346,352,353,356,358,359,366,371,373,374,376,377,380,381,388,390,391,393,394,397,400,401,404,407,417,419,421,432,436,438,441,442,443,444,446,447,448,450,451,453,454,473,483,485,486,488,489,491,492,496,500,503,505,507,520,522,524,528,529,536,537,539,540,541,546,547,548,557,561,567,570,571,573,580,583,586,593,594,596,597,600,608,609,612,614,618,637,638,641,644,655,658,666,675,681,683,684,685,686,692,696,703 +0395_00006 10,11,12,15,16,17,19,20,21,22,31,32,144,146,147,151,154,179,181,182,256,257,258,259,284,285,286,287,300,309,315,333,340,341,342,345,346,347,352,353,356,358,359,360,366,367,374,376,377,378,379,380,382,385,387,388,389,390,391,392,393,394,397,398,400,401,404,406,407,408,412,417,419,421,426,432,438,439,440,442,443,444,448,450,451,452,454,457,465,473,483,485,486,488,489,492,494,495,496,500,505,507,520,522,524,528,531,536,537,539,541,546,548,550,554,556,561,568,570,572,573,581,583,586,593,594,597,602,603,612,613,614,615,618,622,625,629,637,638,639,640,648,655,657,658,663,664,674,675,681,683,684,691,692,703 +0395_00007 10,19,20,21,31,284,285,287,309,315,333,342,345,347,353,367,407,408,412,421,426,433,444,457,463,538,572,618,640 +0395_00008 10,11,15,16,19,20,284,285,286,287,300,309,333,339,341,345,346,352,353,366,381,394,407,421,440,441,444,452,453,529,536,537,567,580,583,593,618,638,644,681,684,685,686,692,694,695,696 +0395_00009 10,11,19,20,284,285,287,309,333,340,342,345,347,353,367,375,381,407,421,441,444,453,536,572,580,582,618,638,640,643 +0395_00010 10,15,19,20,21,31,284,285,286,287,300,309,315,333,339,341,345,346,347,352,353,366,367,381,394,407,408,412,421,426,441,444,453,457,529,536,537,567,582,618,640,643,644 +0395_00011 10,11,12,15,16,17,19,20,21,22,31,144,146,147,151,154,256,257,284,285,286,287,300,309,315,333,340,341,342,345,346,347,352,353,356,358,359,366,367,374,376,377,379,380,388,390,391,392,393,394,397,398,404,406,407,408,412,417,419,421,426,432,438,439,440,442,443,444,448,449,450,451,452,454,457,465,473,483,485,486,488,492,494,495,496,500,505,507,520,522,524,529,536,537,539,541,546,548,550,554,561,567,568,570,572,573,581,583,586,593,594,597,603,612,613,614,615,618,625,637,638,639,640,646,648,655,657,658,660,663,664,674,675,681,682,683,684,691,692,703 +0395_00012 10,11,15,19,20,21,284,285,286,287,300,309,333,339,341,345,346,352,353,366,381,394,407,421,441,444,453,529,536,537,567,580,581,618,638,639,644,682,687,688 +0395_00013 10,11,19,20,21,22,31,284,285,287,309,315,333,340,342,345,347,353,367,407,408,412,421,426,433,444,457,463,536,538,568,572,580,582,583,618,638,640,643,664,680,681,682,685,687,690,691,694,702 +0395_00014 10,11,19,20,21,22,31,179,182,284,285,287,309,315,333,340,342,345,347,348,353,367,368,381,406,407,408,412,426,457,564,568,572,583,615,618,638,640,662,663,664,680,681,682,690,691,702 +0395_00015 10,11,12,15,19,20,21,22,31,179,182,284,285,286,287,300,309,315,333,339,340,341,342,345,346,347,348,352,353,366,367,368,375,381,391,393,394,406,407,408,412,421,426,440,444,452,457,529,541,564,567,568,572,583,593,614,615,616,618,638,639,640,644,646,647,657,660,662,663,664,680,681,682,683,684,690,691,692,702,703,704 +0395_00016 10,11,12,19,20,21,179,180,256,284,285,287,309,333,334,340,342,345,347,353,356,357,367,371,372,375,381,382,383,385,406,407,417,421,431,435,441,442,444,447,453,463,471,477,491,499,517,521,525,536,538,542,543,545,549,553,557,565,566,568,571,572,574,575,579,580,583,585,590,591,595,596,598,600,604,605,607,609,618,619,620,627,631,632,635,638,641,642,652,656,661,663,664,665,667,668,669,678,679,680,681,682,685,689,690,691,693,694,697,699,700,701,702,705,706,709,710,711,715,736,762,778,799,825 +0395_00017 10,11,15,19,20,144,146,147,284,285,286,287,300,309,333,339,341,345,346,352,353,366,381,391,393,394,407,421,441,444,453,529,536,537,541,567,580,583,593,603,614,618,638,644,657,660,681,684,685,692,696 +0395_00018 10,11,15,16,284,285,286,300,333,345,346,352,366,391,393,394,529,541,593,594,614,644,657 +0395_00019 10,19,20,284,285,287,309,333,340,342,345,347,353,367,375,407,421,437,444,449,463,536,538,572 +0395_00020 10,11,19,284,285,287,333,334,336,345,347,353,367,375,421,437,444,449,536,580,583,685,709,710 +0395_00021 10,11,12,19,20,179,180,256,284,285,287,309,333,334,342,345,353,356,357,371,372,381,385,407,417,421,431,433,435,441,442,444,447,453,463,471,491,517,521,525,536,538,553,557,565,571,579,580,583,585,596,598,600,604,609,618,619,635,638,641,661,665,669,678,679,680,681,685,689,690,693,697,699,705,709,710,711 +0395_00022 10,11,19,20,284,285,287,309,333,334,345,353,375,381,407,417,421,431,441,442,444,447,453,491,536,554,557,574,580,600,618,638,668,673 +0395_00023 10,11,15,19,20,21,179,182,284,285,286,287,300,309,333,339,340,341,342,345,346,347,348,352,353,366,367,368,381,394,406,407,529,564,567,568,572,583,593,615,616,618,638,639,640,644,662,663,664,680,681,682,683,684,690,691,692,702,704 +0395_00024 10,11,12,15,16,19,20,21,34,284,285,286,287,294,300,309,333,339,341,345,346,350,352,353,354,366,369,381,391,393,394,407,414,421,440,441,444,452,453,529,536,537,541,567,570,580,583,593,603,612,614,618,638,644,646,647,657,660,681,684,685,686,692,694,695,696,703 +0395_00025 10,11,12,13,14,15,19,20,21,22,179,182,186,189,284,285,286,287,300,309,333,339,340,341,342,345,346,347,348,352,353,366,367,368,375,381,391,393,394,406,407,417,421,435,440,442,444,447,452,491,517,525,529,536,541,557,564,567,568,572,574,580,583,593,600,611,614,615,616,618,620,638,640,641,644,646,647,657,660,661,662,663,664,668,679,680,681,682,684,685,689,690,691,693,697,701,702,705 +0395_00026 10,11,15,16,19,179,181,182,256,257,284,285,286,287,300,333,334,345,346,352,353,356,357,359,366,371,372,373,374,377,385,388,391,394,397,404,417,419,421,431,435,436,440,442,443,444,446,447,448,450,452,454,465,471,473,483,491,492,494,496,503,507,517,521,522,524,525,531,536,539,540,541,546,547,550,553,554,556,557,565,571,577,578,579,580,581,583,585,586,593,594,596,598,600,601,604,608,609,614,619,624,625,629,634,635,641,657,658,661,665,666,669,672,673,674,678,679,684,685,696,709,710 +0395_00027 10,11,15,19,20,144,149,150,284,285,286,287,309,333,339,340,341,342,345,346,347,352,353,366,367,381,391,407,419,421,436,441,443,444,448,453,454,462,536,537,539,540,567,572,580,583,593,618,638,639,681,682,685,687 +0395_00028 10,11,15,16,17,19,144,146,147,179,181,182,256,257,258,259,284,285,286,287,300,333,341,352,353,356,358,359,360,366,374,376,377,378,379,380,382,385,387,388,389,390,391,393,394,397,400,401,404,417,419,421,432,438,439,440,442,443,444,448,450,451,452,454,465,473,483,485,486,488,489,492,494,495,496,500,505,507,520,522,524,528,529,531,536,537,539,541,546,548,550,554,556,561,570,573,581,586,594,597,602,603,612,614,622,625,629,637,647,648,655,658,674,675 +0395_00029 10,19,20,284,285,287,309,333,342,345,353,375,381,407,421,433,441,444,453,463,536,538,618 +0395_00030 10,11,12,13,15,16,17,19,20,21,22,34,35,284,285,286,287,294,300,309,333,339,341,345,346,350,352,353,354,366,369,381,391,393,394,407,421,440,441,444,452,453,529,536,537,541,567,570,580,583,593,603,612,614,618,638,644,646,647,657,660,681,684,685,686,692,694,695,696,703 +0395_00031 10,11,12,15,16,17,19,20,21,22,31,32,144,146,147,151,154,179,181,182,256,257,258,259,284,285,286,287,300,309,315,333,340,341,342,345,346,347,352,353,356,358,359,360,366,367,374,376,377,378,379,380,385,387,388,389,390,391,392,394,397,398,404,406,407,408,412,417,419,426,432,438,439,442,443,448,450,451,454,457,465,473,483,485,486,488,492,496,500,505,507,520,522,524,531,539,541,546,548,550,556,561,567,568,570,572,573,583,586,593,594,597,602,612,613,614,615,618,622,629,637,638,639,640,655,657,658,660,663,664,675,681,682,683,684,691,692,703 +0395_00032 10,15,19,20,284,285,286,287,300,309,345,346,352,353,366,381,394,407,421,441,444,453,529,537,567 +0395_00033 10,11,15,19,20,284,285,286,287,300,309,333,334,336,339,341,345,346,352,353,366,375,381,394,407,421,441,444,453,529,536,537,567,580,583,593,618,638,644,681,685,709,711 +0395_00034 10,11,12,15,19,20,21,179,182,284,285,286,287,300,309,333,339,340,341,342,345,346,347,348,352,353,366,367,368,375,381,391,393,394,406,407,421,440,444,452,529,541,564,567,568,572,583,593,614,615,616,618,638,639,640,644,646,647,657,660,662,663,664,680,681,682,683,684,690,691,692,702,703,704 +0395_00035 10,19,20,284,285,287,309,333,340,342,345,347,353,367,375,381,407,421,441,444,453,463,536,538,568,572,618,664 +0395_00036 10,19,20,284,285,287,309,333,340,342,345,347,353,367,407,568,572,618,640,664 +0395_00037 10,11,12,13,15,16,17,19,20,21,22,23,31,32,34,144,146,147,151,154,179,181,182,256,257,258,259,284,285,286,287,294,300,309,315,333,334,335,338,340,341,342,345,346,347,350,352,353,354,356,358,359,360,366,367,369,374,375,376,377,378,379,380,381,385,387,388,389,390,391,392,393,394,397,398,404,406,407,408,412,413,417,419,421,426,432,438,439,440,441,442,443,444,448,450,451,452,453,454,457,463,465,473,483,485,486,488,492,496,500,505,507,508,520,522,524,529,531,536,538,539,541,546,548,550,556,561,567,568,570,572,573,580,581,582,583,586,587,593,594,597,602,612,613,614,615,618,622,629,637,638,639,640,643,644,646,647,655,657,658,659,660,663,664,675,681,682,683,684,685,687,691,692,694,695,703,709,711,712 +0395_00038 10,11,12,19,20,21,22,144,147,179,182,284,285,287,309,333,340,342,345,347,348,353,367,368,381,406,407,564,568,572,583,611,615,618,638,640,662,663,664,680,681,682,690,691,701,702 +0395_00039 10,11,12,15,16,19,20,21,144,147,179,181,182,256,257,284,285,286,287,300,309,333,340,342,345,346,347,352,353,356,359,366,367,371,372,373,374,376,377,379,380,385,388,390,391,392,394,397,398,404,406,407,417,419,421,435,436,439,442,443,446,447,448,450,451,452,454,465,473,483,485,488,492,496,503,505,507,517,520,522,524,531,539,540,541,546,547,550,556,561,568,572,573,577,583,586,593,594,597,602,613,614,615,618,622,629,637,638,639,640,644,646,647,648,655,657,658,663,664,675,681,683,684,691,692,703 +0395_00040 10,11,19,20,21,284,285,287,309,333,340,342,345,347,353,367,381,407,421,441,444,453,463,536,538,568,572,580,582,618,638,640,643,664,682,687,688 +0395_00041 10,11,12,15,16,19,20,21,22,31,32,144,147,179,181,182,256,257,284,285,286,287,300,309,315,333,340,342,345,346,347,352,353,356,359,366,367,371,372,373,374,376,377,379,380,385,388,390,391,392,394,397,398,404,406,407,408,412,417,419,421,426,435,436,439,442,443,446,447,448,450,451,452,454,457,465,473,483,485,488,492,496,503,505,507,517,520,522,524,531,539,540,541,546,547,550,556,561,568,572,573,577,583,586,593,594,597,602,613,614,615,618,622,629,637,638,639,640,644,646,647,648,655,657,658,663,664,675,681,683,684,691,692,703 +0395_00042 10,11,12,15,16,17,19,20,21,144,146,147,151,154,179,181,182,256,257,258,259,284,285,286,287,300,309,333,340,341,342,345,346,347,352,353,356,358,359,360,366,367,374,376,377,378,379,380,385,387,388,389,390,391,392,394,397,398,404,406,407,417,419,432,438,439,442,443,448,450,451,454,465,473,483,485,486,488,492,496,500,505,507,520,522,524,531,539,541,546,548,550,556,561,567,568,570,572,573,583,586,593,594,597,602,612,613,614,615,618,622,629,637,638,639,640,655,657,658,660,663,664,675,681,682,683,684,691,692,703 +0395_00043 10,11,12,15,16,17,19,20,21,144,146,147,151,154,179,181,182,256,257,258,259,284,285,286,287,300,309,333,340,341,342,345,346,347,352,353,356,358,359,360,366,367,374,376,377,378,379,380,382,385,387,388,389,390,391,392,393,394,397,398,400,401,404,406,407,417,419,421,432,438,439,440,442,443,444,448,450,451,452,454,465,473,483,485,486,488,489,492,494,495,496,500,505,507,520,522,524,528,531,536,537,539,541,546,548,550,554,556,561,568,570,572,573,581,583,586,593,594,597,602,603,612,613,614,615,618,622,625,629,637,638,639,640,648,655,657,658,663,664,674,675,681,683,684,691,692,703 +0395_00044 10,11,12,13,15,16,19,20,21,22,23,31,32,144,147,179,181,182,186,189,256,257,284,285,286,287,300,309,315,333,339,340,341,342,345,346,347,348,352,353,356,359,366,367,368,371,372,373,374,375,376,377,380,381,382,385,388,390,391,392,393,394,397,398,400,401,404,406,407,408,412,417,419,421,426,435,436,440,442,443,444,446,447,448,450,451,452,454,457,465,473,483,485,488,489,492,494,496,503,505,507,517,520,522,524,528,529,531,536,539,540,541,546,547,550,554,556,561,564,567,568,572,573,577,581,583,586,593,594,597,602,613,614,615,616,618,622,625,629,637,638,639,640,644,646,647,648,651,655,657,658,660,662,663,664,673,674,675,680,681,682,683,684,690,691,692,702,703,704 +0395_00045 10,11,15,19,20,284,285,286,287,300,309,333,334,336,339,341,345,346,352,353,366,375,381,394,407,421,441,444,453,529,536,537,567,580,583,593,618,638,644,681,685,709,710 +0395_00046 10,11,12,19,20,284,285,287,309,333,340,342,345,347,353,367,375,381,407,421,441,444,453,536,572,580,582,583,618,638,640,643,680,681,685,689,690,693,697,699,705 +0395_00047 10,11,12,13,19,20,144,145,179,180,183,186,187,193,284,285,287,309,333,334,335,336,342,345,347,353,367,375,407,417,421,431,433,435,442,444,447,491,525,536,554,557,572,580,583,600,618,638,641,642,661,672,679,680,681,685,689,690,693,694,697,698,699,700,705,709,710,711,712,713,777,798,819,861 +0395_00048 10,11,19,20,21,284,285,287,309,333,345,353,381,407,421,441,444,453,536,580,618,638,682,687,688 +0395_00049 10,11,19,20,284,285,287,309,333,345,353,375,381,407,417,421,435,441,442,444,447,453,517,525,554,574,600,620,668,672,673 +0395_00050 10,11,12,15,16,19,20,21,22,31,144,147,179,181,182,256,257,284,285,286,287,300,309,315,333,340,341,342,345,346,347,352,353,356,358,359,366,367,371,372,376,377,380,381,382,385,388,390,391,392,393,394,397,398,400,401,404,406,407,408,412,417,419,421,426,432,435,438,440,441,442,443,444,447,450,451,452,453,454,457,462,465,473,483,485,488,489,491,494,495,496,503,505,507,520,522,524,525,528,531,536,537,539,540,541,546,547,549,550,554,556,557,561,567,568,571,572,573,574,575,580,581,583,586,593,594,597,598,601,602,603,613,614,615,618,620,622,624,625,629,634,637,638,639,640,642,644,646,647,648,651,655,656,657,658,660,663,664,666,668,672,673,674,675,681,682,683,684,686,687,688,691,692,703 +0395_00051 10,11,12,15,16,17,19,20,21,22,31,144,146,147,151,154,256,257,284,285,286,287,300,309,315,333,340,341,342,345,346,347,352,353,356,358,359,366,367,374,376,377,379,380,388,390,391,392,394,397,398,404,406,407,408,412,417,419,421,426,432,438,439,440,442,443,444,448,450,451,452,454,457,465,473,483,485,486,488,492,494,495,496,500,505,507,520,522,524,536,537,539,541,546,548,550,554,561,567,568,570,572,573,581,583,586,593,594,597,603,612,613,614,615,618,625,637,638,639,640,655,657,658,660,663,664,674,675,681,682,683,684,691,692,703 +0395_00052 10,11,12,13,15,16,17,19,20,21,22,23,31,32,144,146,147,151,154,158,161,179,181,182,184,185,186,256,257,258,259,284,285,286,287,300,309,315,333,334,340,341,342,345,346,347,352,353,356,358,359,360,366,367,374,376,377,378,379,380,385,387,388,389,390,391,392,394,397,398,404,406,407,408,412,417,419,421,426,431,432,435,438,439,440,442,443,444,446,447,448,450,451,452,454,457,465,473,483,485,486,488,491,492,496,500,503,505,507,517,520,522,524,531,536,539,541,546,548,550,554,556,557,561,567,568,570,572,573,580,583,586,593,594,597,600,602,612,613,614,615,618,622,629,637,638,639,640,641,655,657,658,660,663,664,673,674,675,681,682,683,684,691,692,703 +0395_00053 10,11,12,13,15,16,19,20,21,34,284,285,286,287,294,300,309,333,339,340,341,342,345,346,347,350,352,353,354,366,367,369,375,381,391,393,394,407,413,417,421,435,440,441,442,444,447,452,453,491,508,517,525,529,536,537,541,557,565,567,570,572,580,583,587,600,603,612,614,618,638,641,642,644,646,647,657,659,660,661,665,679,680,681,685,689,690,691,693,694,699,702,705,706 +0395_00054 10,11,12,15,16,17,19,20,21,22,31,144,146,147,151,154,179,181,182,256,257,258,259,284,285,286,287,300,309,315,333,340,341,342,345,346,347,352,353,356,358,359,360,366,367,374,376,377,378,379,380,382,385,387,388,389,390,391,392,393,394,397,398,400,401,404,406,407,408,412,417,419,421,426,432,438,439,440,442,443,444,448,450,451,452,454,457,465,473,483,485,486,488,489,492,494,495,496,500,505,507,520,522,524,528,529,531,536,537,539,541,546,548,550,554,556,561,567,568,570,572,573,581,583,586,593,594,597,602,603,612,613,614,615,618,622,625,629,637,638,639,640,647,648,655,657,658,660,663,664,674,675,681,682,683,684,691,692,703 +0395_00055 10,11,12,15,16,19,20,21,22,31,32,144,147,179,181,182,256,257,284,285,286,287,300,309,315,333,340,342,345,346,347,352,353,356,359,366,367,371,372,373,374,376,377,380,382,385,388,390,391,392,393,394,397,398,400,401,404,406,407,408,412,417,419,421,426,435,436,440,442,443,444,446,447,448,450,451,452,454,457,465,473,483,485,488,489,492,494,496,503,505,507,517,520,522,524,528,531,536,539,540,541,546,547,550,554,556,561,567,568,572,573,577,581,583,586,593,594,597,602,613,614,615,618,622,625,629,637,638,639,640,644,646,647,648,651,655,657,658,660,663,664,673,674,675,681,682,683,684,691,692,703 +0395_00056 10,11,12,13,15,16,17,19,20,21,22,23,31,32,34,144,146,147,151,154,179,181,182,256,257,258,259,284,285,286,287,294,300,309,315,333,334,335,340,341,342,345,346,347,350,352,353,354,356,358,359,360,366,367,369,374,375,376,377,378,379,380,385,387,388,389,390,391,392,393,394,397,398,404,406,407,408,412,413,417,419,421,426,432,438,439,440,442,443,444,448,450,451,452,454,457,463,465,473,483,485,486,488,492,496,500,505,507,508,520,522,524,529,531,536,538,539,541,546,548,550,556,561,567,568,570,572,573,580,581,583,586,593,594,597,602,612,613,614,615,618,622,629,637,638,639,640,644,646,647,655,657,658,659,660,663,664,675,681,682,683,684,687,691,692,703,709,712 +0395_00057 10,11,12,15,16,17,19,20,21,22,31,32,144,146,147,151,154,179,181,182,256,257,258,259,284,285,286,287,300,309,315,333,340,341,342,345,346,347,352,353,356,358,359,360,366,367,374,376,377,378,379,380,382,385,387,388,389,390,391,392,393,394,397,398,400,401,404,406,407,408,412,417,419,421,426,432,438,439,440,442,443,444,448,450,451,452,454,457,465,473,483,485,486,488,489,492,494,495,496,500,505,507,520,522,524,528,531,536,537,539,541,546,548,550,554,556,561,568,570,572,573,581,583,586,593,594,597,602,603,612,613,614,615,618,622,625,629,637,638,639,640,648,655,657,658,663,664,674,675,681,683,684,691,692,703 +0395_00058 10,11,19,20,21,179,182,284,285,287,309,333,340,342,345,347,348,353,367,368,381,406,407,564,568,572,583,615,618,638,640,662,663,664,680,681,682,690,691,702 +0395_00059 10,11,19,20,284,285,287,309,333,340,342,345,347,353,367,375,381,407,421,441,444,453,536,572,580,582,583,618,638,640,643,680,681,685,690,693 +0395_00060 10,11,12,19,20,284,285,287,309,333,345,353,375,381,407,417,421,435,441,442,444,447,453,491,517,525,554,557,574,583,600,620,641,661,668,672,673,679,680,689,697 +0395_00061 10,11,12,15,16,19,20,21,22,31,32,144,147,179,181,182,256,257,284,285,286,287,300,309,315,333,340,342,345,346,347,352,353,356,359,366,367,371,372,373,374,376,377,380,382,385,388,390,391,392,393,394,397,398,400,401,404,406,407,408,412,417,419,421,426,435,436,440,442,443,444,446,447,448,450,451,452,454,457,465,473,483,485,488,489,492,494,496,503,505,507,517,520,522,524,528,531,536,539,540,541,546,547,550,554,556,561,567,568,572,573,577,581,583,586,593,594,597,602,613,614,615,618,622,625,629,637,638,639,640,644,646,647,648,651,655,657,658,660,663,664,673,674,675,681,682,683,684,691,692,703 +0395_00062 10,11,12,13,19,20,21,144,145,284,285,287,309,333,334,336,340,342,345,347,353,367,375,381,407,417,421,433,435,441,442,444,447,453,491,517,525,536,557,572,574,580,582,583,600,618,620,638,641,642,643,661,668,679,680,681,685,687,689,690,693,697,705,709,710,711,713,841,861,862 +0395_00063 10,11,15,16,19,20,21,22,31,144,147,284,285,286,287,300,309,315,333,340,342,345,346,347,352,353,366,367,391,393,394,406,407,408,412,421,426,440,444,452,457,529,537,541,560,567,568,570,572,583,593,612,613,614,615,618,638,639,640,644,646,647,657,660,663,664,681,682,683,684,691,692,703 +0395_00064 10,11,12,13,19,20,21,22,34,144,145,179,180,186,187,193,194,284,285,287,309,333,334,335,336,340,342,345,347,353,367,375,407,409,459,460,572,583,618,638,640,680,681,689,690,691,697,698,699,700,702,709,710,711,712,713,777,778,798,799,819,820,840,861 +0395_00065 10,11,12,15,16,19,20,21,144,147,179,181,182,256,257,284,285,286,287,300,309,333,334,340,342,345,346,347,352,353,356,357,359,366,367,371,373,374,375,376,377,380,382,385,388,390,391,392,393,394,397,398,400,401,404,406,407,417,419,421,431,436,440,442,443,444,446,447,448,450,451,452,454,465,473,483,485,488,489,492,494,496,505,507,520,522,524,528,531,536,539,541,546,550,554,556,561,568,572,573,577,581,583,586,593,594,597,600,602,613,614,615,618,622,625,629,637,638,639,640,646,647,648,651,655,657,658,663,664,673,674,675,681,683,684,691,692,703 +0395_00066 10,11,12,13,15,19,20,284,285,286,287,300,309,333,339,340,341,342,345,346,347,352,353,366,367,375,394,407,417,435,442,447,491,517,525,529,557,567,572,574,583,600,618,620,638,640,641,644,661,668,679,680,689,697 +0395_00067 10,11,12,13,15,19,20,21,284,285,286,287,333,340,342,345,346,347,352,353,366,367,375,381,391,392,406,421,441,444,453,536,541,567,580,582,583,593,614,615,616,638,640,643,660,680,681,683,685,686,689,690,693,697,699,705 diff --git a/processed_data/0395/0395_fingerprints_pubchem_isomeric_success.tsv b/processed_data/0395/0395_fingerprints_pubchem_isomeric_success.tsv new file mode 100644 index 000000000..8d6f8a123 --- /dev/null +++ b/processed_data/0395/0395_fingerprints_pubchem_isomeric_success.tsv @@ -0,0 +1,68 @@ +id bits.on +0395_00001 10,11,15,16,19,20,21,284,285,286,287,300,309,333,339,341,345,346,352,353,366,376,381,391,393,394,407,421,441,444,452,453,529,536,537,541,561,567,580,581,603,614,618,638,639,644,646,647,655,660,682,687,688 +0395_00002 10,11,15,16,17,19,20,284,285,286,287,300,309,333,339,341,345,346,352,353,366,376,381,391,394,407,419,421,441,444,451,453,454,488,529,536,537,567,580,583,593,618,638,644,681,684,685,692,696 +0395_00003 10,11,15,16,19,20,284,285,286,287,300,309,333,339,341,345,346,352,353,366,381,394,407,421,441,444,453,529,536,537,567,580,583,593,618,638,644,680,681,684,685,690,693 +0395_00004 10,11,12,15,16,19,20,21,22,31,32,144,147,179,181,182,256,257,284,285,286,287,300,309,315,333,340,342,345,346,347,352,353,356,359,366,367,371,372,373,374,376,377,380,382,385,388,390,391,392,393,394,397,398,400,401,404,406,407,408,412,417,419,421,426,435,436,440,442,443,444,446,447,448,450,451,452,454,457,465,473,483,485,488,489,492,494,496,503,505,507,517,520,522,524,528,531,536,539,540,541,546,547,550,554,556,561,568,572,573,577,581,583,586,593,594,597,602,613,614,615,618,622,625,629,637,638,639,640,644,646,647,648,651,655,657,658,663,664,673,674,675,681,683,684,691,692,703 +0395_00005 10,11,15,16,19,20,144,146,147,256,257,284,285,286,287,300,309,333,339,341,345,346,352,353,356,358,359,366,371,373,374,376,377,380,381,388,390,391,393,394,397,400,401,404,407,417,419,421,432,436,438,441,442,443,444,446,447,448,450,451,453,454,473,483,485,486,488,489,491,492,496,500,503,505,507,520,522,524,528,529,536,537,539,540,541,546,547,548,557,561,567,570,571,573,580,583,586,593,594,596,597,600,608,609,612,614,618,637,638,641,644,655,658,666,675,681,683,684,685,686,692,696,703 +0395_00006 10,11,12,15,16,17,19,20,21,22,31,32,144,146,147,151,154,179,181,182,256,257,258,259,284,285,286,287,300,309,315,333,340,341,342,345,346,347,352,353,356,358,359,360,366,367,374,376,377,378,379,380,382,385,387,388,389,390,391,392,393,394,397,398,400,401,404,406,407,408,412,417,419,421,426,432,438,439,440,442,443,444,448,450,451,452,454,457,465,473,483,485,486,488,489,492,494,495,496,500,505,507,520,522,524,528,531,536,537,539,541,546,548,550,554,556,561,568,570,572,573,581,583,586,593,594,597,602,603,612,613,614,615,618,622,625,629,637,638,639,640,648,655,657,658,663,664,674,675,681,683,684,691,692,703 +0395_00007 10,19,20,21,31,284,285,287,309,315,333,342,345,347,353,367,407,408,412,421,426,433,444,457,463,538,572,618,640 +0395_00008 10,11,15,16,19,20,284,285,286,287,300,309,333,339,341,345,346,352,353,366,381,394,407,421,440,441,444,452,453,529,536,537,567,580,583,593,618,638,644,681,684,685,686,692,694,695,696 +0395_00009 10,11,19,20,284,285,287,309,333,340,342,345,347,353,367,375,381,407,421,441,444,453,536,572,580,582,618,638,640,643 +0395_00010 10,15,19,20,21,31,284,285,286,287,300,309,315,333,339,341,345,346,347,352,353,366,367,381,394,407,408,412,421,426,441,444,453,457,529,536,537,567,582,618,640,643,644 +0395_00011 10,11,12,15,16,17,19,20,21,22,31,144,146,147,151,154,256,257,284,285,286,287,300,309,315,333,340,341,342,345,346,347,352,353,356,358,359,366,367,374,376,377,379,380,388,390,391,392,393,394,397,398,404,406,407,408,412,417,419,421,426,432,438,439,440,442,443,444,448,449,450,451,452,454,457,465,473,483,485,486,488,492,494,495,496,500,505,507,520,522,524,529,536,537,539,541,546,548,550,554,561,567,568,570,572,573,581,583,586,593,594,597,603,612,613,614,615,618,625,637,638,639,640,646,648,655,657,658,660,663,664,674,675,681,682,683,684,691,692,703 +0395_00012 10,11,15,19,20,21,284,285,286,287,300,309,333,339,341,345,346,352,353,366,381,394,407,421,441,444,453,529,536,537,567,580,581,618,638,639,644,682,687,688 +0395_00013 10,11,19,20,21,22,31,284,285,287,309,315,333,340,342,345,347,353,367,407,408,412,421,426,433,444,457,463,536,538,568,572,580,582,583,618,638,640,643,664,680,681,682,685,687,690,691,694,702 +0395_00014 10,11,19,20,21,22,31,179,182,284,285,287,309,315,333,340,342,345,347,348,353,367,368,381,406,407,408,412,426,457,564,568,572,583,615,618,638,640,662,663,664,680,681,682,690,691,702 +0395_00015 10,11,12,15,19,20,21,22,31,179,182,284,285,286,287,300,309,315,333,339,340,341,342,345,346,347,348,352,353,366,367,368,375,381,391,393,394,406,407,408,412,421,426,440,444,452,457,529,541,564,567,568,572,583,593,614,615,616,618,638,639,640,644,646,647,657,660,662,663,664,680,681,682,683,684,690,691,692,702,703,704 +0395_00016 10,11,12,19,20,21,179,180,256,284,285,287,309,333,334,340,342,345,347,353,356,357,367,371,372,375,381,382,383,385,406,407,417,421,431,435,441,442,444,447,453,463,471,477,491,499,517,521,525,536,538,542,543,545,549,553,557,565,566,568,571,572,574,575,579,580,583,585,590,591,595,596,598,600,604,605,607,609,618,619,620,627,631,632,635,638,641,642,652,656,661,663,664,665,667,668,669,678,679,680,681,682,685,689,690,691,693,694,697,699,700,701,702,705,706,709,710,711,715,736,762,778,799,825 +0395_00017 10,11,15,19,20,144,146,147,284,285,286,287,300,309,333,339,341,345,346,352,353,366,381,391,393,394,407,421,441,444,453,529,536,537,541,567,580,583,593,603,614,618,638,644,657,660,681,684,685,692,696 +0395_00018 10,11,15,16,284,285,286,300,333,345,346,352,366,391,393,394,529,541,593,594,614,644,657 +0395_00019 10,19,20,284,285,287,309,333,340,342,345,347,353,367,375,407,421,437,444,449,463,536,538,572 +0395_00020 10,11,19,284,285,287,333,334,336,345,347,353,367,375,421,437,444,449,536,580,583,685,709,710 +0395_00021 10,11,12,19,20,179,180,256,284,285,287,309,333,334,342,345,353,356,357,371,372,381,385,407,417,421,431,433,435,441,442,444,447,453,463,471,491,517,521,525,536,538,553,557,565,571,579,580,583,585,596,598,600,604,609,618,619,635,638,641,661,665,669,678,679,680,681,685,689,690,693,697,699,705,709,710,711 +0395_00022 10,11,19,20,284,285,287,309,333,334,345,353,375,381,407,417,421,431,441,442,444,447,453,491,536,554,557,574,580,600,618,638,668,673 +0395_00023 10,11,15,19,20,21,179,182,284,285,286,287,300,309,333,339,340,341,342,345,346,347,348,352,353,366,367,368,381,394,406,407,529,564,567,568,572,583,593,615,616,618,638,639,640,644,662,663,664,680,681,682,683,684,690,691,692,702,704 +0395_00024 10,11,12,15,16,19,20,21,34,284,285,286,287,294,300,309,333,339,341,345,346,350,352,353,354,366,369,381,391,393,394,407,414,421,440,441,444,452,453,529,536,537,541,567,570,580,583,593,603,612,614,618,638,644,646,647,657,660,681,684,685,686,692,694,695,696,703 +0395_00025 10,11,12,13,14,15,19,20,21,22,179,182,186,189,284,285,286,287,300,309,333,339,340,341,342,345,346,347,348,352,353,366,367,368,375,381,391,393,394,406,407,417,421,435,440,442,444,447,452,491,517,525,529,536,541,557,564,567,568,572,574,580,583,593,600,611,614,615,616,618,620,638,640,641,644,646,647,657,660,661,662,663,664,668,679,680,681,682,684,685,689,690,691,693,697,701,702,705 +0395_00026 10,11,15,16,19,179,181,182,256,257,284,285,286,287,300,333,334,345,346,352,353,356,357,359,366,371,372,373,374,377,385,388,391,394,397,404,417,419,421,431,435,436,440,442,443,444,446,447,448,450,452,454,465,471,473,483,491,492,494,496,503,507,517,521,522,524,525,531,536,539,540,541,546,547,550,553,554,556,557,565,571,577,578,579,580,581,583,585,586,593,594,596,598,600,601,604,608,609,614,619,624,625,629,634,635,641,657,658,661,665,666,669,672,673,674,678,679,684,685,696,709,710 +0395_00027 10,11,15,19,20,144,149,150,284,285,286,287,309,333,339,340,341,342,345,346,347,352,353,366,367,381,391,407,419,421,436,441,443,444,448,453,454,462,536,537,539,540,567,572,580,583,593,618,638,639,681,682,685,687 +0395_00028 10,11,15,16,17,19,144,146,147,179,181,182,256,257,258,259,284,285,286,287,300,333,341,352,353,356,358,359,360,366,374,376,377,378,379,380,382,385,387,388,389,390,391,393,394,397,400,401,404,417,419,421,432,438,439,440,442,443,444,448,450,451,452,454,465,473,483,485,486,488,489,492,494,495,496,500,505,507,520,522,524,528,529,531,536,537,539,541,546,548,550,554,556,561,570,573,581,586,594,597,602,603,612,614,622,625,629,637,647,648,655,658,674,675 +0395_00029 10,19,20,284,285,287,309,333,342,345,353,375,381,407,421,433,441,444,453,463,536,538,618 +0395_00030 10,11,12,13,15,16,17,19,20,21,22,34,35,284,285,286,287,294,300,309,333,339,341,345,346,350,352,353,354,366,369,381,391,393,394,407,421,440,441,444,452,453,529,536,537,541,567,570,580,583,593,603,612,614,618,638,644,646,647,657,660,681,684,685,686,692,694,695,696,703 +0395_00031 10,11,12,15,16,17,19,20,21,22,31,32,144,146,147,151,154,179,181,182,256,257,258,259,284,285,286,287,300,309,315,333,340,341,342,345,346,347,352,353,356,358,359,360,366,367,374,376,377,378,379,380,385,387,388,389,390,391,392,394,397,398,404,406,407,408,412,417,419,426,432,438,439,442,443,448,450,451,454,457,465,473,483,485,486,488,492,496,500,505,507,520,522,524,531,539,541,546,548,550,556,561,567,568,570,572,573,583,586,593,594,597,602,612,613,614,615,618,622,629,637,638,639,640,655,657,658,660,663,664,675,681,682,683,684,691,692,703 +0395_00032 10,15,19,20,284,285,286,287,300,309,345,346,352,353,366,381,394,407,421,441,444,453,529,537,567 +0395_00033 10,11,15,19,20,284,285,286,287,300,309,333,334,336,339,341,345,346,352,353,366,375,381,394,407,421,441,444,453,529,536,537,567,580,583,593,618,638,644,681,685,709,711 +0395_00034 10,11,12,15,19,20,21,179,182,284,285,286,287,300,309,333,339,340,341,342,345,346,347,348,352,353,366,367,368,375,381,391,393,394,406,407,421,440,444,452,529,541,564,567,568,572,583,593,614,615,616,618,638,639,640,644,646,647,657,660,662,663,664,680,681,682,683,684,690,691,692,702,703,704 +0395_00035 10,19,20,284,285,287,309,333,340,342,345,347,353,367,375,381,407,421,441,444,453,463,536,538,568,572,618,664 +0395_00036 10,19,20,284,285,287,309,333,340,342,345,347,353,367,407,568,572,618,640,664 +0395_00037 10,11,12,13,15,16,17,19,20,21,22,23,31,32,34,144,146,147,151,154,179,181,182,256,257,258,259,284,285,286,287,294,300,309,315,333,334,335,338,340,341,342,345,346,347,350,352,353,354,356,358,359,360,366,367,369,374,375,376,377,378,379,380,381,385,387,388,389,390,391,392,393,394,397,398,404,406,407,408,412,413,417,419,421,426,432,438,439,440,441,442,443,444,448,450,451,452,453,454,457,463,465,473,483,485,486,488,492,496,500,505,507,508,520,522,524,529,531,536,538,539,541,546,548,550,556,561,567,568,570,572,573,580,581,582,583,586,587,593,594,597,602,612,613,614,615,618,622,629,637,638,639,640,643,644,646,647,655,657,658,659,660,663,664,675,681,682,683,684,685,687,691,692,694,695,703,709,711,712 +0395_00038 10,11,12,19,20,21,22,144,147,179,182,284,285,287,309,333,340,342,345,347,348,353,367,368,381,406,407,564,568,572,583,611,615,618,638,640,662,663,664,680,681,682,690,691,701,702 +0395_00039 10,11,12,15,16,19,20,21,144,147,179,181,182,256,257,284,285,286,287,300,309,333,340,342,345,346,347,352,353,356,359,366,367,371,372,373,374,376,377,379,380,385,388,390,391,392,394,397,398,404,406,407,417,419,421,435,436,439,442,443,446,447,448,450,451,452,454,465,473,483,485,488,492,496,503,505,507,517,520,522,524,531,539,540,541,546,547,550,556,561,568,572,573,577,583,586,593,594,597,602,613,614,615,618,622,629,637,638,639,640,644,646,647,648,655,657,658,663,664,675,681,683,684,691,692,703 +0395_00040 10,11,19,20,21,284,285,287,309,333,340,342,345,347,353,367,381,407,421,441,444,453,463,536,538,568,572,580,582,618,638,640,643,664,682,687,688 +0395_00041 10,11,12,15,16,19,20,21,22,31,32,144,147,179,181,182,256,257,284,285,286,287,300,309,315,333,340,342,345,346,347,352,353,356,359,366,367,371,372,373,374,376,377,379,380,385,388,390,391,392,394,397,398,404,406,407,408,412,417,419,421,426,435,436,439,442,443,446,447,448,450,451,452,454,457,465,473,483,485,488,492,496,503,505,507,517,520,522,524,531,539,540,541,546,547,550,556,561,568,572,573,577,583,586,593,594,597,602,613,614,615,618,622,629,637,638,639,640,644,646,647,648,655,657,658,663,664,675,681,683,684,691,692,703 +0395_00042 10,11,12,15,16,17,19,20,21,144,146,147,151,154,179,181,182,256,257,258,259,284,285,286,287,300,309,333,340,341,342,345,346,347,352,353,356,358,359,360,366,367,374,376,377,378,379,380,385,387,388,389,390,391,392,394,397,398,404,406,407,417,419,432,438,439,442,443,448,450,451,454,465,473,483,485,486,488,492,496,500,505,507,520,522,524,531,539,541,546,548,550,556,561,567,568,570,572,573,583,586,593,594,597,602,612,613,614,615,618,622,629,637,638,639,640,655,657,658,660,663,664,675,681,682,683,684,691,692,703 +0395_00043 10,11,12,15,16,17,19,20,21,144,146,147,151,154,179,181,182,256,257,258,259,284,285,286,287,300,309,333,340,341,342,345,346,347,352,353,356,358,359,360,366,367,374,376,377,378,379,380,382,385,387,388,389,390,391,392,393,394,397,398,400,401,404,406,407,417,419,421,432,438,439,440,442,443,444,448,450,451,452,454,465,473,483,485,486,488,489,492,494,495,496,500,505,507,520,522,524,528,531,536,537,539,541,546,548,550,554,556,561,568,570,572,573,581,583,586,593,594,597,602,603,612,613,614,615,618,622,625,629,637,638,639,640,648,655,657,658,663,664,674,675,681,683,684,691,692,703 +0395_00044 10,11,12,13,15,16,19,20,21,22,23,31,32,144,147,179,181,182,186,189,256,257,284,285,286,287,300,309,315,333,339,340,341,342,345,346,347,348,352,353,356,359,366,367,368,371,372,373,374,375,376,377,380,381,382,385,388,390,391,392,393,394,397,398,400,401,404,406,407,408,412,417,419,421,426,435,436,440,442,443,444,446,447,448,450,451,452,454,457,465,473,483,485,488,489,492,494,496,503,505,507,517,520,522,524,528,529,531,536,539,540,541,546,547,550,554,556,561,564,567,568,572,573,577,581,583,586,593,594,597,602,613,614,615,616,618,622,625,629,637,638,639,640,644,646,647,648,651,655,657,658,660,662,663,664,673,674,675,680,681,682,683,684,690,691,692,702,703,704 +0395_00045 10,11,15,19,20,284,285,286,287,300,309,333,334,336,339,341,345,346,352,353,366,375,381,394,407,421,441,444,453,529,536,537,567,580,583,593,618,638,644,681,685,709,710 +0395_00046 10,11,12,19,20,284,285,287,309,333,340,342,345,347,353,367,375,381,407,421,441,444,453,536,572,580,582,583,618,638,640,643,680,681,685,689,690,693,697,699,705 +0395_00047 10,11,12,13,19,20,144,145,179,180,183,186,187,193,284,285,287,309,333,334,335,336,342,345,347,353,367,375,407,417,421,431,433,435,442,444,447,491,525,536,554,557,572,580,583,600,618,638,641,642,661,672,679,680,681,685,689,690,693,694,697,698,699,700,705,709,710,711,712,713,777,798,819,861 +0395_00048 10,11,19,20,21,284,285,287,309,333,345,353,381,407,421,441,444,453,536,580,618,638,682,687,688 +0395_00049 10,11,19,20,284,285,287,309,333,345,353,375,381,407,417,421,435,441,442,444,447,453,517,525,554,574,600,620,668,672,673 +0395_00050 10,11,12,15,16,19,20,21,22,31,144,147,179,181,182,256,257,284,285,286,287,300,309,315,333,340,341,342,345,346,347,352,353,356,358,359,366,367,371,372,376,377,380,381,382,385,388,390,391,392,393,394,397,398,400,401,404,406,407,408,412,417,419,421,426,432,435,438,440,441,442,443,444,447,450,451,452,453,454,457,462,465,473,483,485,488,489,491,494,495,496,503,505,507,520,522,524,525,528,531,536,537,539,540,541,546,547,549,550,554,556,557,561,567,568,571,572,573,574,575,580,581,583,586,593,594,597,598,601,602,603,613,614,615,618,620,622,624,625,629,634,637,638,639,640,642,644,646,647,648,651,655,656,657,658,660,663,664,666,668,672,673,674,675,681,682,683,684,686,687,688,691,692,703 +0395_00051 10,11,12,15,16,17,19,20,21,22,31,144,146,147,151,154,256,257,284,285,286,287,300,309,315,333,340,341,342,345,346,347,352,353,356,358,359,366,367,374,376,377,379,380,388,390,391,392,394,397,398,404,406,407,408,412,417,419,421,426,432,438,439,440,442,443,444,448,450,451,452,454,457,465,473,483,485,486,488,492,494,495,496,500,505,507,520,522,524,536,537,539,541,546,548,550,554,561,567,568,570,572,573,581,583,586,593,594,597,603,612,613,614,615,618,625,637,638,639,640,655,657,658,660,663,664,674,675,681,682,683,684,691,692,703 +0395_00052 10,11,12,13,15,16,17,19,20,21,22,23,31,32,144,146,147,151,154,158,161,179,181,182,184,185,186,256,257,258,259,284,285,286,287,300,309,315,333,334,340,341,342,345,346,347,352,353,356,358,359,360,366,367,374,376,377,378,379,380,385,387,388,389,390,391,392,394,397,398,404,406,407,408,412,417,419,421,426,431,432,435,438,439,440,442,443,444,446,447,448,450,451,452,454,457,465,473,483,485,486,488,491,492,496,500,503,505,507,517,520,522,524,531,536,539,541,546,548,550,554,556,557,561,567,568,570,572,573,580,583,586,593,594,597,600,602,612,613,614,615,618,622,629,637,638,639,640,641,655,657,658,660,663,664,673,674,675,681,682,683,684,691,692,703 +0395_00053 10,11,12,13,15,16,19,20,21,34,284,285,286,287,294,300,309,333,339,340,341,342,345,346,347,350,352,353,354,366,367,369,375,381,391,393,394,407,413,417,421,435,440,441,442,444,447,452,453,491,508,517,525,529,536,537,541,557,565,567,570,572,580,583,587,600,603,612,614,618,638,641,642,644,646,647,657,659,660,661,665,679,680,681,685,689,690,691,693,694,699,702,705,706 +0395_00054 10,11,12,15,16,17,19,20,21,22,31,144,146,147,151,154,179,181,182,256,257,258,259,284,285,286,287,300,309,315,333,340,341,342,345,346,347,352,353,356,358,359,360,366,367,374,376,377,378,379,380,382,385,387,388,389,390,391,392,393,394,397,398,400,401,404,406,407,408,412,417,419,421,426,432,438,439,440,442,443,444,448,450,451,452,454,457,465,473,483,485,486,488,489,492,494,495,496,500,505,507,520,522,524,528,529,531,536,537,539,541,546,548,550,554,556,561,567,568,570,572,573,581,583,586,593,594,597,602,603,612,613,614,615,618,622,625,629,637,638,639,640,647,648,655,657,658,660,663,664,674,675,681,682,683,684,691,692,703 +0395_00055 10,11,12,15,16,19,20,21,22,31,32,144,147,179,181,182,256,257,284,285,286,287,300,309,315,333,340,342,345,346,347,352,353,356,359,366,367,371,372,373,374,376,377,380,382,385,388,390,391,392,393,394,397,398,400,401,404,406,407,408,412,417,419,421,426,435,436,440,442,443,444,446,447,448,450,451,452,454,457,465,473,483,485,488,489,492,494,496,503,505,507,517,520,522,524,528,531,536,539,540,541,546,547,550,554,556,561,567,568,572,573,577,581,583,586,593,594,597,602,613,614,615,618,622,625,629,637,638,639,640,644,646,647,648,651,655,657,658,660,663,664,673,674,675,681,682,683,684,691,692,703 +0395_00056 10,11,12,13,15,16,17,19,20,21,22,23,31,32,34,144,146,147,151,154,179,181,182,256,257,258,259,284,285,286,287,294,300,309,315,333,334,335,340,341,342,345,346,347,350,352,353,354,356,358,359,360,366,367,369,374,375,376,377,378,379,380,385,387,388,389,390,391,392,393,394,397,398,404,406,407,408,412,413,417,419,421,426,432,438,439,440,442,443,444,448,450,451,452,454,457,463,465,473,483,485,486,488,492,496,500,505,507,508,520,522,524,529,531,536,538,539,541,546,548,550,556,561,567,568,570,572,573,580,581,583,586,593,594,597,602,612,613,614,615,618,622,629,637,638,639,640,644,646,647,655,657,658,659,660,663,664,675,681,682,683,684,687,691,692,703,709,712 +0395_00057 10,11,12,15,16,17,19,20,21,22,31,32,144,146,147,151,154,179,181,182,256,257,258,259,284,285,286,287,300,309,315,333,340,341,342,345,346,347,352,353,356,358,359,360,366,367,374,376,377,378,379,380,382,385,387,388,389,390,391,392,393,394,397,398,400,401,404,406,407,408,412,417,419,421,426,432,438,439,440,442,443,444,448,450,451,452,454,457,465,473,483,485,486,488,489,492,494,495,496,500,505,507,520,522,524,528,531,536,537,539,541,546,548,550,554,556,561,568,570,572,573,581,583,586,593,594,597,602,603,612,613,614,615,618,622,625,629,637,638,639,640,648,655,657,658,663,664,674,675,681,683,684,691,692,703 +0395_00058 10,11,19,20,21,179,182,284,285,287,309,333,340,342,345,347,348,353,367,368,381,406,407,564,568,572,583,615,618,638,640,662,663,664,680,681,682,690,691,702 +0395_00059 10,11,19,20,284,285,287,309,333,340,342,345,347,353,367,375,381,407,421,441,444,453,536,572,580,582,583,618,638,640,643,680,681,685,690,693 +0395_00060 10,11,12,19,20,284,285,287,309,333,345,353,375,381,407,417,421,435,441,442,444,447,453,491,517,525,554,557,574,583,600,620,641,661,668,672,673,679,680,689,697 +0395_00061 10,11,12,15,16,19,20,21,22,31,32,144,147,179,181,182,256,257,284,285,286,287,300,309,315,333,340,342,345,346,347,352,353,356,359,366,367,371,372,373,374,376,377,380,382,385,388,390,391,392,393,394,397,398,400,401,404,406,407,408,412,417,419,421,426,435,436,440,442,443,444,446,447,448,450,451,452,454,457,465,473,483,485,488,489,492,494,496,503,505,507,517,520,522,524,528,531,536,539,540,541,546,547,550,554,556,561,567,568,572,573,577,581,583,586,593,594,597,602,613,614,615,618,622,625,629,637,638,639,640,644,646,647,648,651,655,657,658,660,663,664,673,674,675,681,682,683,684,691,692,703 +0395_00062 10,11,12,13,19,20,21,144,145,284,285,287,309,333,334,336,340,342,345,347,353,367,375,381,407,417,421,433,435,441,442,444,447,453,491,517,525,536,557,572,574,580,582,583,600,618,620,638,641,642,643,661,668,679,680,681,685,687,689,690,693,697,705,709,710,711,713,841,861,862 +0395_00063 10,11,15,16,19,20,21,22,31,144,147,284,285,286,287,300,309,315,333,340,342,345,346,347,352,353,366,367,391,393,394,406,407,408,412,421,426,440,444,452,457,529,537,541,560,567,568,570,572,583,593,612,613,614,615,618,638,639,640,644,646,647,657,660,663,664,681,682,683,684,691,692,703 +0395_00064 10,11,12,13,19,20,21,22,34,144,145,179,180,186,187,193,194,284,285,287,309,333,334,335,336,340,342,345,347,353,367,375,407,409,459,460,572,583,618,638,640,680,681,689,690,691,697,698,699,700,702,709,710,711,712,713,777,778,798,799,819,820,840,861 +0395_00065 10,11,12,15,16,19,20,21,144,147,179,181,182,256,257,284,285,286,287,300,309,333,334,340,342,345,346,347,352,353,356,357,359,366,367,371,373,374,375,376,377,380,382,385,388,390,391,392,393,394,397,398,400,401,404,406,407,417,419,421,431,436,440,442,443,444,446,447,448,450,451,452,454,465,473,483,485,488,489,492,494,496,505,507,520,522,524,528,531,536,539,541,546,550,554,556,561,568,572,573,577,581,583,586,593,594,597,600,602,613,614,615,618,622,625,629,637,638,639,640,646,647,648,651,655,657,658,663,664,673,674,675,681,683,684,691,692,703 +0395_00066 10,11,12,13,15,19,20,284,285,286,287,300,309,333,339,340,341,342,345,346,347,352,353,366,367,375,394,407,417,435,442,447,491,517,525,529,557,567,572,574,583,600,618,620,638,640,641,644,661,668,679,680,689,697 +0395_00067 10,11,12,13,15,19,20,21,284,285,286,287,333,340,342,345,346,347,352,353,366,367,375,381,391,392,406,421,441,444,453,536,541,567,580,582,583,593,614,615,616,638,640,643,660,680,681,683,685,686,689,690,693,697,699,705 diff --git a/processed_data/0395/0395_gradient.tsv b/processed_data/0395/0395_gradient.tsv new file mode 100644 index 000000000..e9541d368 --- /dev/null +++ b/processed_data/0395/0395_gradient.tsv @@ -0,0 +1,4 @@ +t [min] flow rate [ml/min] A [%] B [%] +0 0.2 98 2 +15 0.2 5 95 +16 0.2 5 95 diff --git a/processed_data/0395/0395_info.tsv b/processed_data/0395/0395_info.tsv new file mode 100644 index 000000000..8512ea0cc --- /dev/null +++ b/processed_data/0395/0395_info.tsv @@ -0,0 +1,2 @@ +id url source comment authors name missing information mail +0395 Dr. Xiaozhuo Chen ST001610 Submitted from Fangyuan Sun. diff --git a/processed_data/0395/0395_metadata.tsv b/processed_data/0395/0395_metadata.tsv new file mode 100644 index 000000000..766599c7d --- /dev/null +++ b/processed_data/0395/0395_metadata.tsv @@ -0,0 +1,2 @@ +id column.name column.usp.code column.length column.id column.particle.size column.temperature column.flowrate column.t0 eluent.A.h2o eluent.A.meoh eluent.A.acn eluent.A.iproh eluent.A.acetone eluent.A.hex eluent.A.chcl3 eluent.A.ch2cl2 eluent.A.hept eluent.A.formic eluent.A.formic.unit eluent.A.acetic eluent.A.acetic.unit eluent.A.trifluoroacetic eluent.A.trifluoroacetic.unit eluent.A.phosphor eluent.A.phosphor.unit eluent.A.nh4ac eluent.A.nh4ac.unit eluent.A.nh4form eluent.A.nh4form.unit eluent.A.nh4carb eluent.A.nh4carb.unit eluent.A.nh4bicarb eluent.A.nh4bicarb.unit eluent.A.nh4f eluent.A.nh4f.unit eluent.A.nh4oh eluent.A.nh4oh.unit eluent.A.trieth eluent.A.trieth.unit eluent.A.triprop eluent.A.triprop.unit eluent.A.tribut eluent.A.tribut.unit eluent.A.nndimethylhex eluent.A.nndimethylhex.unit eluent.A.medronic eluent.A.medronic.unit eluent.A.pH eluent.B.h2o eluent.B.meoh eluent.B.acn eluent.B.iproh eluent.B.acetone eluent.B.hex eluent.B.chcl3 eluent.B.ch2cl2 eluent.B.hept eluent.B.formic eluent.B.formic.unit eluent.B.acetic eluent.B.acetic.unit eluent.B.trifluoroacetic eluent.B.trifluoroacetic.unit eluent.B.phosphor eluent.B.phosphor.unit eluent.B.nh4ac eluent.B.nh4ac.unit eluent.B.nh4form eluent.B.nh4form.unit eluent.B.nh4carb eluent.B.nh4carb.unit eluent.B.nh4bicarb eluent.B.nh4bicarb.unit eluent.B.nh4f eluent.B.nh4f.unit eluent.B.nh4oh eluent.B.nh4oh.unit eluent.B.trieth eluent.B.trieth.unit eluent.B.triprop eluent.B.triprop.unit eluent.B.tribut eluent.B.tribut.unit eluent.B.nndimethylhex eluent.B.nndimethylhex.unit eluent.B.medronic eluent.B.medronic.unit eluent.B.pH eluent.C.h2o eluent.C.meoh eluent.C.acn eluent.C.iproh eluent.C.acetone eluent.C.hex eluent.C.chcl3 eluent.C.ch2cl2 eluent.C.hept eluent.C.formic eluent.C.formic.unit eluent.C.acetic eluent.C.acetic.unit eluent.C.trifluoroacetic eluent.C.trifluoroacetic.unit eluent.C.phosphor eluent.C.phosphor.unit eluent.C.nh4ac eluent.C.nh4ac.unit eluent.C.nh4form eluent.C.nh4form.unit eluent.C.nh4carb eluent.C.nh4carb.unit eluent.C.nh4bicarb eluent.C.nh4bicarb.unit eluent.C.nh4f eluent.C.nh4f.unit eluent.C.nh4oh eluent.C.nh4oh.unit eluent.C.trieth eluent.C.trieth.unit eluent.C.triprop eluent.C.triprop.unit eluent.C.tribut eluent.C.tribut.unit eluent.C.nndimethylhex eluent.C.nndimethylhex.unit eluent.C.medronic eluent.C.medronic.unit eluent.C.pH eluent.D.h2o eluent.D.meoh eluent.D.acn eluent.D.iproh eluent.D.acetone eluent.D.hex eluent.D.chcl3 eluent.D.ch2cl2 eluent.D.hept eluent.D.formic eluent.D.formic.unit eluent.D.acetic eluent.D.acetic.unit eluent.D.trifluoroacetic eluent.D.trifluoroacetic.unit eluent.D.phosphor eluent.D.phosphor.unit eluent.D.nh4ac eluent.D.nh4ac.unit eluent.D.nh4form eluent.D.nh4form.unit eluent.D.nh4carb eluent.D.nh4carb.unit eluent.D.nh4bicarb eluent.D.nh4bicarb.unit eluent.D.nh4f eluent.D.nh4f.unit eluent.D.nh4oh eluent.D.nh4oh.unit eluent.D.trieth eluent.D.trieth.unit eluent.D.triprop eluent.D.triprop.unit eluent.D.tribut eluent.D.tribut.unit eluent.D.nndimethylhex eluent.D.nndimethylhex.unit eluent.D.medronic eluent.D.medronic.unit eluent.D.pH gradient.start.A gradient.start.B gradient.start.C gradient.start.D gradient.end.A gradient.end.B gradient.end.C gradient.end.D +0395 Agilent InfinityLab Poroshell 120 SB-C18 L1 100 2.1 2.7 40 0.2 1.1025 100 0 0 0 0 0 0 0 0 0.1 % 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 100 0 0 0 0 0 0 0 % 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 98 2 0 0 5 95 0 0 diff --git a/processed_data/0395/0395_report_canonical.pdf b/processed_data/0395/0395_report_canonical.pdf new file mode 100644 index 000000000..488e7bd06 Binary files /dev/null and b/processed_data/0395/0395_report_canonical.pdf differ diff --git a/processed_data/0395/0395_report_isomeric.pdf b/processed_data/0395/0395_report_isomeric.pdf new file mode 100644 index 000000000..9aaee402b Binary files /dev/null and b/processed_data/0395/0395_report_isomeric.pdf differ diff --git a/processed_data/0395/0395_rtdata_canonical_success.tsv b/processed_data/0395/0395_rtdata_canonical_success.tsv new file mode 100644 index 000000000..6fdeeb3ed --- /dev/null +++ b/processed_data/0395/0395_rtdata_canonical_success.tsv @@ -0,0 +1,68 @@ +id name formula rt smiles.std inchi.std inchikey.std classyfire.kingdom classyfire.superclass classyfire.class classyfire.subclass classyfire.level5 classyfire.level6 comment +0395_00001 C5H8N2O5 1.092416667 C(C(C(=O)O)NC(=O)N)C(=O)O InChI=1S/C5H8N2O5/c6-5(12)7-2(4(10)11)1-3(8)9/h2H,1H2,(H,8,9)(H,10,11)(H3,6,7,12) HLKXYZVTANABHZ-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0395_00002 C6H14N4O2 1.092416667 C(CC(C(=O)O)N)CN=C(N)N InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10) ODKSFYDXXFIFQN-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0395_00003 C6H14N2O2 1.135783333 C(CCN)CC(C(=O)O)N InChI=1S/C6H14N2O2/c7-4-2-1-3-5(8)6(9)10/h5H,1-4,7-8H2,(H,9,10) KDXKERNSBIXSRK-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0395_00004 C9H15N2O14P3 1.171483333 C1C(C(OC1N2C=CC(=O)NC2=O)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O InChI=1S/C9H15N2O14P3/c12-5-3-8(11-2-1-7(13)10-9(11)14)23-6(5)4-22-27(18,19)25-28(20,21)24-26(15,16)17/h1-2,5-6,8,12H,3-4H2,(H,18,19)(H,20,21)(H,10,13,14)(H2,15,16,17) AHCYMLUZIRLXAA-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Nucleosides, nucleotides, and analogues (CHEMONTID:0000289) Pyrimidine nucleotides (CHEMONTID:0001509) Pyrimidine deoxyribonucleotides (CHEMONTID:0002148) Pyrimidine deoxyribonucleoside triphosphates (CHEMONTID:0002153) Pyrimidine 2'-deoxyribonucleoside triphosphates (CHEMONTID:0002162) +0395_00005 C6H9N3O2 1.2409 C1=C(NC=N1)CC(C(=O)O)N InChI=1S/C6H9N3O2/c7-5(6(10)11)1-4-2-8-3-9-4/h2-3,5H,1,7H2,(H,8,9)(H,10,11) HNDVDQJCIGZPNO-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0395_00006 C10H16N5O13P3 1.2409 C1C(C(OC1N2C=NC3=C2N=C(NC3=O)N)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O InChI=1S/C10H16N5O13P3/c11-10-13-8-7(9(17)14-10)12-3-15(8)6-1-4(16)5(26-6)2-25-30(21,22)28-31(23,24)27-29(18,19)20/h3-6,16H,1-2H2,(H,21,22)(H,23,24)(H2,18,19,20)(H3,11,13,14,17) HAAZLUGHYHWQIW-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Nucleosides, nucleotides, and analogues (CHEMONTID:0000289) Purine nucleotides (CHEMONTID:0001506) Purine deoxyribonucleotides (CHEMONTID:0002134) Purine deoxyribonucleoside triphosphates (CHEMONTID:0002137) Purine 2'-deoxyribonucleoside triphosphates (CHEMONTID:0002145) +0395_00007 C3H7O6P 1.271183333 C(C(=O)COP(=O)(O)O)O InChI=1S/C3H7O6P/c4-1-3(5)2-9-10(6,7)8/h4H,1-2H2,(H2,6,7,8) GNGACRATGGDKBX-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbohydrates and carbohydrate conjugates (CHEMONTID:0000011) Monosaccharides (CHEMONTID:0001540) Monosaccharide phosphates (CHEMONTID:0001541) +0395_00008 C5H10N2O3 1.271183333 C(CC(=O)N)C(C(=O)O)N InChI=1S/C5H10N2O3/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H2,7,8)(H,9,10) ZDXPYRJPNDTMRX-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0395_00009 C4H8O3 1.271183333 CC(CC(=O)O)O InChI=1S/C4H8O3/c1-3(5)2-4(6)7/h3,5H,2H2,1H3,(H,6,7) WHBMMWSBFZVSSR-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Hydroxy acids and derivatives (CHEMONTID:0000472) Beta hydroxy acids and derivatives (CHEMONTID:0001713) NA (NA) NA (NA) +0395_00010 C3H8NO6P 1.305366667 C(C(C(=O)O)N)OP(=O)(O)O InChI=1S/C3H8NO6P/c4-2(3(5)6)1-10-11(7,8)9/h2H,1,4H2,(H,5,6)(H2,7,8,9) BZQFBWGGLXLEPQ-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0395_00011 C10H15N4O9P 1.339 C1=NC(=C(N1C2C(C(C(O2)COP(=O)(O)O)O)O)NC=O)C(=O)N InChI=1S/C10H15N4O9P/c11-8(18)5-9(13-3-15)14(2-12-5)10-7(17)6(16)4(23-10)1-22-24(19,20)21/h2-4,6-7,10,16-17H,1H2,(H2,11,18)(H,13,15)(H2,19,20,21) ABCOOORLYAOBOZ-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Nucleosides, nucleotides, and analogues (CHEMONTID:0000289) Imidazole ribonucleosides and ribonucleotides (CHEMONTID:0001997) 1-ribosyl-imidazolecarboxamides (CHEMONTID:0001420) NA (NA) NA (NA) +0395_00012 C4H7NO4 1.339 C(C(C(=O)O)N)C(=O)O InChI=1S/C4H7NO4/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H,6,7)(H,8,9) CKLJMWTZIZZHCS-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0395_00013 C6H13O9P 1.339 C(C(C(C(C(=O)CO)O)O)O)OP(=O)(O)O InChI=1S/C6H13O9P/c7-1-3(8)5(10)6(11)4(9)2-15-16(12,13)14/h4-7,9-11H,1-2H2,(H2,12,13,14) GSXOAOHZAIYLCY-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbohydrates and carbohydrate conjugates (CHEMONTID:0000011) Monosaccharides (CHEMONTID:0001540) Hexoses (CHEMONTID:0001498) +0395_00014 C6H13O9P 1.3748 C(C1C(C(C(C(O1)O)O)O)O)OP(=O)(O)O InChI=1S/C6H13O9P/c7-3-2(1-14-16(11,12)13)15-6(10)5(9)4(3)8/h2-10H,1H2,(H2,11,12,13) NBSCHQHZLSJFNQ-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbohydrates and carbohydrate conjugates (CHEMONTID:0000011) Monosaccharides (CHEMONTID:0001540) Hexoses (CHEMONTID:0001498) +0395_00015 C8H16NO9P 1.3748 CC(=O)NC1C(C(C(OC1O)COP(=O)(O)O)O)O InChI=1S/C8H16NO9P/c1-3(10)9-5-7(12)6(11)4(18-8(5)13)2-17-19(14,15)16/h4-8,11-13H,2H2,1H3,(H,9,10)(H2,14,15,16) BRGMHAYQAZFZDJ-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbohydrates and carbohydrate conjugates (CHEMONTID:0000011) Aminosaccharides (CHEMONTID:0003305) Amino sugars (CHEMONTID:0001148) +0395_00016 C9H10O5 1.3748 COC1=C(C=CC(=C1)C(C(=O)O)O)O InChI=1S/C9H10O5/c1-14-7-4-5(2-3-6(7)10)8(11)9(12)13/h2-4,8,10-11H,1H3,(H,12,13) CGQCWMIAEPEHNQ-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Phenols (CHEMONTID:0000134) Methoxyphenols (CHEMONTID:0000190) NA (NA) NA (NA) +0395_00017 C5H9NO2 1.407383333 C1CC(NC1)C(=O)O InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8) ONIBWKKTOPOVIA-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0395_00018 C7H19N3 1.4458 C(CCNCCCN)CN InChI=1S/C7H19N3/c8-4-1-2-6-10-7-3-5-9/h10H,1-9H2 ATHGHQPFGPMSJY-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic nitrogen compounds (CHEMONTID:0004707) Organonitrogen compounds (CHEMONTID:0000278) Amines (CHEMONTID:0002449) Secondary amines (CHEMONTID:0002451) Dialkylamines (CHEMONTID:0002228) +0395_00019 C3H6O2 1.4843 CC(C=O)O InChI=1S/C3H6O2/c1-3(5)2-4/h2-3,5H,1H3 BSABBBMNWQWLLU-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbonyl compounds (CHEMONTID:0001831) Aldehydes (CHEMONTID:0000124) Alpha-hydroxyaldehydes (CHEMONTID:0003675) +0395_00020 C6H12O 1.620333333 CC(C)CCC=O InChI=1S/C6H12O/c1-6(2)4-3-5-7/h5-6H,3-4H2,1-2H3 JGEGJYXHCFUMJF-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbonyl compounds (CHEMONTID:0001831) Aldehydes (CHEMONTID:0000124) Alpha-hydrogen aldehydes (CHEMONTID:0002434) +0395_00021 C9H8O3 1.620333333 C1=CC=C(C=C1)CC(=O)C(=O)O InChI=1S/C9H8O3/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5H,6H2,(H,11,12) BTNMPGBKDVTSJY-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Phenylpyruvic acid derivatives (CHEMONTID:0001276) NA (NA) NA (NA) +0395_00022 C5H8O2 1.620333333 CCC(=C)C(=O)O InChI=1S/C5H8O2/c1-3-4(2)5(6)7/h2-3H2,1H3,(H,6,7) WROUWQQRXUBECT-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Fatty Acyls (CHEMONTID:0003909) Fatty acids and conjugates (CHEMONTID:0000262) Branched fatty acids (CHEMONTID:0000338) NA (NA) +0395_00023 C6H13NO5 1.620333333 C(C1C(C(C(C(O1)O)N)O)O)O InChI=1S/C6H13NO5/c7-3-5(10)4(9)2(1-8)12-6(3)11/h2-6,8-11H,1,7H2 MSWZFWKMSRAUBD-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbohydrates and carbohydrate conjugates (CHEMONTID:0000011) Monosaccharides (CHEMONTID:0001540) Hexoses (CHEMONTID:0001498) +0395_00024 C10H17N3O6S 2.099616667 C(CC(=O)NC(CS)C(=O)NCC(=O)O)C(C(=O)O)N InChI=1S/C10H17N3O6S/c11-5(10(18)19)1-2-7(14)13-6(4-20)9(17)12-3-8(15)16/h5-6,20H,1-4,11H2,(H,12,17)(H,13,14)(H,15,16)(H,18,19) RWSXRVCMGQZWBV-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Peptides (CHEMONTID:0000348) Oligopeptides (CHEMONTID:0004831) +0395_00025 C52H99NO13 2.3587 CCCCCCCCCCCCCCCCCCCCCC(=O)NC(COC1C(C(C(C(O1)CO)OC2C(C(C(C(O2)CO)O)O)O)O)O)C(C=CCCCCCCCCCCCCC)O InChI=1S/C52H99NO13/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-24-26-28-30-32-34-36-44(57)53-40(41(56)35-33-31-29-27-25-23-16-14-12-10-8-6-4-2)39-63-51-49(62)47(60)50(43(38-55)65-51)66-52-48(61)46(59)45(58)42(37-54)64-52/h33,35,40-43,45-52,54-56,58-62H,3-32,34,36-39H2,1-2H3,(H,53,57) QYWVASPEUXEHSY-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Sphingolipids (CHEMONTID:0000257) Glycosphingolipids (CHEMONTID:0003258) NA (NA) NA (NA) +0395_00026 C6H6N2O 2.4617 C1=CC(=CN=C1)C(=O)N InChI=1S/C6H6N2O/c7-6(9)5-2-1-3-8-4-5/h1-4H,(H2,7,9) DFPAKSUCGFBDDF-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Pyridines and derivatives (CHEMONTID:0000089) Pyridinecarboxylic acids and derivatives (CHEMONTID:0001322) Pyridinecarboxamides (CHEMONTID:0001326) Nicotinamides (CHEMONTID:0002253) +0395_00027 C5H7NO3 2.5066 C1C(C=NC1C(=O)O)O InChI=1S/C5H7NO3/c7-3-1-4(5(8)9)6-2-3/h2-4,7H,1H2,(H,8,9) WFOFKRKDDKGRIK-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0395_00028 C5H4N4O 2.5066 C1=NC2=C(N1)C(=O)NC=N2 InChI=1S/C5H4N4O/c10-5-3-4(7-1-6-3)8-2-9-5/h1-2H,(H2,6,7,8,9,10) FDGQSTZJBFJUBT-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Imidazopyrimidines (CHEMONTID:0001797) Purines and purine derivatives (CHEMONTID:0000245) Purinones (CHEMONTID:0000597) Hypoxanthines (CHEMONTID:0000246) +0395_00029 C3H4O3 2.5066 CC(=O)C(=O)O InChI=1S/C3H4O3/c1-2(4)3(5)6/h1H3,(H,5,6) LCTONWCANYUPML-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Keto acids and derivatives (CHEMONTID:0000389) Alpha-keto acids and derivatives (CHEMONTID:0001113) NA (NA) NA (NA) +0395_00030 C20H32N6O12S2 2.865133333 C(CC(=O)NC(CSSCC(C(=O)NCC(=O)O)NC(=O)CCC(C(=O)O)N)C(=O)NCC(=O)O)C(C(=O)O)N InChI=1S/C20H32N6O12S2/c21-9(19(35)36)1-3-13(27)25-11(17(33)23-5-15(29)30)7-39-40-8-12(18(34)24-6-16(31)32)26-14(28)4-2-10(22)20(37)38/h9-12H,1-8,21-22H2,(H,23,33)(H,24,34)(H,25,27)(H,26,28)(H,29,30)(H,31,32)(H,35,36)(H,37,38) YPZRWBKMTBYPTK-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Peptides (CHEMONTID:0000348) Oligopeptides (CHEMONTID:0004831) +0395_00031 C10H15N5O10P2 2.865133333 C1=NC(=C2C(=N1)N(C=N2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)O)O)O)N InChI=1S/C10H15N5O10P2/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(24-10)1-23-27(21,22)25-26(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H2,11,12,13)(H2,18,19,20) XTWYTFMLZFPYCI-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Nucleosides, nucleotides, and analogues (CHEMONTID:0000289) Purine nucleotides (CHEMONTID:0001506) Purine ribonucleotides (CHEMONTID:0001544) Purine ribonucleoside diphosphates (CHEMONTID:0001618) NA (NA) +0395_00032 C2H5NO2 2.865133333 C(C(=O)O)N InChI=1S/C2H5NO2/c3-1-2(4)5/h1,3H2,(H,4,5) DHMQDGOQFOQNFH-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0395_00033 C6H13NO2 2.94045 CCC(C)C(C(=O)O)N InChI=1S/C6H13NO2/c1-3-4(2)5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9) AGPKZVBTJJNPAG-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0395_00034 C8H15NO6 2.94045 CC(=O)NC1C(C(C(OC1O)CO)O)O InChI=1S/C8H15NO6/c1-3(11)9-5-7(13)6(12)4(2-10)15-8(5)14/h4-8,10,12-14H,2H2,1H3,(H,9,11) OVRNDRQMDRJTHS-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbohydrates and carbohydrate conjugates (CHEMONTID:0000011) Aminosaccharides (CHEMONTID:0003305) Amino sugars (CHEMONTID:0001148) +0395_00035 C3H6O3 3.366883333 CC(C(=O)O)O InChI=1S/C3H6O3/c1-2(4)3(5)6/h2,4H,1H3,(H,5,6) JVTAAEKCZFNVCJ-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Hydroxy acids and derivatives (CHEMONTID:0000472) Alpha hydroxy acids and derivatives (CHEMONTID:0001359) NA (NA) NA (NA) +0395_00036 C3H8O3 3.75675 C(C(CO)O)O InChI=1S/C3H8O3/c4-1-3(6)2-5/h3-6H,1-2H2 PEDCQBHIVMGVHV-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen 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InChI=1S/C12H22O11/c13-1-4-6(16)8(18)9(19)11(21-4)23-12(3-15)10(20)7(17)5(2-14)22-12/h4-11,13-20H,1-3H2 CZMRCDWAGMRECN-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbohydrates and carbohydrate conjugates (CHEMONTID:0000011) Glycosyl compounds (CHEMONTID:0002105) O-glycosyl compounds (CHEMONTID:0002207) +0395_00039 C9H13N3O4 4.10195 C1C(C(OC1N2C=CC(=NC2=O)N)CO)O InChI=1S/C9H13N3O4/c10-7-1-2-12(9(15)11-7)8-3-5(14)6(4-13)16-8/h1-2,5-6,8,13-14H,3-4H2,(H2,10,11,15) CKTSBUTUHBMZGZ-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Nucleosides, nucleotides, and analogues (CHEMONTID:0000289) Pyrimidine nucleosides (CHEMONTID:0000480) Pyrimidine 2'-deoxyribonucleosides (CHEMONTID:0002180) NA (NA) NA (NA) +0395_00040 C4H6O5 4.445383333 C(C(C(=O)O)O)C(=O)O InChI=1S/C4H6O5/c5-2(4(8)9)1-3(6)7/h2,5H,1H2,(H,6,7)(H,8,9) BJEPYKJPYRNKOW-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and 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compounds (CHEMONTID:0000000) Nucleosides, nucleotides, and analogues (CHEMONTID:0000289) Purine nucleosides (CHEMONTID:0000479) NA (NA) NA (NA) NA (NA) +0395_00043 C10H13N5O4 5.185816667 C1C(C(OC1N2C=NC3=C2N=C(NC3=O)N)CO)O InChI=1S/C10H13N5O4/c11-10-13-8-7(9(18)14-10)12-3-15(8)6-1-4(17)5(2-16)19-6/h3-6,16-17H,1-2H2,(H3,11,13,14,18) YKBGVTZYEHREMT-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Nucleosides, nucleotides, and analogues (CHEMONTID:0000289) Purine nucleosides (CHEMONTID:0000479) Purine 2'-deoxyribonucleosides (CHEMONTID:0002177) NA (NA) NA (NA) +0395_00044 C17H27N3O17P2 5.465783333 CC(=O)NC1C(C(C(OC1OP(=O)(O)OP(=O)(O)OCC2C(C(C(O2)N3C=CC(=O)NC3=O)O)O)CO)O)O InChI=1S/C17H27N3O17P2/c1-6(22)18-10-13(26)11(24)7(4-21)35-16(10)36-39(31,32)37-38(29,30)33-5-8-12(25)14(27)15(34-8)20-3-2-9(23)19-17(20)28/h2-3,7-8,10-16,21,24-27H,4-5H2,1H3,(H,18,22)(H,29,30)(H,31,32)(H,19,23,28) LFTYTUAZOPRMMI-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Nucleosides, nucleotides, and analogues (CHEMONTID:0000289) Pyrimidine nucleotides (CHEMONTID:0001509) Pyrimidine nucleotide sugars (CHEMONTID:0001296) NA (NA) NA (NA) +0395_00045 C6H13NO2 6.012716667 CC(C)CC(C(=O)O)N InChI=1S/C6H13NO2/c1-4(2)3-5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9) ROHFNLRQFUQHCH-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0395_00046 C12H24O3 6.115133333 CCCCCCCCCC(CC(=O)O)O InChI=1S/C12H24O3/c1-2-3-4-5-6-7-8-9-11(13)10-12(14)15/h11,13H,2-10H2,1H3,(H,14,15) MUCMKTPAZLSKTL-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Hydroxy acids and derivatives (CHEMONTID:0000472) Medium-chain hydroxy acids and derivatives (CHEMONTID:0000299) NA (NA) NA (NA) +0395_00047 C19H26O3 6.368833333 CC12CCC3C(C1CCC2=O)CCC4=CC(=O)CCC34CO InChI=1S/C19H26O3/c1-18-8-7-16-14(15(18)4-5-17(18)22)3-2-12-10-13(21)6-9-19(12,16)11-20/h10,14-16,20H,2-9,11H2,1H3 XGUHPTGEXRHMQQ-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Steroids and steroid derivatives (CHEMONTID:0000258) Androstane steroids (CHEMONTID:0003568) Androgens and derivatives (CHEMONTID:0001467) NA (NA) +0395_00048 C4H6O4 6.530083333 C(CC(=O)O)C(=O)O InChI=1S/C4H6O4/c5-3(6)1-2-4(7)8/h1-2H2,(H,5,6)(H,7,8) KDYFGRWQOYBRFD-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Dicarboxylic acids and derivatives (CHEMONTID:0000346) NA (NA) NA (NA) +0395_00049 C4H6O2 8.127366667 CC=CC(=O)O InChI=1S/C4H6O2/c1-2-3-4(5)6/h2-3H,1H3,(H,5,6) LDHQCZJRKDOVOX-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Fatty Acyls (CHEMONTID:0003909) 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(CHEMONTID:0001997) 1-ribosyl-imidazolecarboxamides (CHEMONTID:0001420) NA (NA) NA (NA) +0395_00052 C21H30N7O17P3 8.580266667 C1C=CN(C=C1C(=O)N)C2C(C(C(O2)COP(=O)(O)OP(=O)(O)OCC3C(C(C(O3)N4C=NC5=C(N=CN=C54)N)OP(=O)(O)O)O)O)O InChI=1S/C21H30N7O17P3/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(44-46(33,34)35)14(30)11(43-21)6-41-48(38,39)45-47(36,37)40-5-10-13(29)15(31)20(42-10)27-3-1-2-9(4-27)18(23)32/h1,3-4,7-8,10-11,13-16,20-21,29-31H,2,5-6H2,(H2,23,32)(H,36,37)(H,38,39)(H2,22,24,25)(H2,33,34,35) ACFIXJIJDZMPPO-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Nucleosides, nucleotides, and analogues (CHEMONTID:0000289) (5'->5')-dinucleotides (CHEMONTID:0003468) NA (NA) NA (NA) NA (NA) +0395_00053 C25H40N2O6S 8.907783333 CCCCCC=CCC=CC=CC=CC(C(CCCC(=O)O)O)SCC(C(=O)NCC(=O)O)N InChI=1S/C25H40N2O6S/c1-2-3-4-5-6-7-8-9-10-11-12-13-16-22(21(28)15-14-17-23(29)30)34-19-20(26)25(33)27-18-24(31)32/h6-7,9-13,16,20-22,28H,2-5,8,14-15,17-19,26H2,1H3,(H,27,33)(H,29,30)(H,31,32) YEESKJGWJFYOOK-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Fatty Acyls (CHEMONTID:0003909) Eicosanoids (CHEMONTID:0000513) Leukotrienes (CHEMONTID:0000515) NA (NA) +0395_00054 C10H13N4O8P 9.392733333 C1=NC2=C(C(=O)N1)N=CN2C3C(C(C(O3)COP(=O)(O)O)O)O InChI=1S/C10H13N4O8P/c15-6-4(1-21-23(18,19)20)22-10(7(6)16)14-3-13-5-8(14)11-2-12-9(5)17/h2-4,6-7,10,15-16H,1H2,(H,11,12,17)(H2,18,19,20) GRSZFWQUAKGDAV-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Nucleosides, nucleotides, and analogues (CHEMONTID:0000289) Purine nucleotides (CHEMONTID:0001506) Purine ribonucleotides (CHEMONTID:0001544) Purine ribonucleoside monophosphates (CHEMONTID:0001617) NA (NA) +0395_00055 C9H15N2O15P3 10.06956667 C1=CN(C(=O)NC1=O)C2C(C(C(O2)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O InChI=1S/C9H15N2O15P3/c12-5-1-2-11(9(15)10-5)8-7(14)6(13)4(24-8)3-23-28(19,20)26-29(21,22)25-27(16,17)18/h1-2,4,6-8,13-14H,3H2,(H,19,20)(H,21,22)(H,10,12,15)(H2,16,17,18) PGAVKCOVUIYSFO-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Nucleosides, nucleotides, and analogues (CHEMONTID:0000289) Pyrimidine nucleotides (CHEMONTID:0001509) Pyrimidine ribonucleotides (CHEMONTID:0002147) Pyrimidine ribonucleoside triphosphates (CHEMONTID:0001622) NA (NA) +0395_00056 C23H38N7O17P3S 11.71331667 CC(=O)SCCNC(=O)CCNC(=O)C(C(C)(C)COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O InChI=1S/C23H38N7O17P3S/c1-12(31)51-7-6-25-14(32)4-5-26-21(35)18(34)23(2,3)9-44-50(41,42)47-49(39,40)43-8-13-17(46-48(36,37)38)16(33)22(45-13)30-11-29-15-19(24)27-10-28-20(15)30/h10-11,13,16-18,22,33-34H,4-9H2,1-3H3,(H,25,32)(H,26,35)(H,39,40)(H,41,42)(H2,24,27,28)(H2,36,37,38) ZSLZBFCDCINBPY-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Fatty Acyls (CHEMONTID:0003909) Fatty acyl thioesters (CHEMONTID:0003327) Acyl CoAs (CHEMONTID:0001090) NA (NA) +0395_00057 C10H15N5O10P2 11.74543333 C1C(C(OC1N2C=NC3=C2N=C(NC3=O)N)COP(=O)(O)OP(=O)(O)O)O InChI=1S/C10H15N5O10P2/c11-10-13-8-7(9(17)14-10)12-3-15(8)6-1-4(16)5(24-6)2-23-27(21,22)25-26(18,19)20/h3-6,16H,1-2H2,(H,21,22)(H2,18,19,20)(H3,11,13,14,17) CIKGWCTVFSRMJU-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Nucleosides, nucleotides, and analogues (CHEMONTID:0000289) Purine nucleotides (CHEMONTID:0001506) Purine deoxyribonucleotides (CHEMONTID:0002134) Purine deoxyribonucleoside diphosphates (CHEMONTID:0002136) Purine 2'-deoxyribonucleoside diphosphates (CHEMONTID:0002139) +0395_00058 C6H12O6 11.97116667 C(C1C(C(C(C(O1)O)O)O)O)O InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2 WQZGKKKJIJFFOK-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbohydrates and carbohydrate conjugates (CHEMONTID:0000011) Monosaccharides (CHEMONTID:0001540) Hexoses (CHEMONTID:0001498) +0395_00059 C6H12O3 12.4397 CCCC(CC(=O)O)O InChI=1S/C6H12O3/c1-2-3-5(7)4-6(8)9/h5,7H,2-4H2,1H3,(H,8,9) HPMGFDVTYHWBAG-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Hydroxy acids and derivatives (CHEMONTID:0000472) Medium-chain hydroxy acids and derivatives (CHEMONTID:0000299) NA (NA) NA (NA) +0395_00060 C12H22O2 12.69 CCCCCCCCCC=CC(=O)O InChI=1S/C12H22O2/c1-2-3-4-5-6-7-8-9-10-11-12(13)14/h10-11H,2-9H2,1H3,(H,13,14) PAWGRNGPMLVJQH-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Fatty Acyls (CHEMONTID:0003909) Fatty acids and conjugates (CHEMONTID:0000262) Medium-chain fatty acids (CHEMONTID:0003086) NA (NA) +0395_00061 C9H14N2O12P2 12.9665 C1=CN(C(=O)NC1=O)C2C(C(C(O2)COP(=O)(O)OP(=O)(O)O)O)O InChI=1S/C9H14N2O12P2/c12-5-1-2-11(9(15)10-5)8-7(14)6(13)4(22-8)3-21-25(19,20)23-24(16,17)18/h1-2,4,6-8,13-14H,3H2,(H,19,20)(H,10,12,15)(H2,16,17,18) XCCTYIAWTASOJW-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Nucleosides, nucleotides, and analogues (CHEMONTID:0000289) Pyrimidine nucleotides (CHEMONTID:0001509) Pyrimidine ribonucleotides (CHEMONTID:0002147) Pyrimidine ribonucleoside diphosphates (CHEMONTID:0001621) NA (NA) +0395_00062 C20H32O5 13.26108333 CCCCCC(C=CC1C(CC(=O)C1CC=CCCCC(=O)O)O)O InChI=1S/C20H32O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,12-13,15-17,19,21,23H,2-3,5-6,8-11,14H2,1H3,(H,24,25) XEYBRNLFEZDVAW-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Fatty Acyls (CHEMONTID:0003909) Eicosanoids (CHEMONTID:0000513) Prostaglandins and related compounds (CHEMONTID:0000514) NA (NA) +0395_00063 C7H15N2O8P 13.46323333 C(C1C(C(C(O1)NC(=O)CN)O)O)OP(=O)(O)O InChI=1S/C7H15N2O8P/c8-1-4(10)9-7-6(12)5(11)3(17-7)2-16-18(13,14)15/h3,5-7,11-12H,1-2,8H2,(H,9,10)(H2,13,14,15) OBQMLSFOUZUIOB-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Nucleosides, nucleotides, and analogues (CHEMONTID:0000289) Glycinamide ribonucleotides (CHEMONTID:0001014) NA (NA) NA (NA) NA (NA) +0395_00064 C27H48O8S 14.67288333 CC(CCCC(CO)COS(=O)(=O)O)C1CCC2C1(C(CC3C2C(CC4C3(CCC(C4)O)C)O)O)C InChI=1S/C27H48O8S/c1-16(5-4-6-17(14-28)15-35-36(32,33)34)20-7-8-21-25-22(13-24(31)27(20,21)3)26(2)10-9-19(29)11-18(26)12-23(25)30/h16-25,28-31H,4-15H2,1-3H3,(H,32,33,34) KAOLEMQCYWHOJQ-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Steroids and steroid derivatives (CHEMONTID:0000258) Bile acids, alcohols and derivatives (CHEMONTID:0001445) Hydroxy bile acids, alcohols and derivatives (CHEMONTID:0002194) Tetrahydroxy bile acids, alcohols and derivatives (CHEMONTID:0001110) +0395_00065 C10H14N2O5 14.72423333 CC1=CN(C(=O)NC1=O)C2CC(C(O2)CO)O InChI=1S/C10H14N2O5/c1-5-3-12(10(16)11-9(5)15)8-2-6(14)7(4-13)17-8/h3,6-8,13-14H,2,4H2,1H3,(H,11,15,16) IQFYYKKMVGJFEH-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Nucleosides, nucleotides, and analogues (CHEMONTID:0000289) Pyrimidine nucleosides (CHEMONTID:0000480) Pyrimidine 2'-deoxyribonucleosides (CHEMONTID:0002180) NA (NA) NA (NA) +0395_00066 C18H37NO2 15.06281667 CCCCCCCCCCCCCC=CC(C(CO)N)O InChI=1S/C18H37NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(21)17(19)16-20/h14-15,17-18,20-21H,2-13,16,19H2,1H3 WWUZIQQURGPMPG-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic nitrogen compounds (CHEMONTID:0004707) Organonitrogen compounds (CHEMONTID:0000278) Amines (CHEMONTID:0002449) Alkanolamines (CHEMONTID:0002460) 1,2-aminoalcohols (CHEMONTID:0001897) +0395_00067 C23H45NO4 15.62601667 CCCCCCCCCCCCCCCC(=O)OC(CC(=O)[O-])C[N+](C)(C)C InChI=1S/C23H45NO4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23(27)28-21(19-22(25)26)20-24(2,3)4/h21H,5-20H2,1-4H3 XOMRRQXKHMYMOC-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Fatty Acyls (CHEMONTID:0003909) Fatty acid esters (CHEMONTID:0000324) Acyl carnitines (CHEMONTID:0001095) NA (NA) diff --git a/processed_data/0395/0395_rtdata_isomeric_success.tsv b/processed_data/0395/0395_rtdata_isomeric_success.tsv new file mode 100644 index 000000000..845be0236 --- /dev/null +++ b/processed_data/0395/0395_rtdata_isomeric_success.tsv @@ -0,0 +1,68 @@ +id name formula rt smiles.std inchi.std inchikey.std classyfire.kingdom classyfire.superclass classyfire.class classyfire.subclass classyfire.level5 classyfire.level6 comment +0395_00001 C5H8N2O5 1.092416667 C([C@@H](C(=O)O)NC(=O)N)C(=O)O InChI=1S/C5H8N2O5/c6-5(12)7-2(4(10)11)1-3(8)9/h2H,1H2,(H,8,9)(H,10,11)(H3,6,7,12)/t2-/m0/s1 HLKXYZVTANABHZ-REOHCLBHSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0395_00002 C6H14N4O2 1.092416667 C(C[C@@H](C(=O)O)N)CN=C(N)N InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/m0/s1 ODKSFYDXXFIFQN-BYPYZUCNSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0395_00003 C6H14N2O2 1.135783333 C(CCN)C[C@@H](C(=O)O)N InChI=1S/C6H14N2O2/c7-4-2-1-3-5(8)6(9)10/h5H,1-4,7-8H2,(H,9,10)/t5-/m0/s1 KDXKERNSBIXSRK-YFKPBYRVSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0395_00004 C9H15N2O14P3 1.171483333 C1[C@@H]([C@H](O[C@H]1N2C=CC(=O)NC2=O)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O InChI=1S/C9H15N2O14P3/c12-5-3-8(11-2-1-7(13)10-9(11)14)23-6(5)4-22-27(18,19)25-28(20,21)24-26(15,16)17/h1-2,5-6,8,12H,3-4H2,(H,18,19)(H,20,21)(H,10,13,14)(H2,15,16,17)/t5-,6+,8+/m0/s1 AHCYMLUZIRLXAA-SHYZEUOFSA-N Organic compounds (CHEMONTID:0000000) Nucleosides, nucleotides, and analogues (CHEMONTID:0000289) Pyrimidine nucleotides (CHEMONTID:0001509) Pyrimidine deoxyribonucleotides (CHEMONTID:0002148) Pyrimidine deoxyribonucleoside triphosphates (CHEMONTID:0002153) Pyrimidine 2'-deoxyribonucleoside triphosphates (CHEMONTID:0002162) +0395_00005 C6H9N3O2 1.2409 C1=C(NC=N1)C[C@@H](C(=O)O)N InChI=1S/C6H9N3O2/c7-5(6(10)11)1-4-2-8-3-9-4/h2-3,5H,1,7H2,(H,8,9)(H,10,11)/t5-/m0/s1 HNDVDQJCIGZPNO-YFKPBYRVSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0395_00006 C10H16N5O13P3 1.2409 C1[C@@H]([C@H](O[C@H]1N2C=NC3=C2N=C(NC3=O)N)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O InChI=1S/C10H16N5O13P3/c11-10-13-8-7(9(17)14-10)12-3-15(8)6-1-4(16)5(26-6)2-25-30(21,22)28-31(23,24)27-29(18,19)20/h3-6,16H,1-2H2,(H,21,22)(H,23,24)(H2,18,19,20)(H3,11,13,14,17)/t4-,5+,6+/m0/s1 HAAZLUGHYHWQIW-KVQBGUIXSA-N Organic compounds (CHEMONTID:0000000) Nucleosides, nucleotides, and analogues (CHEMONTID:0000289) Purine nucleotides (CHEMONTID:0001506) Purine deoxyribonucleotides (CHEMONTID:0002134) Purine deoxyribonucleoside triphosphates (CHEMONTID:0002137) Purine 2'-deoxyribonucleoside triphosphates (CHEMONTID:0002145) +0395_00007 C3H7O6P 1.271183333 C(C(=O)COP(=O)(O)O)O InChI=1S/C3H7O6P/c4-1-3(5)2-9-10(6,7)8/h4H,1-2H2,(H2,6,7,8) GNGACRATGGDKBX-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbohydrates and carbohydrate conjugates (CHEMONTID:0000011) Monosaccharides (CHEMONTID:0001540) Monosaccharide phosphates (CHEMONTID:0001541) +0395_00008 C5H10N2O3 1.271183333 C(CC(=O)N)[C@@H](C(=O)O)N InChI=1S/C5H10N2O3/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H2,7,8)(H,9,10)/t3-/m0/s1 ZDXPYRJPNDTMRX-VKHMYHEASA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0395_00009 C4H8O3 1.271183333 C[C@H](CC(=O)O)O InChI=1S/C4H8O3/c1-3(5)2-4(6)7/h3,5H,2H2,1H3,(H,6,7)/t3-/m1/s1 WHBMMWSBFZVSSR-GSVOUGTGSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Hydroxy acids and derivatives (CHEMONTID:0000472) Beta hydroxy acids and derivatives (CHEMONTID:0001713) NA (NA) NA (NA) +0395_00010 C3H8NO6P 1.305366667 C([C@@H](C(=O)O)N)OP(=O)(O)O InChI=1S/C3H8NO6P/c4-2(3(5)6)1-10-11(7,8)9/h2H,1,4H2,(H,5,6)(H2,7,8,9)/t2-/m0/s1 BZQFBWGGLXLEPQ-REOHCLBHSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0395_00011 C10H15N4O9P 1.339 C1=NC(=C(N1[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)O)O)O)NC=O)C(=O)N InChI=1S/C10H15N4O9P/c11-8(18)5-9(13-3-15)14(2-12-5)10-7(17)6(16)4(23-10)1-22-24(19,20)21/h2-4,6-7,10,16-17H,1H2,(H2,11,18)(H,13,15)(H2,19,20,21)/t4-,6-,7-,10-/m1/s1 ABCOOORLYAOBOZ-KQYNXXCUSA-N Organic compounds (CHEMONTID:0000000) Nucleosides, nucleotides, and analogues (CHEMONTID:0000289) Imidazole ribonucleosides and ribonucleotides (CHEMONTID:0001997) 1-ribosyl-imidazolecarboxamides (CHEMONTID:0001420) NA (NA) NA (NA) +0395_00012 C4H7NO4 1.339 C([C@@H](C(=O)O)N)C(=O)O InChI=1S/C4H7NO4/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H,6,7)(H,8,9)/t2-/m0/s1 CKLJMWTZIZZHCS-REOHCLBHSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0395_00013 C6H13O9P 1.339 C([C@H]([C@H]([C@@H](C(=O)CO)O)O)O)OP(=O)(O)O InChI=1S/C6H13O9P/c7-1-3(8)5(10)6(11)4(9)2-15-16(12,13)14/h4-7,9-11H,1-2H2,(H2,12,13,14)/t4-,5-,6-/m1/s1 GSXOAOHZAIYLCY-HSUXUTPPSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbohydrates and carbohydrate conjugates (CHEMONTID:0000011) Monosaccharides (CHEMONTID:0001540) Hexoses (CHEMONTID:0001498) +0395_00014 C6H13O9P 1.3748 C([C@@H]1[C@H]([C@@H]([C@H](C(O1)O)O)O)O)OP(=O)(O)O InChI=1S/C6H13O9P/c7-3-2(1-14-16(11,12)13)15-6(10)5(9)4(3)8/h2-10H,1H2,(H2,11,12,13)/t2-,3-,4+,5-,6?/m1/s1 NBSCHQHZLSJFNQ-GASJEMHNSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbohydrates and carbohydrate conjugates (CHEMONTID:0000011) Monosaccharides (CHEMONTID:0001540) Hexoses (CHEMONTID:0001498) +0395_00015 C8H16NO9P 1.3748 CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](OC1O)COP(=O)(O)O)O)O InChI=1S/C8H16NO9P/c1-3(10)9-5-7(12)6(11)4(18-8(5)13)2-17-19(14,15)16/h4-8,11-13H,2H2,1H3,(H,9,10)(H2,14,15,16)/t4-,5-,6-,7-,8?/m1/s1 BRGMHAYQAZFZDJ-RTRLPJTCSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbohydrates and carbohydrate conjugates (CHEMONTID:0000011) Aminosaccharides (CHEMONTID:0003305) Amino sugars (CHEMONTID:0001148) +0395_00016 C9H10O5 1.3748 COC1=C(C=CC(=C1)[C@@H](C(=O)O)O)O InChI=1S/C9H10O5/c1-14-7-4-5(2-3-6(7)10)8(11)9(12)13/h2-4,8,10-11H,1H3,(H,12,13)/t8-/m0/s1 CGQCWMIAEPEHNQ-QMMMGPOBSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Phenols (CHEMONTID:0000134) Methoxyphenols (CHEMONTID:0000190) NA (NA) NA (NA) +0395_00017 C5H9NO2 1.407383333 C1C[C@H](NC1)C(=O)O InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/t4-/m0/s1 ONIBWKKTOPOVIA-BYPYZUCNSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0395_00018 C7H19N3 1.4458 C(CCNCCCN)CN InChI=1S/C7H19N3/c8-4-1-2-6-10-7-3-5-9/h10H,1-9H2 ATHGHQPFGPMSJY-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic nitrogen compounds (CHEMONTID:0004707) Organonitrogen compounds (CHEMONTID:0000278) Amines (CHEMONTID:0002449) Secondary 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compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Dicarboxylic acids and derivatives (CHEMONTID:0000346) NA (NA) NA (NA) +0395_00049 C4H6O2 8.127366667 C/C=C/C(=O)O InChI=1S/C4H6O2/c1-2-3-4(5)6/h2-3H,1H3,(H,5,6)/b3-2+ LDHQCZJRKDOVOX-NSCUHMNNSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Fatty Acyls (CHEMONTID:0003909) Fatty acids and conjugates (CHEMONTID:0000262) Straight chain fatty acids (CHEMONTID:0000333) NA (NA) +0395_00050 C10H13N2O11P 8.31735 C1=C(N(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)O)O)O)C(=O)O InChI=1S/C10H13N2O11P/c13-5-1-3(9(16)17)12(10(18)11-5)8-7(15)6(14)4(23-8)2-22-24(19,20)21/h1,4,6-8,14-15H,2H2,(H,16,17)(H,11,13,18)(H2,19,20,21)/t4-,6-,7-,8-/m1/s1 KYOBSHFOBAOFBF-XVFCMESISA-N Organic compounds (CHEMONTID:0000000) Nucleosides, nucleotides, and analogues (CHEMONTID:0000289) Pyrimidine nucleotides (CHEMONTID:0001509) Pyrimidine ribonucleotides (CHEMONTID:0002147) Pyrimidine ribonucleoside monophosphates (CHEMONTID:0001620) NA (NA) +0395_00051 C9H15N4O8P 8.31735 C1=NC(=C(N1[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)O)O)O)N)C(=O)N InChI=1S/C9H15N4O8P/c10-7-4(8(11)16)12-2-13(7)9-6(15)5(14)3(21-9)1-20-22(17,18)19/h2-3,5-6,9,14-15H,1,10H2,(H2,11,16)(H2,17,18,19)/t3-,5-,6-,9-/m1/s1 NOTGFIUVDGNKRI-UUOKFMHZSA-N Organic compounds (CHEMONTID:0000000) Nucleosides, nucleotides, and analogues (CHEMONTID:0000289) Imidazole ribonucleosides and ribonucleotides (CHEMONTID:0001997) 1-ribosyl-imidazolecarboxamides (CHEMONTID:0001420) NA (NA) NA (NA) +0395_00052 C21H30N7O17P3 8.580266667 C1C=CN(C=C1C(=O)N)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)OC[C@@H]3[C@H]([C@H]([C@@H](O3)N4C=NC5=C(N=CN=C54)N)OP(=O)(O)O)O)O)O InChI=1S/C21H30N7O17P3/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(44-46(33,34)35)14(30)11(43-21)6-41-48(38,39)45-47(36,37)40-5-10-13(29)15(31)20(42-10)27-3-1-2-9(4-27)18(23)32/h1,3-4,7-8,10-11,13-16,20-21,29-31H,2,5-6H2,(H2,23,32)(H,36,37)(H,38,39)(H2,22,24,25)(H2,33,34,35)/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1 ACFIXJIJDZMPPO-NNYOXOHSSA-N Organic compounds (CHEMONTID:0000000) Nucleosides, nucleotides, and analogues (CHEMONTID:0000289) (5'->5')-dinucleotides (CHEMONTID:0003468) NA (NA) NA (NA) NA (NA) +0395_00053 C25H40N2O6S 8.907783333 CCCCC/C=C\C/C=C\C=C\C=C\[C@H]([C@H](CCCC(=O)O)O)SCC(C(=O)NCC(=O)O)N InChI=1S/C25H40N2O6S/c1-2-3-4-5-6-7-8-9-10-11-12-13-16-22(21(28)15-14-17-23(29)30)34-19-20(26)25(33)27-18-24(31)32/h6-7,9-13,16,20-22,28H,2-5,8,14-15,17-19,26H2,1H3,(H,27,33)(H,29,30)(H,31,32)/b7-6-,10-9-,12-11+,16-13+/t20?,21-,22+/m0/s1 YEESKJGWJFYOOK-LDDGIIIKSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Fatty Acyls (CHEMONTID:0003909) 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nucleotides, and analogues (CHEMONTID:0000289) Pyrimidine nucleotides (CHEMONTID:0001509) Pyrimidine ribonucleotides (CHEMONTID:0002147) Pyrimidine ribonucleoside triphosphates (CHEMONTID:0001622) NA (NA) +0395_00056 C23H38N7O17P3S 11.71331667 CC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O InChI=1S/C23H38N7O17P3S/c1-12(31)51-7-6-25-14(32)4-5-26-21(35)18(34)23(2,3)9-44-50(41,42)47-49(39,40)43-8-13-17(46-48(36,37)38)16(33)22(45-13)30-11-29-15-19(24)27-10-28-20(15)30/h10-11,13,16-18,22,33-34H,4-9H2,1-3H3,(H,25,32)(H,26,35)(H,39,40)(H,41,42)(H2,24,27,28)(H2,36,37,38)/t13-,16-,17-,18+,22-/m1/s1 ZSLZBFCDCINBPY-ZSJPKINUSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Fatty Acyls (CHEMONTID:0003909) Fatty acyl thioesters (CHEMONTID:0003327) Acyl CoAs (CHEMONTID:0001090) NA (NA) +0395_00057 C10H15N5O10P2 11.74543333 C1[C@@H]([C@H](O[C@H]1N2C=NC3=C2N=C(NC3=O)N)COP(=O)(O)OP(=O)(O)O)O InChI=1S/C10H15N5O10P2/c11-10-13-8-7(9(17)14-10)12-3-15(8)6-1-4(16)5(24-6)2-23-27(21,22)25-26(18,19)20/h3-6,16H,1-2H2,(H,21,22)(H2,18,19,20)(H3,11,13,14,17)/t4-,5+,6+/m0/s1 CIKGWCTVFSRMJU-KVQBGUIXSA-N Organic compounds (CHEMONTID:0000000) Nucleosides, nucleotides, and analogues (CHEMONTID:0000289) Purine nucleotides (CHEMONTID:0001506) Purine deoxyribonucleotides (CHEMONTID:0002134) Purine deoxyribonucleoside diphosphates (CHEMONTID:0002136) Purine 2'-deoxyribonucleoside diphosphates (CHEMONTID:0002139) +0395_00058 C6H12O6 11.97116667 C([C@@H]1[C@H]([C@@H]([C@H](C(O1)O)O)O)O)O InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4+,5-,6?/m1/s1 WQZGKKKJIJFFOK-GASJEMHNSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbohydrates and carbohydrate conjugates (CHEMONTID:0000011) Monosaccharides (CHEMONTID:0001540) Hexoses (CHEMONTID:0001498) +0395_00059 C6H12O3 12.4397 CCC[C@H](CC(=O)O)O InChI=1S/C6H12O3/c1-2-3-5(7)4-6(8)9/h5,7H,2-4H2,1H3,(H,8,9)/t5-/m1/s1 HPMGFDVTYHWBAG-RXMQYKEDSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Hydroxy acids and derivatives (CHEMONTID:0000472) Medium-chain hydroxy acids and derivatives (CHEMONTID:0000299) NA (NA) NA (NA) +0395_00060 C12H22O2 12.69 CCCCCCCCC/C=C/C(=O)O InChI=1S/C12H22O2/c1-2-3-4-5-6-7-8-9-10-11-12(13)14/h10-11H,2-9H2,1H3,(H,13,14)/b11-10+ PAWGRNGPMLVJQH-ZHACJKMWSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Fatty Acyls (CHEMONTID:0003909) Fatty acids and conjugates (CHEMONTID:0000262) Medium-chain fatty acids (CHEMONTID:0003086) NA (NA) +0395_00061 C9H14N2O12P2 12.9665 C1=CN(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)O)O)O InChI=1S/C9H14N2O12P2/c12-5-1-2-11(9(15)10-5)8-7(14)6(13)4(22-8)3-21-25(19,20)23-24(16,17)18/h1-2,4,6-8,13-14H,3H2,(H,19,20)(H,10,12,15)(H2,16,17,18)/t4-,6-,7-,8-/m1/s1 XCCTYIAWTASOJW-XVFCMESISA-N Organic compounds (CHEMONTID:0000000) Nucleosides, nucleotides, and analogues (CHEMONTID:0000289) Pyrimidine nucleotides (CHEMONTID:0001509) Pyrimidine ribonucleotides (CHEMONTID:0002147) Pyrimidine ribonucleoside diphosphates (CHEMONTID:0001621) NA (NA) +0395_00062 C20H32O5 13.26108333 CCCCC[C@@H](/C=C/[C@H]1[C@@H](CC(=O)[C@@H]1C/C=C\CCCC(=O)O)O)O InChI=1S/C20H32O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,12-13,15-17,19,21,23H,2-3,5-6,8-11,14H2,1H3,(H,24,25)/b7-4-,13-12+/t15-,16+,17+,19+/m0/s1 XEYBRNLFEZDVAW-ARSRFYASSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Fatty Acyls (CHEMONTID:0003909) Eicosanoids (CHEMONTID:0000513) Prostaglandins and related compounds (CHEMONTID:0000514) NA (NA) +0395_00063 C7H15N2O8P 13.46323333 C([C@@H]1[C@H]([C@H]([C@@H](O1)NC(=O)CN)O)O)OP(=O)(O)O InChI=1S/C7H15N2O8P/c8-1-4(10)9-7-6(12)5(11)3(17-7)2-16-18(13,14)15/h3,5-7,11-12H,1-2,8H2,(H,9,10)(H2,13,14,15)/t3-,5-,6-,7-/m1/s1 OBQMLSFOUZUIOB-SHUUEZRQSA-N Organic compounds (CHEMONTID:0000000) Nucleosides, nucleotides, and analogues (CHEMONTID:0000289) Glycinamide ribonucleotides (CHEMONTID:0001014) NA (NA) NA (NA) NA (NA) +0395_00064 C27H48O8S 14.67288333 CC(CCCC(CO)COS(=O)(=O)O)C1CCC2[C@@]1([C@@H](CC3C2[C@@H](CC4[C@@]3(CC[C@H](C4)O)C)O)O)C InChI=1S/C27H48O8S/c1-16(5-4-6-17(14-28)15-35-36(32,33)34)20-7-8-21-25-22(13-24(31)27(20,21)3)26(2)10-9-19(29)11-18(26)12-23(25)30/h16-25,28-31H,4-15H2,1-3H3,(H,32,33,34)/t16?,17?,18?,19-,20?,21?,22?,23-,24-,25?,26+,27-/m1/s1 KAOLEMQCYWHOJQ-UQACNIHJSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Steroids and steroid derivatives (CHEMONTID:0000258) Bile acids, alcohols and derivatives (CHEMONTID:0001445) Hydroxy bile acids, alcohols and derivatives (CHEMONTID:0002194) Tetrahydroxy bile acids, alcohols and derivatives (CHEMONTID:0001110) +0395_00065 C10H14N2O5 14.72423333 CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)CO)O InChI=1S/C10H14N2O5/c1-5-3-12(10(16)11-9(5)15)8-2-6(14)7(4-13)17-8/h3,6-8,13-14H,2,4H2,1H3,(H,11,15,16)/t6-,7+,8+/m0/s1 IQFYYKKMVGJFEH-XLPZGREQSA-N Organic compounds (CHEMONTID:0000000) Nucleosides, nucleotides, and analogues (CHEMONTID:0000289) Pyrimidine nucleosides (CHEMONTID:0000480) Pyrimidine 2'-deoxyribonucleosides (CHEMONTID:0002180) NA (NA) NA (NA) +0395_00066 C18H37NO2 15.06281667 CCCCCCCCCCCCC/C=C/[C@H]([C@H](CO)N)O InChI=1S/C18H37NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(21)17(19)16-20/h14-15,17-18,20-21H,2-13,16,19H2,1H3/b15-14+/t17-,18+/m0/s1 WWUZIQQURGPMPG-KRWOKUGFSA-N Organic compounds (CHEMONTID:0000000) Organic nitrogen compounds (CHEMONTID:0004707) Organonitrogen compounds (CHEMONTID:0000278) Amines (CHEMONTID:0002449) Alkanolamines (CHEMONTID:0002460) 1,2-aminoalcohols (CHEMONTID:0001897) +0395_00067 C23H45NO4 15.62601667 CCCCCCCCCCCCCCCC(=O)O[C@H](CC(=O)[O-])C[N+](C)(C)C InChI=1S/C23H45NO4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23(27)28-21(19-22(25)26)20-24(2,3)4/h21H,5-20H2,1-4H3/t21-/m1/s1 XOMRRQXKHMYMOC-OAQYLSRUSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Fatty Acyls (CHEMONTID:0003909) Fatty acid esters (CHEMONTID:0000324) Acyl carnitines (CHEMONTID:0001095) NA (NA) diff --git a/processed_data/0396/0396_descriptors_canonical_success.tsv b/processed_data/0396/0396_descriptors_canonical_success.tsv new file mode 100644 index 000000000..6d52543c2 --- /dev/null +++ b/processed_data/0396/0396_descriptors_canonical_success.tsv @@ -0,0 +1,125 @@ +id Wlambda1.unity Wlambda2.unity Wlambda3.unity Wnu1.unity Wnu2.unity Wgamma1.unity Wgamma2.unity Wgamma3.unity Weta1.unity Weta2.unity Weta3.unity WT.unity WA.unity WV.unity WK.unity WG.unity WD.unity BCUTw.1l BCUTw.1h BCUTc.1l BCUTc.1h BCUTp.1l BCUTp.1h Fsp3 XLogP MW LipinskiFailures nRotB MLogP nAtomP nAtomLC nB nBase nAtom nAromBond naAromAtom ALogP ALogp2 AMR nAcid nSmallRings nAromRings nRingBlocks nAromBlocks nRings3 nRings4 nRings5 nRings6 nRings7 nRings8 nRings9 tpsaEfficiency Zagreb WPATH WPOL WTPT.1 WTPT.2 WTPT.3 WTPT.4 WTPT.5 VAdjMat VABC TopoPSA topoShape geomShape PetitjeanNumber MDEC.11 MDEC.12 MDEC.13 MDEC.14 MDEC.22 MDEC.23 MDEC.24 MDEC.33 MDEC.34 MDEC.44 MDEO.11 MDEO.12 MDEO.22 MDEN.11 MDEN.12 MDEN.13 MDEN.22 MDEN.23 MDEN.33 khs.sLi khs.ssBe khs.ssssBe khs.ssBH khs.sssB khs.ssssB khs.sCH3 khs.dCH2 khs.ssCH2 khs.tCH khs.dsCH khs.aaCH khs.sssCH khs.ddC khs.tsC khs.dssC khs.aasC khs.aaaC khs.ssssC khs.sNH3 khs.sNH2 khs.ssNH2 khs.dNH khs.ssNH khs.aaNH khs.tN khs.sssNH khs.dsN khs.aaN khs.sssN khs.ddsN khs.aasN khs.ssssN khs.sOH khs.dO khs.ssO khs.aaO khs.sF khs.sSiH3 khs.ssSiH2 khs.sssSiH khs.ssssSi khs.sPH2 khs.ssPH khs.sssP khs.dsssP khs.sssssP khs.sSH khs.dS khs.ssS khs.aaS khs.dssS khs.ddssS khs.sCl khs.sGeH3 khs.ssGeH2 khs.sssGeH khs.ssssGe khs.sAsH2 khs.ssAsH khs.sssAs khs.sssdAs khs.sssssAs khs.sSeH khs.dSe khs.ssSe khs.aaSe khs.dssSe khs.ddssSe khs.sBr khs.sSnH3 khs.ssSnH2 khs.sssSnH khs.ssssSn khs.sI khs.sPbH3 khs.ssPbH2 khs.sssPbH khs.ssssPb Kier1 Kier2 Kier3 HybRatio fragC FMF ECCEN SP.0 SP.1 SP.2 SP.3 SP.4 SP.5 SP.6 SP.7 VP.0 VP.1 VP.2 VP.3 VP.4 VP.5 VP.6 VP.7 SPC.4 SPC.5 SPC.6 VPC.4 VPC.5 VPC.6 SC.3 SC.4 SC.5 SC.6 VC.3 VC.4 VC.5 VC.6 SCH.3 SCH.4 SCH.5 SCH.6 SCH.7 VCH.3 VCH.4 VCH.5 VCH.6 VCH.7 C1SP1 C2SP1 C1SP2 C2SP2 C3SP2 C1SP3 C2SP3 C3SP3 C4SP3 ATSp1 ATSp2 ATSp3 ATSp4 ATSp5 ATSm1 ATSm2 ATSm3 ATSm4 ATSm5 ATSc1 ATSc2 ATSc3 ATSc4 ATSc5 nHBDon nHBAcc PPSA.1 PPSA.2 PPSA.3 PNSA.1 PNSA.2 PNSA.3 DPSA.1 DPSA.2 DPSA.3 FPSA.1 FPSA.2 FPSA.3 FNSA.1 FNSA.2 FNSA.3 WPSA.1 WPSA.2 WPSA.3 WNSA.1 WNSA.2 WNSA.3 RPCG RNCG RPCS RNCS THSA TPSA RHSA RPSA bpol apol MOMI.X MOMI.Y MOMI.Z MOMI.XY MOMI.XZ MOMI.YZ MOMI.R LOBMAX LOBMIN GRAV.1 GRAV.2 GRAV.3 GRAVH.1 GRAVH.2 GRAVH.3 GRAV.4 GRAV.5 GRAV.6 +0396_00001 11.993450831163265 15.998936120211534 -0.39327360072990925 0.2719422272488231 4.31500703831584 9.633169705257796 0.5555555555555556 -1.8030000000000006 258.23163109064404 0 3 1.4600000000000002 9 10 19 0 32 0 0 -3.6494999999999997 13.318850249999999 58.39800000000001 0 2 1 2 1 0 0 2 0 0 0 0 0.5991171834297424 94 582 29 35.60610185770699 1.9781167698726105 24.491024579685075 13.026116396206996 11.464908183478059 5.247927513443585 154.63000000000002 0.8 0.4444444444444444 0 0 0 0 0.19999999999999996 4.698051033117634 0 8.25020561791714 0 0 1.0749484040327275 1.121195220338286 0 0.25 0.6666666666666667 0.7071067811865476 0 0.4999999999999999 0 0 0 0 0 0 0 0 0 1 0 0 1 4 0 0 1 2 0 0 0 2 0 0 0 0 0 0 0 1 0 0 1 0 3 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 14.409972299168976 5.551020408163265 2.52465483234714 0.5555555555555556 783.09 0.5555555555555556 256 13.447229278263197 8.468432912787327 7.794311512043488 6.9378270363031636 5.473889221581761 3.4682078766976656 2.4637671480455188 1.575786807833287 9.301123223941445 5.215563035929054 3.978794396525465 2.8567338074086313 1.8730171556544883 1.0148146376161395 0.5614088623295829 0.28373682488667296 4.111523843334231 6.408329447869492 7.8296499142485185 1.2294498860879484 1.535367425710266 1.5255191217499315 1.4855985596534889 0 0.6346767354150744 0 0.5831282861978871 0 0.1294756030144509 0 0 0 0.17479246499677625 0.46538747295793303 0.7519510612758129 0 0 0.07422843462213273 0.1407001669630716 0.16339093721606357 0 0 2 1 0 2 3 0 0 965.0478031675799 1151.4761866342928 1670.6302202818636 1524.1251922264403 1263.3505458769532 23.312266382810648 22.1558253950585 33.81280318996193 37.578859244221476 32.25110919607672 0.7951768282888629 -0.29750157305118374 -0.22029480761729334 0.08850955568355579 0.07062438369873085 5 9 20.158898 33.58510199999999 +0396_00002 11.993426984725472 15.995920702416853 -0.38630229964791485 0.09470671560653914 4.773278878286293 9.167763186067532 0.4 0.05600000000000001 181.23198333744162 0 3 2.23 7 9 13 1 28 0 0 0.20499999999999857 0.04202499999999942 55.4308 0 1 1 1 1 0 0 0 1 0 0 0 0.28982341773308046 60 256 17 25.21057097716702 1.9392746905513092 7.711117797962908 5.027939165748252 2.6831786322146556 4.700439718141093 52.49 1 0.5 0.33333333333333337 1.6164124037412986 2.693943693184637 0 3.3019272488946267 7.883079777506848 0 2.701599969404812 0 0 0.16666666666666669 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2 0 0 0 0 4 2 0 0 0 2 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 11.076923076923077 5.024221453287197 3 0.4 628.03 0.46153846153846156 153 9.844934982691242 6.147065707741408 5.264600840340752 4.345602562357017 2.648047142101515 1.8887792574020361 1.1068643907232876 0.5541495274826757 7.858528806137672 4.291206764255644 3.1137198023103534 2.163558021597598 1.1180433198275546 0.6697689341829626 0.29681952702182784 0.14602100111749278 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6.995233623009355 13.50690228687811 24.49073049114418 3.8334072828651635 6.8275551389214275 10.912972184116345 2.374392605806585 0.16098763771484473 1.2456763770475152 0.30246242587607225 1.3979001145489807 0.09667458276674673 0.5946864622254417 0.13570259067236623 0 0 0.06804138174397717 0.3728939232630928 1.2435332054426496 0 0 0.029462782549439483 0.19446700296228384 0.5577596147734986 0 0 0 5 2 1 6 1 1 1942.2068540402538 2542.4390168942273 4314.718803492431 4993.511108326967 4096.607342063479 25.457856443440264 28.159005685204153 48.15155754799953 62.250233147545735 57.084760379516304 0.5138532876592276 -0.15502131120007648 -0.18664888202152605 0.19834205253730827 -0.15446510495572677 2 5 25.624933 46.89706699999999 +0396_00008 11.993427016118318 15.994917662116407 -0.36047834545332436 0.07203778693354958 4.758576603091043 8.93250928236233 0.4 0.8200000000000001 165.23257840987225 0 3 2.34 7 9 12 1 27 0 0 1.0368999999999986 1.075161609999997 54.22290000000001 0 1 1 1 1 0 0 0 1 0 0 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WD.unity BCUTw.1l BCUTw.1h BCUTc.1l BCUTc.1h BCUTp.1l BCUTp.1h Fsp3 XLogP MW LipinskiFailures nRotB MLogP nAtomP nAtomLC nB nBase nAtom nAromBond naAromAtom ALogP ALogp2 AMR nAcid nSmallRings nAromRings nRingBlocks nAromBlocks nRings3 nRings4 nRings5 nRings6 nRings7 nRings8 nRings9 tpsaEfficiency Zagreb WPATH WPOL WTPT.1 WTPT.2 WTPT.3 WTPT.4 WTPT.5 VAdjMat VABC TopoPSA topoShape geomShape PetitjeanNumber MDEC.11 MDEC.12 MDEC.13 MDEC.14 MDEC.22 MDEC.23 MDEC.24 MDEC.33 MDEC.34 MDEC.44 MDEO.11 MDEO.12 MDEO.22 MDEN.11 MDEN.12 MDEN.13 MDEN.22 MDEN.23 MDEN.33 khs.sLi khs.ssBe khs.ssssBe khs.ssBH khs.sssB khs.ssssB khs.sCH3 khs.dCH2 khs.ssCH2 khs.tCH khs.dsCH khs.aaCH khs.sssCH khs.ddC khs.tsC khs.dssC khs.aasC khs.aaaC khs.ssssC khs.sNH3 khs.sNH2 khs.ssNH2 khs.dNH khs.ssNH khs.aaNH khs.tN khs.sssNH khs.dsN khs.aaN khs.sssN khs.ddsN khs.aasN khs.ssssN khs.sOH khs.dO khs.ssO khs.aaO khs.sF khs.sSiH3 khs.ssSiH2 khs.sssSiH khs.ssssSi khs.sPH2 khs.ssPH khs.sssP khs.dsssP khs.sssssP khs.sSH khs.dS 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0 0 0 0 0 0 0 0 0 0 0 0 17.122473246135552 5.510416666666667 2.1797710639894916 0.7272727272727273 2649.03 0.84 505 17.44938298937633 11.879394175971491 12.159600460226617 11.317847935472239 9.840610506631736 8.362802074740435 6.255636819672044 4.747862548233053 15.345700736021728 10.031022511722494 9.596090655026295 8.847540479771206 7.293387268160364 5.663117683085202 4.2141052408751225 3.0616934810784335 7.873084685983218 13.75019902175658 21.59617862121279 6.005221059159404 10.034749305860984 14.495334329033426 2.965316123437368 0.30830155046204216 1.3587233213367877 0.45141329125429763 2.198406204069426 0.2551551815399144 1.0433864673861155 0.31369113331930826 0 0 0.174230856264669 0.647341061775787 1.4092026546181406 0 0 0.12319981995668611 0.4397682408270498 0.9385285316414144 0 0 1 4 1 2 8 4 2 2327.910919704801 2966.4038482546152 4853.234947529649 5193.5390493650175 4218.2184380693125 27.323407106622838 30.328367908530254 51.09911287546889 56.65673581706051 47.99255186279538 0.3849442756218063 -0.17783574801325966 0.02210444329907653 -0.01627199069847406 -0.02133072355689762 0 3 34.44179599999999 59.79620399999997 +0396_00121 11.850000000000003 15.994921697554135 -0.34422434140747726 0.11336766089313183 5.548135559082032 12.865293114854735 0.23076923076923078 6.3420000000000005 371.5155233120412 1 8 4.1000000000000005 21 15 30 1 57 0 0 4.438300000000001 19.698506890000008 131.85119999999998 0 3 3 3 3 0 0 0 3 0 0 0 0.03359149535367293 138 2141 41 56.94073341886892 2.0335976221024614 6.028716000061071 3.04940571064717 2.9793102894139003 5.906890595608519 12.47 1 0.5 0.454280148208035 6.997162590483156 2.8165895667686396 0 28.786204719346763 29.4478059469952 0 6.534047077809358 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3 0 3 0 0 14 0 0 0 2 4 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 22.68 12 6.76 0.23076923076923078 2725.02 0.7142857142857143 644 19.769373945685235 13.685871848001627 11.551189470334768 9.244871454899767 7.7618065690492015 6.393195226352906 4.037737479292645 3.0290922465693138 17.059685998178228 9.90684881871516 7.115272621558706 4.790265908287308 3.3484201122665618 2.305562616436725 1.2351033667688824 0.7673293825463193 2.9704257962466842 5.041369077874394 7.26057334839947 1.4048412823754794 1.9660741983465215 2.391800042850512 1.3595663102948599 0 0.22451341401773972 0 0.7851574954091337 0 0.09322653612818575 0 0 0 0 0.2874574785652649 0.22488921772910572 0 0 0 0.09192780768773619 0.057304134134530955 0 0 0 15 5 3 1 0 0 2078.653573126782 2396.7225513728827 3232.0030171794083 3515.618530965037 3506.7974133688494 29.134449336817426 31.162729753806467 40.16245786457814 42.21764555133174 44.16245786457814 0.24604082634450267 -0.14000252591956092 -0.051799041120556145 0.13430026644751705 -0.07980242373683076 0 2 35.59900299999999 66.99899699999997 +0396_00122 11.996146238693724 15.998265036922797 -0.41353332049288505 0.156158250688373 4.765383668495904 13.007962171497601 0.6666666666666666 3.369 312.4466047948089 0 2 3.55 8 12 26 0 51 0 0 3.8119999999999985 14.531343999999988 95.49220000000001 0 4 0 1 0 0 0 1 3 0 0 0 0.11947127827826816 134 1053 49 47.59741319963329 2.0694527478101428 5.090556880978522 5.090556880978522 0 5.700439718141093 37.3 0.8333333333333334 0.45454545454545453 0.19999999999999996 4.858192061470276 2.060298845186337 1.6329931618554518 14.881247710037634 22.67323969010991 7.980896286874797 6.631975707865092 3.3275360194072574 1 0.09999999999999998 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2 0 8 0 3 0 2 0 0 4 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 16.467455621301774 5.771564544913741 2.2171831695641218 0.6666666666666666 2410.02 0.7391304347826086 418 16.242276208189782 11.043772185574868 10.354967544050524 10.044842014239695 8.660306886639859 6.971378428572161 5.260912485640918 4.21362009011297 14.399067481404334 9.428478904077918 7.972511880510047 7.429755895076714 6.169638469814345 4.572858351252751 3.142276268668282 2.333619874429809 6.3749952379339545 11.433723488681816 16.534000020079933 4.157233394903708 7.31535069374931 9.836137758399126 2.183456325045712 0.19716878364870322 0.9995378162271851 0.33217131960572266 1.3930452379728981 0.11482726453637371 0.5905672237092564 0.15506428966193248 0 0 0.07216878364870323 0.43863801897132015 1.0423266779230604 0 0 0.07216878364870323 0.3176168285941753 0.6703255454086124 0 0 0 4 3 2 8 3 1 2148.142729524497 2686.9086680596633 4248.959804415402 4660.160247347408 3735.9568582924107 24.548938071081892 26.664183954265127 42.66045988566282 51.324643839927944 43.66045988566282 0.19998489046034734 -0.045361959176021725 -0.051386639786687095 -0.005366315849432605 -0.00526711043308914 1 2 31.567795999999994 57.23420399999997 +0396_00123 11.850000000000001 14.00409126473899 -0.29471308019641496 0.13940904032050386 4.665796610719272 9.947225430838857 0.23529411764705882 2.406 250.33885022833212 0 5 3.11 6 12 20 1 37 0 0 2.689799999999999 7.235024039999995 86.2529 0 2 2 2 2 0 0 0 2 0 0 0 0.14319580160182063 90 778 24 38.25115426915495 2.0132186457449976 5.508742857793161 0 5.508742857793161 5.321928094887363 35.82 0.8333333333333334 0.45454545454545453 0 2.544648289829225 1.6329931618554518 0 15.698175481223792 14.323590128549503 0 2.406851949670727 0 0 0 0 0 0 0.33333333333333337 0 0 0 0 0 0 0 0 0 0 1 0 1 0 0 10 2 0 1 0 2 0 0 0 0 0 0 1 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 15.39 8.3232 5.12 0.25 1102.02 0.8421052631578947 341 13.501789232183626 9.292024997884273 7.647030123272457 6.006439464921966 4.902949573285195 3.7424199851055824 1.8130857165748884 1.255873432656855 11.082523606962019 6.538826491421911 4.730232691131454 3.0979028734707548 2.164607539488872 1.3748624967346816 0.6160414593957613 0.35499018687589373 1.7098580908440557 2.788209835667862 3.4871594695263735 0.788648365240099 1.072995149857919 1.1271969425550548 0.8261326131600777 0 0.08333333333333333 0 0.49036910394333033 0 0.024056261216234408 0 0 0 0 0.20412414523193154 0.1310943487475822 0 0 0 0.06415002990995841 0.04119897909984424 1 0 0 10 2 1 3 0 0 1164.638385650807 1295.169509861635 1623.8317676825698 1541.1531770307347 1333.5658113938523 19.719960602552963 20.49854579954134 25.83090966590223 25.024708033998266 23.163273532263123 0.1770046153759927 -0.05860036896712955 -0.08020046799523418 0.07774693672380602 -0.012348524385002153 1 2 20.997725999999997 44.12227399999998 +0396_00124 11.993638606573619 16.00073217863522 -0.37658769089637745 0.1714341305440309 5.391623257357966 12.86212872161514 0.6818181818181818 4.277 337.45610314480706 0 0 3.55 7 12 29 0 52 0 0 4.2478 18.04380484 99.67540000000001 0 5 1 1 1 0 0 2 3 0 0 0 0.12401981518833333 154 1299 55 52.20775390049971 2.0883101560199884 8.672241769183977 5.61402465292972 3.0582171162542493 5.857980995127573 41.82000000000001 0.8333333333333334 0.45454545454545453 0.520020955762976 7.109497566468201 4.07975752936949 3.1524323982955447 11.7449342426451 19.8797153778974 10.302225540393293 5.688218364190332 6.019187370118453 1.1052094495921163 0 0.09999999999999998 0 0 0 0 0 0 0 0 0 0 0 0 0 2 0 7 1 1 1 3 0 1 1 2 0 3 0 0 0 0 0 0 0 0 0 1 0 0 0 0 1 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 17.122473246135552 5.510416666666667 2.121256391526662 0.75 2536.03 0.8 476 17.449382989376325 11.91158036151885 11.956853207029685 11.726867868713223 9.805408287753133 7.804956110854139 6.347235865108988 5.039405382185819 15.21652456490737 9.75973331715763 9.39404930505795 8.665479099986475 7.136475038546748 5.518076609857951 4.229115567948308 3.105664105725289 8.424729955062897 14.032537011231476 20.90304809820462 5.896964781048999 9.671460597474464 13.978678414767396 2.898075882877712 0.34491320281372373 1.6173420319894496 0.5556615254084084 2.191839625192394 0.24365261598403629 1.0389540921400489 0.28309107982945547 0 0 0.19001991384646116 0.5990705405441119 1.2641466174945613 0 0 0.09852109748343972 0.38236886221797933 0.8289893014399746 1 1 1 2 2 2 7 4 2 2308.613380571972 2937.7605752120458 4793.246200646709 5164.513219777463 4142.553528395026 26.90891837235837 30.38382748451219 50.32491572915626 57.65700770628882 46.66073177489113 0.1795686507102089 -0.03893863511343616 -0.04318170177596676 0.004998939750791671 -0.004823507619130035 1 1 31.432588999999993 59.42741099999998 diff --git a/processed_data/0396/0396_fingerprints_ecfp6_canonical_success.tsv b/processed_data/0396/0396_fingerprints_ecfp6_canonical_success.tsv new file mode 100644 index 000000000..8fababdec --- /dev/null +++ b/processed_data/0396/0396_fingerprints_ecfp6_canonical_success.tsv @@ -0,0 +1,125 @@ +id bits.on +0396_00001 20,34,89,134,139,153,163,199,207,219,311,319,321,326,327,330,341,342,369,374,384,405,422,432,461,481,508,524,567,578,626,638,652,665,680,711,719,727,783,791,842,887,919,936,968,974 +0396_00002 34,91,134,207,240,270,350,390,424,479,516,550,575,585,620,626,640,647,676,733,802,855,912,947,948,968,994,998 +0396_00003 15,62,96,134,145,148,153,175,190,233,270,333,356,421,450,451,487,524,550,586,588,612,662,838,861,888,889,968,972,994,1009,1012 +0396_00004 22,29,58,122,127,134,151,153,167,192,207,227,390,393,474,487,514,515,516,527,550,554,562,586,626,640,647,676,696,781,787,792,895,899,948,968,994 +0396_00005 1,2,11,15,26,42,89,97,118,134,175,183,222,223,226,231,291,318,330,353,374,394,407,411,425,449,461,496,512,524,534,536,540,550,561,592,596,597,626,628,640,648,658,663,666,686,734,760,774,783,815,838,848,854,856,883,936,945,948,956,968,1014 +0396_00006 87,96,134,141,142,153,207,270,281,481,550,558,620,626,640,676,733,802,819,917,947,948,968,970,989 +0396_00007 1,11,15,23,26,37,42,89,134,169,175,186,222,224,226,231,245,249,260,283,291,302,318,353,365,374,391,392,398,432,435,461,473,496,508,512,524,534,540,550,586,590,592,626,640,656,666,686,729,746,774,823,855,866,896,919,930,948,953,954,968,994,1020,1021,1022 +0396_00008 5,134,153,189,207,270,279,281,363,516,550,558,594,620,626,640,669,676,733,802,806,819,947,948,968,970,989,994,998 +0396_00009 87,106,141,144,153,207,231,339,373,431,481,589,626,762,778,802,808,863,886,948,977,999,1023 +0396_00010 4,15,23,25,52,53,84,89,134,138,143,144,175,180,190,191,198,207,245,274,285,392,463,464,487,506,508,511,512,516,524,536,550,554,602,604,626,662,688,734,772,781,786,797,802,806,841,846,857,867,908,936,948,968,971,988,1005 +0396_00011 17,26,35,110,115,122,134,144,153,170,207,226,227,251,310,390,459,515,516,527,532,626,640,647,676,714,787,822,946,948,968,977,995 +0396_00012 35,46,75,122,127,134,144,151,153,170,207,226,227,251,271,305,326,350,353,390,403,420,459,515,516,532,544,550,605,626,640,647,677,689,714,719,746,787,822,948,968,977 +0396_00013 1,2,11,15,26,42,89,104,118,134,135,151,169,175,222,226,228,231,245,291,292,302,330,353,374,445,461,485,492,496,508,512,522,524,534,540,550,553,561,568,586,592,596,626,630,640,656,666,686,722,772,774,793,804,838,854,883,945,948,966,968,969,1013,1014,1022 +0396_00014 53,62,122,134,136,146,153,159,197,206,207,227,235,236,237,305,334,350,390,409,440,495,508,516,522,527,530,550,626,647,787,790,802,809,948,968,1003,1019 +0396_00015 20,45,51,53,134,153,181,206,207,227,235,260,265,270,278,281,288,292,341,347,390,392,429,440,446,481,508,516,522,550,589,626,649,702,727,728,779,790,800,802,812,820,874,943,948,968,1019 +0396_00016 34,96,134,141,145,151,167,194,207,217,363,390,421,481,487,550,601,626,647,753,802,857,948,968 +0396_00017 20,69,134,146,201,233,236,249,278,280,343,405,407,425,481,493,508,516,555,595,631,670,686,727,762,773,777,780,874,948,960,965,1011 +0396_00018 51,96,104,109,134,145,191,249,335,388,405,408,421,425,481,487,488,507,533,550,554,615,680,773,872,887,896,968,987 +0396_00019 34,91,96,134,145,167,195,207,240,390,421,424,479,487,516,550,575,601,626,647,802,855,857,948,968,994,998 +0396_00020 34,91,96,134,145,167,195,207,240,390,421,424,479,487,516,550,575,601,626,647,802,855,857,948,968,994,998 +0396_00021 20,81,116,134,147,153,159,170,272,295,385,389,393,401,405,451,487,508,545,550,585,605,670,707,725,727,745,852,897,898,922,948,968,994 +0396_00022 1,2,4,11,15,26,42,89,97,118,134,175,182,183,201,222,223,244,286,318,330,347,353,407,425,444,449,461,496,512,524,534,536,540,549,550,561,596,597,626,628,658,663,666,686,705,709,734,760,778,783,815,838,848,854,856,883,936,945,948,956,968,989,1014,1016 +0396_00023 8,12,15,20,26,55,134,153,164,201,222,245,264,273,365,388,481,506,508,540,550,559,584,610,617,644,662,716,766,797,819,858,862,887,948,968,984,988,994,1005,1022 +0396_00024 34,66,96,134,144,145,167,207,277,390,421,467,487,519,550,601,626,643,647,654,670,802,857,902,911,948,968 +0396_00025 17,26,115,122,134,149,153,207,226,227,239,246,253,270,279,281,310,363,390,471,515,516,522,527,550,558,620,626,640,647,669,676,715,733,787,802,819,946,947,948,968,970,989,995,1019 +0396_00026 62,87,96,134,141,145,153,207,230,270,363,421,481,487,550,558,588,676,802,917,948,968,989 +0396_00027 15,106,110,134,175,181,237,285,345,386,389,405,493,524,593,612,652,697,783,788,816,860,920,954,983,986,1022 +0396_00028 1,4,11,15,23,26,37,42,89,134,169,175,182,186,201,222,224,245,249,260,283,286,302,318,347,353,365,391,392,398,414,435,461,496,508,512,524,534,540,549,550,586,590,626,656,666,686,705,709,729,746,778,823,825,855,866,896,919,930,941,948,953,954,968,989,1016,1020,1021,1022 +0396_00029 15,24,87,91,96,134,141,153,185,207,270,278,281,290,422,445,461,481,496,515,550,642,768,797,802,873,910,917,927,948,968,973,989,1012 +0396_00030 15,18,32,57,73,89,94,96,134,145,233,260,298,308,380,383,421,461,484,487,550,556,559,581,592,655,662,682,707,782,783,873,912,914,948,968 +0396_00031 15,37,73,89,94,96,134,145,175,260,274,284,296,298,303,308,380,383,413,421,461,487,497,524,550,592,625,638,652,666,686,782,783,878,915,948,968,1023 +0396_00032 96,111,134,136,145,153,167,207,227,322,367,421,487,516,550,601,620,647,797,802,940,948,968,998 +0396_00033 5,62,96,134,145,153,189,207,230,270,279,363,421,487,516,550,558,588,594,802,806,892,948,968,989,994,998 +0396_00034 4,15,35,40,110,134,144,153,169,170,194,201,206,207,224,227,245,251,277,292,335,346,347,390,408,412,417,442,487,506,508,516,550,584,624,626,636,639,649,662,705,708,709,714,766,779,781,786,797,800,813,818,832,948,968,977,998,1004,1022 +0396_00035 63,73,89,96,134,145,168,245,264,341,380,421,458,461,487,506,508,514,521,534,550,592,662,671,675,683,707,815,836,900,935,936,968 +0396_00036 9,20,28,56,82,93,96,134,145,148,153,207,297,298,410,421,466,483,487,508,550,607,648,670,727,802,852,897,898,931,948,968,994 +0396_00037 5,15,24,91,134,153,185,189,207,270,278,279,281,286,290,363,400,422,445,461,515,516,550,642,768,797,802,806,873,910,948,968,973,989,994,998,1012 +0396_00038 51,53,78,134,137,146,153,181,184,189,206,207,227,235,261,265,292,333,346,347,390,392,408,427,452,479,487,490,507,516,531,545,550,626,649,662,705,779,781,786,790,797,800,802,813,832,948,949,958,968,1019 +0396_00039 62,96,134,144,145,153,207,230,238,270,399,421,487,550,558,588,670,765,802,806,839,891,911,948,968,989 +0396_00040 11,28,62,96,134,145,149,153,192,207,230,246,262,270,279,323,360,363,400,420,421,487,516,550,558,588,610,650,685,802,835,892,909,948,953,968,989,1019 +0396_00041 1,15,35,40,89,134,144,153,159,169,170,187,194,206,207,224,227,245,251,292,326,331,346,347,370,390,408,412,423,427,442,446,467,487,498,516,540,550,559,564,624,626,649,705,708,714,779,781,800,813,836,859,936,948,968,977 +0396_00042 39,87,141,153,207,226,254,270,481,541,656,658,773,802,948,994 +0396_00043 45,62,96,126,134,144,145,153,221,270,333,421,436,481,487,550,588,590,870,893,898,948,968,977 +0396_00044 94,96,134,145,182,207,213,231,249,251,278,286,289,308,314,335,395,396,405,421,481,487,496,514,522,525,529,550,613,623,652,678,713,714,750,887,906,968,981,987,999 +0396_00045 15,26,32,79,83,86,89,96,103,110,134,174,175,179,191,201,222,223,245,252,254,260,270,274,306,308,332,333,353,360,398,403,425,430,434,439,440,461,473,487,508,524,526,540,544,546,550,561,581,582,607,611,612,617,620,639,650,677,689,701,716,739,758,773,782,810,838,867,873,893,921,939,964,968,972,1006,1017 +0396_00046 62,96,130,134,144,145,153,221,270,367,393,421,487,516,550,563,588,771,785,819,893,898,920,948,968,977,998 +0396_00047 62,87,101,141,153,207,225,231,283,339,481,717,778,802,826,863,948,994,1021 +0396_00048 87,96,134,141,150,153,182,207,220,367,414,421,481,487,514,531,550,696,719,748,802,888,917,945,948,968,985,989 +0396_00049 15,20,32,89,94,96,107,122,134,138,141,145,154,167,207,217,226,233,237,276,404,421,427,473,487,508,523,526,550,593,601,626,647,662,727,772,785,804,888,968,1001 +0396_00050 4,36,96,128,134,153,181,189,207,238,347,363,408,426,487,499,516,549,550,696,703,705,719,778,798,800,802,806,863,945,948,968,989,994,998 +0396_00051 15,20,62,85,89,94,95,96,114,118,120,134,145,151,212,236,266,272,298,347,394,421,445,449,482,487,508,524,530,550,596,614,626,641,661,677,686,727,729,762,772,788,833,844,848,897,898,946,948,964,968,979,1004 +0396_00052 62,73,96,134,144,145,153,207,230,240,270,288,334,359,399,402,421,479,487,550,558,588,670,692,694,749,802,806,839,865,909,918,948,968,989,1009 +0396_00053 19,87,96,109,134,141,142,153,207,220,270,281,343,481,522,542,550,558,676,686,802,917,948,968,989 +0396_00054 20,51,64,82,134,153,189,207,231,311,361,363,392,396,516,663,698,757,762,802,850,948,994,998,1008 +0396_00055 5,15,35,54,79,122,134,144,153,169,170,175,190,194,206,207,224,227,251,292,298,310,347,381,390,405,461,516,524,530,555,578,582,592,626,649,686,708,709,714,753,773,779,789,800,811,812,814,837,931,933,934,948,973,977 +0396_00056 20,51,53,62,68,88,104,134,136,152,153,172,181,206,207,227,230,235,265,278,292,346,347,365,366,390,392,458,508,515,516,530,550,586,597,614,626,649,657,663,683,705,709,727,750,757,762,774,779,790,800,802,813,829,887,915,948,968,994,1019 +0396_00057 45,51,52,53,101,134,153,178,181,206,207,227,235,260,265,270,278,280,281,292,347,360,365,390,392,430,516,535,549,550,612,626,649,667,728,779,786,790,800,802,812,820,943,948,968,1019 +0396_00058 15,20,45,60,73,89,96,111,134,145,153,169,172,207,221,245,257,264,280,290,332,341,347,379,380,421,440,481,487,508,524,540,550,578,592,701,702,727,740,816,905,953,968 +0396_00059 15,20,23,32,60,89,96,122,129,134,138,145,167,172,207,226,233,237,276,300,347,404,421,427,473,487,508,523,549,550,601,647,662,697,727,764,772,785,804,863,888,918,948,968,1001 +0396_00060 14,23,26,28,47,81,117,122,127,134,149,153,207,216,226,227,246,253,260,270,278,279,281,302,305,347,350,353,363,390,467,471,505,508,515,516,522,527,549,550,558,582,586,626,636,640,647,666,669,715,778,787,802,811,812,850,925,948,968,973,980,989,1008,1019 +0396_00061 15,35,40,44,58,134,144,153,169,170,190,194,199,204,206,207,216,224,227,237,245,251,272,292,346,347,390,408,412,442,487,508,516,550,582,584,585,624,626,649,654,683,697,705,708,714,779,781,800,813,890,937,948,968,977,1012,1022 +0396_00062 62,67,78,96,104,134,145,149,153,207,230,245,246,262,266,268,270,279,311,316,317,319,360,363,377,398,404,405,412,421,422,426,451,457,461,487,488,496,508,516,524,545,550,554,558,585,588,603,629,650,686,738,802,803,892,944,948,968,969,984,989,1019 +0396_00063 12,20,43,45,51,53,134,141,153,178,181,206,207,227,235,251,260,263,265,270,278,281,292,300,347,390,392,418,508,516,530,549,550,626,640,649,667,727,728,779,786,790,800,802,806,812,820,943,948,968,985,1019 +0396_00064 15,21,89,153,160,189,207,210,237,256,344,363,465,473,516,538,572,655,716,772,788,802,816,832,948,994,998 +0396_00065 15,20,26,66,90,96,134,135,145,153,169,175,222,241,308,347,353,381,410,421,423,487,496,505,508,524,540,544,550,641,663,686,727,792,830,853,854,856,889,914,948,968,994,997 +0396_00066 20,35,60,68,98,134,136,144,153,169,170,194,206,207,224,227,230,251,278,292,346,347,365,390,458,508,515,516,521,530,545,550,586,614,626,643,649,657,663,670,705,707,708,709,714,722,727,750,757,762,774,779,800,813,852,887,948,960,968,977,994,1011,1020 +0396_00067 62,96,114,119,134,138,144,145,153,155,158,207,230,270,289,296,334,335,399,421,461,479,485,487,512,550,552,558,588,654,670,717,802,806,839,915,918,929,948,968,989 +0396_00068 7,20,36,112,144,145,153,183,194,196,207,226,254,315,330,440,441,508,516,551,594,599,602,670,688,727,738,829,850,851,852,948,994,1010 +0396_00069 20,35,63,70,110,115,122,134,144,153,170,207,227,251,260,347,390,452,459,508,515,516,520,532,543,560,581,594,599,626,640,647,670,714,727,787,822,825,901,905,948,950,968,977 +0396_00070 31,51,53,58,96,130,134,153,174,181,206,207,227,235,257,265,292,346,347,390,392,408,433,487,507,516,550,586,626,649,705,739,763,779,790,800,802,803,813,850,854,946,948,963,968,1019 +0396_00071 15,30,32,89,96,108,134,135,144,145,149,214,233,237,276,280,294,324,369,373,404,421,427,473,487,515,550,626,635,651,662,678,772,784,953,968,996 +0396_00072 15,20,25,49,63,67,80,96,117,134,137,153,155,206,207,229,240,259,292,341,347,390,408,481,487,511,532,550,577,580,616,619,626,657,682,705,725,739,752,764,771,779,780,781,800,813,897,910,928,935,947,968 +0396_00073 4,20,134,153,163,201,226,274,347,353,389,401,451,486,508,515,545,549,550,571,626,635,640,644,666,670,705,707,727,745,773,778,800,852,858,897,948,968,983,994 +0396_00074 15,73,87,89,96,110,134,145,168,179,245,259,359,380,415,421,461,473,487,506,508,514,521,534,550,569,592,662,671,717,733,747,772,788,796,836,854,900,918,935,968 +0396_00075 15,20,23,58,73,89,96,134,145,153,182,229,241,244,272,308,311,312,321,380,421,445,475,487,496,510,516,550,592,733,738,772,814,948,961,964,968,969,994,997 +0396_00076 45,51,53,134,153,181,185,206,207,227,233,235,259,260,265,270,278,281,292,347,349,352,385,390,392,427,430,432,502,516,550,573,583,626,649,691,725,728,761,776,779,790,800,802,812,820,867,915,943,948,957,968,1019 +0396_00077 1,4,11,15,20,26,29,43,44,89,96,132,134,153,175,214,222,260,267,271,294,321,345,390,419,430,471,473,499,515,524,539,540,548,550,573,596,626,640,663,666,676,698,757,762,783,792,818,850,855,883,902,914,947,948,968,1006,1010 +0396_00078 15,62,66,96,107,134,136,145,153,161,175,207,230,231,237,270,315,351,365,392,421,476,487,500,522,523,524,550,558,588,925,948,954,968,989,994 +0396_00079 20,32,47,62,68,86,95,96,97,122,127,134,135,145,153,172,178,181,204,207,226,227,231,253,270,284,305,341,350,353,363,390,419,421,432,481,487,508,509,515,516,522,527,549,550,588,626,636,640,643,647,685,727,786,787,802,846,851,935,948,968,1019 +0396_00080 62,96,114,134,144,145,153,207,230,243,247,270,334,335,399,421,479,487,512,550,555,558,588,620,670,674,760,802,806,839,918,948,968,989 +0396_00081 20,44,51,53,65,73,134,153,164,181,192,206,207,220,227,235,265,292,330,346,347,360,367,390,392,415,440,476,508,515,516,520,605,626,649,658,703,705,727,744,762,775,779,790,800,802,813,886,916,948,959,968,1019 +0396_00082 14,20,22,35,38,73,96,125,134,145,153,158,167,172,207,265,310,322,366,421,451,487,488,495,508,516,550,551,573,601,626,647,665,727,756,799,968 +0396_00083 15,51,53,63,67,80,96,117,134,153,155,181,206,207,227,229,235,265,292,346,347,390,392,408,487,516,550,577,580,616,626,649,657,705,725,739,764,779,781,790,800,802,813,897,928,935,947,948,968,1019 +0396_00084 7,20,36,62,94,111,142,144,145,153,183,196,207,238,254,315,330,441,508,516,551,558,594,599,602,670,727,738,829,844,850,851,916,948,971,994,1010 +0396_00085 51,53,58,78,96,126,130,134,153,181,206,207,225,227,235,265,292,346,347,390,392,408,487,516,532,550,626,641,649,696,705,719,774,779,783,790,800,802,803,813,850,904,924,945,946,948,968,1019 +0396_00086 14,20,35,38,61,73,96,110,134,145,153,167,172,207,310,322,341,421,440,451,481,487,488,508,550,551,601,647,665,727,756,799,968 +0396_00087 9,15,20,62,67,79,89,96,119,125,134,137,145,153,175,178,196,270,294,388,391,413,421,422,443,487,508,524,550,588,597,628,661,670,694,715,727,737,772,773,786,792,838,851,879,883,909,917,928,940,948,968,994,1009 +0396_00088 12,20,53,74,81,83,90,109,115,116,134,146,207,220,236,245,296,339,366,373,381,383,385,393,401,405,420,446,461,467,475,487,508,515,516,525,530,537,550,553,560,585,595,603,686,727,739,751,771,772,781,802,824,827,873,874,917,948,968,999,1020 +0396_00089 15,45,51,53,89,134,153,160,178,181,206,207,227,235,260,265,270,278,281,292,347,360,390,392,430,516,550,555,586,598,612,626,649,654,667,728,772,776,779,786,790,799,800,802,812,820,842,873,943,948,968,1019 +0396_00090 5,15,20,25,26,65,89,120,134,150,153,161,165,181,198,222,245,255,285,288,290,302,315,326,329,369,408,415,443,450,452,477,490,492,499,500,508,513,523,566,572,574,585,614,626,635,647,656,702,727,763,772,782,855,898,904,926,934,936,948,968,973,981,1005,1014,1022 +0396_00091 5,15,20,21,25,26,89,97,134,150,153,165,222,245,255,269,285,288,290,303,311,315,326,343,361,384,408,443,450,452,477,490,492,499,503,508,513,517,523,566,574,614,626,647,656,727,744,768,772,782,819,836,840,855,880,898,900,924,926,934,936,948,968,995,1005,1014,1022 +0396_00092 5,15,19,20,21,25,26,89,107,117,134,148,153,165,214,222,245,255,267,269,285,288,308,311,315,326,343,351,357,361,399,401,408,450,490,492,499,503,508,513,517,558,566,580,603,614,626,647,656,727,742,744,772,819,836,840,855,898,900,926,936,948,968,996,1014,1022 +0396_00093 5,15,20,21,25,26,89,117,120,134,148,153,161,165,177,214,222,245,255,285,288,302,308,315,326,351,357,358,399,406,408,490,492,499,500,508,513,566,572,574,579,585,603,614,626,635,647,656,727,735,742,763,772,855,863,898,926,936,948,968,973,981,988,1014,1022 +0396_00094 47,62,96,114,120,134,144,145,148,153,160,187,204,207,213,221,230,245,270,298,334,335,337,353,399,421,459,472,479,487,508,512,523,524,525,550,558,564,572,588,603,670,686,725,779,802,806,839,852,918,943,948,968,977,989,1000 +0396_00095 1,11,15,23,26,29,42,44,48,71,89,134,141,144,152,153,160,175,185,207,222,224,226,231,234,245,269,283,291,296,322,335,340,347,353,367,373,374,375,391,398,405,423,430,451,461,512,521,524,526,534,540,545,549,550,580,590,592,626,640,642,654,668,672,673,729,730,757,765,772,774,808,819,870,911,948,968,976,977,992 +0396_00096 3,15,25,26,62,89,98,104,129,134,147,150,191,218,222,245,255,285,288,290,315,353,376,442,443,450,452,461,463,477,492,499,508,513,514,523,566,574,585,600,604,624,672,761,772,782,789,816,835,877,934,948,949,963,964,968,1005,1022 +0396_00097 9,15,20,29,34,51,67,88,110,111,134,153,175,203,237,242,245,260,295,296,322,335,346,347,369,371,386,387,394,411,418,425,430,443,454,467,488,495,499,508,515,524,549,550,555,561,583,619,620,626,635,640,643,654,676,683,686,727,733,735,756,763,773,788,800,812,832,846,897,902,936,947,954,968,987,994,1011 +0396_00098 14,20,38,73,94,96,134,145,153,167,172,207,226,239,310,421,436,451,480,487,488,508,550,551,601,626,647,665,677,727,756,799,968 +0396_00099 14,15,26,89,118,134,193,210,222,230,232,241,245,282,285,288,295,304,310,320,322,343,347,358,375,414,416,436,442,453,474,485,492,499,508,540,566,582,589,605,609,626,656,662,664,686,698,718,723,772,787,802,804,851,855,948,949,973,1014,1022 +0396_00100 14,15,17,26,47,89,131,134,137,139,219,222,241,258,271,281,285,288,290,295,312,320,343,375,393,405,425,453,492,499,512,566,604,605,618,622,626,628,656,662,664,698,718,722,772,802,803,821,832,835,855,903,936,948,949,968,973,992,1014,1022 +0396_00101 3,6,10,15,20,25,26,45,51,58,89,99,101,134,135,139,146,148,197,211,219,222,225,245,246,259,283,288,289,300,310,337,347,349,351,357,369,387,399,401,405,418,436,461,492,496,499,508,513,517,532,534,540,549,578,603,713,727,737,772,819,822,829,870,930,946,948,949,963,968,969,1014,1015,1018,1022 +0396_00102 5,15,20,26,34,47,89,119,134,144,153,165,206,222,245,260,285,288,290,302,326,361,368,395,408,430,443,450,452,477,490,492,496,499,502,503,508,513,516,517,519,566,574,614,626,647,656,727,741,744,768,772,819,830,836,840,855,898,900,916,920,926,934,936,938,948,964,968,995,1014 +0396_00103 4,22,64,76,80,96,109,124,134,148,153,181,206,207,221,227,243,247,257,272,292,328,340,346,347,360,376,390,407,408,424,430,467,487,503,506,516,519,542,547,549,550,597,626,641,649,654,662,683,692,702,705,708,714,728,738,741,762,763,778,779,781,786,796,797,800,813,832,912,943,948,968 +0396_00104 32,134,144,153,182,209,214,238,270,277,309,319,387,405,407,408,420,430,488,500,515,524,703,732,739,759,786,835,845,889,909,948,954,968,977,1009,1023 +0396_00105 20,23,35,47,85,95,96,125,134,144,145,150,151,153,170,171,207,220,221,227,251,257,271,292,298,347,351,367,390,394,408,421,487,496,497,506,507,508,513,516,530,531,550,577,590,597,637,662,705,714,726,727,735,781,786,797,800,813,817,832,838,890,897,898,935,948,958,968,973,977,1016 +0396_00106 15,20,35,96,131,134,144,145,153,175,182,207,214,227,237,242,298,310,351,381,421,423,461,478,487,508,524,534,550,565,606,658,678,727,784,802,809,829,837,873,894,899,914,948,954,958,968,971,973,980,994,998,1004,1006 +0396_00107 15,20,21,25,26,61,89,102,125,127,134,150,153,184,197,216,245,255,269,285,290,291,296,303,315,326,343,352,384,404,408,413,443,444,450,452,461,477,492,495,499,508,513,517,523,529,533,566,574,626,629,727,741,748,768,772,782,793,799,813,819,829,836,840,854,880,898,924,926,934,936,948,964,968,970,995,1005,1014,1022 +0396_00108 20,96,134,144,145,150,153,154,207,214,216,238,275,294,339,421,445,487,508,550,570,635,670,674,678,723,727,784,802,823,839,840,910,911,938,948,968,994,998 +0396_00109 15,26,83,87,89,95,128,134,148,193,195,207,222,239,240,245,247,252,281,288,357,368,375,419,442,452,486,492,499,508,513,574,626,635,667,690,716,718,721,756,766,772,793,804,826,851,855,885,902,906,936,948,968,1009,1022 +0396_00110 4,22,45,46,62,75,96,99,122,126,127,134,145,151,153,157,178,199,207,226,227,243,270,271,305,326,338,346,347,350,353,354,360,390,403,420,421,430,480,487,515,516,544,550,554,556,588,603,605,606,626,640,647,677,689,694,719,742,754,755,776,778,786,787,790,851,899,968,977,983 +0396_00111 15,20,54,67,73,89,94,96,134,145,153,167,175,196,207,222,239,254,260,291,298,303,308,347,380,383,419,421,428,430,461,487,488,497,508,512,524,544,545,550,592,601,602,615,638,643,647,672,702,713,727,782,783,790,818,863,878,887,948,958,968,990,994,1000,1023 +0396_00112 15,16,20,21,25,26,37,89,102,122,134,148,150,153,182,189,197,205,209,220,245,255,269,272,285,290,303,315,326,343,347,364,372,384,405,408,409,421,443,444,448,450,452,461,477,492,499,500,508,513,516,517,519,523,534,544,566,574,626,662,727,746,762,768,772,782,813,819,836,840,880,886,916,924,934,936,948,964,965,968,989,995,1005,1014,1022 +0396_00113 1,20,38,56,61,62,78,96,103,134,138,139,145,153,163,172,174,207,230,241,259,270,277,278,315,354,381,387,405,421,461,487,516,522,530,550,558,564,588,600,606,626,636,651,659,699,719,768,775,777,802,812,843,878,918,930,948,968,983,989 +0396_00114 15,20,21,25,26,31,62,89,102,125,127,134,150,153,197,245,255,269,284,285,290,292,303,315,326,343,384,407,408,413,443,444,450,452,461,477,492,499,508,513,517,523,529,533,547,566,574,626,629,711,712,727,731,768,772,782,790,805,813,819,829,836,839,840,852,880,898,924,926,934,936,948,964,968,974,994,995,1000,1005,1008,1014,1022,1023 +0396_00115 15,26,83,89,95,109,128,130,134,148,151,153,159,161,195,209,222,239,240,245,247,252,267,281,288,293,344,357,368,442,452,486,492,508,513,540,559,574,577,597,626,635,639,690,716,719,721,733,756,766,772,793,804,812,827,851,855,906,909,936,948,968,994,1009,1022 +0396_00116 14,20,38,62,94,96,109,134,145,146,153,169,188,195,236,260,347,360,364,383,389,407,421,456,458,467,468,481,487,488,489,508,511,515,516,520,550,575,588,626,649,650,727,744,751,778,826,842,860,863,871,873,874,897,938,948,968,980,994 +0396_00117 14,15,26,35,68,78,89,90,134,149,158,161,189,192,193,209,210,216,219,222,229,236,240,245,260,267,288,293,307,368,427,438,448,471,488,492,499,508,522,533,540,577,601,626,679,716,725,742,750,758,772,821,828,855,873,902,909,922,948,984,1009,1014,1022 +0396_00118 20,62,74,94,129,134,136,146,153,169,172,217,236,256,289,314,429,433,443,456,508,532,550,626,635,670,727,836,844,897,916,947,948,968,970,994 +0396_00119 10,19,20,30,94,134,144,153,211,220,234,260,270,278,281,296,305,316,347,366,392,397,431,489,500,508,515,516,522,530,550,582,589,626,658,672,683,686,702,727,731,771,780,807,812,814,874,878,889,948,968,977,993 +0396_00120 3,10,14,15,23,26,36,89,97,134,140,148,157,177,211,214,222,237,239,245,246,265,283,288,301,308,318,320,321,357,363,395,399,412,429,452,461,492,499,508,513,532,534,558,567,614,648,772,787,875,878,898,909,946,948,949,963,968,969,1014,1015,1022 +0396_00121 20,51,96,105,134,144,145,153,198,208,228,241,260,294,296,298,347,380,387,411,418,421,430,432,483,487,523,533,535,550,577,582,635,655,670,697,699,781,800,812,832,844,847,897,898,948,968,972,993,994 +0396_00122 15,26,32,83,89,95,128,134,148,151,153,195,222,238,239,245,247,252,281,288,344,357,368,423,442,452,475,484,486,492,495,508,513,559,563,574,597,626,635,642,690,716,718,721,730,733,756,766,772,793,804,812,851,855,906,916,936,948,968,994,1009,1022 +0396_00123 35,62,96,112,134,145,153,164,167,207,230,252,270,279,303,363,370,420,421,487,498,516,520,540,550,558,560,588,601,647,683,686,802,827,835,892,909,948,949,968,989 +0396_00124 14,15,17,25,26,38,39,53,89,101,117,121,134,140,161,209,214,216,222,240,255,258,267,282,288,315,354,373,405,448,461,492,499,513,562,566,577,601,610,622,626,656,671,732,742,770,772,782,801,816,825,855,862,909,921,934,939,944,948,949,968,969,973,984,1009,1014,1022 diff --git a/processed_data/0396/0396_fingerprints_ecfp6_isomeric_success.tsv b/processed_data/0396/0396_fingerprints_ecfp6_isomeric_success.tsv new file mode 100644 index 000000000..c743c790d --- /dev/null +++ b/processed_data/0396/0396_fingerprints_ecfp6_isomeric_success.tsv @@ -0,0 +1,125 @@ +id bits.on +0396_00001 20,34,85,89,134,139,153,159,197,212,311,319,321,326,341,342,351,384,387,390,401,405,422,432,442,461,481,508,524,578,626,652,678,710,719,727,740,743,746,783,842,887,936,968,974,975,987 +0396_00002 34,91,134,207,240,270,350,390,424,479,516,550,575,585,620,626,640,647,676,733,802,855,912,947,948,968,994,998 +0396_00003 15,62,96,134,145,148,153,175,190,233,270,333,356,421,450,451,487,524,550,586,588,612,662,838,861,888,889,968,972,994,1009,1012 +0396_00004 22,29,58,122,127,134,151,153,167,192,207,227,390,393,474,487,514,515,516,527,550,554,562,586,626,640,647,676,696,781,787,792,895,899,948,968,994 +0396_00005 1,11,15,26,41,42,50,54,89,109,134,159,173,175,222,226,231,253,276,285,291,318,331,332,353,374,401,437,444,461,473,478,496,512,524,534,537,540,550,557,561,592,626,631,640,666,686,713,717,739,764,774,838,891,893,905,936,948,968,970,994,1014 +0396_00006 134,141,153,163,207,222,270,281,481,531,550,558,620,626,640,676,687,733,802,819,863,947,948,968,970,989 +0396_00007 1,11,15,26,42,89,134,140,175,182,191,222,226,231,245,260,267,269,283,291,302,353,373,374,394,398,423,461,485,496,502,508,512,524,534,540,550,555,565,592,595,626,640,666,681,686,718,724,727,774,778,806,830,838,843,853,855,906,940,943,948,951,954,968,1022 +0396_00008 5,134,153,189,207,270,279,281,363,516,550,558,594,620,626,640,669,676,733,802,806,819,947,948,968,970,989,994,998 +0396_00009 87,106,141,144,153,207,231,339,373,431,481,589,626,762,778,802,808,863,886,948,977,999,1023 +0396_00010 4,15,25,43,52,53,84,89,133,134,143,175,180,193,207,242,245,336,379,392,397,463,487,491,498,506,508,511,512,516,524,550,552,554,602,618,626,662,772,781,786,797,802,806,812,841,857,867,908,923,936,948,968,971,988,1005,1024 +0396_00011 17,26,35,110,115,122,134,144,153,170,207,226,227,251,310,390,459,515,516,527,532,626,640,647,676,714,787,822,946,948,968,977,995 +0396_00012 35,46,75,122,127,134,144,151,153,170,207,226,227,251,271,305,326,350,353,390,403,420,459,515,516,532,544,550,605,626,640,647,677,689,714,719,746,787,822,948,968,977 +0396_00013 1,6,11,15,26,42,85,89,113,134,135,175,222,226,231,245,276,285,291,302,318,353,374,409,461,478,480,496,505,508,512,524,534,540,550,561,580,592,601,603,621,626,630,640,666,686,706,713,738,744,772,774,778,783,806,838,840,853,936,948,968,994,1014,1022 +0396_00014 53,62,122,134,136,146,153,159,197,206,207,227,235,236,237,305,334,350,390,409,440,495,508,516,522,527,530,550,626,647,787,790,802,809,948,968,1003,1019 +0396_00015 20,45,51,53,134,153,181,206,207,227,235,260,265,270,278,281,288,292,341,347,390,392,429,440,446,481,508,516,522,550,589,626,649,702,727,728,779,790,800,802,812,820,874,943,948,968,1019 +0396_00016 44,53,96,134,141,145,167,207,224,390,403,421,481,483,487,550,568,601,626,647,789,802,948,956,968 +0396_00017 20,69,134,146,201,233,236,249,278,280,343,405,407,425,481,493,508,516,555,595,631,670,686,727,762,773,777,780,874,948,960,965,1011 +0396_00018 51,96,104,109,134,145,191,249,335,388,405,408,421,425,481,487,488,507,533,550,554,615,680,773,872,887,896,968,987 +0396_00019 13,96,134,145,167,207,257,274,390,421,487,514,516,550,601,617,626,631,647,725,802,891,948,958,968,994,998,1002 +0396_00020 53,96,134,145,167,207,208,224,390,421,442,487,516,550,601,626,628,647,694,725,802,891,920,948,956,968,994,998 +0396_00021 20,81,116,134,147,153,159,170,272,295,385,389,393,401,405,451,487,508,545,550,585,605,670,707,725,727,745,852,897,898,922,948,968,994 +0396_00022 1,4,11,15,26,41,42,50,54,89,109,134,159,173,175,182,201,222,253,276,285,286,318,331,347,353,374,378,419,437,444,446,461,473,478,496,512,524,534,537,540,549,550,557,561,626,631,666,686,705,709,713,717,739,764,778,838,891,893,905,936,948,968,989,994,1014,1016 +0396_00023 8,12,15,20,26,55,134,153,164,201,222,245,264,273,365,388,481,506,508,540,550,559,584,610,617,644,662,716,766,797,819,858,862,887,948,968,984,988,994,1005,1022 +0396_00024 48,96,134,144,145,167,207,257,390,421,487,514,535,548,550,601,602,614,626,631,647,670,750,802,827,911,948,968 +0396_00025 17,26,115,122,134,149,153,207,226,227,239,246,253,270,279,281,310,363,390,471,515,516,522,527,550,558,620,626,640,647,669,676,715,733,787,802,819,946,947,948,968,970,989,995,1019 +0396_00026 62,87,96,134,141,145,153,207,230,270,363,421,481,487,550,558,588,676,802,917,948,968,989 +0396_00027 15,106,110,134,175,181,237,285,345,386,389,405,493,524,593,612,652,697,783,788,816,860,920,954,983,986,1022 +0396_00028 1,4,11,15,26,42,89,134,140,175,182,191,201,222,245,260,267,269,286,302,347,353,373,394,398,423,452,461,485,496,508,512,524,534,540,549,550,555,565,595,626,666,681,686,705,709,724,727,768,778,806,830,838,843,853,855,898,906,940,943,948,951,954,968,989,1016,1022 +0396_00029 15,24,87,91,96,134,141,153,185,207,270,278,281,290,422,445,461,481,496,515,550,642,768,797,802,873,910,917,927,948,968,973,989,1012 +0396_00030 15,18,32,57,73,89,94,96,134,145,233,260,298,308,380,383,421,461,484,487,550,556,559,581,592,655,662,682,707,782,783,873,912,914,948,968 +0396_00031 15,27,37,73,89,96,134,145,164,175,198,253,260,295,298,370,380,382,421,461,487,524,531,550,592,613,666,669,686,688,707,718,762,782,948,968,974,1023 +0396_00032 96,111,134,136,145,153,167,207,227,322,367,421,487,516,550,601,620,647,797,802,940,948,968,998 +0396_00033 62,96,134,145,153,207,230,270,421,472,487,516,550,558,585,588,592,594,635,802,948,953,968,989,994,998,1020 +0396_00034 4,15,35,40,110,134,144,153,169,170,194,201,206,207,224,227,245,251,277,292,335,346,347,390,408,412,417,442,487,506,508,516,550,584,624,626,636,639,649,662,705,708,709,714,766,779,781,786,797,800,813,818,832,948,968,977,998,1004,1022 +0396_00035 63,73,89,96,134,145,168,245,264,341,380,421,458,461,487,506,508,514,521,534,550,592,662,671,675,683,707,815,836,900,935,936,968 +0396_00036 9,20,28,56,82,93,96,134,145,148,153,207,297,298,410,421,466,483,487,508,550,607,648,670,727,802,852,897,898,931,948,968,994 +0396_00037 5,15,24,91,134,153,185,189,207,270,278,279,281,286,290,363,400,422,445,461,515,516,550,642,768,797,802,806,873,910,948,968,973,989,994,998,1012 +0396_00038 51,53,78,134,137,146,153,181,184,189,206,207,227,235,261,265,292,333,346,347,390,392,408,427,452,479,487,490,507,516,531,545,550,626,649,662,705,779,781,786,790,797,800,802,813,832,948,949,958,968,1019 +0396_00039 62,96,134,144,145,153,207,230,238,270,399,421,487,550,558,588,670,765,802,806,839,891,911,948,968,989 +0396_00040 11,28,62,96,134,145,149,153,192,207,230,246,262,270,279,323,360,363,400,420,421,487,516,550,558,588,610,650,685,802,835,892,909,948,953,968,989,1019 +0396_00041 1,15,35,39,40,69,89,134,144,153,163,169,170,180,186,187,194,206,207,224,227,251,292,326,331,346,347,370,390,394,408,412,413,432,442,487,498,516,540,550,564,573,624,626,649,705,708,714,779,781,800,813,898,908,936,948,968,977 +0396_00042 39,87,141,153,207,226,254,270,481,541,656,658,773,802,948,994 +0396_00043 45,62,96,126,134,144,145,153,221,270,333,421,436,481,487,550,588,590,870,893,898,948,968,977 +0396_00044 94,96,134,145,182,207,213,231,249,251,278,286,289,308,314,335,395,396,405,421,481,487,496,514,522,525,529,550,613,623,652,678,713,714,750,887,906,968,981,987,999 +0396_00045 3,15,22,26,41,52,89,96,99,110,134,146,159,174,175,222,223,245,254,260,274,302,332,357,359,360,377,382,421,425,430,433,439,450,461,469,473,477,487,491,508,524,530,540,544,550,557,561,581,587,601,612,638,650,662,677,679,701,727,733,739,758,782,810,838,849,861,893,932,964,968,983,984,990,1006 +0396_00046 62,96,130,134,144,145,153,221,270,367,393,421,487,516,550,563,588,771,785,819,893,898,920,948,968,977,998 +0396_00047 62,87,101,141,153,207,225,231,283,339,481,717,778,802,826,863,948,994,1021 +0396_00048 87,96,134,141,150,153,182,207,220,367,414,421,481,487,514,531,550,696,719,748,802,888,917,945,948,968,985,989 +0396_00049 15,20,32,89,94,96,107,122,134,138,141,145,154,167,207,217,226,233,237,276,404,421,427,473,487,508,523,526,550,593,601,626,647,662,727,772,785,804,888,968,1001 +0396_00050 4,36,96,128,134,153,181,189,207,238,347,363,408,426,487,499,516,549,550,696,703,705,719,778,798,800,802,806,863,945,948,968,989,994,998 +0396_00051 15,20,89,94,95,96,99,118,134,145,151,185,212,266,272,298,307,345,347,355,359,394,421,445,460,466,478,487,508,524,550,551,580,626,653,677,686,692,709,714,727,729,762,772,849,877,886,897,898,933,948,964,968 +0396_00052 62,71,73,96,104,134,144,145,153,207,230,240,270,421,487,549,550,558,584,588,626,670,692,749,760,802,821,865,883,896,909,918,948,968,989,1009 +0396_00053 19,87,96,109,134,141,142,153,207,220,270,281,343,481,522,542,550,558,676,686,802,917,948,968,989 +0396_00054 20,51,64,82,134,153,189,207,231,311,361,363,392,396,516,663,698,757,762,802,850,948,994,998,1008 +0396_00055 5,15,27,35,54,79,122,134,144,153,170,175,190,194,206,207,227,251,292,298,310,344,347,381,390,405,461,516,524,530,555,582,592,626,686,708,709,714,753,773,779,789,800,810,811,812,814,837,931,933,934,948,973,977 +0396_00056 20,51,53,62,68,88,104,134,136,152,153,172,181,206,207,227,230,235,265,278,292,346,347,365,366,390,392,458,508,515,516,530,550,586,597,614,626,649,657,663,683,705,709,727,750,757,762,774,779,790,800,802,813,829,887,915,948,968,994,1019 +0396_00057 45,51,52,53,101,134,153,178,181,206,207,227,235,260,265,270,278,280,281,292,347,360,365,390,392,430,516,535,549,550,612,626,649,667,728,779,786,790,800,802,812,820,943,948,968,1019 +0396_00058 15,20,45,60,73,89,96,111,134,145,153,169,172,207,221,245,257,264,280,290,332,341,347,379,380,421,440,481,487,508,524,540,550,578,592,701,702,727,740,816,905,953,968 +0396_00059 15,20,23,32,60,89,96,122,129,134,138,145,167,172,207,226,233,237,276,300,347,404,421,427,473,487,508,523,549,550,601,647,662,697,727,764,772,785,804,863,888,918,948,968,1001 +0396_00060 14,23,26,28,47,81,117,122,127,134,149,153,207,216,226,227,246,253,260,270,278,279,281,302,305,347,350,353,363,390,467,471,505,508,515,516,522,527,549,550,558,582,586,626,636,640,647,666,669,715,778,787,802,811,812,850,925,948,968,973,980,989,1008,1019 +0396_00061 15,35,40,44,58,134,144,153,169,170,190,194,199,204,206,207,216,224,227,237,245,251,272,292,346,347,390,408,412,442,487,508,516,550,582,584,585,624,626,649,654,683,697,705,708,714,779,781,800,813,890,937,948,968,977,1012,1022 +0396_00062 62,67,78,96,104,134,145,149,153,207,230,245,246,262,266,268,270,279,311,316,317,319,360,363,377,398,404,405,412,421,422,426,451,457,461,487,488,496,508,516,524,545,550,554,558,585,588,603,629,650,686,738,802,803,892,944,948,968,969,984,989,1019 +0396_00063 12,20,43,45,51,53,134,141,153,178,181,206,207,227,235,251,260,263,265,270,278,281,292,300,347,390,392,418,508,516,530,549,550,626,640,649,667,727,728,779,786,790,800,802,806,812,820,943,948,968,985,1019 +0396_00064 15,21,89,153,160,189,207,210,237,256,344,363,465,473,516,538,572,655,716,772,788,802,816,832,948,994,998 +0396_00065 15,20,26,66,90,96,134,135,145,153,169,175,222,241,308,347,353,381,410,421,423,487,496,505,508,524,540,544,550,641,663,686,727,792,830,853,854,856,889,914,948,968,994,997 +0396_00066 20,35,60,68,98,134,136,144,153,169,170,194,206,207,224,227,230,251,278,292,346,347,365,390,458,508,515,516,521,530,545,550,586,614,626,643,649,657,663,670,705,707,708,709,714,722,727,750,757,762,774,779,800,813,852,887,948,960,968,977,994,1011,1020 +0396_00067 62,96,114,119,134,138,144,145,153,155,158,207,230,270,289,296,334,335,399,421,461,479,485,487,512,550,552,558,588,654,670,717,802,806,839,915,918,929,948,968,989 +0396_00068 7,20,36,112,144,145,153,183,194,196,207,226,254,315,330,440,441,508,516,551,594,599,602,670,688,727,738,829,850,851,852,948,994,1010 +0396_00069 20,35,63,70,110,115,122,134,144,153,170,207,227,251,260,347,390,452,459,508,515,516,520,532,543,560,581,594,599,626,640,647,670,714,727,787,822,825,901,905,948,950,968,977 +0396_00070 31,51,53,58,96,130,134,153,174,181,206,207,227,235,257,265,292,346,347,390,392,408,433,487,507,516,550,586,626,649,705,739,763,779,790,800,802,803,813,850,854,946,948,963,968,1019 +0396_00071 15,30,32,89,96,108,134,135,144,145,149,214,233,237,276,280,294,324,369,373,404,421,427,473,487,515,550,626,635,651,662,678,772,784,953,968,996 +0396_00072 15,20,25,49,63,67,80,96,117,134,137,153,155,206,207,229,240,259,292,341,347,390,408,481,487,511,532,550,577,580,616,619,626,657,682,705,725,739,752,764,771,779,780,781,800,813,897,910,928,935,947,968 +0396_00073 4,20,134,153,163,201,226,274,347,353,389,401,451,486,508,515,545,549,550,571,626,635,640,644,666,670,705,707,727,745,773,778,800,852,858,897,948,968,983,994 +0396_00074 15,73,87,89,96,110,134,145,168,179,245,259,359,380,415,421,461,473,487,506,508,514,521,534,550,569,592,662,671,717,733,747,772,788,796,836,854,900,918,935,968 +0396_00075 15,20,23,58,73,89,96,134,145,153,182,229,241,244,272,308,311,312,321,380,421,445,475,487,496,510,516,550,592,733,738,772,814,948,961,964,968,969,994,997 +0396_00076 45,51,53,134,153,181,185,206,207,227,233,235,259,260,265,270,278,281,292,347,349,352,385,390,392,427,430,432,502,516,550,573,583,626,649,691,725,728,761,776,779,790,800,802,812,820,867,915,943,948,957,968,1019 +0396_00077 1,11,15,20,26,29,44,89,96,132,134,153,175,199,222,260,263,268,271,285,294,330,364,387,419,430,473,478,499,515,524,540,550,569,626,640,663,666,676,698,743,755,757,762,770,783,787,792,805,818,850,886,897,914,947,948,964,968,992,1010,1013 +0396_00078 15,62,66,96,107,134,136,145,153,161,175,207,230,231,237,270,315,351,365,392,421,476,487,500,522,523,524,550,558,588,925,948,954,968,989,994 +0396_00079 20,32,47,62,68,86,95,96,97,122,127,134,135,145,153,172,178,181,204,207,226,227,231,253,270,284,305,341,350,353,363,390,419,421,432,481,487,508,509,515,516,522,527,549,550,588,626,636,640,643,647,685,727,786,787,802,846,851,935,948,968,1019 +0396_00080 62,96,114,134,144,145,153,176,207,230,243,247,270,410,421,478,487,493,550,558,588,598,661,670,674,760,802,816,867,918,948,968,989,1020 +0396_00081 20,44,51,53,65,73,134,153,164,181,192,206,207,220,227,235,265,292,330,346,347,360,367,390,392,415,440,476,508,515,516,520,605,626,649,658,703,705,727,744,762,775,779,790,800,802,813,886,916,948,959,968,1019 +0396_00082 14,20,22,35,38,73,96,125,134,145,153,158,167,172,207,265,310,322,366,421,451,487,488,495,508,516,550,551,573,601,626,647,665,727,756,799,968 +0396_00083 15,51,53,63,67,80,96,117,134,153,155,181,206,207,227,229,235,265,292,346,347,390,392,408,487,516,550,577,580,616,626,649,657,705,725,739,764,779,781,790,800,802,813,897,928,935,947,948,968,1019 +0396_00084 7,20,36,62,94,111,142,144,145,153,183,196,207,238,254,315,330,441,508,516,551,558,594,599,602,670,727,738,829,844,850,851,916,948,971,994,1010 +0396_00085 51,53,58,78,96,126,130,134,153,181,206,207,225,227,235,265,292,346,347,390,392,408,487,516,532,550,626,641,649,696,705,719,774,779,783,790,800,802,803,813,850,904,924,945,946,948,968,1019 +0396_00086 14,20,35,38,61,73,96,110,134,145,153,167,172,207,310,322,341,421,440,451,481,487,488,508,550,551,601,647,665,727,756,799,968 +0396_00087 9,15,20,62,67,79,89,96,119,125,134,137,145,153,175,178,196,270,294,388,391,413,421,422,443,487,508,524,550,588,597,628,661,670,694,715,727,737,772,773,786,792,838,851,879,883,909,917,928,940,948,968,994,1009 +0396_00088 12,20,53,74,81,83,90,109,115,116,134,146,207,220,236,245,296,339,366,373,381,383,385,393,401,405,420,446,461,467,475,487,508,515,516,525,530,537,550,553,560,585,595,603,686,727,739,751,771,772,781,802,824,827,873,874,917,948,968,999,1020 +0396_00089 15,45,51,53,89,134,153,160,178,181,206,207,227,235,260,265,270,278,281,292,347,360,390,392,430,516,550,555,586,598,612,626,649,654,667,728,772,776,779,786,790,799,800,802,812,820,842,873,943,948,968,1019 +0396_00090 15,20,21,25,26,36,61,85,89,117,129,134,139,148,153,164,208,216,222,245,255,290,302,305,315,326,332,358,371,401,408,409,440,452,458,477,499,508,513,566,574,584,592,614,626,648,653,681,684,713,727,751,772,782,801,804,843,852,855,862,898,926,934,943,948,968,973,1005,1022 +0396_00091 15,20,25,26,36,61,85,89,129,134,139,148,153,164,222,245,255,290,294,305,315,325,326,350,358,408,413,452,476,477,499,508,513,517,523,527,566,574,592,614,626,640,681,684,727,730,766,772,784,790,801,819,822,835,843,852,855,862,898,925,926,927,934,936,948,968,1005,1009,1022 +0396_00092 15,20,25,26,36,61,72,85,89,102,129,134,139,141,148,153,205,211,222,233,245,255,305,315,326,350,351,357,358,399,408,413,469,499,508,513,517,523,527,566,603,610,626,640,681,704,727,730,755,766,768,772,774,790,801,819,822,836,852,855,862,898,926,936,948,968,1009,1019,1022 +0396_00093 15,20,21,25,26,36,61,72,85,89,117,129,134,139,141,148,153,208,216,222,245,255,302,305,313,315,326,351,357,358,399,401,408,449,458,472,499,508,513,566,603,626,627,648,649,681,713,727,733,749,751,755,768,772,782,801,836,852,855,862,898,926,948,968,973,1019,1022 +0396_00094 47,62,96,114,120,134,144,145,148,153,160,187,204,207,213,221,230,245,270,298,334,335,337,353,399,421,459,472,479,487,508,512,523,524,525,550,558,564,572,588,603,670,686,725,779,802,806,839,852,918,943,948,968,977,989,1000 +0396_00095 1,11,15,26,42,44,58,82,89,113,116,132,134,139,141,144,152,153,160,175,176,185,186,196,209,218,222,226,231,269,291,334,340,347,352,353,366,373,374,394,398,405,430,436,439,461,476,488,511,512,524,526,530,534,540,545,546,549,550,555,560,592,595,626,640,642,644,650,668,672,673,685,765,772,774,789,798,819,847,948,951,968,977 +0396_00096 3,15,25,26,85,89,109,134,148,162,164,191,204,222,233,245,255,290,315,331,358,396,452,461,477,499,508,513,537,550,566,574,585,592,595,601,610,613,614,622,659,684,747,754,772,801,843,855,917,928,934,948,963,968,969,970,1005,1011,1022 +0396_00097 9,15,20,29,34,51,67,88,110,111,134,153,175,203,237,242,245,260,295,296,322,335,346,347,369,371,386,387,394,411,418,425,430,443,454,467,488,495,499,508,515,524,549,550,555,561,583,619,620,626,635,640,643,654,676,683,686,727,733,735,756,763,773,788,800,812,832,846,897,902,936,947,954,968,987,994,1011 +0396_00098 14,20,38,73,94,96,134,145,153,167,172,207,226,239,310,421,436,451,480,487,488,508,550,551,601,626,647,665,677,727,756,799,968 +0396_00099 15,26,49,85,89,102,105,118,120,134,147,193,206,222,230,232,245,265,282,285,304,305,316,322,347,352,358,436,442,474,482,499,508,540,541,566,571,582,609,626,662,686,694,723,764,772,787,801,851,855,879,908,948,962,968,969,971,973,1000,1022 +0396_00100 15,18,26,39,47,49,71,85,87,89,102,120,134,206,219,222,258,265,271,281,285,289,305,316,332,352,358,390,397,405,410,425,429,432,436,482,499,508,541,566,571,622,626,628,662,706,722,764,772,801,803,843,855,903,925,936,948,968,969,971,973,1022 +0396_00101 3,9,15,20,25,26,63,85,89,134,147,148,150,156,186,211,222,238,245,292,300,310,328,347,351,357,358,390,399,401,459,461,462,464,466,473,491,499,502,508,513,517,532,534,540,549,553,562,587,603,621,635,654,689,724,727,769,772,787,801,819,820,829,858,867,888,906,909,946,948,949,963,968,969,987,1015,1022 +0396_00102 15,20,26,36,45,60,61,76,85,89,92,129,134,139,153,200,222,245,260,290,302,305,326,358,372,384,408,413,452,461,476,477,499,508,513,516,517,523,527,566,574,583,592,594,614,626,640,681,727,730,732,772,790,801,819,830,843,852,855,862,878,898,916,925,926,934,936,948,964,968,991,1009 +0396_00103 4,22,64,76,80,96,109,124,134,148,153,181,206,207,221,227,243,247,257,272,292,328,340,346,347,360,376,390,407,408,424,430,467,487,503,506,516,519,542,547,549,550,597,626,641,649,654,662,683,692,702,705,708,714,728,738,741,762,763,778,779,781,786,796,797,800,813,832,912,943,948,968 +0396_00104 32,134,144,153,182,209,214,238,270,277,309,319,387,405,407,408,420,430,488,500,515,524,703,732,739,759,786,835,845,889,909,948,954,968,977,1009,1023 +0396_00105 20,23,35,47,85,95,96,125,134,144,145,150,151,153,170,171,207,220,221,227,251,257,271,292,298,347,351,367,390,394,408,421,487,496,497,506,507,508,513,516,530,531,550,577,590,597,637,662,705,714,726,727,735,781,786,797,800,813,817,832,838,890,897,898,935,948,958,968,973,977,1016 +0396_00106 14,15,20,35,96,124,131,134,140,144,145,153,175,207,209,214,227,237,298,310,351,380,381,421,445,461,478,487,508,524,534,550,565,606,636,638,678,727,784,802,829,837,848,873,885,899,914,948,954,958,968,980,994,998 +0396_00107 15,20,25,26,61,85,89,98,134,148,153,164,184,189,222,226,229,245,255,276,284,289,290,315,325,326,358,387,404,408,413,445,452,461,476,477,499,508,513,517,527,536,537,558,566,574,592,614,626,627,650,684,715,727,761,766,772,784,790,801,819,822,829,835,843,859,898,909,925,926,927,934,936,948,964,968,1005,1009,1022 +0396_00108 20,96,134,144,145,150,153,154,207,214,216,238,275,294,339,421,445,487,508,550,570,635,670,674,678,723,727,784,802,823,839,840,910,911,938,948,968,994,998 +0396_00109 3,15,26,38,46,75,85,89,134,148,195,222,226,239,243,245,247,252,254,277,307,344,352,357,368,398,442,452,454,499,502,508,513,571,574,626,634,635,659,690,721,741,756,766,772,794,801,804,822,851,855,906,948,968,971,985,1022 +0396_00110 4,22,45,46,62,75,96,99,122,126,127,134,145,151,153,157,178,199,207,226,227,243,270,271,305,326,338,346,347,350,353,354,360,390,403,420,421,430,480,487,515,516,544,550,554,556,588,603,605,606,626,640,647,677,689,694,719,742,754,755,776,778,786,787,790,851,899,968,977,983 +0396_00111 15,20,54,67,73,89,94,96,134,145,153,167,175,196,207,222,239,254,260,291,298,303,308,347,380,383,419,421,428,430,461,487,488,497,508,512,524,544,545,550,592,601,602,615,638,643,647,672,702,713,727,782,783,790,818,863,878,887,948,958,968,990,994,1000,1023 +0396_00112 15,20,23,25,26,85,89,98,134,143,148,153,164,170,182,220,226,245,255,278,290,303,315,325,347,358,372,381,405,408,409,413,421,452,461,476,477,499,508,513,517,527,534,544,552,555,566,569,574,592,614,626,649,661,662,684,690,715,718,727,746,762,766,772,779,781,784,801,819,822,835,839,843,886,909,925,927,934,936,948,964,968,989,1005,1009,1020,1022 +0396_00113 1,20,38,56,61,62,78,96,103,134,138,139,145,153,163,172,174,207,230,241,259,270,277,278,315,354,381,387,405,421,461,487,516,522,530,550,558,564,588,600,606,626,636,651,659,699,719,768,775,777,802,812,843,878,918,930,948,968,983,989 +0396_00114 15,20,25,26,62,85,89,98,109,134,148,153,164,189,226,229,245,255,290,292,303,315,325,326,358,408,413,422,452,461,476,477,499,508,513,517,527,537,548,558,566,574,581,592,614,621,626,650,684,715,727,766,768,772,784,801,803,819,822,829,835,839,843,857,898,909,925,926,927,934,936,948,964,968,974,982,994,1000,1003,1005,1008,1009,1016,1022,1023 +0396_00115 15,26,34,38,85,89,134,148,153,160,195,196,197,204,222,239,240,245,247,252,254,267,303,340,344,357,368,380,388,403,430,442,452,454,508,513,559,574,596,626,634,635,690,721,756,766,772,794,801,804,822,851,855,876,906,909,913,945,948,954,968,985,994,999,1009,1022 +0396_00116 14,20,38,62,94,96,109,134,145,146,153,169,188,195,236,260,347,360,364,383,389,407,421,456,458,467,468,481,487,488,489,508,511,515,516,520,550,575,588,626,649,650,727,744,751,778,826,842,860,863,871,873,874,897,938,948,968,980,994 +0396_00117 10,15,26,38,55,68,78,85,89,105,134,149,192,222,223,229,234,240,245,260,267,289,316,322,358,362,415,430,458,499,508,519,540,574,596,617,626,634,636,655,671,672,679,725,726,730,742,758,772,801,821,828,855,866,870,873,902,903,909,913,948,1009,1022 +0396_00118 20,62,74,94,129,134,136,146,153,169,172,217,236,256,289,314,429,433,443,456,508,532,550,626,635,670,727,836,844,897,916,947,948,968,970,994 +0396_00119 10,19,20,30,94,134,144,153,211,220,234,260,270,278,281,296,305,316,347,366,392,397,431,489,500,508,515,516,522,530,550,582,589,626,658,672,683,686,702,727,731,771,780,807,812,814,874,878,889,948,968,977,993 +0396_00120 3,12,14,15,26,72,85,89,92,124,134,135,148,162,211,222,239,245,249,254,283,316,318,321,324,334,357,358,396,399,452,461,499,508,513,532,533,534,558,587,642,661,724,755,769,772,778,787,801,812,875,936,948,963,968,969,987,1015,1019,1022 +0396_00121 20,51,96,105,134,144,145,153,198,208,228,241,260,294,296,298,347,380,387,411,418,421,430,432,483,487,523,533,535,550,577,582,635,655,670,697,699,781,800,812,832,844,847,897,898,948,968,972,993,994 +0396_00122 15,26,34,38,55,64,65,85,89,134,140,148,153,195,204,222,239,245,247,252,254,303,340,344,357,368,388,442,451,452,454,508,513,552,555,559,574,626,634,635,690,721,756,766,772,794,801,804,822,851,855,869,906,948,964,968,983,985,994,999,1022 +0396_00123 35,62,96,112,134,145,153,164,167,207,230,252,270,279,303,363,370,420,421,487,498,516,520,540,550,558,560,588,601,647,683,686,802,827,835,892,909,948,949,968,989 +0396_00124 15,17,25,26,39,82,85,89,121,134,180,222,240,255,258,267,282,301,305,311,315,316,328,341,354,358,362,383,405,430,446,461,499,513,566,574,581,593,595,596,622,626,636,732,755,768,772,801,819,836,855,862,863,866,909,913,921,934,944,948,964,968,969,973,1009,1012,1022 diff --git a/processed_data/0396/0396_fingerprints_maccs_canonical_success.tsv b/processed_data/0396/0396_fingerprints_maccs_canonical_success.tsv new file mode 100644 index 000000000..34b002e9c --- /dev/null +++ b/processed_data/0396/0396_fingerprints_maccs_canonical_success.tsv @@ -0,0 +1,125 @@ +id bits.on +0396_00001 38,53,54,57,62,65,72,75,77,79,80,82,83,84,85,89,90,91,92,95,96,97,109,110,117,120,121,122,127,131,132,133,135,137,139,140,142,143,144,146,148,150,151,152,153,154,155,156,157,158,159,161,162,164,165 +0396_00002 54,93,95,113,127,131,139,143,149,151,152,156,157,158,159,160,161,162,163,164,165 +0396_00003 75,79,82,85,86,91,98,100,104,111,118,120,121,122,129,137,138,142,145,147,148,151,153,155,158,161,162,163,165 +0396_00004 54,82,86,91,95,100,104,113,114,116,127,131,132,138,139,143,151,152,153,155,157,158,159,160,161,162,163,164,165 +0396_00005 57,66,72,75,83,85,86,91,93,96,98,99,100,101,105,111,112,113,115,116,120,121,122,127,128,129,131,137,139,143,144,145,146,147,148,152,153,156,157,158,159,160,161,162,163,164,165 +0396_00006 84,104,111,113,115,127,131,139,143,151,152,155,156,157,158,160,161,162,163,164,165 +0396_00007 57,66,72,75,83,85,86,89,90,91,93,95,96,98,100,101,104,105,108,111,112,113,115,116,118,120,121,122,127,128,129,131,132,137,139,140,143,144,145,146,147,148,152,153,154,156,157,158,159,160,161,162,163,164,165 +0396_00008 93,104,111,113,115,116,127,131,139,143,149,151,152,155,156,157,158,160,161,162,163,164,165 +0396_00009 66,74,84,90,91,104,108,111,112,115,116,118,131,132,139,141,147,149,151,152,155,156,157,158,160,161,164 +0396_00010 19,37,54,65,74,77,79,80,83,85,90,91,95,96,97,100,104,105,106,108,110,111,113,117,120,121,122,127,131,133,137,139,142,143,144,147,148,149,150,151,152,153,154,156,157,158,159,160,161,162,163,164,165 +0396_00011 53,54,66,74,82,89,95,100,104,112,113,116,127,131,132,139,141,143,146,149,151,152,153,155,156,157,158,159,160,161,162,163,164,165 +0396_00012 53,54,66,74,82,89,90,95,100,104,109,112,113,116,127,131,132,138,139,141,143,144,146,149,150,151,152,153,155,156,157,158,159,160,161,162,163,164,165 +0396_00013 57,66,72,75,83,85,86,93,96,98,100,101,105,108,111,112,113,115,116,118,120,121,122,127,128,129,132,137,139,143,144,145,146,147,148,152,153,154,156,157,158,159,160,161,162,163,164,165 +0396_00014 32,33,51,54,55,58,60,61,67,69,73,74,82,88,93,94,95,100,102,104,106,112,116,117,124,130,131,132,133,135,136,139,141,142,146,148,149,151,152,153,155,156,157,158,159,160,161,162,163,164,165 +0396_00015 54,72,74,82,84,90,92,95,97,100,104,109,110,111,113,116,117,126,127,131,132,138,139,142,143,146,149,151,152,153,154,155,156,157,158,159,160,161,162,163,164,165 +0396_00016 54,84,95,131,139,151,152,156,157,158,160,161,162,163,164,165 +0396_00017 32,33,36,47,51,52,55,58,59,60,61,64,65,67,69,73,77,79,80,81,83,84,88,92,94,95,96,97,102,106,110,112,117,120,121,124,130,131,133,135,136,137,142,146,148,151,154,156,158,159,160,161,162,164,165 +0396_00018 36,38,47,53,62,65,77,80,81,83,84,88,96,106,120,121,131,133,135,137,142,144,150,151,156,158,161,162,163,165 +0396_00019 54,93,95,131,139,149,151,152,156,157,158,160,161,162,163,164,165 +0396_00020 54,93,95,131,139,149,151,152,156,157,158,160,161,162,163,164,165 +0396_00021 65,80,85,86,92,97,98,100,110,114,116,117,121,122,137,138,142,148,149,153,154,155,156,158,160,161,162,163,164,165 +0396_00022 57,66,72,75,83,85,86,91,93,96,98,99,100,101,105,111,112,113,115,116,120,121,122,126,127,128,129,137,139,143,144,145,146,147,148,149,152,153,156,157,158,159,160,161,162,163,164,165 +0396_00023 62,66,84,89,90,91,92,98,104,108,110,111,112,114,116,117,121,127,129,131,132,133,135,136,137,142,143,145,147,150,151,154,155,156,158,159,160,161,162,163,164,165 +0396_00024 74,85,86,93,95,122,139,141,148,149,152,156,157,158,160,161,162,163,164,165 +0396_00025 53,54,82,89,95,100,104,111,113,115,116,125,127,129,131,132,139,140,143,145,146,151,152,153,155,156,157,158,159,160,161,162,163,164,165 +0396_00026 84,104,111,115,151,155,156,158,160,161,162,163,165 +0396_00027 19,38,52,65,70,77,79,80,83,94,96,100,105,111,118,120,121,122,124,128,129,130,137,142,144,147,148,153,156,158,161,162,165 +0396_00028 57,66,72,75,83,85,86,89,90,91,93,95,96,98,100,101,104,105,108,111,112,113,115,116,118,120,121,122,126,127,128,129,132,137,139,140,143,144,145,146,147,148,149,152,153,154,156,157,158,159,160,161,162,163,164,165 +0396_00029 28,57,72,83,84,96,104,105,109,111,113,115,120,123,137,144,151,152,153,155,156,157,158,159,160,161,162,163,164,165 +0396_00030 57,62,82,91,95,98,100,104,108,109,111,116,120,121,132,137,138,145,147,150,151,152,153,156,157,158,160,161,162,163,164,165 +0396_00031 57,62,75,85,86,93,95,98,100,108,109,111,115,116,120,121,122,132,137,138,145,147,148,149,150,152,153,156,157,158,160,161,162,163,164,165 +0396_00032 82,86,93,100,115,149,151,153,155,158,160,161,162,163,165 +0396_00033 93,104,111,115,116,149,151,155,156,158,160,161,162,163,165 +0396_00034 54,66,72,74,82,90,91,92,95,97,98,100,104,105,109,110,111,112,113,116,117,121,126,127,128,131,132,135,137,138,139,141,142,143,144,145,146,147,149,151,152,153,154,155,156,157,158,159,160,161,162,163,164,165 +0396_00035 37,43,57,62,72,77,78,83,89,92,95,96,97,106,110,117,119,120,121,127,131,133,137,142,143,150,151,152,154,156,157,158,159,161,162,163,164,165 +0396_00036 85,86,95,100,114,116,122,138,141,148,149,152,153,154,155,156,158,160,161,162,163,164,165 +0396_00037 28,57,72,83,93,96,104,105,109,111,113,115,116,120,123,137,144,149,151,152,153,155,156,157,158,159,160,161,162,163,164,165 +0396_00038 54,65,72,74,82,83,90,95,96,97,100,104,105,109,113,116,121,126,127,131,132,137,138,139,142,143,149,151,152,153,155,156,157,158,159,160,161,162,163,164,165 +0396_00039 74,85,86,93,111,115,116,122,141,148,149,155,156,158,160,161,162,163,165 +0396_00040 41,80,82,100,104,108,111,115,116,128,129,142,147,151,153,155,156,158,160,161,162,163,165 +0396_00041 54,66,72,74,82,90,95,97,100,104,105,109,112,113,116,126,127,128,129,131,132,138,139,140,141,143,144,145,146,149,150,151,152,153,155,156,157,158,159,160,161,162,163,164,165 +0396_00042 84,91,104,108,111,114,115,116,141,149,151,155,156,158,160,161 +0396_00043 66,74,84,104,111,112,115,149,151,155,156,158,160,161,162,163,165 +0396_00044 25,38,53,62,65,77,79,80,84,98,105,106,120,121,125,131,133,135,137,142,144,145,150,151,156,158,161,162,163,165 +0396_00045 19,26,50,57,66,76,80,83,85,86,89,92,96,97,98,99,100,101,105,109,110,111,112,117,120,121,122,127,128,129,132,135,137,138,142,143,144,145,147,148,152,153,154,156,157,158,159,161,162,163,164,165 +0396_00046 66,74,93,104,111,112,115,116,141,149,151,155,156,158,160,161,162,163,165 +0396_00047 84,90,91,104,108,111,114,115,116,118,129,147,149,151,155,156,158,160,161 +0396_00048 84,104,111,115,116,144,149,150,151,155,156,158,160,161,162,163,165 +0396_00049 53,82,90,91,97,98,100,104,111,118,121,123,129,131,137,139,145,147,151,153,154,156,157,158,159,161,162,163,164,165 +0396_00050 93,104,108,111,113,115,116,126,127,141,143,144,149,150,151,152,155,156,157,158,160,161,162,163,164,165 +0396_00051 19,75,83,85,89,91,93,96,97,98,105,108,111,116,121,122,123,126,127,128,129,132,136,137,139,140,143,145,146,147,148,150,152,154,156,157,158,159,160,161,162,163,164,165 +0396_00052 17,85,86,93,100,111,115,116,122,129,148,149,153,155,156,158,160,161,162,163,165 +0396_00053 84,104,111,115,149,151,155,156,158,160,161,162,163,165 +0396_00054 50,74,76,90,93,99,104,108,111,115,116,141,147,149,151,155,156,158,160,161 +0396_00055 33,36,38,54,57,58,62,65,66,67,72,74,75,77,79,80,82,83,85,86,88,90,92,94,95,96,97,98,100,104,109,110,111,112,113,116,117,118,120,121,122,124,126,127,129,130,131,132,133,135,137,138,139,141,142,143,144,146,147,148,149,150,151,152,153,155,156,157,158,159,160,161,162,163,164,165 +0396_00056 54,72,74,82,89,90,92,95,97,100,104,109,110,111,113,114,115,116,117,126,127,131,132,133,135,136,138,139,140,141,142,143,144,146,147,149,150,151,152,153,154,155,156,157,158,159,160,161,162,163,164,165 +0396_00057 54,72,74,82,86,90,93,95,97,100,104,109,113,115,116,126,127,131,132,138,139,141,143,146,147,149,151,152,153,155,156,157,158,159,160,161,162,163,164,165 +0396_00058 62,75,79,83,84,85,86,91,92,95,96,100,104,110,111,117,121,122,127,128,129,132,136,137,138,142,143,148,150,151,153,154,155,156,158,159,161,162,163,164,165 +0396_00059 82,90,91,93,97,98,100,104,111,118,121,123,126,129,137,145,147,151,153,154,156,157,158,159,160,161,162,163,164,165 +0396_00060 54,82,93,95,100,104,110,111,113,115,116,117,125,126,127,129,131,132,133,135,139,140,142,143,144,145,146,149,150,151,152,153,154,155,156,157,158,159,160,161,162,163,164,165 +0396_00061 54,66,72,74,82,90,95,97,100,104,105,109,112,113,116,118,126,127,128,131,132,138,139,141,143,144,145,146,147,149,151,152,153,154,155,156,157,158,159,160,161,162,163,164,165 +0396_00062 37,38,65,75,77,79,80,82,83,85,89,92,93,95,96,97,98,100,104,105,106,108,110,111,113,115,116,117,120,121,122,125,127,128,129,136,137,138,141,142,143,144,145,147,148,149,150,151,153,154,155,156,158,159,160,161,162,163,164,165 +0396_00063 54,72,74,82,90,93,95,97,100,104,108,109,113,116,123,126,127,131,132,138,139,140,141,143,146,147,149,151,152,153,154,155,156,157,158,159,160,161,162,163,164,165 +0396_00064 91,93,104,108,111,115,116,118,128,129,147,149,151,155,156,158,160,161,163,165 +0396_00065 62,66,75,85,86,93,98,100,109,111,112,114,115,116,118,121,122,123,126,128,129,137,138,145,147,148,149,153,154,155,157,158,159,160,161,162,163,164,165 +0396_00066 37,54,66,72,74,77,82,85,86,89,90,95,97,100,104,106,109,110,112,113,114,116,117,122,126,127,131,132,133,135,136,138,139,140,141,142,143,144,146,148,149,150,151,152,153,154,155,156,157,158,159,160,161,162,163,164,165 +0396_00067 57,83,85,86,93,95,96,100,111,115,116,122,129,132,137,148,149,152,153,155,156,158,160,161,162,163,164,165 +0396_00068 74,79,85,86,92,93,95,99,100,108,110,111,114,117,122,129,136,141,142,148,149,153,154,155,156,158,159,160,161,164 +0396_00069 23,54,66,74,82,85,86,89,93,95,100,104,106,110,112,113,116,117,122,123,126,127,131,132,136,139,140,141,142,143,146,148,149,151,152,153,154,155,156,157,158,159,160,161,162,163,164,165 +0396_00070 34,54,72,74,82,90,95,97,99,100,104,109,113,116,126,127,131,132,138,139,143,144,146,149,150,151,152,153,155,156,157,158,159,160,161,162,163,164,165 +0396_00071 54,66,82,90,91,95,98,100,104,111,112,118,121,125,129,131,137,139,145,147,151,152,153,156,157,158,161,162,163,164,165 +0396_00072 24,38,53,54,69,71,72,77,78,84,90,91,94,95,97,102,104,105,109,111,113,119,124,125,126,127,131,132,139,142,143,145,146,151,152,153,155,156,157,158,159,161,162,163,164,165 +0396_00073 72,85,86,92,93,100,110,113,114,116,117,122,126,127,138,139,141,143,144,146,148,149,150,152,153,154,155,156,157,158,159,160,161,162,163,164,165 +0396_00074 22,37,57,62,72,77,78,83,89,91,92,95,96,97,106,110,111,117,119,120,121,127,133,137,142,143,150,151,152,154,156,157,158,159,161,162,163,164,165 +0396_00075 62,82,90,91,96,100,105,114,128,133,145,147,150,151,153,155,156,158,160,161,162,163,165 +0396_00076 54,72,74,82,86,90,95,97,100,104,108,109,113,116,126,127,129,131,132,138,139,140,141,143,146,147,149,151,152,153,155,156,157,158,159,160,161,162,163,164,165 +0396_00077 50,66,74,75,76,85,86,98,99,100,101,105,108,111,112,113,115,116,121,122,127,128,129,137,138,139,141,143,144,145,147,148,149,150,152,153,155,156,157,158,160,161,162,163,164,165 +0396_00078 75,83,85,86,96,100,108,111,114,115,118,121,122,128,129,137,138,147,148,153,155,156,158,160,161,162,163,165 +0396_00079 53,54,82,84,89,90,92,95,97,100,104,110,111,113,115,116,117,125,127,128,129,131,132,139,142,143,144,145,146,147,150,151,152,153,154,155,156,157,158,159,160,161,162,163,164,165 +0396_00080 85,86,93,100,111,115,116,122,125,129,145,148,149,153,155,156,158,160,161,162,163,165 +0396_00081 54,72,74,82,90,95,97,100,104,108,109,113,116,123,126,127,131,132,138,139,140,141,143,144,146,149,150,151,152,153,154,155,156,157,158,159,160,161,162,163,164,165 +0396_00082 24,51,60,61,67,68,69,71,72,73,81,88,89,90,92,94,97,102,104,110,111,117,124,125,130,131,132,136,139,145,146,148,151,153,154,155,156,158,159,161,162,163,164,165 +0396_00083 54,72,74,82,90,95,97,100,104,105,109,113,116,125,126,127,131,132,138,139,143,145,149,151,152,153,155,156,157,158,159,160,161,162,163,164,165 +0396_00084 74,79,85,86,92,93,95,99,100,108,110,111,114,115,117,122,128,129,136,141,142,147,148,149,153,154,155,156,158,159,160,161,164 +0396_00085 34,54,72,74,82,90,95,97,99,100,104,109,113,116,126,127,128,131,132,138,139,143,144,149,150,151,152,153,155,156,157,158,159,160,161,162,163,164,165 +0396_00086 51,60,61,67,73,81,84,88,89,92,97,102,104,110,111,117,124,125,132,136,145,148,151,153,154,155,156,158,159,161,162,163,164,165 +0396_00087 75,80,85,86,92,98,100,110,111,114,117,118,121,122,125,128,129,132,133,135,137,138,142,145,147,148,153,154,155,156,158,160,161,162,163,164,165 +0396_00088 32,33,37,43,51,53,55,58,59,60,61,64,65,67,69,73,74,77,80,81,88,89,94,97,98,102,106,110,112,117,121,124,125,130,131,133,135,136,137,141,142,144,145,146,148,149,150,151,154,156,158,159,160,161,162,163,164,165 +0396_00089 22,54,72,74,82,86,90,95,97,100,104,109,113,116,126,127,128,129,131,132,138,139,143,146,147,149,151,152,153,155,156,157,158,159,160,161,162,163,164,165 +0396_00090 26,50,53,66,72,76,82,89,90,91,96,99,104,105,108,109,112,115,116,118,127,128,129,131,132,136,139,140,143,145,146,147,149,150,152,153,154,155,157,159,160,163,164,165 +0396_00091 26,50,53,66,72,76,82,89,90,91,96,99,104,105,108,109,112,115,116,118,127,128,129,131,132,136,139,140,143,145,146,147,149,150,152,153,154,155,157,159,160,163,164,165 +0396_00092 26,50,53,66,72,76,82,89,90,91,96,99,104,105,108,109,112,115,116,118,127,128,129,131,132,136,139,140,143,145,146,147,149,150,152,153,154,155,157,159,160,163,164,165 +0396_00093 26,50,53,66,72,76,82,89,90,91,96,99,104,105,108,109,112,115,116,118,127,128,129,131,132,136,139,140,143,145,146,147,149,150,152,153,154,155,157,159,160,163,164,165 +0396_00094 52,62,65,74,75,79,80,83,85,86,92,93,94,95,96,97,100,108,110,111,113,115,116,117,120,121,122,124,125,127,129,133,135,137,141,142,143,144,145,148,149,150,153,154,155,156,158,160,161,162,163,164,165 +0396_00095 22,57,66,72,74,75,83,85,86,89,90,91,93,96,98,100,101,105,108,111,112,113,116,118,120,121,122,126,127,128,129,131,132,137,138,139,140,141,143,144,145,146,147,148,149,150,152,153,155,156,157,158,159,160,161,162,163,164,165 +0396_00096 26,50,57,66,76,98,99,105,108,112,115,116,118,123,127,128,129,132,136,137,143,145,146,147,149,152,154,157,159,160,163,164,165 +0396_00097 36,62,75,81,83,85,86,88,95,96,98,100,105,109,111,113,118,120,121,122,125,126,127,128,129,131,132,137,138,139,140,143,144,145,146,147,148,150,152,153,154,155,157,158,159,161,162,163,164,165 +0396_00098 51,60,61,67,73,81,88,89,102,104,123,124,125,132,136,139,145,146,148,153,154,155,157,159,162,163,164,165 +0396_00099 52,53,65,66,68,69,80,83,90,91,92,94,95,96,97,104,105,108,110,111,112,113,115,116,117,118,120,121,124,127,128,129,131,132,137,139,141,142,143,144,145,147,149,150,151,152,154,156,157,159,160,161,162,163,164,165 +0396_00100 52,54,65,66,69,80,83,90,91,94,95,96,97,104,105,108,112,115,116,118,120,121,124,127,128,129,131,132,137,139,141,142,143,144,145,147,149,150,151,152,156,157,159,160,161,162,163,164,165 +0396_00101 16,19,22,26,50,57,66,76,83,93,96,99,105,108,112,115,116,118,120,123,126,127,128,129,132,136,137,140,141,143,145,146,147,149,152,154,157,159,160,163,164,165 +0396_00102 26,50,53,66,72,76,82,89,90,91,96,99,104,105,108,109,112,115,116,127,128,129,131,132,136,139,140,141,143,145,146,147,149,150,152,153,154,155,157,159,160,163,164,165 +0396_00103 54,65,72,82,83,86,90,91,93,95,96,97,100,104,105,109,111,113,121,125,126,127,128,129,131,132,137,138,139,140,142,143,144,145,146,147,150,151,152,153,155,156,157,158,159,160,161,162,163,164,165 +0396_00104 41,52,65,66,74,75,77,79,80,83,94,96,100,111,112,120,121,122,124,137,141,142,148,149,153,155,156,158,160,161,162,163,165 +0396_00105 65,66,72,74,82,83,90,95,96,97,100,105,109,112,113,116,121,123,125,126,127,131,132,137,138,141,142,143,145,146,149,151,152,153,154,155,156,157,158,159,160,161,162,163,164,165 +0396_00106 57,66,75,83,85,86,92,95,96,98,100,108,109,110,111,112,115,117,118,120,121,122,125,129,132,137,138,142,145,147,148,153,154,155,156,157,158,159,160,161,162,163,164,165 +0396_00107 26,50,57,66,72,74,76,82,83,89,91,96,99,101,104,105,108,109,112,115,116,120,123,127,128,129,131,132,136,137,139,140,141,143,145,146,147,149,150,152,153,154,155,157,159,160,163,164,165 +0396_00108 66,74,85,86,93,108,111,112,114,115,116,122,125,129,132,141,145,148,149,152,154,155,156,158,160,161,162,163,164,165 +0396_00109 26,50,66,76,90,91,96,99,104,105,108,112,115,116,118,127,128,129,132,139,143,145,147,149,150,152,154,157,159,160,163,164,165 +0396_00110 53,54,82,86,89,90,91,95,100,104,109,111,113,118,125,126,127,128,129,131,132,138,139,140,143,144,145,146,147,150,151,152,153,155,157,158,159,161,162,163,164,165 +0396_00111 57,62,75,85,86,95,98,100,108,109,111,114,116,118,120,121,122,123,125,126,128,129,132,137,138,145,146,147,148,149,150,152,153,154,155,156,157,158,159,160,161,162,163,164,165 +0396_00112 26,50,57,66,72,76,78,83,89,91,92,95,96,97,99,101,104,105,108,109,110,112,115,116,117,119,120,121,123,126,127,128,129,132,136,137,139,140,141,143,145,146,147,149,150,152,153,154,155,156,157,158,159,160,161,163,164,165 +0396_00113 37,49,52,57,65,70,71,75,77,78,79,80,83,89,92,94,95,96,97,102,106,110,111,115,117,119,120,121,122,124,125,130,133,135,137,142,145,148,151,155,156,157,158,159,160,161,162,163,164,165 +0396_00114 26,50,57,66,72,76,82,83,89,91,96,99,101,104,105,108,109,112,114,115,116,118,120,123,127,128,129,131,132,136,137,139,140,141,143,145,146,147,149,150,152,153,154,155,157,159,160,163,164,165 +0396_00115 17,26,50,66,76,90,91,96,99,104,105,108,112,114,118,127,128,129,132,139,143,145,147,150,152,154,155,157,159,160,163,164,165 +0396_00116 32,33,51,55,58,59,60,61,64,67,69,73,81,82,84,88,89,90,94,95,97,100,102,104,106,111,112,113,114,115,116,117,118,123,124,125,126,127,130,131,133,135,136,139,140,142,143,144,145,146,147,148,150,151,152,153,154,155,156,157,158,159,160,161,162,163,164,165 +0396_00117 17,26,50,66,76,90,91,96,99,104,105,108,112,115,116,118,127,128,129,132,139,143,145,147,149,150,152,154,157,159,160,163,164,165 +0396_00118 32,33,51,55,58,59,60,61,64,67,73,81,86,88,94,100,102,106,108,111,112,114,115,117,118,122,123,124,128,129,130,136,138,139,140,146,147,148,149,153,154,155,156,157,158,159,160,161,162,163,164,165 +0396_00119 66,72,74,92,104,110,111,112,113,117,123,125,126,127,131,132,133,135,136,139,140,141,143,145,146,149,151,152,154,155,156,157,158,159,160,161,162,163,164,165 +0396_00120 26,50,57,66,76,83,96,99,105,108,112,115,116,118,123,127,128,129,132,136,137,143,145,146,147,149,152,154,157,159,160,163,164,165 +0396_00121 50,74,76,85,86,93,95,99,100,109,111,113,114,115,116,122,125,126,127,132,138,141,143,145,147,148,149,152,153,155,157,158,160,161,162,163,164,165 +0396_00122 26,50,66,76,90,91,96,99,104,105,108,112,114,116,118,127,128,129,132,139,143,145,147,149,150,152,154,155,157,159,160,163,164,165 +0396_00123 41,79,104,111,115,125,142,145,151,155,156,158,160,161,162,163,165 +0396_00124 17,26,50,57,65,66,71,76,83,90,91,94,96,97,99,102,104,105,108,112,115,116,118,120,121,124,127,128,129,132,137,139,143,144,145,147,149,150,152,157,159,160,161,162,163,164,165 diff --git a/processed_data/0396/0396_fingerprints_maccs_isomeric_success.tsv b/processed_data/0396/0396_fingerprints_maccs_isomeric_success.tsv new file mode 100644 index 000000000..34b002e9c --- /dev/null +++ b/processed_data/0396/0396_fingerprints_maccs_isomeric_success.tsv @@ -0,0 +1,125 @@ +id bits.on +0396_00001 38,53,54,57,62,65,72,75,77,79,80,82,83,84,85,89,90,91,92,95,96,97,109,110,117,120,121,122,127,131,132,133,135,137,139,140,142,143,144,146,148,150,151,152,153,154,155,156,157,158,159,161,162,164,165 +0396_00002 54,93,95,113,127,131,139,143,149,151,152,156,157,158,159,160,161,162,163,164,165 +0396_00003 75,79,82,85,86,91,98,100,104,111,118,120,121,122,129,137,138,142,145,147,148,151,153,155,158,161,162,163,165 +0396_00004 54,82,86,91,95,100,104,113,114,116,127,131,132,138,139,143,151,152,153,155,157,158,159,160,161,162,163,164,165 +0396_00005 57,66,72,75,83,85,86,91,93,96,98,99,100,101,105,111,112,113,115,116,120,121,122,127,128,129,131,137,139,143,144,145,146,147,148,152,153,156,157,158,159,160,161,162,163,164,165 +0396_00006 84,104,111,113,115,127,131,139,143,151,152,155,156,157,158,160,161,162,163,164,165 +0396_00007 57,66,72,75,83,85,86,89,90,91,93,95,96,98,100,101,104,105,108,111,112,113,115,116,118,120,121,122,127,128,129,131,132,137,139,140,143,144,145,146,147,148,152,153,154,156,157,158,159,160,161,162,163,164,165 +0396_00008 93,104,111,113,115,116,127,131,139,143,149,151,152,155,156,157,158,160,161,162,163,164,165 +0396_00009 66,74,84,90,91,104,108,111,112,115,116,118,131,132,139,141,147,149,151,152,155,156,157,158,160,161,164 +0396_00010 19,37,54,65,74,77,79,80,83,85,90,91,95,96,97,100,104,105,106,108,110,111,113,117,120,121,122,127,131,133,137,139,142,143,144,147,148,149,150,151,152,153,154,156,157,158,159,160,161,162,163,164,165 +0396_00011 53,54,66,74,82,89,95,100,104,112,113,116,127,131,132,139,141,143,146,149,151,152,153,155,156,157,158,159,160,161,162,163,164,165 +0396_00012 53,54,66,74,82,89,90,95,100,104,109,112,113,116,127,131,132,138,139,141,143,144,146,149,150,151,152,153,155,156,157,158,159,160,161,162,163,164,165 +0396_00013 57,66,72,75,83,85,86,93,96,98,100,101,105,108,111,112,113,115,116,118,120,121,122,127,128,129,132,137,139,143,144,145,146,147,148,152,153,154,156,157,158,159,160,161,162,163,164,165 +0396_00014 32,33,51,54,55,58,60,61,67,69,73,74,82,88,93,94,95,100,102,104,106,112,116,117,124,130,131,132,133,135,136,139,141,142,146,148,149,151,152,153,155,156,157,158,159,160,161,162,163,164,165 +0396_00015 54,72,74,82,84,90,92,95,97,100,104,109,110,111,113,116,117,126,127,131,132,138,139,142,143,146,149,151,152,153,154,155,156,157,158,159,160,161,162,163,164,165 +0396_00016 54,84,95,131,139,151,152,156,157,158,160,161,162,163,164,165 +0396_00017 32,33,36,47,51,52,55,58,59,60,61,64,65,67,69,73,77,79,80,81,83,84,88,92,94,95,96,97,102,106,110,112,117,120,121,124,130,131,133,135,136,137,142,146,148,151,154,156,158,159,160,161,162,164,165 +0396_00018 36,38,47,53,62,65,77,80,81,83,84,88,96,106,120,121,131,133,135,137,142,144,150,151,156,158,161,162,163,165 +0396_00019 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54,66,72,74,82,90,95,97,100,104,105,109,112,113,116,126,127,128,129,131,132,138,139,140,141,143,144,145,146,149,150,151,152,153,155,156,157,158,159,160,161,162,163,164,165 +0396_00042 84,91,104,108,111,114,115,116,141,149,151,155,156,158,160,161 +0396_00043 66,74,84,104,111,112,115,149,151,155,156,158,160,161,162,163,165 +0396_00044 25,38,53,62,65,77,79,80,84,98,105,106,120,121,125,131,133,135,137,142,144,145,150,151,156,158,161,162,163,165 +0396_00045 19,26,50,57,66,76,80,83,85,86,89,92,96,97,98,99,100,101,105,109,110,111,112,117,120,121,122,127,128,129,132,135,137,138,142,143,144,145,147,148,152,153,154,156,157,158,159,161,162,163,164,165 +0396_00046 66,74,93,104,111,112,115,116,141,149,151,155,156,158,160,161,162,163,165 +0396_00047 84,90,91,104,108,111,114,115,116,118,129,147,149,151,155,156,158,160,161 +0396_00048 84,104,111,115,116,144,149,150,151,155,156,158,160,161,162,163,165 +0396_00049 53,82,90,91,97,98,100,104,111,118,121,123,129,131,137,139,145,147,151,153,154,156,157,158,159,161,162,163,164,165 +0396_00050 93,104,108,111,113,115,116,126,127,141,143,144,149,150,151,152,155,156,157,158,160,161,162,163,164,165 +0396_00051 19,75,83,85,89,91,93,96,97,98,105,108,111,116,121,122,123,126,127,128,129,132,136,137,139,140,143,145,146,147,148,150,152,154,156,157,158,159,160,161,162,163,164,165 +0396_00052 17,85,86,93,100,111,115,116,122,129,148,149,153,155,156,158,160,161,162,163,165 +0396_00053 84,104,111,115,149,151,155,156,158,160,161,162,163,165 +0396_00054 50,74,76,90,93,99,104,108,111,115,116,141,147,149,151,155,156,158,160,161 +0396_00055 33,36,38,54,57,58,62,65,66,67,72,74,75,77,79,80,82,83,85,86,88,90,92,94,95,96,97,98,100,104,109,110,111,112,113,116,117,118,120,121,122,124,126,127,129,130,131,132,133,135,137,138,139,141,142,143,144,146,147,148,149,150,151,152,153,155,156,157,158,159,160,161,162,163,164,165 +0396_00056 54,72,74,82,89,90,92,95,97,100,104,109,110,111,113,114,115,116,117,126,127,131,132,133,135,136,138,139,140,141,142,143,144,146,147,149,150,151,152,153,154,155,156,157,158,159,160,161,162,163,164,165 +0396_00057 54,72,74,82,86,90,93,95,97,100,104,109,113,115,116,126,127,131,132,138,139,141,143,146,147,149,151,152,153,155,156,157,158,159,160,161,162,163,164,165 +0396_00058 62,75,79,83,84,85,86,91,92,95,96,100,104,110,111,117,121,122,127,128,129,132,136,137,138,142,143,148,150,151,153,154,155,156,158,159,161,162,163,164,165 +0396_00059 82,90,91,93,97,98,100,104,111,118,121,123,126,129,137,145,147,151,153,154,156,157,158,159,160,161,162,163,164,165 +0396_00060 54,82,93,95,100,104,110,111,113,115,116,117,125,126,127,129,131,132,133,135,139,140,142,143,144,145,146,149,150,151,152,153,154,155,156,157,158,159,160,161,162,163,164,165 +0396_00061 54,66,72,74,82,90,95,97,100,104,105,109,112,113,116,118,126,127,128,131,132,138,139,141,143,144,145,146,147,149,151,152,153,154,155,156,157,158,159,160,161,162,163,164,165 +0396_00062 37,38,65,75,77,79,80,82,83,85,89,92,93,95,96,97,98,100,104,105,106,108,110,111,113,115,116,117,120,121,122,125,127,128,129,136,137,138,141,142,143,144,145,147,148,149,150,151,153,154,155,156,158,159,160,161,162,163,164,165 +0396_00063 54,72,74,82,90,93,95,97,100,104,108,109,113,116,123,126,127,131,132,138,139,140,141,143,146,147,149,151,152,153,154,155,156,157,158,159,160,161,162,163,164,165 +0396_00064 91,93,104,108,111,115,116,118,128,129,147,149,151,155,156,158,160,161,163,165 +0396_00065 62,66,75,85,86,93,98,100,109,111,112,114,115,116,118,121,122,123,126,128,129,137,138,145,147,148,149,153,154,155,157,158,159,160,161,162,163,164,165 +0396_00066 37,54,66,72,74,77,82,85,86,89,90,95,97,100,104,106,109,110,112,113,114,116,117,122,126,127,131,132,133,135,136,138,139,140,141,142,143,144,146,148,149,150,151,152,153,154,155,156,157,158,159,160,161,162,163,164,165 +0396_00067 57,83,85,86,93,95,96,100,111,115,116,122,129,132,137,148,149,152,153,155,156,158,160,161,162,163,164,165 +0396_00068 74,79,85,86,92,93,95,99,100,108,110,111,114,117,122,129,136,141,142,148,149,153,154,155,156,158,159,160,161,164 +0396_00069 23,54,66,74,82,85,86,89,93,95,100,104,106,110,112,113,116,117,122,123,126,127,131,132,136,139,140,141,142,143,146,148,149,151,152,153,154,155,156,157,158,159,160,161,162,163,164,165 +0396_00070 34,54,72,74,82,90,95,97,99,100,104,109,113,116,126,127,131,132,138,139,143,144,146,149,150,151,152,153,155,156,157,158,159,160,161,162,163,164,165 +0396_00071 54,66,82,90,91,95,98,100,104,111,112,118,121,125,129,131,137,139,145,147,151,152,153,156,157,158,161,162,163,164,165 +0396_00072 24,38,53,54,69,71,72,77,78,84,90,91,94,95,97,102,104,105,109,111,113,119,124,125,126,127,131,132,139,142,143,145,146,151,152,153,155,156,157,158,159,161,162,163,164,165 +0396_00073 72,85,86,92,93,100,110,113,114,116,117,122,126,127,138,139,141,143,144,146,148,149,150,152,153,154,155,156,157,158,159,160,161,162,163,164,165 +0396_00074 22,37,57,62,72,77,78,83,89,91,92,95,96,97,106,110,111,117,119,120,121,127,133,137,142,143,150,151,152,154,156,157,158,159,161,162,163,164,165 +0396_00075 62,82,90,91,96,100,105,114,128,133,145,147,150,151,153,155,156,158,160,161,162,163,165 +0396_00076 54,72,74,82,86,90,95,97,100,104,108,109,113,116,126,127,129,131,132,138,139,140,141,143,146,147,149,151,152,153,155,156,157,158,159,160,161,162,163,164,165 +0396_00077 50,66,74,75,76,85,86,98,99,100,101,105,108,111,112,113,115,116,121,122,127,128,129,137,138,139,141,143,144,145,147,148,149,150,152,153,155,156,157,158,160,161,162,163,164,165 +0396_00078 75,83,85,86,96,100,108,111,114,115,118,121,122,128,129,137,138,147,148,153,155,156,158,160,161,162,163,165 +0396_00079 53,54,82,84,89,90,92,95,97,100,104,110,111,113,115,116,117,125,127,128,129,131,132,139,142,143,144,145,146,147,150,151,152,153,154,155,156,157,158,159,160,161,162,163,164,165 +0396_00080 85,86,93,100,111,115,116,122,125,129,145,148,149,153,155,156,158,160,161,162,163,165 +0396_00081 54,72,74,82,90,95,97,100,104,108,109,113,116,123,126,127,131,132,138,139,140,141,143,144,146,149,150,151,152,153,154,155,156,157,158,159,160,161,162,163,164,165 +0396_00082 24,51,60,61,67,68,69,71,72,73,81,88,89,90,92,94,97,102,104,110,111,117,124,125,130,131,132,136,139,145,146,148,151,153,154,155,156,158,159,161,162,163,164,165 +0396_00083 54,72,74,82,90,95,97,100,104,105,109,113,116,125,126,127,131,132,138,139,143,145,149,151,152,153,155,156,157,158,159,160,161,162,163,164,165 +0396_00084 74,79,85,86,92,93,95,99,100,108,110,111,114,115,117,122,128,129,136,141,142,147,148,149,153,154,155,156,158,159,160,161,164 +0396_00085 34,54,72,74,82,90,95,97,99,100,104,109,113,116,126,127,128,131,132,138,139,143,144,149,150,151,152,153,155,156,157,158,159,160,161,162,163,164,165 +0396_00086 51,60,61,67,73,81,84,88,89,92,97,102,104,110,111,117,124,125,132,136,145,148,151,153,154,155,156,158,159,161,162,163,164,165 +0396_00087 75,80,85,86,92,98,100,110,111,114,117,118,121,122,125,128,129,132,133,135,137,138,142,145,147,148,153,154,155,156,158,160,161,162,163,164,165 +0396_00088 32,33,37,43,51,53,55,58,59,60,61,64,65,67,69,73,74,77,80,81,88,89,94,97,98,102,106,110,112,117,121,124,125,130,131,133,135,136,137,141,142,144,145,146,148,149,150,151,154,156,158,159,160,161,162,163,164,165 +0396_00089 22,54,72,74,82,86,90,95,97,100,104,109,113,116,126,127,128,129,131,132,138,139,143,146,147,149,151,152,153,155,156,157,158,159,160,161,162,163,164,165 +0396_00090 26,50,53,66,72,76,82,89,90,91,96,99,104,105,108,109,112,115,116,118,127,128,129,131,132,136,139,140,143,145,146,147,149,150,152,153,154,155,157,159,160,163,164,165 +0396_00091 26,50,53,66,72,76,82,89,90,91,96,99,104,105,108,109,112,115,116,118,127,128,129,131,132,136,139,140,143,145,146,147,149,150,152,153,154,155,157,159,160,163,164,165 +0396_00092 26,50,53,66,72,76,82,89,90,91,96,99,104,105,108,109,112,115,116,118,127,128,129,131,132,136,139,140,143,145,146,147,149,150,152,153,154,155,157,159,160,163,164,165 +0396_00093 26,50,53,66,72,76,82,89,90,91,96,99,104,105,108,109,112,115,116,118,127,128,129,131,132,136,139,140,143,145,146,147,149,150,152,153,154,155,157,159,160,163,164,165 +0396_00094 52,62,65,74,75,79,80,83,85,86,92,93,94,95,96,97,100,108,110,111,113,115,116,117,120,121,122,124,125,127,129,133,135,137,141,142,143,144,145,148,149,150,153,154,155,156,158,160,161,162,163,164,165 +0396_00095 22,57,66,72,74,75,83,85,86,89,90,91,93,96,98,100,101,105,108,111,112,113,116,118,120,121,122,126,127,128,129,131,132,137,138,139,140,141,143,144,145,146,147,148,149,150,152,153,155,156,157,158,159,160,161,162,163,164,165 +0396_00096 26,50,57,66,76,98,99,105,108,112,115,116,118,123,127,128,129,132,136,137,143,145,146,147,149,152,154,157,159,160,163,164,165 +0396_00097 36,62,75,81,83,85,86,88,95,96,98,100,105,109,111,113,118,120,121,122,125,126,127,128,129,131,132,137,138,139,140,143,144,145,146,147,148,150,152,153,154,155,157,158,159,161,162,163,164,165 +0396_00098 51,60,61,67,73,81,88,89,102,104,123,124,125,132,136,139,145,146,148,153,154,155,157,159,162,163,164,165 +0396_00099 52,53,65,66,68,69,80,83,90,91,92,94,95,96,97,104,105,108,110,111,112,113,115,116,117,118,120,121,124,127,128,129,131,132,137,139,141,142,143,144,145,147,149,150,151,152,154,156,157,159,160,161,162,163,164,165 +0396_00100 52,54,65,66,69,80,83,90,91,94,95,96,97,104,105,108,112,115,116,118,120,121,124,127,128,129,131,132,137,139,141,142,143,144,145,147,149,150,151,152,156,157,159,160,161,162,163,164,165 +0396_00101 16,19,22,26,50,57,66,76,83,93,96,99,105,108,112,115,116,118,120,123,126,127,128,129,132,136,137,140,141,143,145,146,147,149,152,154,157,159,160,163,164,165 +0396_00102 26,50,53,66,72,76,82,89,90,91,96,99,104,105,108,109,112,115,116,127,128,129,131,132,136,139,140,141,143,145,146,147,149,150,152,153,154,155,157,159,160,163,164,165 +0396_00103 54,65,72,82,83,86,90,91,93,95,96,97,100,104,105,109,111,113,121,125,126,127,128,129,131,132,137,138,139,140,142,143,144,145,146,147,150,151,152,153,155,156,157,158,159,160,161,162,163,164,165 +0396_00104 41,52,65,66,74,75,77,79,80,83,94,96,100,111,112,120,121,122,124,137,141,142,148,149,153,155,156,158,160,161,162,163,165 +0396_00105 65,66,72,74,82,83,90,95,96,97,100,105,109,112,113,116,121,123,125,126,127,131,132,137,138,141,142,143,145,146,149,151,152,153,154,155,156,157,158,159,160,161,162,163,164,165 +0396_00106 57,66,75,83,85,86,92,95,96,98,100,108,109,110,111,112,115,117,118,120,121,122,125,129,132,137,138,142,145,147,148,153,154,155,156,157,158,159,160,161,162,163,164,165 +0396_00107 26,50,57,66,72,74,76,82,83,89,91,96,99,101,104,105,108,109,112,115,116,120,123,127,128,129,131,132,136,137,139,140,141,143,145,146,147,149,150,152,153,154,155,157,159,160,163,164,165 +0396_00108 66,74,85,86,93,108,111,112,114,115,116,122,125,129,132,141,145,148,149,152,154,155,156,158,160,161,162,163,164,165 +0396_00109 26,50,66,76,90,91,96,99,104,105,108,112,115,116,118,127,128,129,132,139,143,145,147,149,150,152,154,157,159,160,163,164,165 +0396_00110 53,54,82,86,89,90,91,95,100,104,109,111,113,118,125,126,127,128,129,131,132,138,139,140,143,144,145,146,147,150,151,152,153,155,157,158,159,161,162,163,164,165 +0396_00111 57,62,75,85,86,95,98,100,108,109,111,114,116,118,120,121,122,123,125,126,128,129,132,137,138,145,146,147,148,149,150,152,153,154,155,156,157,158,159,160,161,162,163,164,165 +0396_00112 26,50,57,66,72,76,78,83,89,91,92,95,96,97,99,101,104,105,108,109,110,112,115,116,117,119,120,121,123,126,127,128,129,132,136,137,139,140,141,143,145,146,147,149,150,152,153,154,155,156,157,158,159,160,161,163,164,165 +0396_00113 37,49,52,57,65,70,71,75,77,78,79,80,83,89,92,94,95,96,97,102,106,110,111,115,117,119,120,121,122,124,125,130,133,135,137,142,145,148,151,155,156,157,158,159,160,161,162,163,164,165 +0396_00114 26,50,57,66,72,76,82,83,89,91,96,99,101,104,105,108,109,112,114,115,116,118,120,123,127,128,129,131,132,136,137,139,140,141,143,145,146,147,149,150,152,153,154,155,157,159,160,163,164,165 +0396_00115 17,26,50,66,76,90,91,96,99,104,105,108,112,114,118,127,128,129,132,139,143,145,147,150,152,154,155,157,159,160,163,164,165 +0396_00116 32,33,51,55,58,59,60,61,64,67,69,73,81,82,84,88,89,90,94,95,97,100,102,104,106,111,112,113,114,115,116,117,118,123,124,125,126,127,130,131,133,135,136,139,140,142,143,144,145,146,147,148,150,151,152,153,154,155,156,157,158,159,160,161,162,163,164,165 +0396_00117 17,26,50,66,76,90,91,96,99,104,105,108,112,115,116,118,127,128,129,132,139,143,145,147,149,150,152,154,157,159,160,163,164,165 +0396_00118 32,33,51,55,58,59,60,61,64,67,73,81,86,88,94,100,102,106,108,111,112,114,115,117,118,122,123,124,128,129,130,136,138,139,140,146,147,148,149,153,154,155,156,157,158,159,160,161,162,163,164,165 +0396_00119 66,72,74,92,104,110,111,112,113,117,123,125,126,127,131,132,133,135,136,139,140,141,143,145,146,149,151,152,154,155,156,157,158,159,160,161,162,163,164,165 +0396_00120 26,50,57,66,76,83,96,99,105,108,112,115,116,118,123,127,128,129,132,136,137,143,145,146,147,149,152,154,157,159,160,163,164,165 +0396_00121 50,74,76,85,86,93,95,99,100,109,111,113,114,115,116,122,125,126,127,132,138,141,143,145,147,148,149,152,153,155,157,158,160,161,162,163,164,165 +0396_00122 26,50,66,76,90,91,96,99,104,105,108,112,114,116,118,127,128,129,132,139,143,145,147,149,150,152,154,155,157,159,160,163,164,165 +0396_00123 41,79,104,111,115,125,142,145,151,155,156,158,160,161,162,163,165 +0396_00124 17,26,50,57,65,66,71,76,83,90,91,94,96,97,99,102,104,105,108,112,115,116,118,120,121,124,127,128,129,132,137,139,143,144,145,147,149,150,152,157,159,160,161,162,163,164,165 diff --git a/processed_data/0396/0396_fingerprints_pubchem_canonical_success.tsv b/processed_data/0396/0396_fingerprints_pubchem_canonical_success.tsv new file mode 100644 index 000000000..b3f36c0be --- /dev/null +++ b/processed_data/0396/0396_fingerprints_pubchem_canonical_success.tsv @@ -0,0 +1,125 @@ +id bits.on +0396_00001 10,11,12,15,16,17,19,20,21,144,146,147,151,154,256,257,284,285,286,287,300,309,333,340,341,342,345,346,347,352,353,356,358,359,366,367,374,376,377,379,380,388,390,391,392,394,397,398,404,406,407,417,419,421,432,438,439,440,442,443,444,448,450,451,452,454,465,473,483,485,486,488,492,494,495,496,500,505,507,520,522,524,536,537,539,541,546,548,550,554,561,567,568,570,572,573,581,583,586,593,594,597,603,612,613,614,615,618,625,637,638,639,640,655,657,658,660,663,664,674,675,681,682,683,684,691,692,703 +0396_00002 10,11,12,15,19,20,179,180,256,284,285,286,287,300,309,333,334,339,340,341,342,345,346,347,352,353,356,357,366,367,371,372,375,382,383,385,391,393,394,407,417,431,435,442,447,471,491,499,517,521,525,529,541,542,543,549,553,557,565,567,571,572,574,575,579,583,585,591,593,596,600,604,607,608,609,614,618,619,620,635,638,641,642,644,652,656,660,661,665,668,669,678,679,680,681,684,689,690,691,697,699,702,709,710,711,715,778 +0396_00003 10,11,12,15,16,179,180,181,182,186,256,284,285,286,300,333,334,345,346,352,356,357,366,371,372,385,391,392,393,394,417,431,435,442,447,465,471,491,517,521,525,529,541,550,553,557,565,570,571,579,583,585,593,596,600,604,608,609,612,614,619,629,634,635,641,644,657,661,665,669,678,679,680,684,689,709,710,711 +0396_00004 10,11,12,15,19,20,179,180,256,284,285,286,287,300,309,333,334,340,342,345,346,347,352,353,356,357,366,367,371,372,375,382,383,385,391,393,394,407,417,431,435,442,447,471,491,499,517,521,525,529,541,542,543,549,553,557,565,567,571,572,574,575,579,583,585,591,593,596,600,604,607,608,609,614,618,619,620,635,638,641,642,644,652,656,657,660,661,665,668,669,678,679,680,681,682,684,689,690,692,697,699,700,703,709,710,711,736,799 +0396_00005 10,11,12,13,15,19,20,144,150,179,180,181,182,183,186,190,193,200,256,284,285,286,287,309,333,334,335,336,339,340,341,342,345,346,347,352,353,356,357,366,367,371,372,375,382,383,385,391,392,406,407,417,431,435,442,447,471,477,491,499,517,521,525,541,542,543,545,549,553,557,565,566,568,571,572,574,575,579,583,585,590,591,593,595,596,600,604,605,607,608,609,614,615,618,619,620,621,627,631,632,633,635,638,641,642,652,656,657,661,663,664,665,667,668,669,678,679,680,681,683,684,689,690,691,692,697,698,699,700,702,703,704,709,710,711,712,713,715,736,756,757,762,777,778,780,798,799,801,819,820,822,825 +0396_00006 10,11,12,15,19,179,180,256,284,285,286,287,300,309,333,334,339,341,342,345,346,352,353,356,357,366,371,372,375,382,383,385,394,407,417,431,435,442,447,471,491,499,517,521,525,529,542,543,549,553,557,565,571,574,575,579,583,585,591,593,596,600,604,607,608,609,618,619,620,635,638,641,642,644,652,656,661,665,668,669,678,679,680,681,684,689,690,697,699,709,710,711,715,778 +0396_00007 10,11,12,13,15,19,20,21,144,150,179,180,181,182,183,186,187,193,200,256,284,285,286,287,309,333,334,335,338,339,340,341,342,345,346,347,352,353,356,357,366,367,371,372,375,382,383,385,391,392,406,407,417,421,431,433,435,442,444,447,463,471,477,491,499,517,521,525,536,538,541,542,543,545,549,553,557,565,566,567,568,571,574,575,579,580,583,585,590,591,593,595,596,600,604,605,606,607,608,609,614,615,618,619,620,621,627,631,632,633,635,638,640,641,642,652,656,657,660,661,663,664,665,667,668,669,678,679,680,681,682,683,684,685,687,689,690,691,692,693,694,696,697,698,699,700,701,702,703,704,705,706,708,709,710,711,712,713,715,736,756,757,762,777,778,780,798,799,801,804,819,820,822,825,827 +0396_00008 10,11,12,15,19,179,180,256,284,285,286,287,300,309,333,334,339,341,342,345,346,352,353,356,357,366,371,372,375,382,383,385,391,393,394,407,417,431,435,442,447,471,491,499,517,521,525,529,541,542,543,549,553,557,565,571,574,575,579,583,585,591,593,596,600,604,607,608,609,614,618,619,620,635,638,641,642,644,652,656,661,665,668,669,678,679,680,681,684,689,690,697,699,709,710,711,715,778 +0396_00009 10,11,12,15,19,284,285,286,287,300,309,333,334,338,339,341,342,345,346,352,353,366,375,394,407,529,583,593,618,638,644,680,681,684,689,690,692,698,704,709,710 +0396_00010 10,11,12,15,16,19,20,144,146,147,179,180,214,219,220,256,257,258,284,285,286,287,300,309,333,334,339,340,341,342,345,346,347,352,353,356,357,358,359,366,367,371,372,375,376,377,378,380,385,387,388,390,391,392,393,394,397,398,400,401,404,407,417,419,421,431,432,435,438,442,443,447,450,451,452,454,465,471,473,483,485,486,488,489,491,496,500,503,505,507,517,520,521,522,524,525,528,529,531,539,540,541,546,547,548,549,550,553,556,557,561,565,567,570,571,572,573,574,575,577,579,583,585,586,593,594,596,597,600,601,604,608,609,612,614,618,619,620,629,634,635,637,638,639,641,642,644,646,647,655,656,657,658,660,661,665,666,668,669,675,678,679,680,681,683,684,689,690,697,699,709,710,711,738,759,771,801,822,834 +0396_00011 10,11,12,15,19,20,179,180,256,284,285,286,287,300,309,333,334,337,340,341,342,345,346,347,352,353,356,357,366,367,371,372,375,382,383,385,391,393,394,407,417,431,435,442,447,471,491,499,521,525,529,541,542,543,549,553,557,565,567,571,572,574,575,576,579,583,585,591,593,596,600,604,607,608,609,614,618,619,620,635,638,640,641,642,644,652,654,656,657,660,661,665,668,669,678,679,680,681,682,684,689,690,691,692,697,699,700,702,703,709,710,711,736,741,799,804 +0396_00012 10,11,12,15,19,20,179,180,256,284,285,286,287,300,309,333,334,337,340,341,342,345,346,347,352,353,356,357,366,367,371,372,375,382,383,385,391,393,394,407,417,431,435,442,447,471,491,499,517,521,525,529,541,542,543,549,553,557,565,567,571,572,574,575,576,579,583,585,591,593,596,600,604,607,608,609,614,618,619,620,635,638,640,641,642,644,652,656,657,660,661,665,668,669,678,679,680,681,684,689,690,691,697,698,699,702,709,710,711,715,735,757,778,798,820 +0396_00013 10,11,12,13,15,19,20,144,150,179,180,181,182,183,186,187,193,200,256,284,285,286,287,309,333,334,335,336,339,340,341,342,345,346,347,352,353,356,357,366,367,371,372,375,382,383,385,391,392,406,407,417,421,431,433,435,442,444,447,463,471,477,491,499,517,521,525,536,538,541,542,543,545,549,553,557,565,566,568,571,574,575,579,580,583,585,590,591,593,595,596,600,604,605,606,607,608,609,614,615,618,619,620,621,627,631,632,633,635,638,641,642,652,656,657,661,663,664,665,667,668,669,678,679,680,681,683,684,685,689,690,691,692,693,694,696,697,698,699,700,702,703,704,705,706,708,709,710,711,712,713,715,736,756,757,762,777,778,780,798,799,801,819,820,822,825 +0396_00014 10,11,12,15,16,19,20,34,179,180,256,284,285,286,287,294,300,306,309,333,334,339,340,341,342,345,346,347,352,353,356,357,366,367,369,371,372,375,377,378,385,391,393,394,407,415,417,431,435,438,442,447,450,458,460,465,471,491,503,517,521,525,529,541,546,547,549,550,553,557,565,567,571,572,574,575,579,583,585,593,596,600,601,604,608,609,614,618,619,620,634,635,638,641,642,644,656,657,660,661,665,666,668,669,678,679,680,681,684,689,690,692,697,699,704,709,710,711,717,780 +0396_00015 10,11,12,15,16,19,20,179,180,256,284,285,286,287,300,309,333,334,339,340,341,342,345,346,347,352,353,356,357,366,367,371,372,375,382,383,385,391,393,394,406,407,417,421,431,435,440,442,444,447,452,471,477,491,499,517,521,525,529,536,541,542,543,549,553,557,565,566,567,568,571,572,574,575,579,580,583,585,590,593,595,596,598,600,604,605,607,608,609,614,615,619,620,621,627,633,635,638,639,641,642,644,652,656,657,660,661,663,664,665,667,669,678,679,680,681,684,685,689,690,693,697,705,709,710,711,715,778 +0396_00016 10,11,12,15,19,179,180,256,284,285,286,287,300,309,333,334,339,340,341,342,345,346,347,352,353,356,357,366,367,371,372,375,385,394,407,417,431,435,442,447,471,491,517,521,525,529,549,553,557,565,567,571,572,574,575,579,583,585,593,596,600,604,608,609,618,619,620,635,638,641,642,644,656,661,665,668,669,678,679,680,681,684,689,690,697,699,709,710,711 +0396_00017 10,11,15,16,17,19,20,34,35,144,146,147,256,257,284,285,286,287,294,300,301,306,345,352,353,375,376,380,391,393,394,413,415,419,421,422,423,440,444,451,452,458,460,468,469,480,487,490,509,512,518,520,561,597,636,644,648,655 +0396_00018 10,11,12,15,16,34,144,146,147,179,180,256,257,258,284,285,286,294,300,333,334,345,352,354,356,357,359,371,372,376,377,379,380,384,385,388,391,394,397,404,413,417,419,422,431,435,439,442,443,447,450,451,454,471,473,474,475,476,481,483,485,488,490,491,496,501,507,508,509,512,517,521,524,525,534,539,546,553,557,561,565,571,579,583,585,586,587,593,596,600,604,608,609,614,619,635,641,655,658,661,665,666,669,675,678,679,680,684,689,697,709,710,711 +0396_00019 10,11,12,15,19,179,180,256,284,285,286,287,300,309,333,334,339,340,341,342,345,346,347,352,353,356,357,366,367,371,372,375,385,391,393,394,407,417,431,435,442,447,471,491,517,521,525,529,541,549,553,557,565,567,571,572,574,575,579,583,585,593,596,600,604,608,609,614,618,619,620,635,638,641,642,644,656,660,661,665,668,669,678,679,680,681,684,689,690,697,699,709,710,711 +0396_00020 10,11,12,15,19,179,180,256,284,285,286,287,300,309,333,334,339,340,341,342,345,346,347,352,353,356,357,366,367,371,372,375,385,391,393,394,407,417,431,435,442,447,471,491,517,521,525,529,541,549,553,557,565,567,571,572,574,575,579,583,585,593,596,600,604,608,609,614,618,619,620,635,638,641,642,644,656,660,661,665,668,669,678,679,680,681,684,689,690,697,699,709,710,711 +0396_00021 10,11,12,15,16,19,179,181,182,256,257,284,285,286,287,333,334,345,346,352,353,356,357,359,366,371,372,373,374,375,377,385,388,391,392,397,404,417,419,421,431,435,436,440,442,443,444,446,447,448,450,452,454,465,471,473,483,491,492,494,496,503,507,517,521,522,524,525,531,536,539,540,541,546,547,550,553,554,556,557,565,571,577,578,579,580,581,583,585,586,593,594,596,598,600,601,604,608,609,614,619,624,625,629,634,635,641,646,647,657,658,661,665,666,669,672,673,674,678,679,684,685,696,709,710 +0396_00022 10,11,12,13,15,19,20,144,150,179,180,181,182,183,186,190,193,200,256,284,285,286,287,309,333,334,335,336,339,340,341,342,345,346,347,352,353,356,357,366,367,371,372,375,382,383,385,391,392,406,407,417,431,435,442,447,471,477,491,499,517,521,525,541,542,543,545,549,553,557,565,566,568,571,572,574,575,579,583,585,590,593,595,596,600,604,605,607,608,609,614,615,618,619,620,621,627,631,633,635,638,641,642,652,656,657,661,663,664,665,667,668,669,678,679,680,681,683,684,689,690,691,692,697,698,699,700,701,702,703,704,709,710,711,712,713,715,736,756,757,762,777,778,780,798,799,801,819,820,822,825 +0396_00023 10,11,12,15,16,19,20,179,180,181,182,186,256,284,285,286,287,300,333,334,335,341,345,352,353,356,357,371,372,375,377,378,385,391,393,394,417,421,431,435,438,440,442,444,447,450,452,465,471,491,503,517,521,525,536,546,547,550,553,557,565,571,579,580,583,585,593,596,598,600,601,604,608,609,614,619,634,635,641,644,646,651,657,661,665,666,669,678,679,680,684,685,689,693,695,696,697,698,705,709,710,711,712,713,717,780 +0396_00024 10,11,12,15,19,179,180,256,284,285,286,287,309,333,334,339,340,341,342,345,346,347,352,353,356,357,366,367,371,372,375,385,391,392,407,417,431,435,442,447,471,491,517,521,525,541,549,553,557,565,567,571,572,574,575,579,583,585,593,596,600,604,608,609,614,618,619,620,635,638,641,642,656,660,661,665,668,669,678,679,680,681,684,689,690,697,699,709,710,711 +0396_00025 10,11,12,13,15,19,20,21,179,180,186,187,256,258,284,285,286,287,300,309,333,334,339,340,341,342,345,346,347,352,353,356,357,366,367,371,372,375,382,383,385,391,393,394,407,417,431,435,442,447,471,491,499,517,521,525,529,541,542,543,549,553,557,565,567,571,572,574,575,576,579,583,585,591,593,596,600,604,607,608,609,614,618,619,620,635,638,640,641,642,644,652,654,656,657,660,661,665,668,669,678,679,680,681,682,684,689,690,691,692,697,699,700,702,703,709,710,711,715,736,741,778,799,804 +0396_00026 10,11,12,15,179,180,256,284,285,286,300,333,334,339,341,345,346,352,356,357,366,371,372,375,385,394,417,431,435,442,447,471,491,517,521,525,529,553,557,565,571,579,583,585,593,596,600,604,608,609,619,635,641,644,661,665,669,678,679,680,684,689,697,709,710,711 +0396_00027 10,11,15,16,17,144,146,147,214,219,220,256,257,284,285,286,301,333,345,346,352,359,360,366,376,380,390,391,397,419,423,439,443,451,454,487,488,497,505,516,518,520,522,539,540,541,561,583,593,597,614,655,657,680,684 +0396_00028 10,11,12,13,15,19,20,21,144,150,179,180,181,182,183,186,187,193,200,256,284,285,286,287,309,333,334,335,338,339,340,341,342,345,346,347,352,353,356,357,366,367,371,372,375,382,383,385,391,392,406,407,417,421,431,433,435,442,444,447,463,471,477,491,499,517,521,525,536,538,541,542,543,545,549,553,557,565,566,567,568,571,574,575,579,580,583,585,590,593,595,596,600,604,605,606,607,608,609,614,615,618,619,620,621,627,631,633,635,638,640,641,642,652,656,657,660,661,663,665,667,669,678,679,680,681,682,683,684,685,687,689,690,691,692,693,694,696,697,698,699,700,701,702,703,704,705,706,708,709,710,711,712,713,715,736,756,757,762,777,778,780,798,799,801,804,819,820,822,825,827 +0396_00029 10,11,12,15,19,20,144,150,179,180,256,284,285,286,287,300,333,334,339,341,342,345,346,352,353,356,357,366,367,368,371,372,375,381,382,383,385,394,406,417,431,435,442,447,471,477,491,499,517,521,525,529,542,543,545,549,553,557,564,565,566,568,571,574,575,579,583,585,590,593,595,596,600,604,605,607,608,609,611,619,620,627,631,635,638,641,642,644,652,656,661,662,663,665,667,669,678,679,680,681,684,689,690,692,697,699,700,704,709,710,711,715,736,762,778,799,825 +0396_00030 10,11,12,15,19,179,180,181,182,186,256,284,285,286,287,300,333,334,339,340,341,342,345,346,347,352,353,356,357,366,367,371,372,375,385,391,393,394,406,417,431,435,442,447,471,491,517,521,525,529,541,549,553,557,565,567,571,574,575,579,583,585,593,595,596,600,604,605,608,609,614,615,616,619,620,635,638,641,642,644,656,657,660,661,665,667,669,678,679,680,681,684,689,690,697,699,709,710,711 +0396_00031 10,11,12,15,19,179,180,181,182,186,256,284,285,286,287,333,334,339,340,341,342,345,346,347,352,353,356,357,366,367,371,372,375,385,391,392,406,417,431,435,442,447,471,491,517,521,525,541,549,553,557,565,567,571,574,575,579,583,585,593,595,596,600,604,605,608,609,614,615,616,619,620,635,638,641,642,656,657,660,661,665,667,669,678,679,680,681,684,689,690,697,699,709,710,711 +0396_00032 10,11,12,15,179,180,256,284,285,286,300,333,334,336,345,346,352,356,357,366,371,372,375,385,391,393,394,417,431,435,442,447,471,491,517,521,525,529,541,553,557,565,571,579,583,585,593,596,600,604,608,609,614,619,635,641,644,661,665,669,678,679,680,684,689,697,698,709,710,711,713 +0396_00033 10,11,12,15,179,180,256,284,285,286,300,333,334,339,341,345,346,352,356,357,366,371,372,375,385,391,393,394,417,431,435,442,447,471,491,517,521,525,529,541,553,557,565,571,579,583,585,593,596,600,604,608,609,614,619,635,641,644,661,665,669,678,679,680,684,689,697,709,710,711 +0396_00034 10,11,12,13,15,16,19,20,179,180,184,185,186,256,284,285,286,287,300,309,333,334,337,340,341,342,345,346,347,352,353,356,357,366,367,371,372,375,377,378,382,383,385,391,393,394,406,407,417,421,431,435,438,440,442,444,447,450,452,465,471,477,491,496,499,503,517,521,525,529,536,541,542,543,546,547,549,550,553,557,565,566,567,568,571,572,574,575,579,580,583,585,586,590,593,595,596,600,601,604,605,607,608,609,614,615,619,620,621,627,629,633,634,635,638,639,641,642,644,646,652,653,656,657,658,660,661,663,664,665,666,667,669,678,679,680,681,684,685,689,690,692,693,694,696,697,699,703,704,705,706,708,709,710,711,743,757,759,806,820,822 +0396_00035 10,11,12,15,16,19,20,144,146,147,179,180,256,284,285,286,287,300,333,334,340,342,345,347,352,353,356,357,367,371,372,376,385,391,393,394,406,417,419,421,431,435,440,442,444,447,451,452,463,471,489,491,517,520,521,525,536,538,549,553,557,560,565,567,571,574,575,579,580,583,585,593,595,596,597,598,600,604,605,606,608,609,613,614,616,619,620,635,638,641,642,644,656,660,661,665,667,669,678,679,680,681,684,685,689,690,693,697,699,705,709,710,711 +0396_00036 10,11,12,15,19,179,180,256,284,285,286,287,333,334,339,341,342,345,346,352,353,356,357,366,371,372,375,385,391,392,417,421,431,433,435,442,444,447,471,491,494,517,521,525,536,537,541,553,554,557,565,571,579,580,583,585,593,596,598,600,603,604,608,609,614,619,624,635,641,657,661,665,669,672,673,678,679,680,684,685,689,693,697,705,709,710,711 +0396_00037 10,11,12,15,19,20,144,150,179,180,256,284,285,286,287,300,333,334,339,341,342,345,346,352,353,356,357,366,367,368,371,372,375,381,382,383,385,391,393,394,406,417,431,435,442,447,471,477,491,499,517,521,525,529,541,542,543,545,549,553,557,564,565,566,568,571,574,575,579,583,585,590,593,595,596,600,604,605,607,608,609,611,614,619,620,627,631,635,638,641,642,644,652,656,661,662,663,665,667,669,678,679,680,681,684,689,690,692,697,699,700,703,704,709,710,711,715,736,762,778,799,825 +0396_00038 10,11,12,15,16,19,20,144,146,147,179,180,256,257,258,284,285,286,287,300,309,333,334,339,340,341,342,345,346,347,352,353,356,357,358,359,366,367,371,372,373,374,375,377,378,382,383,385,386,387,388,391,393,394,397,400,401,404,406,407,417,419,431,432,435,436,438,442,443,446,447,448,450,454,465,471,473,477,483,491,492,496,499,503,507,517,521,522,524,525,528,529,531,539,540,541,542,543,546,547,549,550,553,556,557,565,566,567,568,571,572,574,575,577,578,579,583,585,586,590,593,595,596,600,601,604,605,607,608,609,614,615,619,620,621,627,629,633,634,635,638,639,641,642,644,652,653,656,657,658,660,661,663,664,665,666,667,669,678,679,680,681,683,684,689,690,692,697,699,703,704,709,710,711,743,757,759,806,820,822 +0396_00039 10,11,12,15,179,180,256,284,285,286,333,334,339,341,345,346,352,356,357,366,371,372,375,385,391,392,417,431,435,442,447,471,491,517,521,525,541,553,557,565,571,579,583,585,593,596,600,604,608,609,614,619,635,641,661,665,669,678,679,680,684,689,697,709,710,711 +0396_00040 10,11,12,15,16,179,180,256,284,285,286,300,333,334,339,341,345,346,352,356,357,366,371,372,375,385,391,393,394,417,420,430,431,435,442,447,471,491,517,521,525,529,541,553,557,565,569,571,579,583,585,593,596,600,604,608,609,614,619,635,641,644,657,661,665,669,678,679,680,684,689,697,709,710,711 +0396_00041 10,11,12,13,15,19,20,21,179,180,183,186,256,284,285,286,287,300,309,333,334,337,340,341,342,345,346,347,352,353,356,357,366,367,371,372,375,382,383,385,391,393,394,406,407,417,431,435,442,447,471,477,491,499,517,521,525,529,541,542,543,549,553,557,565,566,567,568,571,572,574,575,579,583,585,590,595,596,600,604,605,607,609,614,615,618,619,620,621,627,633,635,638,639,641,642,644,652,656,657,660,661,663,664,665,667,669,678,679,680,681,682,689,690,691,697,699,700,701,702,709,710,711,713,736,756,757,778,799,819,820,825 +0396_00042 10,11,15,284,285,286,300,333,334,336,339,341,345,346,352,366,375,394,529,583,593,644,680,684,709,710,711 +0396_00043 10,11,12,15,179,180,256,284,285,286,300,333,334,337,341,345,352,356,357,371,372,375,385,394,417,431,435,442,447,471,491,517,521,525,553,557,565,571,579,583,585,593,596,600,604,608,609,619,635,641,644,661,665,669,678,679,680,684,689,697,698,709,710,711 +0396_00044 10,11,12,15,16,17,179,180,181,182,186,188,189,193,256,257,258,259,260,284,285,286,300,333,334,341,345,352,356,357,358,359,360,371,372,376,377,378,379,380,385,387,388,389,390,391,394,397,404,417,419,431,432,435,438,439,442,443,447,450,451,454,465,471,473,483,485,486,488,491,496,500,505,507,517,520,521,524,525,531,539,546,548,550,553,556,557,561,565,570,571,573,577,578,579,583,585,586,593,594,596,597,600,602,604,608,609,612,614,619,622,629,634,635,637,641,655,657,658,661,665,666,669,675,678,679,680,684,689,697,709,710,711 +0396_00045 10,11,12,13,15,16,19,20,144,146,147,149,150,151,179,180,181,182,186,187,188,189,193,200,214,220,256,284,285,286,287,333,334,335,336,339,340,341,342,345,346,347,352,353,356,357,366,367,371,372,377,378,385,391,392,406,417,421,431,435,438,440,442,444,447,450,452,465,471,491,496,503,517,521,525,536,541,546,547,550,553,557,565,571,574,579,580,582,583,585,586,593,594,595,596,600,601,604,608,609,614,615,619,620,629,634,635,638,639,641,643,646,647,657,658,661,665,666,667,669,678,679,680,681,684,685,689,690,692,693,696,697,698,699,700,703,704,705,708,709,710,711,712,713,759,777,780,798,801,813,819,822 +0396_00046 10,11,12,15,179,180,256,284,285,286,300,333,334,337,341,345,352,356,357,366,371,372,375,385,391,393,394,417,431,435,442,447,471,491,517,521,525,529,541,553,557,565,571,579,583,585,593,596,600,604,608,609,614,619,635,641,644,661,665,669,678,679,680,684,689,697,698,709,710,711 +0396_00047 10,11,15,284,285,286,300,333,339,341,345,346,352,366,375,394,529,583,593,644,680,684,689 +0396_00048 10,11,12,15,179,180,256,284,285,286,300,333,334,339,341,345,346,352,356,357,366,371,372,375,385,394,417,431,435,442,447,471,491,517,521,525,529,553,557,565,571,579,583,585,593,596,600,604,608,609,619,635,641,644,661,665,669,678,679,680,684,689,697,709,710,711,713,756,819 +0396_00049 10,11,12,15,19,20,179,180,181,182,186,256,284,285,286,287,300,309,333,334,336,339,341,345,346,352,353,356,357,366,371,372,381,385,391,393,394,407,417,421,431,435,441,442,444,447,453,471,491,517,521,525,529,536,541,553,557,565,571,579,580,581,583,585,593,596,598,600,604,608,609,614,618,619,635,638,639,641,642,644,656,657,661,665,669,678,679,680,681,684,685,689,690,693,697,698,699,705,709,710,711,713 +0396_00050 10,11,12,15,19,179,180,256,284,285,286,287,300,333,334,339,341,342,345,346,352,353,356,357,366,367,371,372,375,382,383,385,391,393,394,406,417,431,435,442,447,471,477,491,499,517,521,525,529,541,542,543,549,553,557,565,566,571,574,575,579,583,585,590,593,595,596,600,604,605,607,608,609,614,619,620,627,635,638,641,642,644,652,656,661,665,667,669,678,679,680,681,683,684,689,690,697,699,709,710,711,757,820 +0396_00051 10,11,12,13,15,19,20,21,144,146,147,179,180,181,182,186,256,284,285,286,287,309,333,334,336,339,340,341,342,345,346,347,352,353,356,357,366,367,371,372,375,381,385,391,392,406,407,417,421,431,435,441,442,444,447,453,471,491,494,517,521,525,536,541,549,553,554,557,565,571,574,575,579,580,581,582,583,585,593,595,596,598,600,604,605,609,614,615,618,619,620,624,635,638,639,640,641,642,643,656,657,661,665,667,669,672,673,678,679,680,681,684,685,689,690,692,693,696,697,698,699,703,704,705,708,709,710,711 +0396_00052 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10,11,12,15,19,20,34,179,180,186,187,256,258,284,285,286,287,294,300,302,309,333,334,345,350,352,353,354,356,357,369,371,372,385,394,396,413,415,417,421,431,435,440,442,444,447,452,458,466,471,491,508,515,517,521,525,553,557,565,571,579,583,585,587,596,600,604,609,619,635,641,644,659,661,665,669,678,679,680,689,697,698,709,710,711 +0396_00083 10,11,12,13,15,19,20,179,180,186,187,256,258,284,285,286,287,300,309,333,334,339,340,341,342,345,346,347,352,353,356,357,366,367,371,372,375,382,383,385,386,391,393,394,406,407,417,431,435,442,447,471,477,491,499,517,521,525,529,541,542,543,549,553,557,565,566,567,568,571,572,574,575,579,583,585,590,595,596,600,604,605,607,609,614,615,619,620,621,627,633,635,638,639,641,642,644,652,656,657,660,661,663,664,665,667,669,678,679,680,681,689,690,697,699,700,709,710,711,713,736,756,757,799,819,820 +0396_00084 10,11,12,15,16,19,20,284,285,286,287,333,339,341,345,346,352,353,366,375,391,392,417,421,435,440,442,444,447,452,465,517,525,536,537,541,554,570,580,593,600,603,612,614,646,647,657,672,673 +0396_00085 10,11,12,15,19,20,179,180,256,284,285,286,287,300,309,333,334,339,340,341,342,345,346,347,352,353,356,357,366,367,371,372,375,382,383,385,391,393,394,406,407,417,431,435,442,447,471,477,491,499,517,521,525,529,541,542,543,549,553,557,565,566,567,568,571,572,574,575,579,583,585,590,595,596,600,604,605,607,609,614,615,619,620,621,627,633,635,638,639,641,642,644,652,656,657,660,661,663,664,665,667,669,678,679,680,681,689,690,697,699,709,710,711,757,820 +0396_00086 10,11,12,15,19,20,34,179,180,186,187,256,258,284,285,286,287,294,300,333,334,345,350,352,353,354,356,357,369,371,372,385,394,413,415,417,421,431,435,440,442,444,447,452,458,466,471,491,508,517,521,525,553,557,565,571,579,583,585,587,596,600,604,609,619,635,641,644,659,661,665,669,678,679,680,689,697,698,709,710,711 +0396_00087 10,11,12,13,15,16,19,179,180,181,182,186,187,193,256,258,284,285,286,287,333,334,339,341,345,346,352,353,356,357,366,371,372,375,377,378,385,391,392,417,421,431,435,438,440,442,444,447,450,452,465,471,491,496,503,517,521,525,536,541,546,547,550,553,557,565,571,579,583,585,586,593,594,596,600,601,604,608,609,614,619,629,634,635,641,646,647,657,658,661,665,666,669,678,679,680,684,689,697,709,710,711 +0396_00088 10,11,12,13,15,16,17,19,20,34,179,180,181,182,186,256,257,258,284,285,286,287,294,300,306,333,334,339,341,345,346,352,354,356,357,359,366,371,372,373,374,375,376,377,378,384,385,388,391,393,394,397,404,415,417,419,421,431,435,436,438,442,443,446,447,448,450,452,454,458,460,465,466,471,473,483,484,491,492,496,503,507,517,521,522,524,525,529,531,532,533,534,539,540,541,546,547,550,553,556,557,561,565,571,578,579,583,585,586,593,594,596,600,601,602,604,608,609,614,619,622,629,634,635,641,644,646,647,655,657,658,661,665,666,669,678,679,680,684,689,709,710,711,738,801 +0396_00089 10,11,12,13,15,19,20,116,117,179,180,256,284,285,286,287,300,309,333,334,336,339,340,341,342,345,346,347,352,353,356,357,366,367,371,372,375,382,383,385,391,393,394,406,407,417,431,435,442,447,471,477,491,499,517,521,525,529,541,542,543,549,553,557,565,566,567,568,571,572,574,575,579,583,585,590,595,596,600,604,605,607,609,614,615,619,620,621,627,633,635,638,639,641,642,644,652,656,657,660,661,663,664,665,667,669,678,679,680,681,689,690,697,699,709,710,711,715,778 +0396_00090 10,11,12,13,19,20,21,144,145,179,180,183,186,187,193,284,285,287,309,333,334,335,336,338,342,345,347,353,367,375,407,417,421,431,433,435,442,444,447,463,491,517,525,536,538,554,557,572,580,583,600,618,638,640,641,661,672,673,679,680,681,685,687,689,690,693,695,697,698,699,700,705,707,709,710,711,712,713,777,798,819,840,841,861,862 +0396_00091 10,11,12,13,19,20,21,144,145,179,180,183,186,187,193,284,285,287,309,333,334,335,336,338,340,342,345,347,353,367,375,407,417,421,431,433,435,442,444,447,463,491,517,525,536,538,554,557,572,580,583,600,618,638,640,641,661,672,673,679,680,681,682,685,689,690,693,694,697,698,699,700,705,706,709,710,711,712,713,777,778,798,799,819,820,840,841,861,862 +0396_00092 10,11,12,13,19,20,21,144,145,179,180,183,186,187,193,284,285,287,309,333,334,335,336,338,340,342,345,347,353,367,375,407,417,421,431,433,435,442,444,447,463,491,525,536,538,554,557,572,580,583,600,618,638,640,641,661,672,679,680,681,682,685,689,690,693,694,697,698,699,700,705,706,709,710,711,712,713,777,778,798,799,819,820,840,841,861,862 +0396_00093 10,11,12,13,19,20,21,144,145,179,180,183,186,187,193,284,285,287,309,333,334,335,336,338,342,345,347,353,367,375,407,417,421,431,433,435,442,444,447,463,491,525,536,538,554,557,572,580,583,600,618,638,640,641,661,672,679,680,681,685,687,689,690,693,695,697,698,699,700,705,707,709,710,711,712,713,777,798,819,840,841,861,862 +0396_00094 10,11,12,13,15,16,19,144,146,147,179,180,186,187,256,257,258,260,284,285,286,287,301,333,334,336,339,341,345,346,352,353,356,357,358,359,366,371,372,375,377,378,382,385,388,391,392,397,417,419,421,423,431,432,435,438,440,442,443,444,447,450,452,454,465,468,471,478,483,491,494,496,497,503,516,517,519,521,522,524,525,531,536,539,540,541,546,547,550,553,554,556,557,565,570,571,578,579,580,581,583,585,586,593,594,596,600,601,602,604,608,609,612,614,617,619,622,624,625,629,634,635,641,645,646,657,658,661,665,666,669,672,674,678,679,680,684,686,689,697,709,710,711,713 +0396_00095 10,11,12,13,15,19,20,21,116,117,144,150,179,180,181,182,183,186,187,193,194,200,207,256,284,285,286,287,309,333,334,335,336,338,339,340,341,342,345,346,347,352,353,356,357,366,367,371,372,375,382,383,385,391,392,406,407,417,431,435,442,447,471,477,491,499,517,521,525,541,542,543,545,549,553,557,565,566,568,571,574,575,579,583,585,590,591,593,595,596,600,604,605,607,608,609,614,615,618,619,620,621,627,631,632,633,635,638,640,641,642,652,656,657,661,663,664,665,667,668,669,678,679,680,681,682,683,684,689,690,691,692,697,698,699,700,701,702,703,704,709,710,711,712,713,715,736,756,757,762,777,778,780,798,799,801,819,820,822,825 +0396_00096 10,11,12,13,19,20,179,180,182,183,186,187,193,200,284,285,287,333,334,335,336,338,342,345,353,375,381,406,417,421,431,433,435,441,442,444,447,453,491,517,525,536,554,557,580,583,600,615,638,641,661,672,673,679,680,681,685,689,690,693,694,697,698,699,700,705,706,709,710,711,712,713,777,778,798,799,819,820 +0396_00097 10,11,12,13,15,19,20,21,34,144,147,179,180,181,182,186,187,193,194,200,256,257,258,260,262,284,285,286,287,294,309,333,334,342,345,346,347,352,353,354,356,357,366,367,371,372,382,383,384,385,386,391,392,406,407,413,417,421,422,431,433,435,442,444,447,471,472,477,481,491,494,499,501,508,514,517,521,525,532,533,536,541,542,543,549,553,554,557,565,566,567,571,574,575,579,580,583,585,587,590,591,593,595,596,598,600,604,605,607,609,614,615,616,618,619,620,621,624,627,633,635,638,641,642,652,656,657,659,660,661,665,667,668,669,672,673,678,679,680,681,684,685,689,690,693,694,697,698,699,700,705,706,709,710,711,713,715,742,758,778,805,821 +0396_00098 10,11,12,19,20,34,179,180,186,187,256,258,284,285,287,294,309,333,334,345,350,353,354,356,357,369,371,372,381,385,407,413,415,417,421,431,435,441,442,444,447,453,458,466,471,491,508,517,521,525,553,557,565,571,579,583,585,587,596,600,604,609,619,635,641,659,661,665,669,678,679,680,689,697,698,709,710,711 +0396_00099 10,11,12,13,15,16,19,20,144,145,146,147,151,179,180,183,186,187,193,256,257,284,285,286,287,300,301,309,333,334,335,336,338,341,342,345,352,353,356,357,358,359,375,377,382,385,388,394,395,399,400,407,417,419,421,423,431,432,438,440,442,443,444,450,452,465,468,478,491,494,511,516,519,523,524,525,528,531,536,539,540,546,550,554,556,557,571,580,581,583,593,594,596,601,602,609,617,618,622,624,625,634,635,638,641,644,645,661,666,669,672,674,679,680,681,684,685,689,690,693,697,698,699,700,705,709,710,711,712,713,777,780,798,801,819,822,840,841,861,862 +0396_00100 10,11,12,13,15,16,19,20,144,145,146,147,151,179,180,183,186,187,193,256,257,284,285,286,287,300,301,309,333,334,335,336,338,340,341,342,345,346,347,352,353,356,357,358,359,366,367,371,373,374,375,377,385,388,394,395,399,400,407,417,419,423,431,432,436,438,442,443,446,447,448,450,462,465,468,478,491,497,516,523,524,525,528,531,539,540,546,549,550,556,557,567,571,572,574,575,577,583,593,594,596,600,601,602,609,617,618,620,622,634,635,638,641,642,644,645,656,661,666,668,669,679,680,681,683,684,689,690,697,698,699,700,709,710,711,712,713,777,780,798,799,801,819,820,822,827,840,841,861,862 +0396_00101 10,11,12,13,19,20,21,116,119,144,145,147,151,179,180,183,186,187,193,284,285,287,333,334,335,336,338,340,342,345,347,353,367,375,381,406,417,421,431,433,435,441,442,444,447,453,491,525,536,554,557,580,583,600,615,638,641,642,661,672,679,680,681,682,685,687,689,690,691,693,694,697,698,699,700,701,702,705,706,709,710,711,712,713,777,778,798,799,819,820,840,841,861,862 +0396_00102 10,11,12,13,19,20,21,144,145,179,180,183,186,187,193,284,285,287,309,333,334,335,336,338,340,342,345,347,353,367,375,407,417,421,431,433,435,442,444,447,463,491,517,525,536,538,554,557,572,580,583,600,618,638,640,641,661,672,673,679,680,681,682,685,689,690,693,694,697,698,699,700,705,706,709,710,711,712,713,777,778,798,799,819,820,840,841,861,862 +0396_00103 10,11,12,13,15,16,19,20,21,144,146,147,179,180,186,187,193,194,256,257,258,260,262,284,285,286,287,300,309,333,334,340,341,342,345,346,347,352,353,356,357,358,359,366,367,371,372,375,377,378,382,383,385,386,387,388,391,393,394,397,400,401,404,406,407,417,419,431,432,435,438,442,443,447,450,454,465,471,473,477,483,491,496,499,503,507,517,521,524,525,528,529,531,539,540,541,542,543,545,546,547,549,550,553,556,557,565,566,567,568,571,572,574,575,577,578,579,583,585,586,590,593,595,596,600,601,604,605,607,608,609,614,615,616,619,620,621,627,629,631,633,634,635,638,639,641,642,644,652,653,656,657,658,660,661,663,664,665,666,667,669,678,679,680,681,683,684,689,690,692,697,698,699,703,704,709,710,711,713,743,757,759,762,806,820,822,825 +0396_00104 10,11,12,13,15,16,17,144,146,147,179,180,256,257,258,284,285,286,301,333,334,335,345,346,352,356,357,366,371,372,374,375,376,380,385,390,391,397,404,417,419,420,423,430,431,435,442,447,448,451,454,465,468,471,485,487,488,491,492,497,505,516,518,520,521,522,525,541,550,553,557,561,565,569,571,573,579,583,585,593,596,597,600,604,608,609,614,619,629,634,635,637,641,655,661,665,669,677,678,679,680,684,689,697,698,709,710,711,712,713,735,798 +0396_00105 10,11,12,13,15,16,19,20,144,146,147,179,180,186,187,256,257,258,260,284,285,286,287,300,333,334,337,340,341,342,345,346,347,352,353,356,357,358,359,366,367,371,372,375,377,378,381,382,383,385,386,387,388,391,393,394,397,400,401,404,406,417,419,421,431,432,435,438,441,442,443,444,447,450,453,454,465,471,473,477,483,491,494,496,499,503,507,517,521,524,525,528,529,531,536,539,540,541,542,543,546,547,549,550,553,554,556,557,565,566,567,568,571,574,575,577,578,579,580,583,585,586,590,593,595,596,598,600,601,604,605,607,608,609,614,615,616,619,620,621,624,627,629,633,634,635,638,639,641,642,644,652,653,656,657,658,660,661,663,665,666,667,669,672,673,678,679,680,681,683,684,685,689,690,692,693,697,699,703,704,705,709,710,711,743,757,759,806,820,822 +0396_00106 10,11,12,13,15,16,19,20,144,146,147,179,180,181,182,186,187,193,256,258,284,285,286,287,333,334,335,336,345,346,347,352,353,356,357,366,367,371,372,375,385,391,392,406,417,421,431,435,440,442,444,447,452,471,491,517,521,525,536,541,553,557,565,567,571,579,580,583,585,593,596,598,600,604,608,609,614,615,616,619,635,641,646,647,657,660,661,665,669,678,679,680,684,685,686,689,693,697,698,705,709,710,711,712,713 +0396_00107 10,11,12,13,19,20,21,144,145,147,151,179,180,183,186,187,193,284,285,287,309,333,334,335,336,338,340,342,345,347,353,367,375,381,406,407,417,421,431,433,435,442,444,447,463,491,517,525,536,538,554,557,564,568,572,580,582,583,600,606,611,615,618,638,640,641,643,661,662,663,672,673,679,680,681,682,685,689,690,691,693,694,697,698,699,700,701,702,705,706,709,710,711,712,713,777,778,798,799,819,820,840,841,861,862,867 +0396_00108 10,11,12,13,15,19,179,180,186,187,256,258,284,285,286,287,333,334,335,339,341,342,345,346,352,353,356,357,366,371,372,375,385,391,392,417,421,431,433,435,442,444,447,471,491,517,521,525,536,541,553,557,565,571,579,580,583,585,593,596,598,600,604,609,614,619,635,641,661,665,669,678,679,680,684,685,686,689,693,697,698,705,709,710,711,712,713 +0396_00109 10,11,12,13,19,20,144,145,179,183,186,190,193,197,284,285,287,309,333,334,335,336,338,342,345,353,375,407,417,421,431,433,435,442,444,447,491,517,525,536,554,557,565,580,583,600,618,638,641,642,661,665,672,679,680,681,685,689,690,693,697,698,699,700,705,709,710,711,712,713,840,841,861,862 +0396_00110 10,11,12,13,15,19,20,21,179,180,186,187,256,258,284,285,286,287,300,309,333,334,340,342,345,346,347,352,353,356,357,366,367,371,372,382,383,385,391,393,394,406,407,417,431,435,442,447,471,491,499,517,521,525,529,541,542,543,549,553,557,565,567,571,572,574,575,576,579,583,585,591,593,596,600,604,607,608,609,614,615,618,619,620,635,638,640,641,642,644,652,656,657,660,661,665,668,669,678,679,680,681,684,689,690,691,697,698,699,700,702,709,710,711,715,735,757,778,798,820 +0396_00111 10,11,12,13,15,19,20,179,180,181,182,186,187,193,256,258,284,285,286,287,333,334,336,339,340,341,342,345,346,347,352,353,356,357,366,367,371,372,375,381,385,391,392,406,417,421,431,435,441,442,444,447,453,471,491,517,521,525,536,541,549,553,557,565,567,571,574,575,579,580,583,585,593,595,596,598,600,604,605,608,609,614,615,616,619,620,635,638,641,642,656,657,660,661,665,667,669,678,679,680,681,684,685,689,690,693,697,698,699,705,709,710,711,713 +0396_00112 10,11,12,13,15,19,20,21,144,145,149,150,151,179,180,183,186,187,193,284,285,286,287,309,333,334,335,336,337,340,341,342,345,347,352,353,367,375,381,391,406,407,417,419,421,431,433,435,441,442,443,444,447,453,454,463,491,517,525,536,537,538,540,554,557,567,572,580,582,583,593,600,606,615,616,618,638,639,641,643,661,672,673,679,680,681,682,683,684,685,689,690,691,692,693,694,697,698,699,700,701,702,704,705,706,709,710,711,712,713,777,778,798,799,819,820,840,841,843,861,862,864,869 +0396_00113 10,11,12,13,15,16,17,19,20,144,146,147,179,180,186,187,256,257,258,260,284,285,286,287,300,301,302,333,334,339,341,345,346,352,353,356,357,359,366,371,372,373,374,375,376,377,378,382,385,388,391,393,394,397,417,419,421,423,424,431,435,436,438,440,442,443,444,446,447,448,450,451,452,454,462,465,471,478,488,491,492,495,496,497,498,500,503,516,517,520,521,522,525,537,541,543,544,546,547,548,550,553,557,560,565,567,570,571,579,583,585,586,593,596,597,600,601,603,604,608,609,612,614,619,629,634,635,641,644,657,658,660,661,665,666,669,678,679,680,684,689,697,709,710,711 +0396_00114 10,11,12,13,19,20,21,144,145,147,151,179,180,183,186,187,193,284,285,287,309,333,334,335,336,338,340,342,345,347,348,353,367,368,375,381,406,407,417,421,431,433,435,442,444,447,463,491,517,525,536,538,554,557,564,568,572,580,582,583,600,606,611,615,618,638,640,641,643,661,662,663,672,673,679,680,681,682,685,689,690,691,693,694,697,698,699,700,701,702,705,706,709,710,711,712,713,777,778,798,799,819,820,840,841,861,862,867 +0396_00115 10,11,12,13,19,20,144,145,179,183,186,190,193,197,284,285,287,309,333,334,335,336,338,342,345,353,375,407,417,418,421,428,429,431,433,435,442,444,447,461,491,517,525,536,554,557,565,580,583,600,618,638,641,642,661,665,672,679,680,681,685,689,690,693,697,698,699,700,705,709,710,711,712,713,840,841,861,862 +0396_00116 10,11,12,13,15,16,19,20,21,34,179,180,186,187,256,258,284,285,286,287,294,300,306,309,333,334,341,342,345,346,352,353,354,356,357,366,371,372,375,377,378,381,382,383,384,385,391,393,394,406,407,415,417,421,431,435,438,441,442,444,447,450,453,458,460,465,466,471,477,484,491,494,496,499,503,517,521,525,529,532,533,535,536,541,542,543,544,546,547,549,550,553,554,557,565,566,567,571,574,575,579,580,583,585,586,590,593,595,596,598,600,601,604,605,607,608,609,614,615,616,618,619,620,621,624,627,629,630,633,634,635,638,641,642,644,652,656,657,658,660,661,665,666,667,668,669,672,673,678,679,680,681,683,684,685,686,689,690,691,693,694,699,701,702,705,706,709,710,711,715,737,738,747,763,764,778,800,801,810,826,827 +0396_00117 10,11,12,13,19,20,144,145,179,180,183,186,190,193,284,285,287,309,333,334,335,336,338,342,345,353,375,407,417,418,421,428,429,431,433,442,444,461,491,525,536,557,580,583,618,638,641,661,679,680,681,685,689,690,693,697,698,699,700,705,709,710,711,712,713,777,798,819,840,841,861,862 +0396_00118 10,11,12,15,19,20,21,34,179,180,256,284,285,286,287,294,306,309,333,334,345,346,352,353,354,356,357,366,371,372,375,381,384,385,391,407,415,417,421,431,435,441,442,444,447,453,458,460,466,471,484,491,494,517,521,525,532,533,536,541,549,553,554,557,565,571,574,575,579,580,583,585,596,598,600,604,609,614,618,619,620,624,635,638,641,642,656,657,661,665,668,669,672,673,678,679,680,681,685,689,690,693,699,705,709,710,711,716,779 +0396_00119 10,11,12,13,15,19,20,21,179,180,186,187,256,258,284,285,286,287,300,309,333,334,338,341,342,345,352,353,356,357,371,372,375,377,378,381,382,383,385,391,393,394,406,407,417,421,431,435,438,440,441,442,444,447,450,452,453,463,465,471,477,491,496,499,503,517,521,525,536,538,542,543,546,547,549,550,553,557,565,566,568,571,574,575,579,580,583,585,586,590,593,595,596,598,600,601,604,605,606,607,608,609,614,615,618,619,620,621,627,629,633,634,635,638,641,642,644,646,652,656,657,658,661,663,664,665,666,667,669,678,679,680,681,684,685,689,690,693,697,698,705,709,710,711,715,735,738,778,798,801 +0396_00120 10,11,12,13,19,20,144,145,147,151,179,180,183,186,190,193,284,285,287,333,334,335,336,338,342,345,353,375,381,406,417,421,431,433,435,441,442,444,447,453,491,517,525,536,554,557,565,580,583,600,615,638,641,661,665,672,679,680,681,685,687,689,690,693,697,698,699,700,705,709,710,711,712,713,777,798,819,840,841,861,862 +0396_00121 10,11,12,13,15,19,179,180,186,187,193,194,256,258,260,284,285,286,287,333,334,342,345,346,347,352,353,356,357,366,367,371,372,375,382,383,385,391,392,406,417,431,435,442,447,471,477,491,499,517,521,525,541,542,543,549,553,557,565,566,567,571,574,575,579,583,585,590,595,596,600,604,605,607,609,615,616,619,620,621,627,633,635,638,641,642,652,656,660,661,665,667,669,678,679,680,681,689,690,697,698,699,709,710,711,715,778 +0396_00122 10,11,12,13,19,20,144,145,179,183,186,190,193,197,284,285,287,309,333,334,335,336,338,342,345,353,375,407,417,421,431,433,435,442,444,447,491,517,525,536,554,557,565,580,583,600,618,638,641,642,661,665,672,679,680,681,685,689,690,693,697,698,699,700,705,709,710,711,712,713,840,841,861,862 +0396_00123 10,11,12,13,15,16,179,180,186,187,256,258,284,285,286,300,333,334,339,341,345,346,352,356,357,366,371,372,375,385,391,393,394,417,420,430,431,435,442,447,465,471,491,517,521,525,529,541,550,553,557,565,569,571,579,583,585,593,596,600,604,608,609,614,619,629,634,635,641,644,657,661,665,669,677,678,679,680,684,689,697,709,710,711 +0396_00124 10,11,12,13,15,19,20,144,145,146,147,151,179,180,183,186,187,193,256,257,284,285,286,287,302,309,333,334,335,336,338,342,345,346,352,353,356,357,359,366,371,373,374,375,377,382,385,388,396,407,417,418,419,421,424,428,429,431,433,435,436,442,443,444,446,447,448,450,455,461,465,471,491,494,499,515,521,524,525,531,536,539,542,546,549,550,554,556,557,559,565,571,574,580,581,583,585,593,596,600,601,607,609,618,620,625,634,635,638,639,641,653,661,665,666,669,672,673,674,678,679,680,681,684,685,689,690,693,697,698,699,700,705,709,710,711,712,713,777,798,819,840,841,861,862 diff --git a/processed_data/0396/0396_fingerprints_pubchem_isomeric_success.tsv b/processed_data/0396/0396_fingerprints_pubchem_isomeric_success.tsv new file mode 100644 index 000000000..b3f36c0be --- /dev/null +++ b/processed_data/0396/0396_fingerprints_pubchem_isomeric_success.tsv @@ -0,0 +1,125 @@ +id bits.on +0396_00001 10,11,12,15,16,17,19,20,21,144,146,147,151,154,256,257,284,285,286,287,300,309,333,340,341,342,345,346,347,352,353,356,358,359,366,367,374,376,377,379,380,388,390,391,392,394,397,398,404,406,407,417,419,421,432,438,439,440,442,443,444,448,450,451,452,454,465,473,483,485,486,488,492,494,495,496,500,505,507,520,522,524,536,537,539,541,546,548,550,554,561,567,568,570,572,573,581,583,586,593,594,597,603,612,613,614,615,618,625,637,638,639,640,655,657,658,660,663,664,674,675,681,682,683,684,691,692,703 +0396_00002 10,11,12,15,19,20,179,180,256,284,285,286,287,300,309,333,334,339,340,341,342,345,346,347,352,353,356,357,366,367,371,372,375,382,383,385,391,393,394,407,417,431,435,442,447,471,491,499,517,521,525,529,541,542,543,549,553,557,565,567,571,572,574,575,579,583,585,591,593,596,600,604,607,608,609,614,618,619,620,635,638,641,642,644,652,656,660,661,665,668,669,678,679,680,681,684,689,690,691,697,699,702,709,710,711,715,778 +0396_00003 10,11,12,15,16,179,180,181,182,186,256,284,285,286,300,333,334,345,346,352,356,357,366,371,372,385,391,392,393,394,417,431,435,442,447,465,471,491,517,521,525,529,541,550,553,557,565,570,571,579,583,585,593,596,600,604,608,609,612,614,619,629,634,635,641,644,657,661,665,669,678,679,680,684,689,709,710,711 +0396_00004 10,11,12,15,19,20,179,180,256,284,285,286,287,300,309,333,334,340,342,345,346,347,352,353,356,357,366,367,371,372,375,382,383,385,391,393,394,407,417,431,435,442,447,471,491,499,517,521,525,529,541,542,543,549,553,557,565,567,571,572,574,575,579,583,585,591,593,596,600,604,607,608,609,614,618,619,620,635,638,641,642,644,652,656,657,660,661,665,668,669,678,679,680,681,682,684,689,690,692,697,699,700,703,709,710,711,736,799 +0396_00005 10,11,12,13,15,19,20,144,150,179,180,181,182,183,186,190,193,200,256,284,285,286,287,309,333,334,335,336,339,340,341,342,345,346,347,352,353,356,357,366,367,371,372,375,382,383,385,391,392,406,407,417,431,435,442,447,471,477,491,499,517,521,525,541,542,543,545,549,553,557,565,566,568,571,572,574,575,579,583,585,590,591,593,595,596,600,604,605,607,608,609,614,615,618,619,620,621,627,631,632,633,635,638,641,642,652,656,657,661,663,664,665,667,668,669,678,679,680,681,683,684,689,690,691,692,697,698,699,700,702,703,704,709,710,711,712,713,715,736,756,757,762,777,778,780,798,799,801,819,820,822,825 +0396_00006 10,11,12,15,19,179,180,256,284,285,286,287,300,309,333,334,339,341,342,345,346,352,353,356,357,366,371,372,375,382,383,385,394,407,417,431,435,442,447,471,491,499,517,521,525,529,542,543,549,553,557,565,571,574,575,579,583,585,591,593,596,600,604,607,608,609,618,619,620,635,638,641,642,644,652,656,661,665,668,669,678,679,680,681,684,689,690,697,699,709,710,711,715,778 +0396_00007 10,11,12,13,15,19,20,21,144,150,179,180,181,182,183,186,187,193,200,256,284,285,286,287,309,333,334,335,338,339,340,341,342,345,346,347,352,353,356,357,366,367,371,372,375,382,383,385,391,392,406,407,417,421,431,433,435,442,444,447,463,471,477,491,499,517,521,525,536,538,541,542,543,545,549,553,557,565,566,567,568,571,574,575,579,580,583,585,590,591,593,595,596,600,604,605,606,607,608,609,614,615,618,619,620,621,627,631,632,633,635,638,640,641,642,652,656,657,660,661,663,664,665,667,668,669,678,679,680,681,682,683,684,685,687,689,690,691,692,693,694,696,697,698,699,700,701,702,703,704,705,706,708,709,710,711,712,713,715,736,756,757,762,777,778,780,798,799,801,804,819,820,822,825,827 +0396_00008 10,11,12,15,19,179,180,256,284,285,286,287,300,309,333,334,339,341,342,345,346,352,353,356,357,366,371,372,375,382,383,385,391,393,394,407,417,431,435,442,447,471,491,499,517,521,525,529,541,542,543,549,553,557,565,571,574,575,579,583,585,591,593,596,600,604,607,608,609,614,618,619,620,635,638,641,642,644,652,656,661,665,668,669,678,679,680,681,684,689,690,697,699,709,710,711,715,778 +0396_00009 10,11,12,15,19,284,285,286,287,300,309,333,334,338,339,341,342,345,346,352,353,366,375,394,407,529,583,593,618,638,644,680,681,684,689,690,692,698,704,709,710 +0396_00010 10,11,12,15,16,19,20,144,146,147,179,180,214,219,220,256,257,258,284,285,286,287,300,309,333,334,339,340,341,342,345,346,347,352,353,356,357,358,359,366,367,371,372,375,376,377,378,380,385,387,388,390,391,392,393,394,397,398,400,401,404,407,417,419,421,431,432,435,438,442,443,447,450,451,452,454,465,471,473,483,485,486,488,489,491,496,500,503,505,507,517,520,521,522,524,525,528,529,531,539,540,541,546,547,548,549,550,553,556,557,561,565,567,570,571,572,573,574,575,577,579,583,585,586,593,594,596,597,600,601,604,608,609,612,614,618,619,620,629,634,635,637,638,639,641,642,644,646,647,655,656,657,658,660,661,665,666,668,669,675,678,679,680,681,683,684,689,690,697,699,709,710,711,738,759,771,801,822,834 +0396_00011 10,11,12,15,19,20,179,180,256,284,285,286,287,300,309,333,334,337,340,341,342,345,346,347,352,353,356,357,366,367,371,372,375,382,383,385,391,393,394,407,417,431,435,442,447,471,491,499,521,525,529,541,542,543,549,553,557,565,567,571,572,574,575,576,579,583,585,591,593,596,600,604,607,608,609,614,618,619,620,635,638,640,641,642,644,652,654,656,657,660,661,665,668,669,678,679,680,681,682,684,689,690,691,692,697,699,700,702,703,709,710,711,736,741,799,804 +0396_00012 10,11,12,15,19,20,179,180,256,284,285,286,287,300,309,333,334,337,340,341,342,345,346,347,352,353,356,357,366,367,371,372,375,382,383,385,391,393,394,407,417,431,435,442,447,471,491,499,517,521,525,529,541,542,543,549,553,557,565,567,571,572,574,575,576,579,583,585,591,593,596,600,604,607,608,609,614,618,619,620,635,638,640,641,642,644,652,656,657,660,661,665,668,669,678,679,680,681,684,689,690,691,697,698,699,702,709,710,711,715,735,757,778,798,820 +0396_00013 10,11,12,13,15,19,20,144,150,179,180,181,182,183,186,187,193,200,256,284,285,286,287,309,333,334,335,336,339,340,341,342,345,346,347,352,353,356,357,366,367,371,372,375,382,383,385,391,392,406,407,417,421,431,433,435,442,444,447,463,471,477,491,499,517,521,525,536,538,541,542,543,545,549,553,557,565,566,568,571,574,575,579,580,583,585,590,591,593,595,596,600,604,605,606,607,608,609,614,615,618,619,620,621,627,631,632,633,635,638,641,642,652,656,657,661,663,664,665,667,668,669,678,679,680,681,683,684,685,689,690,691,692,693,694,696,697,698,699,700,702,703,704,705,706,708,709,710,711,712,713,715,736,756,757,762,777,778,780,798,799,801,819,820,822,825 +0396_00014 10,11,12,15,16,19,20,34,179,180,256,284,285,286,287,294,300,306,309,333,334,339,340,341,342,345,346,347,352,353,356,357,366,367,369,371,372,375,377,378,385,391,393,394,407,415,417,431,435,438,442,447,450,458,460,465,471,491,503,517,521,525,529,541,546,547,549,550,553,557,565,567,571,572,574,575,579,583,585,593,596,600,601,604,608,609,614,618,619,620,634,635,638,641,642,644,656,657,660,661,665,666,668,669,678,679,680,681,684,689,690,692,697,699,704,709,710,711,717,780 +0396_00015 10,11,12,15,16,19,20,179,180,256,284,285,286,287,300,309,333,334,339,340,341,342,345,346,347,352,353,356,357,366,367,371,372,375,382,383,385,391,393,394,406,407,417,421,431,435,440,442,444,447,452,471,477,491,499,517,521,525,529,536,541,542,543,549,553,557,565,566,567,568,571,572,574,575,579,580,583,585,590,593,595,596,598,600,604,605,607,608,609,614,615,619,620,621,627,633,635,638,639,641,642,644,652,656,657,660,661,663,664,665,667,669,678,679,680,681,684,685,689,690,693,697,705,709,710,711,715,778 +0396_00016 10,11,12,15,19,179,180,256,284,285,286,287,300,309,333,334,339,340,341,342,345,346,347,352,353,356,357,366,367,371,372,375,385,394,407,417,431,435,442,447,471,491,517,521,525,529,549,553,557,565,567,571,572,574,575,579,583,585,593,596,600,604,608,609,618,619,620,635,638,641,642,644,656,661,665,668,669,678,679,680,681,684,689,690,697,699,709,710,711 +0396_00017 10,11,15,16,17,19,20,34,35,144,146,147,256,257,284,285,286,287,294,300,301,306,345,352,353,375,376,380,391,393,394,413,415,419,421,422,423,440,444,451,452,458,460,468,469,480,487,490,509,512,518,520,561,597,636,644,648,655 +0396_00018 10,11,12,15,16,34,144,146,147,179,180,256,257,258,284,285,286,294,300,333,334,345,352,354,356,357,359,371,372,376,377,379,380,384,385,388,391,394,397,404,413,417,419,422,431,435,439,442,443,447,450,451,454,471,473,474,475,476,481,483,485,488,490,491,496,501,507,508,509,512,517,521,524,525,534,539,546,553,557,561,565,571,579,583,585,586,587,593,596,600,604,608,609,614,619,635,641,655,658,661,665,666,669,675,678,679,680,684,689,697,709,710,711 +0396_00019 10,11,12,15,19,179,180,256,284,285,286,287,300,309,333,334,339,340,341,342,345,346,347,352,353,356,357,366,367,371,372,375,385,391,393,394,407,417,431,435,442,447,471,491,517,521,525,529,541,549,553,557,565,567,571,572,574,575,579,583,585,593,596,600,604,608,609,614,618,619,620,635,638,641,642,644,656,660,661,665,668,669,678,679,680,681,684,689,690,697,699,709,710,711 +0396_00020 10,11,12,15,19,179,180,256,284,285,286,287,300,309,333,334,339,340,341,342,345,346,347,352,353,356,357,366,367,371,372,375,385,391,393,394,407,417,431,435,442,447,471,491,517,521,525,529,541,549,553,557,565,567,571,572,574,575,579,583,585,593,596,600,604,608,609,614,618,619,620,635,638,641,642,644,656,660,661,665,668,669,678,679,680,681,684,689,690,697,699,709,710,711 +0396_00021 10,11,12,15,16,19,179,181,182,256,257,284,285,286,287,333,334,345,346,352,353,356,357,359,366,371,372,373,374,375,377,385,388,391,392,397,404,417,419,421,431,435,436,440,442,443,444,446,447,448,450,452,454,465,471,473,483,491,492,494,496,503,507,517,521,522,524,525,531,536,539,540,541,546,547,550,553,554,556,557,565,571,577,578,579,580,581,583,585,586,593,594,596,598,600,601,604,608,609,614,619,624,625,629,634,635,641,646,647,657,658,661,665,666,669,672,673,674,678,679,684,685,696,709,710 +0396_00022 10,11,12,13,15,19,20,144,150,179,180,181,182,183,186,190,193,200,256,284,285,286,287,309,333,334,335,336,339,340,341,342,345,346,347,352,353,356,357,366,367,371,372,375,382,383,385,391,392,406,407,417,431,435,442,447,471,477,491,499,517,521,525,541,542,543,545,549,553,557,565,566,568,571,572,574,575,579,583,585,590,593,595,596,600,604,605,607,608,609,614,615,618,619,620,621,627,631,633,635,638,641,642,652,656,657,661,663,664,665,667,668,669,678,679,680,681,683,684,689,690,691,692,697,698,699,700,701,702,703,704,709,710,711,712,713,715,736,756,757,762,777,778,780,798,799,801,819,820,822,825 +0396_00023 10,11,12,15,16,19,20,179,180,181,182,186,256,284,285,286,287,300,333,334,335,341,345,352,353,356,357,371,372,375,377,378,385,391,393,394,417,421,431,435,438,440,442,444,447,450,452,465,471,491,503,517,521,525,536,546,547,550,553,557,565,571,579,580,583,585,593,596,598,600,601,604,608,609,614,619,634,635,641,644,646,651,657,661,665,666,669,678,679,680,684,685,689,693,695,696,697,698,705,709,710,711,712,713,717,780 +0396_00024 10,11,12,15,19,179,180,256,284,285,286,287,309,333,334,339,340,341,342,345,346,347,352,353,356,357,366,367,371,372,375,385,391,392,407,417,431,435,442,447,471,491,517,521,525,541,549,553,557,565,567,571,572,574,575,579,583,585,593,596,600,604,608,609,614,618,619,620,635,638,641,642,656,660,661,665,668,669,678,679,680,681,684,689,690,697,699,709,710,711 +0396_00025 10,11,12,13,15,19,20,21,179,180,186,187,256,258,284,285,286,287,300,309,333,334,339,340,341,342,345,346,347,352,353,356,357,366,367,371,372,375,382,383,385,391,393,394,407,417,431,435,442,447,471,491,499,517,521,525,529,541,542,543,549,553,557,565,567,571,572,574,575,576,579,583,585,591,593,596,600,604,607,608,609,614,618,619,620,635,638,640,641,642,644,652,654,656,657,660,661,665,668,669,678,679,680,681,682,684,689,690,691,692,697,699,700,702,703,709,710,711,715,736,741,778,799,804 +0396_00026 10,11,12,15,179,180,256,284,285,286,300,333,334,339,341,345,346,352,356,357,366,371,372,375,385,394,417,431,435,442,447,471,491,517,521,525,529,553,557,565,571,579,583,585,593,596,600,604,608,609,619,635,641,644,661,665,669,678,679,680,684,689,697,709,710,711 +0396_00027 10,11,15,16,17,144,146,147,214,219,220,256,257,284,285,286,301,333,345,346,352,359,360,366,376,380,390,391,397,419,423,439,443,451,454,487,488,497,505,516,518,520,522,539,540,541,561,583,593,597,614,655,657,680,684 +0396_00028 10,11,12,13,15,19,20,21,144,150,179,180,181,182,183,186,187,193,200,256,284,285,286,287,309,333,334,335,338,339,340,341,342,345,346,347,352,353,356,357,366,367,371,372,375,382,383,385,391,392,406,407,417,421,431,433,435,442,444,447,463,471,477,491,499,517,521,525,536,538,541,542,543,545,549,553,557,565,566,567,568,571,574,575,579,580,583,585,590,593,595,596,600,604,605,606,607,608,609,614,615,618,619,620,621,627,631,633,635,638,640,641,642,652,656,657,660,661,663,665,667,669,678,679,680,681,682,683,684,685,687,689,690,691,692,693,694,696,697,698,699,700,701,702,703,704,705,706,708,709,710,711,712,713,715,736,756,757,762,777,778,780,798,799,801,804,819,820,822,825,827 +0396_00029 10,11,12,15,19,20,144,150,179,180,256,284,285,286,287,300,333,334,339,341,342,345,346,352,353,356,357,366,367,368,371,372,375,381,382,383,385,394,406,417,431,435,442,447,471,477,491,499,517,521,525,529,542,543,545,549,553,557,564,565,566,568,571,574,575,579,583,585,590,593,595,596,600,604,605,607,608,609,611,619,620,627,631,635,638,641,642,644,652,656,661,662,663,665,667,669,678,679,680,681,684,689,690,692,697,699,700,704,709,710,711,715,736,762,778,799,825 +0396_00030 10,11,12,15,19,179,180,181,182,186,256,284,285,286,287,300,333,334,339,340,341,342,345,346,347,352,353,356,357,366,367,371,372,375,385,391,393,394,406,417,431,435,442,447,471,491,517,521,525,529,541,549,553,557,565,567,571,574,575,579,583,585,593,595,596,600,604,605,608,609,614,615,616,619,620,635,638,641,642,644,656,657,660,661,665,667,669,678,679,680,681,684,689,690,697,699,709,710,711 +0396_00031 10,11,12,15,19,179,180,181,182,186,256,284,285,286,287,333,334,339,340,341,342,345,346,347,352,353,356,357,366,367,371,372,375,385,391,392,406,417,431,435,442,447,471,491,517,521,525,541,549,553,557,565,567,571,574,575,579,583,585,593,595,596,600,604,605,608,609,614,615,616,619,620,635,638,641,642,656,657,660,661,665,667,669,678,679,680,681,684,689,690,697,699,709,710,711 +0396_00032 10,11,12,15,179,180,256,284,285,286,300,333,334,336,345,346,352,356,357,366,371,372,375,385,391,393,394,417,431,435,442,447,471,491,517,521,525,529,541,553,557,565,571,579,583,585,593,596,600,604,608,609,614,619,635,641,644,661,665,669,678,679,680,684,689,697,698,709,710,711,713 +0396_00033 10,11,12,15,179,180,256,284,285,286,300,333,334,339,341,345,346,352,356,357,366,371,372,375,385,391,393,394,417,431,435,442,447,471,491,517,521,525,529,541,553,557,565,571,579,583,585,593,596,600,604,608,609,614,619,635,641,644,661,665,669,678,679,680,684,689,697,709,710,711 +0396_00034 10,11,12,13,15,16,19,20,179,180,184,185,186,256,284,285,286,287,300,309,333,334,337,340,341,342,345,346,347,352,353,356,357,366,367,371,372,375,377,378,382,383,385,391,393,394,406,407,417,421,431,435,438,440,442,444,447,450,452,465,471,477,491,496,499,503,517,521,525,529,536,541,542,543,546,547,549,550,553,557,565,566,567,568,571,572,574,575,579,580,583,585,586,590,593,595,596,600,601,604,605,607,608,609,614,615,619,620,621,627,629,633,634,635,638,639,641,642,644,646,652,653,656,657,658,660,661,663,664,665,666,667,669,678,679,680,681,684,685,689,690,692,693,694,696,697,699,703,704,705,706,708,709,710,711,743,757,759,806,820,822 +0396_00035 10,11,12,15,16,19,20,144,146,147,179,180,256,284,285,286,287,300,333,334,340,342,345,347,352,353,356,357,367,371,372,376,385,391,393,394,406,417,419,421,431,435,440,442,444,447,451,452,463,471,489,491,517,520,521,525,536,538,549,553,557,560,565,567,571,574,575,579,580,583,585,593,595,596,597,598,600,604,605,606,608,609,613,614,616,619,620,635,638,641,642,644,656,660,661,665,667,669,678,679,680,681,684,685,689,690,693,697,699,705,709,710,711 +0396_00036 10,11,12,15,19,179,180,256,284,285,286,287,333,334,339,341,342,345,346,352,353,356,357,366,371,372,375,385,391,392,417,421,431,433,435,442,444,447,471,491,494,517,521,525,536,537,541,553,554,557,565,571,579,580,583,585,593,596,598,600,603,604,608,609,614,619,624,635,641,657,661,665,669,672,673,678,679,680,684,685,689,693,697,705,709,710,711 +0396_00037 10,11,12,15,19,20,144,150,179,180,256,284,285,286,287,300,333,334,339,341,342,345,346,352,353,356,357,366,367,368,371,372,375,381,382,383,385,391,393,394,406,417,431,435,442,447,471,477,491,499,517,521,525,529,541,542,543,545,549,553,557,564,565,566,568,571,574,575,579,583,585,590,593,595,596,600,604,605,607,608,609,611,614,619,620,627,631,635,638,641,642,644,652,656,661,662,663,665,667,669,678,679,680,681,684,689,690,692,697,699,700,703,704,709,710,711,715,736,762,778,799,825 +0396_00038 10,11,12,15,16,19,20,144,146,147,179,180,256,257,258,284,285,286,287,300,309,333,334,339,340,341,342,345,346,347,352,353,356,357,358,359,366,367,371,372,373,374,375,377,378,382,383,385,386,387,388,391,393,394,397,400,401,404,406,407,417,419,431,432,435,436,438,442,443,446,447,448,450,454,465,471,473,477,483,491,492,496,499,503,507,517,521,522,524,525,528,529,531,539,540,541,542,543,546,547,549,550,553,556,557,565,566,567,568,571,572,574,575,577,578,579,583,585,586,590,593,595,596,600,601,604,605,607,608,609,614,615,619,620,621,627,629,633,634,635,638,639,641,642,644,652,653,656,657,658,660,661,663,664,665,666,667,669,678,679,680,681,683,684,689,690,692,697,699,703,704,709,710,711,743,757,759,806,820,822 +0396_00039 10,11,12,15,179,180,256,284,285,286,333,334,339,341,345,346,352,356,357,366,371,372,375,385,391,392,417,431,435,442,447,471,491,517,521,525,541,553,557,565,571,579,583,585,593,596,600,604,608,609,614,619,635,641,661,665,669,678,679,680,684,689,697,709,710,711 +0396_00040 10,11,12,15,16,179,180,256,284,285,286,300,333,334,339,341,345,346,352,356,357,366,371,372,375,385,391,393,394,417,420,430,431,435,442,447,471,491,517,521,525,529,541,553,557,565,569,571,579,583,585,593,596,600,604,608,609,614,619,635,641,644,657,661,665,669,678,679,680,684,689,697,709,710,711 +0396_00041 10,11,12,13,15,19,20,21,179,180,183,186,256,284,285,286,287,300,309,333,334,337,340,341,342,345,346,347,352,353,356,357,366,367,371,372,375,382,383,385,391,393,394,406,407,417,431,435,442,447,471,477,491,499,517,521,525,529,541,542,543,549,553,557,565,566,567,568,571,572,574,575,579,583,585,590,595,596,600,604,605,607,609,614,615,618,619,620,621,627,633,635,638,639,641,642,644,652,656,657,660,661,663,664,665,667,669,678,679,680,681,682,689,690,691,697,699,700,701,702,709,710,711,713,736,756,757,778,799,819,820,825 +0396_00042 10,11,15,284,285,286,300,333,334,336,339,341,345,346,352,366,375,394,529,583,593,644,680,684,709,710,711 +0396_00043 10,11,12,15,179,180,256,284,285,286,300,333,334,337,341,345,352,356,357,371,372,375,385,394,417,431,435,442,447,471,491,517,521,525,553,557,565,571,579,583,585,593,596,600,604,608,609,619,635,641,644,661,665,669,678,679,680,684,689,697,698,709,710,711 +0396_00044 10,11,12,15,16,17,179,180,181,182,186,188,189,193,256,257,258,259,260,284,285,286,300,333,334,341,345,352,356,357,358,359,360,371,372,376,377,378,379,380,385,387,388,389,390,391,394,397,404,417,419,431,432,435,438,439,442,443,447,450,451,454,465,471,473,483,485,486,488,491,496,500,505,507,517,520,521,524,525,531,539,546,548,550,553,556,557,561,565,570,571,573,577,578,579,583,585,586,593,594,596,597,600,602,604,608,609,612,614,619,622,629,634,635,637,641,655,657,658,661,665,666,669,675,678,679,680,684,689,697,709,710,711 +0396_00045 10,11,12,13,15,16,19,20,144,146,147,149,150,151,179,180,181,182,186,187,188,189,193,200,214,220,256,284,285,286,287,333,334,335,336,339,340,341,342,345,346,347,352,353,356,357,366,367,371,372,377,378,385,391,392,406,417,421,431,435,438,440,442,444,447,450,452,465,471,491,496,503,517,521,525,536,541,546,547,550,553,557,565,571,574,579,580,582,583,585,586,593,594,595,596,600,601,604,608,609,614,615,619,620,629,634,635,638,639,641,643,646,647,657,658,661,665,666,667,669,678,679,680,681,684,685,689,690,692,693,696,697,698,699,700,703,704,705,708,709,710,711,712,713,759,777,780,798,801,813,819,822 +0396_00046 10,11,12,15,179,180,256,284,285,286,300,333,334,337,341,345,352,356,357,366,371,372,375,385,391,393,394,417,431,435,442,447,471,491,517,521,525,529,541,553,557,565,571,579,583,585,593,596,600,604,608,609,614,619,635,641,644,661,665,669,678,679,680,684,689,697,698,709,710,711 +0396_00047 10,11,15,284,285,286,300,333,339,341,345,346,352,366,375,394,529,583,593,644,680,684,689 +0396_00048 10,11,12,15,179,180,256,284,285,286,300,333,334,339,341,345,346,352,356,357,366,371,372,375,385,394,417,431,435,442,447,471,491,517,521,525,529,553,557,565,571,579,583,585,593,596,600,604,608,609,619,635,641,644,661,665,669,678,679,680,684,689,697,709,710,711,713,756,819 +0396_00049 10,11,12,15,19,20,179,180,181,182,186,256,284,285,286,287,300,309,333,334,336,339,341,345,346,352,353,356,357,366,371,372,381,385,391,393,394,407,417,421,431,435,441,442,444,447,453,471,491,517,521,525,529,536,541,553,557,565,571,579,580,581,583,585,593,596,598,600,604,608,609,614,618,619,635,638,639,641,642,644,656,657,661,665,669,678,679,680,681,684,685,689,690,693,697,698,699,705,709,710,711,713 +0396_00050 10,11,12,15,19,179,180,256,284,285,286,287,300,333,334,339,341,342,345,346,352,353,356,357,366,367,371,372,375,382,383,385,391,393,394,406,417,431,435,442,447,471,477,491,499,517,521,525,529,541,542,543,549,553,557,565,566,571,574,575,579,583,585,590,593,595,596,600,604,605,607,608,609,614,619,620,627,635,638,641,642,644,652,656,661,665,667,669,678,679,680,681,683,684,689,690,697,699,709,710,711,757,820 +0396_00051 10,11,12,13,15,19,20,21,144,146,147,179,180,181,182,186,256,284,285,286,287,309,333,334,336,339,340,341,342,345,346,347,352,353,356,357,366,367,371,372,375,381,385,391,392,406,407,417,421,431,435,441,442,444,447,453,471,491,494,517,521,525,536,541,549,553,554,557,565,571,574,575,579,580,581,582,583,585,593,595,596,598,600,604,605,609,614,615,618,619,620,624,635,638,639,640,641,642,643,656,657,661,665,667,669,672,673,678,679,680,681,684,685,689,690,692,693,696,697,698,699,703,704,705,708,709,710,711 +0396_00052 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10,11,12,15,19,20,34,179,180,186,187,256,258,284,285,286,287,294,300,302,309,333,334,345,350,352,353,354,356,357,369,371,372,385,394,396,413,415,417,421,431,435,440,442,444,447,452,458,466,471,491,508,515,517,521,525,553,557,565,571,579,583,585,587,596,600,604,609,619,635,641,644,659,661,665,669,678,679,680,689,697,698,709,710,711 +0396_00083 10,11,12,13,15,19,20,179,180,186,187,256,258,284,285,286,287,300,309,333,334,339,340,341,342,345,346,347,352,353,356,357,366,367,371,372,375,382,383,385,386,391,393,394,406,407,417,431,435,442,447,471,477,491,499,517,521,525,529,541,542,543,549,553,557,565,566,567,568,571,572,574,575,579,583,585,590,595,596,600,604,605,607,609,614,615,619,620,621,627,633,635,638,639,641,642,644,652,656,657,660,661,663,664,665,667,669,678,679,680,681,689,690,697,699,700,709,710,711,713,736,756,757,799,819,820 +0396_00084 10,11,12,15,16,19,20,284,285,286,287,333,339,341,345,346,352,353,366,375,391,392,417,421,435,440,442,444,447,452,465,517,525,536,537,541,554,570,580,593,600,603,612,614,646,647,657,672,673 +0396_00085 10,11,12,15,19,20,179,180,256,284,285,286,287,300,309,333,334,339,340,341,342,345,346,347,352,353,356,357,366,367,371,372,375,382,383,385,391,393,394,406,407,417,431,435,442,447,471,477,491,499,517,521,525,529,541,542,543,549,553,557,565,566,567,568,571,572,574,575,579,583,585,590,595,596,600,604,605,607,609,614,615,619,620,621,627,633,635,638,639,641,642,644,652,656,657,660,661,663,664,665,667,669,678,679,680,681,689,690,697,699,709,710,711,757,820 +0396_00086 10,11,12,15,19,20,34,179,180,186,187,256,258,284,285,286,287,294,300,333,334,345,350,352,353,354,356,357,369,371,372,385,394,413,415,417,421,431,435,440,442,444,447,452,458,466,471,491,508,517,521,525,553,557,565,571,579,583,585,587,596,600,604,609,619,635,641,644,659,661,665,669,678,679,680,689,697,698,709,710,711 +0396_00087 10,11,12,13,15,16,19,179,180,181,182,186,187,193,256,258,284,285,286,287,333,334,339,341,345,346,352,353,356,357,366,371,372,375,377,378,385,391,392,417,421,431,435,438,440,442,444,447,450,452,465,471,491,496,503,517,521,525,536,541,546,547,550,553,557,565,571,579,583,585,586,593,594,596,600,601,604,608,609,614,619,629,634,635,641,646,647,657,658,661,665,666,669,678,679,680,684,689,697,709,710,711 +0396_00088 10,11,12,13,15,16,17,19,20,34,179,180,181,182,186,256,257,258,284,285,286,287,294,300,306,333,334,339,341,345,346,352,354,356,357,359,366,371,372,373,374,375,376,377,378,384,385,388,391,393,394,397,404,415,417,419,421,431,435,436,438,442,443,446,447,448,450,452,454,458,460,465,466,471,473,483,484,491,492,496,503,507,517,521,522,524,525,529,531,532,533,534,539,540,541,546,547,550,553,556,557,561,565,571,578,579,583,585,586,593,594,596,600,601,602,604,608,609,614,619,622,629,634,635,641,644,646,647,655,657,658,661,665,666,669,678,679,680,684,689,709,710,711,738,801 +0396_00089 10,11,12,13,15,19,20,116,117,179,180,256,284,285,286,287,300,309,333,334,336,339,340,341,342,345,346,347,352,353,356,357,366,367,371,372,375,382,383,385,391,393,394,406,407,417,431,435,442,447,471,477,491,499,517,521,525,529,541,542,543,549,553,557,565,566,567,568,571,572,574,575,579,583,585,590,595,596,600,604,605,607,609,614,615,619,620,621,627,633,635,638,639,641,642,644,652,656,657,660,661,663,664,665,667,669,678,679,680,681,689,690,697,699,709,710,711,715,778 +0396_00090 10,11,12,13,19,20,21,144,145,179,180,183,186,187,193,284,285,287,309,333,334,335,336,338,342,345,347,353,367,375,407,417,421,431,433,435,442,444,447,463,491,517,525,536,538,554,557,572,580,583,600,618,638,640,641,661,672,673,679,680,681,685,687,689,690,693,695,697,698,699,700,705,707,709,710,711,712,713,777,798,819,840,841,861,862 +0396_00091 10,11,12,13,19,20,21,144,145,179,180,183,186,187,193,284,285,287,309,333,334,335,336,338,340,342,345,347,353,367,375,407,417,421,431,433,435,442,444,447,463,491,517,525,536,538,554,557,572,580,583,600,618,638,640,641,661,672,673,679,680,681,682,685,689,690,693,694,697,698,699,700,705,706,709,710,711,712,713,777,778,798,799,819,820,840,841,861,862 +0396_00092 10,11,12,13,19,20,21,144,145,179,180,183,186,187,193,284,285,287,309,333,334,335,336,338,340,342,345,347,353,367,375,407,417,421,431,433,435,442,444,447,463,491,525,536,538,554,557,572,580,583,600,618,638,640,641,661,672,679,680,681,682,685,689,690,693,694,697,698,699,700,705,706,709,710,711,712,713,777,778,798,799,819,820,840,841,861,862 +0396_00093 10,11,12,13,19,20,21,144,145,179,180,183,186,187,193,284,285,287,309,333,334,335,336,338,342,345,347,353,367,375,407,417,421,431,433,435,442,444,447,463,491,525,536,538,554,557,572,580,583,600,618,638,640,641,661,672,679,680,681,685,687,689,690,693,695,697,698,699,700,705,707,709,710,711,712,713,777,798,819,840,841,861,862 +0396_00094 10,11,12,13,15,16,19,144,146,147,179,180,186,187,256,257,258,260,284,285,286,287,301,333,334,336,339,341,345,346,352,353,356,357,358,359,366,371,372,375,377,378,382,385,388,391,392,397,417,419,421,423,431,432,435,438,440,442,443,444,447,450,452,454,465,468,471,478,483,491,494,496,497,503,516,517,519,521,522,524,525,531,536,539,540,541,546,547,550,553,554,556,557,565,570,571,578,579,580,581,583,585,586,593,594,596,600,601,602,604,608,609,612,614,617,619,622,624,625,629,634,635,641,645,646,657,658,661,665,666,669,672,674,678,679,680,684,686,689,697,709,710,711,713 +0396_00095 10,11,12,13,15,19,20,21,116,117,144,150,179,180,181,182,183,186,187,193,194,200,207,256,284,285,286,287,309,333,334,335,336,338,339,340,341,342,345,346,347,352,353,356,357,366,367,371,372,375,382,383,385,391,392,406,407,417,431,435,442,447,471,477,491,499,517,521,525,541,542,543,545,549,553,557,565,566,568,571,574,575,579,583,585,590,591,593,595,596,600,604,605,607,608,609,614,615,618,619,620,621,627,631,632,633,635,638,640,641,642,652,656,657,661,663,664,665,667,668,669,678,679,680,681,682,683,684,689,690,691,692,697,698,699,700,701,702,703,704,709,710,711,712,713,715,736,756,757,762,777,778,780,798,799,801,819,820,822,825 +0396_00096 10,11,12,13,19,20,179,180,182,183,186,187,193,200,284,285,287,333,334,335,336,338,342,345,353,375,381,406,417,421,431,433,435,441,442,444,447,453,491,517,525,536,554,557,580,583,600,615,638,641,661,672,673,679,680,681,685,689,690,693,694,697,698,699,700,705,706,709,710,711,712,713,777,778,798,799,819,820 +0396_00097 10,11,12,13,15,19,20,21,34,144,147,179,180,181,182,186,187,193,194,200,256,257,258,260,262,284,285,286,287,294,309,333,334,342,345,346,347,352,353,354,356,357,366,367,371,372,382,383,384,385,386,391,392,406,407,413,417,421,422,431,433,435,442,444,447,471,472,477,481,491,494,499,501,508,514,517,521,525,532,533,536,541,542,543,549,553,554,557,565,566,567,571,574,575,579,580,583,585,587,590,591,593,595,596,598,600,604,605,607,609,614,615,616,618,619,620,621,624,627,633,635,638,641,642,652,656,657,659,660,661,665,667,668,669,672,673,678,679,680,681,684,685,689,690,693,694,697,698,699,700,705,706,709,710,711,713,715,742,758,778,805,821 +0396_00098 10,11,12,19,20,34,179,180,186,187,256,258,284,285,287,294,309,333,334,345,350,353,354,356,357,369,371,372,381,385,407,413,415,417,421,431,435,441,442,444,447,453,458,466,471,491,508,517,521,525,553,557,565,571,579,583,585,587,596,600,604,609,619,635,641,659,661,665,669,678,679,680,689,697,698,709,710,711 +0396_00099 10,11,12,13,15,16,19,20,144,145,146,147,151,179,180,183,186,187,193,256,257,284,285,286,287,300,301,309,333,334,335,336,338,341,342,345,352,353,356,357,358,359,375,377,382,385,388,394,395,399,400,407,417,419,421,423,431,432,438,440,442,443,444,450,452,465,468,478,491,494,511,516,519,523,524,525,528,531,536,539,540,546,550,554,556,557,571,580,581,583,593,594,596,601,602,609,617,618,622,624,625,634,635,638,641,644,645,661,666,669,672,674,679,680,681,684,685,689,690,693,697,698,699,700,705,709,710,711,712,713,777,780,798,801,819,822,840,841,861,862 +0396_00100 10,11,12,13,15,16,19,20,144,145,146,147,151,179,180,183,186,187,193,256,257,284,285,286,287,300,301,309,333,334,335,336,338,340,341,342,345,346,347,352,353,356,357,358,359,366,367,371,373,374,375,377,385,388,394,395,399,400,407,417,419,423,431,432,436,438,442,443,446,447,448,450,462,465,468,478,491,497,516,523,524,525,528,531,539,540,546,549,550,556,557,567,571,572,574,575,577,583,593,594,596,600,601,602,609,617,618,620,622,634,635,638,641,642,644,645,656,661,666,668,669,679,680,681,683,684,689,690,697,698,699,700,709,710,711,712,713,777,780,798,799,801,819,820,822,827,840,841,861,862 +0396_00101 10,11,12,13,19,20,21,116,119,144,145,147,151,179,180,183,186,187,193,284,285,287,333,334,335,336,338,340,342,345,347,353,367,375,381,406,417,421,431,433,435,441,442,444,447,453,491,525,536,554,557,580,583,600,615,638,641,642,661,672,679,680,681,682,685,687,689,690,691,693,694,697,698,699,700,701,702,705,706,709,710,711,712,713,777,778,798,799,819,820,840,841,861,862 +0396_00102 10,11,12,13,19,20,21,144,145,179,180,183,186,187,193,284,285,287,309,333,334,335,336,338,340,342,345,347,353,367,375,407,417,421,431,433,435,442,444,447,463,491,517,525,536,538,554,557,572,580,583,600,618,638,640,641,661,672,673,679,680,681,682,685,689,690,693,694,697,698,699,700,705,706,709,710,711,712,713,777,778,798,799,819,820,840,841,861,862 +0396_00103 10,11,12,13,15,16,19,20,21,144,146,147,179,180,186,187,193,194,256,257,258,260,262,284,285,286,287,300,309,333,334,340,341,342,345,346,347,352,353,356,357,358,359,366,367,371,372,375,377,378,382,383,385,386,387,388,391,393,394,397,400,401,404,406,407,417,419,431,432,435,438,442,443,447,450,454,465,471,473,477,483,491,496,499,503,507,517,521,524,525,528,529,531,539,540,541,542,543,545,546,547,549,550,553,556,557,565,566,567,568,571,572,574,575,577,578,579,583,585,586,590,593,595,596,600,601,604,605,607,608,609,614,615,616,619,620,621,627,629,631,633,634,635,638,639,641,642,644,652,653,656,657,658,660,661,663,664,665,666,667,669,678,679,680,681,683,684,689,690,692,697,698,699,703,704,709,710,711,713,743,757,759,762,806,820,822,825 +0396_00104 10,11,12,13,15,16,17,144,146,147,179,180,256,257,258,284,285,286,301,333,334,335,345,346,352,356,357,366,371,372,374,375,376,380,385,390,391,397,404,417,419,420,423,430,431,435,442,447,448,451,454,465,468,471,485,487,488,491,492,497,505,516,518,520,521,522,525,541,550,553,557,561,565,569,571,573,579,583,585,593,596,597,600,604,608,609,614,619,629,634,635,637,641,655,661,665,669,677,678,679,680,684,689,697,698,709,710,711,712,713,735,798 +0396_00105 10,11,12,13,15,16,19,20,144,146,147,179,180,186,187,256,257,258,260,284,285,286,287,300,333,334,337,340,341,342,345,346,347,352,353,356,357,358,359,366,367,371,372,375,377,378,381,382,383,385,386,387,388,391,393,394,397,400,401,404,406,417,419,421,431,432,435,438,441,442,443,444,447,450,453,454,465,471,473,477,483,491,494,496,499,503,507,517,521,524,525,528,529,531,536,539,540,541,542,543,546,547,549,550,553,554,556,557,565,566,567,568,571,574,575,577,578,579,580,583,585,586,590,593,595,596,598,600,601,604,605,607,608,609,614,615,616,619,620,621,624,627,629,633,634,635,638,639,641,642,644,652,653,656,657,658,660,661,663,665,666,667,669,672,673,678,679,680,681,683,684,685,689,690,692,693,697,699,703,704,705,709,710,711,743,757,759,806,820,822 +0396_00106 10,11,12,13,15,16,19,20,144,146,147,179,180,181,182,186,187,193,256,258,284,285,286,287,333,334,335,336,345,346,347,352,353,356,357,366,367,371,372,375,385,391,392,406,417,421,431,435,440,442,444,447,452,471,491,517,521,525,536,541,553,557,565,567,571,579,580,583,585,593,596,598,600,604,608,609,614,615,616,619,635,641,646,647,657,660,661,665,669,678,679,680,684,685,686,689,693,697,698,705,709,710,711,712,713 +0396_00107 10,11,12,13,19,20,21,144,145,147,151,179,180,183,186,187,193,284,285,287,309,333,334,335,336,338,340,342,345,347,353,367,375,381,406,407,417,421,431,433,435,442,444,447,463,491,517,525,536,538,554,557,564,568,572,580,582,583,600,606,611,615,618,638,640,641,643,661,662,663,672,673,679,680,681,682,685,689,690,691,693,694,697,698,699,700,701,702,705,706,709,710,711,712,713,777,778,798,799,819,820,840,841,861,862,867 +0396_00108 10,11,12,13,15,19,179,180,186,187,256,258,284,285,286,287,333,334,335,339,341,342,345,346,352,353,356,357,366,371,372,375,385,391,392,417,421,431,433,435,442,444,447,471,491,517,521,525,536,541,553,557,565,571,579,580,583,585,593,596,598,600,604,609,614,619,635,641,661,665,669,678,679,680,684,685,686,689,693,697,698,705,709,710,711,712,713 +0396_00109 10,11,12,13,19,20,144,145,179,183,186,190,193,197,284,285,287,309,333,334,335,336,338,342,345,353,375,407,417,421,431,433,435,442,444,447,491,517,525,536,554,557,565,580,583,600,618,638,641,642,661,665,672,679,680,681,685,689,690,693,697,698,699,700,705,709,710,711,712,713,840,841,861,862 +0396_00110 10,11,12,13,15,19,20,21,179,180,186,187,256,258,284,285,286,287,300,309,333,334,340,342,345,346,347,352,353,356,357,366,367,371,372,382,383,385,391,393,394,406,407,417,431,435,442,447,471,491,499,517,521,525,529,541,542,543,549,553,557,565,567,571,572,574,575,576,579,583,585,591,593,596,600,604,607,608,609,614,615,618,619,620,635,638,640,641,642,644,652,656,657,660,661,665,668,669,678,679,680,681,684,689,690,691,697,698,699,700,702,709,710,711,715,735,757,778,798,820 +0396_00111 10,11,12,13,15,19,20,179,180,181,182,186,187,193,256,258,284,285,286,287,333,334,336,339,340,341,342,345,346,347,352,353,356,357,366,367,371,372,375,381,385,391,392,406,417,421,431,435,441,442,444,447,453,471,491,517,521,525,536,541,549,553,557,565,567,571,574,575,579,580,583,585,593,595,596,598,600,604,605,608,609,614,615,616,619,620,635,638,641,642,656,657,660,661,665,667,669,678,679,680,681,684,685,689,690,693,697,698,699,705,709,710,711,713 +0396_00112 10,11,12,13,15,19,20,21,144,145,149,150,151,179,180,183,186,187,193,284,285,286,287,309,333,334,335,336,337,340,341,342,345,347,352,353,367,375,381,391,406,407,417,419,421,431,433,435,441,442,443,444,447,453,454,463,491,517,525,536,537,538,540,554,557,567,572,580,582,583,593,600,606,615,616,618,638,639,641,643,661,672,673,679,680,681,682,683,684,685,689,690,691,692,693,694,697,698,699,700,701,702,704,705,706,709,710,711,712,713,777,778,798,799,819,820,840,841,843,861,862,864,869 +0396_00113 10,11,12,13,15,16,17,19,20,144,146,147,179,180,186,187,256,257,258,260,284,285,286,287,300,301,302,333,334,339,341,345,346,352,353,356,357,359,366,371,372,373,374,375,376,377,378,382,385,388,391,393,394,397,417,419,421,423,424,431,435,436,438,440,442,443,444,446,447,448,450,451,452,454,462,465,471,478,488,491,492,495,496,497,498,500,503,516,517,520,521,522,525,537,541,543,544,546,547,548,550,553,557,560,565,567,570,571,579,583,585,586,593,596,597,600,601,603,604,608,609,612,614,619,629,634,635,641,644,657,658,660,661,665,666,669,678,679,680,684,689,697,709,710,711 +0396_00114 10,11,12,13,19,20,21,144,145,147,151,179,180,183,186,187,193,284,285,287,309,333,334,335,336,338,340,342,345,347,348,353,367,368,375,381,406,407,417,421,431,433,435,442,444,447,463,491,517,525,536,538,554,557,564,568,572,580,582,583,600,606,611,615,618,638,640,641,643,661,662,663,672,673,679,680,681,682,685,689,690,691,693,694,697,698,699,700,701,702,705,706,709,710,711,712,713,777,778,798,799,819,820,840,841,861,862,867 +0396_00115 10,11,12,13,19,20,144,145,179,183,186,190,193,197,284,285,287,309,333,334,335,336,338,342,345,353,375,407,417,418,421,428,429,431,433,435,442,444,447,461,491,517,525,536,554,557,565,580,583,600,618,638,641,642,661,665,672,679,680,681,685,689,690,693,697,698,699,700,705,709,710,711,712,713,840,841,861,862 +0396_00116 10,11,12,13,15,16,19,20,21,34,179,180,186,187,256,258,284,285,286,287,294,300,306,309,333,334,341,342,345,346,352,353,354,356,357,366,371,372,375,377,378,381,382,383,384,385,391,393,394,406,407,415,417,421,431,435,438,441,442,444,447,450,453,458,460,465,466,471,477,484,491,494,496,499,503,517,521,525,529,532,533,535,536,541,542,543,544,546,547,549,550,553,554,557,565,566,567,571,574,575,579,580,583,585,586,590,593,595,596,598,600,601,604,605,607,608,609,614,615,616,618,619,620,621,624,627,629,630,633,634,635,638,641,642,644,652,656,657,658,660,661,665,666,667,668,669,672,673,678,679,680,681,683,684,685,686,689,690,691,693,694,699,701,702,705,706,709,710,711,715,737,738,747,763,764,778,800,801,810,826,827 +0396_00117 10,11,12,13,19,20,144,145,179,180,183,186,190,193,284,285,287,309,333,334,335,336,338,342,345,353,375,407,417,418,421,428,429,431,433,442,444,461,491,525,536,557,580,583,618,638,641,661,679,680,681,685,689,690,693,697,698,699,700,705,709,710,711,712,713,777,798,819,840,841,861,862 +0396_00118 10,11,12,15,19,20,21,34,179,180,256,284,285,286,287,294,306,309,333,334,345,346,352,353,354,356,357,366,371,372,375,381,384,385,391,407,415,417,421,431,435,441,442,444,447,453,458,460,466,471,484,491,494,517,521,525,532,533,536,541,549,553,554,557,565,571,574,575,579,580,583,585,596,598,600,604,609,614,618,619,620,624,635,638,641,642,656,657,661,665,668,669,672,673,678,679,680,681,685,689,690,693,699,705,709,710,711,716,779 +0396_00119 10,11,12,13,15,19,20,21,179,180,186,187,256,258,284,285,286,287,300,309,333,334,338,341,342,345,352,353,356,357,371,372,375,377,378,381,382,383,385,391,393,394,406,407,417,421,431,435,438,440,441,442,444,447,450,452,453,463,465,471,477,491,496,499,503,517,521,525,536,538,542,543,546,547,549,550,553,557,565,566,568,571,574,575,579,580,583,585,586,590,593,595,596,598,600,601,604,605,606,607,608,609,614,615,618,619,620,621,627,629,633,634,635,638,641,642,644,646,652,656,657,658,661,663,664,665,666,667,669,678,679,680,681,684,685,689,690,693,697,698,705,709,710,711,715,735,738,778,798,801 +0396_00120 10,11,12,13,19,20,144,145,147,151,179,180,183,186,190,193,284,285,287,333,334,335,336,338,342,345,353,375,381,406,417,421,431,433,435,441,442,444,447,453,491,517,525,536,554,557,565,580,583,600,615,638,641,661,665,672,679,680,681,685,687,689,690,693,697,698,699,700,705,709,710,711,712,713,777,798,819,840,841,861,862 +0396_00121 10,11,12,13,15,19,179,180,186,187,193,194,256,258,260,284,285,286,287,333,334,342,345,346,347,352,353,356,357,366,367,371,372,375,382,383,385,391,392,406,417,431,435,442,447,471,477,491,499,517,521,525,541,542,543,549,553,557,565,566,567,571,574,575,579,583,585,590,595,596,600,604,605,607,609,615,616,619,620,621,627,633,635,638,641,642,652,656,660,661,665,667,669,678,679,680,681,689,690,697,698,699,709,710,711,715,778 +0396_00122 10,11,12,13,19,20,144,145,179,183,186,190,193,197,284,285,287,309,333,334,335,336,338,342,345,353,375,407,417,421,431,433,435,442,444,447,491,517,525,536,554,557,565,580,583,600,618,638,641,642,661,665,672,679,680,681,685,689,690,693,697,698,699,700,705,709,710,711,712,713,840,841,861,862 +0396_00123 10,11,12,13,15,16,179,180,186,187,256,258,284,285,286,300,333,334,339,341,345,346,352,356,357,366,371,372,375,385,391,393,394,417,420,430,431,435,442,447,465,471,491,517,521,525,529,541,550,553,557,565,569,571,579,583,585,593,596,600,604,608,609,614,619,629,634,635,641,644,657,661,665,669,677,678,679,680,684,689,697,709,710,711 +0396_00124 10,11,12,13,15,19,20,144,145,146,147,151,179,180,183,186,187,193,256,257,284,285,286,287,302,309,333,334,335,336,338,342,345,346,352,353,356,357,359,366,371,373,374,375,377,382,385,388,396,407,417,418,419,421,424,428,429,431,433,435,436,442,443,444,446,447,448,450,455,461,465,471,491,494,499,515,521,524,525,531,536,539,542,546,549,550,554,556,557,559,565,571,574,580,581,583,585,593,596,600,601,607,609,618,620,625,634,635,638,639,641,653,661,665,666,669,672,673,674,678,679,680,681,684,685,689,690,693,697,698,699,700,705,709,710,711,712,713,777,798,819,840,841,861,862 diff --git a/processed_data/0396/0396_gradient.tsv b/processed_data/0396/0396_gradient.tsv new file mode 100644 index 000000000..e40ecef1a --- /dev/null +++ b/processed_data/0396/0396_gradient.tsv @@ -0,0 +1,6 @@ +t [min] flow rate [ml/min] A [%] B [%] +0.5 0.3 95 5 +3.5 0.3 80 20 +5.5 0.3 75 25 +7 0.3 43 57 +8 0.3 10 90 diff --git a/processed_data/0396/0396_info.tsv b/processed_data/0396/0396_info.tsv new file mode 100644 index 000000000..cea59cbcc --- /dev/null +++ b/processed_data/0396/0396_info.tsv @@ -0,0 +1,2 @@ +id url source comment authors name missing information mail +0396 10.1016/j.chroma.2013.03.006 Submitted by Fangyuan Sun Alessandro Musenga, David A. Cowan ROASMI_55 diff --git a/processed_data/0396/0396_metadata.tsv b/processed_data/0396/0396_metadata.tsv new file mode 100644 index 000000000..fb501f853 --- /dev/null +++ b/processed_data/0396/0396_metadata.tsv @@ -0,0 +1,2 @@ +id column.name column.usp.code column.length column.id column.particle.size column.temperature column.flowrate column.t0 eluent.A.h2o eluent.A.meoh eluent.A.acn eluent.A.iproh eluent.A.acetone eluent.A.hex eluent.A.chcl3 eluent.A.ch2cl2 eluent.A.hept eluent.A.formic eluent.A.formic.unit eluent.A.acetic eluent.A.acetic.unit eluent.A.trifluoroacetic eluent.A.trifluoroacetic.unit eluent.A.phosphor eluent.A.phosphor.unit eluent.A.nh4ac eluent.A.nh4ac.unit eluent.A.nh4form eluent.A.nh4form.unit eluent.A.nh4carb eluent.A.nh4carb.unit eluent.A.nh4bicarb eluent.A.nh4bicarb.unit eluent.A.nh4f eluent.A.nh4f.unit eluent.A.nh4oh eluent.A.nh4oh.unit eluent.A.trieth eluent.A.trieth.unit eluent.A.triprop eluent.A.triprop.unit eluent.A.tribut eluent.A.tribut.unit eluent.A.nndimethylhex eluent.A.nndimethylhex.unit eluent.A.medronic eluent.A.medronic.unit eluent.A.pH eluent.B.h2o eluent.B.meoh eluent.B.acn eluent.B.iproh eluent.B.acetone eluent.B.hex eluent.B.chcl3 eluent.B.ch2cl2 eluent.B.hept eluent.B.formic eluent.B.formic.unit eluent.B.acetic eluent.B.acetic.unit eluent.B.trifluoroacetic eluent.B.trifluoroacetic.unit eluent.B.phosphor eluent.B.phosphor.unit eluent.B.nh4ac eluent.B.nh4ac.unit eluent.B.nh4form eluent.B.nh4form.unit eluent.B.nh4carb eluent.B.nh4carb.unit eluent.B.nh4bicarb eluent.B.nh4bicarb.unit eluent.B.nh4f eluent.B.nh4f.unit eluent.B.nh4oh eluent.B.nh4oh.unit eluent.B.trieth eluent.B.trieth.unit eluent.B.triprop eluent.B.triprop.unit eluent.B.tribut eluent.B.tribut.unit eluent.B.nndimethylhex eluent.B.nndimethylhex.unit eluent.B.medronic eluent.B.medronic.unit eluent.B.pH eluent.C.h2o eluent.C.meoh eluent.C.acn eluent.C.iproh eluent.C.acetone eluent.C.hex eluent.C.chcl3 eluent.C.ch2cl2 eluent.C.hept eluent.C.formic eluent.C.formic.unit eluent.C.acetic eluent.C.acetic.unit eluent.C.trifluoroacetic eluent.C.trifluoroacetic.unit eluent.C.phosphor eluent.C.phosphor.unit eluent.C.nh4ac eluent.C.nh4ac.unit eluent.C.nh4form eluent.C.nh4form.unit eluent.C.nh4carb eluent.C.nh4carb.unit eluent.C.nh4bicarb eluent.C.nh4bicarb.unit eluent.C.nh4f eluent.C.nh4f.unit eluent.C.nh4oh eluent.C.nh4oh.unit eluent.C.trieth eluent.C.trieth.unit eluent.C.triprop eluent.C.triprop.unit eluent.C.tribut eluent.C.tribut.unit eluent.C.nndimethylhex eluent.C.nndimethylhex.unit eluent.C.medronic eluent.C.medronic.unit eluent.C.pH eluent.D.h2o eluent.D.meoh eluent.D.acn eluent.D.iproh eluent.D.acetone eluent.D.hex eluent.D.chcl3 eluent.D.ch2cl2 eluent.D.hept eluent.D.formic eluent.D.formic.unit eluent.D.acetic eluent.D.acetic.unit eluent.D.trifluoroacetic eluent.D.trifluoroacetic.unit eluent.D.phosphor eluent.D.phosphor.unit eluent.D.nh4ac eluent.D.nh4ac.unit eluent.D.nh4form eluent.D.nh4form.unit eluent.D.nh4carb eluent.D.nh4carb.unit eluent.D.nh4bicarb eluent.D.nh4bicarb.unit eluent.D.nh4f eluent.D.nh4f.unit eluent.D.nh4oh eluent.D.nh4oh.unit eluent.D.trieth eluent.D.trieth.unit eluent.D.triprop eluent.D.triprop.unit eluent.D.tribut eluent.D.tribut.unit eluent.D.nndimethylhex eluent.D.nndimethylhex.unit eluent.D.medronic eluent.D.medronic.unit eluent.D.pH gradient.start.A gradient.start.B gradient.start.C gradient.start.D gradient.end.A gradient.end.B gradient.end.C gradient.end.D +0396 Waters ACQUITY UPLC BEH C18 L1 50 2.1 1.7 30 0.3 0.3675 100 0 0 0 0 0 0 0 0 0.3 % 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 100 0 0 0 0 0 0 0 % 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 95 5 0 0 10 90 0 0 diff --git a/processed_data/0396/0396_report_canonical.pdf b/processed_data/0396/0396_report_canonical.pdf new file mode 100644 index 000000000..bd4df6510 Binary files /dev/null and b/processed_data/0396/0396_report_canonical.pdf differ diff --git a/processed_data/0396/0396_report_isomeric.pdf b/processed_data/0396/0396_report_isomeric.pdf new file mode 100644 index 000000000..6c3785189 Binary files /dev/null and b/processed_data/0396/0396_report_isomeric.pdf differ diff --git a/processed_data/0396/0396_rtdata_canonical_success.tsv b/processed_data/0396/0396_rtdata_canonical_success.tsv new file mode 100644 index 000000000..9f1fd7796 --- /dev/null +++ b/processed_data/0396/0396_rtdata_canonical_success.tsv @@ -0,0 +1,125 @@ +id name formula rt smiles.std inchi.std inchikey.std classyfire.kingdom classyfire.superclass classyfire.class classyfire.subclass classyfire.level5 classyfire.level6 comment +0396_00001 C9H14N4O5 0.58 C1=NC(=C(N1C2C(C(C(O2)CO)O)O)N)C(=O)N InChI=1S/C9H14N4O5/c10-7-4(8(11)17)12-2-13(7)9-6(16)5(15)3(1-14)18-9/h2-3,5-6,9,14-16H,1,10H2,(H2,11,17) RTRQQBHATOEIAF-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Nucleosides, nucleotides, and analogues (CHEMONTID:0000289) Imidazole ribonucleosides and ribonucleotides (CHEMONTID:0001997) 1-ribosyl-imidazolecarboxamides (CHEMONTID:0001420) NA (NA) NA (NA) +0396_00002 C10H15NO2 0.65 CC(C(C1=CC=C(C=C1)O)O)NC InChI=1S/C10H15NO2/c1-7(11-2)10(13)8-3-5-9(12)6-4-8/h3-7,10-13H,1-2H3 OXFGTKPPFSCSMA-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Phenylpropanes (CHEMONTID:0002811) NA (NA) NA (NA) +0396_00003 C11H16N2 0.67 C1CN(CCN1)CC2=CC=CC=C2 InChI=1S/C11H16N2/c1-2-4-11(5-3-1)10-13-8-6-12-7-9-13/h1-5,12H,6-10H2 IQXXEPZFOOTTBA-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Phenylmethylamines (CHEMONTID:0000185) NA (NA) NA (NA) +0396_00004 C10H15NO2 0.92 CCNCC(C1=CC(=CC=C1)O)O InChI=1S/C10H15NO2/c1-2-11-7-10(13)8-4-3-5-9(12)6-8/h3-6,10-13H,2,7H2,1H3 SQVIAVUSQAWMKL-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Phenols (CHEMONTID:0000134) 1-hydroxy-4-unsubstituted benzenoids (CHEMONTID:0004647) NA (NA) NA (NA) +0396_00005 C17H19NO3 1.1 CN1CCC23C4C1CC5=C2C(=C(C=C5)O)OC3C(C=C4)O InChI=1S/C17H19NO3/c1-18-7-6-17-10-3-5-13(20)16(17)21-15-12(19)4-2-9(14(15)17)8-11(10)18/h2-5,10-11,13,16,19-20H,6-8H2,1H3 BQJCRHHNABKAKU-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Alkaloids and derivatives (CHEMONTID:0000279) Morphinans (CHEMONTID:0000058) NA (NA) NA (NA) NA (NA) +0396_00006 C9H13NO 1.17 CC(CC1=CC=C(C=C1)O)N InChI=1S/C9H13NO/c1-7(10)6-8-2-4-9(11)5-3-8/h2-5,7,11H,6,10H2,1H3 GIKNHHRFLCDOEU-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Phenethylamines (CHEMONTID:0000186) Amphetamines and derivatives (CHEMONTID:0000188) NA (NA) +0396_00007 C17H19NO4 1.21 CN1CCC23C4C(=O)CCC2(C1CC5=C3C(=C(C=C5)O)O4)O InChI=1S/C17H19NO4/c1-18-7-6-16-13-9-2-3-10(19)14(13)22-15(16)11(20)4-5-17(16,21)12(18)8-9/h2-3,12,15,19,21H,4-8H2,1H3 UQCNKQCJZOAFTQ-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Phenanthrenes and derivatives (CHEMONTID:0000025) NA (NA) NA (NA) NA (NA) +0396_00008 C10H15NO 1.24 CC(CC1=CC=C(C=C1)O)NC InChI=1S/C10H15NO/c1-8(11-2)7-9-3-5-10(12)6-4-9/h3-6,8,11-12H,7H2,1-2H3 SBUQZKJEOOQSBV-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Phenethylamines (CHEMONTID:0000186) Amphetamines and derivatives (CHEMONTID:0000188) NA (NA) +0396_00009 C8H19NO 1.29 CC(CCCC(C)(C)O)N InChI=1S/C8H19NO/c1-7(9)5-4-6-8(2,3)10/h7,10H,4-6,9H2,1-3H3 LREQLEBVOXIEOM-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Alcohols and polyols (CHEMONTID:0000129) Tertiary alcohols (CHEMONTID:0001670) NA (NA) +0396_00010 C14H19N3O2 1.43 CC(C)NC1CCN2C3=C(C1O)C=CC=C3NC2=O InChI=1S/C14H19N3O2/c1-8(2)15-11-6-7-17-12-9(13(11)18)4-3-5-10(12)16-14(17)19/h3-5,8,11,13,15,18H,6-7H2,1-2H3,(H,16,19) ZSTCZWJCLIRCOJ-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Benzazepines (CHEMONTID:0000293) NA (NA) NA (NA) NA (NA) +0396_00011 C12H19NO3 1.44 CC(C)(C)NCC(C1=CC(=CC(=C1)O)O)O InChI=1S/C12H19NO3/c1-12(2,3)13-7-11(16)8-4-9(14)6-10(15)5-8/h4-6,11,13-16H,7H2,1-3H3 XWTYSIMOBUGWOL-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Phenols (CHEMONTID:0000134) Benzenediols (CHEMONTID:0001286) Resorcinols (CHEMONTID:0000137) NA (NA) +0396_00012 C13H21NO3 1.45 CC(C)(C)NCC(C1=CC(=C(C=C1)O)CO)O InChI=1S/C13H21NO3/c1-13(2,3)14-7-12(17)9-4-5-11(16)10(6-9)8-15/h4-6,12,14-17H,7-8H2,1-3H3 NDAUXUAQIAJITI-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Benzyl alcohols (CHEMONTID:0000033) NA (NA) NA (NA) +0396_00013 C17H19NO3 1.48 CN1CCC23C4C1CC5=C2C(=C(C=C5)O)OC3C(=O)CC4 InChI=1S/C17H19NO3/c1-18-7-6-17-10-3-5-13(20)16(17)21-15-12(19)4-2-9(14(15)17)8-11(10)18/h2,4,10-11,16,19H,3,5-8H2,1H3 WVLOADHCBXTIJK-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Alkaloids and derivatives (CHEMONTID:0000279) Morphinans (CHEMONTID:0000058) NA (NA) NA (NA) NA (NA) +0396_00014 C12H20N2O3S 1.58 CC(C)NCC(C1=CC=C(C=C1)NS(=O)(=O)C)O InChI=1S/C12H20N2O3S/c1-9(2)13-8-12(15)10-4-6-11(7-5-10)14-18(3,16)17/h4-7,9,12-15H,8H2,1-3H3 ZBMZVLHSJCTVON-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Sulfanilides (CHEMONTID:0000038) NA (NA) NA (NA) +0396_00015 C14H22N2O3 1.62 CC(C)NCC(COC1=CC=C(C=C1)CC(=O)N)O InChI=1S/C14H22N2O3/c1-10(2)16-8-12(17)9-19-13-5-3-11(4-6-13)7-14(15)18/h3-6,10,12,16-17H,7-9H2,1-2H3,(H2,15,18) METKIMKYRPQLGS-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Phenylacetamides (CHEMONTID:0002363) NA (NA) NA (NA) +0396_00016 C9H13NO 1.7 CC(C(C1=CC=CC=C1)O)N InChI=1S/C9H13NO/c1-7(10)9(11)8-5-3-2-4-6-8/h2-7,9,11H,10H2,1H3 DLNKOYKMWOXYQA-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Phenylpropanes (CHEMONTID:0002811) NA (NA) NA (NA) +0396_00017 C4H6N4O3S2 1.78 CC(=O)NC1=NN=C(S1)S(=O)(=O)N InChI=1S/C4H6N4O3S2/c1-2(9)6-3-7-8-4(12-3)13(5,10)11/h1H3,(H2,5,10,11)(H,6,7,9) BZKPWHYZMXOIDC-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Azoles (CHEMONTID:0000436) Thiadiazoles (CHEMONTID:0000093) Thiadiazole sulfonamides (CHEMONTID:0002326) NA (NA) +0396_00018 C9H9N3S 1.84 C1=CC=C(C=C1)C2=C(N=C(S2)N)N InChI=1S/C9H9N3S/c10-8-7(13-9(11)12-8)6-4-2-1-3-5-6/h1-5H,10H2,(H2,11,12) UPOYFZYFGWBUKL-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Azoles (CHEMONTID:0000436) Thiazoles (CHEMONTID:0000095) 2,4,5-trisubstituted thiazoles (CHEMONTID:0002637) NA (NA) +0396_00019 C10H15NO 2 CC(C(C1=CC=CC=C1)O)NC InChI=1S/C10H15NO/c1-8(11-2)10(12)9-6-4-3-5-7-9/h3-8,10-12H,1-2H3 KWGRBVOPPLSCSI-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Phenylpropanes (CHEMONTID:0002811) NA (NA) NA (NA) +0396_00020 C10H15NO 2 CC(C(C1=CC=CC=C1)O)NC InChI=1S/C10H15NO/c1-8(11-2)10(12)9-6-4-3-5-7-9/h3-8,10-12H,1-2H3 KWGRBVOPPLSCSI-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Phenylpropanes (CHEMONTID:0002811) NA (NA) NA (NA) +0396_00021 C10H14N2O 2.02 CCN(CC)C(=O)C1=CN=CC=C1 InChI=1S/C10H14N2O/c1-3-12(4-2)10(13)9-6-5-7-11-8-9/h5-8H,3-4H2,1-2H3 NCYVXEGFNDZQCU-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Pyridines and derivatives (CHEMONTID:0000089) Pyridinecarboxylic acids and derivatives (CHEMONTID:0001322) Pyridinecarboxamides (CHEMONTID:0001326) Nicotinamides (CHEMONTID:0002253) +0396_00022 C18H21NO3 2.15 CN1CCC23C4C1CC5=C2C(=C(C=C5)OC)OC3C(C=C4)O InChI=1S/C18H21NO3/c1-19-8-7-18-11-4-5-13(20)17(18)22-16-14(21-2)6-3-10(15(16)18)9-12(11)19/h3-6,11-13,17,20H,7-9H2,1-2H3 OROGSEYTTFOCAN-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Alkaloids and derivatives (CHEMONTID:0000279) Morphinans (CHEMONTID:0000058) NA (NA) NA (NA) NA (NA) +0396_00023 C13H16N2O2 2.2 CCC1(CCC(=O)NC1=O)C2=CC=C(C=C2)N InChI=1S/C13H16N2O2/c1-2-13(8-7-11(16)15-12(13)17)9-3-5-10(14)6-4-9/h3-6H,2,7-8,14H2,1H3,(H,15,16,17) ROBVIMPUHSLWNV-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Aniline and substituted anilines (CHEMONTID:0000284) NA (NA) NA (NA) +0396_00024 C11H17NO 2.2 CC(C(C1=CC=CC=C1)O)N(C)C InChI=1S/C11H17NO/c1-9(12(2)3)11(13)10-7-5-4-6-8-10/h4-9,11,13H,1-3H3 FMCGSUUBYTWNDP-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Phenylpropanes (CHEMONTID:0002811) NA (NA) NA (NA) +0396_00025 C17H21NO4 2.23 CC(CC1=CC=C(C=C1)O)NCC(C2=CC(=CC(=C2)O)O)O InChI=1S/C17H21NO4/c1-11(6-12-2-4-14(19)5-3-12)18-10-17(22)13-7-15(20)9-16(21)8-13/h2-5,7-9,11,17-22H,6,10H2,1H3 LSLYOANBFKQKPT-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Phenethylamines (CHEMONTID:0000186) Amphetamines and derivatives (CHEMONTID:0000188) NA (NA) +0396_00026 C9H13N 2.37 CC(CC1=CC=CC=C1)N InChI=1S/C9H13N/c1-8(10)7-9-5-3-2-4-6-9/h2-6,8H,7,10H2,1H3 KWTSXDURSIMDCE-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Phenethylamines (CHEMONTID:0000186) Amphetamines and derivatives (CHEMONTID:0000188) NA (NA) +0396_00027 C6H10N4 2.4 C1CCC2=NN=NN2CC1 InChI=1S/C6H10N4/c1-2-4-6-7-8-9-10(6)5-3-1/h1-5H2 CWRVKFFCRWGWCS-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Azepines (CHEMONTID:0000069) NA (NA) NA (NA) NA (NA) +0396_00028 C18H21NO4 2.47 CN1CCC23C4C(=O)CCC2(C1CC5=C3C(=C(C=C5)OC)O4)O InChI=1S/C18H21NO4/c1-19-8-7-17-14-10-3-4-12(22-2)15(14)23-16(17)11(20)5-6-18(17,21)13(19)9-10/h3-4,13,16,21H,5-9H2,1-2H3 BRUQQQPBMZOVGD-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Phenanthrenes and derivatives (CHEMONTID:0000025) NA (NA) NA (NA) NA (NA) +0396_00029 C10H13NO2 2.5 CC(CC1=CC2=C(C=C1)OCO2)N InChI=1S/C10H13NO2/c1-7(11)4-8-2-3-9-10(5-8)13-6-12-9/h2-3,5,7H,4,6,11H2,1H3 NGBBVGZWCFBOGO-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Benzodioxoles (CHEMONTID:0000296) NA (NA) NA (NA) NA (NA) +0396_00030 C11H15NO 2.51 CC1C(OCCN1)C2=CC=CC=C2 InChI=1S/C11H15NO/c1-9-11(13-8-7-12-9)10-5-3-2-4-6-10/h2-6,9,11-12H,7-8H2,1H3 OOBHFESNSZDWIU-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Oxazinanes (CHEMONTID:0000107) Morpholines (CHEMONTID:0000392) Phenylmorpholines (CHEMONTID:0000370) NA (NA) +0396_00031 C12H17NO 2.55 CC1C(OCCN1C)C2=CC=CC=C2 InChI=1S/C12H17NO/c1-10-12(14-9-8-13(10)2)11-6-4-3-5-7-11/h3-7,10,12H,8-9H2,1-2H3 MFOCDFTXLCYLKU-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Oxazinanes (CHEMONTID:0000107) Morpholines (CHEMONTID:0000392) Phenylmorpholines (CHEMONTID:0000370) NA (NA) +0396_00032 C10H15N 2.57 CC(CNC)C1=CC=CC=C1 InChI=1S/C10H15N/c1-9(8-11-2)10-6-4-3-5-7-10/h3-7,9,11H,8H2,1-2H3 AUFSOOYCQYDGES-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Phenylpropylamines (CHEMONTID:0000187) NA (NA) NA (NA) +0396_00033 C10H15N 2.59 CC(CC1=CC=CC=C1)NC InChI=1S/C10H15N/c1-9(11-2)8-10-6-4-3-5-7-10/h3-7,9,11H,8H2,1-2H3 MYWUZJCMWCOHBA-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Phenethylamines (CHEMONTID:0000186) Amphetamines and derivatives (CHEMONTID:0000188) NA (NA) +0396_00034 C16H24N2O3 2.65 CC(C)(C)NCC(COC1=CC=CC2=C1CCC(=O)N2)O InChI=1S/C16H24N2O3/c1-16(2,3)17-9-11(19)10-21-14-6-4-5-13-12(14)7-8-15(20)18-13/h4-6,11,17,19H,7-10H2,1-3H3,(H,18,20) LWAFSWPYPHEXKX-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Quinolines and derivatives (CHEMONTID:0001253) Hydroquinolines (CHEMONTID:0001715) NA (NA) NA (NA) +0396_00035 C9H8N2O2 2.7 C1=CC=C(C=C1)C2C(=O)NC(=N)O2 InChI=1S/C9H8N2O2/c10-9-11-8(12)7(13-9)6-4-2-1-3-5-6/h1-5,7H,(H2,10,11,12) NRNCYVBFPDDJNE-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) NA (NA) NA (NA) NA (NA) +0396_00036 C13H19NO 2.73 CCN(CC)C(C)C(=O)C1=CC=CC=C1 InChI=1S/C13H19NO/c1-4-14(5-2)11(3)13(15)12-9-7-6-8-10-12/h6-11H,4-5H2,1-3H3 XXEPPPIWZFICOJ-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbonyl compounds (CHEMONTID:0001831) Ketones (CHEMONTID:0000118) Aryl ketones (CHEMONTID:0003670) +0396_00037 C11H15NO2 2.73 CC(CC1=CC2=C(C=C1)OCO2)NC InChI=1S/C11H15NO2/c1-8(12-2)5-9-3-4-10-11(6-9)14-7-13-10/h3-4,6,8,12H,5,7H2,1-2H3 SHXWCVYOXRDMCX-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Benzodioxoles (CHEMONTID:0000296) NA (NA) NA (NA) NA (NA) +0396_00038 C14H20N2O2 2.74 CC(C)NCC(COC1=CC=CC2=C1C=CN2)O InChI=1S/C14H20N2O2/c1-10(2)16-8-11(17)9-18-14-5-3-4-13-12(14)6-7-15-13/h3-7,10-11,15-17H,8-9H2,1-2H3 JZQKKSLKJUAGIC-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Indoles and derivatives (CHEMONTID:0000211) Indoles (CHEMONTID:0002497) NA (NA) NA (NA) +0396_00039 C11H17N 2.76 CC(CC1=CC=CC=C1)N(C)C InChI=1S/C11H17N/c1-10(12(2)3)9-11-7-5-4-6-8-11/h4-8,10H,9H2,1-3H3 OBDSVYOSYSKVMX-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Phenethylamines (CHEMONTID:0000186) Amphetamines and derivatives (CHEMONTID:0000188) NA (NA) +0396_00040 C12H16N2 2.77 CC(CC1=CC=CC=C1)NCCC#N InChI=1S/C12H16N2/c1-11(14-9-5-8-13)10-12-6-3-2-4-7-12/h2-4,6-7,11,14H,5,9-10H2,1H3 IQUFSXIQAFPIMR-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Phenethylamines (CHEMONTID:0000186) Amphetamines and derivatives (CHEMONTID:0000188) NA (NA) +0396_00041 C17H27NO4 2.81 CC(C)(C)NCC(COC1=CC=CC2=C1CC(C(C2)O)O)O InChI=1S/C17H27NO4/c1-17(2,3)18-9-12(19)10-22-16-6-4-5-11-7-14(20)15(21)8-13(11)16/h4-6,12,14-15,18-21H,7-10H2,1-3H3 VWPOSFSPZNDTMJ-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Tetralins (CHEMONTID:0000048) NA (NA) NA (NA) NA (NA) +0396_00042 C7H17N 2.87 CCC(C)CC(C)N InChI=1S/C7H17N/c1-4-6(2)5-7(3)8/h6-7H,4-5,8H2,1-3H3 YAHRDLICUYEDAU-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic nitrogen compounds (CHEMONTID:0004707) Organonitrogen compounds (CHEMONTID:0000278) Amines (CHEMONTID:0002449) Primary amines (CHEMONTID:0002450) Monoalkylamines (CHEMONTID:0000469) +0396_00043 C10H15N 2.91 CC(C)(CC1=CC=CC=C1)N InChI=1S/C10H15N/c1-10(2,11)8-9-6-4-3-5-7-9/h3-7H,8,11H2,1-2H3 DHHVAGZRUROJKS-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Phenethylamines (CHEMONTID:0000186) Amphetamines and derivatives (CHEMONTID:0000188) NA (NA) +0396_00044 C12H11N7 3 C1=CC=C(C=C1)C2=NC3=C(N=C(N=C3N=C2N)N)N InChI=1S/C12H11N7/c13-9-7(6-4-2-1-3-5-6)16-8-10(14)18-12(15)19-11(8)17-9/h1-5H,(H6,13,14,15,17,18,19) FNYLWPVRPXGIIP-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Pteridines and derivatives (CHEMONTID:0000109) NA (NA) NA (NA) NA (NA) +0396_00045 C21H22N2O2 3.01 C1CN2CC3=CCOC4CC(=O)N5C6C4C3CC2C61C7=CC=CC=C75 InChI=1S/C21H22N2O2/c24-18-10-16-19-13-9-17-21(6-7-22(17)11-12(13)5-8-25-16)14-3-1-2-4-15(14)23(18)20(19)21/h1-5,13,16-17,19-20H,6-11H2 QMGVPVSNSZLJIA-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Alkaloids and derivatives (CHEMONTID:0000279) Strychnos alkaloids (CHEMONTID:0002749) NA (NA) NA (NA) NA (NA) +0396_00046 C11H17N 3.14 CC(C)(CC1=CC=CC=C1)NC InChI=1S/C11H17N/c1-11(2,12-3)9-10-7-5-4-6-8-10/h4-8,12H,9H2,1-3H3 RXQCGGRTAILOIN-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Phenethylamines (CHEMONTID:0000186) Amphetamines and derivatives (CHEMONTID:0000188) NA (NA) +0396_00047 C7H17N 3.17 CCCCCC(C)N InChI=1S/C7H17N/c1-3-4-5-6-7(2)8/h7H,3-6,8H2,1-2H3 VSRBKQFNFZQRBM-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic nitrogen compounds (CHEMONTID:0004707) Organonitrogen compounds (CHEMONTID:0000278) Amines (CHEMONTID:0002449) Primary amines (CHEMONTID:0002450) Monoalkylamines (CHEMONTID:0000469) +0396_00048 C10H15N 3.25 CC1=CC=CC=C1CC(C)N InChI=1S/C10H15N/c1-8-5-3-4-6-10(8)7-9(2)11/h3-6,9H,7,11H2,1-2H3 ZEMQBDFHXOOXLY-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Phenethylamines (CHEMONTID:0000186) Amphetamines and derivatives (CHEMONTID:0000188) NA (NA) +0396_00049 C13H17NO2 3.25 C1CCNC(C1)C(C2=CC=CC=C2)C(=O)O InChI=1S/C13H17NO2/c15-13(16)12(10-6-2-1-3-7-10)11-8-4-5-9-14-11/h1-3,6-7,11-12,14H,4-5,8-9H2,(H,15,16) INGSNVSERUZOAK-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic nitrogen compounds (CHEMONTID:0004707) Organonitrogen compounds (CHEMONTID:0000278) Amines (CHEMONTID:0002449) Aralkylamines (CHEMONTID:0003899) NA (NA) +0396_00050 C11H17NO 3.3 CC(CC1=CC=CC=C1OC)NC InChI=1S/C11H17NO/c1-9(12-2)8-10-6-4-5-7-11(10)13-3/h4-7,9,12H,8H2,1-3H3 OEHAYUOVELTAPG-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Phenethylamines (CHEMONTID:0000186) Amphetamines and derivatives (CHEMONTID:0000188) NA (NA) +0396_00051 C16H19NO4 3.31 CN1C2CCC1C(C(C2)OC(=O)C3=CC=CC=C3)C(=O)O InChI=1S/C16H19NO4/c1-17-11-7-8-12(17)14(15(18)19)13(9-11)21-16(20)10-5-3-2-4-6-10/h2-6,11-14H,7-9H2,1H3,(H,18,19) GVGYEFKIHJTNQZ-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Benzoic acids and derivatives (CHEMONTID:0000176) Benzoic acid esters (CHEMONTID:0001350) NA (NA) +0396_00052 C13H17N 3.38 CC(CC1=CC=CC=C1)N(C)CC#C InChI=1S/C13H17N/c1-4-10-14(3)12(2)11-13-8-6-5-7-9-13/h1,5-9,12H,10-11H2,2-3H3 MEZLKOACVSPNER-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Phenethylamines (CHEMONTID:0000186) Amphetamines and derivatives (CHEMONTID:0000188) NA (NA) +0396_00053 C10H15N 3.45 CC1=CC=C(C=C1)CC(C)N InChI=1S/C10H15N/c1-8-3-5-10(6-4-8)7-9(2)11/h3-6,9H,7,11H2,1-2H3 ZDHZDWSHLNBTEB-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Phenethylamines (CHEMONTID:0000186) Amphetamines and derivatives (CHEMONTID:0000188) NA (NA) +0396_00054 C9H19N 3.6 CC(CCC=C(C)C)NC InChI=1S/C9H19N/c1-8(2)6-5-7-9(3)10-4/h6,9-10H,5,7H2,1-4H3 XVQUOJBERHHONY-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic nitrogen compounds (CHEMONTID:0004707) Organonitrogen compounds (CHEMONTID:0000278) Amines (CHEMONTID:0002449) Secondary amines (CHEMONTID:0002451) Dialkylamines (CHEMONTID:0002228) +0396_00055 C13H24N4O3S 3.62 CC(C)(C)NCC(COC1=NSN=C1N2CCOCC2)O InChI=1S/C13H24N4O3S/c1-13(2,3)14-8-10(18)9-20-12-11(15-21-16-12)17-4-6-19-7-5-17/h10,14,18H,4-9H2,1-3H3 BLJRIMJGRPQVNF-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic nitrogen compounds (CHEMONTID:0004707) Organonitrogen compounds (CHEMONTID:0000278) Amines (CHEMONTID:0002449) Tertiary amines (CHEMONTID:0002452) Tertiary alkylarylamines (CHEMONTID:0002454) +0396_00056 C18H28N2O4 3.71 CCCC(=O)NC1=CC(=C(C=C1)OCC(CNC(C)C)O)C(=O)C InChI=1S/C18H28N2O4/c1-5-6-18(23)20-14-7-8-17(16(9-14)13(4)21)24-11-15(22)10-19-12(2)3/h7-9,12,15,19,22H,5-6,10-11H2,1-4H3,(H,20,23) GOEMGAFJFRBGGG-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbonyl compounds (CHEMONTID:0001831) Ketones (CHEMONTID:0000118) Aryl ketones (CHEMONTID:0003670) +0396_00057 C15H25NO3 3.81 CC(C)NCC(COC1=CC=C(C=C1)CCOC)O InChI=1S/C15H25NO3/c1-12(2)16-10-14(17)11-19-15-6-4-13(5-7-15)8-9-18-3/h4-7,12,14,16-17H,8-11H2,1-3H3 IUBSYMUCCVWXPE-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Phenols (CHEMONTID:0000134) Tyrosols and derivatives (CHEMONTID:0000139) NA (NA) NA (NA) +0396_00058 C12H14N2O2 3.86 C1C(CN(C1=O)CC(=O)N)C2=CC=CC=C2 InChI=1S/C12H14N2O2/c13-11(15)8-14-7-10(6-12(14)16)9-4-2-1-3-5-9/h1-5,10H,6-8H2,(H2,13,15) LYONXVJRBWWGQO-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Pyrrolidines (CHEMONTID:0000218) Phenylpyrrolidines (CHEMONTID:0002336) NA (NA) NA (NA) +0396_00059 C14H19NO2 3.9 COC(=O)C(C1CCCCN1)C2=CC=CC=C2 InChI=1S/C14H19NO2/c1-17-14(16)13(11-7-3-2-4-8-11)12-9-5-6-10-15-12/h2-4,7-8,12-13,15H,5-6,9-10H2,1H3 DUGOZIWVEXMGBE-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic nitrogen compounds (CHEMONTID:0004707) Organonitrogen compounds (CHEMONTID:0000278) Amines (CHEMONTID:0002449) Aralkylamines (CHEMONTID:0003899) NA (NA) +0396_00060 C19H24N2O4 3.94 CC(CC1=CC=C(C=C1)OC)NCC(C2=CC(=C(C=C2)O)NC=O)O InChI=1S/C19H24N2O4/c1-13(9-14-3-6-16(25-2)7-4-14)20-11-19(24)15-5-8-18(23)17(10-15)21-12-22/h3-8,10,12-13,19-20,23-24H,9,11H2,1-2H3,(H,21,22) BPZSYCZIITTYBL-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Phenethylamines (CHEMONTID:0000186) Amphetamines and derivatives (CHEMONTID:0000188) NA (NA) +0396_00061 C17H25NO3 4 CC(C)(C)NCC(COC1=CC=CC2=C1CCCC2=O)O InChI=1S/C17H25NO3/c1-17(2,3)18-10-12(19)11-21-16-9-5-6-13-14(16)7-4-8-15(13)20/h5-6,9,12,18-19H,4,7-8,10-11H2,1-3H3 IXHBTMCLRNMKHZ-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Tetralins (CHEMONTID:0000048) NA (NA) NA (NA) NA (NA) +0396_00062 C18H23N5O2 4.01 CC(CC1=CC=CC=C1)NCCN2C=NC3=C2C(=O)N(C(=O)N3C)C InChI=1S/C18H23N5O2/c1-13(11-14-7-5-4-6-8-14)19-9-10-23-12-20-16-15(23)17(24)22(3)18(25)21(16)2/h4-8,12-13,19H,9-11H2,1-3H3 NMCHYWGKBADVMK-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Imidazopyrimidines (CHEMONTID:0001797) Purines and purine derivatives (CHEMONTID:0000245) Xanthines (CHEMONTID:0000247) NA (NA) +0396_00063 C16H25NO4 4.31 CC(C)NCC(COC1=CC=C(C=C1)CCC(=O)OC)O InChI=1S/C16H25NO4/c1-12(2)17-10-14(18)11-21-15-7-4-13(5-8-15)6-9-16(19)20-3/h4-5,7-8,12,14,17-18H,6,9-11H2,1-3H3 AQNDDEOPVVGCPG-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Phenol ethers (CHEMONTID:0002341) NA (NA) NA (NA) NA (NA) +0396_00064 C10H21N 4.4 CC(CC1CCCCC1)NC InChI=1S/C10H21N/c1-9(11-2)8-10-6-4-3-5-7-10/h9-11H,3-8H2,1-2H3 JCRIVQIOJSSCQD-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic nitrogen compounds (CHEMONTID:0004707) Organonitrogen compounds (CHEMONTID:0000278) Amines (CHEMONTID:0002449) Secondary amines (CHEMONTID:0002451) Dialkylamines (CHEMONTID:0002228) +0396_00065 C15H21NO2 4.43 CCOC(=O)C1(CCN(CC1)C)C2=CC=CC=C2 InChI=1S/C15H21NO2/c1-3-18-14(17)15(9-11-16(2)12-10-15)13-7-5-4-6-8-13/h4-8H,3,9-12H2,1-2H3 XADCESSVHJOZHK-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Piperidines (CHEMONTID:0000195) Phenylpiperidines (CHEMONTID:0000303) NA (NA) NA (NA) +0396_00066 C20H33N3O4 4.46 CCN(CC)C(=O)NC1=CC(=C(C=C1)OCC(CNC(C)(C)C)O)C(=O)C InChI=1S/C20H33N3O4/c1-7-23(8-2)19(26)22-15-9-10-18(17(11-15)14(3)24)27-13-16(25)12-21-20(4,5)6/h9-11,16,21,25H,7-8,12-13H2,1-6H3,(H,22,26) JOATXPAWOHTVSZ-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbonyl compounds (CHEMONTID:0001831) Ketones (CHEMONTID:0000118) Aryl ketones (CHEMONTID:0003670) +0396_00067 C15H19NO 4.46 CC(CC1=CC=CC=C1)N(C)CC2=CC=CO2 InChI=1S/C15H19NO/c1-13(11-14-7-4-3-5-8-14)16(2)12-15-9-6-10-17-15/h3-10,13H,11-12H2,1-2H3 DLGIIZAHQPTVCJ-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Phenethylamines (CHEMONTID:0000186) Amphetamines and derivatives (CHEMONTID:0000188) NA (NA) +0396_00068 C12H22N2O2 4.55 CCC(C(=O)N(C)C)N(CC)C(=O)C=CC InChI=1S/C12H22N2O2/c1-6-9-11(15)14(8-3)10(7-2)12(16)13(4)5/h6,9-10H,7-8H2,1-5H3 LSAMUAYPDHUBQD-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0396_00069 C18H29N3O5 4.59 CC(C)(C)NCC(C1=CC(=CC(=C1)OC(=O)N(C)C)OC(=O)N(C)C)O InChI=1S/C18H29N3O5/c1-18(2,3)19-11-15(22)12-8-13(25-16(23)20(4)5)10-14(9-12)26-17(24)21(6)7/h8-10,15,19,22H,11H2,1-7H3 ANZXOIAKUNOVQU-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Phenoxy compounds (CHEMONTID:0004742) NA (NA) NA (NA) +0396_00070 C15H23NO3 4.66 CC(C)NCC(COC1=CC=CC=C1OCC=C)O InChI=1S/C15H23NO3/c1-4-9-18-14-7-5-6-8-15(14)19-11-13(17)10-16-12(2)3/h4-8,12-13,16-17H,1,9-11H2,2-3H3 CEMAWMOMDPGJMB-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Phenol ethers (CHEMONTID:0002341) NA (NA) NA (NA) NA (NA) +0396_00071 C18H21NO 4.75 C1CCNC(C1)C(C2=CC=CC=C2)(C3=CC=CC=C3)O InChI=1S/C18H21NO/c20-18(15-9-3-1-4-10-15,16-11-5-2-6-12-16)17-13-7-8-14-19-17/h1-6,9-12,17,19-20H,7-8,13-14H2 XSWHNYGMWWVAIE-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Diphenylmethanes (CHEMONTID:0000369) NA (NA) NA (NA) +0396_00072 C14H16N2O3 4.76 C1=CC=C2C(=C1)C=CC=C2OCC(CC(=NO)N)O InChI=1S/C14H16N2O3/c15-14(16-18)8-11(17)9-19-13-7-3-5-10-4-1-2-6-12(10)13/h1-7,11,17-18H,8-9H2,(H2,15,16) UPZVYDSBLFNMLK-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Naphthalenes (CHEMONTID:0000023) NA (NA) NA (NA) NA (NA) +0396_00073 C12H17NO3 4.77 CCN(CC)C(=O)C1=CC(=C(C=C1)O)OC InChI=1S/C12H17NO3/c1-4-13(5-2)12(15)9-6-7-10(14)11(8-9)16-3/h6-8,14H,4-5H2,1-3H3 BQJODPIMMWWMFC-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Phenols (CHEMONTID:0000134) Methoxyphenols (CHEMONTID:0000190) NA (NA) NA (NA) +0396_00074 C12H12N2O2 4.84 C1CC1N=C2NC(=O)C(O2)C3=CC=CC=C3 InChI=1S/C12H12N2O2/c15-11-10(8-4-2-1-3-5-8)16-12(14-11)13-9-6-7-9/h1-5,9-10H,6-7H2,(H,13,14,15) DNRKTAYPGADPGW-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) NA (NA) NA (NA) NA (NA) +0396_00075 C15H21N 4.97 CCNC1C2CCC(C2)C1C3=CC=CC=C3 InChI=1S/C15H21N/c1-2-16-15-13-9-8-12(10-13)14(15)11-6-4-3-5-7-11/h3-7,12-16H,2,8-10H2,1H3 IKFBPFGUINLYQI-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Prenol lipids (CHEMONTID:0000259) Monoterpenoids (CHEMONTID:0001549) Bicyclic monoterpenoids (CHEMONTID:0001564) NA (NA) +0396_00076 C18H31NO4 5.03 CC(C)NCC(COC1=CC=C(C=C1)COCCOC(C)C)O InChI=1S/C18H31NO4/c1-14(2)19-11-17(20)13-23-18-7-5-16(6-8-18)12-21-9-10-22-15(3)4/h5-8,14-15,17,19-20H,9-13H2,1-4H3 VHYCDWMUTMEGQY-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Benzylethers (CHEMONTID:0002542) NA (NA) NA (NA) +0396_00077 C19H27NO 5.07 CC1C2CC3=C(C1(CCN2CC=C(C)C)C)C=C(C=C3)O InChI=1S/C19H27NO/c1-13(2)7-9-20-10-8-19(4)14(3)18(20)11-15-5-6-16(21)12-17(15)19/h5-7,12,14,18,21H,8-11H2,1-4H3 VOKSWYLNZZRQPF-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Alkaloids and derivatives (CHEMONTID:0000279) 6,7-benzomorphans (CHEMONTID:0004131) 2,6-dimethyl-3-benzazocines (CHEMONTID:0004823) NA (NA) NA (NA) +0396_00078 C15H23N 5.09 CCCC(CC1=CC=CC=C1)N2CCCC2 InChI=1S/C15H23N/c1-2-8-15(16-11-6-7-12-16)13-14-9-4-3-5-10-14/h3-5,9-10,15H,2,6-8,11-13H2,1H3 OJCPSBCUMRIPFL-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Phenethylamines (CHEMONTID:0000186) Amphetamines and derivatives (CHEMONTID:0000188) NA (NA) +0396_00079 C19H24N2O3 5.1 CC(CCC1=CC=CC=C1)NCC(C2=CC(=C(C=C2)O)C(=O)N)O InChI=1S/C19H24N2O3/c1-13(7-8-14-5-3-2-4-6-14)21-12-18(23)15-9-10-17(22)16(11-15)19(20)24/h2-6,9-11,13,18,21-23H,7-8,12H2,1H3,(H2,20,24) SGUAFYQXFOLMHL-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Benzoic acids and derivatives (CHEMONTID:0000176) Hydroxybenzoic acid derivatives (CHEMONTID:0001248) Salicylic acid and derivatives (CHEMONTID:0000487) +0396_00080 C17H21N 5.59 CC(CC1=CC=CC=C1)N(C)CC2=CC=CC=C2 InChI=1S/C17H21N/c1-15(13-16-9-5-3-6-10-16)18(2)14-17-11-7-4-8-12-17/h3-12,15H,13-14H2,1-2H3 YXKTVDFXDRQTKV-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Phenethylamines (CHEMONTID:0000186) Amphetamines and derivatives (CHEMONTID:0000188) NA (NA) +0396_00081 C17H27NO4 5.62 CC1=CC(=C(C(=C1OC(=O)C)C)C)OCC(CNC(C)C)O InChI=1S/C17H27NO4/c1-10(2)18-8-15(20)9-21-16-7-11(3)17(22-14(6)19)13(5)12(16)4/h7,10,15,18,20H,8-9H2,1-6H3 BQIPXWYNLPYNHW-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Phenol esters (CHEMONTID:0002319) NA (NA) NA (NA) NA (NA) +0396_00082 C15H15NO3S 5.7 C1=CC=C(C=C1)C(C2=CC=CC=C2)S(=O)CC(=O)NO InChI=1S/C15H15NO3S/c17-14(16-18)11-20(19)15(12-7-3-1-4-8-12)13-9-5-2-6-10-13/h1-10,15,18H,11H2,(H,16,17) CGNMLOKEMNBUAI-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Diphenylmethanes (CHEMONTID:0000369) NA (NA) NA (NA) +0396_00083 C16H21NO2 5.78 CC(C)NCC(COC1=CC=CC2=CC=CC=C21)O InChI=1S/C16H21NO2/c1-12(2)17-10-14(18)11-19-16-9-5-7-13-6-3-4-8-15(13)16/h3-9,12,14,17-18H,10-11H2,1-2H3 AQHHHDLHHXJYJD-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Naphthalenes (CHEMONTID:0000023) NA (NA) NA (NA) NA (NA) +0396_00084 C13H24N2O2 5.92 CCCN(C(CC)C(=O)N(C)C)C(=O)C=CC InChI=1S/C13H24N2O2/c1-6-9-12(16)15(10-7-2)11(8-3)13(17)14(4)5/h6,9,11H,7-8,10H2,1-5H3 CYZWCBZIBJLKCV-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0396_00085 C15H23NO2 5.93 CC(C)NCC(COC1=CC=CC=C1CC=C)O InChI=1S/C15H23NO2/c1-4-7-13-8-5-6-9-15(13)18-11-14(17)10-16-12(2)3/h4-6,8-9,12,14,16-17H,1,7,10-11H2,2-3H3 PAZJSJFMUHDSTF-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Phenol ethers (CHEMONTID:0002341) NA (NA) NA (NA) NA (NA) +0396_00086 C15H15NO2S 6.01 C1=CC=C(C=C1)C(C2=CC=CC=C2)S(=O)CC(=O)N InChI=1S/C15H15NO2S/c16-14(17)11-19(18)15(12-7-3-1-4-8-12)13-9-5-2-6-10-13/h1-10,15H,11H2,(H2,16,17) YFGHCGITMMYXAQ-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Diphenylmethanes (CHEMONTID:0000369) NA (NA) NA (NA) +0396_00087 C22H28N2O 6.01 CCC(=O)N(C1CCN(CC1)CCC2=CC=CC=C2)C3=CC=CC=C3 InChI=1S/C22H28N2O/c1-2-22(25)24(20-11-7-4-8-12-20)21-14-17-23(18-15-21)16-13-19-9-5-3-6-10-19/h3-12,21H,2,13-18H2,1H3 PJMPHNIQZUBGLI-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Piperidines (CHEMONTID:0000195) Fentanyls (CHEMONTID:0000372) NA (NA) NA (NA) +0396_00088 C16H20N4O3S 6.02 CC1=CC(=CC=C1)NC2=C(C=NC=C2)S(=O)(=O)NC(=O)NC(C)C InChI=1S/C16H20N4O3S/c1-11(2)18-16(21)20-24(22,23)15-10-17-8-7-14(15)19-13-6-4-5-12(3)9-13/h4-11H,1-3H3,(H,17,19)(H2,18,20,21) NGBFQHCMQULJNZ-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Pyridines and derivatives (CHEMONTID:0000089) Pyridinesulfonamides (CHEMONTID:0001861) NA (NA) NA (NA) +0396_00089 C18H29NO3 6.11 CC(C)NCC(COC1=CC=C(C=C1)CCOCC2CC2)O InChI=1S/C18H29NO3/c1-14(2)19-11-17(20)13-22-18-7-5-15(6-8-18)9-10-21-12-16-3-4-16/h5-8,14,16-17,19-20H,3-4,9-13H2,1-2H3 NWIUTZDMDHAVTP-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Phenols (CHEMONTID:0000134) Tyrosols and derivatives (CHEMONTID:0000139) NA (NA) NA (NA) +0396_00090 C21H26O5 6.12 CC12CC(=O)C3C(C1CCC2(C(=O)CO)O)CCC4=CC(=O)C=CC34C InChI=1S/C21H26O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h5,7,9,14-15,18,22,26H,3-4,6,8,10-11H2,1-2H3 XOFYZVNMUHMLCC-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Steroids and steroid derivatives (CHEMONTID:0000258) Hydroxysteroids (CHEMONTID:0001295) 21-hydroxysteroids (CHEMONTID:0003095) NA (NA) +0396_00091 C21H28O5 6.15 CC12CC(C3C(C1CCC2(C(=O)CO)O)CCC4=CC(=O)C=CC34C)O InChI=1S/C21H28O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h5,7,9,14-16,18,22,24,26H,3-4,6,8,10-11H2,1-2H3 OIGNJSKKLXVSLS-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Steroids and steroid derivatives (CHEMONTID:0000258) Hydroxysteroids (CHEMONTID:0001295) 21-hydroxysteroids (CHEMONTID:0003095) NA (NA) +0396_00092 C21H30O5 6.23 CC12CCC(=O)C=C1CCC3C2C(CC4(C3CCC4(C(=O)CO)O)C)O InChI=1S/C21H30O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h9,14-16,18,22,24,26H,3-8,10-11H2,1-2H3 JYGXADMDTFJGBT-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Steroids and steroid derivatives (CHEMONTID:0000258) Hydroxysteroids (CHEMONTID:0001295) 21-hydroxysteroids (CHEMONTID:0003095) NA (NA) +0396_00093 C21H28O5 6.31 CC12CCC(=O)C=C1CCC3C2C(=O)CC4(C3CCC4(C(=O)CO)O)C InChI=1S/C21H28O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h9,14-15,18,22,26H,3-8,10-11H2,1-2H3 MFYSYFVPBJMHGN-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Steroids and steroid derivatives (CHEMONTID:0000258) Hydroxysteroids (CHEMONTID:0001295) 21-hydroxysteroids (CHEMONTID:0003095) NA (NA) +0396_00094 C24H31N3O 6.48 CC(C)C1=C(N(N(C1=O)C2=CC=CC=C2)C)CN(C)C(C)CC3=CC=CC=C3 InChI=1S/C24H31N3O/c1-18(2)23-22(17-25(4)19(3)16-20-12-8-6-9-13-20)26(5)27(24(23)28)21-14-10-7-11-15-21/h6-15,18-19H,16-17H2,1-5H3 GNUXVOXXWGNPIV-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Azoles (CHEMONTID:0000436) Pyrazoles (CHEMONTID:0000087) Phenylpyrazoles (CHEMONTID:0002019) NA (NA) +0396_00095 C29H41NO4 6.55 CC(C)(C)C(C)(C1CC23CCC1(C4C25CCN(C3CC6=C5C(=C(C=C6)O)O4)CC7CC7)OC)O InChI=1S/C29H41NO4/c1-25(2,3)26(4,32)20-15-27-10-11-29(20,33-5)24-28(27)12-13-30(16-17-6-7-17)21(27)14-18-8-9-19(31)23(34-24)22(18)28/h8-9,17,20-21,24,31-32H,6-7,10-16H2,1-5H3 RMRJXGBAOAMLHD-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Phenanthrenes and derivatives (CHEMONTID:0000025) NA (NA) NA (NA) NA (NA) +0396_00096 C19H24O3 6.56 CC12CCC3C(C1CCC(=O)O2)CCC4=CC(=O)C=CC34C InChI=1S/C19H24O3/c1-18-9-7-13(20)11-12(18)3-4-14-15(18)8-10-19(2)16(14)5-6-17(21)22-19/h7,9,11,14-16H,3-6,8,10H2,1-2H3 BPEWUONYVDABNZ-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Naphthopyrans (CHEMONTID:0001640) NA (NA) NA (NA) NA (NA) +0396_00097 C28H27NO4S 6.58 C1CCN(CC1)CCOC2=CC=C(C=C2)C(=O)C3=C(SC4=C3C=CC(=C4)O)C5=CC=C(C=C5)O InChI=1S/C28H27NO4S/c30-21-8-4-20(5-9-21)28-26(24-13-10-22(31)18-25(24)34-28)27(32)19-6-11-23(12-7-19)33-17-16-29-14-2-1-3-15-29/h4-13,18,30-31H,1-3,14-17H2 GZUITABIAKMVPG-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbonyl compounds (CHEMONTID:0001831) Ketones (CHEMONTID:0000118) Aryl ketones (CHEMONTID:0003670) +0396_00098 C15H14O3S 6.69 C1=CC=C(C=C1)C(C2=CC=CC=C2)S(=O)CC(=O)O InChI=1S/C15H14O3S/c16-14(17)11-19(18)15(12-7-3-1-4-8-12)13-9-5-2-6-10-13/h1-10,15H,11H2,(H,16,17) QARQPIWTMBRJFX-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Diphenylmethanes (CHEMONTID:0000369) NA (NA) NA (NA) +0396_00099 C21H32N2O2 6.7 CC12CCC3C(C1CCC2(C)O)CCC4C3(CC5=C(C4)NNC5=O)C InChI=1S/C21H32N2O2/c1-19-11-14-17(22-23-18(14)24)10-12(19)4-5-13-15(19)6-8-20(2)16(13)7-9-21(20,3)25/h12-13,15-16,25H,4-11H2,1-3H3,(H2,22,23,24) SWPAIUOYLTYQKK-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Steroids and steroid derivatives (CHEMONTID:0000258) Estrane steroids (CHEMONTID:0001466) NA (NA) NA (NA) +0396_00100 C21H32N2O2 6.7 CC12CCC3C(C1CCC2(C)O)CCC4C3(CC5=C(C4O)NN=C5)C InChI=1S/C21H32N2O2/c1-19-10-12-11-22-23-17(12)18(24)16(19)5-4-13-14(19)6-8-20(2)15(13)7-9-21(20,3)25/h11,13-16,18,24-25H,4-10H2,1-3H3,(H,22,23) OCUSYXNRARMJHS-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Steroids and steroid derivatives (CHEMONTID:0000258) Estrane steroids (CHEMONTID:0001466) NA (NA) NA (NA) +0396_00101 C24H30O6 6.75 CC12CCC(=O)C=C1CC(C3C24C(O4)CC5(C3CCC56CCC(=O)O6)C)C(=O)OC InChI=1S/C24H30O6/c1-21-7-4-14(25)10-13(21)11-15(20(27)28-3)19-16-5-8-23(9-6-18(26)30-23)22(16,2)12-17-24(19,21)29-17/h10,15-17,19H,4-9,11-12H2,1-3H3 JUKPWJGBANNWMW-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Steroids and steroid derivatives (CHEMONTID:0000258) Steroid lactones (CHEMONTID:0001125) Spironolactones and derivatives (CHEMONTID:0001807) NA (NA) +0396_00102 C22H30O5 6.78 CC1CC2C3CCC(C3(CC(C2C4(C1=CC(=O)C=C4)C)O)C)(C(=O)CO)O InChI=1S/C22H30O5/c1-12-8-14-15-5-7-22(27,18(26)11-23)21(15,3)10-17(25)19(14)20(2)6-4-13(24)9-16(12)20/h4,6,9,12,14-15,17,19,23,25,27H,5,7-8,10-11H2,1-3H3 VHRSUDSXCMQTMA-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Steroids and steroid derivatives (CHEMONTID:0000258) Hydroxysteroids (CHEMONTID:0001295) 21-hydroxysteroids (CHEMONTID:0003095) NA (NA) +0396_00103 C24H26N2O4 6.81 COC1=CC=CC=C1OCCNCC(COC2=CC=CC3=C2C4=CC=CC=C4N3)O InChI=1S/C24H26N2O4/c1-28-21-10-4-5-11-22(21)29-14-13-25-15-17(27)16-30-23-12-6-9-20-24(23)18-7-2-3-8-19(18)26-20/h2-12,17,25-27H,13-16H2,1H3 OGHNVEJMJSYVRP-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Indoles and derivatives (CHEMONTID:0000211) Carbazoles (CHEMONTID:0000210) NA (NA) NA (NA) +0396_00104 C17H19N5 6.91 CC(C)(C#N)C1=CC(=CC(=C1)CN2C=NC=N2)C(C)(C)C#N InChI=1S/C17H19N5/c1-16(2,9-18)14-5-13(8-22-12-20-11-21-22)6-15(7-14)17(3,4)10-19/h5-7,11-12H,8H2,1-4H3 YBBLVLTVTVSKRW-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Phenylpropanes (CHEMONTID:0002811) NA (NA) NA (NA) +0396_00105 C23H28N2O3 6.95 CC1=CC2=C(N1)C=CC=C2OCC(CNC(C)(C)C)OC(=O)C3=CC=CC=C3 InChI=1S/C23H28N2O3/c1-16-13-19-20(25-16)11-8-12-21(19)27-15-18(14-24-23(2,3)4)28-22(26)17-9-6-5-7-10-17/h5-13,18,24-25H,14-15H2,1-4H3 UUOJIACWOAYWEZ-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Benzoic acids and derivatives (CHEMONTID:0000176) Benzoic acid esters (CHEMONTID:0001350) NA (NA) +0396_00106 C25H32N2O2 6.97 CC(CN1CCOCC1)C(C2=CC=CC=C2)(C3=CC=CC=C3)C(=O)N4CCCC4 InChI=1S/C25H32N2O2/c1-21(20-26-16-18-29-19-17-26)25(22-10-4-2-5-11-22,23-12-6-3-7-13-23)24(28)27-14-8-9-15-27/h2-7,10-13,21H,8-9,14-20H2,1H3 INUNXTSAACVKJS-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Diphenylmethanes (CHEMONTID:0000369) NA (NA) NA (NA) +0396_00107 C24H32O6 6.98 CC12CC(C3C(C1CC4C2(OC(O4)(C)C)C(=O)CO)CCC5=CC(=O)C=CC35C)O InChI=1S/C24H32O6/c1-21(2)29-19-10-16-15-6-5-13-9-14(26)7-8-22(13,3)20(15)17(27)11-23(16,4)24(19,30-21)18(28)12-25/h7-9,15-17,19-20,25,27H,5-6,10-12H2,1-4H3 WBGKWQHBNHJJPZ-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Steroids and steroid derivatives (CHEMONTID:0000258) Hydroxysteroids (CHEMONTID:0001295) 21-hydroxysteroids (CHEMONTID:0003095) NA (NA) +0396_00108 C21H27NO 7.03 CCC(=O)C(CC(C)N(C)C)(C1=CC=CC=C1)C2=CC=CC=C2 InChI=1S/C21H27NO/c1-5-20(23)21(16-17(2)22(3)4,18-12-8-6-9-13-18)19-14-10-7-11-15-19/h6-15,17H,5,16H2,1-4H3 USSIQXCVUWKGNF-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Diphenylmethanes (CHEMONTID:0000369) NA (NA) NA (NA) +0396_00109 C19H24O2 7.12 CC1(CCC2C1(C=CC3=C4CCC(=O)C=C4CCC23)C)O InChI=1S/C19H24O2/c1-18-9-7-15-14-6-4-13(20)11-12(14)3-5-16(15)17(18)8-10-19(18,2)21/h7,9,11,16-17,21H,3-6,8,10H2,1-2H3 CCCIJQPRIXGQOE-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Steroids and steroid derivatives (CHEMONTID:0000258) Estrane steroids (CHEMONTID:0001466) Estrogens and derivatives (CHEMONTID:0003570) NA (NA) +0396_00110 C25H37NO4 7.12 C1=CC=C(C=C1)CCCCOCCCCCCNCC(C2=CC(=C(C=C2)O)CO)O InChI=1S/C25H37NO4/c27-20-23-18-22(13-14-24(23)28)25(29)19-26-15-7-1-2-8-16-30-17-9-6-12-21-10-4-3-5-11-21/h3-5,10-11,13-14,18,25-29H,1-2,6-9,12,15-17,19-20H2 GIIZNNXWQWCKIB-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Benzyl alcohols (CHEMONTID:0000033) NA (NA) NA (NA) +0396_00111 C23H29NO3 7.17 CCC(C1=CC=CC=C1)C(=O)OCCN2CCOC(C2C)C3=CC=CC=C3 InChI=1S/C23H29NO3/c1-3-21(19-10-6-4-7-11-19)23(25)27-17-15-24-14-16-26-22(18(24)2)20-12-8-5-9-13-20/h4-13,18,21-22H,3,14-17H2,1-2H3 BAQKJENAVQLANS-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Oxazinanes (CHEMONTID:0000107) Morpholines (CHEMONTID:0000392) Phenylmorpholines (CHEMONTID:0000370) NA (NA) +0396_00112 C25H31NO6 7.2 CC1=NC2(C(O1)CC3C2(CC(C4C3CCC5=CC(=O)C=CC45C)O)C)C(=O)COC(=O)C InChI=1S/C25H31NO6/c1-13-26-25(20(30)12-31-14(2)27)21(32-13)10-18-17-6-5-15-9-16(28)7-8-23(15,3)22(17)19(29)11-24(18,25)4/h7-9,17-19,21-22,29H,5-6,10-12H2,1-4H3 FBHSPRKOSMHSIF-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Steroids and steroid derivatives (CHEMONTID:0000258) Pregnane steroids (CHEMONTID:0003569) Gluco/mineralocorticoids, progestogins and derivatives (CHEMONTID:0001468) NA (NA) +0396_00113 C18H18N4O2 7.25 CC(CC1=CC=CC=C1)[N+]2=NOC(=C2)N=C(NC3=CC=CC=C3)[O-] InChI=1S/C18H18N4O2/c1-14(12-15-8-4-2-5-9-15)22-13-17(24-21-22)20-18(23)19-16-10-6-3-7-11-16/h2-11,13-14H,12H2,1H3,(H-,19,20,21,23) OWFUPROYPKGHMH-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Phenethylamines (CHEMONTID:0000186) Amphetamines and derivatives (CHEMONTID:0000188) NA (NA) +0396_00114 C25H34O6 7.46 CCCC1OC2CC3C4CCC5=CC(=O)C=CC5(C4C(CC3(C2(O1)C(=O)CO)C)O)C InChI=1S/C25H34O6/c1-4-5-21-30-20-11-17-16-7-6-14-10-15(27)8-9-23(14,2)22(16)18(28)12-24(17,3)25(20,31-21)19(29)13-26/h8-10,16-18,20-22,26,28H,4-7,11-13H2,1-3H3 VOVIALXJUBGFJZ-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Steroids and steroid derivatives (CHEMONTID:0000258) Hydroxysteroids (CHEMONTID:0001295) 21-hydroxysteroids (CHEMONTID:0003095) NA (NA) +0396_00115 C21H24O2 7.47 CCC12C=CC3=C4CCC(=O)C=C4CCC3C1CCC2(C#C)O InChI=1S/C21H24O2/c1-3-20-11-9-17-16-8-6-15(22)13-14(16)5-7-18(17)19(20)10-12-21(20,23)4-2/h2,9,11,13,18-19,23H,3,5-8,10,12H2,1H3 BJJXHLWLUDYTGC-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Steroids and steroid derivatives (CHEMONTID:0000258) Estrane steroids (CHEMONTID:0001466) Estrogens and derivatives (CHEMONTID:0003570) NA (NA) +0396_00116 C17H20N2O5S 7.49 CCCCNC1=C(C(=CC(=C1)C(=O)O)S(=O)(=O)N)OC2=CC=CC=C2 InChI=1S/C17H20N2O5S/c1-2-3-9-19-14-10-12(17(20)21)11-15(25(18,22)23)16(14)24-13-7-5-4-6-8-13/h4-8,10-11,19H,2-3,9H2,1H3,(H,20,21)(H2,18,22,23) MAEIEVLCKWDQJH-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Diphenylethers (CHEMONTID:0004155) NA (NA) NA (NA) +0396_00117 C21H28O2 7.51 CC1CC2=C(CCC(=O)C2)C3C1C4CCC(C4(CC3)C)(C#C)O InChI=1S/C21H28O2/c1-4-21(23)10-8-18-19-13(2)11-14-12-15(22)5-6-16(14)17(19)7-9-20(18,21)3/h1,13,17-19,23H,5-12H2,2-3H3 WZDGZWOAQTVYBX-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Steroids and steroid derivatives (CHEMONTID:0000258) Oxosteroids (CHEMONTID:0001194) NA (NA) NA (NA) +0396_00118 C13H19NO4S 7.56 CCCN(CCC)S(=O)(=O)C1=CC=C(C=C1)C(=O)O InChI=1S/C13H19NO4S/c1-3-9-14(10-4-2)19(17,18)12-7-5-11(6-8-12)13(15)16/h5-8H,3-4,9-10H2,1-2H3,(H,15,16) DBABZHXKTCFAPX-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Benzenesulfonamides (CHEMONTID:0000031) NA (NA) NA (NA) +0396_00119 C20H23NO4 7.59 CC1=CC(=CC(=C1)NC(=O)CC2=CC=C(C=C2)OC(C)(C)C(=O)O)C InChI=1S/C20H23NO4/c1-13-9-14(2)11-16(10-13)21-18(22)12-15-5-7-17(8-6-15)25-20(3,4)19(23)24/h5-11H,12H2,1-4H3,(H,21,22)(H,23,24) BNFRJXLZYUTIII-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Phenoxyacetic acid derivatives (CHEMONTID:0000417) NA (NA) NA (NA) +0396_00120 C22H28O3 7.63 CC12CCC(=O)C=C1C=CC3C2CCC4(C3CCC45CCC(=O)O5)C InChI=1S/C22H28O3/c1-20-9-5-15(23)13-14(20)3-4-16-17(20)6-10-21(2)18(16)7-11-22(21)12-8-19(24)25-22/h3-4,13,16-18H,5-12H2,1-2H3 UJVLDDZCTMKXJK-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Steroids and steroid derivatives (CHEMONTID:0000258) Steroid lactones (CHEMONTID:0001125) NA (NA) NA (NA) +0396_00121 C26H29NO 7.76 CCC(=C(C1=CC=CC=C1)C2=CC=C(C=C2)OCCN(C)C)C3=CC=CC=C3 InChI=1S/C26H29NO/c1-4-25(21-11-7-5-8-12-21)26(22-13-9-6-10-14-22)23-15-17-24(18-16-23)28-20-19-27(2)3/h5-18H,4,19-20H2,1-3H3 NKANXQFJJICGDU-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Stilbenes (CHEMONTID:0000253) NA (NA) NA (NA) NA (NA) +0396_00122 C21H28O2 7.79 CCC1(CCC2C1(C=CC3=C4CCC(=O)C=C4CCC23)CC)O InChI=1S/C21H28O2/c1-3-20-11-9-17-16-8-6-15(22)13-14(16)5-7-18(17)19(20)10-12-21(20,23)4-2/h9,11,13,18-19,23H,3-8,10,12H2,1-2H3 OXHNQTSIKGHVBH-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Steroids and steroid derivatives (CHEMONTID:0000258) Estrane steroids (CHEMONTID:0001466) Estrogens and derivatives (CHEMONTID:0003570) NA (NA) +0396_00123 C17H18N2 7.8 CC(CC1=CC=CC=C1)NC(C#N)C2=CC=CC=C2 InChI=1S/C17H18N2/c1-14(12-15-8-4-2-5-9-15)19-17(13-18)16-10-6-3-7-11-16/h2-11,14,17,19H,12H2,1H3 NFHVTCJKAHYEQN-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Phenethylamines (CHEMONTID:0000186) Amphetamines and derivatives (CHEMONTID:0000188) NA (NA) +0396_00124 C22H27NO2 8.13 CC12CCC3C(C1CCC2(C#C)O)CCC4=CC5=C(CC34C)C=NO5 InChI=1S/C22H27NO2/c1-4-22(24)10-8-18-16-6-5-15-11-19-14(13-23-25-19)12-20(15,2)17(16)7-9-21(18,22)3/h1,11,13,16-18,24H,5-10,12H2,2-3H3 POZRVZJJTULAOH-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Steroids and steroid derivatives (CHEMONTID:0000258) Estrane steroids (CHEMONTID:0001466) NA (NA) NA (NA) diff --git a/processed_data/0396/0396_rtdata_isomeric_success.tsv b/processed_data/0396/0396_rtdata_isomeric_success.tsv new file mode 100644 index 000000000..94dbefada --- /dev/null +++ b/processed_data/0396/0396_rtdata_isomeric_success.tsv @@ -0,0 +1,125 @@ +id name formula rt smiles.std inchi.std inchikey.std classyfire.kingdom classyfire.superclass classyfire.class classyfire.subclass classyfire.level5 classyfire.level6 comment +0396_00001 C9H14N4O5 0.58 C1=NC(=C(N1[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)O)N)C(=O)N InChI=1S/C9H14N4O5/c10-7-4(8(11)17)12-2-13(7)9-6(16)5(15)3(1-14)18-9/h2-3,5-6,9,14-16H,1,10H2,(H2,11,17)/t3-,5-,6-,9-/m1/s1 RTRQQBHATOEIAF-UUOKFMHZSA-N Organic compounds (CHEMONTID:0000000) Nucleosides, nucleotides, and analogues (CHEMONTID:0000289) Imidazole ribonucleosides and ribonucleotides (CHEMONTID:0001997) NA (NA) NA (NA) NA (NA) +0396_00002 C10H15NO2 0.65 CC(C(C1=CC=C(C=C1)O)O)NC InChI=1S/C10H15NO2/c1-7(11-2)10(13)8-3-5-9(12)6-4-8/h3-7,10-13H,1-2H3 OXFGTKPPFSCSMA-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Phenylpropanes (CHEMONTID:0002811) NA (NA) NA (NA) +0396_00003 C11H16N2 0.67 C1CN(CCN1)CC2=CC=CC=C2 InChI=1S/C11H16N2/c1-2-4-11(5-3-1)10-13-8-6-12-7-9-13/h1-5,12H,6-10H2 IQXXEPZFOOTTBA-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Phenylmethylamines (CHEMONTID:0000185) NA (NA) NA (NA) +0396_00004 C10H15NO2 0.92 CCNCC(C1=CC(=CC=C1)O)O InChI=1S/C10H15NO2/c1-2-11-7-10(13)8-4-3-5-9(12)6-8/h3-6,10-13H,2,7H2,1H3 SQVIAVUSQAWMKL-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Phenols (CHEMONTID:0000134) 1-hydroxy-4-unsubstituted benzenoids (CHEMONTID:0004647) NA (NA) NA (NA) +0396_00005 C17H19NO3 1.1 CN1CC[C@]23[C@@H]4[C@H]1CC5=C2C(=C(C=C5)O)O[C@H]3[C@H](C=C4)O InChI=1S/C17H19NO3/c1-18-7-6-17-10-3-5-13(20)16(17)21-15-12(19)4-2-9(14(15)17)8-11(10)18/h2-5,10-11,13,16,19-20H,6-8H2,1H3/t10-,11+,13-,16-,17-/m0/s1 BQJCRHHNABKAKU-KBQPJGBKSA-N Organic compounds (CHEMONTID:0000000) Alkaloids and derivatives (CHEMONTID:0000279) Morphinans (CHEMONTID:0000058) NA (NA) NA (NA) NA (NA) +0396_00006 C9H13NO 1.17 C[C@H](CC1=CC=C(C=C1)O)N InChI=1S/C9H13NO/c1-7(10)6-8-2-4-9(11)5-3-8/h2-5,7,11H,6,10H2,1H3/t7-/m1/s1 GIKNHHRFLCDOEU-SSDOTTSWSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Phenethylamines (CHEMONTID:0000186) Amphetamines and derivatives (CHEMONTID:0000188) NA (NA) +0396_00007 C17H19NO4 1.21 CN1CC[C@]23[C@@H]4C(=O)CC[C@]2([C@H]1CC5=C3C(=C(C=C5)O)O4)O InChI=1S/C17H19NO4/c1-18-7-6-16-13-9-2-3-10(19)14(13)22-15(16)11(20)4-5-17(16,21)12(18)8-9/h2-3,12,15,19,21H,4-8H2,1H3/t12-,15+,16+,17-/m1/s1 UQCNKQCJZOAFTQ-ISWURRPUSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Phenanthrenes and derivatives (CHEMONTID:0000025) NA (NA) NA (NA) NA (NA) +0396_00008 C10H15NO 1.24 CC(CC1=CC=C(C=C1)O)NC InChI=1S/C10H15NO/c1-8(11-2)7-9-3-5-10(12)6-4-9/h3-6,8,11-12H,7H2,1-2H3 SBUQZKJEOOQSBV-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Phenethylamines (CHEMONTID:0000186) Amphetamines and derivatives (CHEMONTID:0000188) NA (NA) +0396_00009 C8H19NO 1.29 CC(CCCC(C)(C)O)N InChI=1S/C8H19NO/c1-7(9)5-4-6-8(2,3)10/h7,10H,4-6,9H2,1-3H3 LREQLEBVOXIEOM-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Alcohols and polyols (CHEMONTID:0000129) Tertiary alcohols (CHEMONTID:0001670) NA (NA) +0396_00010 C14H19N3O2 1.43 CC(C)N[C@@H]1CCN2C3=C([C@H]1O)C=CC=C3NC2=O InChI=1S/C14H19N3O2/c1-8(2)15-11-6-7-17-12-9(13(11)18)4-3-5-10(12)16-14(17)19/h3-5,8,11,13,15,18H,6-7H2,1-2H3,(H,16,19)/t11-,13-/m1/s1 ZSTCZWJCLIRCOJ-DGCLKSJQSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Benzazepines (CHEMONTID:0000293) NA (NA) NA (NA) NA (NA) +0396_00011 C12H19NO3 1.44 CC(C)(C)NCC(C1=CC(=CC(=C1)O)O)O InChI=1S/C12H19NO3/c1-12(2,3)13-7-11(16)8-4-9(14)6-10(15)5-8/h4-6,11,13-16H,7H2,1-3H3 XWTYSIMOBUGWOL-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Phenols (CHEMONTID:0000134) Benzenediols (CHEMONTID:0001286) Resorcinols (CHEMONTID:0000137) NA (NA) +0396_00012 C13H21NO3 1.45 CC(C)(C)NCC(C1=CC(=C(C=C1)O)CO)O InChI=1S/C13H21NO3/c1-13(2,3)14-7-12(17)9-4-5-11(16)10(6-9)8-15/h4-6,12,14-17H,7-8H2,1-3H3 NDAUXUAQIAJITI-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Benzyl alcohols (CHEMONTID:0000033) NA (NA) NA (NA) +0396_00013 C17H19NO3 1.48 CN1CC[C@]23[C@@H]4[C@H]1CC5=C2C(=C(C=C5)O)O[C@H]3C(=O)CC4 InChI=1S/C17H19NO3/c1-18-7-6-17-10-3-5-13(20)16(17)21-15-12(19)4-2-9(14(15)17)8-11(10)18/h2,4,10-11,16,19H,3,5-8H2,1H3/t10-,11+,16-,17-/m0/s1 WVLOADHCBXTIJK-YNHQPCIGSA-N Organic compounds (CHEMONTID:0000000) Alkaloids and derivatives (CHEMONTID:0000279) Morphinans (CHEMONTID:0000058) NA (NA) NA (NA) NA (NA) +0396_00014 C12H20N2O3S 1.58 CC(C)NCC(C1=CC=C(C=C1)NS(=O)(=O)C)O InChI=1S/C12H20N2O3S/c1-9(2)13-8-12(15)10-4-6-11(7-5-10)14-18(3,16)17/h4-7,9,12-15H,8H2,1-3H3 ZBMZVLHSJCTVON-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Sulfanilides (CHEMONTID:0000038) NA (NA) NA (NA) +0396_00015 C14H22N2O3 1.62 CC(C)NCC(COC1=CC=C(C=C1)CC(=O)N)O InChI=1S/C14H22N2O3/c1-10(2)16-8-12(17)9-19-13-5-3-11(4-6-13)7-14(15)18/h3-6,10,12,16-17H,7-9H2,1-2H3,(H2,15,18) METKIMKYRPQLGS-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Phenylacetamides (CHEMONTID:0002363) NA (NA) NA (NA) +0396_00016 C9H13NO 1.7 C[C@@H]([C@H](C1=CC=CC=C1)O)N InChI=1S/C9H13NO/c1-7(10)9(11)8-5-3-2-4-6-8/h2-7,9,11H,10H2,1H3/t7-,9+/m0/s1 DLNKOYKMWOXYQA-IONNQARKSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Phenylpropanes (CHEMONTID:0002811) NA (NA) NA (NA) +0396_00017 C4H6N4O3S2 1.78 CC(=O)NC1=NN=C(S1)S(=O)(=O)N InChI=1S/C4H6N4O3S2/c1-2(9)6-3-7-8-4(12-3)13(5,10)11/h1H3,(H2,5,10,11)(H,6,7,9) BZKPWHYZMXOIDC-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Azoles (CHEMONTID:0000436) Thiadiazoles (CHEMONTID:0000093) Thiadiazole sulfonamides (CHEMONTID:0002326) NA (NA) +0396_00018 C9H9N3S 1.84 C1=CC=C(C=C1)C2=C(N=C(S2)N)N InChI=1S/C9H9N3S/c10-8-7(13-9(11)12-8)6-4-2-1-3-5-6/h1-5H,10H2,(H2,11,12) UPOYFZYFGWBUKL-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Azoles (CHEMONTID:0000436) Thiazoles (CHEMONTID:0000095) 2,4,5-trisubstituted thiazoles (CHEMONTID:0002637) NA (NA) +0396_00019 C10H15NO 2 C[C@@H]([C@@H](C1=CC=CC=C1)O)NC InChI=1S/C10H15NO/c1-8(11-2)10(12)9-6-4-3-5-7-9/h3-8,10-12H,1-2H3/t8-,10-/m0/s1 KWGRBVOPPLSCSI-WPRPVWTQSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Phenylpropanes (CHEMONTID:0002811) NA (NA) NA (NA) +0396_00020 C10H15NO 2 C[C@@H]([C@H](C1=CC=CC=C1)O)NC InChI=1S/C10H15NO/c1-8(11-2)10(12)9-6-4-3-5-7-9/h3-8,10-12H,1-2H3/t8-,10+/m0/s1 KWGRBVOPPLSCSI-WCBMZHEXSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Phenylpropanes (CHEMONTID:0002811) NA (NA) NA (NA) +0396_00021 C10H14N2O 2.02 CCN(CC)C(=O)C1=CN=CC=C1 InChI=1S/C10H14N2O/c1-3-12(4-2)10(13)9-6-5-7-11-8-9/h5-8H,3-4H2,1-2H3 NCYVXEGFNDZQCU-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Pyridines and derivatives (CHEMONTID:0000089) Pyridinecarboxylic acids and derivatives (CHEMONTID:0001322) Pyridinecarboxamides (CHEMONTID:0001326) Nicotinamides (CHEMONTID:0002253) +0396_00022 C18H21NO3 2.15 CN1CC[C@]23[C@@H]4[C@H]1CC5=C2C(=C(C=C5)OC)O[C@H]3[C@H](C=C4)O InChI=1S/C18H21NO3/c1-19-8-7-18-11-4-5-13(20)17(18)22-16-14(21-2)6-3-10(15(16)18)9-12(11)19/h3-6,11-13,17,20H,7-9H2,1-2H3/t11-,12+,13-,17-,18-/m0/s1 OROGSEYTTFOCAN-DNJOTXNNSA-N Organic compounds (CHEMONTID:0000000) Alkaloids and derivatives (CHEMONTID:0000279) Morphinans (CHEMONTID:0000058) NA (NA) NA (NA) NA (NA) +0396_00023 C13H16N2O2 2.2 CCC1(CCC(=O)NC1=O)C2=CC=C(C=C2)N InChI=1S/C13H16N2O2/c1-2-13(8-7-11(16)15-12(13)17)9-3-5-10(14)6-4-9/h3-6H,2,7-8,14H2,1H3,(H,15,16,17) ROBVIMPUHSLWNV-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Aniline and substituted anilines (CHEMONTID:0000284) NA (NA) NA (NA) +0396_00024 C11H17NO 2.2 C[C@@H]([C@@H](C1=CC=CC=C1)O)N(C)C InChI=1S/C11H17NO/c1-9(12(2)3)11(13)10-7-5-4-6-8-10/h4-9,11,13H,1-3H3/t9-,11-/m0/s1 FMCGSUUBYTWNDP-ONGXEEELSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Phenylpropanes (CHEMONTID:0002811) NA (NA) NA (NA) +0396_00025 C17H21NO4 2.23 CC(CC1=CC=C(C=C1)O)NCC(C2=CC(=CC(=C2)O)O)O InChI=1S/C17H21NO4/c1-11(6-12-2-4-14(19)5-3-12)18-10-17(22)13-7-15(20)9-16(21)8-13/h2-5,7-9,11,17-22H,6,10H2,1H3 LSLYOANBFKQKPT-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Phenethylamines (CHEMONTID:0000186) Amphetamines and derivatives (CHEMONTID:0000188) NA (NA) +0396_00026 C9H13N 2.37 CC(CC1=CC=CC=C1)N InChI=1S/C9H13N/c1-8(10)7-9-5-3-2-4-6-9/h2-6,8H,7,10H2,1H3 KWTSXDURSIMDCE-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Phenethylamines (CHEMONTID:0000186) Amphetamines and derivatives (CHEMONTID:0000188) NA (NA) +0396_00027 C6H10N4 2.4 C1CCC2=NN=NN2CC1 InChI=1S/C6H10N4/c1-2-4-6-7-8-9-10(6)5-3-1/h1-5H2 CWRVKFFCRWGWCS-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Azepines (CHEMONTID:0000069) NA (NA) NA (NA) NA (NA) +0396_00028 C18H21NO4 2.47 CN1CC[C@]23[C@@H]4C(=O)CC[C@]2([C@H]1CC5=C3C(=C(C=C5)OC)O4)O InChI=1S/C18H21NO4/c1-19-8-7-17-14-10-3-4-12(22-2)15(14)23-16(17)11(20)5-6-18(17,21)13(19)9-10/h3-4,13,16,21H,5-9H2,1-2H3/t13-,16+,17+,18-/m1/s1 BRUQQQPBMZOVGD-XFKAJCMBSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Phenanthrenes and derivatives (CHEMONTID:0000025) NA (NA) NA (NA) NA (NA) +0396_00029 C10H13NO2 2.5 CC(CC1=CC2=C(C=C1)OCO2)N InChI=1S/C10H13NO2/c1-7(11)4-8-2-3-9-10(5-8)13-6-12-9/h2-3,5,7H,4,6,11H2,1H3 NGBBVGZWCFBOGO-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Benzodioxoles (CHEMONTID:0000296) NA (NA) NA (NA) NA (NA) +0396_00030 C11H15NO 2.51 CC1C(OCCN1)C2=CC=CC=C2 InChI=1S/C11H15NO/c1-9-11(13-8-7-12-9)10-5-3-2-4-6-10/h2-6,9,11-12H,7-8H2,1H3 OOBHFESNSZDWIU-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Oxazinanes (CHEMONTID:0000107) Morpholines (CHEMONTID:0000392) Phenylmorpholines (CHEMONTID:0000370) NA (NA) +0396_00031 C12H17NO 2.55 C[C@H]1[C@@H](OCCN1C)C2=CC=CC=C2 InChI=1S/C12H17NO/c1-10-12(14-9-8-13(10)2)11-6-4-3-5-7-11/h3-7,10,12H,8-9H2,1-2H3/t10-,12+/m0/s1 MFOCDFTXLCYLKU-CMPLNLGQSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Oxazinanes (CHEMONTID:0000107) Morpholines (CHEMONTID:0000392) Phenylmorpholines (CHEMONTID:0000370) NA (NA) +0396_00032 C10H15N 2.57 CC(CNC)C1=CC=CC=C1 InChI=1S/C10H15N/c1-9(8-11-2)10-6-4-3-5-7-10/h3-7,9,11H,8H2,1-2H3 AUFSOOYCQYDGES-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Phenylpropylamines (CHEMONTID:0000187) NA (NA) NA (NA) +0396_00033 C10H15N 2.59 C[C@@H](CC1=CC=CC=C1)NC InChI=1S/C10H15N/c1-9(11-2)8-10-6-4-3-5-7-10/h3-7,9,11H,8H2,1-2H3/t9-/m0/s1 MYWUZJCMWCOHBA-VIFPVBQESA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Phenethylamines (CHEMONTID:0000186) Amphetamines and derivatives (CHEMONTID:0000188) NA (NA) +0396_00034 C16H24N2O3 2.65 CC(C)(C)NCC(COC1=CC=CC2=C1CCC(=O)N2)O InChI=1S/C16H24N2O3/c1-16(2,3)17-9-11(19)10-21-14-6-4-5-13-12(14)7-8-15(20)18-13/h4-6,11,17,19H,7-10H2,1-3H3,(H,18,20) LWAFSWPYPHEXKX-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Quinolines and derivatives (CHEMONTID:0001253) Hydroquinolines (CHEMONTID:0001715) NA (NA) NA (NA) +0396_00035 C9H8N2O2 2.7 C1=CC=C(C=C1)C2C(=O)NC(=N)O2 InChI=1S/C9H8N2O2/c10-9-11-8(12)7(13-9)6-4-2-1-3-5-6/h1-5,7H,(H2,10,11,12) NRNCYVBFPDDJNE-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) NA (NA) NA (NA) NA (NA) +0396_00036 C13H19NO 2.73 CCN(CC)C(C)C(=O)C1=CC=CC=C1 InChI=1S/C13H19NO/c1-4-14(5-2)11(3)13(15)12-9-7-6-8-10-12/h6-11H,4-5H2,1-3H3 XXEPPPIWZFICOJ-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbonyl compounds (CHEMONTID:0001831) Ketones (CHEMONTID:0000118) Aryl ketones (CHEMONTID:0003670) +0396_00037 C11H15NO2 2.73 CC(CC1=CC2=C(C=C1)OCO2)NC InChI=1S/C11H15NO2/c1-8(12-2)5-9-3-4-10-11(6-9)14-7-13-10/h3-4,6,8,12H,5,7H2,1-2H3 SHXWCVYOXRDMCX-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Benzodioxoles (CHEMONTID:0000296) NA (NA) NA (NA) NA (NA) +0396_00038 C14H20N2O2 2.74 CC(C)NCC(COC1=CC=CC2=C1C=CN2)O InChI=1S/C14H20N2O2/c1-10(2)16-8-11(17)9-18-14-5-3-4-13-12(14)6-7-15-13/h3-7,10-11,15-17H,8-9H2,1-2H3 JZQKKSLKJUAGIC-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Indoles and derivatives (CHEMONTID:0000211) Indoles (CHEMONTID:0002497) NA (NA) NA (NA) +0396_00039 C11H17N 2.76 CC(CC1=CC=CC=C1)N(C)C InChI=1S/C11H17N/c1-10(12(2)3)9-11-7-5-4-6-8-11/h4-8,10H,9H2,1-3H3 OBDSVYOSYSKVMX-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Phenethylamines (CHEMONTID:0000186) Amphetamines and derivatives (CHEMONTID:0000188) NA (NA) +0396_00040 C12H16N2 2.77 CC(CC1=CC=CC=C1)NCCC#N InChI=1S/C12H16N2/c1-11(14-9-5-8-13)10-12-6-3-2-4-7-12/h2-4,6-7,11,14H,5,9-10H2,1H3 IQUFSXIQAFPIMR-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Phenethylamines (CHEMONTID:0000186) Amphetamines and derivatives (CHEMONTID:0000188) NA (NA) +0396_00041 C17H27NO4 2.81 CC(C)(C)NCC(COC1=CC=CC2=C1C[C@@H]([C@@H](C2)O)O)O InChI=1S/C17H27NO4/c1-17(2,3)18-9-12(19)10-22-16-6-4-5-11-7-14(20)15(21)8-13(11)16/h4-6,12,14-15,18-21H,7-10H2,1-3H3/t12?,14-,15+/m1/s1 VWPOSFSPZNDTMJ-UCWKZMIHSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Tetralins (CHEMONTID:0000048) NA (NA) NA (NA) NA (NA) +0396_00042 C7H17N 2.87 CCC(C)CC(C)N InChI=1S/C7H17N/c1-4-6(2)5-7(3)8/h6-7H,4-5,8H2,1-3H3 YAHRDLICUYEDAU-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic nitrogen compounds (CHEMONTID:0004707) Organonitrogen compounds (CHEMONTID:0000278) Amines (CHEMONTID:0002449) Primary amines (CHEMONTID:0002450) Monoalkylamines (CHEMONTID:0000469) +0396_00043 C10H15N 2.91 CC(C)(CC1=CC=CC=C1)N InChI=1S/C10H15N/c1-10(2,11)8-9-6-4-3-5-7-9/h3-7H,8,11H2,1-2H3 DHHVAGZRUROJKS-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Phenethylamines (CHEMONTID:0000186) Amphetamines and derivatives (CHEMONTID:0000188) NA (NA) +0396_00044 C12H11N7 3 C1=CC=C(C=C1)C2=NC3=C(N=C(N=C3N=C2N)N)N InChI=1S/C12H11N7/c13-9-7(6-4-2-1-3-5-6)16-8-10(14)18-12(15)19-11(8)17-9/h1-5H,(H6,13,14,15,17,18,19) FNYLWPVRPXGIIP-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Pteridines and derivatives (CHEMONTID:0000109) NA (NA) NA (NA) NA (NA) +0396_00045 C21H22N2O2 3.01 C1CN2CC3=CCO[C@H]4CC(=O)N5[C@H]6[C@H]4[C@H]3C[C@H]2[C@@]61C7=CC=CC=C75 InChI=1S/C21H22N2O2/c24-18-10-16-19-13-9-17-21(6-7-22(17)11-12(13)5-8-25-16)14-3-1-2-4-15(14)23(18)20(19)21/h1-5,13,16-17,19-20H,6-11H2/t13-,16-,17-,19-,20-,21+/m0/s1 QMGVPVSNSZLJIA-FVWCLLPLSA-N Organic compounds (CHEMONTID:0000000) Alkaloids and derivatives (CHEMONTID:0000279) Strychnos alkaloids (CHEMONTID:0002749) NA (NA) NA (NA) NA (NA) +0396_00046 C11H17N 3.14 CC(C)(CC1=CC=CC=C1)NC InChI=1S/C11H17N/c1-11(2,12-3)9-10-7-5-4-6-8-10/h4-8,12H,9H2,1-3H3 RXQCGGRTAILOIN-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Phenethylamines (CHEMONTID:0000186) Amphetamines and derivatives (CHEMONTID:0000188) NA (NA) +0396_00047 C7H17N 3.17 CCCCCC(C)N InChI=1S/C7H17N/c1-3-4-5-6-7(2)8/h7H,3-6,8H2,1-2H3 VSRBKQFNFZQRBM-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic nitrogen compounds (CHEMONTID:0004707) Organonitrogen compounds (CHEMONTID:0000278) Amines (CHEMONTID:0002449) Primary amines (CHEMONTID:0002450) Monoalkylamines (CHEMONTID:0000469) +0396_00048 C10H15N 3.25 CC1=CC=CC=C1CC(C)N InChI=1S/C10H15N/c1-8-5-3-4-6-10(8)7-9(2)11/h3-6,9H,7,11H2,1-2H3 ZEMQBDFHXOOXLY-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Phenethylamines (CHEMONTID:0000186) Amphetamines and derivatives (CHEMONTID:0000188) NA (NA) +0396_00049 C13H17NO2 3.25 C1CCNC(C1)C(C2=CC=CC=C2)C(=O)O InChI=1S/C13H17NO2/c15-13(16)12(10-6-2-1-3-7-10)11-8-4-5-9-14-11/h1-3,6-7,11-12,14H,4-5,8-9H2,(H,15,16) INGSNVSERUZOAK-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic nitrogen compounds (CHEMONTID:0004707) Organonitrogen compounds (CHEMONTID:0000278) Amines (CHEMONTID:0002449) Aralkylamines (CHEMONTID:0003899) NA (NA) +0396_00050 C11H17NO 3.3 CC(CC1=CC=CC=C1OC)NC InChI=1S/C11H17NO/c1-9(12-2)8-10-6-4-5-7-11(10)13-3/h4-7,9,12H,8H2,1-3H3 OEHAYUOVELTAPG-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Phenethylamines (CHEMONTID:0000186) Amphetamines and derivatives (CHEMONTID:0000188) NA (NA) +0396_00051 C16H19NO4 3.31 CN1[C@H]2CC[C@@H]1[C@H]([C@H](C2)OC(=O)C3=CC=CC=C3)C(=O)O InChI=1S/C16H19NO4/c1-17-11-7-8-12(17)14(15(18)19)13(9-11)21-16(20)10-5-3-2-4-6-10/h2-6,11-14H,7-9H2,1H3,(H,18,19)/t11-,12+,13-,14+/m0/s1 GVGYEFKIHJTNQZ-RFQIPJPRSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Benzoic acids and derivatives (CHEMONTID:0000176) Benzoic acid esters (CHEMONTID:0001350) NA (NA) +0396_00052 C13H17N 3.38 C[C@H](CC1=CC=CC=C1)N(C)CC#C InChI=1S/C13H17N/c1-4-10-14(3)12(2)11-13-8-6-5-7-9-13/h1,5-9,12H,10-11H2,2-3H3/t12-/m1/s1 MEZLKOACVSPNER-GFCCVEGCSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Phenethylamines (CHEMONTID:0000186) Amphetamines and derivatives (CHEMONTID:0000188) NA (NA) +0396_00053 C10H15N 3.45 CC1=CC=C(C=C1)CC(C)N InChI=1S/C10H15N/c1-8-3-5-10(6-4-8)7-9(2)11/h3-6,9H,7,11H2,1-2H3 ZDHZDWSHLNBTEB-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Phenethylamines (CHEMONTID:0000186) Amphetamines and derivatives (CHEMONTID:0000188) NA (NA) +0396_00054 C9H19N 3.6 CC(CCC=C(C)C)NC InChI=1S/C9H19N/c1-8(2)6-5-7-9(3)10-4/h6,9-10H,5,7H2,1-4H3 XVQUOJBERHHONY-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic nitrogen compounds (CHEMONTID:0004707) Organonitrogen compounds (CHEMONTID:0000278) Amines (CHEMONTID:0002449) Secondary amines (CHEMONTID:0002451) Dialkylamines (CHEMONTID:0002228) +0396_00055 C13H24N4O3S 3.62 CC(C)(C)NC[C@@H](COC1=NSN=C1N2CCOCC2)O InChI=1S/C13H24N4O3S/c1-13(2,3)14-8-10(18)9-20-12-11(15-21-16-12)17-4-6-19-7-5-17/h10,14,18H,4-9H2,1-3H3/t10-/m0/s1 BLJRIMJGRPQVNF-JTQLQIEISA-N Organic compounds (CHEMONTID:0000000) Organic nitrogen compounds (CHEMONTID:0004707) Organonitrogen compounds (CHEMONTID:0000278) Amines (CHEMONTID:0002449) Tertiary amines (CHEMONTID:0002452) Tertiary alkylarylamines (CHEMONTID:0002454) +0396_00056 C18H28N2O4 3.71 CCCC(=O)NC1=CC(=C(C=C1)OCC(CNC(C)C)O)C(=O)C InChI=1S/C18H28N2O4/c1-5-6-18(23)20-14-7-8-17(16(9-14)13(4)21)24-11-15(22)10-19-12(2)3/h7-9,12,15,19,22H,5-6,10-11H2,1-4H3,(H,20,23) GOEMGAFJFRBGGG-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbonyl compounds (CHEMONTID:0001831) Ketones (CHEMONTID:0000118) Aryl ketones (CHEMONTID:0003670) +0396_00057 C15H25NO3 3.81 CC(C)NCC(COC1=CC=C(C=C1)CCOC)O InChI=1S/C15H25NO3/c1-12(2)16-10-14(17)11-19-15-6-4-13(5-7-15)8-9-18-3/h4-7,12,14,16-17H,8-11H2,1-3H3 IUBSYMUCCVWXPE-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Phenols (CHEMONTID:0000134) Tyrosols and derivatives (CHEMONTID:0000139) NA (NA) NA (NA) +0396_00058 C12H14N2O2 3.86 C1C(CN(C1=O)CC(=O)N)C2=CC=CC=C2 InChI=1S/C12H14N2O2/c13-11(15)8-14-7-10(6-12(14)16)9-4-2-1-3-5-9/h1-5,10H,6-8H2,(H2,13,15) LYONXVJRBWWGQO-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Pyrrolidines (CHEMONTID:0000218) Phenylpyrrolidines (CHEMONTID:0002336) NA (NA) NA (NA) +0396_00059 C14H19NO2 3.9 COC(=O)C(C1CCCCN1)C2=CC=CC=C2 InChI=1S/C14H19NO2/c1-17-14(16)13(11-7-3-2-4-8-11)12-9-5-6-10-15-12/h2-4,7-8,12-13,15H,5-6,9-10H2,1H3 DUGOZIWVEXMGBE-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic nitrogen compounds (CHEMONTID:0004707) Organonitrogen compounds (CHEMONTID:0000278) Amines (CHEMONTID:0002449) Aralkylamines (CHEMONTID:0003899) NA (NA) +0396_00060 C19H24N2O4 3.94 CC(CC1=CC=C(C=C1)OC)NCC(C2=CC(=C(C=C2)O)NC=O)O InChI=1S/C19H24N2O4/c1-13(9-14-3-6-16(25-2)7-4-14)20-11-19(24)15-5-8-18(23)17(10-15)21-12-22/h3-8,10,12-13,19-20,23-24H,9,11H2,1-2H3,(H,21,22) BPZSYCZIITTYBL-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Phenethylamines (CHEMONTID:0000186) Amphetamines and derivatives (CHEMONTID:0000188) NA (NA) +0396_00061 C17H25NO3 4 CC(C)(C)NCC(COC1=CC=CC2=C1CCCC2=O)O InChI=1S/C17H25NO3/c1-17(2,3)18-10-12(19)11-21-16-9-5-6-13-14(16)7-4-8-15(13)20/h5-6,9,12,18-19H,4,7-8,10-11H2,1-3H3 IXHBTMCLRNMKHZ-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Tetralins (CHEMONTID:0000048) NA (NA) NA (NA) NA (NA) +0396_00062 C18H23N5O2 4.01 CC(CC1=CC=CC=C1)NCCN2C=NC3=C2C(=O)N(C(=O)N3C)C InChI=1S/C18H23N5O2/c1-13(11-14-7-5-4-6-8-14)19-9-10-23-12-20-16-15(23)17(24)22(3)18(25)21(16)2/h4-8,12-13,19H,9-11H2,1-3H3 NMCHYWGKBADVMK-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Imidazopyrimidines (CHEMONTID:0001797) Purines and purine derivatives (CHEMONTID:0000245) Xanthines (CHEMONTID:0000247) NA (NA) +0396_00063 C16H25NO4 4.31 CC(C)NCC(COC1=CC=C(C=C1)CCC(=O)OC)O InChI=1S/C16H25NO4/c1-12(2)17-10-14(18)11-21-15-7-4-13(5-8-15)6-9-16(19)20-3/h4-5,7-8,12,14,17-18H,6,9-11H2,1-3H3 AQNDDEOPVVGCPG-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Phenol ethers (CHEMONTID:0002341) NA (NA) NA (NA) NA (NA) +0396_00064 C10H21N 4.4 CC(CC1CCCCC1)NC InChI=1S/C10H21N/c1-9(11-2)8-10-6-4-3-5-7-10/h9-11H,3-8H2,1-2H3 JCRIVQIOJSSCQD-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic nitrogen compounds (CHEMONTID:0004707) Organonitrogen compounds (CHEMONTID:0000278) Amines (CHEMONTID:0002449) Secondary amines (CHEMONTID:0002451) Dialkylamines (CHEMONTID:0002228) +0396_00065 C15H21NO2 4.43 CCOC(=O)C1(CCN(CC1)C)C2=CC=CC=C2 InChI=1S/C15H21NO2/c1-3-18-14(17)15(9-11-16(2)12-10-15)13-7-5-4-6-8-13/h4-8H,3,9-12H2,1-2H3 XADCESSVHJOZHK-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Piperidines (CHEMONTID:0000195) Phenylpiperidines (CHEMONTID:0000303) NA (NA) NA (NA) +0396_00066 C20H33N3O4 4.46 CCN(CC)C(=O)NC1=CC(=C(C=C1)OCC(CNC(C)(C)C)O)C(=O)C InChI=1S/C20H33N3O4/c1-7-23(8-2)19(26)22-15-9-10-18(17(11-15)14(3)24)27-13-16(25)12-21-20(4,5)6/h9-11,16,21,25H,7-8,12-13H2,1-6H3,(H,22,26) JOATXPAWOHTVSZ-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbonyl compounds (CHEMONTID:0001831) Ketones (CHEMONTID:0000118) Aryl ketones (CHEMONTID:0003670) +0396_00067 C15H19NO 4.46 CC(CC1=CC=CC=C1)N(C)CC2=CC=CO2 InChI=1S/C15H19NO/c1-13(11-14-7-4-3-5-8-14)16(2)12-15-9-6-10-17-15/h3-10,13H,11-12H2,1-2H3 DLGIIZAHQPTVCJ-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Phenethylamines (CHEMONTID:0000186) Amphetamines and derivatives (CHEMONTID:0000188) NA (NA) +0396_00068 C12H22N2O2 4.55 CCC(C(=O)N(C)C)N(CC)C(=O)/C=C/C InChI=1S/C12H22N2O2/c1-6-9-11(15)14(8-3)10(7-2)12(16)13(4)5/h6,9-10H,7-8H2,1-5H3/b9-6+ LSAMUAYPDHUBQD-RMKNXTFCSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0396_00069 C18H29N3O5 4.59 CC(C)(C)NCC(C1=CC(=CC(=C1)OC(=O)N(C)C)OC(=O)N(C)C)O InChI=1S/C18H29N3O5/c1-18(2,3)19-11-15(22)12-8-13(25-16(23)20(4)5)10-14(9-12)26-17(24)21(6)7/h8-10,15,19,22H,11H2,1-7H3 ANZXOIAKUNOVQU-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Phenoxy compounds (CHEMONTID:0004742) NA (NA) NA (NA) +0396_00070 C15H23NO3 4.66 CC(C)NCC(COC1=CC=CC=C1OCC=C)O InChI=1S/C15H23NO3/c1-4-9-18-14-7-5-6-8-15(14)19-11-13(17)10-16-12(2)3/h4-8,12-13,16-17H,1,9-11H2,2-3H3 CEMAWMOMDPGJMB-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Phenol ethers (CHEMONTID:0002341) NA (NA) NA (NA) NA (NA) +0396_00071 C18H21NO 4.75 C1CCNC(C1)C(C2=CC=CC=C2)(C3=CC=CC=C3)O InChI=1S/C18H21NO/c20-18(15-9-3-1-4-10-15,16-11-5-2-6-12-16)17-13-7-8-14-19-17/h1-6,9-12,17,19-20H,7-8,13-14H2 XSWHNYGMWWVAIE-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Diphenylmethanes (CHEMONTID:0000369) NA (NA) NA (NA) +0396_00072 C14H16N2O3 4.76 C1=CC=C2C(=C1)C=CC=C2OCC(C/C(=N\O)/N)O InChI=1S/C14H16N2O3/c15-14(16-18)8-11(17)9-19-13-7-3-5-10-4-1-2-6-12(10)13/h1-7,11,17-18H,8-9H2,(H2,15,16) UPZVYDSBLFNMLK-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Naphthalenes (CHEMONTID:0000023) NA (NA) NA (NA) NA (NA) +0396_00073 C12H17NO3 4.77 CCN(CC)C(=O)C1=CC(=C(C=C1)O)OC InChI=1S/C12H17NO3/c1-4-13(5-2)12(15)9-6-7-10(14)11(8-9)16-3/h6-8,14H,4-5H2,1-3H3 BQJODPIMMWWMFC-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Phenols (CHEMONTID:0000134) Methoxyphenols (CHEMONTID:0000190) NA (NA) NA (NA) +0396_00074 C12H12N2O2 4.84 C1CC1N=C2NC(=O)C(O2)C3=CC=CC=C3 InChI=1S/C12H12N2O2/c15-11-10(8-4-2-1-3-5-8)16-12(14-11)13-9-6-7-9/h1-5,9-10H,6-7H2,(H,13,14,15) DNRKTAYPGADPGW-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) NA (NA) NA (NA) NA (NA) +0396_00075 C15H21N 4.97 CCNC1C2CCC(C2)C1C3=CC=CC=C3 InChI=1S/C15H21N/c1-2-16-15-13-9-8-12(10-13)14(15)11-6-4-3-5-7-11/h3-7,12-16H,2,8-10H2,1H3 IKFBPFGUINLYQI-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Prenol lipids (CHEMONTID:0000259) Monoterpenoids (CHEMONTID:0001549) Bicyclic monoterpenoids (CHEMONTID:0001564) NA (NA) +0396_00076 C18H31NO4 5.03 CC(C)NCC(COC1=CC=C(C=C1)COCCOC(C)C)O InChI=1S/C18H31NO4/c1-14(2)19-11-17(20)13-23-18-7-5-16(6-8-18)12-21-9-10-22-15(3)4/h5-8,14-15,17,19-20H,9-13H2,1-4H3 VHYCDWMUTMEGQY-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Benzylethers (CHEMONTID:0002542) NA (NA) NA (NA) +0396_00077 C19H27NO 5.07 C[C@H]1[C@H]2CC3=C([C@@]1(CCN2CC=C(C)C)C)C=C(C=C3)O InChI=1S/C19H27NO/c1-13(2)7-9-20-10-8-19(4)14(3)18(20)11-15-5-6-16(21)12-17(15)19/h5-7,12,14,18,21H,8-11H2,1-4H3/t14-,18+,19+/m0/s1 VOKSWYLNZZRQPF-GDIGMMSISA-N Organic compounds (CHEMONTID:0000000) Alkaloids and derivatives (CHEMONTID:0000279) 6,7-benzomorphans (CHEMONTID:0004131) 2,6-dimethyl-3-benzazocines (CHEMONTID:0004823) NA (NA) NA (NA) +0396_00078 C15H23N 5.09 CCCC(CC1=CC=CC=C1)N2CCCC2 InChI=1S/C15H23N/c1-2-8-15(16-11-6-7-12-16)13-14-9-4-3-5-10-14/h3-5,9-10,15H,2,6-8,11-13H2,1H3 OJCPSBCUMRIPFL-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Phenethylamines (CHEMONTID:0000186) Amphetamines and derivatives (CHEMONTID:0000188) NA (NA) +0396_00079 C19H24N2O3 5.1 CC(CCC1=CC=CC=C1)NCC(C2=CC(=C(C=C2)O)C(=O)N)O InChI=1S/C19H24N2O3/c1-13(7-8-14-5-3-2-4-6-14)21-12-18(23)15-9-10-17(22)16(11-15)19(20)24/h2-6,9-11,13,18,21-23H,7-8,12H2,1H3,(H2,20,24) SGUAFYQXFOLMHL-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Benzoic acids and derivatives (CHEMONTID:0000176) Hydroxybenzoic acid derivatives (CHEMONTID:0001248) Salicylic acid and derivatives (CHEMONTID:0000487) +0396_00080 C17H21N 5.59 C[C@@H](CC1=CC=CC=C1)N(C)CC2=CC=CC=C2 InChI=1S/C17H21N/c1-15(13-16-9-5-3-6-10-16)18(2)14-17-11-7-4-8-12-17/h3-12,15H,13-14H2,1-2H3/t15-/m0/s1 YXKTVDFXDRQTKV-HNNXBMFYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Phenethylamines (CHEMONTID:0000186) Amphetamines and derivatives (CHEMONTID:0000188) NA (NA) +0396_00081 C17H27NO4 5.62 CC1=CC(=C(C(=C1OC(=O)C)C)C)OCC(CNC(C)C)O InChI=1S/C17H27NO4/c1-10(2)18-8-15(20)9-21-16-7-11(3)17(22-14(6)19)13(5)12(16)4/h7,10,15,18,20H,8-9H2,1-6H3 BQIPXWYNLPYNHW-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Phenol esters (CHEMONTID:0002319) NA (NA) NA (NA) NA (NA) +0396_00082 C15H15NO3S 5.7 C1=CC=C(C=C1)C(C2=CC=CC=C2)S(=O)CC(=O)NO InChI=1S/C15H15NO3S/c17-14(16-18)11-20(19)15(12-7-3-1-4-8-12)13-9-5-2-6-10-13/h1-10,15,18H,11H2,(H,16,17) CGNMLOKEMNBUAI-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Diphenylmethanes (CHEMONTID:0000369) NA (NA) NA (NA) +0396_00083 C16H21NO2 5.78 CC(C)NCC(COC1=CC=CC2=CC=CC=C21)O InChI=1S/C16H21NO2/c1-12(2)17-10-14(18)11-19-16-9-5-7-13-6-3-4-8-15(13)16/h3-9,12,14,17-18H,10-11H2,1-2H3 AQHHHDLHHXJYJD-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Naphthalenes (CHEMONTID:0000023) NA (NA) NA (NA) NA (NA) +0396_00084 C13H24N2O2 5.92 CCCN(C(CC)C(=O)N(C)C)C(=O)/C=C/C InChI=1S/C13H24N2O2/c1-6-9-12(16)15(10-7-2)11(8-3)13(17)14(4)5/h6,9,11H,7-8,10H2,1-5H3/b9-6+ CYZWCBZIBJLKCV-RMKNXTFCSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0396_00085 C15H23NO2 5.93 CC(C)NCC(COC1=CC=CC=C1CC=C)O InChI=1S/C15H23NO2/c1-4-7-13-8-5-6-9-15(13)18-11-14(17)10-16-12(2)3/h4-6,8-9,12,14,16-17H,1,7,10-11H2,2-3H3 PAZJSJFMUHDSTF-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Phenol ethers (CHEMONTID:0002341) NA (NA) NA (NA) NA (NA) +0396_00086 C15H15NO2S 6.01 C1=CC=C(C=C1)C(C2=CC=CC=C2)S(=O)CC(=O)N InChI=1S/C15H15NO2S/c16-14(17)11-19(18)15(12-7-3-1-4-8-12)13-9-5-2-6-10-13/h1-10,15H,11H2,(H2,16,17) YFGHCGITMMYXAQ-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Diphenylmethanes (CHEMONTID:0000369) NA (NA) NA (NA) +0396_00087 C22H28N2O 6.01 CCC(=O)N(C1CCN(CC1)CCC2=CC=CC=C2)C3=CC=CC=C3 InChI=1S/C22H28N2O/c1-2-22(25)24(20-11-7-4-8-12-20)21-14-17-23(18-15-21)16-13-19-9-5-3-6-10-19/h3-12,21H,2,13-18H2,1H3 PJMPHNIQZUBGLI-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Piperidines (CHEMONTID:0000195) Fentanyls (CHEMONTID:0000372) NA (NA) NA (NA) +0396_00088 C16H20N4O3S 6.02 CC1=CC(=CC=C1)NC2=C(C=NC=C2)S(=O)(=O)NC(=O)NC(C)C InChI=1S/C16H20N4O3S/c1-11(2)18-16(21)20-24(22,23)15-10-17-8-7-14(15)19-13-6-4-5-12(3)9-13/h4-11H,1-3H3,(H,17,19)(H2,18,20,21) NGBFQHCMQULJNZ-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Pyridines and derivatives (CHEMONTID:0000089) Pyridinesulfonamides (CHEMONTID:0001861) NA (NA) NA (NA) +0396_00089 C18H29NO3 6.11 CC(C)NCC(COC1=CC=C(C=C1)CCOCC2CC2)O InChI=1S/C18H29NO3/c1-14(2)19-11-17(20)13-22-18-7-5-15(6-8-18)9-10-21-12-16-3-4-16/h5-8,14,16-17,19-20H,3-4,9-13H2,1-2H3 NWIUTZDMDHAVTP-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Phenols (CHEMONTID:0000134) Tyrosols and derivatives (CHEMONTID:0000139) NA (NA) NA (NA) +0396_00090 C21H26O5 6.12 C[C@]12CC(=O)[C@H]3[C@H]([C@@H]1CC[C@@]2(C(=O)CO)O)CCC4=CC(=O)C=C[C@]34C InChI=1S/C21H26O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h5,7,9,14-15,18,22,26H,3-4,6,8,10-11H2,1-2H3/t14-,15-,18+,19-,20-,21-/m0/s1 XOFYZVNMUHMLCC-ZPOLXVRWSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Steroids and steroid derivatives (CHEMONTID:0000258) Hydroxysteroids (CHEMONTID:0001295) 21-hydroxysteroids (CHEMONTID:0003095) NA (NA) +0396_00091 C21H28O5 6.15 C[C@]12C[C@@H]([C@H]3[C@H]([C@@H]1CC[C@@]2(C(=O)CO)O)CCC4=CC(=O)C=C[C@]34C)O InChI=1S/C21H28O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h5,7,9,14-16,18,22,24,26H,3-4,6,8,10-11H2,1-2H3/t14-,15-,16-,18+,19-,20-,21-/m0/s1 OIGNJSKKLXVSLS-VWUMJDOOSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Steroids and steroid derivatives (CHEMONTID:0000258) Hydroxysteroids (CHEMONTID:0001295) 21-hydroxysteroids (CHEMONTID:0003095) NA (NA) +0396_00092 C21H30O5 6.23 C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@H]2[C@H](C[C@]4([C@H]3CC[C@@]4(C(=O)CO)O)C)O InChI=1S/C21H30O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h9,14-16,18,22,24,26H,3-8,10-11H2,1-2H3/t14-,15-,16-,18+,19-,20-,21-/m0/s1 JYGXADMDTFJGBT-VWUMJDOOSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Steroids and steroid derivatives (CHEMONTID:0000258) Hydroxysteroids (CHEMONTID:0001295) 21-hydroxysteroids (CHEMONTID:0003095) NA (NA) +0396_00093 C21H28O5 6.31 C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@H]2C(=O)C[C@]4([C@H]3CC[C@@]4(C(=O)CO)O)C InChI=1S/C21H28O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h9,14-15,18,22,26H,3-8,10-11H2,1-2H3/t14-,15-,18+,19-,20-,21-/m0/s1 MFYSYFVPBJMHGN-ZPOLXVRWSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Steroids and steroid derivatives (CHEMONTID:0000258) Hydroxysteroids (CHEMONTID:0001295) 21-hydroxysteroids (CHEMONTID:0003095) NA (NA) +0396_00094 C24H31N3O 6.48 CC(C)C1=C(N(N(C1=O)C2=CC=CC=C2)C)CN(C)C(C)CC3=CC=CC=C3 InChI=1S/C24H31N3O/c1-18(2)23-22(17-25(4)19(3)16-20-12-8-6-9-13-20)26(5)27(24(23)28)21-14-10-7-11-15-21/h6-15,18-19H,16-17H2,1-5H3 GNUXVOXXWGNPIV-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Azoles (CHEMONTID:0000436) Pyrazoles (CHEMONTID:0000087) Phenylpyrazoles (CHEMONTID:0002019) NA (NA) +0396_00095 C29H41NO4 6.55 C[C@]([C@H]1C[C@@]23CC[C@@]1([C@H]4[C@@]25CCN([C@@H]3CC6=C5C(=C(C=C6)O)O4)CC7CC7)OC)(C(C)(C)C)O InChI=1S/C29H41NO4/c1-25(2,3)26(4,32)20-15-27-10-11-29(20,33-5)24-28(27)12-13-30(16-17-6-7-17)21(27)14-18-8-9-19(31)23(34-24)22(18)28/h8-9,17,20-21,24,31-32H,6-7,10-16H2,1-5H3/t20-,21-,24-,26+,27-,28+,29-/m1/s1 RMRJXGBAOAMLHD-IHFGGWKQSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Phenanthrenes and derivatives (CHEMONTID:0000025) NA (NA) NA (NA) NA (NA) +0396_00096 C19H24O3 6.56 C[C@]12CC[C@H]3[C@H]([C@@H]1CCC(=O)O2)CCC4=CC(=O)C=C[C@]34C InChI=1S/C19H24O3/c1-18-9-7-13(20)11-12(18)3-4-14-15(18)8-10-19(2)16(14)5-6-17(21)22-19/h7,9,11,14-16H,3-6,8,10H2,1-2H3/t14-,15+,16+,18+,19+/m1/s1 BPEWUONYVDABNZ-DZBHQSCQSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Naphthopyrans (CHEMONTID:0001640) NA (NA) NA (NA) NA (NA) +0396_00097 C28H27NO4S 6.58 C1CCN(CC1)CCOC2=CC=C(C=C2)C(=O)C3=C(SC4=C3C=CC(=C4)O)C5=CC=C(C=C5)O InChI=1S/C28H27NO4S/c30-21-8-4-20(5-9-21)28-26(24-13-10-22(31)18-25(24)34-28)27(32)19-6-11-23(12-7-19)33-17-16-29-14-2-1-3-15-29/h4-13,18,30-31H,1-3,14-17H2 GZUITABIAKMVPG-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbonyl compounds (CHEMONTID:0001831) Ketones (CHEMONTID:0000118) Aryl ketones (CHEMONTID:0003670) +0396_00098 C15H14O3S 6.69 C1=CC=C(C=C1)C(C2=CC=CC=C2)S(=O)CC(=O)O InChI=1S/C15H14O3S/c16-14(17)11-19(18)15(12-7-3-1-4-8-12)13-9-5-2-6-10-13/h1-10,15H,11H2,(H,16,17) QARQPIWTMBRJFX-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Diphenylmethanes (CHEMONTID:0000369) NA (NA) NA (NA) +0396_00099 C21H32N2O2 6.7 C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@]2(C)O)CC[C@@H]4[C@@]3(CC5=C(C4)NNC5=O)C InChI=1S/C21H32N2O2/c1-19-11-14-17(22-23-18(14)24)10-12(19)4-5-13-15(19)6-8-20(2)16(13)7-9-21(20,3)25/h12-13,15-16,25H,4-11H2,1-3H3,(H2,22,23,24)/t12-,13+,15-,16-,19-,20-,21-/m0/s1 SWPAIUOYLTYQKK-YEZTZDHTSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Steroids and steroid derivatives (CHEMONTID:0000258) Estrane steroids (CHEMONTID:0001466) NA (NA) NA (NA) +0396_00100 C21H32N2O2 6.7 C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@]2(C)O)CC[C@@H]4[C@@]3(CC5=C([C@@H]4O)NN=C5)C InChI=1S/C21H32N2O2/c1-19-10-12-11-22-23-17(12)18(24)16(19)5-4-13-14(19)6-8-20(2)15(13)7-9-21(20,3)25/h11,13-16,18,24-25H,4-10H2,1-3H3,(H,22,23)/t13-,14+,15+,16+,18-,19-,20+,21+/m1/s1 OCUSYXNRARMJHS-SUVJOWDWSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Steroids and steroid derivatives (CHEMONTID:0000258) Estrane steroids (CHEMONTID:0001466) NA (NA) NA (NA) +0396_00101 C24H30O6 6.75 C[C@]12CCC(=O)C=C1C[C@H]([C@@H]3[C@]24[C@H](O4)C[C@]5([C@H]3CC[C@@]56CCC(=O)O6)C)C(=O)OC InChI=1S/C24H30O6/c1-21-7-4-14(25)10-13(21)11-15(20(27)28-3)19-16-5-8-23(9-6-18(26)30-23)22(16,2)12-17-24(19,21)29-17/h10,15-17,19H,4-9,11-12H2,1-3H3/t15-,16+,17-,19+,21+,22+,23-,24-/m1/s1 JUKPWJGBANNWMW-VWBFHTRKSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Steroids and steroid derivatives (CHEMONTID:0000258) Steroid lactones (CHEMONTID:0001125) Spironolactones and derivatives (CHEMONTID:0001807) NA (NA) +0396_00102 C22H30O5 6.78 C[C@H]1C[C@H]2[C@@H]3CC[C@@]([C@]3(C[C@@H]([C@@H]2[C@@]4(C1=CC(=O)C=C4)C)O)C)(C(=O)CO)O InChI=1S/C22H30O5/c1-12-8-14-15-5-7-22(27,18(26)11-23)21(15,3)10-17(25)19(14)20(2)6-4-13(24)9-16(12)20/h4,6,9,12,14-15,17,19,23,25,27H,5,7-8,10-11H2,1-3H3/t12-,14-,15-,17-,19+,20-,21-,22-/m0/s1 VHRSUDSXCMQTMA-PJHHCJLFSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Steroids and steroid derivatives (CHEMONTID:0000258) Hydroxysteroids (CHEMONTID:0001295) 21-hydroxysteroids (CHEMONTID:0003095) NA (NA) +0396_00103 C24H26N2O4 6.81 COC1=CC=CC=C1OCCNCC(COC2=CC=CC3=C2C4=CC=CC=C4N3)O InChI=1S/C24H26N2O4/c1-28-21-10-4-5-11-22(21)29-14-13-25-15-17(27)16-30-23-12-6-9-20-24(23)18-7-2-3-8-19(18)26-20/h2-12,17,25-27H,13-16H2,1H3 OGHNVEJMJSYVRP-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Indoles and derivatives (CHEMONTID:0000211) Carbazoles (CHEMONTID:0000210) NA (NA) NA (NA) +0396_00104 C17H19N5 6.91 CC(C)(C#N)C1=CC(=CC(=C1)CN2C=NC=N2)C(C)(C)C#N InChI=1S/C17H19N5/c1-16(2,9-18)14-5-13(8-22-12-20-11-21-22)6-15(7-14)17(3,4)10-19/h5-7,11-12H,8H2,1-4H3 YBBLVLTVTVSKRW-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Phenylpropanes (CHEMONTID:0002811) NA (NA) NA (NA) +0396_00105 C23H28N2O3 6.95 CC1=CC2=C(N1)C=CC=C2OCC(CNC(C)(C)C)OC(=O)C3=CC=CC=C3 InChI=1S/C23H28N2O3/c1-16-13-19-20(25-16)11-8-12-21(19)27-15-18(14-24-23(2,3)4)28-22(26)17-9-6-5-7-10-17/h5-13,18,24-25H,14-15H2,1-4H3 UUOJIACWOAYWEZ-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Benzoic acids and derivatives (CHEMONTID:0000176) Benzoic acid esters (CHEMONTID:0001350) NA (NA) +0396_00106 C25H32N2O2 6.97 C[C@H](CN1CCOCC1)C(C2=CC=CC=C2)(C3=CC=CC=C3)C(=O)N4CCCC4 InChI=1S/C25H32N2O2/c1-21(20-26-16-18-29-19-17-26)25(22-10-4-2-5-11-22,23-12-6-3-7-13-23)24(28)27-14-8-9-15-27/h2-7,10-13,21H,8-9,14-20H2,1H3/t21-/m1/s1 INUNXTSAACVKJS-OAQYLSRUSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Diphenylmethanes (CHEMONTID:0000369) NA (NA) NA (NA) +0396_00107 C24H32O6 6.98 C[C@]12C[C@@H]([C@H]3[C@H]([C@@H]1C[C@@H]4[C@]2(OC(O4)(C)C)C(=O)CO)CCC5=CC(=O)C=C[C@]35C)O InChI=1S/C24H32O6/c1-21(2)29-19-10-16-15-6-5-13-9-14(26)7-8-22(13,3)20(15)17(27)11-23(16,4)24(19,30-21)18(28)12-25/h7-9,15-17,19-20,25,27H,5-6,10-12H2,1-4H3/t15-,16-,17-,19+,20+,22-,23-,24+/m0/s1 WBGKWQHBNHJJPZ-LECWWXJVSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Steroids and steroid derivatives (CHEMONTID:0000258) Hydroxysteroids (CHEMONTID:0001295) 21-hydroxysteroids (CHEMONTID:0003095) NA (NA) +0396_00108 C21H27NO 7.03 CCC(=O)C(CC(C)N(C)C)(C1=CC=CC=C1)C2=CC=CC=C2 InChI=1S/C21H27NO/c1-5-20(23)21(16-17(2)22(3)4,18-12-8-6-9-13-18)19-14-10-7-11-15-19/h6-15,17H,5,16H2,1-4H3 USSIQXCVUWKGNF-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Diphenylmethanes (CHEMONTID:0000369) NA (NA) NA (NA) +0396_00109 C19H24O2 7.12 C[C@@]1(CC[C@@H]2[C@@]1(C=CC3=C4CCC(=O)C=C4CC[C@@H]23)C)O InChI=1S/C19H24O2/c1-18-9-7-15-14-6-4-13(20)11-12(14)3-5-16(15)17(18)8-10-19(18,2)21/h7,9,11,16-17,21H,3-6,8,10H2,1-2H3/t16-,17+,18+,19+/m1/s1 CCCIJQPRIXGQOE-XWSJACJDSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Steroids and steroid derivatives (CHEMONTID:0000258) Estrane steroids (CHEMONTID:0001466) Estrogens and derivatives (CHEMONTID:0003570) NA (NA) +0396_00110 C25H37NO4 7.12 C1=CC=C(C=C1)CCCCOCCCCCCNCC(C2=CC(=C(C=C2)O)CO)O InChI=1S/C25H37NO4/c27-20-23-18-22(13-14-24(23)28)25(29)19-26-15-7-1-2-8-16-30-17-9-6-12-21-10-4-3-5-11-21/h3-5,10-11,13-14,18,25-29H,1-2,6-9,12,15-17,19-20H2 GIIZNNXWQWCKIB-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Benzyl alcohols (CHEMONTID:0000033) NA (NA) NA (NA) +0396_00111 C23H29NO3 7.17 CCC(C1=CC=CC=C1)C(=O)OCCN2CCOC(C2C)C3=CC=CC=C3 InChI=1S/C23H29NO3/c1-3-21(19-10-6-4-7-11-19)23(25)27-17-15-24-14-16-26-22(18(24)2)20-12-8-5-9-13-20/h4-13,18,21-22H,3,14-17H2,1-2H3 BAQKJENAVQLANS-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Oxazinanes (CHEMONTID:0000107) Morpholines (CHEMONTID:0000392) Phenylmorpholines (CHEMONTID:0000370) NA (NA) +0396_00112 C25H31NO6 7.2 CC1=N[C@@]2([C@H](O1)C[C@@H]3[C@@]2(C[C@@H]([C@H]4[C@H]3CCC5=CC(=O)C=C[C@]45C)O)C)C(=O)COC(=O)C InChI=1S/C25H31NO6/c1-13-26-25(20(30)12-31-14(2)27)21(32-13)10-18-17-6-5-15-9-16(28)7-8-23(15,3)22(17)19(29)11-24(18,25)4/h7-9,17-19,21-22,29H,5-6,10-12H2,1-4H3/t17-,18-,19-,21+,22+,23-,24-,25+/m0/s1 FBHSPRKOSMHSIF-GRMWVWQJSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Steroids and steroid derivatives (CHEMONTID:0000258) Pregnane steroids (CHEMONTID:0003569) Gluco/mineralocorticoids, progestogins and derivatives (CHEMONTID:0001468) NA (NA) +0396_00113 C18H18N4O2 7.25 CC(CC1=CC=CC=C1)[N+]2=NOC(=C2)N=C(NC3=CC=CC=C3)[O-] InChI=1S/C18H18N4O2/c1-14(12-15-8-4-2-5-9-15)22-13-17(24-21-22)20-18(23)19-16-10-6-3-7-11-16/h2-11,13-14H,12H2,1H3,(H-,19,20,21,23) OWFUPROYPKGHMH-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Phenethylamines (CHEMONTID:0000186) Amphetamines and derivatives (CHEMONTID:0000188) NA (NA) +0396_00114 C25H34O6 7.46 CCCC1O[C@@H]2C[C@H]3[C@@H]4CCC5=CC(=O)C=C[C@@]5([C@H]4[C@H](C[C@@]3([C@@]2(O1)C(=O)CO)C)O)C InChI=1S/C25H34O6/c1-4-5-21-30-20-11-17-16-7-6-14-10-15(27)8-9-23(14,2)22(16)18(28)12-24(17,3)25(20,31-21)19(29)13-26/h8-10,16-18,20-22,26,28H,4-7,11-13H2,1-3H3/t16-,17-,18-,20+,21?,22+,23-,24-,25+/m0/s1 VOVIALXJUBGFJZ-KWVAZRHASA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Steroids and steroid derivatives (CHEMONTID:0000258) Hydroxysteroids (CHEMONTID:0001295) 21-hydroxysteroids (CHEMONTID:0003095) NA (NA) +0396_00115 C21H24O2 7.47 CC[C@]12C=CC3=C4CCC(=O)C=C4CC[C@H]3[C@@H]1CC[C@]2(C#C)O InChI=1S/C21H24O2/c1-3-20-11-9-17-16-8-6-15(22)13-14(16)5-7-18(17)19(20)10-12-21(20,23)4-2/h2,9,11,13,18-19,23H,3,5-8,10,12H2,1H3/t18-,19+,20+,21+/m1/s1 BJJXHLWLUDYTGC-ANULTFPQSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Steroids and steroid derivatives (CHEMONTID:0000258) Estrane steroids (CHEMONTID:0001466) Estrogens and derivatives (CHEMONTID:0003570) NA (NA) +0396_00116 C17H20N2O5S 7.49 CCCCNC1=C(C(=CC(=C1)C(=O)O)S(=O)(=O)N)OC2=CC=CC=C2 InChI=1S/C17H20N2O5S/c1-2-3-9-19-14-10-12(17(20)21)11-15(25(18,22)23)16(14)24-13-7-5-4-6-8-13/h4-8,10-11,19H,2-3,9H2,1H3,(H,20,21)(H2,18,22,23) MAEIEVLCKWDQJH-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Diphenylethers (CHEMONTID:0004155) NA (NA) NA (NA) +0396_00117 C21H28O2 7.51 C[C@@H]1CC2=C(CCC(=O)C2)[C@@H]3[C@@H]1[C@@H]4CC[C@]([C@]4(CC3)C)(C#C)O InChI=1S/C21H28O2/c1-4-21(23)10-8-18-19-13(2)11-14-12-15(22)5-6-16(14)17(19)7-9-20(18,21)3/h1,13,17-19,23H,5-12H2,2-3H3/t13-,17-,18+,19-,20+,21+/m1/s1 WZDGZWOAQTVYBX-XOINTXKNSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Steroids and steroid derivatives (CHEMONTID:0000258) Oxosteroids (CHEMONTID:0001194) NA (NA) NA (NA) +0396_00118 C13H19NO4S 7.56 CCCN(CCC)S(=O)(=O)C1=CC=C(C=C1)C(=O)O InChI=1S/C13H19NO4S/c1-3-9-14(10-4-2)19(17,18)12-7-5-11(6-8-12)13(15)16/h5-8H,3-4,9-10H2,1-2H3,(H,15,16) DBABZHXKTCFAPX-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Benzenesulfonamides (CHEMONTID:0000031) NA (NA) NA (NA) +0396_00119 C20H23NO4 7.59 CC1=CC(=CC(=C1)NC(=O)CC2=CC=C(C=C2)OC(C)(C)C(=O)O)C InChI=1S/C20H23NO4/c1-13-9-14(2)11-16(10-13)21-18(22)12-15-5-7-17(8-6-15)25-20(3,4)19(23)24/h5-11H,12H2,1-4H3,(H,21,22)(H,23,24) BNFRJXLZYUTIII-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Phenoxyacetic acid derivatives (CHEMONTID:0000417) NA (NA) NA (NA) +0396_00120 C22H28O3 7.63 C[C@]12CCC(=O)C=C1C=C[C@@H]3[C@@H]2CC[C@]4([C@H]3CC[C@@]45CCC(=O)O5)C InChI=1S/C22H28O3/c1-20-9-5-15(23)13-14(20)3-4-16-17(20)6-10-21(2)18(16)7-11-22(21)12-8-19(24)25-22/h3-4,13,16-18H,5-12H2,1-2H3/t16-,17+,18+,20+,21+,22-/m1/s1 UJVLDDZCTMKXJK-WNHSNXHDSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Steroids and steroid derivatives (CHEMONTID:0000258) Steroid lactones (CHEMONTID:0001125) NA (NA) NA (NA) +0396_00121 C26H29NO 7.76 CC/C(=C(\C1=CC=CC=C1)/C2=CC=C(C=C2)OCCN(C)C)/C3=CC=CC=C3 InChI=1S/C26H29NO/c1-4-25(21-11-7-5-8-12-21)26(22-13-9-6-10-14-22)23-15-17-24(18-16-23)28-20-19-27(2)3/h5-18H,4,19-20H2,1-3H3/b26-25- NKANXQFJJICGDU-QPLCGJKRSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Stilbenes (CHEMONTID:0000253) NA (NA) NA (NA) NA (NA) +0396_00122 C21H28O2 7.79 CC[C@@]1(CC[C@@H]2[C@@]1(C=CC3=C4CCC(=O)C=C4CC[C@@H]23)CC)O InChI=1S/C21H28O2/c1-3-20-11-9-17-16-8-6-15(22)13-14(16)5-7-18(17)19(20)10-12-21(20,23)4-2/h9,11,13,18-19,23H,3-8,10,12H2,1-2H3/t18-,19+,20+,21+/m1/s1 OXHNQTSIKGHVBH-ANULTFPQSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Steroids and steroid derivatives (CHEMONTID:0000258) Estrane steroids (CHEMONTID:0001466) Estrogens and derivatives (CHEMONTID:0003570) NA (NA) +0396_00123 C17H18N2 7.8 CC(CC1=CC=CC=C1)NC(C#N)C2=CC=CC=C2 InChI=1S/C17H18N2/c1-14(12-15-8-4-2-5-9-15)19-17(13-18)16-10-6-3-7-11-16/h2-11,14,17,19H,12H2,1H3 NFHVTCJKAHYEQN-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Phenethylamines (CHEMONTID:0000186) Amphetamines and derivatives (CHEMONTID:0000188) NA (NA) +0396_00124 C22H27NO2 8.13 C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@]2(C#C)O)CCC4=CC5=C(C[C@]34C)C=NO5 InChI=1S/C22H27NO2/c1-4-22(24)10-8-18-16-6-5-15-11-19-14(13-23-25-19)12-20(15,2)17(16)7-9-21(18,22)3/h1,11,13,16-18,24H,5-10,12H2,2-3H3/t16-,17+,18+,20+,21+,22+/m1/s1 POZRVZJJTULAOH-LHZXLZLDSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Steroids and steroid derivatives (CHEMONTID:0000258) Estrane steroids (CHEMONTID:0001466) NA (NA) NA (NA) diff --git a/processed_data/0396/0396_validation_qspr_outliers.tsv b/processed_data/0396/0396_validation_qspr_outliers.tsv new file mode 100644 index 000000000..cd354bc5f --- /dev/null +++ b/processed_data/0396/0396_validation_qspr_outliers.tsv @@ -0,0 +1,7 @@ +id error +0396_00040 2.2609342202720826 +0396_00073 2.2203102228539366 +0396_00074 2.3908082984934547 +0396_00104 2.0195386633166637 +0396_00118 2.6041174718261386 +0396_00123 2.0518394851079043 diff --git a/processed_data/0397/0397_descriptors_canonical_success.tsv b/processed_data/0397/0397_descriptors_canonical_success.tsv new file mode 100644 index 000000000..73b225451 --- /dev/null +++ b/processed_data/0397/0397_descriptors_canonical_success.tsv @@ -0,0 +1,256 @@ +id Wlambda1.unity Wlambda2.unity Wlambda3.unity Wnu1.unity Wnu2.unity Wgamma1.unity Wgamma2.unity Wgamma3.unity Weta1.unity Weta2.unity Weta3.unity WT.unity WA.unity WV.unity WK.unity WG.unity WD.unity BCUTw.1l BCUTw.1h BCUTc.1l BCUTc.1h BCUTp.1l BCUTp.1h Fsp3 XLogP MW LipinskiFailures nRotB MLogP nAtomP nAtomLC nB nBase nAtom nAromBond naAromAtom ALogP ALogp2 AMR nAcid nSmallRings nAromRings nRingBlocks nAromBlocks nRings3 nRings4 nRings5 nRings6 nRings7 nRings8 nRings9 tpsaEfficiency Zagreb WPATH WPOL WTPT.1 WTPT.2 WTPT.3 WTPT.4 WTPT.5 VAdjMat VABC TopoPSA topoShape geomShape PetitjeanNumber MDEC.11 MDEC.12 MDEC.13 MDEC.14 MDEC.22 MDEC.23 MDEC.24 MDEC.33 MDEC.34 MDEC.44 MDEO.11 MDEO.12 MDEO.22 MDEN.11 MDEN.12 MDEN.13 MDEN.22 MDEN.23 MDEN.33 khs.sLi khs.ssBe khs.ssssBe khs.ssBH khs.sssB khs.ssssB khs.sCH3 khs.dCH2 khs.ssCH2 khs.tCH khs.dsCH khs.aaCH khs.sssCH khs.ddC khs.tsC khs.dssC khs.aasC khs.aaaC khs.ssssC khs.sNH3 khs.sNH2 khs.ssNH2 khs.dNH khs.ssNH khs.aaNH khs.tN khs.sssNH khs.dsN khs.aaN khs.sssN khs.ddsN khs.aasN khs.ssssN khs.sOH khs.dO khs.ssO khs.aaO khs.sF khs.sSiH3 khs.ssSiH2 khs.sssSiH khs.ssssSi khs.sPH2 khs.ssPH khs.sssP khs.dsssP khs.sssssP khs.sSH khs.dS khs.ssS khs.aaS khs.dssS khs.ddssS khs.sCl khs.sGeH3 khs.ssGeH2 khs.sssGeH khs.ssssGe khs.sAsH2 khs.ssAsH khs.sssAs khs.sssdAs khs.sssssAs khs.sSeH khs.dSe khs.ssSe khs.aaSe khs.dssSe khs.ddssSe khs.sBr khs.sSnH3 khs.ssSnH2 khs.sssSnH khs.ssssSn khs.sI khs.sPbH3 khs.ssPbH2 khs.sssPbH khs.ssssPb Kier1 Kier2 Kier3 HybRatio fragC FMF ECCEN SP.0 SP.1 SP.2 SP.3 SP.4 SP.5 SP.6 SP.7 VP.0 VP.1 VP.2 VP.3 VP.4 VP.5 VP.6 VP.7 SPC.4 SPC.5 SPC.6 VPC.4 VPC.5 VPC.6 SC.3 SC.4 SC.5 SC.6 VC.3 VC.4 VC.5 VC.6 SCH.3 SCH.4 SCH.5 SCH.6 SCH.7 VCH.3 VCH.4 VCH.5 VCH.6 VCH.7 C1SP1 C2SP1 C1SP2 C2SP2 C3SP2 C1SP3 C2SP3 C3SP3 C4SP3 ATSp1 ATSp2 ATSp3 ATSp4 ATSp5 ATSm1 ATSm2 ATSm3 ATSm4 ATSm5 ATSc1 ATSc2 ATSc3 ATSc4 ATSc5 nHBDon nHBAcc PPSA.1 PPSA.2 PPSA.3 PNSA.1 PNSA.2 PNSA.3 DPSA.1 DPSA.2 DPSA.3 FPSA.1 FPSA.2 FPSA.3 FNSA.1 FNSA.2 FNSA.3 WPSA.1 WPSA.2 WPSA.3 WNSA.1 WNSA.2 WNSA.3 RPCG RNCG RPCS RNCS THSA TPSA RHSA RPSA bpol apol MOMI.X MOMI.Y MOMI.Z MOMI.XY MOMI.XZ MOMI.YZ MOMI.R LOBMAX LOBMIN GRAV.1 GRAV.2 GRAV.3 GRAVH.1 GRAVH.2 GRAVH.3 GRAV.4 GRAV.5 GRAV.6 +0397_00001 11.996320019092286 15.999284964244694 -0.3827736903645793 0.2907355553655482 4.08644584778067 8.073570543798665 0 0.348 154.12041551074833 0 1 1.79 11 7 11 0 17 0 0 -0.15820000000000023 0.025027240000000072 40.166 1 1 1 1 1 0 0 0 1 0 0 0 0.5048478353591319 52 152 14 21.235187334831878 1.9304715758938071 9.827162707760868 9.827162707760868 0 4.459431618637298 77.76 1 0.5 0 0 0 0 1.6509636244473134 7.065551058002885 0 2.94168275343288 0 0 1.4324702914936969 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3 0 0 0 1 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 9.090909090909092 3.6 2.2145328719723185 0 179.04 0.5454545454545454 99 8.430721420318147 5.109060905280622 4.771716889212703 3.58154729623793 2.1946853774700132 1.7440546736666023 0.9780956548790778 0.33628733311876546 5.481939884532615 2.862978410194454 2.0086460883926556 1.2223646204607133 0.6564678813650243 0.3951994930814776 0.1417961525621847 0.0333607623707554 2.1263013134660467 2.0206844343301853 2.72215032854568 0.41558559427794084 0.35757970395576355 0.34874566572300736 0.9714045207910318 0 0.3333333333333333 0 0.2580763246656777 0 0.03188118215292128 0 0 0 0 0.06804138174397717 0.17536647355387364 0 0 0 0.024056261216234408 0.03354470475371396 0 0 1 5 1 0 0 0 0 451.56490573217786 502.7412397905276 647.6509839055177 548.308409867676 274.0609530751953 14.097876142163784 12.328367908530256 17.76702089833633 17.43120485260146 10.324643839927953 0.31877694323808775 -0.12902323921507158 -0.022970866005251236 0.06474561739597295 -0.09969574894287873 3 4 7.517242 19.528757999999993 +0397_00002 11.99618634496594 16.003480075690117 -0.3933669069486623 0.2910904723390732 4.255483977494777 9.323000098393818 0.4 -0.925 340.28273486115705 0 3 2.12 13 13 26 0 40 0 0 -2.0794000000000006 4.323904360000002 81.58480000000002 0 3 2 2 1 0 0 0 3 0 0 0 0.42904682311281256 128 1339 42 48.54388701472638 2.0226619589469323 24.46622201682188 24.46622201682188 0 5.700439718141093 145.91000000000003 1 0.5 0 0 0 0 2.6211775896548786 14.067180232375891 0 13.071532110614788 0 0 2.3617647143858336 3.757655730427068 0.727928250960776 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 4 5 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5 1 2 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 18.781065088757398 7.7091412742382275 3.9077277970011535 0.4 1212.09 0.7083333333333334 474 17.430356941388645 11.401085903164898 10.624314007465172 9.368017409698263 7.173888341236127 5.955717789946682 4.1610738257886855 2.6852913385561963 12.272320343248426 7.145000359821982 5.427317688903971 3.7924729461818387 2.468053599420195 1.6641066303177694 0.8806449943309869 0.45446366253127 4.9348066625382385 7.120815652846763 10.63386756655168 1.4034042432458202 1.6676342660924224 1.96126026002998 1.9350609975132882 0 0.6158567754831888 0 0.7238261985680047 0 0.11849039747738756 0 0 0 0 0.16895785846218417 0.537905905760141 0 0 0 0.06403281881327383 0.12928833404425827 0 0 1 7 1 2 4 0 0 1325.7663372291308 1574.9798089502758 2247.8671949470304 2328.0087872874615 1838.4905664739583 30.970221319868514 29.98510372559077 45.858685636600605 53.731030814305335 43.517908788958316 1.019923709542997 -0.37197375112487086 -0.2497115783497676 0.11357153045434694 -0.09520725575913591 5 9 24.197312000000004 44.286687999999984 +0397_00003 11.996186357611723 16.00165515675966 -0.4132611542761943 0.13260800306303402 5.000686187216064 9.999017578574751 0.2 0.9319999999999997 306.26804349836675 1 1 2.34 9 11 24 0 36 0 0 -1.2407000000000001 1.5393364900000004 82.5607 0 3 2 2 2 0 0 0 3 0 0 0 0.42672693563922026 120 1005 39 44.53256061678637 2.024207300763017 18.396021193351594 18.396021193351594 0 5.584962500721157 130.61 1 0.5 0 0 0 0 2.601022702043388 16.970177874448087 0 14.086413318443276 0 0 2.40641864983632 1.3654081820365347 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 4 2 0 0 0 8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 6 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 16.84375 6.481481481481482 3.298611111111111 0.2 982.07 0.7272727272727273 370 16.016143379015546 10.363081100704113 10.13550610287653 8.515144899300413 6.991789411131208 5.53346542606298 4.0825221036657 2.79228573623918 11.262738259787916 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khs.ssssC khs.sNH3 khs.sNH2 khs.ssNH2 khs.dNH khs.ssNH khs.aaNH khs.tN khs.sssNH khs.dsN khs.aaN khs.sssN khs.ddsN khs.aasN khs.ssssN khs.sOH khs.dO khs.ssO khs.aaO khs.sF khs.sSiH3 khs.ssSiH2 khs.sssSiH khs.ssssSi khs.sPH2 khs.ssPH khs.sssP khs.dsssP khs.sssssP khs.sSH khs.dS khs.ssS khs.aaS khs.dssS khs.ddssS khs.sCl khs.sGeH3 khs.ssGeH2 khs.sssGeH khs.ssssGe khs.sAsH2 khs.ssAsH khs.sssAs khs.sssdAs khs.sssssAs khs.sSeH khs.dSe khs.ssSe khs.aaSe khs.dssSe khs.ddssSe khs.sBr khs.sSnH3 khs.ssSnH2 khs.sssSnH khs.ssssSn khs.sI khs.sPbH3 khs.ssPbH2 khs.sssPbH khs.ssssPb Kier1 Kier2 Kier3 HybRatio fragC FMF ECCEN SP.0 SP.1 SP.2 SP.3 SP.4 SP.5 SP.6 SP.7 VP.0 VP.1 VP.2 VP.3 VP.4 VP.5 VP.6 VP.7 SPC.4 SPC.5 SPC.6 VPC.4 VPC.5 VPC.6 SC.3 SC.4 SC.5 SC.6 VC.3 VC.4 VC.5 VC.6 SCH.3 SCH.4 SCH.5 SCH.6 SCH.7 VCH.3 VCH.4 VCH.5 VCH.6 VCH.7 C1SP1 C2SP1 C1SP2 C2SP2 C3SP2 C1SP3 C2SP3 C3SP3 C4SP3 ATSp1 ATSp2 ATSp3 ATSp4 ATSp5 ATSm1 ATSm2 ATSm3 ATSm4 ATSm5 ATSc1 ATSc2 ATSc3 ATSc4 ATSc5 nHBDon nHBAcc PPSA.1 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0.08333333333333333 0.39870475419801454 1.162493051447284 0 0 1 0 1 7 11 5 5 3446.049489726949 4414.630606407765 7423.3768091854845 8674.171237058712 7785.1135982429005 31.774469035540946 35.33209197713256 61.66418395426513 77.32836790853025 71.66418395426513 0.07821383567781591 -0.025745550880694072 -0.011474706347425163 -0.0018600901907077608 -2.563609573356525e-5 1 1 54.66034999999999 86.94164999999997 diff --git a/processed_data/0397/0397_fingerprints_ecfp6_canonical_success.tsv b/processed_data/0397/0397_fingerprints_ecfp6_canonical_success.tsv new file mode 100644 index 000000000..c6001ba27 --- /dev/null +++ b/processed_data/0397/0397_fingerprints_ecfp6_canonical_success.tsv @@ -0,0 +1,256 @@ +id bits.on +0397_00001 20,94,134,169,211,226,266,353,369,381,454,456,476,477,508,515,550,626,635,640,727,897,968,998 +0397_00002 15,54,73,89,134,153,167,170,192,220,245,274,301,303,311,326,327,330,346,347,353,369,397,400,435,452,461,473,486,508,515,544,562,566,567,568,597,626,640,660,674,705,719,720,724,743,748,787,790,791,810,839,845,905,936,968,974,1001,1016 +0397_00003 1,4,15,17,40,73,85,89,134,164,182,222,328,337,353,387,415,423,444,446,461,511,515,534,540,552,592,606,626,640,648,676,750,752,759,783,831,836,841,850,936,947,968,999,1019 +0397_00004 11,20,23,26,39,69,89,92,134,147,151,153,188,191,211,219,226,285,328,347,353,369,396,397,411,421,442,461,473,508,515,518,536,544,555,562,592,605,626,640,648,727,732,752,791,855,883,893,897,934,936,959,968,974,979,1011 +0397_00005 20,94,129,134,169,456,508,550,620,626,635,640,676,727,733,897,947,966,968,1002 +0397_00006 15,20,21,26,27,73,89,94,120,134,141,147,148,213,226,304,313,347,353,369,371,381,430,476,490,508,515,538,543,547,550,551,570,598,599,600,626,640,675,712,717,719,727,735,737,762,768,777,819,822,825,836,850,855,856,888,910,924,936,940,968 +0397_00007 1,15,17,40,73,85,89,92,129,134,164,182,222,226,337,339,353,369,381,415,423,444,446,461,476,503,511,515,534,540,550,552,606,626,640,676,750,759,783,831,836,837,936,947,968,998,999,1019,1022 +0397_00008 1,15,17,40,73,85,89,92,129,134,164,182,222,226,337,339,353,369,381,415,423,444,446,461,476,503,511,515,534,540,550,552,606,626,640,676,750,759,783,831,836,837,936,947,968,998,999,1019,1022 +0397_00009 20,31,68,94,96,134,211,237,366,456,487,508,550,626,727,847,928,968 +0397_00010 20,21,94,134,141,148,177,188,226,268,304,353,369,371,381,430,469,476,508,510,515,550,551,598,626,640,712,727,735,825,850,968 +0397_00011 15,26,53,58,73,89,104,134,153,162,165,170,220,222,230,239,240,245,260,298,311,326,327,330,344,346,347,369,396,433,435,461,469,471,481,508,514,546,562,626,651,656,660,662,667,677,692,694,701,716,719,787,791,804,850,855,858,912,928,936,946,950,968,973,974,977,1012,1022 +0397_00012 4,5,15,17,24,26,32,40,42,54,73,78,85,89,106,129,134,168,182,222,226,264,311,330,339,353,369,381,423,444,446,461,467,476,503,507,515,534,540,550,552,570,586,623,626,640,676,678,701,719,728,732,750,759,783,787,825,831,836,837,876,888,936,941,947,968,980,983,998,1005,1015,1022 +0397_00013 4,20,94,134,163,169,201,226,347,353,454,456,486,508,515,549,550,626,635,640,666,705,727,778,800,856,858,897,948,968,998,999 +0397_00014 4,42,71,73,89,134,153,170,192,220,245,261,274,301,311,316,326,327,328,330,346,347,369,400,435,452,461,473,483,508,515,544,549,562,566,568,597,624,625,626,640,653,657,660,705,719,724,744,748,778,787,791,796,810,856,877,928,936,948,968,974,997,1020 +0397_00015 20,29,94,134,169,298,454,456,487,508,515,550,586,596,619,626,640,676,727,781,792,897,898,968,1011 +0397_00016 4,20,47,94,133,134,169,236,284,328,347,456,458,508,515,549,626,640,705,727,778,800,822,856,897,948,968 +0397_00017 20,29,94,134,153,203,268,270,334,432,455,480,487,508,515,522,550,586,588,626,640,674,676,727,781,792,822,857,968 +0397_00018 1,15,17,40,73,85,89,92,129,134,164,182,222,226,337,339,353,369,381,415,423,444,446,461,476,503,511,515,534,540,550,552,606,626,640,676,750,759,783,831,836,837,936,947,968,998,999,1019,1022 +0397_00019 5,15,20,62,89,96,101,134,144,145,153,156,162,175,185,196,199,270,296,323,341,347,355,401,415,421,481,487,503,508,524,531,544,545,550,588,597,629,640,648,687,720,725,726,727,737,753,772,777,784,864,879,915,948,968,977,1014 +0397_00020 4,20,71,94,134,153,175,201,203,226,270,278,281,334,347,353,394,408,432,480,508,515,522,549,550,626,640,666,705,706,727,778,858,948,968 +0397_00021 15,26,38,72,89,134,163,177,197,229,245,334,395,461,462,499,508,584,618,748,772,778,864,877,948,974 +0397_00022 15,49,50,58,73,89,104,110,126,134,153,170,177,230,238,240,245,250,254,260,274,296,311,326,327,330,346,347,364,369,379,435,461,471,508,544,562,626,641,651,656,660,667,672,682,685,719,787,791,804,833,850,865,902,936,946,950,968,974,977,982,998,1012,1018 +0397_00023 2,5,15,20,42,58,73,85,89,121,134,151,153,170,230,240,260,300,303,311,323,326,327,330,339,346,347,369,382,435,439,461,471,508,526,549,562,626,639,651,660,667,669,698,716,719,727,758,759,780,787,791,804,833,836,840,864,869,923,936,948,950,964,968,974,977,1015 +0397_00024 15,18,26,39,74,89,106,128,134,197,218,245,255,260,273,310,340,347,365,372,379,400,453,461,471,499,508,534,549,566,570,584,624,626,634,652,654,656,745,769,783,789,819,855,906,919,936,948,964,972,981,1000,1006,1012 +0397_00025 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9,15,26,35,66,71,89,108,117,122,134,139,146,153,170,180,184,208,209,210,215,222,238,245,260,288,296,311,320,326,336,347,350,418,420,433,435,440,453,461,472,477,485,488,492,495,499,508,513,517,524,536,538,555,562,567,568,569,603,610,626,642,651,689,694,695,719,722,727,734,769,772,804,819,824,836,840,855,863,878,893,903,915,932,936,948,964,968,974,999,1012,1014,1020 +0397_00029 4,31,42,134,192,245,274,301,328,347,351,369,388,400,452,459,461,508,515,544,549,566,568,626,638,640,657,705,717,748,778,796,856,928,948,968,997,1014,1020 +0397_00030 9,15,41,73,89,92,134,139,153,158,168,170,174,193,200,220,223,245,254,311,326,327,328,330,335,346,347,369,374,381,435,438,446,449,461,473,499,508,513,515,550,554,562,570,573,587,597,617,619,620,626,640,660,676,681,683,705,711,719,724,733,748,780,783,787,790,791,792,860,894,899,905,921,936,941,947,968,974,978,992,1016 +0397_00031 9,15,30,54,73,89,92,134,153,158,159,167,168,223,226,245,284,295,311,326,327,328,330,335,353,359,361,369,374,381,384,438,446,461,476,508,513,515,550,554,562,569,570,573,587,617,626,640,683,711,719,748,772,783,791,816,836,860,889,894,899,921,936,941,968,970,974,978,992,1004 +0397_00032 20,72,94,134,141,177,188,261,304,469,508,510,550,551,620,626,640,676,712,720,727,733,741,763,825,850,947,968 +0397_00033 4,36,134,201,226,278,347,349,353,437,508,515,549,550,626,640,666,685,688,705,712,731,778,825,850,858,931,948,968,990,999 +0397_00034 9,15,30,34,73,89,95,134,153,158,159,167,170,193,220,223,226,245,252,311,326,327,328,330,335,346,347,353,359,361,369,381,435,438,446,461,473,476,508,510,513,515,550,554,562,570,573,597,626,640,660,683,705,711,719,724,748,772,787,790,791,792,795,836,899,905,936,965,968,970,974,978,1014 +0397_00035 15,21,35,89,110,118,128,134,153,170,195,210,215,219,220,245,260,299,311,316,320,330,335,336,347,350,353,369,392,395,399,419,435,438,442,461,464,473,486,499,500,508,512,515,547,550,555,562,579,620,626,628,640,648,660,661,676,683,687,697,701,719,724,727,733,734,741,748,753,780,785,787,791,793,798,816,827,863,872,918,936,947,948,968,974,994,996 +0397_00036 11,21,30,42,54,73,77,89,92,93,134,153,159,166,223,226,245,279,311,326,327,330,335,353,359,361,369,374,381,446,461,476,508,513,515,550,562,570,573,586,587,601,613,617,626,640,661,683,719,748,752,783,789,791,823,836,853,860,899,921,936,941,950,968,970,974,978,992,1013 +0397_00037 4,5,15,16,17,21,89,118,134,153,158,170,195,220,226,242,245,269,330,335,336,347,350,353,361,369,372,381,399,419,435,438,461,473,476,486,500,506,508,515,529,547,550,555,562,588,591,626,640,648,660,661,676,683,711,712,719,724,748,750,753,759,782,785,787,791,798,811,813,816,827,836,872,887,918,935,936,947,968,970,973,974,993,994,996,1006 +0397_00038 9,15,17,30,35,73,89,97,112,134,153,159,170,220,223,226,245,305,311,326,327,330,335,346,347,353,359,361,369,381,435,438,446,461,470,473,476,508,513,514,515,550,554,562,570,573,597,626,640,660,676,683,705,719,724,728,748,759,772,787,790,791,836,861,866,899,905,935,936,965,968,970,974,978 +0397_00039 20,23,134,151,153,211,219,298,328,347,353,396,442,505,508,515,544,592,626,640,648,663,727,736,752,878,897,948,968,994,1011 +0397_00040 4,14,15,54,134,192,193,201,206,245,247,252,274,303,311,347,353,400,452,461,508,515,544,549,566,568,626,640,655,705,743,748,778,839,845,948,958,968,1001,1016 +0397_00041 4,36,133,134,238,278,284,328,347,349,441,508,515,549,586,626,640,705,778,825,850,856,931,948,968,1004 +0397_00042 20,21,52,73,89,118,119,134,138,151,153,170,178,180,213,219,230,237,239,240,250,260,284,310,311,318,326,327,330,346,347,358,369,394,414,435,461,471,477,502,508,522,536,537,544,550,556,562,620,626,634,635,640,651,657,660,665,667,676,719,725,727,733,748,751,767,787,791,804,814,877,897,932,936,947,966,968,974 +0397_00043 15,29,54,57,74,134,192,245,274,400,452,461,479,508,515,534,544,550,561,566,568,592,626,640,676,743,748,759,835,839,927,947,964,968,1001 +0397_00044 42,134,163,173,177,188,245,328,353,361,461,505,508,515,563,575,577,626,638,640,651,654,656,683,747,748,752,769,774,858,968 +0397_00045 4,15,54,134,167,192,201,245,274,301,303,347,353,397,400,452,461,508,515,544,549,566,568,604,626,640,674,689,705,743,748,778,839,845,944,948,968,1001,1016 +0397_00046 11,35,42,54,73,77,89,92,93,134,153,166,170,210,215,220,223,245,260,279,296,311,320,326,327,330,335,347,353,369,374,435,446,460,461,464,473,508,513,515,550,562,570,573,586,587,601,613,617,619,626,628,640,661,683,719,724,727,741,748,752,783,789,791,812,823,853,860,863,899,902,921,927,936,941,948,950,968,974,978,992,1013,1016 +0397_00047 4,20,94,95,134,141,148,177,188,201,226,268,304,347,353,362,469,508,510,515,549,550,551,626,640,666,705,712,727,735,778,825,850,858,931,948,968,990,999 +0397_00048 15,16,17,21,35,89,110,118,134,153,170,195,210,215,220,226,245,260,269,311,320,330,335,336,347,350,353,361,369,381,392,399,419,435,438,461,473,476,486,500,508,512,515,529,547,550,555,562,579,588,591,626,640,648,660,661,676,683,719,724,727,734,748,750,753,759,785,787,791,798,811,816,827,863,872,918,935,936,947,948,968,970,974,994,996,1006 +0397_00049 15,16,17,26,35,89,93,95,105,134,170,210,215,220,245,260,263,283,311,320,326,328,335,347,353,358,379,387,435,438,459,461,464,473,500,508,515,529,562,602,626,640,641,661,676,683,705,707,719,724,727,748,750,752,759,795,797,798,807,827,835,863,905,918,922,935,936,947,948,963,968,970,974,1006,1007 +0397_00050 15,35,44,73,89,110,128,129,134,153,170,200,206,210,215,220,226,245,260,264,282,299,311,316,320,334,336,347,353,362,369,381,392,399,405,435,444,461,473,476,486,503,504,508,512,515,534,540,547,550,555,562,575,579,624,626,628,636,637,640,657,660,661,683,701,719,724,727,734,785,787,791,793,796,816,844,863,882,904,936,948,962,968,974,994,1023 +0397_00051 4,20,94,133,134,141,160,177,188,238,284,304,328,347,349,368,469,508,510,515,549,551,626,640,705,727,778,825,850,856,931,948,968 +0397_00052 15,16,17,21,73,89,118,134,153,170,195,220,226,245,269,311,326,327,330,335,346,347,350,353,361,369,381,419,435,438,461,473,476,500,508,515,529,550,562,588,591,597,626,640,648,660,661,676,683,719,724,748,750,753,759,787,791,798,811,827,872,918,935,936,947,968,970,974,996,1006 +0397_00053 20,26,45,60,73,89,93,119,120,134,138,139,151,153,165,170,200,201,212,216,230,239,240,245,260,279,282,303,310,311,318,326,327,330,346,347,369,394,396,435,442,461,467,471,508,511,517,525,550,556,562,568,620,626,631,635,640,651,660,667,676,719,727,733,758,762,787,791,804,829,848,877,897,917,936,947,953,966,968,974,992,1006 +0397_00054 11,42,54,73,77,89,92,93,134,139,153,166,223,245,279,311,326,327,330,335,353,369,374,446,460,461,499,508,513,515,550,562,570,573,586,587,601,613,617,619,620,626,640,661,676,683,719,733,748,752,783,789,791,823,853,860,899,921,936,941,947,950,968,974,978,992,1013,1016 +0397_00055 20,42,73,84,89,94,134,153,154,169,170,211,220,224,228,245,266,311,317,326,327,330,346,347,353,362,369,390,405,408,435,456,458,461,473,487,493,508,515,550,562,597,626,640,660,661,681,683,705,719,724,727,732,735,748,781,787,790,791,827,831,847,884,897,905,908,933,934,936,942,954,968,974,980,1022 +0397_00056 20,42,44,51,73,89,94,123,134,153,169,170,176,211,220,245,258,272,311,326,327,330,346,347,353,369,408,412,418,435,456,458,461,470,473,480,487,508,515,550,562,575,591,597,626,640,654,660,661,667,675,683,697,705,719,724,727,748,768,781,787,790,791,827,853,873,897,905,933,936,968,974,1022 +0397_00057 15,26,73,89,93,128,134,153,170,195,220,226,245,260,269,299,311,316,326,327,330,335,346,347,353,361,369,379,381,435,438,442,461,473,476,486,500,508,515,527,550,562,597,626,628,640,660,661,683,687,697,701,719,724,748,753,787,791,793,797,798,811,827,835,882,918,922,936,968,970,974,1007 +0397_00058 15,17,57,73,80,89,100,107,129,134,192,226,245,321,334,353,369,381,444,461,476,493,503,508,515,529,534,550,573,596,601,604,626,640,661,670,676,683,735,750,759,783,831,837,849,936,947,950,968,998,1022 +0397_00059 15,16,17,21,73,89,118,134,153,170,195,220,226,245,269,311,326,327,330,335,346,347,350,353,361,369,381,419,435,438,461,473,476,500,508,515,529,550,562,588,591,597,626,640,648,660,661,676,683,719,724,748,750,753,759,787,791,798,811,827,872,918,935,936,947,968,970,974,996,1006 +0397_00060 4,42,74,134,190,192,245,274,289,328,347,400,437,452,459,461,465,466,508,544,549,550,566,568,585,626,640,657,690,705,709,717,748,778,867,948,968,997,1013 +0397_00061 20,29,94,134,141,148,177,188,204,268,304,405,469,487,508,510,515,550,551,586,626,640,676,727,781,792,825,829,833,850,887,968,995 +0397_00062 8,9,15,20,30,89,94,128,134,159,170,220,223,226,243,245,260,263,299,316,335,347,353,359,361,363,369,381,425,435,438,446,461,469,473,476,486,508,513,515,550,554,562,570,573,626,628,635,640,661,677,683,687,701,713,719,724,727,736,748,772,790,793,827,836,872,899,936,968,970,974,978,995,1006,1017 +0397_00063 9,15,30,73,89,128,134,153,159,170,220,223,226,243,245,260,299,311,316,326,327,330,335,346,347,353,359,361,369,381,435,438,446,461,469,473,476,486,508,513,515,550,554,562,570,573,597,626,628,640,660,661,683,687,701,719,724,736,748,772,787,791,793,827,836,882,899,936,968,970,974,978,1017 +0397_00064 4,20,26,45,60,73,89,119,120,134,139,151,153,163,165,170,200,201,212,216,226,230,239,240,245,260,279,282,303,310,311,318,326,327,330,346,347,353,369,396,435,442,461,467,471,481,484,486,508,511,515,517,525,549,550,556,562,626,631,635,640,651,660,666,667,705,719,727,758,762,778,787,791,800,804,829,848,858,877,897,908,917,936,948,953,968,974,992,1001,1006,1023 +0397_00065 20,21,32,35,73,89,111,133,134,136,141,144,145,147,148,153,170,210,215,226,227,260,262,270,281,304,311,320,326,330,337,347,353,360,369,371,381,392,428,430,435,461,462,466,467,476,477,508,515,550,551,561,562,579,598,599,601,608,626,640,645,651,678,711,712,717,719,727,735,737,740,762,768,785,786,787,790,791,804,825,850,863,913,936,939,948,968,974,994,1000,1017 +0397_00066 15,67,95,96,119,134,150,245,267,272,385,434,446,452,461,467,487,508,550,553,642,654,658,714,717,732,779,867,899,931,968 +0397_00067 15,38,40,89,131,134,137,138,144,153,158,245,277,291,310,312,315,326,338,347,362,373,376,410,420,437,438,461,469,483,508,511,513,515,534,540,549,570,578,584,596,626,627,646,683,744,748,778,798,828,878,899,907,941,942,948,968,977 +0397_00068 4,15,16,17,21,35,89,110,118,134,153,170,195,201,210,215,220,226,245,260,269,272,311,320,330,335,336,347,350,353,369,385,392,399,419,435,438,461,473,486,500,508,512,515,529,547,549,550,555,562,579,591,626,640,648,660,661,662,666,676,683,705,707,719,724,727,734,748,750,753,759,778,785,787,791,798,811,816,827,858,863,872,918,935,936,947,948,968,974,979,994,996,1006 +0397_00069 9,15,35,89,110,128,134,139,153,170,200,210,215,220,223,243,245,260,299,311,316,320,335,336,347,353,369,392,399,435,438,446,461,469,473,486,499,508,512,513,515,547,550,554,555,562,570,573,579,619,620,626,628,640,660,661,676,683,687,701,719,724,727,733,734,736,748,785,787,791,793,816,827,863,882,899,936,947,948,968,974,978,994,1016,1017 +0397_00070 15,16,17,21,73,89,118,134,153,170,195,219,220,245,311,326,327,330,335,346,347,350,353,369,395,419,435,438,461,473,499,500,508,515,529,550,562,597,620,626,640,648,660,661,676,683,719,724,733,748,750,753,759,780,787,791,798,827,872,918,935,936,947,968,974,996,1006 +0397_00071 4,60,129,134,148,201,226,278,304,347,353,362,508,514,515,549,550,578,626,627,640,666,705,712,735,764,778,825,850,858,881,931,948,968,990,999 +0397_00072 4,17,21,26,73,79,89,122,134,148,151,153,160,170,197,212,220,260,295,299,303,304,311,326,327,330,346,347,353,369,383,405,435,461,473,486,515,549,550,562,597,602,618,626,628,640,650,660,676,705,709,712,719,724,778,787,791,792,804,813,825,850,869,870,882,936,948,968,974,1005 +0397_00073 20,42,73,84,89,94,134,153,154,169,170,211,220,224,228,245,266,311,317,326,327,330,346,347,353,362,369,390,405,408,435,456,458,461,473,487,493,508,515,550,562,597,626,640,660,661,681,683,705,719,724,727,732,735,748,781,787,790,791,827,831,847,884,897,905,908,933,934,936,942,954,968,974,980,1022 +0397_00074 15,16,17,21,35,89,134,170,195,210,215,220,226,245,260,269,311,320,330,335,347,350,353,361,369,381,419,435,438,461,464,473,476,481,500,508,515,529,550,562,588,591,626,640,648,661,676,683,719,724,727,748,750,753,759,798,811,827,863,872,918,935,936,947,948,968,970,974,996,1006 +0397_00075 9,15,26,79,89,126,128,134,139,153,154,173,196,200,220,223,243,245,260,277,311,316,326,327,330,335,346,347,353,369,400,435,438,446,447,461,467,469,486,499,508,513,515,523,538,550,554,570,573,608,619,620,626,628,634,640,661,676,681,683,687,701,719,733,734,736,748,754,770,782,783,787,791,793,827,855,875,882,883,899,936,947,968,974,978,982,1000,1016,1017 +0397_00076 15,16,17,21,35,89,110,118,134,153,170,195,210,215,219,220,245,260,311,320,330,335,336,347,350,353,369,392,395,399,419,435,438,461,473,486,499,500,508,512,515,529,547,550,555,562,579,620,626,640,648,660,661,676,683,719,724,727,733,734,748,750,753,759,780,785,787,791,798,816,827,863,872,918,935,936,947,948,968,974,994,996,1006 +0397_00077 15,26,73,89,93,98,128,134,153,170,220,245,260,299,311,316,326,327,330,335,346,347,350,353,369,379,435,438,442,459,461,473,486,499,500,508,515,550,562,597,620,626,628,640,660,661,676,683,687,697,701,719,724,733,748,780,787,791,793,797,798,827,835,882,918,922,936,947,968,974,1007 +0397_00078 15,16,17,26,73,89,93,131,134,138,144,153,170,220,245,303,311,326,327,330,335,346,347,353,369,379,435,438,461,472,473,500,505,508,514,515,527,529,550,562,597,626,640,660,661,676,683,705,709,719,724,748,750,753,759,787,790,791,797,798,811,827,835,905,918,922,935,936,947,968,970,974,1006,1007 +0397_00079 4,10,20,94,96,112,134,145,177,222,252,283,304,353,469,487,500,508,509,510,550,551,626,640,675,689,727,850,968,991,992 +0397_00080 9,15,73,89,128,134,139,153,170,200,220,223,243,245,260,299,311,316,326,327,330,335,346,347,353,369,435,438,446,461,469,473,486,499,508,513,515,550,554,562,570,573,597,619,620,626,628,640,660,661,676,683,687,701,719,724,733,736,748,787,791,793,827,882,899,936,947,968,974,978,1016,1017 +0397_00081 15,29,54,75,112,134,220,245,285,342,442,461,478,508,513,515,550,568,574,604,626,640,649,654,676,733,748,756,759,774,843,920,927,947,948,968,1001 +0397_00082 4,9,15,30,35,89,98,110,128,134,153,170,197,210,215,220,223,243,245,260,299,303,311,316,320,335,336,347,353,359,369,385,392,399,435,438,446,461,469,473,486,508,512,513,515,547,549,550,554,555,562,570,573,579,618,626,628,640,660,661,683,687,701,705,709,719,724,727,734,736,748,772,778,783,785,787,791,793,816,827,863,882,899,936,948,968,970,974,978,994,1017 +0397_00083 15,16,17,26,93,134,245,263,326,328,335,353,379,438,461,500,508,515,529,592,602,626,640,648,661,676,683,722,748,750,752,759,794,797,798,807,827,835,918,922,935,947,968,970,1006,1007 +0397_00084 4,15,35,44,73,89,110,128,129,134,153,170,192,197,200,206,210,215,220,226,245,260,264,282,299,303,311,316,320,334,336,347,353,362,369,392,399,405,423,435,444,461,473,486,504,508,512,515,534,540,547,549,550,555,562,575,579,618,624,626,628,636,640,656,657,660,661,683,701,705,709,719,724,727,734,778,785,787,791,793,796,816,863,882,904,936,948,962,968,974,994,1023 +0397_00085 15,29,54,69,134,195,226,245,269,301,326,335,337,353,361,369,381,397,442,461,476,495,500,508,515,527,550,626,636,640,654,676,748,753,756,759,782,797,798,811,827,835,917,927,936,947,968,970 +0397_00086 15,27,82,95,96,134,150,245,272,442,461,487,508,513,550,568,585,586,626,640,647,654,714,733,748,812,814,819,820,845,968,974,1001 +0397_00087 15,54,95,96,134,150,192,205,223,245,274,392,400,452,461,487,498,508,534,544,550,566,568,670,748,758,791,964,968,975,1001 +0397_00088 4,15,35,44,73,89,126,128,129,134,153,154,170,173,192,197,200,206,210,215,220,226,245,260,264,277,282,303,311,316,320,326,327,330,334,346,347,353,362,369,400,405,423,435,444,461,467,477,486,504,508,515,534,540,549,550,562,575,608,618,624,626,628,636,640,651,656,657,661,683,701,705,709,719,727,734,754,760,770,778,787,791,793,796,804,863,883,904,936,939,948,962,968,974,1023 +0397_00089 4,15,54,134,137,151,192,193,245,274,301,347,400,452,461,508,515,544,549,566,568,674,705,719,743,748,778,839,845,893,948,958,968,1001,1016 +0397_00090 12,17,20,49,73,89,101,105,134,138,141,153,164,170,174,178,220,270,281,282,302,311,326,327,330,346,347,369,433,435,461,473,508,515,530,550,562,563,580,597,613,620,624,626,632,640,660,676,705,719,724,727,728,733,743,772,786,787,790,791,805,905,909,929,936,947,968,970,974,1020 +0397_00091 17,26,72,122,134,160,212,226,304,405,515,550,620,626,640,676,698,712,733,741,763,787,825,850,907,946,947,968 +0397_00092 42,73,84,89,129,134,153,182,201,228,243,245,270,283,310,311,326,327,330,335,347,353,362,363,369,408,410,420,429,461,463,481,487,493,508,515,518,538,550,552,555,562,600,601,626,640,661,683,706,719,774,781,786,791,799,823,827,831,884,908,936,968,974,980,1009 +0397_00093 7,20,26,27,39,60,76,80,82,89,96,110,119,134,139,141,145,153,154,165,170,201,216,230,239,260,279,293,304,310,318,326,347,357,369,399,414,421,435,442,461,471,479,487,491,508,511,517,544,550,551,555,556,562,599,626,651,660,667,717,719,726,727,737,741,785,787,791,804,825,829,848,850,855,857,877,911,920,936,947,951,953,968,974,1006,1010,1011 +0397_00094 4,9,91,134,153,175,201,207,226,270,281,326,347,353,363,408,515,549,550,576,626,640,666,690,705,706,717,764,778,808,816,823,858,948,968,989,1008 +0397_00095 15,16,17,18,26,29,93,134,245,297,326,330,353,388,438,461,486,500,508,515,529,550,587,626,640,654,661,665,676,683,743,748,750,756,759,797,798,827,882,918,922,935,947,968,1005,1006 +0397_00096 5,15,26,32,54,58,87,89,125,134,193,195,245,260,269,316,318,325,355,451,452,461,488,490,499,508,534,593,598,600,626,636,656,671,716,734,771,814,818,833,857,883,936,948,954,964,968,971,980,983,1018 +0397_00097 42,73,84,89,129,134,153,182,201,228,243,245,270,283,310,311,326,327,330,335,347,353,362,363,369,408,410,420,429,461,463,481,487,493,508,515,518,538,550,552,555,562,600,601,626,640,661,683,706,719,774,781,786,791,799,823,827,831,884,908,936,968,974,980,1009 +0397_00098 14,15,26,35,54,89,106,108,117,122,134,146,157,165,170,180,189,209,210,215,222,238,245,256,260,278,288,311,320,323,347,350,381,397,420,435,437,461,477,488,492,494,499,508,513,535,555,562,567,568,569,572,603,607,609,626,635,651,675,694,719,727,734,756,769,772,804,819,824,850,855,863,873,875,878,893,894,901,907,915,936,948,968,974,1007,1012,1014,1020 +0397_00099 15,33,73,83,89,114,134,153,170,220,240,245,256,260,272,290,311,316,326,327,330,335,346,347,364,369,382,435,461,473,481,490,505,508,515,532,548,549,550,562,597,626,628,654,660,666,667,694,699,707,717,719,724,778,782,787,791,801,812,827,882,925,936,948,950,958,968,974,980,1006,1022 +0397_00100 15,29,33,83,114,126,134,204,245,256,272,290,335,364,461,499,508,515,532,548,550,620,626,640,654,663,676,694,717,733,756,759,782,801,827,917,925,927,936,947,950,968,1006 +0397_00101 14,15,26,35,54,55,62,73,89,106,108,117,120,122,134,146,153,157,167,170,179,189,209,222,238,240,245,254,260,265,266,278,288,291,294,311,323,326,327,330,341,346,347,350,369,381,389,397,420,435,437,461,467,488,492,494,499,508,513,535,549,555,562,567,568,569,572,576,607,608,609,626,635,651,660,675,694,697,699,719,732,734,756,769,772,787,791,804,819,824,825,850,855,873,875,878,889,893,894,901,907,915,936,948,964,968,971,974,978,1007,1012,1014,1020 +0397_00102 14,15,20,26,35,60,64,72,73,89,120,122,144,153,170,222,224,240,253,257,260,261,285,307,311,326,327,330,333,346,347,361,363,368,369,415,430,435,442,456,460,461,499,507,517,534,550,557,562,569,570,571,573,579,585,592,601,620,626,629,651,656,660,663,698,705,706,708,719,746,757,762,769,772,787,791,804,819,835,836,840,845,850,852,861,874,920,936,948,964,974,977,988,999,1011,1014 +0397_00103 17,20,21,93,101,128,133,134,141,148,226,304,339,353,369,371,381,430,476,508,515,550,551,598,626,637,640,657,676,706,712,727,735,825,850,884,905,947,951,968,1011 +0397_00104 15,18,26,32,40,74,89,103,134,141,144,153,173,197,203,209,216,219,232,233,243,245,253,257,260,350,375,382,410,461,471,508,534,584,605,609,611,624,625,626,629,634,648,652,664,681,682,699,768,780,812,819,829,832,855,881,892,906,936,948,961,964,968,977,978 +0397_00105 13,15,20,44,54,58,84,89,115,120,132,134,153,198,207,218,220,241,245,258,274,282,300,326,347,367,390,410,420,430,455,461,468,496,508,515,531,534,540,547,570,576,579,584,593,595,612,626,630,637,648,656,686,727,731,746,762,767,770,810,814,815,834,857,926,948,950,966,968,973,987,1001,1002,1018,1022 +0397_00106 15,26,39,54,58,60,81,89,116,134,143,158,198,204,220,222,245,259,262,274,285,371,430,436,441,443,448,455,461,463,473,478,499,502,508,534,593,626,656,710,716,763,769,772,803,834,876,905,936,948,968,984,1009,1018 +0397_00107 13,15,16,18,20,26,27,30,35,56,83,89,98,134,135,139,153,156,159,170,205,210,215,222,227,244,250,260,261,274,285,289,311,320,321,324,326,328,330,336,347,369,375,385,386,392,394,399,401,410,435,439,450,461,463,466,467,473,477,486,488,495,497,499,505,508,510,517,547,555,562,572,579,608,626,636,651,656,660,678,719,722,727,736,738,747,752,762,763,772,780,785,787,791,804,816,819,825,831,836,837,843,858,863,870,883,889,907,908,916,936,939,948,951,954,968,974,983,994,995,1009,1014 +0397_00108 15,16,17,26,93,134,195,226,245,269,326,335,353,361,369,379,381,438,461,476,500,508,515,527,529,550,626,640,661,676,683,748,750,753,759,797,798,811,827,835,918,922,935,936,947,968,970,1006,1007 +0397_00109 9,15,17,30,134,159,223,226,243,245,335,353,359,361,369,381,438,446,461,476,508,513,515,529,550,554,570,573,626,640,661,676,683,736,748,750,759,766,772,827,836,899,935,936,947,968,970,978,997 +0397_00110 15,54,57,64,74,134,192,245,260,274,284,293,316,347,400,421,452,461,505,508,515,534,544,549,550,566,568,743,748,778,812,837,839,948,964,968,1001,1004 +0397_00111 15,19,26,30,33,36,58,60,68,88,89,134,139,153,215,222,233,239,245,285,290,303,309,326,353,367,432,461,485,498,499,508,509,542,558,592,593,626,642,656,660,669,677,694,700,711,746,769,772,791,822,831,844,850,853,855,902,936,948,953,997,1012,1022 +0397_00112 4,20,94,120,134,141,160,164,177,188,304,347,349,368,401,437,469,508,510,515,549,551,626,705,727,744,778,803,825,850,931,948,968 +0397_00113 15,38,54,66,119,124,134,144,153,207,208,209,245,248,273,291,292,347,373,382,390,400,421,438,452,461,483,496,508,515,521,531,544,568,616,626,642,673,694,699,717,732,744,748,800,842,843,871,924,948,968,969,977,998,1001,1008,1012 +0397_00114 1,29,123,134,137,195,245,354,399,430,440,508,515,550,605,626,640,654,676,756,827,947,968,974 +0397_00115 17,26,72,122,134,160,212,226,304,405,515,550,620,626,640,676,698,712,733,741,763,787,825,850,907,946,947,968 +0397_00116 20,94,96,134,141,145,177,188,304,421,469,487,491,508,510,550,551,626,720,727,741,825,829,850,911,968,1010 +0397_00117 38,42,94,119,134,144,153,207,208,245,248,262,265,292,347,373,382,390,399,400,437,442,452,455,461,508,531,542,544,549,551,552,568,626,642,650,657,659,673,717,744,748,777,778,794,800,833,842,871,924,929,948,953,968,969,977,997,998,1012 +0397_00118 8,14,15,26,35,48,53,60,89,134,147,159,209,222,244,245,285,288,339,363,401,417,420,426,440,453,461,472,492,499,508,513,516,554,567,568,569,605,609,618,626,655,659,687,690,727,755,762,763,772,795,804,818,819,836,851,855,867,871,893,907,936,948,956,964,968,1012,1014,1020 +0397_00119 36,44,110,133,134,159,245,272,283,313,323,353,356,363,431,452,487,508,550,552,553,626,636,640,654,662,683,781,799,899,968 +0397_00120 15,20,26,45,73,89,96,100,119,120,134,141,145,150,153,170,177,230,240,260,261,304,311,326,327,330,344,346,347,369,421,435,438,439,461,471,481,487,491,499,504,508,513,515,518,550,551,556,562,574,594,618,626,651,657,660,667,674,714,717,719,723,727,737,741,749,769,787,791,804,819,822,825,829,841,850,855,875,911,936,948,968,974,978,1010,1022 +0397_00121 15,54,102,119,134,192,221,245,268,274,319,400,442,452,461,483,508,515,544,566,568,572,642,717,732,743,745,746,748,839,845,882,968,1001,1016 +0397_00122 14,15,18,20,26,27,30,35,56,80,83,89,98,103,134,135,136,139,151,153,156,159,163,170,193,205,210,215,222,227,244,245,250,260,274,282,285,289,311,320,321,326,330,336,347,369,375,377,385,386,392,394,399,401,410,435,439,461,463,466,467,473,477,486,488,495,499,505,508,510,516,517,547,555,557,562,572,579,608,626,636,651,656,660,678,719,727,736,747,752,762,763,772,780,785,787,791,804,816,819,822,825,831,836,837,843,857,858,863,870,883,889,908,916,926,936,939,948,951,968,974,994,1009,1014 +0397_00123 20,21,29,37,53,68,93,134,141,148,163,226,298,304,330,353,354,361,369,371,381,430,476,508,515,550,551,578,598,626,637,640,676,712,713,727,735,825,850,905,947,952,955,968 +0397_00124 42,56,91,97,119,134,157,220,245,347,352,409,437,442,452,461,463,473,503,508,513,531,549,552,570,642,659,683,700,712,717,744,748,778,794,830,833,842,855,899,943,948,954,968,1016 +0397_00125 60,96,129,134,145,278,300,304,421,481,487,491,508,514,550,578,627,741,825,829,850,881,968,1010 +0397_00126 13,15,17,44,68,73,89,129,134,206,245,264,268,269,282,334,353,362,405,461,508,515,529,534,540,550,575,620,624,626,640,657,661,676,683,733,735,750,759,796,827,947,962,968,979,991 +0397_00127 15,16,17,33,83,89,114,134,245,256,290,335,353,364,394,435,461,499,508,515,523,529,550,560,620,626,640,661,663,676,683,717,733,750,759,801,826,827,874,918,925,936,947,950,968 +0397_00128 15,97,119,134,186,204,209,220,228,245,286,347,352,390,409,421,437,438,452,461,469,483,508,513,515,531,549,570,597,616,642,683,717,732,744,748,778,830,842,855,899,918,948,968 +0397_00129 4,15,17,30,31,57,73,80,89,94,107,129,134,153,162,192,201,226,245,256,283,311,321,326,328,330,334,347,353,394,422,461,482,486,493,508,511,515,522,529,531,534,549,550,573,596,601,604,626,640,661,666,670,676,683,694,705,735,750,759,778,783,791,831,837,849,858,913,936,947,948,950,968,982,994,998,999,1007,1013 +0397_00130 9,15,17,134,139,200,223,243,245,335,353,438,446,461,499,508,513,515,529,550,554,570,573,619,620,626,640,661,676,683,733,736,748,750,759,766,827,899,935,936,947,968,978,997,1016 +0397_00131 3,5,13,15,21,26,73,74,89,131,134,161,188,197,220,238,245,260,281,299,347,363,378,402,407,460,461,491,492,499,508,527,536,545,549,573,626,643,654,663,686,710,757,767,778,813,829,847,851,889,895,902,909,912,918,927,928,932,936,948,964,968,974,979,984,1009 +0397_00132 15,29,42,54,59,70,71,107,134,245,344,398,435,442,443,461,500,508,515,550,576,585,626,640,654,656,676,681,748,750,756,759,783,798,835,861,927,935,947,968,996 +0397_00133 3,5,13,15,21,26,74,89,100,131,134,161,187,188,197,220,238,245,260,281,339,347,363,365,402,407,461,481,491,492,499,508,518,527,534,540,549,573,623,643,686,710,767,778,797,813,829,847,851,881,889,895,909,912,927,928,932,934,948,964,968,975,979,984,1009 +0397_00134 12,17,20,49,101,117,134,141,153,178,216,270,281,282,302,339,353,508,515,530,550,563,620,626,640,657,676,727,733,743,786,911,927,947,951,968,970,1020 +0397_00135 15,16,17,26,93,98,134,245,326,335,350,353,379,438,459,461,499,500,508,515,529,550,620,626,640,661,676,683,733,748,750,759,780,797,798,827,835,918,922,935,936,947,968,1006,1007 +0397_00136 13,42,102,119,134,192,227,245,261,274,319,347,376,400,437,452,461,508,515,544,549,552,566,568,585,625,642,657,671,717,744,748,763,778,794,796,824,919,948,968,997,1020 +0397_00137 9,15,20,26,35,48,55,60,69,73,89,91,100,105,120,134,146,153,159,170,176,179,209,222,238,240,245,249,250,260,265,285,294,298,302,311,325,326,327,330,335,340,341,346,347,351,359,361,369,381,389,420,435,443,450,453,461,467,470,492,499,508,513,516,555,562,567,568,569,576,606,608,609,618,626,632,651,660,673,691,694,712,719,726,727,762,769,772,787,790,791,803,804,822,824,825,836,845,851,855,869,876,878,880,886,893,924,934,936,948,956,964,968,971,974,978,982,985,988,991,1000,1001,1012,1020 +0397_00138 15,20,33,38,89,94,134,153,218,234,245,302,309,310,312,323,425,438,480,508,515,522,602,611,626,630,724,727,760,772,776,786,804,850,896,924,933,948,976,994,1022 +0397_00139 4,9,15,17,30,134,158,159,201,223,226,243,245,335,347,353,438,446,461,508,513,515,529,549,550,554,570,573,626,640,661,662,666,676,683,686,705,707,736,748,750,759,766,772,778,827,858,899,935,936,947,948,968,978,979,997 +0397_00140 4,9,15,17,30,98,134,197,223,243,245,303,335,347,353,359,385,438,446,461,508,513,515,529,549,550,554,570,573,618,626,640,661,676,683,705,709,736,748,750,759,766,772,778,783,827,899,935,936,947,948,968,970,978,997 +0397_00141 15,20,26,51,56,58,59,72,73,89,134,153,156,170,173,186,193,202,220,222,226,228,237,239,240,253,255,260,285,293,311,326,327,329,330,332,334,346,347,357,369,395,409,410,435,461,467,482,499,506,508,517,526,530,562,563,576,593,608,617,626,632,651,655,656,660,661,683,691,697,712,715,719,727,730,734,748,760,762,770,772,778,787,791,804,868,883,892,900,901,908,909,914,922,936,948,949,973,974 +0397_00142 2,9,15,26,32,35,48,55,60,89,91,100,105,134,146,159,176,209,215,222,238,245,249,250,260,265,285,288,298,302,325,327,335,340,341,347,359,361,371,381,389,420,443,450,453,461,467,492,499,508,513,516,555,562,567,568,569,606,609,618,626,632,694,712,719,726,769,772,790,803,812,822,824,836,845,851,855,857,869,876,878,880,893,934,936,948,956,964,968,974,978,985,988,991,1000,1001,1012,1020 +0397_00143 4,15,16,17,26,93,134,201,226,245,269,272,316,326,335,347,353,379,438,461,500,508,515,527,529,549,550,626,640,661,662,666,676,683,705,707,748,750,759,778,797,798,811,827,835,858,918,922,935,936,947,948,968,979,1006,1007 +0397_00144 4,15,17,44,73,89,129,134,192,197,206,226,245,264,282,303,334,347,353,362,405,423,444,461,508,515,529,534,540,549,550,575,618,624,626,636,640,656,657,661,676,683,705,709,735,750,759,778,796,904,947,948,962,968,979,991 +0397_00145 15,20,26,32,40,42,74,76,94,134,145,166,220,222,229,328,330,359,400,461,467,499,508,516,570,578,585,626,628,640,644,679,727,731,775,783,939,948,957,963,968,995,1022 +0397_00146 14,15,20,26,35,60,64,73,89,92,120,144,145,153,170,173,222,224,240,257,260,261,265,285,307,311,323,326,327,330,333,344,346,347,352,361,363,368,369,373,378,390,430,435,436,442,445,456,460,461,467,475,494,499,517,534,535,550,562,569,571,573,576,592,608,626,629,651,656,660,663,698,705,706,719,734,746,757,760,762,769,770,772,773,787,791,804,819,835,836,840,850,852,874,883,920,936,948,964,974,977,979,999,1011,1014 +0397_00147 4,15,63,73,82,89,114,134,164,189,204,242,245,261,277,282,290,347,375,400,437,445,461,486,508,515,522,532,549,551,566,604,616,626,642,656,670,677,678,693,705,711,744,778,803,814,819,856,903,906,908,910,936,948,962,968,973,980,1010,1012 +0397_00148 15,54,119,124,134,148,156,209,245,291,347,400,421,437,438,452,461,483,508,515,531,544,549,568,616,642,694,717,732,744,748,757,778,842,843,871,929,948,968,1001,1008,1012 +0397_00149 44,59,96,100,123,134,153,245,272,326,328,353,356,378,400,404,418,420,487,508,515,550,563,592,605,626,640,654,674,683,714,746,774,787,821,827,849,964,968,993 +0397_00150 6,42,119,134,245,262,265,347,400,437,442,452,461,506,508,531,544,549,552,568,642,650,657,659,717,744,748,777,778,794,833,842,871,929,948,953,954,968,997,1012 +0397_00151 6,15,26,50,58,73,80,89,96,123,134,150,153,170,179,193,206,219,222,233,237,245,246,250,272,274,279,285,311,326,327,330,346,347,360,369,372,385,392,432,435,456,461,498,499,508,544,562,574,593,613,626,656,660,672,701,719,730,731,734,772,778,786,787,791,837,844,855,886,902,907,936,948,959,968,974,994,997,998,1008,1012,1022 +0397_00152 15,27,63,96,134,155,230,283,353,365,373,487,550,577,616,626,627,640,657,725,739,781,935,968,997 +0397_00153 9,13,14,15,25,26,35,52,75,89,104,112,117,132,134,170,179,189,203,210,214,215,222,238,244,245,255,256,260,288,311,320,321,347,370,372,376,400,405,435,443,448,451,452,458,461,477,488,489,491,492,499,508,544,547,555,562,564,568,593,626,642,651,662,681,717,719,727,767,772,804,855,863,878,888,894,898,904,907,936,948,950,968,974,976,984,1014,1020,1022 +0397_00154 15,29,33,83,114,126,134,204,245,256,260,272,290,335,347,364,461,481,505,508,515,532,548,549,550,626,640,654,666,676,694,717,756,759,778,782,801,812,827,917,925,927,936,947,948,950,958,968,980,1006 +0397_00155 15,26,56,60,62,76,89,91,103,125,134,146,148,153,176,193,197,207,220,222,229,245,285,288,318,320,326,343,363,369,407,420,452,455,461,470,492,499,508,534,540,566,567,571,594,598,603,609,618,623,626,628,630,649,650,656,678,689,698,717,722,727,740,753,772,776,802,806,829,832,838,866,890,918,931,936,937,939,948,949,957,964,968,987,989 +0397_00156 12,13,26,30,42,89,102,119,134,153,166,192,227,245,261,274,319,326,347,400,452,455,461,499,508,515,523,544,555,566,568,573,585,619,625,642,657,671,717,744,748,763,774,794,796,800,817,829,830,948,953,968,997,1020 +0397_00157 44,96,123,134,149,153,161,226,244,245,272,328,353,356,400,456,487,508,550,569,605,626,640,654,683,714,821,827,964,966,968,993,1022 +0397_00158 15,26,93,128,134,195,226,245,259,260,269,316,326,335,347,353,361,369,379,381,425,438,442,461,476,500,505,508,513,515,527,549,550,626,640,661,683,697,748,753,778,797,798,811,827,835,918,922,936,948,951,968,970,1007 +0397_00159 36,44,80,86,98,134,191,220,245,272,273,283,353,431,458,485,487,508,513,550,552,570,626,640,649,654,667,683,781,799,827,866,898,899,948,968 +0397_00160 36,44,71,95,113,123,134,153,243,245,258,270,272,283,326,347,353,408,412,418,420,487,508,515,550,552,590,601,626,640,650,654,661,667,683,719,761,774,781,799,809,827,873,953,968 +0397_00161 15,19,26,30,36,58,60,88,89,119,133,134,139,153,208,215,222,233,239,245,285,309,326,343,367,432,452,461,498,499,508,554,558,592,593,626,642,656,660,694,700,717,746,769,772,791,814,822,831,844,850,852,853,855,902,913,936,948,953,968,997,1010,1022 +0397_00162 4,9,15,30,112,119,134,151,158,167,215,223,245,272,295,328,335,347,353,437,438,446,461,508,513,515,549,550,554,570,573,626,640,673,678,683,686,704,705,707,709,711,732,738,744,748,772,778,783,899,927,936,948,953,968,971,978,1020 +0397_00163 4,9,15,30,112,134,151,193,223,245,272,283,335,347,367,413,437,438,446,461,469,508,513,515,549,550,551,554,570,573,582,678,683,686,705,707,709,725,732,738,744,748,772,778,783,819,899,922,932,936,948,968,978,1011 +0397_00164 15,20,44,56,58,89,115,134,138,160,220,245,274,302,307,364,454,473,508,512,540,649,660,666,762,871,934,948,968,971,1008 +0397_00165 1,15,17,21,26,56,60,62,63,76,89,95,103,125,134,140,146,153,182,184,193,207,220,222,229,237,245,255,285,288,309,326,343,369,407,420,430,452,455,456,457,461,470,474,490,492,499,508,534,540,546,594,599,603,618,626,656,675,689,722,723,727,740,758,772,802,806,811,813,848,855,866,881,890,900,931,939,948,957,968,974,987,989,1004,1009,1020 +0397_00166 2,8,9,14,15,26,32,35,48,53,55,60,89,91,105,134,146,147,159,209,215,222,245,250,260,265,285,288,298,325,327,339,340,341,347,363,371,381,389,420,426,440,453,461,467,472,492,499,508,513,516,554,555,567,568,569,606,609,618,626,687,712,719,727,755,763,772,790,795,804,812,819,822,836,845,851,855,857,867,869,871,880,893,907,934,936,948,956,964,968,974,978,985,1012,1014,1020 +0397_00167 15,26,35,58,77,89,113,134,233,235,238,299,406,498,499,593,609,630,758,772,928,948,963,964,1022 +0397_00168 15,87,89,96,134,145,197,205,219,241,245,304,347,368,373,418,421,461,466,487,491,508,513,534,540,549,550,568,583,703,737,741,778,792,825,829,850,880,931,948,965,968,1010,1011,1012 +0397_00169 96,123,134,201,220,245,272,330,347,353,400,418,437,487,499,503,508,515,549,550,563,605,626,639,640,654,659,683,714,744,778,787,827,925,947,948,959,964,968,993,1008 +0397_00170 26,30,42,89,94,119,134,153,166,245,262,265,347,400,437,442,452,455,461,499,508,523,531,542,544,549,552,555,568,573,619,642,650,657,659,717,744,748,777,778,794,800,817,829,830,833,842,871,921,929,948,953,968,997,1012 +0397_00171 15,26,33,35,77,89,134,193,198,220,238,274,299,466,473,495,499,609,781,834,896,914,948,964,968 +0397_00172 15,26,30,54,66,89,119,124,134,153,166,209,245,291,347,400,421,438,452,461,483,499,508,515,521,523,531,544,555,568,573,616,619,642,694,699,717,732,744,748,775,800,817,829,830,842,843,871,914,948,953,968,1001,1008,1012 +0397_00173 20,36,44,51,71,94,95,123,134,169,170,176,211,245,258,272,283,353,408,412,418,456,458,480,487,508,515,550,552,626,640,650,654,661,667,683,719,727,781,799,827,853,873,897,968,1022 +0397_00174 42,54,77,96,134,142,145,166,223,245,249,277,297,335,347,353,386,391,421,437,446,460,461,487,508,513,515,536,549,550,570,573,586,619,626,640,661,683,744,748,778,789,803,812,823,899,927,948,968,978,987,1016 +0397_00175 9,15,17,96,134,145,200,223,243,245,249,335,353,421,438,446,461,487,508,513,515,529,536,550,554,570,573,619,626,640,661,676,683,736,748,750,759,766,812,827,899,935,947,968,978,987,997 +0397_00176 4,15,21,51,93,96,98,134,144,193,197,215,245,257,259,303,328,335,347,348,353,386,419,437,438,461,468,500,508,514,515,549,550,551,588,590,618,626,640,659,683,705,709,710,720,744,748,778,798,811,819,827,936,948,968,970,996 +0397_00177 9,15,17,134,200,223,243,245,260,335,347,353,438,446,461,481,505,508,513,515,529,549,550,554,570,573,619,626,640,661,666,676,683,736,748,750,759,766,778,812,827,899,935,936,947,948,968,978,980,997,1016 +0397_00178 36,44,71,134,245,258,272,283,324,353,386,487,506,508,550,552,626,640,654,667,683,781,799,827,968,993 +0397_00179 13,15,44,68,73,89,111,128,129,134,200,206,245,259,260,264,268,269,282,316,334,347,353,362,405,425,461,505,508,515,534,540,549,550,575,620,624,626,640,657,661,676,683,733,778,796,827,947,948,951,962,968,1023 +0397_00180 4,12,15,20,40,62,79,91,101,105,134,145,153,175,201,207,225,226,231,270,280,281,282,283,337,347,353,387,390,408,436,483,508,511,515,530,549,550,626,635,640,657,666,705,706,711,727,778,779,786,826,858,948,968,994 +0397_00181 35,89,107,123,128,134,164,170,207,210,215,220,222,245,252,258,260,280,299,311,320,329,347,353,406,408,412,418,435,461,464,473,486,508,515,562,626,628,640,650,654,661,683,686,719,724,725,727,741,793,814,827,837,863,904,934,936,948,968,974 +0397_00182 15,21,56,71,89,102,134,171,207,210,220,228,245,274,300,310,312,329,401,407,410,446,456,461,466,493,508,534,599,630,635,644,649,656,676,689,717,719,735,742,749,767,849,886,904,933,943,948,950,957,968,987,1022 +0397_00183 9,15,82,91,95,96,134,145,150,200,223,245,249,272,335,420,421,434,446,461,487,508,513,536,550,573,585,619,654,701,714,748,799,812,820,899,931,968,984,987 +0397_00184 2,4,15,50,97,134,158,186,193,201,220,245,328,330,347,369,409,410,438,461,506,508,513,515,519,549,570,577,587,597,626,640,683,705,748,778,830,855,899,900,948,968 +0397_00185 2,8,14,15,20,24,26,35,47,60,84,89,91,92,120,134,146,147,159,191,209,215,222,226,245,254,260,265,285,288,294,325,341,347,359,381,389,420,440,453,461,466,472,492,499,508,513,516,521,549,554,555,567,568,569,571,606,609,618,626,662,687,697,699,712,719,721,727,755,762,763,766,772,790,795,819,822,851,855,873,886,893,934,936,948,956,962,964,968,974,978,982,1012,1014,1020 +0397_00186 14,15,20,26,27,35,39,48,60,73,80,89,94,106,134,153,161,170,174,179,193,215,220,222,238,240,252,260,268,274,282,285,289,303,311,325,326,327,330,346,347,369,384,385,388,399,422,435,443,446,461,467,473,482,495,499,508,534,540,562,569,570,572,604,626,635,651,656,660,683,686,712,719,720,727,734,746,747,755,769,772,787,791,797,804,819,834,852,898,916,936,948,968,974,1014,1018,1022,1023 +0397_00187 96,123,134,245,272,400,487,508,547,550,605,654,714,827,964,968 +0397_00188 20,36,64,109,119,153,278,319,361,419,451,508,530,537,577,627,663,698,739,756,757,762,850,896,948,1014 +0397_00189 2,9,14,15,26,32,35,48,55,60,89,91,105,117,122,134,146,147,159,189,209,215,222,238,245,250,260,265,285,288,298,325,327,340,341,347,371,381,389,420,437,453,461,467,488,492,499,508,513,516,531,535,555,567,568,569,606,609,618,626,694,712,719,727,734,755,763,772,790,812,822,824,836,845,851,855,857,869,878,880,893,894,907,915,934,936,948,956,964,968,974,978,985,1012,1014,1020 +0397_00190 14,15,26,30,41,64,75,89,116,119,133,134,137,139,151,179,193,215,222,229,245,251,272,293,310,323,374,400,446,452,457,461,467,499,508,518,534,540,563,568,569,573,574,586,599,603,611,635,656,658,660,686,699,716,759,770,772,800,810,812,829,855,871,890,894,906,926,948,950,963,968,986,1014 +0397_00191 12,15,21,26,48,89,102,128,134,143,211,220,222,245,266,274,300,312,329,401,407,410,421,446,456,461,473,483,491,508,533,534,554,577,584,644,649,676,702,717,735,742,780,782,783,788,829,845,848,907,943,948,950,968,987,989 +0397_00192 1,15,79,96,123,134,230,245,272,309,487,498,508,550,636,654,675,714,716,721,742,827,924,936,968,988 +0397_00193 4,20,69,95,124,134,141,148,153,158,201,226,257,304,347,353,362,487,508,515,517,549,550,551,557,578,626,640,644,666,705,712,727,735,778,825,850,858,931,948,968,990,999 +0397_00194 6,15,26,58,80,89,96,134,139,153,179,193,206,219,222,233,237,245,246,250,272,274,285,326,360,372,385,432,438,461,468,481,498,499,508,544,593,626,653,656,672,713,730,731,772,778,786,791,844,855,886,902,907,948,968,997,998,1008,1012,1022 +0397_00195 13,20,42,102,119,134,142,153,179,192,227,245,260,261,274,319,326,347,400,452,455,461,507,508,515,544,566,568,585,625,642,657,663,671,698,717,724,741,744,748,757,762,763,774,794,796,800,850,872,948,968,997,1020 +0397_00196 11,15,19,26,32,44,54,89,107,119,122,128,134,153,170,205,214,222,237,238,243,245,257,260,261,272,283,325,337,346,378,404,450,452,460,461,467,499,508,534,584,626,634,641,643,661,665,727,735,741,778,783,786,832,837,847,855,918,948,950,964,968,1014 +0397_00197 13,15,44,68,73,89,92,93,95,96,134,145,150,159,245,272,282,296,348,362,380,416,421,461,477,487,508,534,540,550,555,575,592,654,657,689,714,763,807,903,968 +0397_00198 17,123,134,164,207,220,222,245,258,280,329,353,354,387,406,408,412,418,508,515,529,626,640,650,654,661,676,683,686,703,814,827,837,850,868,904,947,948,968 +0397_00199 4,5,14,15,20,26,27,30,35,60,61,80,89,94,134,139,151,153,154,161,169,170,174,193,210,215,220,222,238,250,252,253,260,267,268,274,282,285,289,299,311,320,326,347,365,377,385,401,435,443,461,467,473,477,482,483,487,495,499,508,540,562,570,572,604,608,626,636,651,656,674,678,693,695,711,719,727,747,755,760,770,772,778,782,804,805,813,819,822,831,836,838,852,863,867,887,892,915,916,936,938,939,948,964,968,974,987,1009,1014,1022 +0397_00200 36,44,71,96,123,134,245,258,272,283,353,386,400,487,508,550,552,605,626,640,641,654,667,683,714,719,781,799,827,964,968,993,1022 +0397_00201 2,9,14,15,20,26,35,48,55,60,89,91,92,105,117,120,122,134,146,147,159,182,189,209,215,222,238,245,250,260,265,285,288,293,294,298,325,327,329,340,341,347,381,389,420,437,453,461,467,488,492,499,508,513,516,521,531,535,555,567,568,569,606,608,609,618,626,694,712,719,727,734,755,762,763,772,790,822,824,836,845,851,855,869,878,880,886,893,894,907,915,924,934,936,948,956,964,968,974,978,982,983,985,1012,1014,1020 +0397_00202 15,54,55,58,72,89,126,134,220,245,272,274,300,317,343,375,410,424,443,455,461,486,508,533,534,543,585,593,609,630,656,697,716,725,731,767,772,810,838,863,894,948,949,968,987,1018,1020,1022 +0397_00203 96,119,123,134,143,201,220,245,272,328,330,353,356,383,400,418,487,508,515,519,550,563,570,592,605,626,640,654,683,714,787,821,827,948,964,968,993 +0397_00204 10,15,20,51,52,106,109,134,144,153,167,169,228,245,249,267,328,343,353,360,373,378,383,408,413,438,461,473,474,508,515,619,626,630,633,640,663,683,696,698,707,726,739,741,746,748,752,757,762,764,774,781,786,802,808,827,850,858,921,938,948,968,977,999 +0397_00205 15,20,54,66,119,124,134,142,153,179,209,245,260,291,347,400,421,438,452,461,479,483,507,508,515,521,531,544,568,616,642,663,694,698,699,717,732,741,744,748,757,762,800,842,843,850,871,872,948,968,1001,1008,1012 +0397_00206 20,77,93,96,134,141,145,161,176,298,304,312,373,421,487,491,508,550,551,599,637,727,741,804,825,829,850,897,898,911,968,1010 +0397_00207 15,16,54,58,86,89,134,137,140,147,171,227,233,245,319,321,408,419,443,448,453,455,461,463,486,498,506,508,534,593,610,656,710,716,772,814,913,1009,1018,1022 +0397_00208 15,21,28,39,41,47,49,89,122,134,146,171,182,191,220,245,252,260,349,359,367,378,392,423,450,461,476,482,487,508,550,602,610,616,647,654,683,711,725,774,781,798,808,827,840,842,871,926,943,948,968,997,1012 +0397_00209 4,12,13,15,20,40,62,79,91,134,145,153,175,201,207,225,226,231,270,280,281,282,283,337,347,353,387,390,399,408,436,483,508,511,515,530,549,550,556,626,635,640,657,666,705,706,711,727,755,778,779,781,786,826,858,948,968,994 +0397_00210 15,20,26,54,66,89,119,124,134,153,166,209,239,245,260,280,291,347,355,400,419,421,438,452,461,479,483,487,489,499,507,508,515,521,523,530,531,544,568,573,616,642,653,664,694,699,717,725,726,732,744,748,757,762,800,801,829,842,843,850,871,872,948,968,976,1001,1008,1012 +0397_00211 9,15,32,63,64,96,134,145,155,170,200,223,245,249,300,304,335,340,377,421,422,446,461,487,508,513,536,550,570,573,577,606,616,618,619,655,683,701,721,725,739,748,812,899,935,968,972,978,987 +0397_00212 7,15,21,25,26,44,49,88,89,117,132,134,148,184,214,215,222,236,245,255,288,308,315,351,357,399,400,492,499,508,513,530,533,540,547,566,568,602,603,629,693,742,747,759,772,782,809,816,844,850,898,915,948,949,968,976,995,1022 +0397_00213 4,12,18,20,21,62,64,69,91,94,101,134,137,145,153,154,172,175,201,226,270,281,283,312,337,347,353,408,481,496,508,515,530,549,550,551,617,623,626,640,666,705,706,711,727,778,786,826,850,855,858,891,915,948,968,994 +0397_00214 15,17,31,40,131,134,138,144,207,220,221,245,274,283,294,326,332,349,353,355,357,364,367,466,472,508,513,515,542,566,582,586,597,626,640,671,676,702,707,748,779,794,802,827,852,880,902,913,927,948,968,976,1015 +0397_00215 4,5,8,14,15,25,26,32,35,37,44,60,89,115,128,134,142,144,151,158,161,170,194,204,210,212,215,222,241,259,260,274,285,288,311,317,320,324,333,338,347,351,355,426,435,437,440,460,461,463,467,471,473,477,482,492,494,499,517,526,527,528,539,540,548,562,566,579,591,607,608,616,618,626,651,667,685,693,694,709,711,712,714,719,727,730,746,753,757,772,782,804,813,818,819,820,829,832,836,863,873,887,921,927,936,937,939,948,964,968,974,983,985,993,998,999,1022 +0397_00216 36,44,71,95,123,134,164,207,220,222,245,258,272,280,283,329,353,406,408,412,418,487,508,515,550,552,626,640,650,654,661,667,683,686,719,781,799,814,827,837,873,948,968 +0397_00217 13,14,15,25,26,32,35,44,53,60,89,91,98,99,115,128,134,138,144,146,151,153,170,173,204,210,212,214,215,222,227,241,252,259,260,269,274,280,285,288,311,314,320,323,326,330,347,381,385,392,395,400,426,435,437,439,456,460,461,467,471,473,477,492,494,499,514,517,528,539,540,547,548,562,566,591,592,603,608,618,626,651,693,694,709,711,714,719,727,739,746,753,757,760,770,772,782,787,791,804,813,822,829,832,863,873,896,936,937,939,948,964,968,974,983,998 +0397_00218 28,41,128,134,146,182,191,192,220,245,306,325,367,378,392,423,461,476,482,487,508,529,550,592,602,610,616,643,647,649,654,676,681,683,717,725,774,781,798,808,815,827,911,943,948,950,968,978,989,997 +0397_00219 15,21,25,26,39,40,41,47,49,89,134,146,169,178,222,228,237,245,252,260,316,349,351,359,382,428,450,458,461,465,473,484,499,508,550,652,654,677,683,694,711,730,798,827,840,842,871,919,926,937,943,948,968,979,988,1012,1022 +0397_00220 6,11,15,44,57,82,95,96,134,150,153,211,245,272,287,326,384,461,487,504,508,550,555,585,626,640,646,654,656,681,689,714,748,763,800,861,968 +0397_00221 9,15,63,96,115,134,143,145,200,223,245,249,335,420,421,442,446,461,487,508,513,515,536,539,550,573,577,619,632,635,639,654,655,673,746,748,787,799,811,812,825,899,919,935,968,987 +0397_00222 14,15,19,20,26,27,30,36,60,80,89,94,134,139,151,153,161,169,174,193,210,215,222,238,239,250,252,253,268,274,282,285,289,326,333,365,377,385,401,443,473,482,483,495,499,508,540,570,572,604,626,636,656,674,678,694,695,700,727,747,755,769,772,791,819,822,831,853,916,936,948,964,968,1009,1014 +0397_00223 14,15,20,26,27,35,39,48,60,80,89,94,134,174,179,193,214,215,222,238,252,268,274,282,285,289,325,333,384,385,388,399,422,443,446,467,473,482,495,499,508,534,540,569,570,572,595,604,626,635,654,656,720,727,734,746,747,755,769,772,786,791,819,834,852,898,916,920,936,948,968,1014,1023 +0397_00224 10,12,15,20,46,65,89,94,134,142,147,171,193,209,213,220,245,260,444,485,486,488,508,531,557,598,603,626,692,716,719,727,755,762,768,772,792,801,812,849,850,908,948,949,1022 +0397_00225 107,123,128,134,164,207,220,222,245,252,258,260,280,329,347,353,363,406,408,412,418,425,505,508,515,549,626,628,640,650,654,661,683,686,778,780,814,827,837,904,948,951,968 +0397_00226 4,12,13,15,20,40,62,79,91,134,145,153,175,201,207,225,226,231,270,280,281,282,283,337,347,353,387,390,399,408,436,483,508,511,515,530,549,550,556,626,635,640,657,662,666,705,706,711,727,755,778,779,781,786,826,858,948,968,994 +0397_00227 44,89,123,134,245,272,278,305,361,487,508,526,537,550,576,577,606,624,654,683,703,736,781,804,827,899,908,924,935,968,981,986 +0397_00228 3,14,15,20,26,35,60,89,94,134,135,167,169,179,184,185,193,214,222,238,244,245,285,287,289,321,384,422,423,499,508,513,526,540,556,570,609,626,636,640,654,656,689,696,698,710,711,727,733,769,772,786,790,791,805,819,838,852,855,885,916,920,922,934,936,948,965,968,978,998,1009,1014 +0397_00229 13,14,15,25,26,32,44,53,60,73,89,91,99,115,128,134,144,146,151,153,170,173,204,212,214,222,240,241,252,259,260,269,274,280,285,288,311,326,327,330,346,347,369,381,400,426,435,437,456,460,461,471,473,492,499,514,517,528,539,540,547,548,562,566,591,592,603,618,626,651,660,693,694,709,711,714,719,739,746,753,757,772,782,787,791,804,813,818,822,829,832,863,873,936,937,948,964,968,974,983,998 +0397_00230 15,25,26,40,41,89,128,134,146,169,178,192,220,222,228,237,245,306,316,342,351,382,428,461,465,473,484,485,499,508,529,550,643,649,652,654,676,677,681,683,694,717,730,774,798,815,827,911,919,937,948,950,968,978,988,989,1022 +0397_00231 5,14,15,25,26,32,37,44,57,60,89,115,128,134,144,151,204,212,222,241,259,260,274,285,288,317,338,351,355,380,385,426,437,438,460,461,471,473,492,499,517,528,539,540,548,562,566,591,607,616,618,626,628,693,694,709,711,714,746,753,757,768,769,772,813,818,829,832,863,873,933,936,937,948,964,968,983,985,998 +0397_00232 10,15,20,44,89,93,101,111,115,134,140,151,158,201,220,221,237,264,278,300,328,330,337,345,347,349,353,367,383,427,430,462,494,506,508,515,520,549,583,592,603,626,640,705,727,779,797,840,850,948,968,988,1004 +0397_00233 13,20,42,64,102,119,134,153,192,227,239,245,260,261,274,280,319,326,347,361,400,419,452,455,461,507,508,515,523,530,537,544,566,568,585,625,642,657,663,664,671,698,717,724,744,748,756,757,762,763,774,794,796,800,801,847,850,872,896,948,968,997,1014,1020 +0397_00234 15,40,131,134,138,144,207,220,221,245,252,260,274,283,294,326,347,349,353,355,357,364,367,425,465,466,472,505,508,513,515,532,549,566,586,597,626,640,650,671,702,707,748,761,776,778,779,794,802,827,880,902,913,948,968,976,996 +0397_00235 15,20,54,64,66,119,124,134,153,209,239,245,260,280,291,347,361,400,419,421,438,452,461,479,483,507,508,515,521,523,530,531,537,544,568,616,642,663,664,694,698,699,717,732,744,748,756,757,762,800,801,842,843,847,850,871,872,896,948,968,1001,1008,1012,1014 +0397_00236 45,56,62,66,134,153,159,194,211,245,283,297,310,326,440,462,485,508,513,556,617,626,640,647,662,689,716,726,755,778,781,786,794,826,827,845,899,948,968,994,1006 +0397_00237 8,29,34,44,79,94,125,134,147,206,207,220,225,286,317,452,513,529,549,553,644,665,699,779,802,812,948,949,968,994 +0397_00238 7,14,15,20,25,26,35,39,45,53,58,60,89,94,115,179,191,193,214,222,225,250,285,304,333,384,401,406,419,454,463,482,492,499,502,508,509,517,547,570,572,595,604,608,618,626,654,656,657,727,737,762,769,772,786,791,837,847,852,854,873,892,920,936,948,950,964,995,1007,1014 +0397_00239 14,15,20,26,27,35,60,80,89,94,134,161,169,174,179,193,214,215,222,238,250,252,253,268,274,282,285,289,333,365,377,384,385,401,443,473,482,483,495,499,508,540,570,572,595,604,626,636,654,656,674,678,695,727,746,747,755,769,772,786,791,819,852,916,920,936,948,964,968,1009,1014 +0397_00240 14,15,18,20,26,27,35,60,80,89,94,115,134,135,163,174,179,193,205,214,222,244,250,260,274,282,285,289,321,333,377,384,394,401,463,473,482,488,495,499,508,545,570,572,595,626,636,654,656,661,678,727,746,747,763,765,769,772,780,786,791,819,828,843,852,916,920,936,948,951,964,968,1009,1014 +0397_00241 15,26,45,54,55,62,67,79,80,85,89,104,134,149,153,193,199,209,220,244,267,270,272,282,283,334,345,353,410,412,451,456,461,492,499,515,524,568,573,601,626,640,715,746,767,772,778,784,786,797,826,872,941,948,963,968,977,994,1013,1022 +0397_00242 45,50,64,100,134,145,153,154,186,264,283,295,309,312,315,328,334,353,361,372,396,447,481,487,514,516,524,538,546,550,556,575,579,588,599,626,640,662,708,719,741,778,781,786,794,811,817,850,864,870,934,945,948,968,1019 +0397_00243 14,15,26,27,35,60,80,89,101,134,135,139,153,157,163,174,176,179,187,193,214,222,260,274,282,285,289,299,321,326,333,377,384,394,457,473,482,488,495,499,518,536,540,572,595,611,616,626,636,654,656,746,747,763,769,772,775,780,786,791,818,843,852,916,920,936,948,951,968,1009,1014 +0397_00244 13,15,25,26,44,49,53,60,89,99,115,134,144,153,184,205,207,214,219,222,231,269,274,280,285,288,327,331,343,351,389,400,458,470,473,492,494,499,515,540,547,566,567,586,618,626,690,696,698,726,727,757,772,778,782,793,795,802,806,818,822,874,883,904,936,944,948,961,968,992 +0397_00245 37,45,50,62,64,100,134,153,154,164,186,283,295,309,312,328,334,353,361,396,481,487,524,538,546,550,556,579,588,599,626,632,640,662,719,741,778,781,785,786,794,811,850,864,870,897,934,945,948,968,994 +0397_00246 13,14,15,25,26,32,44,53,60,89,99,115,128,134,144,151,184,204,212,214,222,241,259,260,269,274,280,285,288,351,400,426,437,458,460,461,471,473,492,499,517,528,539,540,547,548,566,591,618,626,690,693,694,696,709,711,714,746,753,757,772,782,793,813,818,822,829,832,863,873,874,936,937,948,964,968,983,998 +0397_00247 13,14,15,25,26,32,44,53,60,89,99,115,128,134,144,151,184,204,212,214,222,241,259,260,269,274,280,285,288,351,400,426,437,458,460,461,471,473,492,499,517,528,539,540,547,548,566,591,618,626,690,693,694,696,709,711,714,746,753,757,772,782,793,813,818,822,829,832,863,873,874,936,937,948,964,968,983,998 +0397_00248 14,15,26,32,60,89,128,151,159,204,212,222,241,244,259,260,285,288,401,414,417,426,437,453,460,461,471,492,499,517,528,539,548,566,591,605,609,618,626,637,655,659,690,692,693,694,698,711,714,736,746,753,762,772,813,818,829,832,851,861,863,873,936,937,948,949,952,964,983,998,1022 +0397_00249 14,15,26,32,60,89,128,151,159,204,212,222,241,244,259,260,285,288,401,414,417,426,437,453,460,461,471,492,499,517,528,539,548,566,591,605,609,618,626,637,655,659,690,692,693,694,698,711,714,736,746,753,762,772,813,818,829,832,851,861,863,873,936,937,948,949,952,964,983,998,1022 +0397_00250 6,20,26,45,62,94,101,134,153,167,241,283,353,456,462,487,508,524,538,550,556,626,637,640,662,681,708,719,727,755,761,778,781,786,794,826,945,948,968,994 +0397_00251 6,20,26,45,50,62,64,94,101,134,153,154,163,167,241,283,312,353,361,456,462,481,487,508,524,538,550,556,558,599,626,637,640,662,681,708,719,727,755,761,778,781,786,794,826,850,864,945,948,968,994 +0397_00252 15,16,20,26,64,89,96,115,124,134,149,153,175,197,207,210,222,245,253,257,274,282,283,297,309,327,361,375,388,406,411,412,499,508,541,557,562,597,625,626,629,640,652,663,676,686,689,696,698,699,700,717,727,757,761,762,774,802,819,830,831,850,860,874,890,908,914,923,924,938,948,984,1011 +0397_00253 6,20,26,45,50,62,64,94,101,134,153,154,163,167,241,283,312,353,361,456,462,481,487,508,524,538,550,556,558,599,626,637,640,662,681,708,719,727,755,761,778,781,786,794,826,850,864,945,948,968,994 +0397_00254 14,15,26,27,35,60,80,89,134,135,163,174,179,193,214,222,260,274,282,285,289,293,317,321,333,377,384,394,456,473,482,488,495,499,524,572,595,626,636,654,655,656,689,733,744,746,747,763,769,772,780,786,791,843,852,854,916,920,921,936,948,951,965,968,1009,1014 +0397_00255 7,14,15,19,20,26,29,35,45,53,58,60,89,115,179,191,193,214,222,225,248,285,304,310,333,370,384,419,454,482,489,492,499,502,517,559,595,604,618,626,632,654,655,656,733,737,762,769,772,786,791,837,847,852,854,873,892,920,925,936,948,950,965,1007,1014 diff --git a/processed_data/0397/0397_fingerprints_ecfp6_isomeric_success.tsv b/processed_data/0397/0397_fingerprints_ecfp6_isomeric_success.tsv new file mode 100644 index 000000000..0d092ba96 --- /dev/null +++ b/processed_data/0397/0397_fingerprints_ecfp6_isomeric_success.tsv @@ -0,0 +1,157 @@ +id bits.on +0397_00002 15,54,85,89,93,134,153,167,192,197,200,216,220,245,274,300,301,303,311,326,347,351,353,397,400,442,452,461,493,508,515,533,544,557,562,566,567,568,602,626,640,674,689,705,719,743,748,765,810,839,845,936,938,968,974,1001,1012,1016 +0397_00003 15,17,39,40,73,89,134,182,231,252,328,337,353,367,387,415,444,461,465,511,515,534,540,552,564,592,606,626,640,648,667,676,698,719,726,728,750,752,759,888,936,941,947,968,1008,1019 +0397_00004 4,11,20,23,26,54,69,89,92,134,147,151,153,211,219,226,328,347,353,396,411,421,442,449,461,491,508,515,544,555,557,592,604,605,608,626,627,640,648,693,716,727,744,752,778,819,855,897,936,959,968,974,979,1011 +0397_00006 15,20,21,26,39,73,89,94,97,134,141,147,148,161,174,187,193,213,226,227,298,304,347,353,369,371,381,430,476,490,508,515,550,551,570,589,598,599,626,640,675,712,717,719,727,735,737,762,768,800,819,825,850,855,898,936,968,987,1010 +0397_00007 3,15,17,40,73,89,129,134,182,214,226,228,231,259,288,337,353,369,371,381,394,413,415,444,461,476,494,503,511,515,534,540,550,552,564,588,594,626,640,676,750,759,888,904,936,947,951,968,1019 +0397_00008 15,17,20,39,40,73,89,129,134,182,226,258,280,281,317,335,337,353,369,381,415,444,461,476,503,511,515,517,534,540,550,552,626,640,676,712,718,719,726,750,753,756,759,873,936,947,961,968,1019 +0397_00010 20,21,94,134,141,148,177,188,226,268,304,353,369,371,381,430,469,476,508,510,515,550,551,598,626,640,712,727,735,825,850,968 +0397_00011 15,26,53,58,85,89,90,93,104,134,153,199,200,216,222,239,245,260,273,298,300,311,326,347,351,397,426,442,461,471,493,495,497,508,513,549,557,562,590,602,626,639,652,656,662,669,689,701,719,743,770,808,817,850,855,858,901,912,927,928,936,946,950,968,973,974,1012,1017 +0397_00012 5,15,17,20,24,39,40,42,54,73,89,106,110,129,134,168,182,226,228,231,314,353,365,369,381,444,461,465,476,503,507,515,519,534,540,550,552,570,580,586,594,623,626,640,642,643,667,676,701,715,717,719,728,732,750,759,787,841,852,888,895,936,941,947,951,968,980,1004,1005,1015 +0397_00014 4,42,85,89,93,134,153,189,192,200,216,220,245,261,274,300,301,311,316,326,328,347,351,400,442,452,461,483,493,508,515,533,544,549,557,562,566,568,602,624,625,626,640,657,689,705,719,743,744,748,778,796,810,811,856,862,877,928,936,948,968,974,997,1020 +0397_00018 15,17,39,40,73,89,129,134,182,226,228,231,252,331,337,353,365,367,369,381,415,444,461,465,476,503,511,515,534,540,550,552,564,594,626,640,667,676,719,726,728,750,759,888,936,947,951,968,1019 +0397_00019 5,15,20,38,62,89,96,120,134,144,145,153,154,156,162,175,185,270,296,323,341,347,354,355,380,401,412,415,421,474,481,487,503,508,511,524,544,545,550,588,629,648,687,725,727,737,753,759,772,773,777,864,868,879,915,948,968,977 +0397_00021 9,15,26,66,74,89,123,134,179,217,218,245,249,253,283,301,323,410,461,499,508,567,579,584,748,772,858,864,909,912,924,941,948,974 +0397_00022 15,58,85,87,89,93,104,110,126,134,145,153,200,216,238,245,250,260,264,274,296,300,311,326,347,351,352,364,386,412,442,461,471,493,508,544,554,557,562,590,602,626,634,656,669,685,689,719,743,799,817,833,850,865,902,927,936,946,950,968,972,974,980,982,998,1010,1012 +0397_00023 15,20,85,89,93,113,134,144,151,153,200,216,242,247,260,282,300,311,314,325,326,339,347,351,390,413,442,461,471,493,499,508,549,557,562,578,590,596,602,605,626,634,636,669,689,719,727,743,758,780,804,817,840,851,861,864,869,900,916,927,936,948,950,964,968,974 +0397_00024 2,14,15,26,33,71,89,95,111,120,134,162,175,206,218,245,260,273,327,332,333,364,410,445,447,451,461,466,499,508,514,534,539,570,584,626,634,650,654,656,680,726,741,752,789,819,855,906,909,932,936,948,956,964,1012 +0397_00025 15,20,59,77,85,89,93,113,116,134,144,151,153,200,216,245,260,299,300,302,311,326,339,345,347,348,351,355,390,414,442,461,471,493,508,540,549,557,562,590,602,626,669,674,689,719,727,743,758,775,811,817,840,864,869,902,906,925,927,936,948,950,964,968,974,980,1016 +0397_00026 9,15,58,72,85,89,93,104,110,134,153,156,194,200,216,227,245,260,280,285,297,298,300,311,326,347,351,364,396,424,442,458,461,471,493,508,533,557,562,582,590,602,626,634,656,669,689,717,719,743,759,772,806,817,850,890,927,936,946,948,950,953,958,968,973,974,1012 +0397_00027 15,20,21,26,36,39,66,73,89,93,94,97,130,134,141,147,148,161,226,227,298,304,328,347,349,353,369,371,381,430,476,508,515,518,528,546,550,551,568,570,588,598,626,640,674,712,717,719,727,731,735,737,762,768,795,800,819,825,850,887,936,968,1011 +0397_00028 7,12,15,26,39,43,47,58,83,89,102,108,119,134,139,146,148,152,153,177,194,200,209,216,222,224,230,235,245,247,255,260,300,326,337,347,350,418,420,423,438,440,447,456,461,466,493,495,496,499,508,513,517,538,561,562,567,568,569,577,590,605,610,615,626,689,691,716,719,744,772,819,822,855,857,861,877,879,890,893,902,924,927,936,942,948,964,968,970,974,978,996,1012,1016 +0397_00030 9,12,15,85,89,93,106,134,139,140,153,158,168,193,197,200,206,216,220,223,245,247,292,300,311,326,328,335,347,351,393,438,442,446,449,461,464,466,493,499,508,513,515,533,550,554,557,562,570,573,602,619,620,626,640,676,683,689,705,711,718,719,733,743,748,765,780,792,860,888,894,899,933,936,941,947,968,974,978,1016,1019 +0397_00031 9,15,30,54,85,89,134,140,153,158,159,167,168,223,226,245,247,292,295,311,326,328,335,351,353,359,361,369,381,393,438,442,446,461,466,476,508,513,515,550,554,562,570,573,589,603,626,640,683,689,711,718,719,743,748,767,772,814,816,836,860,888,894,899,936,937,941,968,970,974,978 +0397_00032 20,72,94,134,141,177,188,261,304,469,508,510,550,551,620,626,640,676,712,720,727,733,741,763,825,850,947,968 +0397_00034 9,15,30,34,85,89,93,134,153,158,159,167,193,197,200,216,220,223,226,245,252,300,311,326,328,335,347,351,353,359,361,369,381,393,438,442,446,461,476,493,508,510,513,515,533,550,554,557,562,570,573,602,626,640,683,689,705,711,719,743,748,765,772,792,795,826,836,899,936,968,970,974,978,1014 +0397_00035 15,21,23,30,58,89,92,128,134,153,177,200,219,220,229,241,245,247,260,278,298,300,316,320,321,323,330,335,337,347,350,353,395,419,423,438,442,461,463,471,486,493,499,500,508,511,515,523,533,550,555,557,562,564,620,626,635,640,648,651,654,661,676,683,687,691,697,700,719,733,748,780,785,793,798,808,827,872,918,927,936,947,948,968,974,994,996 +0397_00036 21,30,42,54,57,77,85,89,92,93,134,140,153,159,164,166,223,226,245,247,279,292,311,326,335,337,351,353,359,361,369,381,393,442,446,461,466,476,508,513,515,550,562,570,573,586,601,626,631,640,661,683,689,718,719,743,748,789,823,836,860,888,899,936,941,950,968,970,974,978 +0397_00037 15,16,17,21,30,40,89,92,93,97,134,153,177,180,195,200,220,226,238,245,269,278,279,300,328,330,335,347,351,353,355,361,369,381,413,419,438,442,461,471,476,493,500,508,511,515,523,529,533,550,555,557,562,588,591,626,640,648,651,661,676,683,700,711,719,748,750,759,780,782,798,811,824,827,858,870,872,918,935,936,947,968,970,971,974,994,996,1004,1006,1015 +0397_00038 9,15,17,30,35,85,89,93,112,134,153,159,197,200,216,220,223,226,245,300,311,326,335,347,351,353,359,361,369,381,438,442,446,461,470,476,493,508,513,514,515,533,550,554,557,562,570,573,600,602,626,640,676,683,689,705,719,728,743,748,759,765,772,836,861,866,899,935,936,965,968,970,974,978 +0397_00042 20,85,89,93,118,119,134,138,151,153,161,179,200,202,213,216,219,239,260,300,310,311,318,319,326,347,351,360,394,414,442,461,471,477,493,502,508,544,550,557,562,590,602,606,620,626,634,635,637,640,657,665,676,681,689,719,725,727,733,743,767,809,814,815,817,844,877,897,898,924,927,931,936,947,954,966,968,974,1003 +0397_00046 42,54,57,58,77,85,89,92,93,134,140,153,164,166,200,220,223,227,245,247,260,279,292,300,311,320,326,335,337,347,351,353,393,423,442,446,460,461,463,466,493,508,513,515,533,550,557,562,564,570,573,586,601,619,626,631,640,661,683,689,691,718,719,743,748,789,812,823,860,876,888,899,927,936,941,948,950,968,974,978,1016 +0397_00047 4,20,94,95,134,141,148,177,188,201,226,268,304,347,353,362,469,508,510,515,549,550,551,626,640,666,705,712,727,735,778,825,850,858,931,948,968,990,999 +0397_00048 15,16,17,21,30,58,89,92,93,134,153,177,195,200,220,226,245,247,260,269,278,279,298,300,321,330,335,337,347,351,353,361,369,381,419,423,438,442,461,471,476,493,500,508,511,515,523,529,533,550,555,557,562,588,591,626,635,640,648,651,661,676,683,691,700,719,748,750,759,785,798,808,811,827,872,918,927,935,936,947,948,968,970,974,994,996,1006,1015 +0397_00049 15,16,17,26,58,89,93,105,134,197,200,220,245,247,260,263,283,300,326,328,335,337,347,353,358,379,387,423,438,461,463,493,500,508,515,529,533,557,562,600,602,626,640,661,676,683,691,705,707,719,748,750,752,759,795,797,798,807,826,827,835,903,918,922,927,935,936,947,948,963,968,970,974,1006,1007 +0397_00050 15,23,44,58,73,89,93,128,129,134,153,175,177,200,220,226,241,245,247,260,264,279,290,298,300,316,320,321,322,334,337,344,347,351,353,369,381,423,442,444,446,456,461,471,476,483,486,493,503,504,508,511,515,532,533,534,540,550,555,557,562,626,635,640,651,661,683,686,691,700,719,720,782,785,787,793,796,808,864,927,936,948,962,968,974,994,1015 +0397_00051 4,20,94,133,134,141,160,177,188,238,284,304,328,347,349,368,469,508,510,515,549,551,626,640,705,727,778,825,850,856,931,948,968 +0397_00052 15,16,17,21,30,85,89,92,134,153,195,200,216,220,226,229,245,269,278,300,311,323,326,330,335,347,353,361,369,381,419,438,442,461,476,493,500,508,515,523,529,533,550,557,562,588,591,626,640,648,661,676,683,703,719,743,748,750,759,798,811,827,872,918,935,936,947,968,970,974,996,1006 +0397_00053 20,26,73,76,85,86,89,93,119,134,138,139,151,153,165,186,200,212,216,239,253,260,263,271,300,310,311,318,326,347,351,360,394,442,444,451,457,461,467,471,485,493,508,517,550,557,562,568,590,602,609,620,626,631,635,640,674,676,689,703,719,727,733,735,743,762,817,829,877,897,927,936,947,952,966,968,974,1003,1006 +0397_00054 42,54,57,77,85,89,92,93,134,139,140,153,164,166,223,245,247,279,292,311,326,335,337,351,353,393,442,446,460,461,466,499,508,513,515,550,562,570,573,586,601,619,620,626,631,640,661,676,683,689,718,719,733,743,748,789,823,860,888,899,936,941,947,950,968,974,978,1016 +0397_00055 20,42,84,85,89,93,94,134,153,154,169,196,197,200,211,216,220,224,228,245,259,266,300,311,326,347,351,353,362,390,405,408,442,456,458,461,487,493,508,515,533,550,557,562,600,602,626,640,661,681,683,689,705,719,727,732,735,743,748,765,781,827,831,884,897,908,934,936,942,954,968,974,980,1006,1022 +0397_00056 20,42,44,51,85,89,93,94,123,134,153,169,170,176,180,196,197,200,211,216,220,245,258,272,300,311,326,347,351,353,408,412,418,442,456,458,461,470,480,487,493,508,515,533,550,557,562,575,591,602,626,640,654,661,667,675,683,689,697,705,719,727,743,748,765,781,827,853,873,897,936,968,974,1022 +0397_00057 15,23,26,85,89,93,128,134,153,195,200,216,220,226,241,245,260,269,300,311,316,320,326,335,347,351,353,361,369,379,381,438,442,461,476,486,493,500,508,515,527,533,550,557,562,602,626,640,661,683,686,687,689,697,719,743,748,753,793,797,798,811,827,835,918,922,936,968,970,974,1007 +0397_00058 15,17,57,73,89,129,134,145,226,228,231,245,332,334,353,369,381,444,461,476,490,491,503,508,515,529,533,534,550,573,594,596,607,626,640,661,668,676,683,702,735,750,759,831,888,936,947,951,968,997 +0397_00059 15,16,17,21,30,85,89,92,93,134,153,195,200,216,220,226,245,269,278,300,311,326,330,335,347,351,353,361,369,381,419,438,442,461,476,493,500,508,515,523,529,533,550,557,562,588,591,602,626,640,648,661,676,683,689,719,743,748,750,759,798,811,827,872,918,935,936,947,968,970,974,996,1006 +0397_00061 20,29,94,134,141,148,177,188,204,268,304,405,469,487,508,510,515,550,551,586,626,640,676,727,781,792,825,829,833,850,887,968,995 +0397_00063 9,15,23,30,85,89,93,128,134,153,159,200,216,220,223,226,241,243,245,260,300,311,316,320,326,335,347,351,353,359,361,369,381,438,442,446,461,469,476,486,493,508,513,515,533,550,554,557,562,570,573,602,626,640,661,683,686,687,689,719,736,743,748,772,793,827,836,899,936,968,970,974,978,1017 +0397_00065 20,21,32,58,73,85,89,133,134,141,145,146,147,148,153,198,200,216,226,247,260,262,267,270,281,300,304,311,321,326,330,337,347,353,360,369,371,381,423,428,430,442,461,467,476,490,493,508,515,543,550,551,562,590,598,599,601,626,640,645,680,691,711,712,717,719,727,735,737,740,762,768,786,817,822,825,835,845,850,902,906,927,929,936,948,958,961,968,974,994 +0397_00067 15,38,40,89,134,138,144,153,156,158,245,262,277,291,326,338,347,357,362,373,410,420,434,437,438,461,469,471,483,508,511,513,515,534,540,549,570,584,596,616,626,627,683,744,748,768,778,798,828,878,899,907,927,942,948,968,977,979 +0397_00068 4,15,16,17,21,30,58,89,92,93,134,153,177,200,201,220,226,245,247,260,269,272,278,279,298,300,321,330,335,337,347,351,353,385,419,423,438,442,461,471,493,500,508,511,515,523,529,533,549,550,555,557,562,591,626,635,640,648,651,661,662,666,676,683,691,700,705,707,719,748,750,759,778,785,798,808,811,827,858,872,918,927,935,936,947,948,968,974,979,994,996,1006,1015 +0397_00069 9,15,23,58,89,93,128,134,139,153,177,200,220,223,241,243,245,247,260,279,298,300,316,320,321,335,337,347,351,353,423,438,442,446,461,469,471,486,493,499,508,511,513,515,533,550,554,555,557,562,570,573,619,620,626,635,640,651,661,676,683,686,687,691,700,719,733,736,748,785,793,808,827,899,927,936,947,948,968,974,978,994,1015,1016,1017 +0397_00070 15,16,17,21,30,85,89,92,93,134,153,200,216,219,220,245,278,300,311,326,330,335,347,350,351,353,395,419,438,442,461,493,499,500,508,515,523,529,533,550,557,562,602,620,626,640,648,661,676,683,689,719,733,743,748,750,759,780,798,827,872,918,935,936,947,968,974,996,1006 +0397_00072 4,17,21,23,26,79,85,89,93,122,134,148,151,153,160,197,200,212,216,220,260,300,303,304,311,320,326,347,351,353,383,405,442,461,486,493,515,533,549,550,557,562,602,618,626,640,650,676,686,689,705,709,712,719,743,778,792,804,813,825,850,869,870,875,936,948,968,974,1005 +0397_00073 20,42,84,85,89,93,94,134,153,154,169,196,197,200,211,216,220,224,228,245,259,266,300,311,326,347,351,353,362,390,405,408,442,456,458,461,487,493,508,515,533,550,557,562,602,626,640,661,681,683,689,705,719,727,732,735,743,748,765,781,827,831,884,897,908,934,936,942,954,968,974,980,1006,1022 +0397_00074 15,16,17,21,30,58,89,92,134,195,200,220,226,244,245,247,260,269,300,330,335,337,347,353,361,369,381,419,423,438,461,463,476,493,500,508,515,523,529,533,550,557,562,588,591,626,640,648,661,676,683,691,719,748,750,759,798,811,827,872,918,927,935,936,947,948,968,970,974,996,1006 +0397_00075 9,13,15,26,85,89,90,128,134,139,153,154,172,180,187,200,220,223,241,243,245,260,311,316,320,326,327,335,347,351,353,398,438,442,445,446,461,467,469,479,486,490,493,499,508,513,515,550,554,557,570,573,576,597,602,619,620,626,634,637,640,661,676,683,687,711,719,733,736,743,747,748,782,793,827,855,897,899,936,947,948,968,974,978,980,989,1016,1017 +0397_00076 15,16,17,21,30,58,89,92,93,134,153,177,200,219,220,245,247,260,278,279,298,300,321,330,335,337,347,350,351,353,395,419,423,438,442,461,471,493,499,500,508,511,515,523,529,533,550,555,557,562,620,626,635,640,648,651,661,676,683,691,700,719,733,748,750,759,780,785,798,808,827,872,918,927,935,936,947,948,968,974,994,996,1006,1015 +0397_00079 4,10,20,94,96,112,134,145,177,222,252,283,304,353,469,487,500,508,509,510,550,551,626,640,675,689,727,850,968,991,992 +0397_00080 9,15,23,85,89,93,128,134,139,153,200,216,220,223,241,243,245,260,300,311,316,320,326,335,347,351,353,438,442,446,461,469,486,493,499,508,513,515,533,550,554,557,562,570,573,602,619,620,626,640,661,676,683,686,687,689,719,733,736,743,748,793,827,899,936,947,968,974,978,1016,1017 +0397_00082 4,9,15,23,30,58,89,93,98,128,134,153,177,197,200,220,223,241,243,245,247,260,279,298,300,303,316,320,321,335,337,347,351,353,359,385,423,438,442,446,461,469,471,486,493,508,511,513,515,533,549,550,554,555,557,562,570,573,618,626,635,640,651,661,683,686,687,691,700,705,709,719,736,748,772,778,783,785,793,808,827,899,927,936,948,968,970,974,978,994,1015,1017 +0397_00084 4,15,23,44,58,73,89,93,128,129,134,153,175,177,197,200,220,241,245,247,260,264,279,290,298,300,303,316,320,321,322,334,337,344,347,351,353,423,442,444,446,456,461,463,471,483,486,493,504,508,511,515,532,533,534,540,549,550,555,557,562,618,626,635,640,651,661,683,686,691,700,705,709,719,720,778,785,787,793,796,808,864,927,936,948,962,968,974,994,1015,1023 +0397_00088 4,13,15,44,58,73,85,89,90,128,129,134,153,175,180,187,197,200,216,220,241,245,247,260,264,290,300,303,311,316,320,322,326,334,337,344,347,351,353,418,423,442,444,445,446,456,461,463,467,483,486,493,504,508,515,532,534,540,549,550,562,590,597,602,618,626,640,661,683,691,705,709,711,719,720,743,747,778,787,793,796,817,822,864,927,936,948,962,968,974,980,1023 +0397_00090 12,17,18,20,49,85,89,93,101,105,134,138,141,153,164,174,178,197,200,216,220,270,281,282,300,302,311,326,347,351,442,461,493,508,515,530,533,550,557,562,563,580,602,613,620,624,626,632,640,676,689,705,719,727,728,733,743,765,772,786,805,909,929,936,947,968,970,974,1020,1021 +0397_00091 17,26,72,122,134,160,212,226,304,405,515,550,620,626,640,676,698,712,733,741,763,787,825,850,907,946,947,968 +0397_00092 38,42,53,84,85,89,134,153,201,203,213,228,243,245,270,283,310,311,326,335,347,351,353,362,363,397,408,414,420,442,447,461,481,487,493,508,515,518,538,550,552,555,562,601,626,640,661,683,689,706,719,743,774,781,799,823,827,831,884,908,936,955,968,974,980,1009 +0397_00093 7,20,21,26,27,70,86,89,93,96,119,134,139,141,145,153,165,177,193,200,216,239,253,260,271,279,293,300,304,310,318,320,326,331,347,351,360,364,381,421,442,444,451,461,471,479,483,487,491,493,508,517,544,550,551,555,562,590,626,642,663,674,679,686,703,717,719,727,735,737,739,741,817,825,829,840,850,855,877,911,927,936,968,974,1003,1006,1010 +0397_00094 4,91,134,153,175,201,207,226,270,281,326,347,353,408,515,548,549,550,576,626,640,666,705,706,717,764,778,808,816,823,858,914,948,968,989,1008 +0397_00096 5,10,15,26,54,58,89,98,125,134,174,245,260,266,281,318,341,400,448,451,452,458,461,473,499,508,534,557,590,593,598,602,624,626,630,649,656,746,747,761,785,806,814,816,857,904,936,948,951,964,968,1009,1018 +0397_00097 38,42,53,55,84,85,89,134,153,201,203,213,228,243,245,270,283,310,311,326,335,347,351,353,362,363,408,414,420,442,447,461,481,487,493,508,515,518,538,550,552,555,562,601,626,640,661,683,689,706,719,743,774,781,799,823,827,831,884,908,936,955,968,974,980,1009 +0397_00098 7,12,15,26,47,48,56,58,80,83,85,89,99,108,134,146,148,177,194,200,209,213,216,222,224,237,245,247,260,274,278,300,337,347,350,380,381,393,415,420,423,461,462,493,495,499,508,513,531,561,562,567,568,569,580,590,605,610,613,626,675,691,715,719,744,757,772,776,801,819,822,850,855,861,869,879,893,916,924,927,928,934,936,948,959,968,971,974,978,1012 +0397_00099 15,33,66,83,85,89,93,114,134,153,200,215,216,220,240,245,256,260,272,290,300,311,316,320,326,335,347,351,364,442,461,481,490,493,505,508,515,532,533,548,549,550,557,562,602,626,654,666,686,689,694,699,707,717,719,743,778,782,801,812,827,925,936,948,950,958,968,974,980,1006,1022 +0397_00102 4,5,15,20,26,35,39,60,64,71,74,78,80,81,85,89,93,120,144,153,160,182,200,216,222,224,260,261,266,267,277,278,285,300,307,311,312,314,326,330,334,345,347,351,361,400,430,434,442,461,480,493,499,507,517,531,545,550,552,556,557,562,569,573,585,590,591,602,605,619,626,656,663,681,689,698,718,719,743,757,762,772,773,819,822,834,850,876,915,926,936,948,951,963,964,974,977,999,1023 +0397_00103 17,20,21,93,101,128,133,134,141,148,226,304,339,353,369,371,381,430,476,508,515,550,551,598,626,637,640,657,676,706,712,727,735,825,850,884,905,947,951,968,1011 +0397_00104 14,15,20,26,34,40,58,77,89,134,144,173,193,203,216,222,228,230,232,245,246,247,260,286,287,311,323,342,356,373,410,424,446,461,471,508,514,519,534,567,584,609,626,629,651,695,711,768,774,779,798,799,814,819,829,839,855,897,906,909,936,948,964,968,977,1000,1006,1023 +0397_00105 15,20,54,58,74,89,115,116,123,134,153,200,207,217,220,225,241,245,256,274,275,293,295,300,312,326,345,347,367,390,395,410,420,452,461,466,468,505,508,534,538,540,570,576,593,620,621,626,630,648,656,672,686,694,727,746,762,767,770,777,814,815,825,857,871,875,923,926,948,968,987,1002,1008,1018,1022 +0397_00106 2,5,15,26,54,58,60,89,116,125,134,147,198,207,220,222,245,274,285,333,422,424,438,447,448,461,473,499,508,534,540,593,626,631,646,648,656,697,701,772,775,795,828,834,909,936,948,952,964,968,979,1009,1018 +0397_00107 1,7,13,15,20,26,27,30,35,39,56,58,65,85,89,93,103,116,118,119,123,134,139,147,151,153,155,177,200,216,222,224,247,250,260,261,274,279,281,285,293,300,311,321,326,337,347,351,367,400,401,410,423,432,442,454,458,461,463,467,471,473,480,481,489,493,497,499,505,508,552,554,555,557,562,584,590,594,614,626,631,635,651,656,659,675,681,691,700,706,711,712,718,719,727,736,747,750,762,772,780,781,791,800,802,817,818,819,822,827,831,835,845,855,856,899,916,927,936,948,956,958,968,974,984,994,1015 +0397_00111 15,16,19,26,30,58,59,60,68,87,89,95,110,116,118,134,139,153,157,178,214,215,222,233,245,266,277,285,303,309,326,337,432,447,461,496,498,499,504,508,529,536,592,593,626,656,677,683,711,727,736,772,817,822,831,850,916,925,936,948,995,1003,1012,1022 +0397_00112 4,20,94,120,134,141,160,164,177,188,304,347,349,368,401,437,469,508,510,515,549,551,626,705,727,744,778,803,825,850,931,948,968 +0397_00113 15,54,66,119,124,134,144,153,192,207,208,209,245,273,291,292,347,373,390,400,421,426,438,452,453,461,483,489,508,515,521,531,544,568,616,626,642,694,699,717,732,744,748,800,802,808,842,843,871,942,948,968,969,977,1001,1008,1012 +0397_00115 17,26,72,122,134,160,212,226,304,405,515,550,620,626,640,676,698,712,733,741,763,787,825,850,907,946,947,968 +0397_00116 20,94,96,134,141,145,177,188,304,421,469,487,491,508,510,550,551,626,720,727,741,825,829,850,911,968,1010 +0397_00117 42,94,119,134,144,153,192,207,208,235,245,262,265,292,347,373,390,399,400,437,442,452,453,455,461,489,508,531,542,544,549,552,568,626,642,650,657,659,717,744,748,777,778,794,800,802,808,833,842,871,929,942,948,953,968,969,977,997,1012 +0397_00118 15,23,26,56,60,80,85,89,94,102,134,156,177,205,209,222,224,245,249,252,262,283,285,299,301,340,347,401,413,420,424,458,461,489,495,497,499,508,513,531,560,567,568,569,606,609,626,690,772,797,801,818,819,834,846,851,855,859,861,866,893,915,919,936,948,964,968,987,1011,1012 +0397_00120 5,14,15,20,26,85,87,89,93,96,106,113,119,134,141,145,147,153,200,216,248,260,261,300,304,311,321,326,347,351,360,367,368,421,442,447,456,461,471,487,491,493,499,508,513,515,518,550,551,557,562,574,590,602,625,626,641,657,663,674,687,689,717,719,727,737,741,743,748,749,817,819,822,825,829,850,855,881,911,927,936,948,949,960,968,974,1010 +0397_00122 7,15,20,26,27,30,39,55,56,58,80,85,89,93,103,116,118,123,134,139,153,155,177,184,193,200,216,222,224,245,247,250,260,272,274,279,281,285,293,297,300,311,321,326,337,347,351,379,401,410,423,430,432,442,454,458,461,463,467,471,473,480,481,493,497,499,505,508,522,524,535,554,555,557,562,585,586,590,594,614,626,631,635,651,656,659,675,681,682,691,699,700,706,711,712,719,727,736,747,762,772,780,791,802,812,817,819,822,827,831,835,845,855,856,916,927,928,936,942,948,956,958,968,974,980,984,994,1015 +0397_00123 20,21,29,37,53,68,93,134,141,148,163,226,298,304,330,353,354,361,369,371,381,430,476,508,515,550,551,578,598,626,637,640,676,712,713,727,735,825,850,905,947,952,955,968 +0397_00125 60,96,129,134,145,278,300,304,421,481,487,491,508,514,550,578,627,741,825,829,850,881,968,1010 +0397_00129 4,8,15,17,57,73,85,89,94,129,134,145,153,201,226,231,245,256,283,311,326,332,334,347,353,374,421,422,442,461,472,486,490,491,498,508,515,529,533,534,536,548,549,550,573,594,596,602,607,626,637,640,661,666,668,669,676,683,705,735,750,759,778,820,831,858,888,923,936,947,948,951,968,982,994,997 +0397_00131 3,5,15,21,26,83,85,89,97,104,107,131,134,144,146,188,197,209,220,238,245,247,260,276,307,310,347,402,407,460,461,487,499,501,508,549,560,573,613,626,666,676,685,686,697,709,710,712,715,743,757,759,767,778,823,839,862,909,929,932,936,948,964,968,974,984,1009 +0397_00133 3,5,15,21,26,83,85,86,89,107,131,134,144,188,197,209,220,229,245,260,307,310,347,402,407,461,499,501,504,508,534,540,549,560,573,638,639,666,673,676,685,686,709,710,712,715,743,767,778,797,823,862,871,904,909,921,929,932,948,964,968,984,1009 +0397_00137 15,20,26,40,41,56,60,85,89,93,94,116,134,140,146,153,161,172,174,177,200,209,216,222,223,230,234,245,260,262,271,272,285,296,298,300,302,311,320,326,345,347,351,381,382,392,413,420,424,442,447,461,467,471,475,485,490,493,495,499,504,508,512,513,517,557,561,562,567,568,569,580,584,590,602,606,609,610,621,626,688,689,706,707,711,719,727,741,743,748,761,762,772,841,851,855,856,859,861,879,881,886,893,910,919,925,926,927,936,948,954,962,964,968,974,978,982,987,990,998,1012 +0397_00138 15,20,31,66,89,94,134,153,161,165,172,184,196,245,254,302,309,312,438,453,480,508,515,522,611,626,630,701,717,727,760,772,786,804,815,850,917,938,948,994,1022 +0397_00141 15,20,26,40,44,45,51,58,85,89,93,129,134,147,153,160,165,178,193,197,200,216,222,228,237,260,285,286,300,311,326,332,334,335,346,347,351,410,418,420,442,445,454,455,461,467,468,482,493,497,499,508,523,530,554,557,562,580,583,590,593,597,602,617,621,626,656,668,679,681,683,689,690,711,712,719,727,730,743,747,750,762,772,778,780,807,812,834,845,900,909,934,936,940,948,949,973,974,984 +0397_00142 15,26,40,41,56,60,85,89,94,116,134,140,146,161,164,172,174,177,209,222,234,245,260,262,272,285,296,298,302,320,347,381,382,392,413,420,424,432,447,454,461,467,471,485,490,495,499,504,508,512,513,517,529,561,567,568,569,580,606,609,610,626,706,707,719,741,748,761,772,841,851,855,859,861,878,879,893,910,919,926,927,936,948,954,962,964,968,974,978,987,990,994,998,1012 +0397_00144 4,15,17,44,73,89,129,134,175,197,245,264,290,303,322,334,344,347,353,423,444,446,456,461,463,483,508,515,529,532,534,540,549,550,618,626,640,661,676,683,705,709,735,750,752,759,778,787,796,864,947,948,962,968,979,1023 +0397_00146 5,15,20,26,35,39,60,64,71,78,80,81,85,89,93,120,144,153,196,200,216,222,224,260,261,266,267,277,278,285,299,300,307,311,314,326,330,345,347,351,361,370,373,412,418,430,434,442,445,461,467,473,480,493,499,507,517,531,545,550,552,556,557,562,566,573,590,591,597,602,619,621,626,654,656,663,681,689,698,711,718,719,743,747,757,762,772,794,819,820,822,835,838,850,876,936,948,954,964,974,977,999,1003,1010,1023 +0397_00147 4,15,63,73,89,134,164,173,189,204,219,245,261,277,282,290,293,296,332,347,437,445,461,470,486,508,515,516,522,549,551,561,566,594,616,618,626,642,670,705,711,744,764,778,803,814,856,906,908,910,936,948,955,962,968,970,973,980,998,1012,1023 +0397_00151 15,16,19,26,58,61,69,85,89,93,110,116,134,146,153,200,219,222,233,237,245,250,272,274,285,295,298,300,311,321,326,337,347,351,359,360,372,407,413,432,433,442,444,461,493,498,499,508,515,544,562,566,593,602,609,626,656,689,697,701,719,728,730,731,743,772,778,786,826,877,936,948,959,968,974,979,986,994,998,999,1008,1012,1022,1023 +0397_00153 9,13,15,25,26,43,48,56,58,75,80,85,89,134,177,194,197,198,200,216,222,224,228,245,247,255,260,274,300,317,318,337,338,347,348,357,389,404,405,423,451,452,461,493,495,499,506,508,514,515,544,561,562,568,580,590,605,610,626,642,661,662,691,692,717,719,730,750,755,767,772,801,806,822,845,855,861,904,927,935,936,948,950,953,968,974,977,1022 +0397_00155 2,15,26,36,48,49,60,76,85,87,89,96,125,134,144,149,153,161,189,193,207,220,222,236,238,245,249,267,282,285,318,323,326,327,369,375,380,399,408,411,420,452,461,499,508,533,534,540,555,566,571,577,594,598,603,606,609,613,626,656,665,672,689,753,772,789,801,802,823,829,848,860,890,896,909,920,931,936,942,943,948,949,964,968,984,1015 +0397_00156 12,13,26,42,89,102,119,134,144,153,164,192,227,245,261,274,293,319,326,347,370,400,452,455,461,498,499,508,515,544,554,555,566,568,573,585,625,642,657,671,717,741,744,748,763,774,794,796,800,829,830,948,968,997,1020 +0397_00161 15,25,26,30,49,58,59,60,87,89,119,133,134,139,153,157,208,214,215,222,233,245,266,285,309,326,360,421,432,438,447,450,452,461,498,499,504,508,529,536,539,554,592,593,604,626,627,642,656,717,729,772,782,811,831,850,852,887,913,936,948,968,1010,1022 +0397_00165 2,15,26,35,54,60,76,85,87,89,92,96,114,125,134,146,153,161,177,184,193,196,207,220,222,236,245,267,285,323,326,369,371,380,401,420,444,452,459,461,486,491,499,508,534,540,555,565,577,594,603,614,618,621,626,655,656,665,672,675,689,723,729,758,772,789,801,802,808,848,851,855,860,890,909,931,948,950,963,968,974,984,1004,1009,1015 +0397_00166 15,23,26,40,41,56,60,80,85,89,94,116,134,140,146,161,164,174,177,205,209,222,224,234,245,249,260,262,283,285,298,299,301,347,381,382,392,413,420,424,432,454,458,461,467,471,485,489,490,495,497,499,508,512,513,529,531,567,568,569,606,609,626,706,707,719,741,748,772,797,801,819,834,851,855,859,861,866,878,893,910,915,919,936,948,962,964,968,974,987,994,998,1011,1012 +0397_00168 15,22,69,89,96,134,145,219,245,304,347,368,416,418,421,452,460,461,466,487,491,508,513,525,534,540,549,550,568,573,616,703,723,741,763,778,786,825,829,850,945,948,968,1010,1011,1012 +0397_00170 26,42,89,94,119,134,144,153,164,245,262,265,293,347,370,400,437,442,452,455,461,498,499,508,531,542,544,549,552,554,555,568,573,642,650,657,659,717,741,744,748,777,778,794,800,829,830,833,842,871,921,929,948,953,968,997,1012 +0397_00179 15,44,73,89,111,123,128,129,134,200,245,259,260,264,290,316,322,324,334,347,353,425,446,456,461,483,505,508,515,534,540,549,550,620,626,640,661,676,683,720,733,778,787,796,798,801,827,864,947,948,951,962,968 +0397_00180 4,12,15,20,62,67,79,91,101,105,126,134,145,153,154,175,201,207,225,226,231,270,280,281,282,283,312,337,347,353,387,390,408,508,511,515,530,549,550,626,635,640,657,666,705,706,711,727,778,779,786,826,858,948,968,994 +0397_00182 15,21,56,59,89,102,134,220,245,274,300,312,326,329,374,386,401,407,408,410,446,456,461,473,508,534,553,574,591,599,630,635,644,649,656,676,692,717,735,742,767,849,886,904,914,933,943,948,950,960,968,987,1022 +0397_00185 15,20,23,26,40,56,60,80,85,89,94,134,140,146,150,174,177,200,209,222,223,224,245,247,249,254,260,262,283,285,298,301,345,347,353,381,382,420,424,428,458,461,463,471,489,490,495,499,508,513,521,531,549,557,567,568,569,601,606,609,612,626,651,664,704,706,718,719,727,741,762,772,783,801,819,851,855,861,866,868,872,880,883,886,893,915,919,925,936,948,964,968,974,982,987,993,997,998,1011,1012 +0397_00186 15,20,26,27,35,47,48,60,80,83,85,89,93,94,134,153,180,193,200,205,216,222,224,240,246,260,268,274,278,279,285,297,300,311,315,326,347,351,367,385,422,432,442,447,461,473,474,480,481,482,484,493,499,508,532,538,540,557,562,569,570,589,590,597,602,626,641,656,680,684,686,689,696,699,700,719,720,727,743,747,755,772,819,824,906,915,916,936,938,948,968,972,974,1023 +0397_00188 20,36,64,109,119,153,278,319,361,419,451,508,530,537,577,627,663,698,739,756,757,762,850,896,948,1014 +0397_00189 12,15,26,40,41,48,56,60,80,83,85,89,94,116,134,140,146,161,164,174,177,194,209,222,224,234,245,249,260,262,274,283,285,298,347,381,382,392,413,420,424,432,454,461,467,471,485,490,495,499,508,512,513,529,561,567,568,569,605,606,609,610,626,706,707,719,741,748,772,801,851,855,861,869,878,879,893,910,915,919,924,928,936,948,962,964,968,974,978,987,994,998,1011,1012 +0397_00190 15,26,30,71,72,75,76,89,119,134,137,142,151,179,193,222,245,251,272,275,288,293,298,316,323,327,332,344,350,358,374,392,400,402,452,461,467,499,508,534,540,563,568,573,574,586,603,631,635,656,692,699,721,733,747,754,772,778,793,794,805,810,829,870,871,894,906,907,947,948,950,963,968,1001 +0397_00191 15,21,26,89,102,121,134,143,207,220,222,237,245,274,300,312,329,368,401,407,410,444,446,456,461,508,534,538,576,580,584,607,634,644,649,658,676,717,718,735,739,742,761,776,782,829,920,943,948,950,968,987,992,996,1022 +0397_00193 4,20,69,95,124,134,141,148,153,158,201,226,257,304,347,353,362,487,508,515,517,549,550,551,557,578,626,640,644,666,705,712,727,735,778,825,850,858,931,948,968,990,999 +0397_00194 15,16,19,26,58,61,69,89,110,116,134,139,153,219,222,233,237,245,250,272,274,285,295,326,337,359,360,372,413,432,433,461,498,499,508,544,585,587,593,626,645,656,697,728,730,731,772,778,786,877,948,954,968,998,999,1008,1012,1022,1023 +0397_00196 12,15,22,26,42,81,89,106,119,134,153,168,222,237,245,260,261,269,272,275,281,282,283,293,337,341,358,402,404,413,452,460,461,466,467,499,508,517,534,584,602,626,641,642,651,665,727,747,751,778,786,841,855,915,918,948,950,964,968,981,986,1013 +0397_00199 15,20,21,26,27,30,58,60,76,80,83,89,94,97,119,134,139,153,161,180,187,193,200,216,218,222,224,242,247,250,252,260,268,274,279,285,297,300,326,337,347,351,363,367,384,385,401,410,413,418,423,430,432,456,461,467,473,480,482,493,499,508,528,535,540,550,562,570,588,590,615,626,633,641,656,665,682,684,689,691,699,700,711,719,727,743,747,755,758,772,782,783,792,812,817,819,822,824,831,858,878,906,916,927,936,938,942,948,964,968,974,1004 +0397_00201 12,15,20,24,26,40,41,48,56,60,65,80,83,85,89,94,116,134,140,146,161,164,174,177,194,209,222,223,224,234,245,249,260,262,274,283,285,298,345,347,381,382,392,393,413,420,424,461,467,471,485,490,495,499,502,508,512,513,561,567,568,569,605,606,609,610,626,665,688,706,707,719,727,741,748,762,772,801,851,853,855,861,869,878,879,886,893,910,915,919,924,925,928,936,948,962,964,968,974,978,982,987,998,1011,1012 +0397_00202 15,43,54,55,58,89,109,126,134,187,220,245,272,274,300,375,410,461,508,533,534,538,585,593,630,648,656,725,729,753,761,767,772,779,794,871,892,894,939,948,961,964,968,987,994,1008,1018,1022 +0397_00206 20,77,93,96,134,141,145,161,176,298,304,312,373,421,487,491,508,550,551,599,637,727,741,804,825,829,850,897,898,911,968,1010 +0397_00207 3,15,31,36,38,54,58,70,89,134,187,233,243,245,306,377,419,448,461,467,498,508,534,593,646,648,656,763,772,804,814,828,909,920,961,964,1009,1018,1022 +0397_00208 15,21,28,41,89,122,134,146,171,182,190,191,220,228,245,252,260,367,378,392,423,461,476,482,487,500,508,550,583,602,610,616,647,654,676,683,711,725,730,774,781,788,798,808,827,842,846,933,943,948,968,997,1012 +0397_00209 4,12,13,15,20,62,67,79,91,126,134,145,153,154,175,201,207,225,226,231,270,280,281,282,283,312,337,347,353,387,390,399,408,508,511,515,530,549,550,556,626,635,640,657,666,705,706,711,727,755,778,779,781,786,826,858,948,968,994 +0397_00210 15,20,26,54,66,89,119,124,134,153,166,209,239,245,260,280,291,347,355,400,419,421,438,452,461,479,483,487,489,499,507,508,515,521,523,530,531,544,568,573,616,642,653,664,694,699,717,725,726,732,744,748,757,762,800,801,829,842,843,850,871,872,948,968,976,1001,1008,1012 +0397_00212 15,25,26,44,72,89,103,134,141,143,148,169,178,184,205,222,237,245,255,288,300,315,351,357,383,392,399,472,492,499,508,513,540,566,603,683,690,693,755,759,765,768,772,787,793,801,809,816,836,841,850,948,949,960,968,995,1000,1019,1022 +0397_00213 4,12,18,20,21,62,64,69,91,94,101,134,137,145,153,154,172,175,201,226,270,281,283,312,337,347,353,408,481,496,508,515,530,549,550,551,617,623,626,640,666,705,706,711,727,778,786,826,850,855,858,891,915,948,968,994 +0397_00215 4,5,7,13,15,22,25,26,39,44,58,60,63,71,77,85,89,92,97,106,114,134,143,144,151,154,200,204,208,212,214,216,222,247,255,260,267,274,285,299,300,337,347,351,355,372,374,377,382,402,423,443,450,460,461,467,472,473,482,488,493,496,499,514,517,519,532,539,540,562,566,575,576,590,602,607,616,621,622,626,656,666,685,691,697,711,714,719,748,762,765,772,782,785,801,809,816,817,818,822,829,832,849,853,878,883,896,911,927,936,948,954,964,966,968,974,1004,1012,1019 +0397_00217 15,25,26,44,47,58,60,63,71,77,85,89,134,144,146,151,153,154,200,204,212,214,216,222,247,260,274,275,285,299,300,302,311,318,323,326,337,347,357,377,381,402,418,423,442,454,456,460,461,467,472,473,482,493,496,499,517,519,537,539,540,542,554,562,566,583,590,602,616,622,626,632,654,656,685,691,692,700,701,711,714,719,747,748,755,772,801,816,817,822,829,832,835,840,845,849,853,895,911,927,936,948,964,968,974,982,1012,1017 +0397_00219 15,21,25,26,40,41,89,134,146,169,178,190,222,228,237,245,252,260,316,351,382,428,458,461,465,473,484,499,500,508,550,583,652,654,676,677,683,694,711,730,788,798,827,842,846,919,933,937,943,948,968,979,988,1012,1022 +0397_00222 5,15,20,21,26,27,30,60,80,83,89,94,115,134,139,153,161,193,222,224,242,250,268,274,279,285,297,311,326,351,384,385,390,398,401,430,432,473,480,482,499,502,508,535,550,570,626,641,656,665,682,689,699,700,727,743,747,755,772,776,777,783,792,812,819,831,878,906,916,936,942,948,964,968 +0397_00223 5,15,20,26,27,35,48,60,80,83,89,94,134,180,193,213,222,224,240,246,268,274,278,279,285,297,311,351,385,419,422,432,442,447,473,474,480,481,482,499,502,508,540,552,556,569,570,589,597,626,641,651,656,680,686,696,699,700,719,720,727,743,747,752,755,772,819,906,915,916,936,948,968 +0397_00224 15,20,27,65,67,89,94,110,114,125,134,135,142,193,220,242,245,260,458,472,487,508,517,531,539,603,604,626,687,692,719,726,727,755,762,772,848,849,850,946,948,961,964,1022 +0397_00226 4,12,13,15,20,62,67,79,91,126,134,145,153,154,175,201,207,225,226,231,270,280,281,282,283,312,337,347,353,387,390,399,408,508,511,515,530,549,550,556,626,635,640,657,662,666,705,706,711,727,755,778,779,781,786,826,858,948,968,994 +0397_00228 3,5,11,15,20,26,28,35,60,80,89,94,109,134,167,184,193,213,214,222,224,245,246,272,285,297,311,365,396,405,419,435,491,499,508,513,531,540,552,556,570,582,626,636,651,656,682,687,691,696,723,725,727,733,743,765,772,812,819,838,876,916,934,936,941,948,964,965,968,969,991,998 +0397_00229 15,25,26,44,47,58,60,63,71,77,85,89,93,134,144,146,151,153,154,200,204,212,214,216,222,260,274,285,300,311,315,318,326,347,351,357,377,381,402,442,456,460,461,472,473,482,493,496,499,517,519,537,539,540,542,557,562,566,583,590,602,616,622,626,654,656,685,689,692,700,701,711,714,719,743,748,755,772,801,816,829,832,840,849,853,885,911,936,948,964,968,974,1012 +0397_00231 5,15,25,26,44,58,60,63,71,77,85,89,92,104,134,144,151,154,204,212,214,222,243,260,274,285,351,368,374,377,388,402,419,447,450,460,461,472,473,482,489,496,499,517,519,539,540,566,602,607,616,622,626,656,685,711,714,741,748,772,801,810,816,818,829,832,849,853,855,896,911,936,948,964,968,1004,1012 +0397_00233 13,20,42,64,102,119,134,153,192,227,239,245,260,261,274,280,319,326,347,361,400,419,452,455,461,507,508,515,523,530,537,544,566,568,585,625,642,657,663,664,671,698,717,724,744,748,756,757,762,763,774,794,796,800,801,847,850,872,896,948,968,997,1014,1020 +0397_00235 15,20,54,64,66,119,124,134,153,209,239,245,260,280,291,347,361,400,419,421,438,452,461,479,483,507,508,515,521,523,530,531,537,544,568,616,642,663,664,694,698,699,717,732,744,748,756,757,762,800,801,842,843,847,850,871,872,896,948,968,1001,1008,1012,1014 +0397_00238 4,5,6,11,15,20,26,35,55,58,60,80,89,94,97,115,193,213,219,222,224,246,247,250,260,262,285,287,311,322,336,401,415,419,454,463,482,495,499,502,503,508,509,517,552,556,570,593,626,651,656,684,696,727,747,751,752,762,769,772,795,826,837,858,873,916,919,936,948,964,990 +0397_00239 5,15,20,21,26,27,35,60,80,83,89,94,134,161,193,213,222,224,242,246,250,268,274,279,285,297,311,351,384,385,401,419,430,432,473,480,482,499,502,508,550,552,556,570,597,626,641,651,656,682,689,696,699,700,727,743,747,752,755,772,783,792,812,819,878,906,916,936,942,948,964,968 +0397_00240 5,15,20,26,27,32,35,56,60,80,89,94,103,116,123,134,155,184,193,213,222,224,230,246,250,260,274,285,297,311,351,401,419,430,432,458,463,473,480,481,482,499,502,508,552,556,567,570,585,586,597,626,651,656,682,696,699,700,712,727,747,752,772,780,812,855,916,918,928,936,948,964,968 +0397_00241 15,26,45,54,55,59,62,79,89,134,151,153,202,209,220,267,270,272,282,283,338,350,353,365,382,410,412,441,456,461,495,499,507,515,561,573,601,626,640,664,668,704,715,746,767,772,778,784,786,797,826,834,844,941,948,963,968,977,993,994,1000,1022 +0397_00242 45,50,64,100,134,145,153,154,186,264,283,295,309,312,315,328,334,353,361,372,396,447,481,487,514,516,524,538,546,550,556,575,579,588,599,626,640,662,708,719,741,778,781,786,794,811,817,850,864,870,934,945,948,968,1019 +0397_00243 5,15,26,27,35,56,60,80,89,101,103,116,123,134,139,153,184,193,213,222,224,246,256,260,274,285,297,311,326,351,365,419,430,432,448,458,473,480,481,482,499,502,526,536,552,556,583,585,586,597,611,616,626,651,656,682,696,699,700,715,747,752,758,772,775,780,799,812,916,936,948,968 +0397_00244 13,15,19,25,26,44,49,60,76,85,87,89,134,144,153,205,207,214,215,222,223,231,274,285,295,311,312,318,351,356,357,473,499,503,515,540,566,583,594,613,626,654,660,690,692,700,755,759,772,774,778,801,802,816,818,840,841,849,860,890,894,904,909,936,948,964,968,976,984,992 +0397_00245 37,45,50,62,64,100,134,153,154,164,186,283,295,309,312,328,334,353,361,396,481,487,524,538,546,550,556,579,588,599,626,632,640,662,719,741,778,781,785,786,794,811,850,864,870,897,934,945,948,968,994 +0397_00246 15,25,26,44,58,60,63,71,77,85,89,134,144,151,154,204,212,214,222,260,274,285,295,311,318,351,357,377,402,460,461,473,482,496,499,517,519,539,540,566,583,589,602,616,622,626,654,656,660,680,690,692,700,711,714,755,772,774,791,801,816,818,829,832,840,841,849,853,894,911,936,948,964,968,1012 +0397_00247 15,25,26,44,58,60,63,71,77,85,89,134,144,151,154,204,212,214,222,260,274,285,295,311,318,351,357,377,402,460,461,472,473,482,496,499,517,519,539,540,566,583,602,616,622,626,654,656,660,685,690,692,700,711,714,748,755,772,774,801,816,818,829,832,840,841,849,853,894,911,936,948,964,968,1012 +0397_00248 15,26,49,58,60,63,71,77,85,89,102,108,151,156,204,212,222,252,260,285,340,367,377,401,402,424,460,461,472,482,496,499,517,519,539,560,566,602,609,622,626,632,656,685,690,711,714,748,772,801,818,829,832,846,849,851,852,853,879,887,911,929,936,948,964,969,987,1012,1022 +0397_00249 15,26,49,58,60,63,71,77,85,89,102,108,151,156,204,212,222,252,260,285,340,367,377,401,402,424,460,461,482,496,499,517,519,539,560,566,589,602,609,622,626,632,656,680,690,711,714,772,791,801,818,829,832,846,849,851,852,853,879,887,911,929,936,948,964,969,987,1012,1022 +0397_00251 6,20,26,45,50,62,64,94,101,134,153,154,163,167,241,283,312,353,361,456,462,481,487,508,524,538,550,556,558,599,626,637,640,662,681,708,719,727,755,761,778,781,786,794,826,850,864,945,948,968,994 +0397_00252 5,15,20,26,50,64,89,120,124,134,147,153,172,197,207,210,245,247,274,282,283,297,309,327,342,361,363,367,387,388,406,412,464,499,508,541,557,562,577,597,626,629,640,660,663,665,676,689,696,698,700,707,717,727,757,761,762,771,774,782,802,810,819,850,860,890,909,914,921,923,938,948,967 +0397_00253 6,20,26,45,50,62,64,94,101,134,153,154,163,167,241,283,312,353,361,456,462,481,487,508,524,538,550,556,558,599,626,637,640,662,681,708,719,727,755,761,778,781,786,794,826,850,864,945,948,968,994 +0397_00254 5,15,26,27,35,56,60,80,89,103,116,123,134,181,184,193,213,214,222,224,246,251,260,274,285,295,297,311,351,419,430,432,448,458,473,480,481,482,499,502,552,556,585,586,597,617,626,651,653,656,682,696,699,700,733,747,752,758,772,780,812,854,916,936,948,965,968,995 +0397_00255 5,11,15,20,26,35,58,60,80,89,90,97,115,193,213,222,224,246,260,262,285,287,310,311,336,415,419,454,482,495,499,502,517,552,556,626,651,652,656,684,686,696,720,733,747,751,752,762,772,789,790,795,826,837,854,858,866,873,892,916,919,936,948,965,990 diff --git a/processed_data/0397/0397_fingerprints_maccs_canonical_success.tsv b/processed_data/0397/0397_fingerprints_maccs_canonical_success.tsv new file mode 100644 index 000000000..e39e14677 --- /dev/null +++ b/processed_data/0397/0397_fingerprints_maccs_canonical_success.tsv @@ -0,0 +1,256 @@ +id bits.on +0397_00001 54,72,113,123,127,131,139,140,143,144,146,150,152,154,157,159,162,163,164,165 +0397_00002 53,54,57,72,82,89,90,91,98,105,109,113,120,123,125,126,127,131,132,137,139,140,143,144,145,146,150,152,153,154,155,157,159,162,163,164,165 +0397_00003 53,54,57,62,72,89,90,98,104,105,113,125,127,131,132,137,139,140,143,144,145,146,150,152,157,159,162,163,164,165 +0397_00004 53,54,57,66,72,83,89,90,91,96,104,109,112,113,123,125,126,127,128,131,132,136,137,138,139,140,143,144,145,146,150,152,153,154,155,157,159,162,163,164,165 +0397_00005 113,123,127,131,139,143,146,152,154,157,159,162,163,164,165 +0397_00006 53,54,66,72,89,90,91,99,104,112,113,123,126,127,131,132,136,139,140,143,144,145,146,150,152,154,157,159,162,163,164,165 +0397_00007 53,54,57,62,72,89,90,98,104,105,113,125,127,131,132,137,139,140,143,144,145,146,150,152,157,159,162,163,164,165 +0397_00008 53,54,57,62,72,89,90,98,104,105,113,125,127,131,132,137,139,140,143,144,145,146,150,152,157,159,162,163,164,165 +0397_00009 123,131,136,139,140,144,146,150,154,157,159,162,163,164,165 +0397_00010 54,72,99,113,123,127,131,139,140,143,144,146,150,152,154,157,159,162,163,164,165 +0397_00011 26,34,50,53,54,57,66,72,76,82,89,90,91,98,99,104,105,109,112,120,123,126,127,131,132,137,138,139,140,143,145,146,147,150,152,153,154,155,157,159,163,164,165 +0397_00012 53,54,57,62,72,89,90,98,104,105,113,120,125,127,131,132,137,139,140,143,144,145,146,150,152,157,159,162,163,164,165 +0397_00013 72,93,113,123,126,127,131,139,140,143,144,146,150,152,154,157,159,160,162,163,164,165 +0397_00014 53,54,57,72,82,89,90,91,93,98,105,109,113,120,123,125,126,127,131,132,137,139,140,143,144,145,146,150,152,153,154,155,157,159,160,162,163,164,165 +0397_00015 113,123,127,131,139,143,146,152,154,157,159,162,163,164,165 +0397_00016 72,89,93,113,123,126,127,131,139,140,143,144,146,149,150,152,154,157,159,160,162,163,164,165 +0397_00017 91,104,113,123,127,131,132,139,143,146,152,154,155,157,159,162,163,164,165 +0397_00018 53,54,57,62,72,89,90,98,104,105,113,125,127,131,132,137,139,140,143,144,145,146,150,152,157,159,162,163,164,165 +0397_00019 23,38,66,74,75,77,83,84,85,90,91,96,97,100,106,109,110,111,112,117,121,122,123,126,128,133,136,137,138,140,141,142,146,147,148,149,150,151,152,153,154,155,156,157,158,159,160,161,162,163,164,165 +0397_00020 72,93,104,113,123,126,127,131,132,139,140,143,144,146,150,152,154,155,157,159,160,162,163,164,165 +0397_00021 57,66,83,89,96,101,105,108,112,116,120,123,127,132,136,137,140,143,146,147,149,150,152,154,157,159,160,163,164,165 +0397_00022 26,34,50,53,54,57,72,76,82,89,90,91,98,99,105,109,120,123,126,127,131,132,137,138,139,140,143,145,146,150,152,153,154,155,157,159,163,164,165 +0397_00023 50,53,54,57,72,76,82,89,90,91,93,96,98,99,104,105,108,109,116,120,123,126,127,131,132,137,139,140,143,145,146,149,150,152,153,154,155,157,159,160,163,164,165 +0397_00024 8,11,53,54,57,66,72,89,90,91,96,98,101,104,105,109,112,115,116,120,123,127,128,129,131,132,136,137,139,140,143,145,146,149,150,152,153,154,157,159,160,163,164,165 +0397_00025 50,53,54,57,72,76,82,89,90,91,93,96,98,99,105,109,115,120,123,126,127,131,132,136,137,139,140,143,145,146,149,150,152,153,154,155,157,159,160,163,164,165 +0397_00026 26,34,50,53,54,57,72,76,82,89,90,91,98,99,105,109,120,123,126,127,131,132,137,138,139,140,143,145,146,147,150,152,153,154,155,157,159,163,164,165 +0397_00027 54,66,72,89,90,91,99,104,112,113,123,125,126,127,131,132,136,139,140,143,144,145,146,150,152,154,157,159,162,163,164,165 +0397_00028 50,53,54,57,62,66,72,76,82,83,89,90,91,96,98,99,104,105,108,109,112,115,116,118,120,123,126,127,128,129,131,132,137,138,139,140,143,145,146,147,149,150,152,153,154,155,157,159,160,163,164,165 +0397_00029 54,57,72,89,93,98,105,113,123,125,126,127,131,137,139,140,143,144,145,146,150,152,154,157,159,160,162,163,164,165 +0397_00030 53,54,57,62,72,82,89,90,91,98,105,109,113,120,123,125,126,127,131,132,137,138,139,140,143,144,145,146,150,152,153,154,155,157,159,162,163,164,165 +0397_00031 53,54,57,62,72,82,89,90,91,98,105,109,113,120,125,127,131,132,137,139,140,143,144,145,146,150,152,153,154,155,157,159,162,163,164,165 +0397_00032 99,113,123,127,131,139,143,146,152,154,157,159,162,163,164,165 +0397_00033 72,93,113,126,127,139,143,144,146,150,152,154,157,159,160,162,163,164,165 +0397_00034 53,54,57,62,72,82,89,90,91,98,105,109,113,120,123,125,126,127,131,132,137,139,140,143,144,145,146,150,152,153,154,155,157,159,162,163,164,165 +0397_00035 53,54,57,62,72,89,90,91,98,105,109,113,120,123,125,126,127,131,132,137,139,140,143,144,145,146,149,150,152,153,154,155,157,159,160,162,163,164,165 +0397_00036 53,54,57,62,72,82,89,90,91,98,105,109,113,120,125,127,131,132,137,139,140,143,144,145,146,150,152,153,154,155,157,159,162,163,164,165 +0397_00037 53,54,57,62,72,89,90,91,98,104,105,109,113,120,123,125,126,127,128,131,132,137,138,139,140,143,144,145,146,150,152,153,154,155,157,159,162,163,164,165 +0397_00038 53,54,57,62,72,82,89,90,91,98,105,109,113,120,123,125,126,127,131,132,137,139,140,143,144,145,146,150,152,153,154,155,157,159,162,163,164,165 +0397_00039 53,54,72,89,109,113,114,123,126,127,131,139,140,143,144,146,150,152,153,154,155,157,159,160,162,163,164,165 +0397_00040 57,72,89,93,98,105,113,123,125,126,127,137,139,140,143,144,145,146,150,152,154,157,159,160,162,163,164,165 +0397_00041 72,89,93,113,126,127,139,140,143,144,146,149,150,152,154,157,159,160,162,163,164,165 +0397_00042 50,53,54,57,72,76,82,89,90,91,96,98,99,105,109,113,120,123,126,127,131,132,137,138,139,140,143,145,146,150,152,153,154,155,157,159,162,163,164,165 +0397_00043 57,89,98,105,113,123,125,127,137,139,143,145,146,152,154,157,159,162,163,164,165 +0397_00044 54,57,72,89,98,105,113,120,123,125,127,131,136,137,139,140,143,144,145,146,150,152,154,157,159,162,163,164,165 +0397_00045 57,72,89,93,98,105,113,123,125,126,127,137,139,140,143,144,145,146,150,152,154,157,159,160,162,163,164,165 +0397_00046 53,54,57,62,72,82,89,90,91,98,105,109,113,120,123,125,126,127,131,132,137,139,140,143,144,145,146,150,152,153,154,155,157,159,160,162,163,164,165 +0397_00047 72,93,99,113,123,126,127,131,139,140,143,144,146,150,152,154,157,159,160,162,163,164,165 +0397_00048 53,54,57,62,72,89,90,91,98,105,109,113,120,123,125,126,127,131,132,137,139,140,143,144,145,146,150,152,153,154,155,157,159,160,162,163,164,165 +0397_00049 53,54,57,62,72,89,98,105,113,120,123,125,126,127,131,137,139,140,143,144,145,146,150,152,154,157,159,160,162,163,164,165 +0397_00050 53,54,57,62,72,89,90,91,98,105,109,113,120,123,125,126,127,131,132,137,139,140,143,144,145,146,150,152,153,154,155,157,159,160,162,163,164,165 +0397_00051 72,89,93,99,113,123,126,127,131,139,140,143,144,146,149,150,152,154,157,159,160,162,163,164,165 +0397_00052 53,54,57,62,72,82,89,90,91,98,105,109,113,120,123,125,126,127,131,132,137,139,140,143,144,145,146,150,152,153,154,155,157,159,162,163,164,165 +0397_00053 16,22,53,54,57,66,72,82,89,90,91,96,98,99,105,109,112,113,120,123,126,127,131,132,137,138,139,140,143,145,146,150,152,153,154,155,157,159,162,163,164,165 +0397_00054 53,54,57,62,72,82,89,90,91,98,105,109,113,120,125,127,131,132,137,139,140,143,144,145,146,150,152,153,154,155,157,159,162,163,164,165 +0397_00055 53,54,57,62,72,82,89,90,91,98,105,109,113,120,123,125,126,127,131,132,136,137,138,139,140,143,144,145,146,150,152,153,154,155,157,159,162,163,164,165 +0397_00056 53,54,57,72,82,89,90,91,98,105,109,113,123,125,126,127,131,132,136,137,139,140,143,144,145,146,150,152,153,154,155,157,159,162,163,164,165 +0397_00057 53,54,57,62,72,82,89,90,91,98,105,109,113,120,123,125,126,127,131,132,137,139,140,143,144,145,146,150,152,153,154,155,157,159,162,163,164,165 +0397_00058 53,54,57,62,72,89,98,105,113,125,127,131,137,139,140,143,144,145,146,150,152,154,157,159,162,163,164,165 +0397_00059 53,54,57,62,72,82,89,90,91,98,105,109,113,120,123,125,126,127,131,132,137,139,140,143,144,145,146,150,152,153,154,155,157,159,162,163,164,165 +0397_00060 57,72,89,93,98,105,113,123,125,126,127,137,139,140,143,144,145,146,150,152,154,157,159,160,162,163,164,165 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57,66,72,90,91,98,105,108,112,113,115,116,123,127,131,132,137,139,140,141,143,144,145,146,147,149,150,152,154,157,159,160,162,163,164,165 +0397_00146 50,53,54,57,66,72,74,76,82,89,90,91,96,98,99,104,105,108,109,112,115,116,118,120,123,126,127,128,129,131,132,137,138,139,140,141,143,145,146,147,149,150,152,153,155,157,159,160,163,164,165 +0397_00147 28,57,62,72,83,89,90,93,96,105,109,113,120,123,125,126,127,137,138,139,140,141,143,144,145,146,149,150,152,153,154,157,159,160,162,163,164,165 +0397_00148 57,83,89,93,96,98,105,113,120,123,125,126,127,137,140,143,145,146,152,154,157,159,160,162,163,164,165 +0397_00149 53,82,89,90,105,109,113,125,127,131,136,139,140,143,144,145,146,150,152,153,154,155,157,159,162,163,164,165 +0397_00150 57,72,83,89,93,96,98,105,113,120,123,125,126,127,137,140,143,145,146,149,152,154,157,159,160,162,163,164,165 +0397_00151 34,50,53,54,57,66,72,76,82,83,89,90,91,96,98,99,105,108,109,112,115,116,118,120,123,126,127,128,129,131,132,137,138,139,140,143,145,146,147,149,150,152,153,154,155,157,159,160,163,164,165 +0397_00152 105,113,125,127,139,143,145,152,157,162,163,164,165 +0397_00153 26,50,53,54,57,62,66,72,76,89,90,91,96,98,99,104,105,108,112,113,115,116,118,120,123,126,127,128,129,131,132,137,139,140,141,143,145,146,147,149,150,152,154,157,159,160,162,163,164,165 +0397_00154 57,62,89,93,98,105,113,125,126,127,137,139,140,143,144,145,146,150,152,154,157,159,160,162,163,164,165 +0397_00155 16,19,22,50,57,66,72,76,82,89,91,96,98,99,105,108,109,112,115,116,118,120,123,127,128,129,131,132,136,137,139,140,141,143,145,146,147,149,150,152,153,154,155,157,159,160,163,164,165 +0397_00156 16,22,57,66,72,74,83,89,96,98,105,108,109,112,113,116,120,123,125,126,127,132,137,140,143,145,146,149,150,152,153,154,155,157,159,160,162,163,164,165 +0397_00157 54,72,89,105,113,125,127,131,136,139,140,143,144,145,146,150,152,154,157,159,162,163,164,165 +0397_00158 54,57,62,72,89,93,98,105,113,125,126,127,131,137,139,140,143,144,145,146,150,152,154,157,159,160,162,163,164,165 +0397_00159 50,76,89,99,105,113,127,136,139,143,144,145,146,150,152,154,157,159,160,162,163,164,165 +0397_00160 82,89,91,105,109,113,125,127,131,136,139,140,143,144,145,146,152,153,154,155,157,159,162,163,164,165 +0397_00161 34,50,53,57,66,76,82,83,89,90,91,96,99,104,105,108,109,112,115,116,118,123,127,128,129,131,132,137,139,140,143,145,146,147,149,150,152,153,154,155,157,159,160,163,164,165 +0397_00162 53,57,62,72,89,93,98,105,113,125,126,127,131,137,139,140,141,143,144,145,146,149,150,152,154,157,159,160,162,163,164,165 +0397_00163 57,62,72,89,93,98,105,113,125,126,127,137,140,141,143,144,145,146,149,150,152,154,157,159,160,162,163,164,165 +0397_00164 34,50,76,99,116,127,132,143,149,150,152,154,160,163,164,165 +0397_00165 16,19,22,50,57,66,72,76,82,89,91,96,98,99,104,105,108,109,112,115,116,118,120,123,127,128,129,131,132,136,137,139,140,141,143,145,146,147,149,150,152,153,154,155,157,159,160,163,164,165 +0397_00166 50,53,54,57,62,66,72,76,83,89,90,91,96,98,99,104,105,108,109,112,115,116,118,120,123,126,127,128,129,131,132,137,139,140,141,143,145,146,147,149,150,152,153,154,157,159,160,163,164,165 +0397_00167 11,34,50,66,74,76,99,105,108,112,116,129,145,147,149,160,163,165 +0397_00168 57,76,89,93,98,99,116,123,126,127,132,137,143,145,146,152,154,157,159,160,162,163,164,165 +0397_00169 89,93,105,113,125,126,127,136,139,140,143,144,145,146,149,150,152,154,157,159,160,162,163,164,165 +0397_00170 16,22,57,66,72,74,83,89,93,96,98,105,108,109,112,113,116,120,123,125,126,127,132,137,140,141,143,145,146,149,150,152,153,154,155,157,159,160,162,163,164,165 +0397_00171 11,50,66,74,76,99,105,112,116,141,145,149,160,163,165 +0397_00172 16,22,57,66,72,74,83,89,96,98,105,108,109,112,113,116,120,123,125,126,127,132,137,140,143,145,146,149,150,152,153,154,155,157,159,160,162,163,164,165 +0397_00173 89,105,113,123,125,127,131,136,139,140,143,144,145,146,152,154,157,159,162,163,164,165 +0397_00174 53,57,62,72,89,93,98,105,113,125,126,127,131,137,139,140,143,144,145,146,150,152,154,157,159,160,162,163,164,165 +0397_00175 53,57,62,89,98,105,113,125,127,131,137,139,140,143,145,146,152,154,157,159,162,163,164,165 +0397_00176 57,62,72,89,93,98,105,113,125,126,127,131,137,139,140,141,143,144,145,146,149,150,152,154,157,159,160,162,163,164,165 +0397_00177 53,57,62,89,93,98,105,113,125,126,127,131,137,139,140,143,145,146,152,154,157,159,160,162,163,164,165 +0397_00178 89,105,113,125,127,131,136,139,140,143,144,145,146,152,154,157,159,162,163,164,165 +0397_00179 57,62,89,91,93,98,105,113,125,126,127,131,132,137,139,140,143,144,145,146,152,154,157,159,160,162,163,164,165 +0397_00180 72,89,90,91,93,104,108,113,114,115,116,118,126,127,128,129,131,132,139,140,143,144,146,147,149,150,152,154,155,157,159,160,162,163,164,165 +0397_00181 53,54,57,72,89,98,105,113,123,125,126,127,131,136,137,139,140,143,144,145,146,149,150,152,154,157,159,160,162,163,164,165 +0397_00182 26,50,57,76,83,89,96,99,105,108,115,116,120,123,127,128,129,132,137,143,144,146,147,149,152,154,157,159,160,162,164,165 +0397_00183 57,62,89,98,105,113,125,127,137,143,145,152,154,159,162,163,164,165 +0397_00184 57,89,93,98,105,113,125,126,127,137,139,140,141,143,144,145,146,149,150,152,154,157,159,160,162,163,164,165 +0397_00185 50,57,62,66,72,76,83,89,90,91,93,96,98,99,104,105,108,109,112,115,116,118,120,123,126,127,128,129,131,132,136,137,139,140,141,143,145,146,147,149,150,152,153,154,157,159,160,163,164,165 +0397_00186 26,50,53,54,57,66,72,74,76,82,89,90,91,98,99,104,105,108,109,112,115,116,118,123,126,127,128,129,131,132,137,139,140,141,143,145,146,147,149,150,152,153,154,155,157,159,160,163,164,165 +0397_00187 105,125,127,136,143,144,145,152,154,159,162,163,164,165 +0397_00188 50,74,76,99,108,115,116,141,147,149,154,155,160,164 +0397_00189 50,54,57,62,66,72,76,83,89,90,91,96,98,99,104,105,108,109,112,115,116,118,120,123,126,127,128,129,131,132,137,139,140,141,143,145,146,147,149,150,152,153,154,157,159,160,163,164,165 +0397_00190 16,19,22,57,62,66,72,74,83,89,96,98,99,105,108,112,115,116,120,123,127,128,132,136,137,140,141,143,145,146,147,149,150,152,154,157,159,160,162,163,164,165 +0397_00191 16,22,50,57,66,72,76,83,89,96,98,99,105,108,112,115,116,120,123,127,128,129,132,137,140,143,144,146,147,149,152,154,157,159,160,162,163,164,165 +0397_00192 105,125,127,143,144,145,152,154,162,163,164,165 +0397_00193 72,89,93,99,113,125,126,127,131,132,136,139,140,143,144,145,146,149,150,152,154,155,157,159,160,162,163,164,165 +0397_00194 34,50,57,66,76,82,83,90,91,96,99,105,108,109,112,115,116,118,123,127,128,129,137,138,139,143,145,146,147,149,150,153,154,155,157,159,160,163,164,165 +0397_00195 50,57,72,74,76,83,89,96,98,99,105,109,113,116,120,123,125,126,127,137,140,143,145,146,149,152,153,154,155,157,159,160,162,163,164,165 +0397_00196 57,66,83,90,91,96,104,105,108,112,115,116,118,120,123,127,128,129,132,137,139,140,141,143,145,146,147,149,150,152,154,155,157,159,160,162,163,164,165 +0397_00197 57,62,89,98,105,113,125,127,132,137,143,144,145,152,154,157,159,162,163,164,165 +0397_00198 53,89,105,113,125,127,131,136,139,140,143,144,145,146,152,154,157,159,160,162,163,164,165 +0397_00199 26,50,53,54,57,66,72,74,76,82,89,90,91,98,99,104,105,108,109,112,115,116,118,120,123,126,127,128,129,131,132,137,138,139,140,141,143,145,146,147,149,150,152,153,154,155,157,159,160,163,164,165 +0397_00200 89,105,113,125,127,136,139,143,144,145,146,152,154,157,159,162,163,164,165 +0397_00201 50,57,62,66,72,76,83,89,90,91,96,98,99,104,105,108,109,112,115,116,118,120,123,126,127,128,129,131,132,136,137,139,140,141,143,145,146,147,149,150,152,153,154,157,159,160,163,164,165 +0397_00202 34,50,57,76,83,96,99,105,108,115,116,118,123,127,128,129,137,143,147,149,150,152,154,157,159,160,164,165 +0397_00203 53,89,105,113,125,127,131,136,139,140,143,144,145,146,150,152,154,157,159,160,162,163,164,165 +0397_00204 50,53,54,57,66,72,74,76,89,90,91,98,99,104,105,112,113,115,116,125,127,131,132,137,139,140,141,143,144,145,146,147,149,150,152,154,155,157,159,160,162,163,164,165 +0397_00205 50,57,74,76,83,89,96,98,99,105,109,113,116,120,123,125,126,127,137,140,143,145,146,149,152,153,154,155,157,159,160,162,163,164,165 +0397_00206 99,125,145,152,154,162,163,164,165 +0397_00207 19,34,50,57,76,83,96,99,105,118,123,127,128,129,137,143,147,150,152,154,157,159,164,165 +0397_00208 26,50,57,72,76,83,89,96,99,105,109,115,125,127,136,137,143,144,145,146,149,150,152,153,154,157,159,160,162,163,164,165 +0397_00209 72,89,90,91,93,104,108,113,114,115,116,118,126,127,128,129,131,132,139,140,143,144,146,147,149,150,152,154,155,157,159,160,162,163,164,165 +0397_00210 16,22,50,57,66,74,76,83,89,96,98,99,105,108,109,112,113,115,116,120,123,125,126,127,128,129,132,137,140,141,143,145,146,147,149,150,152,153,154,155,157,159,160,162,163,164,165 +0397_00211 57,62,89,98,105,113,125,127,137,143,145,152,154,159,162,163,164,165 +0397_00212 26,50,66,76,96,99,105,108,112,115,116,118,127,128,129,132,136,141,143,145,147,149,150,152,154,159,160,163,164,165 +0397_00213 72,93,99,108,113,114,115,116,118,126,127,128,129,132,139,143,144,146,147,149,150,152,154,155,157,159,160,162,163,164,165 +0397_00214 19,26,50,72,74,76,89,91,99,105,113,116,127,131,136,139,140,141,143,144,145,146,149,150,152,154,157,159,160,162,163,164,165 +0397_00215 26,50,53,54,57,66,72,76,83,89,90,91,96,98,99,101,104,105,108,109,112,115,116,118,120,123,126,127,128,129,131,132,137,138,139,140,141,143,145,146,147,149,150,152,153,157,159,160,163,164,165 +0397_00216 89,105,113,125,127,131,136,139,140,143,144,145,146,152,154,157,159,160,162,163,164,165 +0397_00217 26,50,53,54,57,66,72,76,82,83,89,91,96,98,99,101,105,108,109,112,115,116,118,120,123,126,127,128,129,131,132,137,138,139,140,141,143,145,146,147,149,150,152,153,155,157,159,160,163,164,165 +0397_00218 57,72,83,89,96,105,125,127,136,137,143,144,145,146,149,150,152,154,159,160,162,163,164,165 +0397_00219 26,50,57,66,72,74,76,83,89,96,99,105,108,109,112,115,116,118,127,136,137,141,143,144,145,146,147,149,150,152,153,154,157,159,160,162,163,164,165 +0397_00220 57,89,90,98,105,113,120,123,125,127,131,136,137,139,140,143,144,145,146,150,152,154,155,157,159,162,163,164,165 +0397_00221 57,62,89,98,105,113,125,127,137,143,145,152,154,159,162,163,164,165 +0397_00222 26,50,53,66,74,76,82,89,90,91,99,104,105,108,109,112,115,116,118,123,127,128,129,131,132,139,140,141,143,145,146,147,149,150,152,153,154,155,157,159,160,163,164,165 +0397_00223 26,50,53,66,74,76,89,90,91,99,104,105,108,112,115,116,118,123,127,128,129,131,132,139,140,141,143,145,146,147,149,150,152,154,157,159,160,163,164,165 +0397_00224 26,50,76,96,99,105,108,115,116,118,123,128,129,139,141,147,149,154,157,159,160,163,164,165 +0397_00225 89,93,105,113,125,126,127,131,136,139,140,143,144,145,146,149,152,154,157,159,160,162,163,164,165 +0397_00226 72,89,90,91,93,104,108,113,114,115,116,118,126,127,128,129,131,132,139,140,143,144,146,147,149,150,152,154,155,157,159,160,162,163,164,165 +0397_00227 105,113,125,127,136,143,145,152,154,159,162,163,164,165 +0397_00228 26,50,66,74,76,90,91,99,104,105,108,112,115,116,118,123,127,128,129,131,132,136,139,140,141,143,145,146,147,149,150,152,154,157,159,160,163,164,165 +0397_00229 26,50,53,54,57,66,72,76,82,83,89,90,91,96,98,99,101,105,108,109,112,115,116,118,120,123,126,127,128,129,131,132,137,138,139,140,141,143,145,146,147,149,150,152,153,155,157,159,160,163,164,165 +0397_00230 57,66,72,74,83,89,96,105,108,112,115,116,118,127,136,137,141,143,144,145,146,147,149,150,152,154,159,160,162,163,164,165 +0397_00231 26,50,53,57,66,76,83,89,91,96,98,99,101,104,105,108,109,112,115,116,118,120,123,127,128,129,131,132,137,139,140,141,143,145,146,147,149,150,152,153,157,159,160,163,164,165 +0397_00232 53,89,93,113,123,125,126,127,131,136,139,140,141,143,144,145,146,149,150,152,154,157,159,160,162,163,164,165 +0397_00233 50,57,72,74,76,83,89,96,98,99,105,108,109,113,115,116,120,123,125,126,127,128,129,137,140,141,143,145,146,147,149,152,153,154,155,157,159,160,162,163,164,165 +0397_00234 19,26,50,72,74,76,89,91,93,99,105,113,116,126,127,136,139,140,141,143,144,145,146,149,150,152,154,157,159,160,162,163,164,165 +0397_00235 50,57,74,76,83,89,96,98,99,105,108,109,113,115,116,120,123,125,126,127,128,129,137,140,141,143,145,146,147,149,152,153,154,155,157,159,160,162,163,164,165 +0397_00236 50,72,76,89,90,91,99,108,114,115,116,118,127,128,129,131,136,139,140,143,146,147,150,152,154,155,157,159,160,163,164,165 +0397_00237 19,74,96,105,141,144,149,160,162,165 +0397_00238 34,50,66,74,76,90,91,96,99,104,105,108,112,115,116,118,123,127,128,129,131,132,139,141,143,145,146,147,149,150,152,154,157,159,160,163,164,165 +0397_00239 26,50,66,74,76,90,91,99,104,105,108,112,115,116,118,123,127,128,129,131,132,139,141,143,145,146,147,149,150,152,154,157,159,160,163,164,165 +0397_00240 26,50,66,74,76,90,91,99,104,105,108,112,115,116,118,123,127,128,129,131,132,139,141,143,145,146,147,149,150,152,154,157,159,160,163,164,165 +0397_00241 50,57,66,74,76,89,91,98,99,105,108,112,113,114,115,116,118,127,129,137,139,141,143,144,145,147,149,152,155,157,159,160,162,163,164,165 +0397_00242 54,72,90,91,99,113,118,127,128,129,131,139,143,144,147,150,152,155,157,159,160,162,163,164,165 +0397_00243 26,50,66,74,76,82,90,91,99,104,105,108,109,112,115,116,118,127,128,129,131,132,139,141,143,145,147,149,150,152,153,155,157,159,160,163,164,165 +0397_00244 26,50,66,74,76,90,96,99,104,105,108,112,115,116,118,127,128,129,132,139,141,143,145,147,149,150,152,155,157,160,163,164,165 +0397_00245 54,72,90,91,99,113,114,115,118,127,128,129,131,139,143,144,147,150,152,155,157,159,160,162,163,164,165 +0397_00246 26,50,57,66,76,83,90,96,98,99,101,104,105,108,109,112,115,116,118,120,123,127,128,129,132,137,139,141,143,145,146,147,149,152,153,157,159,160,163,164,165 +0397_00247 26,50,57,66,76,83,90,96,98,99,101,104,105,108,109,112,115,116,118,120,123,127,128,129,132,137,139,141,143,145,146,147,149,152,153,157,159,160,163,164,165 +0397_00248 57,66,83,90,91,96,98,101,104,105,108,109,112,115,116,118,120,123,127,128,129,132,137,139,141,143,145,146,147,149,152,153,157,159,160,163,164,165 +0397_00249 57,66,83,90,91,96,98,101,104,105,108,109,112,115,116,118,120,123,127,128,129,132,137,139,141,143,145,146,147,149,152,153,157,159,160,163,164,165 +0397_00250 53,89,91,108,113,114,115,116,118,123,127,128,129,131,139,143,144,146,147,150,152,154,155,157,159,160,162,163,164,165 +0397_00251 53,89,91,99,108,113,114,115,116,118,123,127,128,129,131,139,143,144,146,147,150,152,154,155,157,159,160,162,163,164,165 +0397_00252 50,66,74,76,89,90,99,101,105,108,112,115,116,127,128,129,136,139,140,141,143,145,146,147,149,150,152,154,155,157,159,160,163,164,165 +0397_00253 53,89,91,99,108,113,114,115,116,118,123,127,128,129,131,139,143,144,146,147,150,152,154,155,157,159,160,162,163,164,165 +0397_00254 26,50,66,74,76,90,91,99,104,105,108,112,115,116,118,127,128,129,132,139,141,143,145,147,149,150,152,157,160,163,164,165 +0397_00255 34,50,66,74,76,90,91,96,99,104,105,108,112,115,116,118,127,128,129,132,139,141,143,145,147,149,150,152,157,160,163,164,165 diff --git a/processed_data/0397/0397_fingerprints_maccs_isomeric_success.tsv b/processed_data/0397/0397_fingerprints_maccs_isomeric_success.tsv new file mode 100644 index 000000000..3d145ef92 --- /dev/null +++ b/processed_data/0397/0397_fingerprints_maccs_isomeric_success.tsv @@ -0,0 +1,157 @@ +id bits.on +0397_00002 53,54,57,72,82,89,90,91,98,105,109,113,120,123,125,126,127,131,132,137,139,140,143,144,145,146,150,152,153,154,155,157,159,162,163,164,165 +0397_00003 53,54,57,62,72,89,90,98,104,105,113,125,127,131,132,137,139,140,143,144,145,146,150,152,157,159,162,163,164,165 +0397_00004 53,54,57,66,72,83,89,90,91,96,104,109,112,113,123,125,126,127,128,131,132,136,137,138,139,140,143,144,145,146,150,152,153,154,155,157,159,162,163,164,165 +0397_00006 53,54,66,72,89,90,91,99,104,112,113,123,126,127,131,132,136,139,140,143,144,145,146,150,152,154,157,159,162,163,164,165 +0397_00007 53,54,57,62,72,89,90,98,104,105,113,125,127,131,132,137,139,140,143,144,145,146,150,152,157,159,162,163,164,165 +0397_00008 53,54,57,62,72,89,90,98,104,105,113,125,127,131,132,137,139,140,143,144,145,146,150,152,157,159,162,163,164,165 +0397_00010 54,72,99,113,123,127,131,139,140,143,144,146,150,152,154,157,159,162,163,164,165 +0397_00011 26,34,50,53,54,57,66,72,76,82,89,90,91,98,99,104,105,109,112,120,123,126,127,131,132,137,138,139,140,143,145,146,147,150,152,153,154,155,157,159,163,164,165 +0397_00012 53,54,57,62,72,89,90,98,104,105,113,120,125,127,131,132,137,139,140,143,144,145,146,150,152,157,159,162,163,164,165 +0397_00014 53,54,57,72,82,89,90,91,93,98,105,109,113,120,123,125,126,127,131,132,137,139,140,143,144,145,146,150,152,153,154,155,157,159,160,162,163,164,165 +0397_00018 53,54,57,62,72,89,90,98,104,105,113,125,127,131,132,137,139,140,143,144,145,146,150,152,157,159,162,163,164,165 +0397_00019 23,38,66,74,75,77,83,84,85,90,91,96,97,100,106,109,110,111,112,117,121,122,123,126,128,133,136,137,138,140,141,142,146,147,148,149,150,151,152,153,154,155,156,157,158,159,160,161,162,163,164,165 +0397_00021 57,66,83,89,96,101,105,108,112,116,120,123,127,132,136,137,140,143,146,147,149,150,152,154,157,159,160,163,164,165 +0397_00022 26,34,50,53,54,57,72,76,82,89,90,91,98,99,105,109,120,123,126,127,131,132,137,138,139,140,143,145,146,150,152,153,154,155,157,159,163,164,165 +0397_00023 50,53,54,57,72,76,82,89,90,91,93,96,98,99,104,105,108,109,116,120,123,126,127,131,132,137,139,140,143,145,146,149,150,152,153,154,155,157,159,160,163,164,165 +0397_00024 8,11,53,54,57,66,72,89,90,91,96,98,101,104,105,109,112,115,116,120,123,127,128,129,131,132,136,137,139,140,143,145,146,149,150,152,153,154,157,159,160,163,164,165 +0397_00025 50,53,54,57,72,76,82,89,90,91,93,96,98,99,105,109,115,120,123,126,127,131,132,136,137,139,140,143,145,146,149,150,152,153,154,155,157,159,160,163,164,165 +0397_00026 26,34,50,53,54,57,72,76,82,89,90,91,98,99,105,109,120,123,126,127,131,132,137,138,139,140,143,145,146,147,150,152,153,154,155,157,159,163,164,165 +0397_00027 54,66,72,89,90,91,99,104,112,113,123,125,126,127,131,132,136,139,140,143,144,145,146,150,152,154,157,159,162,163,164,165 +0397_00028 50,53,54,57,62,66,72,76,82,83,89,90,91,96,98,99,104,105,108,109,112,115,116,118,120,123,126,127,128,129,131,132,137,138,139,140,143,145,146,147,149,150,152,153,154,155,157,159,160,163,164,165 +0397_00030 53,54,57,62,72,82,89,90,91,98,105,109,113,120,123,125,126,127,131,132,137,138,139,140,143,144,145,146,150,152,153,154,155,157,159,162,163,164,165 +0397_00031 53,54,57,62,72,82,89,90,91,98,105,109,113,120,125,127,131,132,137,139,140,143,144,145,146,150,152,153,154,155,157,159,162,163,164,165 +0397_00032 99,113,123,127,131,139,143,146,152,154,157,159,162,163,164,165 +0397_00034 53,54,57,62,72,82,89,90,91,98,105,109,113,120,123,125,126,127,131,132,137,139,140,143,144,145,146,150,152,153,154,155,157,159,162,163,164,165 +0397_00035 53,54,57,62,72,89,90,91,98,105,109,113,120,123,125,126,127,131,132,137,139,140,143,144,145,146,149,150,152,153,154,155,157,159,160,162,163,164,165 +0397_00036 53,54,57,62,72,82,89,90,91,98,105,109,113,120,125,127,131,132,137,139,140,143,144,145,146,150,152,153,154,155,157,159,162,163,164,165 +0397_00037 53,54,57,62,72,89,90,91,98,104,105,109,113,120,123,125,126,127,128,131,132,137,138,139,140,143,144,145,146,150,152,153,154,155,157,159,162,163,164,165 +0397_00038 53,54,57,62,72,82,89,90,91,98,105,109,113,120,123,125,126,127,131,132,137,139,140,143,144,145,146,150,152,153,154,155,157,159,162,163,164,165 +0397_00042 50,53,54,57,72,76,82,89,90,91,96,98,99,105,109,113,120,123,126,127,131,132,137,138,139,140,143,145,146,150,152,153,154,155,157,159,162,163,164,165 +0397_00046 53,54,57,62,72,82,89,90,91,98,105,109,113,120,123,125,126,127,131,132,137,139,140,143,144,145,146,150,152,153,154,155,157,159,160,162,163,164,165 +0397_00047 72,93,99,113,123,126,127,131,139,140,143,144,146,150,152,154,157,159,160,162,163,164,165 +0397_00048 53,54,57,62,72,89,90,91,98,105,109,113,120,123,125,126,127,131,132,137,139,140,143,144,145,146,150,152,153,154,155,157,159,160,162,163,164,165 +0397_00049 53,54,57,62,72,89,98,105,113,120,123,125,126,127,131,137,139,140,143,144,145,146,150,152,154,157,159,160,162,163,164,165 +0397_00050 53,54,57,62,72,89,90,91,98,105,109,113,120,123,125,126,127,131,132,137,139,140,143,144,145,146,150,152,153,154,155,157,159,160,162,163,164,165 +0397_00051 72,89,93,99,113,123,126,127,131,139,140,143,144,146,149,150,152,154,157,159,160,162,163,164,165 +0397_00052 53,54,57,62,72,82,89,90,91,98,105,109,113,120,123,125,126,127,131,132,137,139,140,143,144,145,146,150,152,153,154,155,157,159,162,163,164,165 +0397_00053 16,22,53,54,57,66,72,82,89,90,91,96,98,99,105,109,112,113,120,123,126,127,131,132,137,138,139,140,143,145,146,150,152,153,154,155,157,159,162,163,164,165 +0397_00054 53,54,57,62,72,82,89,90,91,98,105,109,113,120,125,127,131,132,137,139,140,143,144,145,146,150,152,153,154,155,157,159,162,163,164,165 +0397_00055 53,54,57,62,72,82,89,90,91,98,105,109,113,120,123,125,126,127,131,132,136,137,138,139,140,143,144,145,146,150,152,153,154,155,157,159,162,163,164,165 +0397_00056 53,54,57,72,82,89,90,91,98,105,109,113,123,125,126,127,131,132,136,137,139,140,143,144,145,146,150,152,153,154,155,157,159,162,163,164,165 +0397_00057 53,54,57,62,72,82,89,90,91,98,105,109,113,120,123,125,126,127,131,132,137,139,140,143,144,145,146,150,152,153,154,155,157,159,162,163,164,165 +0397_00058 53,54,57,62,72,89,98,105,113,125,127,131,137,139,140,143,144,145,146,150,152,154,157,159,162,163,164,165 +0397_00059 53,54,57,62,72,82,89,90,91,98,105,109,113,120,123,125,126,127,131,132,137,139,140,143,144,145,146,150,152,153,154,155,157,159,162,163,164,165 +0397_00061 99,113,123,127,131,139,143,146,152,154,157,159,162,163,164,165 +0397_00063 53,54,57,62,72,82,89,90,91,98,105,109,113,120,123,125,126,127,131,132,137,139,140,143,144,145,146,150,152,153,154,155,157,159,162,163,164,165 +0397_00065 53,54,57,72,82,89,91,98,99,109,113,120,123,125,126,127,131,132,137,138,139,140,143,144,145,146,147,150,152,153,154,155,157,159,160,162,163,164,165 +0397_00067 57,66,72,74,82,83,89,90,93,96,98,105,108,109,112,113,116,120,125,126,127,131,132,137,139,140,141,143,144,145,146,149,152,153,154,155,157,159,160,162,163,164,165 +0397_00068 53,54,57,62,72,89,90,91,93,98,105,109,113,120,123,125,126,127,131,132,137,139,140,143,144,145,146,149,150,152,153,154,155,157,159,160,162,163,164,165 +0397_00069 53,54,57,62,72,89,90,91,98,105,109,113,120,123,125,126,127,131,132,137,139,140,143,145,146,150,152,153,154,155,157,159,160,162,163,164,165 +0397_00070 53,54,57,62,72,82,89,90,91,98,105,109,113,120,123,125,126,127,131,132,137,139,140,143,144,145,146,150,152,153,154,155,157,159,162,163,164,165 +0397_00072 53,54,57,72,82,89,90,91,93,98,99,109,113,123,125,126,127,131,132,137,139,140,143,144,145,146,150,152,153,155,157,159,160,162,163,164,165 +0397_00073 53,54,57,62,72,82,89,90,91,98,105,109,113,120,123,125,126,127,131,132,136,137,138,139,140,143,144,145,146,150,152,153,154,155,157,159,162,163,164,165 +0397_00074 53,54,57,62,72,89,98,105,113,120,123,125,126,127,131,137,139,140,143,144,145,146,150,152,154,157,159,160,162,163,164,165 +0397_00075 53,54,57,62,66,72,82,83,89,90,91,96,98,104,105,109,112,113,120,123,125,126,127,131,132,137,138,139,140,143,145,146,150,152,153,154,155,157,159,162,163,164,165 +0397_00076 53,54,57,62,72,89,90,91,98,105,109,113,120,123,125,126,127,131,132,137,139,140,143,144,145,146,150,152,153,154,155,157,159,160,162,163,164,165 +0397_00079 99,113,123,127,131,139,143,144,146,150,152,154,157,159,162,163,164,165 +0397_00080 53,54,57,62,72,82,89,90,91,98,105,109,113,120,123,125,126,127,131,132,137,139,140,143,145,146,150,152,153,154,155,157,159,162,163,164,165 +0397_00082 53,54,57,62,72,89,90,91,93,98,105,109,113,120,123,125,126,127,131,132,137,139,140,143,144,145,146,149,150,152,153,154,155,157,159,160,162,163,164,165 +0397_00084 53,54,57,62,72,89,90,91,93,98,105,109,113,120,123,125,126,127,131,132,137,139,140,143,144,145,146,149,150,152,153,154,155,157,159,160,162,163,164,165 +0397_00088 53,54,57,62,72,82,89,90,91,93,98,105,109,113,120,123,125,126,127,131,132,137,139,140,143,144,145,146,149,150,152,153,154,155,157,159,160,162,163,164,165 +0397_00090 49,53,54,57,72,82,89,90,91,98,109,113,123,125,126,127,131,132,137,139,140,143,144,145,146,147,150,152,153,154,155,157,159,162,163,164,165 +0397_00091 53,89,99,113,125,127,131,139,143,145,146,152,157,159,162,163,164,165 +0397_00092 53,54,57,62,72,82,89,90,91,98,105,109,113,125,127,131,132,137,138,139,140,143,144,145,146,150,152,153,154,155,157,159,162,163,164,165 +0397_00093 16,22,53,54,57,66,72,82,89,90,91,96,98,99,105,109,112,120,123,126,127,131,132,137,138,139,140,143,145,146,150,152,153,154,155,157,159,162,163,164,165 +0397_00094 72,82,90,91,93,109,113,125,126,127,129,131,138,139,140,143,144,145,146,149,150,152,153,155,157,159,160,162,163,164,165 +0397_00096 19,34,50,57,66,76,83,89,91,96,99,105,108,112,115,123,127,132,136,137,139,140,143,146,149,150,152,154,157,159,160,164,165 +0397_00097 53,54,57,62,72,82,89,90,91,98,105,109,113,125,127,131,132,137,138,139,140,143,144,145,146,150,152,153,154,155,157,159,162,163,164,165 +0397_00098 50,53,54,57,62,66,72,76,83,89,90,91,96,98,99,104,105,108,109,112,115,116,118,120,123,126,127,128,129,131,132,136,137,139,140,143,145,146,147,149,150,152,153,154,157,159,160,163,164,165 +0397_00099 53,54,57,62,72,82,89,90,91,93,98,105,109,113,120,123,125,126,127,131,132,137,139,140,143,144,145,146,150,152,153,154,155,157,159,160,162,163,164,165 +0397_00102 50,53,54,57,66,72,74,76,82,89,90,91,96,98,99,104,105,108,109,112,115,116,118,120,123,126,127,128,129,131,132,137,138,139,140,141,143,145,146,147,149,150,152,153,155,157,159,160,163,164,165 +0397_00103 53,54,72,89,99,113,125,127,131,139,140,143,144,145,146,150,152,154,157,159,162,163,164,165 +0397_00104 57,66,72,74,83,89,90,91,96,101,105,108,112,116,120,123,127,128,129,131,132,136,137,139,140,141,143,146,149,150,152,154,157,159,160,164,165 +0397_00105 34,50,54,57,72,76,82,83,89,90,91,96,99,104,105,108,109,115,116,123,126,127,128,129,131,132,136,137,138,139,140,143,146,147,150,152,153,154,155,157,159,160,164,165 +0397_00106 34,50,57,66,76,83,90,91,96,99,104,105,108,112,115,116,123,127,128,129,132,137,139,143,145,146,147,149,150,152,154,157,159,160,163,164,165 +0397_00107 26,50,53,54,57,66,72,76,82,89,90,91,98,99,104,105,108,109,112,115,116,118,120,123,126,127,128,129,131,132,137,138,139,140,141,143,145,146,147,149,150,152,153,154,155,157,159,160,163,164,165 +0397_00111 34,50,53,57,66,72,76,82,83,89,90,91,96,99,104,105,108,109,112,115,116,118,123,127,128,129,131,132,137,138,139,140,143,145,146,147,149,150,152,153,154,155,157,159,160,163,164,165 +0397_00112 72,89,93,99,113,123,126,127,139,140,141,143,144,146,149,150,152,154,157,159,160,162,163,164,165 +0397_00113 54,57,66,72,74,83,89,90,96,98,104,105,109,112,113,116,120,123,125,126,127,131,132,137,139,140,143,145,146,149,152,153,154,155,157,159,160,162,163,164,165 +0397_00115 53,89,99,113,125,127,131,139,143,145,146,152,157,159,162,163,164,165 +0397_00116 99,123,139,154,157,159,162,163,164,165 +0397_00117 54,57,66,72,74,83,89,90,93,96,98,104,105,109,112,113,116,120,123,125,126,127,131,132,137,139,140,141,143,145,146,149,152,153,154,155,157,159,160,162,163,164,165 +0397_00118 50,53,57,62,66,76,83,89,90,91,96,99,104,105,108,109,112,115,116,118,123,127,128,129,131,132,137,139,140,143,145,146,147,149,150,152,153,154,157,159,160,163,164,165 +0397_00120 53,54,57,66,72,82,89,90,91,96,98,99,104,105,109,112,115,120,123,126,127,131,132,137,139,140,143,145,146,150,152,153,154,155,157,159,160,162,163,164,165 +0397_00122 26,50,53,54,57,66,72,76,82,89,90,91,98,99,104,105,108,109,112,115,116,118,120,123,126,127,128,129,131,132,137,138,139,140,141,143,145,146,147,149,150,152,153,154,155,157,159,160,163,164,165 +0397_00123 53,54,72,89,99,113,125,127,131,139,140,143,144,145,146,150,152,154,157,159,162,163,164,165 +0397_00125 99,154,162,163,164,165 +0397_00129 53,57,62,72,82,89,93,98,105,109,113,120,125,126,127,131,132,137,139,140,143,144,145,146,150,152,153,154,155,157,159,160,162,163,164,165 +0397_00131 50,57,66,72,76,91,93,98,99,104,105,112,116,123,126,127,128,132,136,137,139,140,141,143,145,146,149,150,152,154,157,159,160,163,164,165 +0397_00133 50,57,66,72,76,93,98,99,105,112,116,123,126,127,128,132,136,137,140,141,143,145,146,149,150,152,154,157,159,160,163,164,165 +0397_00137 50,53,54,57,62,66,72,76,82,83,89,90,91,96,98,99,104,105,108,109,112,115,116,118,120,123,126,127,128,129,131,132,136,137,138,139,140,141,143,145,146,147,149,150,152,153,154,155,157,159,160,163,164,165 +0397_00138 91,96,99,104,108,114,123,127,128,129,132,136,139,143,146,147,150,152,154,155,157,159,160,164,165 +0397_00141 19,34,50,53,54,57,66,72,76,82,89,90,91,96,98,99,105,108,109,112,115,116,118,120,123,126,127,128,129,131,132,137,138,139,140,143,145,146,147,149,150,152,153,154,155,157,159,160,163,164,165 +0397_00142 50,53,54,57,62,66,72,76,83,89,90,91,96,98,99,104,105,108,109,112,115,116,118,120,123,126,127,128,129,131,132,137,139,140,141,143,145,146,147,149,150,152,153,154,157,159,160,163,164,165 +0397_00144 53,57,62,72,89,91,93,98,105,113,125,126,127,131,132,137,139,140,143,144,145,146,150,152,154,157,159,160,162,163,164,165 +0397_00146 50,53,54,57,66,72,74,76,82,89,90,91,96,98,99,104,105,108,109,112,115,116,118,120,123,126,127,128,129,131,132,137,138,139,140,141,143,145,146,147,149,150,152,153,155,157,159,160,163,164,165 +0397_00147 28,57,62,72,83,89,90,93,96,105,109,113,120,123,125,126,127,137,138,139,140,141,143,144,145,146,149,150,152,153,154,157,159,160,162,163,164,165 +0397_00151 34,50,53,54,57,66,72,76,82,83,89,90,91,96,98,99,105,108,109,112,115,116,118,120,123,126,127,128,129,131,132,137,138,139,140,143,145,146,147,149,150,152,153,154,155,157,159,160,163,164,165 +0397_00153 26,50,53,54,57,62,66,72,76,89,90,91,96,98,99,104,105,108,112,113,115,116,118,120,123,126,127,128,129,131,132,137,139,140,141,143,145,146,147,149,150,152,154,157,159,160,162,163,164,165 +0397_00155 16,19,22,50,57,66,72,76,82,89,91,96,98,99,105,108,109,112,115,116,118,120,123,127,128,129,131,132,136,137,139,140,141,143,145,146,147,149,150,152,153,154,155,157,159,160,163,164,165 +0397_00156 16,22,57,66,72,74,83,89,96,98,105,108,109,112,113,116,120,123,125,126,127,132,137,140,143,145,146,149,150,152,153,154,155,157,159,160,162,163,164,165 +0397_00161 34,50,53,57,66,76,82,83,89,90,91,96,99,104,105,108,109,112,115,116,118,123,127,128,129,131,132,137,139,140,143,145,146,147,149,150,152,153,154,155,157,159,160,163,164,165 +0397_00165 16,19,22,50,57,66,72,76,82,89,91,96,98,99,104,105,108,109,112,115,116,118,120,123,127,128,129,131,132,136,137,139,140,141,143,145,146,147,149,150,152,153,154,155,157,159,160,163,164,165 +0397_00166 50,53,54,57,62,66,72,76,83,89,90,91,96,98,99,104,105,108,109,112,115,116,118,120,123,126,127,128,129,131,132,137,139,140,141,143,145,146,147,149,150,152,153,154,157,159,160,163,164,165 +0397_00168 57,76,89,93,98,99,116,123,126,127,132,137,143,145,146,152,154,157,159,160,162,163,164,165 +0397_00170 16,22,57,66,72,74,83,89,93,96,98,105,108,109,112,113,116,120,123,125,126,127,132,137,140,141,143,145,146,149,150,152,153,154,155,157,159,160,162,163,164,165 +0397_00179 57,62,89,91,93,98,105,113,125,126,127,131,132,137,139,140,143,144,145,146,152,154,157,159,160,162,163,164,165 +0397_00180 72,89,90,91,93,104,108,113,114,115,116,118,126,127,128,129,131,132,139,140,143,144,146,147,149,150,152,154,155,157,159,160,162,163,164,165 +0397_00182 26,50,57,76,83,89,96,99,105,108,115,116,120,123,127,128,129,132,137,143,144,146,147,149,152,154,157,159,160,162,164,165 +0397_00185 50,57,62,66,72,76,83,89,90,91,93,96,98,99,104,105,108,109,112,115,116,118,120,123,126,127,128,129,131,132,136,137,139,140,141,143,145,146,147,149,150,152,153,154,157,159,160,163,164,165 +0397_00186 26,50,53,54,57,66,72,74,76,82,89,90,91,98,99,104,105,108,109,112,115,116,118,123,126,127,128,129,131,132,137,139,140,141,143,145,146,147,149,150,152,153,154,155,157,159,160,163,164,165 +0397_00188 50,74,76,99,108,115,116,141,147,149,154,155,160,164 +0397_00189 50,54,57,62,66,72,76,83,89,90,91,96,98,99,104,105,108,109,112,115,116,118,120,123,126,127,128,129,131,132,137,139,140,141,143,145,146,147,149,150,152,153,154,157,159,160,163,164,165 +0397_00190 16,19,22,57,62,66,72,74,83,89,96,98,99,105,108,112,115,116,120,123,127,128,132,136,137,140,141,143,145,146,147,149,150,152,154,157,159,160,162,163,164,165 +0397_00191 16,22,50,57,66,72,76,83,89,96,98,99,105,108,112,115,116,120,123,127,128,129,132,137,140,143,144,146,147,149,152,154,157,159,160,162,163,164,165 +0397_00193 72,89,93,99,113,125,126,127,131,132,136,139,140,143,144,145,146,149,150,152,154,155,157,159,160,162,163,164,165 +0397_00194 34,50,57,66,76,82,83,90,91,96,99,105,108,109,112,115,116,118,123,127,128,129,137,138,139,143,145,146,147,149,150,153,154,155,157,159,160,163,164,165 +0397_00196 57,66,83,90,91,96,104,105,108,112,115,116,118,120,123,127,128,129,132,137,139,140,141,143,145,146,147,149,150,152,154,155,157,159,160,162,163,164,165 +0397_00199 26,50,53,54,57,66,72,74,76,82,89,90,91,98,99,104,105,108,109,112,115,116,118,120,123,126,127,128,129,131,132,137,138,139,140,141,143,145,146,147,149,150,152,153,154,155,157,159,160,163,164,165 +0397_00201 50,57,62,66,72,76,83,89,90,91,96,98,99,104,105,108,109,112,115,116,118,120,123,126,127,128,129,131,132,136,137,139,140,141,143,145,146,147,149,150,152,153,154,157,159,160,163,164,165 +0397_00202 34,50,57,76,83,96,99,105,108,115,116,118,123,127,128,129,137,143,147,149,150,152,154,157,159,160,164,165 +0397_00206 99,125,145,152,154,162,163,164,165 +0397_00207 19,34,50,57,76,83,96,99,105,118,123,127,128,129,137,143,147,150,152,154,157,159,164,165 +0397_00208 26,50,57,72,76,83,89,96,99,105,109,115,125,127,136,137,143,144,145,146,149,150,152,153,154,157,159,160,162,163,164,165 +0397_00209 72,89,90,91,93,104,108,113,114,115,116,118,126,127,128,129,131,132,139,140,143,144,146,147,149,150,152,154,155,157,159,160,162,163,164,165 +0397_00210 16,22,50,57,66,74,76,83,89,96,98,99,105,108,109,112,113,115,116,120,123,125,126,127,128,129,132,137,140,141,143,145,146,147,149,150,152,153,154,155,157,159,160,162,163,164,165 +0397_00212 26,50,66,76,96,99,105,108,112,115,116,118,127,128,129,132,136,141,143,145,147,149,150,152,154,159,160,163,164,165 +0397_00213 72,93,99,108,113,114,115,116,118,126,127,128,129,132,139,143,144,146,147,149,150,152,154,155,157,159,160,162,163,164,165 +0397_00215 26,50,53,54,57,66,72,76,83,89,90,91,96,98,99,101,104,105,108,109,112,115,116,118,120,123,126,127,128,129,131,132,137,138,139,140,141,143,145,146,147,149,150,152,153,157,159,160,163,164,165 +0397_00217 26,50,53,54,57,66,72,76,82,83,89,91,96,98,99,101,105,108,109,112,115,116,118,120,123,126,127,128,129,131,132,137,138,139,140,141,143,145,146,147,149,150,152,153,155,157,159,160,163,164,165 +0397_00219 26,50,57,66,72,74,76,83,89,96,99,105,108,109,112,115,116,118,127,136,137,141,143,144,145,146,147,149,150,152,153,154,157,159,160,162,163,164,165 +0397_00222 26,50,53,66,74,76,82,89,90,91,99,104,105,108,109,112,115,116,118,123,127,128,129,131,132,139,140,141,143,145,146,147,149,150,152,153,154,155,157,159,160,163,164,165 +0397_00223 26,50,53,66,74,76,89,90,91,99,104,105,108,112,115,116,118,123,127,128,129,131,132,139,140,141,143,145,146,147,149,150,152,154,157,159,160,163,164,165 +0397_00224 26,50,76,96,99,105,108,115,116,118,123,128,129,139,141,147,149,154,157,159,160,163,164,165 +0397_00226 72,89,90,91,93,104,108,113,114,115,116,118,126,127,128,129,131,132,139,140,143,144,146,147,149,150,152,154,155,157,159,160,162,163,164,165 +0397_00228 26,50,66,74,76,90,91,99,104,105,108,112,115,116,118,123,127,128,129,131,132,136,139,140,141,143,145,146,147,149,150,152,154,157,159,160,163,164,165 +0397_00229 26,50,53,54,57,66,72,76,82,83,89,90,91,96,98,99,101,105,108,109,112,115,116,118,120,123,126,127,128,129,131,132,137,138,139,140,141,143,145,146,147,149,150,152,153,155,157,159,160,163,164,165 +0397_00231 26,50,53,57,66,76,83,89,91,96,98,99,101,104,105,108,109,112,115,116,118,120,123,127,128,129,131,132,137,139,140,141,143,145,146,147,149,150,152,153,157,159,160,163,164,165 +0397_00233 50,57,72,74,76,83,89,96,98,99,105,108,109,113,115,116,120,123,125,126,127,128,129,137,140,141,143,145,146,147,149,152,153,154,155,157,159,160,162,163,164,165 +0397_00235 50,57,74,76,83,89,96,98,99,105,108,109,113,115,116,120,123,125,126,127,128,129,137,140,141,143,145,146,147,149,152,153,154,155,157,159,160,162,163,164,165 +0397_00238 34,50,66,74,76,90,91,96,99,104,105,108,112,115,116,118,123,127,128,129,131,132,139,141,143,145,146,147,149,150,152,154,157,159,160,163,164,165 +0397_00239 26,50,66,74,76,90,91,99,104,105,108,112,115,116,118,123,127,128,129,131,132,139,141,143,145,146,147,149,150,152,154,157,159,160,163,164,165 +0397_00240 26,50,66,74,76,90,91,99,104,105,108,112,115,116,118,123,127,128,129,131,132,139,141,143,145,146,147,149,150,152,154,157,159,160,163,164,165 +0397_00241 50,57,66,74,76,89,91,98,99,105,108,112,113,114,115,116,118,127,129,137,139,141,143,144,145,147,149,152,155,157,159,160,162,163,164,165 +0397_00242 54,72,90,91,99,113,118,127,128,129,131,139,143,144,147,150,152,155,157,159,160,162,163,164,165 +0397_00243 26,50,66,74,76,82,90,91,99,104,105,108,109,112,115,116,118,127,128,129,131,132,139,141,143,145,147,149,150,152,153,155,157,159,160,163,164,165 +0397_00244 26,50,66,74,76,90,96,99,104,105,108,112,115,116,118,127,128,129,132,139,141,143,145,147,149,150,152,155,157,160,163,164,165 +0397_00245 54,72,90,91,99,113,114,115,118,127,128,129,131,139,143,144,147,150,152,155,157,159,160,162,163,164,165 +0397_00246 26,50,57,66,76,83,90,96,98,99,101,104,105,108,109,112,115,116,118,120,123,127,128,129,132,137,139,141,143,145,146,147,149,152,153,157,159,160,163,164,165 +0397_00247 26,50,57,66,76,83,90,96,98,99,101,104,105,108,109,112,115,116,118,120,123,127,128,129,132,137,139,141,143,145,146,147,149,152,153,157,159,160,163,164,165 +0397_00248 57,66,83,90,91,96,98,101,104,105,108,109,112,115,116,118,120,123,127,128,129,132,137,139,141,143,145,146,147,149,152,153,157,159,160,163,164,165 +0397_00249 57,66,83,90,91,96,98,101,104,105,108,109,112,115,116,118,120,123,127,128,129,132,137,139,141,143,145,146,147,149,152,153,157,159,160,163,164,165 +0397_00251 53,89,91,99,108,113,114,115,116,118,123,127,128,129,131,139,143,144,146,147,150,152,154,155,157,159,160,162,163,164,165 +0397_00252 50,66,74,76,89,90,99,101,105,108,112,115,116,127,128,129,136,139,140,141,143,145,146,147,149,150,152,154,155,157,159,160,163,164,165 +0397_00253 53,89,91,99,108,113,114,115,116,118,123,127,128,129,131,139,143,144,146,147,150,152,154,155,157,159,160,162,163,164,165 +0397_00254 26,50,66,74,76,90,91,99,104,105,108,112,115,116,118,127,128,129,132,139,141,143,145,147,149,150,152,157,160,163,164,165 +0397_00255 34,50,66,74,76,90,91,96,99,104,105,108,112,115,116,118,127,128,129,132,139,141,143,145,147,149,150,152,157,160,163,164,165 diff --git a/processed_data/0397/0397_fingerprints_pubchem_canonical_success.tsv b/processed_data/0397/0397_fingerprints_pubchem_canonical_success.tsv new file mode 100644 index 000000000..adaa0c319 --- /dev/null +++ b/processed_data/0397/0397_fingerprints_pubchem_canonical_success.tsv @@ -0,0 +1,256 @@ +id bits.on +0397_00001 10,11,19,20,21,179,180,256,284,285,287,309,333,334,342,345,353,356,357,371,372,381,382,383,385,407,417,421,431,435,441,442,444,447,453,471,491,494,499,517,521,525,536,542,543,545,549,553,554,557,565,568,571,574,575,579,580,583,585,591,596,598,600,604,607,609,618,619,620,624,632,635,638,641,642,652,656,661,664,665,668,669,672,673,678,679,680,681,682,685,687,689,690,691,693,694,699,700,702,705,706,709,710,711,715,736,762,778,799,825 +0397_00002 10,11,12,19,20,21,22,179,180,182,186,189,193,256,257,258,284,285,287,309,333,334,340,342,345,347,348,353,356,357,367,368,371,372,381,382,383,385,386,406,407,410,417,421,431,433,435,441,442,444,447,453,471,477,491,494,499,517,521,525,536,542,543,545,549,553,554,557,564,565,566,568,571,572,574,575,576,579,580,582,583,585,590,591,595,596,598,600,604,605,607,609,611,615,618,619,620,621,623,624,626,627,631,632,633,635,638,640,641,642,643,652,654,656,661,662,663,664,665,667,668,669,672,673,678,679,680,681,682,685,687,689,690,691,693,694,695,697,699,700,701,702,705,706,707,709,710,711,715,720,736,741,757,762,778,783,799,804,820,825 +0397_00003 10,11,12,19,20,21,179,180,185,186,187,193,256,258,284,285,287,309,333,334,340,342,345,347,353,356,357,367,371,372,382,383,385,406,407,417,431,435,442,447,471,477,491,499,521,525,542,543,545,549,553,557,565,566,568,571,572,574,575,576,579,583,585,590,591,595,596,600,604,605,607,609,615,618,619,620,621,627,632,633,635,638,640,641,642,652,654,656,661,663,664,665,667,668,669,678,679,680,681,682,689,690,691,697,698,699,700,701,702,709,710,711,715,736,741,757,762,778,799,804,820,825 +0397_00004 10,11,12,13,19,20,21,22,144,147,179,180,186,187,256,258,284,285,287,309,333,334,338,340,342,345,347,348,353,356,357,367,368,371,372,381,382,383,385,406,407,417,421,431,435,441,442,444,447,453,471,491,494,499,521,525,536,542,543,545,549,553,554,557,564,565,568,571,572,574,575,576,579,580,583,585,591,595,596,598,600,604,605,607,609,615,618,619,620,624,632,635,638,640,641,642,652,654,656,661,662,663,664,665,667,668,669,672,673,678,679,680,681,682,685,687,689,690,691,693,694,699,700,701,702,705,706,709,710,711,715,736,741,762,778,799,804,825 +0397_00005 10,11,19,20,179,180,256,284,285,287,309,333,334,342,345,353,356,357,371,372,381,382,383,385,407,417,421,431,435,441,442,444,447,453,471,491,494,499,517,521,525,536,542,543,549,553,554,557,565,571,574,575,579,580,583,585,591,596,598,600,604,607,609,618,619,620,624,635,638,641,642,652,656,661,665,668,669,672,673,678,679,680,681,685,689,690,691,693,694,699,702,705,706,709,710,711,715,778 +0397_00006 10,11,12,13,19,20,21,22,179,180,186,187,256,284,285,287,309,333,334,338,340,342,345,347,353,356,357,367,371,372,381,382,383,385,406,407,417,421,431,435,441,442,444,447,453,463,471,491,499,517,521,525,536,538,542,543,545,549,553,554,557,565,568,571,572,574,575,579,580,583,585,591,595,596,600,604,607,609,615,618,619,620,632,635,638,640,641,642,652,656,661,663,664,665,667,668,669,672,673,678,679,680,681,682,685,687,689,690,691,693,694,699,700,701,702,705,706,709,710,711,715,736,762,778,783,799,804,825 +0397_00007 10,11,12,19,20,21,179,180,185,186,187,193,256,258,284,285,287,309,333,334,340,342,345,347,353,356,357,367,371,372,382,383,385,406,407,417,431,435,442,447,471,477,491,499,517,521,525,542,543,545,549,553,557,565,566,568,571,572,574,575,576,579,583,585,590,591,595,596,600,604,605,607,609,615,618,619,620,621,627,632,633,635,638,640,641,642,652,654,656,661,663,664,665,667,668,669,678,679,680,681,682,689,690,691,697,698,699,700,701,702,709,710,711,715,736,741,757,762,778,799,804,820,825 +0397_00008 10,11,12,19,20,21,179,180,185,186,187,193,256,258,284,285,287,309,333,334,340,342,345,347,353,356,357,367,371,372,382,383,385,406,407,417,431,435,442,447,471,477,491,499,517,521,525,542,543,545,549,553,557,565,566,568,571,572,574,575,576,579,583,585,590,591,595,596,600,604,605,607,609,615,618,619,620,621,627,632,633,635,638,640,641,642,652,654,656,661,663,664,665,667,668,669,678,679,680,681,682,689,690,691,697,698,699,700,701,702,709,710,711,715,736,741,757,762,778,799,804,820,825 +0397_00009 10,11,12,19,20,21,179,180,256,284,285,287,309,333,334,345,353,356,357,371,372,381,385,407,417,421,431,435,441,442,444,447,453,471,491,494,517,521,525,536,549,553,554,557,565,571,574,575,579,580,583,585,596,598,600,604,609,618,619,620,624,635,638,641,642,656,661,665,668,669,672,673,678,679,680,681,682,685,687,688,689,690,693,697,699,705,709,710,711,713,756,819 +0397_00010 10,11,12,19,20,21,179,180,256,284,285,287,309,333,334,342,345,353,356,357,371,372,381,382,383,385,407,417,421,431,435,441,442,444,447,453,471,491,499,517,521,525,542,543,545,549,553,554,557,565,568,571,574,575,579,583,585,591,596,600,604,607,609,618,619,620,632,635,638,641,642,652,656,661,664,665,668,669,672,673,678,679,680,681,689,690,700,709,710,711,715,736,762,778,799,825 +0397_00011 10,11,12,13,19,20,21,22,179,182,185,186,189,193,284,285,287,309,333,334,336,338,340,342,345,347,348,353,367,368,381,406,407,417,421,431,435,441,442,444,447,453,477,491,499,517,536,554,557,564,568,572,574,580,582,583,595,600,611,615,618,638,640,641,642,643,662,663,664,667,668,673,680,681,682,685,690,691,694,701,702,709,710,711,713 +0397_00012 10,11,12,13,19,20,21,22,179,180,185,186,187,192,193,194,200,201,207,256,258,260,262,284,285,287,309,333,334,336,340,342,345,347,353,356,357,367,371,372,382,383,385,406,407,417,431,435,442,447,471,477,491,499,517,521,525,542,543,545,549,553,557,565,566,568,571,572,574,575,576,579,583,585,590,591,595,596,600,604,605,607,609,615,618,619,620,621,627,632,633,635,638,640,641,642,652,654,656,661,663,664,665,667,668,669,678,679,680,681,682,689,690,691,697,698,699,700,701,702,709,710,711,713,715,735,736,741,757,762,778,798,799,804,820,825 +0397_00013 10,11,12,19,20,21,179,180,256,284,285,287,309,333,334,342,345,353,356,357,367,371,372,375,381,382,383,385,406,407,417,421,431,435,441,442,444,447,453,471,477,491,494,499,517,521,525,536,542,543,545,549,553,554,557,565,566,568,571,574,575,579,580,583,585,590,591,595,596,598,600,604,605,607,609,618,619,620,624,627,631,632,635,638,641,642,652,656,661,663,664,665,667,668,669,672,673,678,679,680,681,682,685,687,689,690,691,693,694,699,700,702,705,706,709,710,711,715,736,762,778,799,825 +0397_00014 10,11,12,13,19,20,21,22,179,180,182,186,189,193,256,257,258,284,285,287,309,333,334,340,342,345,347,348,353,356,357,367,368,371,372,375,381,382,383,385,386,406,407,410,417,421,431,433,435,441,442,444,447,453,463,471,477,491,494,499,517,521,525,536,538,542,543,545,549,553,554,557,564,565,566,568,571,572,574,575,576,579,580,582,583,585,590,591,595,596,598,600,604,605,606,607,609,611,615,618,619,620,621,623,624,626,627,631,632,633,635,638,640,641,642,643,652,654,656,661,662,663,664,665,667,668,669,672,673,678,679,680,681,682,685,687,689,690,691,693,694,695,697,699,700,701,702,705,706,707,709,710,711,715,720,736,741,757,762,778,783,799,804,820,825 +0397_00015 10,11,19,20,179,180,256,284,285,287,309,333,334,342,345,353,356,357,371,372,381,382,383,385,407,417,421,431,435,441,442,444,447,453,471,491,494,499,517,521,525,536,542,543,549,553,554,557,565,571,574,575,579,580,583,585,591,596,598,600,604,607,609,618,619,620,624,635,638,641,642,652,656,661,665,668,669,672,673,678,679,680,681,682,685,687,689,690,693,699,700,705,709,710,711,736,799 +0397_00016 10,11,12,19,20,21,179,180,256,284,285,287,309,333,334,342,345,353,356,357,367,371,372,375,381,382,383,385,406,407,417,421,431,435,441,442,444,447,453,471,477,491,494,499,521,525,536,542,543,545,549,553,554,557,565,566,568,571,574,575,576,579,580,583,585,590,591,595,596,598,600,604,605,607,609,618,619,620,624,627,631,632,635,638,640,641,642,652,654,656,661,663,664,665,667,668,669,672,673,678,679,680,681,682,685,687,689,690,691,693,694,699,700,701,702,705,706,709,710,711,715,736,741,762,778,799,804,825 +0397_00017 10,11,12,19,20,179,180,256,284,285,287,309,333,334,342,345,353,356,357,371,372,381,382,383,385,407,417,421,431,435,441,442,444,447,453,471,491,499,517,521,525,536,542,543,549,553,557,565,571,574,575,579,580,583,585,591,596,598,600,604,607,609,618,619,620,635,638,641,642,652,656,661,665,668,669,678,679,680,681,685,689,690,691,693,694,697,699,700,702,705,706,709,710,711,736,799 +0397_00018 10,11,12,19,20,21,179,180,185,186,187,193,256,258,284,285,287,309,333,334,340,342,345,347,353,356,357,367,371,372,382,383,385,406,407,417,431,435,442,447,471,477,491,499,517,521,525,542,543,545,549,553,557,565,566,568,571,572,574,575,576,579,583,585,590,591,595,596,600,604,605,607,609,615,618,619,620,621,627,632,633,635,638,640,641,642,652,654,656,661,663,664,665,667,668,669,678,679,680,681,682,689,690,691,697,698,699,700,701,702,709,710,711,715,736,741,757,762,778,799,804,820,825 +0397_00019 10,11,12,13,15,16,19,20,21,144,146,147,179,180,256,284,285,286,287,300,333,334,336,338,342,345,346,347,352,353,356,357,366,367,371,372,375,376,381,385,391,392,394,406,417,421,431,435,441,442,444,447,452,453,471,491,517,521,525,529,536,541,549,553,557,561,565,571,574,575,579,580,581,583,585,593,595,596,600,604,605,609,613,614,615,619,620,635,638,639,641,642,644,646,647,648,655,656,657,661,665,667,669,678,679,680,681,683,686,689,690,699,709,710,711 +0397_00020 10,11,12,19,20,21,179,180,256,284,285,287,309,333,334,342,345,353,356,357,367,371,372,375,381,382,383,385,406,407,417,421,431,435,441,442,444,447,453,471,477,491,499,517,521,525,536,542,543,545,549,553,557,565,566,568,571,574,575,579,580,583,585,590,591,595,596,598,600,604,605,607,609,618,619,620,627,631,632,635,638,641,642,652,656,661,663,664,665,667,668,669,678,679,680,681,685,689,690,691,693,694,697,699,700,701,702,705,706,709,710,711,715,736,762,778,799,825 +0397_00021 10,11,12,19,20,21,144,147,151,154,158,161,284,285,287,333,334,335,340,342,345,347,353,367,375,381,406,421,441,444,453,536,580,582,583,615,638,640,643,680,681,682,685,687,688,689,690,693,697,698,699,700,705,709,710,711,712,713,799,819,820 +0397_00022 10,11,12,13,19,20,21,22,179,182,185,186,192,193,284,285,287,309,333,334,336,340,342,345,347,348,353,367,368,381,406,407,417,421,431,435,441,442,444,447,453,477,491,499,517,525,536,554,557,564,565,568,572,574,580,583,595,600,611,615,618,620,638,640,641,642,661,662,663,664,665,667,673,679,680,681,682,685,690,691,694,701,702,709,710 +0397_00023 10,11,12,13,19,20,21,22,144,145,179,182,185,186,284,285,287,309,333,334,336,340,342,345,347,348,353,367,368,375,381,406,407,417,421,431,441,442,444,447,453,477,491,499,536,554,557,564,568,572,574,580,583,595,600,611,615,618,638,640,641,662,663,664,667,673,680,681,682,685,689,690,691,693,694,697,698,699,700,701,702,705,706,709,710,711,713,840,841,861,862 +0397_00024 10,11,12,19,20,21,22,130,133,144,145,179,180,182,186,284,285,287,309,333,334,335,336,338,340,342,345,347,353,367,375,381,406,407,421,441,444,453,463,536,538,568,572,580,582,583,615,618,638,640,643,663,664,680,681,682,685,687,689,690,691,693,694,697,698,699,700,701,702,705,706,709,710,711,712,713,777,778,783,798,799,804,819,820,825,840,841,861,862,867 +0397_00025 10,11,12,13,19,20,21,22,144,145,179,182,185,186,284,285,287,309,333,334,336,340,342,345,347,348,353,367,368,375,381,406,407,417,421,431,433,441,442,444,447,453,477,491,499,536,554,557,564,568,572,574,580,583,595,600,611,615,618,638,640,641,662,663,664,667,673,680,681,682,685,687,688,689,690,691,693,694,697,698,699,700,701,702,705,709,710,711,713,840,861 +0397_00026 10,11,12,13,19,20,21,22,179,182,185,186,189,193,284,285,287,309,333,334,336,340,342,345,347,348,353,367,368,381,406,407,417,421,431,435,441,442,444,447,453,477,491,499,517,536,554,557,564,568,572,574,580,583,595,600,611,615,618,638,640,641,642,662,663,664,667,673,680,681,682,685,690,691,694,701,702,709,710,711,713 +0397_00027 10,11,12,13,19,20,21,22,179,180,186,187,193,194,256,258,284,285,287,309,333,334,338,340,342,345,347,353,356,357,367,371,372,381,382,383,385,406,407,417,421,431,435,441,442,444,447,453,463,471,491,499,517,521,525,536,538,542,543,545,549,553,554,557,565,568,571,572,574,575,579,580,583,585,591,595,596,600,604,606,607,609,615,618,619,620,632,635,638,640,641,642,652,656,661,663,664,665,667,668,669,672,673,678,679,680,681,682,685,687,689,690,691,693,694,699,700,701,702,705,706,709,710,711,715,736,762,778,783,799,804,825 +0397_00028 10,11,12,13,19,20,21,22,144,145,150,151,179,180,182,186,187,193,194,200,284,285,287,309,333,334,335,336,338,340,342,345,347,348,353,367,368,375,381,406,407,417,421,431,435,441,442,444,447,453,491,525,554,557,564,568,572,574,583,595,600,611,615,618,620,638,640,641,661,662,663,664,667,672,679,680,681,682,689,690,691,697,698,699,700,701,702,709,710,711,712,713,777,778,783,798,799,804,819,820,840,841,861,862 +0397_00029 10,11,12,19,20,21,179,180,182,186,256,257,258,284,285,287,309,333,334,342,345,353,356,357,367,371,372,375,381,382,383,385,386,406,407,410,417,421,431,433,435,441,442,444,447,453,463,471,477,491,494,499,517,521,525,536,538,542,543,545,549,553,554,557,565,566,568,571,574,575,576,579,580,582,583,585,590,591,595,596,598,600,604,605,607,609,615,618,619,620,621,623,624,626,627,631,632,633,635,638,640,641,642,643,652,654,656,661,663,664,665,667,668,669,672,673,678,679,680,681,682,685,687,689,690,691,693,694,695,697,699,700,701,702,705,706,707,709,710,711,715,720,736,741,757,762,778,783,799,804,820,825 +0397_00030 10,11,12,13,19,20,21,22,179,180,182,186,187,189,193,196,200,207,256,257,258,260,284,285,287,309,333,334,340,342,345,347,348,353,356,357,367,368,371,372,381,382,383,385,386,406,407,410,417,421,431,433,435,442,444,447,471,477,491,494,499,517,521,525,536,542,543,549,553,554,557,564,565,566,568,571,572,574,575,576,579,580,582,583,585,589,590,591,595,596,598,600,604,605,607,609,611,615,618,619,620,621,624,626,627,633,635,638,640,641,642,643,652,654,656,661,662,663,664,665,667,668,669,672,673,678,679,680,681,682,685,689,690,691,693,694,697,698,699,700,701,702,705,706,709,710,711,715,735,741,757,778,798,804,820 +0397_00031 10,11,12,13,19,20,21,22,179,180,182,186,187,189,193,200,256,257,258,260,284,285,287,309,333,334,340,342,345,347,353,356,357,367,371,372,382,383,385,386,406,407,410,417,421,431,433,435,442,444,447,471,477,491,494,499,517,521,525,536,542,543,545,549,553,554,557,565,566,568,571,572,574,575,576,579,580,582,583,585,589,590,591,595,596,598,600,604,605,607,609,615,618,619,620,621,624,626,627,632,633,635,638,640,641,642,643,652,654,656,661,663,664,665,667,668,669,672,673,678,679,680,681,682,685,687,689,690,691,693,694,697,698,699,700,701,702,705,706,709,710,711,715,735,736,741,757,762,778,798,799,804,820,825 +0397_00032 10,11,12,19,20,179,180,256,284,285,287,309,333,334,342,345,353,356,357,371,372,381,382,383,385,407,417,421,431,435,441,442,444,447,453,471,491,499,517,521,525,542,543,549,553,554,557,565,571,574,575,579,583,585,591,596,600,604,607,609,618,619,620,635,638,641,642,652,656,661,665,668,669,672,673,678,679,680,681,689,690,709,710,711,715,778 +0397_00033 10,11,12,19,20,179,180,256,284,285,287,309,333,334,342,345,347,353,356,357,367,371,372,375,382,383,385,406,407,417,421,431,435,437,442,444,447,449,471,477,491,494,499,517,521,525,536,542,543,545,549,553,554,557,565,566,568,571,574,575,579,580,583,585,590,591,595,596,598,600,604,605,607,609,618,619,620,624,627,631,632,635,638,641,642,652,656,661,663,664,665,667,668,669,672,673,678,679,680,681,685,687,689,690,693,694,700,705,706,709,710,711,715,736,762,778,799,825 +0397_00034 10,11,12,13,19,20,21,22,179,180,182,186,187,189,193,200,256,257,258,260,284,285,287,309,333,334,340,342,345,347,348,353,356,357,367,368,371,372,381,382,383,385,386,406,407,410,417,421,431,433,435,442,444,447,471,477,491,494,499,517,521,525,536,542,543,545,549,553,554,557,564,565,566,568,571,572,574,575,576,579,580,582,583,585,589,590,591,595,596,598,600,604,605,607,609,611,615,618,619,620,621,624,626,627,631,632,633,635,638,640,641,642,643,652,654,656,661,662,663,664,665,667,668,669,672,673,678,679,680,681,682,685,687,689,690,691,693,694,697,698,699,700,701,702,705,706,709,710,711,715,720,736,741,757,762,778,783,799,804,820,825 +0397_00035 10,11,12,13,14,19,20,21,22,23,179,180,182,186,187,189,193,196,200,203,207,256,257,258,260,284,285,287,309,333,334,340,342,345,347,348,353,356,357,367,368,371,372,375,381,382,383,385,386,406,407,410,417,421,431,433,435,442,444,447,463,471,477,491,494,499,517,521,525,536,538,542,543,545,549,553,554,557,564,565,566,568,571,572,574,575,576,579,580,582,583,585,589,590,591,595,596,598,600,604,605,606,607,609,611,615,618,619,620,621,624,626,627,631,633,635,638,640,641,642,643,652,654,656,661,662,663,664,665,667,668,669,672,673,678,679,680,681,682,685,687,689,690,691,693,694,697,698,699,701,702,705,706,709,710,711,715,741,757,778,804,820 +0397_00036 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10,11,12,19,20,21,179,180,256,284,285,287,309,333,334,342,345,347,353,356,357,367,371,372,375,381,382,383,385,406,407,417,421,431,435,441,442,444,447,453,471,491,494,499,521,525,536,542,543,545,549,553,554,557,565,568,571,574,575,576,579,580,583,585,591,595,596,598,600,604,605,607,609,615,618,619,620,624,632,635,638,640,641,642,652,654,656,661,664,665,667,668,669,672,673,678,679,680,681,682,685,687,689,690,691,693,694,699,700,701,702,705,706,709,710,711,715,736,741,762,778,799,804,825 +0397_00040 10,11,12,19,20,21,179,180,182,186,256,257,258,284,285,287,309,333,334,342,345,353,356,357,367,371,372,375,381,382,383,385,386,406,407,410,417,421,431,433,435,441,442,444,447,453,471,477,491,494,499,517,521,525,536,542,543,545,549,553,554,557,565,566,568,571,574,575,576,579,580,582,583,585,590,591,595,596,598,600,604,605,607,609,615,618,619,620,621,623,624,626,627,631,632,633,635,638,640,641,642,643,652,654,656,661,663,664,665,667,668,669,672,673,678,679,680,681,682,685,687,689,690,691,693,694,695,697,699,700,701,702,705,706,707,709,710,711,715,720,736,741,757,762,778,783,799,804,820,825 +0397_00041 10,11,12,19,20,21,179,180,256,284,285,287,309,333,334,342,345,347,353,356,357,367,371,372,375,382,383,385,406,407,417,421,431,435,437,442,444,447,449,471,477,491,494,499,521,525,536,542,543,545,549,553,554,557,565,566,568,571,574,575,576,579,580,583,585,590,591,595,596,598,600,604,605,607,609,618,619,620,624,627,631,632,635,638,640,641,642,652,654,656,661,663,664,665,667,668,669,672,673,678,679,680,681,685,687,689,690,691,693,694,700,701,702,705,706,709,710,711,715,736,741,762,778,799,804,825 +0397_00042 10,11,12,13,19,20,21,22,144,148,179,180,182,185,186,193,256,284,285,287,309,333,334,336,340,342,345,347,348,353,356,357,367,368,371,372,381,382,383,385,406,407,417,421,431,435,441,442,444,447,453,471,477,491,494,499,517,521,525,536,542,543,549,553,554,557,564,565,568,571,572,574,575,579,580,583,585,591,595,596,598,600,604,605,607,609,611,615,618,619,620,624,635,638,640,641,642,652,656,661,662,663,664,665,667,668,669,672,673,678,679,680,681,682,685,689,690,691,693,694,699,701,702,705,706,709,710,711,713,715,778 +0397_00043 10,11,12,19,20,179,180,182,186,256,257,258,284,285,287,309,333,334,342,345,353,356,357,371,372,381,382,383,385,386,406,407,410,417,421,431,433,435,441,442,444,447,453,471,477,491,494,499,517,521,525,536,542,543,549,553,554,557,565,566,571,574,575,576,579,580,582,583,585,590,591,595,596,598,600,604,605,607,609,615,618,619,620,621,623,624,626,627,633,635,638,640,641,642,643,652,654,656,661,665,667,668,669,672,673,678,679,680,681,685,689,690,691,693,694,695,697,699,701,702,705,706,707,709,710,711,715,741,757,778,804,820 +0397_00044 10,11,12,19,20,21,22,179,180,182,186,187,189,193,200,256,257,258,259,260,262,284,285,287,309,333,334,342,345,353,356,357,371,372,381,382,383,385,386,406,407,410,417,421,431,433,435,441,442,444,447,453,463,471,477,491,494,499,521,525,536,538,542,543,545,549,553,554,557,565,566,568,571,574,575,576,579,580,582,583,585,590,591,595,596,598,604,605,607,609,615,618,619,620,621,623,624,626,627,631,632,633,635,638,640,641,642,643,652,654,656,661,663,664,665,667,668,669,672,673,678,679,680,681,682,685,687,688,689,690,691,693,694,695,697,698,699,700,701,702,705,706,707,709,710,711,713,715,736,741,756,757,762,778,799,804,819,820,825 +0397_00045 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10,11,12,13,19,20,21,22,179,180,182,186,187,189,193,196,200,207,256,257,258,260,284,285,287,309,333,334,340,342,345,347,348,353,356,357,367,368,371,372,375,381,382,383,385,386,406,407,410,417,421,431,433,435,442,444,447,471,477,491,494,499,517,521,525,536,542,543,549,553,554,557,564,565,566,568,571,572,574,575,576,579,580,582,583,585,589,590,591,595,596,598,600,604,605,607,609,611,615,618,619,620,621,624,626,627,633,635,638,640,641,642,643,652,654,656,661,662,663,664,665,667,668,669,672,673,678,679,680,681,682,685,687,689,690,691,693,694,697,698,699,700,701,702,705,706,709,710,711,715,735,741,757,778,798,804,820 +0397_00047 10,11,12,19,20,21,179,180,256,284,285,287,309,333,334,342,345,353,356,357,367,371,372,375,381,382,383,385,406,407,417,421,431,435,441,442,444,447,453,471,477,491,499,517,521,525,542,543,545,549,553,554,557,565,566,568,571,574,575,579,583,585,590,591,595,596,600,604,605,607,609,618,619,620,627,631,632,635,638,641,642,652,656,661,663,664,665,667,668,669,672,673,678,679,680,681,689,690,700,709,710,711,715,736,762,778,799,825 +0397_00048 10,11,12,13,19,20,21,22,23,179,180,182,186,187,189,193,196,200,207,256,257,258,260,284,285,287,309,333,334,340,342,345,347,348,353,356,357,367,368,371,372,375,381,382,383,385,386,406,407,410,417,421,431,433,435,442,444,447,463,471,477,491,494,499,517,521,525,536,538,542,543,545,549,553,554,557,564,565,566,568,571,572,574,575,576,579,580,582,583,585,589,590,591,595,596,598,600,604,605,606,607,609,611,615,618,619,620,621,624,626,627,631,632,633,635,638,640,641,642,643,652,654,656,661,662,663,664,665,667,668,669,672,673,678,679,680,681,682,685,687,689,690,691,693,694,697,698,699,700,701,702,705,706,709,710,711,715,736,741,757,762,778,799,804,820,825 +0397_00049 10,11,12,13,19,20,21,22,179,180,182,186,187,189,193,200,256,257,258,260,284,285,287,309,333,334,340,342,345,347,348,353,356,357,367,368,371,372,375,381,382,383,385,386,406,407,410,417,421,431,433,435,442,444,447,463,471,477,491,494,499,521,525,536,538,542,543,545,549,553,554,557,564,565,566,568,571,572,574,575,576,579,580,582,583,585,589,590,591,595,596,598,600,604,605,607,609,611,615,618,619,620,621,624,626,627,631,632,633,635,638,640,641,642,643,652,654,656,661,662,663,664,665,667,668,669,672,673,678,679,680,681,682,685,687,689,690,691,693,694,697,698,699,700,701,702,705,706,709,710,711,715,736,741,757,762,778,799,804,820,825 +0397_00050 10,11,12,13,19,20,21,22,179,180,182,185,186,187,189,193,200,207,256,258,284,285,287,309,333,334,340,342,345,347,348,353,356,357,367,368,371,372,375,381,382,383,385,406,407,417,421,431,433,435,442,444,447,471,477,491,494,499,517,521,525,536,542,543,545,549,553,554,557,564,565,566,568,571,572,574,575,576,579,580,582,583,585,590,591,595,596,598,600,604,605,607,609,611,615,618,619,620,621,624,626,627,632,633,635,638,640,641,642,643,652,654,656,661,662,663,664,665,667,668,669,672,678,679,680,681,682,685,689,690,691,693,694,697,698,699,700,701,702,705,706,709,710,711,715,736,741,757,762,778,799,804,820,825 +0397_00051 10,11,12,19,20,21,179,180,256,284,285,287,309,333,334,342,345,353,356,357,367,371,372,375,381,382,383,385,406,407,417,421,431,435,441,442,444,447,453,471,477,491,499,517,521,525,542,543,545,549,553,554,557,565,566,568,571,574,575,576,579,583,585,590,591,595,596,600,604,605,607,609,618,619,620,627,631,632,635,638,640,641,642,652,654,656,661,663,664,665,667,668,669,672,673,678,679,680,681,689,690,691,700,701,702,709,710,711,715,736,741,762,778,799,804,825 +0397_00052 10,11,12,13,19,20,21,22,179,180,182,186,187,189,193,200,256,257,258,260,284,285,287,309,333,334,340,342,345,347,348,353,356,357,367,368,371,372,381,382,383,385,386,406,407,410,417,421,431,433,435,442,444,447,463,471,477,491,494,499,517,521,525,536,538,542,543,545,549,553,554,557,564,565,566,568,571,572,574,575,576,579,580,582,583,585,589,590,591,595,596,598,600,604,605,606,607,609,611,615,618,619,620,621,624,626,627,631,632,633,635,638,640,641,642,643,652,654,656,661,662,663,664,665,667,668,669,672,673,678,679,680,681,682,685,687,689,690,691,693,694,697,698,699,700,701,702,705,706,709,710,711,715,736,741,757,762,778,799,804,820,825 +0397_00053 10,11,12,13,19,20,21,22,116,119,144,145,179,180,182,185,186,193,256,284,285,287,309,333,334,336,338,340,342,345,347,348,353,356,357,367,368,371,372,381,382,383,385,406,407,417,421,431,435,441,442,444,447,453,471,477,491,494,499,517,521,525,536,542,543,549,553,554,557,564,565,568,571,572,574,575,579,580,583,585,591,595,596,598,600,604,605,607,609,611,615,618,619,620,624,635,638,640,641,642,652,656,661,662,663,664,665,667,668,669,672,673,678,679,680,681,682,685,689,690,691,693,694,699,700,701,702,705,706,709,710,711,713,715,778,840,841,846,861,862,867 +0397_00054 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10,11,12,13,19,20,21,22,179,180,182,186,187,189,193,200,256,257,258,260,284,285,287,309,333,334,340,342,345,347,348,353,356,357,367,368,371,372,381,382,383,385,386,406,407,410,417,421,431,433,435,442,444,447,463,471,477,491,494,499,517,521,525,536,538,542,543,545,549,553,554,557,564,565,566,568,571,572,574,575,576,579,580,582,583,585,589,590,591,595,596,598,600,604,605,607,609,611,615,618,619,620,621,624,626,627,631,632,633,635,638,640,641,642,643,652,654,656,661,662,663,664,665,667,668,669,672,673,678,679,680,681,682,685,687,689,690,691,693,694,697,698,699,700,701,702,705,706,709,710,711,715,736,741,757,762,778,799,804,820,825 +0397_00058 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10,11,12,13,19,20,21,22,116,119,144,145,179,180,182,185,186,193,256,284,285,287,309,333,334,336,338,340,342,345,347,348,353,356,357,367,368,371,372,375,381,382,383,385,406,407,417,421,431,435,441,442,444,447,453,471,477,491,494,499,517,521,525,536,542,543,545,549,553,554,557,564,565,566,568,571,572,574,575,579,580,583,585,590,591,595,596,598,600,604,605,607,609,611,615,618,619,620,624,627,631,632,635,638,640,641,642,652,656,661,662,663,664,665,667,668,669,672,673,678,679,680,681,682,685,687,689,690,691,693,694,699,700,701,702,705,706,709,710,711,713,715,736,762,778,799,825,840,841,846,861,862,867 +0397_00065 10,11,12,13,19,20,21,22,179,180,182,186,187,189,193,200,256,258,284,285,287,309,333,334,340,342,345,347,348,353,356,357,367,368,371,372,375,381,382,383,385,406,407,417,421,431,435,441,442,444,447,453,471,491,499,517,521,525,542,543,545,549,553,554,557,564,565,568,571,572,574,575,579,583,585,591,595,596,600,604,607,609,611,615,618,619,620,632,635,638,640,641,642,652,656,661,662,663,664,665,667,668,669,672,673,678,679,680,681,682,689,690,691,697,699,700,701,702,709,710,711,715,736,762,778,799,825 +0397_00066 10,11,12,19,20,179,180,182,186,256,257,258,284,285,287,333,334,342,345,347,353,356,357,367,371,372,382,383,385,386,406,410,417,421,431,433,435,437,442,444,447,449,471,477,491,494,499,517,521,525,536,542,543,549,553,554,557,565,566,571,574,575,579,580,582,583,585,589,590,595,596,598,600,604,605,607,609,615,619,620,621,624,626,627,633,635,638,641,642,643,652,656,661,665,667,669,672,673,678,679,680,681,685,689,690,693,697,699,705,709,710,711,757,820 +0397_00067 10,11,12,13,19,20,21,144,150,179,180,182,186,256,257,258,284,285,287,309,333,334,338,340,342,345,347,353,356,357,367,371,372,375,382,383,385,386,406,407,410,417,421,431,433,435,442,444,447,463,471,477,491,494,499,521,525,536,538,542,543,549,553,554,557,565,566,568,571,572,574,575,576,579,580,582,583,585,589,590,595,596,598,600,604,605,607,609,615,618,619,620,621,624,626,627,633,635,638,640,641,642,643,652,654,656,661,663,664,665,667,668,669,672,678,679,680,681,682,685,687,689,690,691,693,694,697,698,699,700,701,702,705,706,709,710,711,715,735,741,757,778,798,804,820 +0397_00068 10,11,12,13,19,20,21,22,23,179,180,182,186,187,189,193,196,200,207,256,257,258,260,284,285,287,309,333,334,340,342,345,347,348,353,356,357,367,368,371,372,375,381,382,383,385,386,406,407,410,417,421,431,433,435,442,444,447,463,471,477,491,494,499,517,521,525,536,538,542,543,545,549,553,554,557,564,565,566,568,571,572,574,575,576,579,580,582,583,585,589,590,591,595,596,598,600,604,605,606,607,609,611,615,618,619,620,621,624,626,627,631,632,633,635,638,640,641,642,643,652,654,656,661,662,663,664,665,667,668,669,672,673,678,679,680,681,682,685,687,689,690,691,693,694,697,698,699,700,701,702,705,706,709,710,711,715,736,741,757,762,778,799,804,820,825 +0397_00069 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10,11,12,13,19,20,21,22,179,180,182,186,187,189,193,200,256,257,258,260,284,285,287,309,333,334,340,342,345,347,348,353,356,357,367,368,371,372,381,382,383,385,386,406,407,410,417,421,431,433,435,442,444,447,463,471,477,491,494,499,517,521,525,536,538,542,543,545,549,553,554,557,564,565,566,568,571,572,574,575,576,579,580,582,583,585,589,590,591,595,596,598,600,604,605,606,607,609,611,615,618,619,620,621,624,626,627,631,633,635,638,640,641,642,643,652,654,656,661,662,663,664,665,667,668,669,672,673,678,679,680,681,682,685,687,689,690,691,693,694,697,698,699,701,702,705,706,709,710,711,715,741,757,778,804,820 +0397_00071 10,11,12,19,20,179,180,256,284,285,287,309,333,334,342,345,347,353,356,357,367,371,372,375,382,383,385,406,407,417,421,431,435,437,442,444,447,449,471,477,491,499,517,521,525,542,543,545,549,553,554,557,565,566,568,571,574,575,579,583,585,590,591,595,596,600,604,605,607,609,618,619,620,627,631,632,635,638,641,642,652,656,661,663,664,665,667,668,669,672,673,678,679,680,681,689,690,700,709,710,711,715,736,762,778,799,825 +0397_00072 10,11,12,13,19,20,21,22,179,180,182,186,187,193,256,258,284,285,287,309,333,334,340,342,345,347,348,353,356,357,367,368,371,372,375,381,382,383,385,406,407,417,431,435,442,447,471,477,491,499,517,521,525,542,543,545,549,553,557,564,565,566,568,571,572,574,575,576,579,583,585,590,591,595,596,600,604,605,607,609,611,615,618,619,620,621,627,631,632,633,635,638,640,641,642,652,654,656,661,662,663,664,665,667,668,669,678,679,680,681,682,689,690,691,700,701,702,709,710,711,715,736,741,762,778,799,804,825 +0397_00073 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10,11,12,13,19,20,21,22,144,147,179,180,182,186,187,189,193,200,256,257,258,260,284,285,287,309,333,334,338,340,342,345,347,348,353,356,357,367,368,371,372,381,382,383,385,386,406,407,410,417,421,431,433,435,442,444,447,471,477,491,494,499,517,521,525,536,542,543,549,553,554,557,564,565,566,568,571,572,574,575,576,579,580,582,583,585,589,590,591,595,596,598,600,604,605,607,609,611,615,618,619,620,621,624,626,627,633,635,638,640,641,642,643,652,654,656,661,662,663,664,665,667,668,669,672,673,678,679,680,681,682,685,689,690,691,693,694,697,698,699,701,702,705,706,709,710,711,715,741,757,778,804,820 +0397_00076 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10,11,12,19,20,179,180,182,186,256,257,258,284,285,287,333,334,342,345,353,356,357,367,371,372,375,381,382,383,385,386,406,410,417,421,431,433,435,441,442,444,447,453,471,477,491,494,499,517,521,525,536,542,543,549,553,554,557,565,566,571,574,575,576,579,580,582,583,585,590,595,596,598,600,604,605,607,609,615,619,620,621,623,624,626,627,633,635,638,640,641,642,643,652,654,656,661,665,667,669,672,673,678,679,680,681,685,689,690,691,693,694,695,697,699,701,702,705,706,707,709,710,711,715,741,757,778,804,820 +0397_00111 10,11,12,13,19,20,21,144,147,179,180,186,187,284,285,287,309,333,334,335,336,340,342,345,347,353,367,375,381,406,407,417,421,431,435,441,442,444,447,453,491,525,536,554,557,568,572,574,580,582,583,595,600,615,618,620,638,640,641,642,643,661,663,664,667,668,672,673,679,680,681,687,689,690,697,698,699,700,709,710,711,712,713,778,798,799,819,820 +0397_00112 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10,11,12,13,19,20,21,144,147,179,180,182,186,256,257,258,259,260,284,285,287,309,333,334,338,340,342,345,347,353,356,357,367,371,372,375,381,382,383,385,386,406,407,410,417,421,431,433,435,437,441,442,444,447,449,453,471,477,491,494,499,517,521,525,536,542,543,549,553,554,557,565,566,568,571,572,574,575,576,579,580,582,583,585,589,590,595,596,598,604,605,607,609,615,618,619,620,621,623,624,626,627,633,635,638,640,641,642,643,652,654,656,661,663,664,665,667,669,672,673,678,679,680,681,682,685,687,689,690,691,693,694,695,697,698,699,700,701,702,705,706,707,709,710,711,715,735,741,757,778,798,804,820 +0397_00114 10,11,12,19,20,21,179,180,183,186,187,193,256,258,284,285,287,309,333,334,342,345,353,356,357,371,372,382,383,385,407,417,421,431,433,435,442,444,447,471,491,494,499,517,521,525,536,542,543,549,553,554,557,565,571,574,575,579,580,583,585,591,596,598,600,604,607,609,618,619,620,624,635,638,641,642,652,656,661,665,668,669,672,673,678,679,680,681,685,687,688,689,690,693,694,697,698,699,700,705,706,709,710,711,713,715,736,756,777,778,798,799,819 +0397_00115 10,11,12,19,20,179,180,186,187,256,258,284,285,287,309,333,334,342,345,353,356,357,371,372,382,383,385,407,417,431,435,442,447,471,491,499,517,521,525,542,543,549,553,557,565,571,574,575,576,579,583,585,591,596,600,604,607,609,618,619,620,635,638,640,641,642,652,654,656,661,665,668,669,678,679,680,681,689,690,691,700,702,709,710,711,715,736,741,778,799,804 +0397_00116 10,11,12,19,20,179,180,256,284,285,287,309,333,334,345,353,356,357,371,372,381,385,407,417,421,431,435,441,442,444,447,453,471,491,517,521,525,553,554,557,565,571,574,579,583,585,596,600,604,609,619,620,635,641,661,665,668,669,672,673,678,679,680,689,709,710,711 +0397_00117 10,11,12,13,19,20,21,144,147,179,180,182,186,256,257,258,259,260,284,285,287,309,333,334,338,340,342,345,347,353,356,357,367,371,372,375,381,382,383,385,386,406,407,410,417,421,431,433,435,437,441,442,444,447,449,453,463,471,477,491,494,499,517,521,525,536,538,542,543,545,549,553,554,557,565,566,568,571,572,574,575,576,579,580,582,583,585,589,590,595,596,598,604,605,606,607,609,615,618,619,620,621,623,624,626,627,631,633,635,638,640,641,642,643,652,654,656,661,663,664,665,667,669,672,673,678,679,680,681,682,685,687,689,690,691,693,694,695,697,698,699,700,701,702,705,706,707,709,710,711,715,720,735,736,741,757,762,778,783,798,799,804,820,825 +0397_00118 10,11,12,13,19,20,21,144,145,150,151,179,180,186,187,193,194,284,285,287,309,333,334,335,336,338,340,342,345,347,353,367,375,381,406,407,417,421,431,435,441,442,444,447,453,491,525,554,557,572,574,583,595,600,615,618,620,638,640,641,642,661,667,672,679,680,681,682,689,690,691,697,698,699,700,701,702,709,710,711,712,713,777,778,798,799,819,820,840,841,846,861,862 +0397_00119 10,11,12,19,20,179,180,183,186,256,284,285,287,309,333,334,342,345,353,356,357,371,372,382,383,385,407,417,421,431,433,435,442,444,447,471,491,494,499,517,521,525,536,542,543,549,553,554,557,565,571,574,575,579,580,582,583,585,591,596,598,600,604,607,609,618,619,620,624,626,635,638,641,642,643,652,656,661,665,668,669,672,673,678,679,680,681,685,687,688,689,690,693,697,699,700,705,709,710,711,713,736,756,757,799,819,820 +0397_00120 10,11,12,13,19,20,21,22,144,145,179,180,182,185,186,193,256,284,285,287,309,333,334,336,338,340,342,345,347,348,353,356,357,367,368,371,372,375,381,385,406,407,417,421,431,435,441,442,444,447,453,471,477,491,499,517,521,525,553,554,557,564,565,568,571,572,574,579,583,585,595,596,600,604,609,611,615,618,619,620,635,638,640,641,642,661,662,663,664,665,667,668,669,672,673,678,679,680,681,682,689,690,691,699,701,702,709,710,711,713,840,841,846,861,862,867 +0397_00121 10,11,12,19,20,144,147,179,180,182,186,256,257,258,259,260,284,285,287,333,334,342,345,347,353,356,357,367,371,372,381,382,383,385,386,406,410,417,421,431,433,435,437,441,442,444,447,449,453,471,477,491,494,499,517,521,525,536,542,543,549,553,554,557,565,566,571,574,575,576,579,580,582,583,585,589,590,595,596,598,600,604,605,607,609,615,619,620,621,623,624,626,627,633,635,638,640,641,642,643,652,654,656,661,665,667,669,672,673,678,679,680,681,685,689,690,691,693,694,695,697,698,699,700,701,702,705,706,707,709,710,711,715,735,741,757,778,798,804,820 +0397_00122 10,11,12,13,14,19,20,21,22,23,179,180,182,183,186,187,189,193,194,196,200,201,207,284,285,287,309,333,334,335,336,340,342,345,347,348,353,367,368,375,381,406,407,417,421,431,435,441,442,444,447,453,491,525,536,557,564,568,572,580,583,600,611,615,618,638,640,641,661,662,663,664,679,680,681,682,685,689,690,691,693,697,698,699,700,701,702,705,709,710,711,712,713,777,778,798,799,819,820,825 +0397_00123 10,11,12,19,20,21,179,180,186,187,256,258,284,285,287,309,333,334,342,345,353,356,357,371,372,382,383,385,407,417,421,431,433,435,442,444,447,471,491,494,499,517,521,525,536,542,543,545,549,553,554,557,565,568,571,574,575,576,579,580,582,583,585,591,596,598,600,604,607,609,618,619,620,624,626,632,635,638,640,641,642,643,652,654,656,661,664,665,668,669,672,673,678,679,680,681,685,689,690,691,693,694,697,699,700,702,705,706,709,710,711,715,736,741,757,762,778,799,804,820,825 +0397_00124 10,11,12,19,20,21,144,147,179,180,182,186,256,257,258,259,260,284,285,287,333,334,342,345,347,353,356,357,367,371,372,375,382,383,385,386,406,410,417,421,431,433,435,437,442,444,447,449,463,471,477,491,494,499,517,521,525,536,538,542,543,545,549,553,554,557,565,566,568,571,574,575,576,579,580,582,583,585,589,590,595,596,598,600,604,605,606,607,609,615,619,620,621,624,626,627,631,633,635,638,640,641,642,643,652,654,656,661,663,665,667,669,672,673,678,679,680,681,682,685,687,689,690,691,693,694,695,697,698,699,700,701,702,705,706,707,709,710,711,715,720,735,736,741,757,762,778,783,798,799,804,820,825 +0397_00125 10,11,12,19,179,180,256,284,285,287,333,334,345,347,353,356,357,367,371,372,385,417,421,431,435,437,442,444,447,449,471,491,517,521,525,553,554,557,565,571,579,583,585,596,600,604,609,619,635,641,661,665,669,672,673,678,679,680,689,709,710,711 +0397_00126 10,11,12,19,20,21,179,180,185,186,187,193,256,258,284,285,287,309,333,334,340,342,345,347,353,356,357,367,371,372,382,383,385,406,407,417,421,431,433,435,442,444,447,471,477,491,494,499,517,521,525,536,542,543,549,553,554,557,565,566,571,574,575,576,579,580,582,583,585,590,591,595,596,598,600,604,605,607,609,615,618,619,620,621,624,626,627,633,635,638,640,641,642,643,652,654,656,661,665,667,668,669,672,678,679,680,681,685,689,690,691,693,694,697,698,699,701,702,705,706,709,710,711,715,741,757,778,804,820 +0397_00127 10,11,12,19,20,21,179,180,182,186,187,193,256,257,258,260,284,285,287,309,333,334,342,345,347,353,356,357,367,371,372,382,383,385,386,406,407,410,417,421,431,433,435,437,442,444,447,449,471,477,491,494,499,517,521,525,536,542,543,549,553,554,557,565,566,571,574,575,576,579,580,582,583,585,589,590,591,595,596,598,600,604,605,607,609,615,618,619,620,621,624,626,627,633,635,638,640,641,642,643,652,654,656,661,665,667,668,669,672,673,678,679,680,681,685,689,690,691,693,694,697,698,699,700,701,702,705,706,709,710,711,713,715,741,757,778,804,820 +0397_00128 10,11,12,19,20,21,144,147,179,180,182,186,256,257,258,259,260,284,285,287,333,334,342,345,347,353,356,357,367,371,372,375,382,383,385,386,406,410,417,421,431,433,435,437,442,444,447,449,471,477,491,494,499,517,521,525,536,542,543,549,553,554,557,565,566,571,574,575,576,579,580,582,583,585,589,590,595,596,598,600,604,605,607,609,615,619,620,621,624,626,627,633,635,638,640,641,642,643,652,654,656,661,665,667,669,672,673,678,679,680,681,682,685,687,689,690,691,693,694,695,697,698,699,700,701,702,705,706,707,709,710,711,715,735,741,757,778,798,804,820 +0397_00129 10,11,12,13,19,20,21,22,179,180,185,186,187,192,193,194,200,207,256,258,260,284,285,287,309,333,334,340,342,345,347,353,356,357,367,371,372,375,382,383,385,406,407,417,421,431,433,435,442,444,447,463,471,477,491,494,499,517,521,525,536,538,542,543,545,549,553,554,557,565,566,568,571,572,574,575,576,579,580,582,583,585,590,591,595,596,598,600,604,605,607,609,615,618,619,620,621,624,626,627,631,632,633,635,638,640,641,642,643,652,654,656,661,663,664,665,667,668,669,672,678,679,680,681,682,685,689,690,691,693,694,697,698,699,700,701,702,705,706,709,710,711,715,736,741,757,762,778,799,804,820,825 +0397_00130 10,11,12,19,20,21,179,180,182,186,187,193,256,257,258,260,284,285,287,309,333,334,342,345,353,356,357,371,372,382,383,385,386,406,407,410,417,421,431,433,435,442,444,447,471,477,491,494,499,517,521,525,536,542,543,549,553,554,557,565,566,571,574,575,576,579,580,582,583,585,589,590,591,595,596,598,600,604,605,607,609,615,618,619,620,621,624,626,627,633,635,638,640,641,642,643,652,654,656,661,665,667,668,669,672,673,678,679,680,681,685,689,690,691,693,694,697,698,699,701,702,705,706,709,710,711,715,741,757,778,804,820 +0397_00131 10,11,12,13,19,20,21,179,180,182,183,186,190,193,200,284,285,287,309,333,334,335,336,340,342,345,347,348,353,367,368,375,381,406,407,417,421,431,433,435,442,444,447,463,477,491,499,525,536,538,554,557,564,572,580,583,606,615,618,638,641,661,662,672,673,679,680,681,685,687,688,689,690,691,693,694,697,698,699,700,701,702,705,706,709,710,711,712,713,777,778,798,799,819,820 +0397_00132 10,11,12,19,20,21,144,147,179,180,182,186,187,193,256,257,258,259,260,262,284,285,287,309,333,334,342,345,353,356,357,371,372,381,382,383,385,386,406,407,410,417,421,431,433,435,441,442,444,447,453,471,477,491,494,499,517,521,525,536,542,543,549,553,554,557,565,566,571,574,575,576,579,580,582,583,585,589,590,591,595,596,598,600,604,605,607,609,615,618,619,620,621,623,624,626,627,633,635,638,640,641,642,643,652,654,656,661,665,667,668,669,672,673,678,679,680,681,682,685,687,688,689,690,691,693,694,695,697,698,699,700,701,702,705,706,707,709,710,711,713,715,741,757,778,804,820 +0397_00133 10,11,12,13,19,20,21,179,180,182,183,186,190,193,200,284,285,287,333,334,335,336,340,342,345,347,353,367,375,381,406,417,421,431,433,435,441,442,444,447,453,463,477,491,499,525,536,538,554,557,580,583,606,615,638,641,661,672,673,679,680,681,685,687,688,689,690,691,693,694,697,698,699,700,701,702,705,706,709,710,711,712,713,777,778,798,799,819,820 +0397_00134 10,11,12,19,20,21,179,180,186,187,256,258,284,285,287,309,333,334,342,345,353,356,357,371,372,382,383,385,407,417,421,431,433,435,442,444,447,471,491,494,499,517,521,525,536,542,543,549,553,554,557,565,571,574,575,576,579,580,582,583,585,591,596,598,600,604,607,609,618,619,620,624,626,635,638,640,641,642,643,652,654,656,661,665,668,669,672,678,679,680,681,685,689,690,691,693,694,697,698,699,702,705,706,709,710,711,715,741,757,778,804,820 +0397_00135 10,11,12,19,20,21,179,180,182,186,187,193,256,257,258,260,284,285,287,309,333,334,342,345,353,356,357,371,372,382,383,385,386,406,407,410,417,421,431,433,435,442,444,447,463,471,477,491,494,499,517,521,525,536,538,542,543,545,549,553,554,557,565,566,568,571,574,575,576,579,580,582,583,585,589,590,591,595,596,598,600,604,605,607,609,615,618,619,620,621,624,626,627,631,632,633,635,638,640,641,642,643,652,654,656,661,663,664,665,667,668,669,672,673,678,679,680,681,682,685,687,689,690,691,693,694,697,698,699,701,702,705,706,709,710,711,715,741,757,778,804,820 +0397_00136 10,11,12,19,20,21,144,147,179,180,182,186,256,257,258,259,260,284,285,287,333,334,342,345,347,353,356,357,367,371,372,375,381,382,383,385,386,406,410,417,421,431,433,435,437,441,442,444,447,449,453,463,471,477,491,494,499,517,521,525,536,538,542,543,545,549,553,554,557,565,566,568,571,574,575,576,579,580,582,583,585,589,590,595,596,598,600,604,605,606,607,609,615,619,620,621,623,624,626,627,631,633,635,638,640,641,642,643,652,654,656,661,663,665,667,669,672,673,678,679,680,681,685,689,690,691,693,694,695,697,698,699,700,701,702,705,706,707,709,710,711,715,735,736,741,757,762,778,798,799,804,820,825 +0397_00137 10,11,12,13,14,19,20,21,22,23,144,145,150,151,179,180,182,186,187,189,193,194,196,200,203,207,284,285,287,309,333,334,335,336,338,340,342,345,347,348,353,367,368,375,381,406,407,417,421,431,435,441,442,444,447,453,491,525,554,557,564,568,572,574,583,595,600,611,615,618,620,638,640,641,661,662,663,664,667,672,679,680,681,682,689,690,691,697,698,699,700,701,702,709,710,711,712,713,777,778,798,799,804,819,820,840,841,861,862 +0397_00138 10,11,12,19,20,144,145,284,285,287,309,333,334,336,342,345,353,375,381,407,417,421,433,435,441,442,444,447,453,491,517,525,536,557,580,583,600,618,638,641,661,679,680,681,685,689,690,693,694,695,697,699,705,707,709,710,711,713,861 +0397_00139 10,11,12,13,19,20,21,179,180,182,186,187,193,256,257,258,260,284,285,287,309,333,334,342,345,353,356,357,367,371,372,375,382,383,385,386,406,407,410,417,421,431,433,435,442,444,447,471,477,491,494,499,517,521,525,536,542,543,545,549,553,554,557,565,566,568,571,574,575,576,579,580,582,583,585,589,590,591,595,596,598,600,604,605,607,609,615,618,619,620,621,624,626,627,631,632,633,635,638,640,641,642,643,652,654,656,661,663,664,665,667,668,669,672,673,678,679,680,681,682,685,687,689,690,691,693,694,697,698,699,700,701,702,705,706,709,710,711,715,736,741,757,762,778,799,804,820,825 +0397_00140 10,11,12,13,19,20,21,179,180,182,186,187,193,256,257,258,260,284,285,287,309,333,334,342,345,353,356,357,367,371,372,375,382,383,385,386,406,407,410,417,421,431,433,435,442,444,447,471,477,491,494,499,517,521,525,536,542,543,545,549,553,554,557,565,566,568,571,574,575,576,579,580,582,583,585,589,590,591,595,596,598,600,604,605,607,609,615,618,619,620,621,624,626,627,631,632,633,635,638,640,641,642,643,652,654,656,661,663,664,665,667,668,669,672,673,678,679,680,681,682,685,687,689,690,691,693,694,697,698,699,700,701,702,705,706,709,710,711,715,736,741,757,762,778,799,804,820,825 +0397_00141 10,11,12,13,14,19,20,21,22,23,144,145,179,180,182,186,187,189,193,194,196,200,207,284,285,287,309,333,334,335,336,338,340,342,345,347,348,353,367,368,375,381,406,407,417,421,431,441,442,444,447,453,491,536,557,564,568,572,574,580,583,595,600,611,615,618,638,640,641,662,663,664,667,680,681,682,685,689,690,691,693,697,698,699,700,701,702,705,709,710,711,712,713,777,778,798,799,819,840,841 +0397_00142 10,11,12,13,14,19,20,21,22,144,145,150,151,179,180,182,186,187,189,193,194,196,200,207,284,285,287,309,333,334,335,336,338,340,342,345,347,348,353,367,368,375,381,406,407,417,421,431,435,441,442,444,447,453,491,525,554,557,564,568,572,574,583,595,600,611,615,618,620,638,640,641,661,662,663,664,667,672,679,680,681,682,689,690,691,697,698,699,700,701,702,709,710,711,712,713,777,778,798,799,804,819,820,840,841,861,862 +0397_00143 10,11,12,13,19,20,21,179,180,182,186,187,193,256,257,258,260,284,285,287,309,333,334,342,345,353,356,357,367,371,372,375,382,383,385,386,406,407,410,417,421,431,433,435,442,444,447,463,471,477,491,494,499,517,521,525,536,538,542,543,545,549,553,554,557,565,566,568,571,574,575,576,579,580,582,583,585,589,590,591,595,596,598,600,604,605,607,609,615,618,619,620,621,624,626,627,631,632,633,635,638,640,641,642,643,652,654,656,661,663,664,665,667,668,669,672,673,678,679,680,681,682,685,687,689,690,691,693,694,697,698,699,700,701,702,705,706,709,710,711,715,736,741,757,762,778,799,804,820,825 +0397_00144 10,11,12,13,19,20,21,179,180,185,186,187,193,256,258,284,285,287,309,333,334,340,342,345,347,353,356,357,367,371,372,375,382,383,385,406,407,417,421,431,433,435,442,444,447,471,477,491,494,499,517,521,525,536,542,543,545,549,553,554,557,565,566,568,571,574,575,576,579,580,582,583,585,590,591,595,596,598,600,604,605,607,609,615,618,619,620,621,624,626,627,631,632,633,635,638,640,641,642,643,652,654,656,661,663,664,665,667,668,669,672,678,679,680,681,682,685,689,690,691,693,694,697,698,699,700,701,702,705,706,709,710,711,715,736,741,757,762,778,799,804,820,825 +0397_00145 10,11,12,19,20,21,179,180,185,186,256,284,285,287,309,333,334,338,342,345,353,356,357,375,381,382,383,385,406,407,417,421,431,441,442,444,453,463,471,477,491,499,521,525,536,538,542,549,553,557,565,566,568,571,574,575,579,580,583,585,590,591,595,596,604,605,606,607,609,615,618,619,620,621,627,633,635,638,641,642,652,656,661,663,664,665,667,668,669,678,679,680,681,682,685,689,690,693,697,698,699,700,705,709,710,711,713,714,720,735,736,756,757,777,783,798,799,819,820 +0397_00146 10,11,12,13,14,19,20,21,22,144,145,179,180,182,186,187,189,193,194,200,207,284,285,287,309,333,334,335,336,338,340,342,345,347,348,353,367,368,375,381,406,407,417,431,435,442,447,491,525,557,564,568,572,583,600,611,615,618,638,640,641,661,662,663,664,679,680,681,682,689,690,691,697,698,699,700,701,702,709,710,711,712,713,777,778,798,799,819,820,840,861 +0397_00147 10,11,12,13,19,20,21,22,144,147,150,151,179,180,183,186,187,193,256,258,284,285,287,309,333,334,336,340,342,345,347,353,356,357,367,368,371,372,375,381,382,383,385,406,407,417,421,431,435,441,442,444,447,453,471,477,491,499,521,525,536,542,543,545,549,553,557,564,565,566,568,571,572,574,575,576,579,580,583,585,590,595,596,600,604,605,607,609,611,615,618,619,620,627,631,635,638,640,641,642,652,654,656,661,662,663,665,667,668,669,678,679,680,681,682,685,687,689,690,691,693,697,698,699,700,701,702,705,709,710,711,713,715,736,741,756,762,777,778,798,799,804,819,820,825 +0397_00148 10,11,12,19,20,21,144,147,179,180,182,186,256,257,258,259,260,284,285,287,333,334,342,345,347,353,356,357,367,371,372,375,381,382,383,385,386,406,410,417,421,431,433,435,437,441,442,444,447,449,453,471,477,491,494,499,517,521,525,536,542,543,549,553,554,557,565,566,571,574,575,576,579,580,582,583,585,589,590,595,596,598,604,605,607,609,615,619,620,621,623,624,626,627,633,635,638,640,641,642,643,652,654,656,661,665,667,669,672,673,678,679,680,681,682,685,687,689,690,691,693,694,695,697,698,699,700,701,702,705,706,707,709,710,711,715,735,741,757,778,798,804,820 +0397_00149 10,11,12,19,20,21,179,180,183,186,187,193,256,258,284,285,287,309,333,334,342,345,347,353,356,357,367,371,372,382,383,385,407,417,421,431,433,435,442,444,447,471,491,494,499,517,521,525,536,542,543,549,553,554,557,565,571,572,574,575,576,579,580,582,583,585,591,596,598,600,604,607,609,618,619,620,624,626,635,638,640,641,642,643,652,654,656,661,665,668,669,672,673,678,679,680,681,685,687,688,689,690,691,693,694,697,698,699,700,702,705,706,709,710,711,713,714,715,735,736,741,756,757,777,778,798,799,804,819,820 +0397_00150 10,11,12,19,20,21,144,147,179,180,182,186,256,257,258,259,260,284,285,287,333,334,342,345,347,353,356,357,367,371,372,375,381,382,383,385,386,406,410,417,421,431,433,435,437,441,442,444,447,449,453,463,471,477,491,494,499,517,521,525,536,538,542,543,545,549,553,554,557,565,566,568,571,574,575,576,579,580,582,583,585,589,590,595,596,598,604,605,606,607,609,615,619,620,621,623,624,626,627,631,633,635,638,640,641,642,643,652,654,656,661,663,665,667,669,672,673,678,679,680,681,682,685,687,689,690,691,693,694,695,697,698,699,700,701,702,705,706,707,709,710,711,715,720,735,736,741,757,762,778,783,798,799,804,820,825 +0397_00151 10,11,12,13,19,20,21,22,144,150,179,180,182,186,187,193,284,285,287,309,333,334,335,336,340,342,345,347,348,353,367,368,375,381,406,407,417,421,431,435,441,442,444,447,453,491,525,536,554,557,564,568,572,574,580,583,595,600,611,615,618,620,638,640,641,661,662,663,664,667,672,673,679,680,681,682,685,689,690,691,693,697,698,699,700,701,702,705,709,710,711,712,713,798,819 +0397_00152 10,11,12,19,179,180,186,187,256,258,284,285,287,309,333,334,342,345,353,356,357,371,372,382,383,385,386,407,417,431,435,442,447,471,491,499,517,521,525,542,543,549,553,557,565,571,574,575,579,583,585,591,596,600,604,607,609,618,619,620,635,638,641,642,652,656,661,665,668,669,678,679,680,681,689,690,697,699,700,709,710,711,713,736,756,757,799,819,820 +0397_00153 10,11,12,13,19,20,21,22,144,145,179,180,182,183,186,187,189,193,200,207,256,257,284,285,287,309,333,334,335,336,338,340,342,345,347,348,353,356,357,367,368,371,372,375,381,382,385,406,407,410,417,421,431,435,437,441,442,444,447,449,453,471,477,491,494,499,517,521,525,536,542,543,549,553,554,557,564,565,566,568,571,572,574,575,579,580,583,585,590,595,596,598,600,604,605,607,609,611,615,618,619,620,621,623,624,627,633,635,638,640,641,642,652,656,661,662,663,664,665,667,669,672,673,678,679,680,681,682,685,689,690,691,693,694,695,697,698,699,700,701,702,705,706,709,710,711,712,713,777,798,799,819,820,840,841,861,862 +0397_00154 10,11,12,13,19,20,21,179,180,182,186,187,193,256,257,258,260,284,285,287,309,333,334,342,345,347,353,356,357,367,371,372,375,382,383,385,386,406,407,410,417,421,431,433,435,437,442,444,447,449,471,477,491,494,499,517,521,525,536,542,543,549,553,554,557,565,566,571,574,575,576,579,580,582,583,585,589,590,591,595,596,598,600,604,605,607,609,615,618,619,620,621,624,626,627,633,635,638,640,641,642,643,652,654,656,661,665,667,668,669,672,673,678,679,680,681,685,689,690,691,693,694,697,698,699,700,701,702,705,706,709,710,711,713,715,741,757,778,804,820 +0397_00155 10,11,12,13,19,20,21,116,119,144,145,179,180,183,185,186,187,193,200,284,285,287,309,333,334,335,336,338,340,342,345,347,353,367,375,381,406,407,417,421,431,433,435,441,442,444,447,453,491,517,525,536,554,557,568,572,574,580,582,583,595,600,615,618,620,638,640,641,642,643,661,663,664,667,668,672,673,679,680,681,685,687,689,690,693,697,698,699,700,705,709,710,711,712,713,777,778,798,799,819,820,840,861 +0397_00156 10,11,12,13,19,20,21,116,119,144,147,179,180,182,186,256,257,258,259,260,284,285,287,333,334,338,340,342,345,347,353,356,357,367,371,372,375,381,382,383,385,386,406,410,417,421,431,433,435,437,441,442,444,447,449,453,463,471,477,491,494,499,517,521,525,536,538,542,543,545,549,553,554,557,565,566,568,571,574,575,576,579,580,582,583,585,589,590,595,596,598,600,604,605,606,607,609,615,619,620,621,623,624,626,627,631,633,635,638,640,641,642,643,652,654,656,661,663,665,667,669,672,673,678,679,680,681,685,689,690,691,693,694,695,697,698,699,700,701,702,705,706,707,709,710,711,715,735,736,741,757,762,778,798,799,804,820,825 +0397_00157 10,11,12,19,20,21,179,180,183,186,187,193,256,258,284,285,287,309,333,334,342,345,353,356,357,371,372,382,383,385,407,417,421,431,433,435,442,444,447,471,491,494,499,517,521,525,536,542,543,545,549,553,554,557,565,568,571,574,575,579,580,582,583,585,591,596,598,600,604,607,609,618,619,620,624,626,632,635,638,641,642,643,652,656,661,664,665,668,669,672,673,678,679,680,681,685,687,688,689,690,693,694,697,698,699,700,705,706,709,710,711,713,715,736,756,757,762,777,778,798,799,819,820,825 +0397_00158 10,11,12,13,19,20,21,179,180,182,186,187,193,256,257,258,260,284,285,287,309,333,334,342,345,353,356,357,367,371,372,375,382,383,385,386,406,407,410,417,421,431,433,435,442,444,447,463,471,477,491,494,499,517,521,525,536,538,542,543,545,549,553,554,557,565,566,568,571,574,575,576,579,580,582,583,585,589,590,591,595,596,598,600,604,605,607,609,615,618,619,620,621,624,626,627,631,632,633,635,638,640,641,642,643,652,654,656,661,663,664,665,667,668,669,672,673,678,679,680,681,682,685,687,689,690,691,693,694,697,698,699,700,701,702,705,706,709,710,711,715,736,741,757,762,778,799,804,820,825 +0397_00159 10,11,12,19,20,179,180,183,186,256,284,285,287,309,333,334,342,345,353,356,357,371,372,375,382,383,385,407,417,421,431,433,435,442,444,447,471,491,494,499,517,521,525,536,542,543,549,553,554,557,565,571,574,575,579,580,582,583,585,591,596,598,600,604,607,609,618,619,620,624,626,635,638,641,642,643,652,656,661,665,668,669,672,673,678,679,680,681,685,687,688,689,690,693,697,699,700,705,709,710,711,713,736,756,757,799,819,820 +0397_00160 10,11,12,19,20,21,179,180,183,186,187,193,256,258,284,285,287,309,333,334,342,345,347,353,356,357,367,371,372,382,383,385,407,417,421,431,433,435,442,444,447,471,491,494,499,517,521,525,536,542,543,549,553,554,557,565,571,572,574,575,579,580,582,583,585,591,596,598,600,604,607,609,618,619,620,624,626,635,638,641,642,643,652,656,661,665,668,669,672,673,678,679,680,681,682,685,687,688,689,690,691,693,694,697,698,699,700,702,705,709,710,711,713,714,735,736,756,757,777,798,799,819,820 +0397_00161 10,11,12,13,19,20,21,144,150,179,180,186,187,284,285,287,309,333,334,335,336,340,342,345,347,353,367,375,381,406,407,417,421,431,435,441,442,444,447,453,477,491,499,517,525,536,554,557,565,572,574,583,595,600,618,620,638,640,641,642,661,665,667,672,673,679,680,681,689,690,697,698,699,700,709,710,711,712,713,778,798,799,819,820 +0397_00162 10,11,12,13,19,20,21,179,180,182,186,187,193,256,257,258,260,284,285,287,309,333,334,342,345,353,356,357,367,371,372,375,382,383,385,386,406,407,410,417,421,431,433,435,442,444,447,471,477,491,494,499,517,521,525,536,542,543,545,549,553,554,557,565,566,568,571,574,575,576,579,580,582,583,585,589,590,591,595,596,598,600,604,605,607,609,615,618,619,620,621,624,626,627,631,632,633,635,638,640,641,642,643,652,654,656,661,663,664,665,667,668,669,672,673,678,679,680,681,682,685,687,689,690,691,693,694,697,698,699,700,701,702,705,706,709,710,711,715,720,736,741,757,762,778,783,799,804,820,825 +0397_00163 10,11,12,13,19,20,21,179,180,182,186,187,193,256,257,258,260,284,285,287,333,334,342,345,353,356,357,367,371,372,375,382,383,385,386,406,410,417,421,431,433,435,442,444,447,471,477,491,494,499,517,521,525,536,542,543,545,549,553,554,557,565,566,568,571,574,575,576,579,580,582,583,585,589,590,595,596,598,600,604,605,607,609,615,619,620,621,624,626,627,631,633,635,638,640,641,642,643,652,654,656,661,663,665,667,669,672,673,678,679,680,681,682,685,687,689,690,691,693,694,697,698,699,700,701,702,705,706,709,710,711,715,720,736,741,757,762,778,783,799,804,820,825 +0397_00164 10,11,12,19,179,183,284,285,287,333,334,336,342,345,353,375,417,421,431,433,435,442,444,447,491,525,536,554,557,580,583,600,641,661,672,673,679,680,685,689,709,710,711 +0397_00165 10,11,12,13,19,20,21,116,119,144,145,179,180,183,185,186,187,193,200,284,285,287,309,333,334,335,336,338,340,342,345,347,353,367,375,381,406,407,417,421,431,433,435,441,442,444,447,453,491,517,525,536,554,557,568,572,574,580,582,583,595,600,615,618,620,638,640,641,642,643,661,663,664,667,668,672,673,679,680,681,685,687,689,690,691,693,694,697,698,699,700,701,702,705,706,709,710,711,712,713,777,778,798,799,804,819,820,825,840,861 +0397_00166 10,11,12,13,14,19,20,21,22,144,145,150,151,179,180,182,186,187,189,193,194,196,200,207,284,285,287,309,333,334,335,336,338,340,342,345,347,348,353,367,368,375,381,406,407,417,421,431,435,441,442,444,447,453,491,525,554,557,564,568,572,574,583,595,600,611,615,618,620,638,640,641,642,661,662,663,664,667,672,679,680,681,682,689,690,691,697,698,699,700,701,702,709,710,711,712,713,777,778,798,799,819,820,840,841,846,861,862 +0397_00167 10,11,12,130,131,179,180,284,285,333,334,335,336,345,375,417,431,442,447,491,557,583,600,641,680,689,697,698,709,710,711,712,713,819 +0397_00168 10,11,12,19,20,179,180,185,186,256,284,285,287,333,334,340,342,345,347,353,356,357,367,371,372,375,381,385,406,417,421,431,435,441,442,444,447,453,471,477,491,499,517,521,525,553,554,557,565,571,574,579,583,585,595,596,600,604,609,615,619,620,635,638,640,641,642,661,665,667,669,672,678,679,680,689,709,710,711 +0397_00169 10,11,12,13,19,20,21,179,180,183,186,187,193,256,258,284,285,287,309,333,334,342,345,353,356,357,367,371,372,375,382,383,385,406,407,417,421,431,433,435,442,444,447,471,477,491,494,499,517,521,525,536,542,543,549,553,554,557,565,566,571,574,575,576,579,580,582,583,585,590,591,595,596,598,600,604,605,607,609,618,619,620,624,626,627,635,638,640,641,642,643,652,654,656,661,665,667,668,669,672,673,678,679,680,681,685,687,688,689,690,691,693,694,697,698,699,700,701,702,705,706,709,710,711,713,714,715,735,736,741,756,757,777,778,798,799,804,819,820 +0397_00170 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10,11,12,13,19,20,21,144,147,151,154,179,180,186,187,256,257,284,285,287,309,333,334,335,336,338,340,342,345,347,353,356,357,367,371,372,375,381,382,385,406,407,410,417,421,431,435,437,441,442,444,447,449,453,471,477,491,494,499,517,521,525,536,542,543,549,553,554,557,565,566,571,574,575,580,583,590,595,596,598,600,605,607,609,615,618,620,621,624,627,633,635,638,641,642,652,656,661,667,669,672,673,679,680,681,682,685,687,689,690,691,693,694,697,698,699,700,701,702,705,706,709,710,711,712,713,777,778,783,798,799,819,820 +0397_00197 10,11,12,19,20,179,180,185,186,187,193,256,258,284,285,287,333,334,340,342,345,347,353,356,357,367,371,372,382,383,385,406,417,421,431,433,435,442,444,447,471,477,491,494,499,517,521,525,536,542,543,549,553,554,557,565,566,571,574,575,579,580,582,583,585,590,595,596,598,600,604,605,607,609,615,619,620,621,624,626,627,633,635,638,641,642,643,652,656,661,665,667,669,672,673,678,679,680,681,685,689,690,693,697,698,699,705,709,710,711,757,820 +0397_00198 10,11,12,19,20,21,179,180,183,186,187,193,256,258,284,285,287,309,333,334,342,345,353,356,357,371,372,375,382,383,385,407,417,421,431,433,435,442,444,447,471,491,494,499,521,525,536,542,543,549,553,554,557,565,571,574,575,576,579,580,582,583,585,591,596,598,600,604,607,609,618,619,620,624,626,635,638,640,641,642,643,652,654,656,661,665,668,669,672,673,678,679,680,681,685,687,688,689,690,691,693,694,697,698,699,700,702,705,706,709,710,711,713,714,715,735,736,741,756,757,777,778,798,799,804,819,820 +0397_00199 10,11,12,13,14,19,20,21,22,179,180,182,183,186,187,189,193,194,200,201,207,284,285,287,309,333,334,335,336,340,342,345,347,348,353,367,368,375,381,406,407,417,421,431,435,441,442,444,447,453,491,525,536,557,564,568,572,580,583,600,611,615,618,638,640,641,661,662,663,664,679,680,681,682,685,689,690,691,693,697,698,699,700,701,702,705,709,710,711,712,713,777,778,798,799,819,820 +0397_00200 10,11,12,19,20,179,180,183,186,187,193,256,258,284,285,287,309,333,334,342,345,353,356,357,371,372,382,383,385,407,417,421,431,433,435,442,444,447,471,491,494,499,517,521,525,536,542,543,549,553,554,557,565,571,574,575,579,580,582,583,585,591,596,598,600,604,607,609,618,619,620,624,626,635,638,641,642,643,652,656,661,665,668,669,672,673,678,679,680,681,685,687,688,689,690,693,697,698,699,700,705,709,710,711,713,736,756,757,777,798,799,819,820 +0397_00201 10,11,12,13,14,19,20,21,22,144,145,150,151,179,180,182,186,187,189,193,194,196,200,207,284,285,287,309,333,334,335,336,338,340,342,345,347,348,353,367,368,375,381,406,407,417,421,431,435,441,442,444,447,453,491,525,554,557,564,568,572,574,583,595,600,611,615,618,620,638,640,641,661,662,663,664,667,672,679,680,681,682,689,690,691,697,698,699,700,701,702,709,710,711,712,713,777,778,798,799,819,820,840,841,861,862 +0397_00202 10,11,12,19,20,144,147,249,253,284,285,287,333,334,336,340,342,345,347,353,367,375,381,406,417,421,431,435,441,442,444,447,453,491,525,536,554,557,574,580,583,595,600,615,620,638,641,642,661,667,673,679,680,681,685,687,689,690,693,699,705,709,710,711 +0397_00203 10,11,12,19,20,21,179,180,183,186,187,193,256,258,284,285,287,309,333,334,342,345,353,356,357,371,372,375,382,383,385,407,417,421,431,433,435,442,444,447,471,491,494,499,517,521,525,536,542,543,549,553,554,557,565,571,574,575,576,579,580,582,583,585,591,596,598,600,604,607,609,618,619,620,624,626,635,638,640,641,642,643,652,654,656,661,665,668,669,672,673,678,679,680,681,685,687,688,689,690,691,693,694,697,698,699,700,702,705,706,709,710,711,713,714,715,735,736,741,756,757,777,778,798,799,804,819,820 +0397_00204 10,11,12,13,19,20,21,179,180,182,186,187,193,256,257,258,260,284,285,287,309,333,334,338,342,345,353,356,357,371,372,375,382,383,385,386,406,407,410,417,421,431,433,435,442,444,447,471,477,491,494,499,521,525,536,542,543,545,549,553,554,557,565,566,568,571,574,575,576,579,580,582,583,585,589,590,591,595,596,598,600,604,605,607,609,615,618,619,620,621,624,626,627,632,633,635,638,640,641,642,643,652,654,656,661,664,665,667,668,669,672,678,679,680,681,682,685,687,689,690,691,693,694,697,698,699,700,701,702,705,706,709,710,711,713,715,720,735,736,741,756,757,762,778,783,798,799,804,819,820,825 +0397_00205 10,11,12,13,19,20,21,144,147,179,180,182,186,256,257,258,259,260,284,285,287,333,334,342,345,347,353,356,357,367,371,372,375,381,382,383,385,386,406,410,417,421,431,433,435,437,441,442,444,447,449,453,471,477,491,494,499,517,521,525,536,542,543,549,553,554,557,565,566,571,574,575,576,579,580,582,583,585,589,590,595,596,598,600,604,605,607,609,615,619,620,621,623,624,626,627,633,635,638,640,641,642,643,652,654,656,661,665,667,669,672,673,678,679,680,681,682,685,687,689,690,691,693,694,695,697,698,699,700,701,702,705,706,707,709,710,711,715,735,741,757,778,798,804,820 +0397_00206 10,11,12,19,179,180,186,187,256,258,284,285,287,333,334,342,345,353,356,357,371,372,385,417,421,431,433,435,442,444,447,471,491,494,517,521,525,536,553,554,557,565,571,579,580,583,585,596,598,600,604,609,619,624,635,641,661,665,669,672,673,678,679,680,685,689,693,697,705,709,710,711 +0397_00207 10,11,12,19,20,144,145,147,151,214,215,284,285,287,333,334,336,340,342,345,347,353,367,381,406,417,421,431,441,442,444,447,453,491,536,554,557,574,580,583,595,600,615,638,641,642,667,673,680,681,685,687,689,690,693,697,698,699,700,705,709,710,711,713,861 +0397_00208 10,11,12,13,19,20,144,150,179,180,183,186,187,193,256,258,284,285,287,333,334,336,342,345,347,353,356,357,367,371,372,375,385,386,406,417,421,431,433,435,442,444,447,471,477,491,494,499,517,521,525,536,549,553,554,557,565,571,574,575,579,580,583,585,595,596,598,600,604,605,609,615,619,620,624,635,638,641,642,656,661,665,667,669,672,678,679,680,681,685,687,689,690,693,694,697,698,699,700,705,709,710,711,713,714,735,756,777,798,819 +0397_00209 10,11,12,13,19,20,21,179,180,256,284,285,287,309,333,334,340,342,345,347,353,356,357,367,371,372,375,382,383,385,406,407,417,421,431,433,435,442,444,447,471,477,491,499,517,521,525,536,542,543,545,549,553,557,565,566,568,571,572,574,575,579,580,582,583,585,590,591,595,596,600,604,605,607,609,618,619,620,627,631,632,635,638,641,642,643,652,656,661,663,664,665,667,668,669,678,679,680,681,685,689,690,693,697,698,699,700,705,709,710,711,715,736,762,778,799,825 +0397_00210 10,11,12,13,19,20,21,116,119,144,147,179,180,182,186,256,257,258,259,260,284,285,287,333,334,338,340,342,345,347,353,356,357,367,371,372,375,381,382,383,385,386,406,410,417,421,431,433,435,437,441,442,444,447,449,453,471,477,491,494,499,517,521,525,536,542,543,549,553,554,557,565,566,571,574,575,576,579,580,582,583,585,589,590,595,596,598,600,604,605,607,609,615,619,620,621,623,624,626,627,633,635,638,640,641,642,643,652,654,656,661,665,667,669,672,673,678,679,680,681,682,685,687,689,690,691,693,694,695,697,698,699,700,701,702,705,706,707,709,710,711,715,735,741,757,778,798,804,820 +0397_00211 10,11,12,13,19,20,179,180,182,186,187,193,194,200,256,257,258,260,262,284,285,287,333,334,342,345,353,356,357,371,372,382,383,385,386,406,410,417,421,431,433,435,442,444,447,471,477,491,494,499,517,521,525,536,542,543,549,553,554,557,565,566,571,574,575,579,580,582,583,585,589,590,595,596,598,600,604,605,607,609,615,619,620,621,624,626,627,633,635,638,641,642,643,652,656,661,665,667,669,672,673,678,679,680,681,685,689,690,693,697,698,699,700,705,709,710,711,713,715,735,736,756,757,778,798,799,819,820 +0397_00212 10,11,12,13,19,20,144,145,179,180,183,186,187,193,284,285,287,333,334,335,336,342,345,353,375,417,421,431,433,435,442,444,447,491,525,536,554,557,580,583,600,641,661,672,673,679,680,685,689,693,697,698,705,709,710,711,712,713,777,798,819,861 +0397_00213 10,11,12,13,19,20,179,180,256,284,285,287,309,333,334,342,345,353,356,357,367,371,372,375,382,383,385,406,407,417,421,431,433,435,442,444,447,471,477,491,499,517,521,525,536,542,543,545,549,553,554,557,565,566,568,571,574,575,579,580,583,585,590,591,595,596,600,604,605,607,609,618,619,620,627,631,632,635,638,641,642,652,656,661,663,664,665,667,668,669,672,673,678,679,680,681,685,689,690,693,697,699,700,705,709,710,711,715,736,762,778,799,825 +0397_00214 10,11,12,13,19,20,21,179,180,183,186,214,218,256,284,285,287,309,333,334,336,342,345,353,356,357,371,372,375,382,383,385,407,417,421,431,433,435,442,444,447,471,491,499,521,525,536,542,543,549,553,554,557,565,571,574,575,579,580,583,585,591,596,600,604,607,609,618,619,620,635,638,641,642,652,656,661,665,668,669,672,673,678,679,680,681,685,687,689,690,694,697,698,699,700,709,710,711,713,715,735,736,756,778,798,799,819 +0397_00215 10,11,12,13,14,19,20,21,22,23,144,145,147,151,179,180,182,183,186,187,189,193,196,200,203,207,284,285,287,309,333,334,335,336,340,342,345,347,348,353,367,368,375,381,406,407,417,431,435,442,447,491,525,557,564,568,572,583,600,611,615,618,638,640,641,642,661,662,663,664,679,680,681,682,689,690,691,697,698,699,700,701,702,709,710,711,712,713,777,778,798,804,819,820,840,841,861,862 +0397_00216 10,11,12,19,20,21,179,180,183,186,187,193,256,258,284,285,287,309,333,334,342,345,353,356,357,371,372,375,382,383,385,407,417,421,431,433,435,442,444,447,471,491,494,499,517,521,525,536,542,543,549,553,554,557,565,571,574,575,579,580,582,583,585,591,596,598,600,604,607,609,618,619,620,624,626,635,638,641,642,643,652,656,661,665,668,669,672,673,678,679,680,681,685,687,688,689,690,691,693,697,698,699,700,702,705,709,710,711,713,714,735,736,756,757,777,798,799,819,820 +0397_00217 10,11,12,13,14,19,20,21,22,23,144,145,147,151,179,180,182,183,186,187,189,193,196,200,203,207,284,285,287,309,333,334,335,336,340,342,345,347,348,353,367,368,375,381,406,407,417,431,435,442,447,491,525,557,564,568,572,583,600,611,615,618,638,640,641,642,661,662,663,664,679,680,681,682,689,690,691,697,698,699,700,701,702,709,710,711,712,713,777,778,798,819,840,841,861,862 +0397_00218 10,11,12,13,19,20,144,147,179,180,183,186,187,193,256,257,258,260,284,285,287,333,334,342,345,347,353,356,357,367,371,372,375,382,385,386,406,410,417,421,431,433,435,437,442,444,447,449,471,477,491,494,499,517,521,525,536,542,549,553,554,557,565,566,571,574,575,579,580,582,583,585,589,590,595,596,598,600,604,605,607,609,615,619,620,621,624,626,627,633,635,638,641,642,643,652,656,661,665,667,669,672,673,678,679,680,681,685,687,688,689,690,693,694,695,697,698,699,700,705,706,707,709,710,711,713,714,735,756,777,798,799,819,820 +0397_00219 10,11,12,13,19,20,144,150,179,180,183,186,190,193,256,284,285,287,333,334,335,336,342,345,347,353,356,357,367,371,372,375,385,406,417,421,431,433,435,442,444,447,471,477,491,494,499,517,521,525,536,549,553,554,557,565,571,574,575,579,580,583,585,595,596,598,604,605,609,615,619,620,624,635,638,641,642,656,661,665,667,669,672,678,679,680,681,685,687,689,690,693,694,697,698,699,700,705,709,710,711,712,713,714,735,756,777,798,819 +0397_00220 10,11,12,13,19,20,21,179,180,182,186,187,189,193,200,256,257,258,259,260,262,284,285,287,309,333,334,342,345,353,356,357,371,372,381,382,383,385,386,406,407,410,417,421,431,433,435,441,442,444,447,453,471,477,491,494,499,517,521,525,536,542,543,549,553,554,557,565,566,571,574,575,576,579,580,582,583,585,590,591,595,596,598,600,604,605,607,609,615,618,619,620,621,623,624,626,627,633,635,638,640,641,642,643,652,654,656,661,665,667,668,669,672,673,678,679,680,681,685,689,690,691,693,694,695,697,698,699,701,702,705,706,707,709,710,711,757,820 +0397_00221 10,11,12,13,19,20,179,180,182,186,187,193,194,200,256,257,258,260,262,284,285,287,333,334,342,345,353,356,357,371,372,382,383,385,386,406,410,417,421,431,433,435,442,444,447,471,477,491,494,499,517,521,525,536,542,543,549,553,554,557,565,566,571,574,575,579,580,582,583,585,589,590,595,596,598,600,604,605,607,609,615,619,620,621,624,626,627,633,635,638,641,642,643,652,656,661,665,667,669,672,673,678,679,680,681,685,689,690,693,697,698,699,700,705,709,710,711,713,714,715,735,736,756,757,777,778,798,799,819,820 +0397_00222 10,11,12,13,19,20,21,179,180,183,186,187,193,194,200,201,207,284,285,287,309,333,334,335,336,340,342,345,347,353,367,375,381,407,417,421,431,435,441,442,444,447,453,491,525,536,557,572,580,583,600,618,638,640,641,661,679,680,681,685,689,690,693,697,698,699,700,705,709,710,711,712,713,777,778,798,799,819,820 +0397_00223 10,11,12,13,19,20,21,179,180,183,186,187,193,194,200,201,207,284,285,287,309,333,334,335,336,340,342,345,347,353,367,375,381,407,417,421,431,435,441,442,444,447,453,491,525,536,557,572,580,582,583,600,618,638,640,641,643,661,679,680,681,685,689,690,693,697,698,699,700,705,709,710,711,712,713,777,778,798,799,819,820 +0397_00224 10,11,12,19,20,144,148,179,180,284,285,287,309,333,334,336,345,353,375,381,407,417,421,431,435,441,442,444,447,453,491,525,536,554,557,574,583,600,618,620,641,661,668,672,673,679,680,689,697,698,709,710,711,713,777,798,819 +0397_00225 10,11,12,13,19,20,21,179,180,183,186,187,193,256,258,284,285,287,309,333,334,342,345,353,356,357,367,371,372,375,382,383,385,406,407,417,421,431,433,435,442,444,447,471,477,491,494,499,521,525,536,542,543,549,553,554,557,565,566,571,574,575,576,579,580,582,583,585,590,591,595,596,598,600,604,605,607,609,618,619,620,624,626,627,635,638,640,641,642,643,652,654,656,661,665,667,668,669,672,673,678,679,680,681,685,687,688,689,690,691,693,694,697,698,699,700,701,702,705,706,709,710,711,713,714,715,735,736,741,756,757,777,778,798,799,804,819,820 +0397_00226 10,11,12,13,19,20,21,179,180,256,284,285,287,309,333,334,340,342,345,347,353,356,357,367,371,372,375,382,383,385,406,407,417,421,431,433,435,442,444,447,471,477,491,499,517,521,525,536,542,543,545,549,553,557,565,566,568,571,572,574,575,579,580,582,583,585,590,591,595,596,600,604,605,607,609,618,619,620,627,631,632,635,638,641,642,643,652,656,661,663,664,665,667,668,669,678,679,680,681,685,689,690,693,697,698,699,700,705,709,710,711,715,736,762,778,799,825 +0397_00227 10,11,12,13,19,20,179,180,183,186,187,190,193,194,200,201,207,256,258,260,262,284,285,287,333,334,342,345,353,356,357,371,372,382,383,385,386,417,421,431,433,435,442,444,447,471,491,494,517,521,525,536,553,554,557,565,571,579,580,583,585,596,598,600,604,609,619,624,635,641,661,665,669,672,673,678,679,680,685,689,693,697,698,705,709,710,711,713,714,735,756,777,798,819 +0397_00228 10,11,12,13,19,20,21,179,180,183,186,187,193,194,200,201,207,284,285,287,309,333,334,335,336,340,342,345,347,353,367,375,381,407,417,421,431,433,435,441,442,444,447,453,491,525,536,554,557,572,580,583,600,618,638,641,661,672,679,680,681,685,689,690,693,697,698,699,700,705,709,710,711,712,713,777,778,798,799,819,820 +0397_00229 10,11,12,13,14,19,20,21,22,144,145,147,151,179,180,182,183,186,187,189,193,200,207,284,285,287,309,333,334,335,336,340,342,345,347,348,353,367,368,375,381,406,407,417,431,435,442,447,491,525,557,564,568,572,583,600,611,615,618,638,640,641,642,661,662,663,664,679,680,681,682,689,690,691,697,698,699,700,701,702,709,710,711,712,713,777,778,798,819,840,841,861,862 +0397_00230 10,11,12,13,19,20,144,147,179,180,183,186,190,193,256,257,258,284,285,287,333,334,335,342,345,347,353,356,357,367,371,372,375,382,385,406,410,417,421,431,433,435,437,442,444,447,449,471,477,491,494,499,517,521,525,536,542,549,553,554,557,565,566,571,574,575,579,580,582,583,585,589,590,595,596,598,600,604,605,607,609,615,619,620,621,624,626,627,633,635,638,641,642,643,652,656,661,665,667,669,672,673,678,679,680,681,685,687,688,689,690,693,694,695,697,698,699,700,705,706,707,709,710,711,712,713,714,735,756,777,798,799,819,820 +0397_00231 10,11,12,13,19,20,21,144,145,147,151,179,180,182,183,186,187,193,200,284,285,287,309,333,334,335,336,340,342,345,347,353,367,375,381,406,407,417,431,435,442,447,491,525,557,564,572,583,600,611,615,618,638,640,641,642,661,662,679,680,681,682,689,690,691,697,698,699,700,701,702,709,710,711,712,713,777,778,798,804,819,820,840,841,861,862 +0397_00232 10,11,12,13,19,20,21,22,179,180,186,187,256,258,284,285,287,309,333,334,342,345,347,353,356,357,367,371,372,375,381,382,383,385,406,407,417,421,431,435,437,441,442,444,447,449,453,471,477,491,494,499,521,525,536,542,543,549,553,554,557,565,566,571,574,575,576,579,580,582,583,585,590,591,595,596,598,600,604,605,607,609,615,618,619,620,621,623,624,626,627,633,635,638,640,641,642,643,652,654,656,661,665,667,668,669,672,678,679,680,681,685,689,690,691,693,694,695,697,698,699,700,701,702,705,706,709,710,711,713,714,715,735,736,741,756,757,777,778,798,799,804,819,820 +0397_00233 10,11,12,13,19,20,21,144,147,179,180,182,186,256,257,258,259,260,284,285,287,333,334,342,345,347,353,356,357,367,371,372,375,381,382,383,385,386,406,410,417,421,431,433,435,437,441,442,444,447,449,453,463,471,477,491,494,499,517,521,525,536,538,542,543,545,549,553,554,557,565,566,568,571,574,575,576,579,580,582,583,585,589,590,595,596,598,600,604,605,606,607,609,615,619,620,621,623,624,626,627,631,633,635,638,640,641,642,643,652,654,656,661,663,665,667,669,672,673,678,679,680,681,685,689,690,691,693,694,695,697,698,699,700,701,702,705,706,707,709,710,711,715,735,736,741,757,762,778,798,799,804,820,825 +0397_00234 10,11,12,13,19,20,21,179,180,183,186,214,218,256,284,285,287,309,333,334,336,342,345,353,356,357,367,371,372,375,382,383,385,406,407,417,421,431,433,435,442,444,447,471,477,491,499,521,525,536,542,543,549,553,554,557,565,566,571,574,575,579,580,583,585,590,595,596,600,604,605,607,609,618,619,620,627,635,638,641,642,652,656,661,665,667,668,669,672,673,678,679,680,681,685,687,689,690,694,697,698,699,700,709,710,711,713,715,735,736,756,778,798,799,819 +0397_00235 10,11,12,13,19,20,21,144,147,179,180,182,186,256,257,258,259,260,284,285,287,333,334,342,345,347,353,356,357,367,371,372,375,381,382,383,385,386,406,410,417,421,431,433,435,437,441,442,444,447,449,453,471,477,491,494,499,517,521,525,536,542,543,549,553,554,557,565,566,571,574,575,576,579,580,582,583,585,589,590,595,596,598,600,604,605,607,609,615,619,620,621,623,624,626,627,633,635,638,640,641,642,643,652,654,656,661,665,667,669,672,673,678,679,680,681,682,685,687,689,690,691,693,694,695,697,698,699,700,701,702,705,706,707,709,710,711,715,735,741,757,778,798,804,820 +0397_00236 10,11,12,13,19,20,21,179,183,284,285,287,309,333,334,342,345,353,375,407,417,421,431,433,435,442,444,447,463,491,499,525,536,538,554,557,580,583,618,638,641,642,661,672,673,679,680,681,685,689,690,693,697,699,705 +0397_00237 10,11,12,144,148,214,218,284,285,333,334,336,345,356,357,371,372,375,385,417,431,435,442,447,471,491,517,521,525,553,557,565,571,579,583,585,596,600,604,609,619,635,641,661,665,669,678,679,680,689,697,698,709,710,711,713,840,861 +0397_00238 10,11,12,13,19,20,144,145,179,180,186,187,193,194,200,201,284,285,287,309,333,334,335,336,340,342,345,347,353,367,375,381,407,417,421,431,441,442,444,447,453,491,536,557,572,580,583,600,618,638,641,680,681,685,689,690,693,697,698,699,700,705,709,710,711,712,713,777,778,798,799,819,820,840,861 +0397_00239 10,11,12,13,19,20,179,180,183,186,187,193,194,200,201,207,284,285,287,309,333,334,335,336,340,342,345,347,353,367,375,381,407,417,421,431,435,441,442,444,447,453,491,525,536,557,572,580,583,600,618,638,641,661,679,680,681,685,689,690,693,697,698,699,700,705,709,710,711,712,713,777,778,798,799,819,820 +0397_00240 10,11,12,13,19,20,179,180,183,186,187,193,194,200,201,207,284,285,287,309,333,334,335,336,340,342,345,347,353,367,375,381,407,417,421,431,435,441,442,444,447,453,491,525,536,557,572,580,583,600,618,638,641,661,679,680,681,685,689,690,693,697,698,699,700,705,709,710,711,712,713,777,778,798,799,819,820 +0397_00241 10,11,12,13,19,20,179,180,183,185,186,193,256,284,285,287,309,333,334,336,338,342,345,353,356,357,371,372,375,382,383,385,406,407,417,431,435,442,447,471,477,491,499,521,525,542,543,549,553,557,565,566,571,574,575,576,579,583,585,590,591,595,596,600,604,605,607,609,615,618,619,620,621,627,633,635,638,640,641,642,652,654,656,661,665,667,668,669,678,679,680,681,689,690,691,697,698,699,700,701,702,709,710,711,713,714,736,741,757,777,799,804,820 +0397_00242 10,11,12,13,19,20,179,180,256,284,285,287,309,333,334,342,345,353,356,357,371,372,375,382,383,385,407,417,431,435,442,447,471,491,499,517,521,525,542,543,545,549,553,557,565,568,571,574,575,579,583,585,591,596,600,604,607,609,618,619,620,632,635,638,641,642,652,656,661,664,665,668,669,678,679,680,681,689,690,697,698,699,700,709,710,711,736,757,762,799,820,825 +0397_00243 10,11,12,13,19,20,179,180,183,186,187,193,194,200,201,207,284,285,287,309,333,334,335,336,340,342,345,347,353,367,375,407,417,431,435,442,447,491,525,557,572,583,600,618,638,641,661,679,680,681,689,690,697,698,699,700,709,710,711,712,713,777,778,798,799,819,820 +0397_00244 10,11,12,13,19,144,145,179,180,183,186,187,193,284,285,287,309,333,334,335,336,340,342,345,347,353,367,375,407,417,431,435,442,447,491,525,557,572,583,600,618,638,641,642,661,679,680,681,689,690,697,698,699,700,709,710,711,712,713,777,778,798,819,840,861 +0397_00245 10,11,12,13,19,20,179,180,256,284,285,287,309,333,334,342,345,353,356,357,371,372,375,382,383,385,407,417,431,435,442,447,471,491,499,517,521,525,542,543,545,549,553,557,565,568,571,574,575,579,583,585,591,596,600,604,607,609,618,619,620,632,635,638,641,642,652,656,661,664,665,668,669,678,679,680,681,689,690,697,698,699,700,709,710,711,736,757,762,799,820,825 +0397_00246 10,11,12,13,19,20,144,145,147,151,179,180,182,183,186,187,193,200,284,285,287,309,333,334,335,336,340,342,345,347,353,367,375,381,406,407,417,431,435,442,447,491,525,557,564,572,583,600,611,615,618,638,641,642,661,662,679,680,681,682,689,690,691,697,698,699,700,701,702,709,710,711,712,713,777,778,798,819,840,841,861,862 +0397_00247 10,11,12,13,19,20,144,145,147,151,179,180,182,183,186,187,193,200,284,285,287,309,333,334,335,336,340,342,345,347,353,367,375,381,406,407,417,431,435,442,447,491,525,557,564,572,583,600,611,615,618,638,641,642,661,662,679,680,681,682,689,690,691,697,698,699,700,701,702,709,710,711,712,713,777,778,798,819,840,841,861,862 +0397_00248 10,11,12,13,19,20,144,145,147,151,179,180,182,186,187,193,194,200,284,285,287,309,333,334,335,336,340,342,345,347,353,367,375,381,406,407,564,572,583,611,615,618,638,662,680,681,682,689,690,691,697,698,699,700,701,702,709,710,711,712,713,777,778,798,799,819,840,841,861,862 +0397_00249 10,11,12,13,19,20,144,145,147,151,179,180,182,186,187,193,194,200,284,285,287,309,333,334,335,336,340,342,345,347,353,367,375,381,406,407,564,572,583,611,615,618,638,662,680,681,682,689,690,691,697,698,699,700,701,702,709,710,711,712,713,777,778,798,799,819,840,841,861,862 +0397_00250 10,11,12,13,19,20,179,180,256,284,285,287,309,333,334,342,345,353,356,357,371,372,375,381,382,383,385,407,417,421,431,435,441,442,444,447,453,471,491,494,499,517,521,525,536,542,543,549,553,554,557,565,571,574,575,576,579,580,582,583,585,591,596,598,600,604,607,609,618,619,620,624,626,635,638,640,641,642,643,652,656,661,665,668,669,672,678,679,680,681,685,689,690,693,697,698,699,700,705,709,710,711,713,736,756,757,799,819,820 +0397_00251 10,11,12,13,19,20,179,180,256,284,285,287,309,333,334,342,345,353,356,357,371,372,375,381,382,383,385,407,417,421,431,435,441,442,444,447,453,471,491,494,499,517,521,525,536,542,543,549,553,554,557,565,571,574,575,576,579,580,582,583,585,591,596,598,600,604,607,609,618,619,620,624,626,635,638,640,641,642,643,652,656,661,665,668,669,672,678,679,680,681,685,689,690,693,697,698,699,700,705,709,710,711,713,736,756,757,799,819,820 +0397_00252 10,11,12,13,14,19,20,21,179,180,183,186,284,285,287,309,333,334,335,336,342,345,353,375,407,417,421,431,433,435,442,444,447,491,499,525,536,554,557,580,582,583,589,600,618,638,641,643,661,672,679,680,681,685,689,690,693,694,697,698,699,700,705,709,710,711,712,713,777,798,819 +0397_00253 10,11,12,13,19,20,179,180,256,284,285,287,309,333,334,342,345,353,356,357,371,372,375,381,382,383,385,407,417,421,431,435,441,442,444,447,453,471,491,494,499,517,521,525,536,542,543,549,553,554,557,565,571,574,575,576,579,580,582,583,585,591,596,598,600,604,607,609,618,619,620,624,626,635,638,640,641,642,643,652,656,661,665,668,669,672,678,679,680,681,685,689,690,693,697,698,699,700,705,709,710,711,713,736,756,757,799,819,820 +0397_00254 10,11,12,13,19,179,180,183,186,187,193,194,200,201,207,284,285,287,309,333,334,335,336,340,342,345,347,353,367,375,407,417,431,435,442,447,491,525,557,572,583,600,618,638,641,661,679,680,681,689,690,697,698,699,700,709,710,711,712,713,777,778,798,799,819,820 +0397_00255 10,11,12,13,19,144,145,179,180,186,187,193,194,200,201,284,285,287,309,333,334,335,336,340,342,345,347,353,367,375,407,417,431,442,447,491,557,572,583,600,618,638,641,680,681,689,690,697,698,699,700,709,710,711,712,713,777,778,798,799,819,820,840,861 diff --git a/processed_data/0397/0397_fingerprints_pubchem_isomeric_success.tsv b/processed_data/0397/0397_fingerprints_pubchem_isomeric_success.tsv new file mode 100644 index 000000000..1fb56fe2c --- /dev/null +++ b/processed_data/0397/0397_fingerprints_pubchem_isomeric_success.tsv @@ -0,0 +1,157 @@ +id bits.on +0397_00002 10,11,12,19,20,21,22,179,180,182,186,189,193,256,257,258,284,285,287,309,333,334,340,342,345,347,348,353,356,357,367,368,371,372,381,382,383,385,386,406,407,410,417,421,431,433,435,441,442,444,447,453,471,477,491,494,499,517,521,525,536,542,543,545,549,553,554,557,564,565,566,568,571,572,574,575,576,579,580,582,583,585,590,591,595,596,598,600,604,605,607,609,611,615,618,619,620,621,623,624,626,627,631,632,633,635,638,640,641,642,643,652,654,656,661,662,663,664,665,667,668,669,672,673,678,679,680,681,682,685,687,689,690,691,693,694,695,697,699,700,701,702,705,706,707,709,710,711,715,720,736,741,757,762,778,783,799,804,820,825 +0397_00003 10,11,12,19,20,21,179,180,185,186,187,193,256,258,284,285,287,309,333,334,340,342,345,347,353,356,357,367,371,372,382,383,385,406,407,417,431,435,442,447,471,477,491,499,521,525,542,543,545,549,553,557,565,566,568,571,572,574,575,576,579,583,585,590,591,595,596,600,604,605,607,609,615,618,619,620,621,627,632,633,635,638,640,641,642,652,654,656,661,663,664,665,667,668,669,678,679,680,681,682,689,690,691,697,698,699,700,701,702,709,710,711,715,736,741,757,762,778,799,804,820,825 +0397_00004 10,11,12,13,19,20,21,22,144,147,179,180,186,187,256,258,284,285,287,309,333,334,338,340,342,345,347,348,353,356,357,367,368,371,372,381,382,383,385,406,407,417,421,431,435,441,442,444,447,453,471,491,494,499,521,525,536,542,543,545,549,553,554,557,564,565,568,571,572,574,575,576,579,580,583,585,591,595,596,598,600,604,605,607,609,615,618,619,620,624,632,635,638,640,641,642,652,654,656,661,662,663,664,665,667,668,669,672,673,678,679,680,681,682,685,687,689,690,691,693,694,699,700,701,702,705,706,709,710,711,715,736,741,762,778,799,804,825 +0397_00006 10,11,12,13,19,20,21,22,179,180,186,187,256,284,285,287,309,333,334,338,340,342,345,347,353,356,357,367,371,372,381,382,383,385,406,407,417,421,431,435,441,442,444,447,453,463,471,491,499,517,521,525,536,538,542,543,545,549,553,554,557,565,568,571,572,574,575,579,580,583,585,591,595,596,600,604,607,609,615,618,619,620,632,635,638,640,641,642,652,656,661,663,664,665,667,668,669,672,673,678,679,680,681,682,685,687,689,690,691,693,694,699,700,701,702,705,706,709,710,711,715,736,762,778,783,799,804,825 +0397_00007 10,11,12,19,20,21,179,180,185,186,187,193,256,258,284,285,287,309,333,334,340,342,345,347,353,356,357,367,371,372,382,383,385,406,407,417,431,435,442,447,471,477,491,499,517,521,525,542,543,545,549,553,557,565,566,568,571,572,574,575,576,579,583,585,590,591,595,596,600,604,605,607,609,615,618,619,620,621,627,632,633,635,638,640,641,642,652,654,656,661,663,664,665,667,668,669,678,679,680,681,682,689,690,691,697,698,699,700,701,702,709,710,711,715,736,741,757,762,778,799,804,820,825 +0397_00008 10,11,12,19,20,21,179,180,185,186,187,193,256,258,284,285,287,309,333,334,340,342,345,347,353,356,357,367,371,372,382,383,385,406,407,417,431,435,442,447,471,477,491,499,517,521,525,542,543,545,549,553,557,565,566,568,571,572,574,575,576,579,583,585,590,591,595,596,600,604,605,607,609,615,618,619,620,621,627,632,633,635,638,640,641,642,652,654,656,661,663,664,665,667,668,669,678,679,680,681,682,689,690,691,697,698,699,700,701,702,709,710,711,715,736,741,757,762,778,799,804,820,825 +0397_00010 10,11,12,19,20,21,179,180,256,284,285,287,309,333,334,342,345,353,356,357,371,372,381,382,383,385,407,417,421,431,435,441,442,444,447,453,471,491,499,517,521,525,542,543,545,549,553,554,557,565,568,571,574,575,579,583,585,591,596,600,604,607,609,618,619,620,632,635,638,641,642,652,656,661,664,665,668,669,672,673,678,679,680,681,689,690,700,709,710,711,715,736,762,778,799,825 +0397_00011 10,11,12,13,19,20,21,22,179,182,185,186,189,193,284,285,287,309,333,334,336,338,340,342,345,347,348,353,367,368,381,406,407,417,421,431,435,441,442,444,447,453,477,491,499,517,536,554,557,564,568,572,574,580,582,583,595,600,611,615,618,638,640,641,642,643,662,663,664,667,668,673,680,681,682,685,690,691,694,701,702,709,710,711,713 +0397_00012 10,11,12,13,19,20,21,22,179,180,185,186,187,192,193,194,200,201,207,256,258,260,262,284,285,287,309,333,334,336,340,342,345,347,353,356,357,367,371,372,382,383,385,406,407,417,431,435,442,447,471,477,491,499,517,521,525,542,543,545,549,553,557,565,566,568,571,572,574,575,576,579,583,585,590,591,595,596,600,604,605,607,609,615,618,619,620,621,627,632,633,635,638,640,641,642,652,654,656,661,663,664,665,667,668,669,678,679,680,681,682,689,690,691,697,698,699,700,701,702,709,710,711,713,715,735,736,741,757,762,778,798,799,804,820,825 +0397_00014 10,11,12,13,19,20,21,22,179,180,182,186,189,193,256,257,258,284,285,287,309,333,334,340,342,345,347,348,353,356,357,367,368,371,372,375,381,382,383,385,386,406,407,410,417,421,431,433,435,441,442,444,447,453,463,471,477,491,494,499,517,521,525,536,538,542,543,545,549,553,554,557,564,565,566,568,571,572,574,575,576,579,580,582,583,585,590,591,595,596,598,600,604,605,606,607,609,611,615,618,619,620,621,623,624,626,627,631,632,633,635,638,640,641,642,643,652,654,656,661,662,663,664,665,667,668,669,672,673,678,679,680,681,682,685,687,689,690,691,693,694,695,697,699,700,701,702,705,706,707,709,710,711,715,720,736,741,757,762,778,783,799,804,820,825 +0397_00018 10,11,12,19,20,21,179,180,185,186,187,193,256,258,284,285,287,309,333,334,340,342,345,347,353,356,357,367,371,372,382,383,385,406,407,417,431,435,442,447,471,477,491,499,517,521,525,542,543,545,549,553,557,565,566,568,571,572,574,575,576,579,583,585,590,591,595,596,600,604,605,607,609,615,618,619,620,621,627,632,633,635,638,640,641,642,652,654,656,661,663,664,665,667,668,669,678,679,680,681,682,689,690,691,697,698,699,700,701,702,709,710,711,715,736,741,757,762,778,799,804,820,825 +0397_00019 10,11,12,13,15,16,19,20,21,144,146,147,179,180,256,284,285,286,287,300,333,334,336,338,342,345,346,347,352,353,356,357,366,367,371,372,375,376,381,385,391,392,394,406,417,421,431,435,441,442,444,447,452,453,471,491,517,521,525,529,536,541,549,553,557,561,565,571,574,575,579,580,581,583,585,593,595,596,600,604,605,609,613,614,615,619,620,635,638,639,641,642,644,646,647,648,655,656,657,661,665,667,669,678,679,680,681,683,686,689,690,699,709,710,711 +0397_00021 10,11,12,19,20,21,144,147,151,154,158,161,284,285,287,333,334,335,340,342,345,347,353,367,375,381,406,421,441,444,453,536,580,582,583,615,638,640,643,680,681,682,685,687,688,689,690,693,697,698,699,700,705,709,710,711,712,713,799,819,820 +0397_00022 10,11,12,13,19,20,21,22,179,182,185,186,192,193,284,285,287,309,333,334,336,340,342,345,347,348,353,367,368,381,406,407,417,421,431,435,441,442,444,447,453,477,491,499,517,525,536,554,557,564,565,568,572,574,580,583,595,600,611,615,618,620,638,640,641,642,661,662,663,664,665,667,673,679,680,681,682,685,690,691,694,701,702,709,710 +0397_00023 10,11,12,13,19,20,21,22,144,145,179,182,185,186,284,285,287,309,333,334,336,340,342,345,347,348,353,367,368,375,381,406,407,417,421,431,441,442,444,447,453,477,491,499,536,554,557,564,568,572,574,580,583,595,600,611,615,618,638,640,641,662,663,664,667,673,680,681,682,685,689,690,691,693,694,697,698,699,700,701,702,705,706,709,710,711,713,840,841,861,862 +0397_00024 10,11,12,19,20,21,22,130,133,144,145,179,180,182,186,284,285,287,309,333,334,335,336,338,340,342,345,347,353,367,375,381,406,407,421,441,444,453,463,536,538,568,572,580,582,583,615,618,638,640,643,663,664,680,681,682,685,687,689,690,691,693,694,697,698,699,700,701,702,705,706,709,710,711,712,713,777,778,783,798,799,804,819,820,825,840,841,861,862,867 +0397_00025 10,11,12,13,19,20,21,22,144,145,179,182,185,186,284,285,287,309,333,334,336,340,342,345,347,348,353,367,368,375,381,406,407,417,421,431,433,441,442,444,447,453,477,491,499,536,554,557,564,568,572,574,580,583,595,600,611,615,618,638,640,641,662,663,664,667,673,680,681,682,685,687,688,689,690,691,693,694,697,698,699,700,701,702,705,709,710,711,713,840,861 +0397_00026 10,11,12,13,19,20,21,22,179,182,185,186,189,193,284,285,287,309,333,334,336,340,342,345,347,348,353,367,368,381,406,407,417,421,431,435,441,442,444,447,453,477,491,499,517,536,554,557,564,568,572,574,580,583,595,600,611,615,618,638,640,641,642,662,663,664,667,673,680,681,682,685,690,691,694,701,702,709,710,711,713 +0397_00027 10,11,12,13,19,20,21,22,179,180,186,187,193,194,256,258,284,285,287,309,333,334,338,340,342,345,347,353,356,357,367,371,372,381,382,383,385,406,407,417,421,431,435,441,442,444,447,453,463,471,491,499,517,521,525,536,538,542,543,545,549,553,554,557,565,568,571,572,574,575,579,580,583,585,591,595,596,600,604,606,607,609,615,618,619,620,632,635,638,640,641,642,652,656,661,663,664,665,667,668,669,672,673,678,679,680,681,682,685,687,689,690,691,693,694,699,700,701,702,705,706,709,710,711,715,736,762,778,783,799,804,825 +0397_00028 10,11,12,13,19,20,21,22,144,145,150,151,179,180,182,186,187,193,194,200,284,285,287,309,333,334,335,336,338,340,342,345,347,348,353,367,368,375,381,406,407,417,421,431,435,441,442,444,447,453,491,525,554,557,564,568,572,574,583,595,600,611,615,618,620,638,640,641,661,662,663,664,667,672,679,680,681,682,689,690,691,697,698,699,700,701,702,709,710,711,712,713,777,778,783,798,799,804,819,820,840,841,861,862 +0397_00030 10,11,12,13,19,20,21,22,179,180,182,186,187,189,193,196,200,207,256,257,258,260,284,285,287,309,333,334,340,342,345,347,348,353,356,357,367,368,371,372,381,382,383,385,386,406,407,410,417,421,431,433,435,442,444,447,471,477,491,494,499,517,521,525,536,542,543,549,553,554,557,564,565,566,568,571,572,574,575,576,579,580,582,583,585,589,590,591,595,596,598,600,604,605,607,609,611,615,618,619,620,621,624,626,627,633,635,638,640,641,642,643,652,654,656,661,662,663,664,665,667,668,669,672,673,678,679,680,681,682,685,689,690,691,693,694,697,698,699,700,701,702,705,706,709,710,711,715,735,741,757,778,798,804,820 +0397_00031 10,11,12,13,19,20,21,22,179,180,182,186,187,189,193,200,256,257,258,260,284,285,287,309,333,334,340,342,345,347,353,356,357,367,371,372,382,383,385,386,406,407,410,417,421,431,433,435,442,444,447,471,477,491,494,499,517,521,525,536,542,543,545,549,553,554,557,565,566,568,571,572,574,575,576,579,580,582,583,585,589,590,591,595,596,598,600,604,605,607,609,615,618,619,620,621,624,626,627,632,633,635,638,640,641,642,643,652,654,656,661,663,664,665,667,668,669,672,673,678,679,680,681,682,685,687,689,690,691,693,694,697,698,699,700,701,702,705,706,709,710,711,715,735,736,741,757,762,778,798,799,804,820,825 +0397_00032 10,11,12,19,20,179,180,256,284,285,287,309,333,334,342,345,353,356,357,371,372,381,382,383,385,407,417,421,431,435,441,442,444,447,453,471,491,499,517,521,525,542,543,549,553,554,557,565,571,574,575,579,583,585,591,596,600,604,607,609,618,619,620,635,638,641,642,652,656,661,665,668,669,672,673,678,679,680,681,689,690,709,710,711,715,778 +0397_00034 10,11,12,13,19,20,21,22,179,180,182,186,187,189,193,200,256,257,258,260,284,285,287,309,333,334,340,342,345,347,348,353,356,357,367,368,371,372,381,382,383,385,386,406,407,410,417,421,431,433,435,442,444,447,471,477,491,494,499,517,521,525,536,542,543,545,549,553,554,557,564,565,566,568,571,572,574,575,576,579,580,582,583,585,589,590,591,595,596,598,600,604,605,607,609,611,615,618,619,620,621,624,626,627,631,632,633,635,638,640,641,642,643,652,654,656,661,662,663,664,665,667,668,669,672,673,678,679,680,681,682,685,687,689,690,691,693,694,697,698,699,700,701,702,705,706,709,710,711,715,720,736,741,757,762,778,783,799,804,820,825 +0397_00035 10,11,12,13,14,19,20,21,22,23,179,180,182,186,187,189,193,196,200,203,207,256,257,258,260,284,285,287,309,333,334,340,342,345,347,348,353,356,357,367,368,371,372,375,381,382,383,385,386,406,407,410,417,421,431,433,435,442,444,447,463,471,477,491,494,499,517,521,525,536,538,542,543,545,549,553,554,557,564,565,566,568,571,572,574,575,576,579,580,582,583,585,589,590,591,595,596,598,600,604,605,606,607,609,611,615,618,619,620,621,624,626,627,631,633,635,638,640,641,642,643,652,654,656,661,662,663,664,665,667,668,669,672,673,678,679,680,681,682,685,687,689,690,691,693,694,697,698,699,701,702,705,706,709,710,711,715,741,757,778,804,820 +0397_00036 10,11,12,13,19,20,21,22,179,180,182,186,187,189,193,200,256,257,258,260,284,285,287,309,333,334,340,342,345,347,353,356,357,367,371,372,382,383,385,386,406,407,410,417,421,431,433,435,442,444,447,471,477,491,494,499,517,521,525,536,542,543,545,549,553,554,557,565,566,568,571,572,574,575,576,579,580,582,583,585,589,590,591,595,596,598,600,604,605,607,609,615,618,619,620,621,624,626,627,632,633,635,638,640,641,642,643,652,654,656,661,663,664,665,667,668,669,672,673,678,679,680,681,682,685,687,689,690,691,693,694,697,698,699,700,701,702,705,706,709,710,711,715,735,736,741,757,762,778,798,799,804,820,825 +0397_00037 10,11,12,13,19,20,21,22,23,179,180,182,186,187,189,193,196,200,207,256,257,258,260,284,285,287,309,333,334,340,342,345,347,348,353,356,357,367,368,371,372,381,382,383,385,386,406,407,410,417,421,431,433,435,442,444,447,463,471,477,491,494,499,517,521,525,536,538,542,543,545,549,553,554,557,564,565,566,568,571,572,574,575,576,579,580,582,583,585,589,590,591,595,596,598,600,604,605,606,607,609,611,615,618,619,620,621,624,626,627,631,632,633,635,638,640,641,642,643,652,654,656,661,662,663,664,665,667,668,669,672,673,678,679,680,681,682,685,687,689,690,691,693,694,697,698,699,700,701,702,705,706,709,710,711,715,736,741,757,762,778,799,804,820,825 +0397_00038 10,11,12,13,19,20,21,22,179,180,182,186,187,189,193,200,256,257,258,260,284,285,287,309,333,334,340,342,345,347,348,353,356,357,367,368,371,372,381,382,383,385,386,406,407,410,417,421,431,433,435,442,444,447,471,477,491,494,499,517,521,525,536,542,543,545,549,553,554,557,564,565,566,568,571,572,574,575,576,579,580,582,583,585,589,590,591,595,596,598,600,604,605,607,609,611,615,618,619,620,621,624,626,627,632,633,635,638,640,641,642,643,652,654,656,661,662,663,664,665,667,668,669,672,673,678,679,680,681,682,685,687,689,690,691,693,694,697,698,699,700,701,702,705,706,709,710,711,715,736,741,757,762,778,799,804,820,825 +0397_00042 10,11,12,13,19,20,21,22,144,148,179,180,182,185,186,193,256,284,285,287,309,333,334,336,340,342,345,347,348,353,356,357,367,368,371,372,381,382,383,385,406,407,417,421,431,435,441,442,444,447,453,471,477,491,494,499,517,521,525,536,542,543,549,553,554,557,564,565,568,571,572,574,575,579,580,583,585,591,595,596,598,600,604,605,607,609,611,615,618,619,620,624,635,638,640,641,642,652,656,661,662,663,664,665,667,668,669,672,673,678,679,680,681,682,685,689,690,691,693,694,699,701,702,705,706,709,710,711,713,715,778 +0397_00046 10,11,12,13,19,20,21,22,179,180,182,186,187,189,193,196,200,207,256,257,258,260,284,285,287,309,333,334,340,342,345,347,348,353,356,357,367,368,371,372,375,381,382,383,385,386,406,407,410,417,421,431,433,435,442,444,447,471,477,491,494,499,517,521,525,536,542,543,549,553,554,557,564,565,566,568,571,572,574,575,576,579,580,582,583,585,589,590,591,595,596,598,600,604,605,607,609,611,615,618,619,620,621,624,626,627,633,635,638,640,641,642,643,652,654,656,661,662,663,664,665,667,668,669,672,673,678,679,680,681,682,685,687,689,690,691,693,694,697,698,699,700,701,702,705,706,709,710,711,715,735,741,757,778,798,804,820 +0397_00047 10,11,12,19,20,21,179,180,256,284,285,287,309,333,334,342,345,353,356,357,367,371,372,375,381,382,383,385,406,407,417,421,431,435,441,442,444,447,453,471,477,491,499,517,521,525,542,543,545,549,553,554,557,565,566,568,571,574,575,579,583,585,590,591,595,596,600,604,605,607,609,618,619,620,627,631,632,635,638,641,642,652,656,661,663,664,665,667,668,669,672,673,678,679,680,681,689,690,700,709,710,711,715,736,762,778,799,825 +0397_00048 10,11,12,13,19,20,21,22,23,179,180,182,186,187,189,193,196,200,207,256,257,258,260,284,285,287,309,333,334,340,342,345,347,348,353,356,357,367,368,371,372,375,381,382,383,385,386,406,407,410,417,421,431,433,435,442,444,447,463,471,477,491,494,499,517,521,525,536,538,542,543,545,549,553,554,557,564,565,566,568,571,572,574,575,576,579,580,582,583,585,589,590,591,595,596,598,600,604,605,606,607,609,611,615,618,619,620,621,624,626,627,631,632,633,635,638,640,641,642,643,652,654,656,661,662,663,664,665,667,668,669,672,673,678,679,680,681,682,685,687,689,690,691,693,694,697,698,699,700,701,702,705,706,709,710,711,715,736,741,757,762,778,799,804,820,825 +0397_00049 10,11,12,13,19,20,21,22,179,180,182,186,187,189,193,200,256,257,258,260,284,285,287,309,333,334,340,342,345,347,348,353,356,357,367,368,371,372,375,381,382,383,385,386,406,407,410,417,421,431,433,435,442,444,447,463,471,477,491,494,499,521,525,536,538,542,543,545,549,553,554,557,564,565,566,568,571,572,574,575,576,579,580,582,583,585,589,590,591,595,596,598,600,604,605,607,609,611,615,618,619,620,621,624,626,627,631,632,633,635,638,640,641,642,643,652,654,656,661,662,663,664,665,667,668,669,672,673,678,679,680,681,682,685,687,689,690,691,693,694,697,698,699,700,701,702,705,706,709,710,711,715,736,741,757,762,778,799,804,820,825 +0397_00050 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10,11,12,13,14,19,20,21,22,23,144,145,150,151,179,180,182,186,187,189,193,194,196,200,203,207,284,285,287,309,333,334,335,336,338,340,342,345,347,348,353,367,368,375,381,406,407,417,421,431,435,441,442,444,447,453,491,525,554,557,564,568,572,574,583,595,600,611,615,618,620,638,640,641,661,662,663,664,667,672,679,680,681,682,689,690,691,697,698,699,700,701,702,709,710,711,712,713,777,778,798,799,804,819,820,840,841,861,862 +0397_00138 10,11,12,19,20,144,145,284,285,287,309,333,334,336,342,345,353,375,381,407,417,421,433,435,441,442,444,447,453,491,517,525,536,557,580,583,600,618,638,641,661,679,680,681,685,689,690,693,694,695,697,699,705,707,709,710,711,713,861 +0397_00141 10,11,12,13,14,19,20,21,22,23,144,145,179,180,182,186,187,189,193,194,196,200,207,284,285,287,309,333,334,335,336,338,340,342,345,347,348,353,367,368,375,381,406,407,417,421,431,441,442,444,447,453,491,536,557,564,568,572,574,580,583,595,600,611,615,618,638,640,641,662,663,664,667,680,681,682,685,689,690,691,693,697,698,699,700,701,702,705,709,710,711,712,713,777,778,798,799,819,840,841 +0397_00142 10,11,12,13,14,19,20,21,22,144,145,150,151,179,180,182,186,187,189,193,194,196,200,207,284,285,287,309,333,334,335,336,338,340,342,345,347,348,353,367,368,375,381,406,407,417,421,431,435,441,442,444,447,453,491,525,554,557,564,568,572,574,583,595,600,611,615,618,620,638,640,641,661,662,663,664,667,672,679,680,681,682,689,690,691,697,698,699,700,701,702,709,710,711,712,713,777,778,798,799,804,819,820,840,841,861,862 +0397_00144 10,11,12,13,19,20,21,179,180,185,186,187,193,256,258,284,285,287,309,333,334,340,342,345,347,353,356,357,367,371,372,375,382,383,385,406,407,417,421,431,433,435,442,444,447,471,477,491,494,499,517,521,525,536,542,543,545,549,553,554,557,565,566,568,571,574,575,576,579,580,582,583,585,590,591,595,596,598,600,604,605,607,609,615,618,619,620,621,624,626,627,631,632,633,635,638,640,641,642,643,652,654,656,661,663,664,665,667,668,669,672,678,679,680,681,682,685,689,690,691,693,694,697,698,699,700,701,702,705,706,709,710,711,715,736,741,757,762,778,799,804,820,825 +0397_00146 10,11,12,13,14,19,20,21,22,144,145,179,180,182,186,187,189,193,194,200,207,284,285,287,309,333,334,335,336,338,340,342,345,347,348,353,367,368,375,381,406,407,417,431,435,442,447,491,525,557,564,568,572,583,600,611,615,618,638,640,641,661,662,663,664,679,680,681,682,689,690,691,697,698,699,700,701,702,709,710,711,712,713,777,778,798,799,819,820,840,861 +0397_00147 10,11,12,13,19,20,21,22,144,147,150,151,179,180,183,186,187,193,256,258,284,285,287,309,333,334,336,340,342,345,347,353,356,357,367,368,371,372,375,381,382,383,385,406,407,417,421,431,435,441,442,444,447,453,471,477,491,499,521,525,536,542,543,545,549,553,557,564,565,566,568,571,572,574,575,576,579,580,583,585,590,595,596,600,604,605,607,609,611,615,618,619,620,627,631,635,638,640,641,642,652,654,656,661,662,663,665,667,668,669,678,679,680,681,682,685,687,689,690,691,693,697,698,699,700,701,702,705,709,710,711,713,715,736,741,756,762,777,778,798,799,804,819,820,825 +0397_00151 10,11,12,13,19,20,21,22,144,150,179,180,182,186,187,193,284,285,287,309,333,334,335,336,340,342,345,347,348,353,367,368,375,381,406,407,417,421,431,435,441,442,444,447,453,491,525,536,554,557,564,568,572,574,580,583,595,600,611,615,618,620,638,640,641,661,662,663,664,667,672,673,679,680,681,682,685,689,690,691,693,697,698,699,700,701,702,705,709,710,711,712,713,798,819 +0397_00153 10,11,12,13,19,20,21,22,144,145,179,180,182,183,186,187,189,193,200,207,256,257,284,285,287,309,333,334,335,336,338,340,342,345,347,348,353,356,357,367,368,371,372,375,381,382,385,406,407,410,417,421,431,435,437,441,442,444,447,449,453,471,477,491,494,499,517,521,525,536,542,543,549,553,554,557,564,565,566,568,571,572,574,575,579,580,583,585,590,595,596,598,600,604,605,607,609,611,615,618,619,620,621,623,624,627,633,635,638,640,641,642,652,656,661,662,663,664,665,667,669,672,673,678,679,680,681,682,685,689,690,691,693,694,695,697,698,699,700,701,702,705,706,709,710,711,712,713,777,798,799,819,820,840,841,861,862 +0397_00155 10,11,12,13,19,20,21,116,119,144,145,179,180,183,185,186,187,193,200,284,285,287,309,333,334,335,336,338,340,342,345,347,353,367,375,381,406,407,417,421,431,433,435,441,442,444,447,453,491,517,525,536,554,557,568,572,574,580,582,583,595,600,615,618,620,638,640,641,642,643,661,663,664,667,668,672,673,679,680,681,685,687,689,690,693,697,698,699,700,705,709,710,711,712,713,777,778,798,799,819,820,840,861 +0397_00156 10,11,12,13,19,20,21,116,119,144,147,179,180,182,186,256,257,258,259,260,284,285,287,333,334,338,340,342,345,347,353,356,357,367,371,372,375,381,382,383,385,386,406,410,417,421,431,433,435,437,441,442,444,447,449,453,463,471,477,491,494,499,517,521,525,536,538,542,543,545,549,553,554,557,565,566,568,571,574,575,576,579,580,582,583,585,589,590,595,596,598,600,604,605,606,607,609,615,619,620,621,623,624,626,627,631,633,635,638,640,641,642,643,652,654,656,661,663,665,667,669,672,673,678,679,680,681,685,689,690,691,693,694,695,697,698,699,700,701,702,705,706,707,709,710,711,715,735,736,741,757,762,778,798,799,804,820,825 +0397_00161 10,11,12,13,19,20,21,144,150,179,180,186,187,284,285,287,309,333,334,335,336,340,342,345,347,353,367,375,381,406,407,417,421,431,435,441,442,444,447,453,477,491,499,517,525,536,554,557,565,572,574,583,595,600,618,620,638,640,641,642,661,665,667,672,673,679,680,681,689,690,697,698,699,700,709,710,711,712,713,778,798,799,819,820 +0397_00165 10,11,12,13,19,20,21,116,119,144,145,179,180,183,185,186,187,193,200,284,285,287,309,333,334,335,336,338,340,342,345,347,353,367,375,381,406,407,417,421,431,433,435,441,442,444,447,453,491,517,525,536,554,557,568,572,574,580,582,583,595,600,615,618,620,638,640,641,642,643,661,663,664,667,668,672,673,679,680,681,685,687,689,690,691,693,694,697,698,699,700,701,702,705,706,709,710,711,712,713,777,778,798,799,804,819,820,825,840,861 +0397_00166 10,11,12,13,14,19,20,21,22,144,145,150,151,179,180,182,186,187,189,193,194,196,200,207,284,285,287,309,333,334,335,336,338,340,342,345,347,348,353,367,368,375,381,406,407,417,421,431,435,441,442,444,447,453,491,525,554,557,564,568,572,574,583,595,600,611,615,618,620,638,640,641,642,661,662,663,664,667,672,679,680,681,682,689,690,691,697,698,699,700,701,702,709,710,711,712,713,777,778,798,799,819,820,840,841,846,861,862 +0397_00168 10,11,12,19,20,179,180,185,186,256,284,285,287,333,334,340,342,345,347,353,356,357,367,371,372,375,381,385,406,417,421,431,435,441,442,444,447,453,471,477,491,499,517,521,525,553,554,557,565,571,574,579,583,585,595,596,600,604,609,615,619,620,635,638,640,641,642,661,665,667,669,672,678,679,680,689,709,710,711 +0397_00170 10,11,12,13,19,20,21,116,119,144,147,179,180,182,186,256,257,258,259,260,284,285,287,333,334,338,340,342,345,347,353,356,357,367,371,372,375,381,382,383,385,386,406,410,417,421,431,433,435,437,441,442,444,447,449,453,463,471,477,491,494,499,517,521,525,536,538,542,543,545,549,553,554,557,565,566,568,571,574,575,576,579,580,582,583,585,589,590,595,596,598,604,605,606,607,609,615,619,620,621,623,624,626,627,631,633,635,638,640,641,642,643,652,654,656,661,663,665,667,669,672,673,678,679,680,681,682,685,687,689,690,691,693,694,695,697,698,699,700,701,702,705,706,707,709,710,711,715,720,735,736,741,757,762,778,783,798,799,804,820,825 +0397_00179 10,11,12,13,19,20,21,179,180,185,186,187,193,256,258,284,285,287,309,333,334,340,342,345,347,353,356,357,367,371,372,375,382,383,385,406,407,417,421,431,433,435,442,444,447,471,477,491,494,499,517,521,525,536,542,543,549,553,554,557,565,566,571,574,575,576,579,580,582,583,585,590,591,595,596,598,600,604,605,607,609,615,618,619,620,621,624,626,627,633,635,638,640,641,642,643,652,654,656,661,665,667,668,669,672,678,679,680,681,685,689,690,691,693,694,697,698,699,701,702,705,706,709,710,711,715,741,757,778,804,820 +0397_00180 10,11,12,13,19,20,21,179,180,256,284,285,287,309,333,334,340,342,345,347,353,356,357,367,371,372,375,382,383,385,406,407,417,421,431,433,435,442,444,447,471,477,491,499,517,521,525,536,542,543,545,549,553,557,565,566,568,571,572,574,575,579,580,582,583,585,590,591,595,596,600,604,605,607,609,618,619,620,627,631,632,635,638,641,642,643,652,656,661,663,664,665,667,668,669,678,679,680,681,685,689,690,693,697,698,699,700,705,709,710,711,715,736,762,778,799,825 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10,11,12,13,14,19,20,21,22,179,180,182,183,186,187,193,194,200,201,207,284,285,287,309,333,334,335,336,340,342,345,347,348,353,367,368,375,381,406,407,417,421,431,435,441,442,444,447,453,491,525,536,557,564,568,572,580,582,583,600,611,615,618,638,640,641,643,661,662,663,664,679,680,681,682,685,689,690,691,693,697,698,699,700,701,702,705,709,710,711,712,713,777,778,798,799,819,820 +0397_00188 10,11,12,19,284,285,287,333,334,345,347,353,367,375,417,421,431,435,437,442,444,447,449,491,525,554,557,583,600,641,661,672,679 +0397_00189 10,11,12,13,14,19,20,21,22,144,145,150,151,179,180,182,186,187,189,193,194,196,200,207,284,285,287,309,333,334,335,336,338,340,342,345,347,348,353,367,368,375,381,406,407,417,421,431,435,441,442,444,447,453,491,525,554,557,564,568,572,574,583,595,600,611,615,618,620,638,640,641,661,662,663,664,667,672,679,680,681,682,689,690,691,697,698,699,700,701,702,709,710,711,712,713,777,778,798,799,819,820,840,841,861,862 +0397_00190 10,11,12,13,19,20,21,116,119,144,147,179,180,182,186,187,193,214,220,256,257,284,285,287,333,334,335,336,338,340,342,345,347,353,356,357,367,371,372,375,381,382,385,406,410,417,421,431,433,435,437,441,442,444,447,449,453,463,471,477,491,494,499,517,521,525,536,538,542,543,549,553,554,557,565,566,568,571,574,575,576,580,582,583,590,595,596,598,600,605,606,607,609,615,620,621,624,627,633,635,638,640,641,642,643,652,656,661,663,667,669,672,673,679,680,681,682,685,687,689,690,691,693,694,695,697,698,699,700,701,702,705,706,707,709,710,711,712,713,777,798,799,819,820 +0397_00191 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10,11,12,13,19,20,144,150,179,180,186,187,284,285,287,309,333,334,335,336,345,347,353,367,375,381,406,407,417,421,431,435,441,442,444,447,453,491,525,536,554,557,572,574,580,583,595,600,615,618,620,638,641,661,667,672,673,679,680,681,685,689,690,693,697,698,699,700,705,709,710,711,712,713,798,819 +0397_00196 10,11,12,13,19,20,21,144,147,151,154,179,180,186,187,256,257,284,285,287,309,333,334,335,336,338,340,342,345,347,353,356,357,367,371,372,375,381,382,385,406,407,410,417,421,431,435,437,441,442,444,447,449,453,471,477,491,494,499,517,521,525,536,542,543,549,553,554,557,565,566,571,574,575,580,583,590,595,596,598,600,605,607,609,615,618,620,621,624,627,633,635,638,641,642,652,656,661,667,669,672,673,679,680,681,682,685,687,689,690,691,693,694,697,698,699,700,701,702,705,706,709,710,711,712,713,777,778,783,798,799,819,820 +0397_00199 10,11,12,13,14,19,20,21,22,179,180,182,183,186,187,189,193,194,200,201,207,284,285,287,309,333,334,335,336,340,342,345,347,348,353,367,368,375,381,406,407,417,421,431,435,441,442,444,447,453,491,525,536,557,564,568,572,580,583,600,611,615,618,638,640,641,661,662,663,664,679,680,681,682,685,689,690,691,693,697,698,699,700,701,702,705,709,710,711,712,713,777,778,798,799,819,820 +0397_00201 10,11,12,13,14,19,20,21,22,144,145,150,151,179,180,182,186,187,189,193,194,196,200,207,284,285,287,309,333,334,335,336,338,340,342,345,347,348,353,367,368,375,381,406,407,417,421,431,435,441,442,444,447,453,491,525,554,557,564,568,572,574,583,595,600,611,615,618,620,638,640,641,661,662,663,664,667,672,679,680,681,682,689,690,691,697,698,699,700,701,702,709,710,711,712,713,777,778,798,799,819,820,840,841,861,862 +0397_00202 10,11,12,19,20,144,147,249,253,284,285,287,333,334,336,340,342,345,347,353,367,375,381,406,417,421,431,435,441,442,444,447,453,491,525,536,554,557,574,580,583,595,600,615,620,638,641,642,661,667,673,679,680,681,685,687,689,690,693,699,705,709,710,711 +0397_00206 10,11,12,19,179,180,186,187,256,258,284,285,287,333,334,342,345,353,356,357,371,372,385,417,421,431,433,435,442,444,447,471,491,494,517,521,525,536,553,554,557,565,571,579,580,583,585,596,598,600,604,609,619,624,635,641,661,665,669,672,673,678,679,680,685,689,693,697,705,709,710,711 +0397_00207 10,11,12,19,20,144,145,147,151,214,215,284,285,287,333,334,336,340,342,345,347,353,367,381,406,417,421,431,441,442,444,447,453,491,536,554,557,574,580,583,595,600,615,638,641,642,667,673,680,681,685,687,689,690,693,697,698,699,700,705,709,710,711,713,861 +0397_00208 10,11,12,13,19,20,144,150,179,180,183,186,187,193,256,258,284,285,287,333,334,336,342,345,347,353,356,357,367,371,372,375,385,386,406,417,421,431,433,435,442,444,447,471,477,491,494,499,517,521,525,536,549,553,554,557,565,571,574,575,579,580,583,585,595,596,598,600,604,605,609,615,619,620,624,635,638,641,642,656,661,665,667,669,672,678,679,680,681,685,687,689,690,693,694,697,698,699,700,705,709,710,711,713,714,735,756,777,798,819 +0397_00209 10,11,12,13,19,20,21,179,180,256,284,285,287,309,333,334,340,342,345,347,353,356,357,367,371,372,375,382,383,385,406,407,417,421,431,433,435,442,444,447,471,477,491,499,517,521,525,536,542,543,545,549,553,557,565,566,568,571,572,574,575,579,580,582,583,585,590,591,595,596,600,604,605,607,609,618,619,620,627,631,632,635,638,641,642,643,652,656,661,663,664,665,667,668,669,678,679,680,681,685,689,690,693,697,698,699,700,705,709,710,711,715,736,762,778,799,825 +0397_00210 10,11,12,13,19,20,21,116,119,144,147,179,180,182,186,256,257,258,259,260,284,285,287,333,334,338,340,342,345,347,353,356,357,367,371,372,375,381,382,383,385,386,406,410,417,421,431,433,435,437,441,442,444,447,449,453,471,477,491,494,499,517,521,525,536,542,543,549,553,554,557,565,566,571,574,575,576,579,580,582,583,585,589,590,595,596,598,600,604,605,607,609,615,619,620,621,623,624,626,627,633,635,638,640,641,642,643,652,654,656,661,665,667,669,672,673,678,679,680,681,682,685,687,689,690,691,693,694,695,697,698,699,700,701,702,705,706,707,709,710,711,715,735,741,757,778,798,804,820 +0397_00212 10,11,12,13,19,20,144,145,179,180,183,186,187,193,284,285,287,333,334,335,336,342,345,353,375,417,421,431,433,435,442,444,447,491,525,536,554,557,580,583,600,641,661,672,673,679,680,685,689,693,697,698,705,709,710,711,712,713,777,798,819,861 +0397_00213 10,11,12,13,19,20,179,180,256,284,285,287,309,333,334,342,345,353,356,357,367,371,372,375,382,383,385,406,407,417,421,431,433,435,442,444,447,471,477,491,499,517,521,525,536,542,543,545,549,553,554,557,565,566,568,571,574,575,579,580,583,585,590,591,595,596,600,604,605,607,609,618,619,620,627,631,632,635,638,641,642,652,656,661,663,664,665,667,668,669,672,673,678,679,680,681,685,689,690,693,697,699,700,705,709,710,711,715,736,762,778,799,825 +0397_00215 10,11,12,13,14,19,20,21,22,23,144,145,147,151,179,180,182,183,186,187,189,193,196,200,203,207,284,285,287,309,333,334,335,336,340,342,345,347,348,353,367,368,375,381,406,407,417,431,435,442,447,491,525,557,564,568,572,583,600,611,615,618,638,640,641,642,661,662,663,664,679,680,681,682,689,690,691,697,698,699,700,701,702,709,710,711,712,713,777,778,798,804,819,820,840,841,861,862 +0397_00217 10,11,12,13,14,19,20,21,22,23,144,145,147,151,179,180,182,183,186,187,189,193,196,200,203,207,284,285,287,309,333,334,335,336,340,342,345,347,348,353,367,368,375,381,406,407,417,431,435,442,447,491,525,557,564,568,572,583,600,611,615,618,638,640,641,642,661,662,663,664,679,680,681,682,689,690,691,697,698,699,700,701,702,709,710,711,712,713,777,778,798,819,840,841,861,862 +0397_00219 10,11,12,13,19,20,144,150,179,180,183,186,190,193,256,284,285,287,333,334,335,336,342,345,347,353,356,357,367,371,372,375,385,406,417,421,431,433,435,442,444,447,471,477,491,494,499,517,521,525,536,549,553,554,557,565,571,574,575,579,580,583,585,595,596,598,604,605,609,615,619,620,624,635,638,641,642,656,661,665,667,669,672,678,679,680,681,685,687,689,690,693,694,697,698,699,700,705,709,710,711,712,713,714,735,756,777,798,819 +0397_00222 10,11,12,13,19,20,21,179,180,183,186,187,193,194,200,201,207,284,285,287,309,333,334,335,336,340,342,345,347,353,367,375,381,407,417,421,431,435,441,442,444,447,453,491,525,536,557,572,580,583,600,618,638,640,641,661,679,680,681,685,689,690,693,697,698,699,700,705,709,710,711,712,713,777,778,798,799,819,820 +0397_00223 10,11,12,13,19,20,21,179,180,183,186,187,193,194,200,201,207,284,285,287,309,333,334,335,336,340,342,345,347,353,367,375,381,407,417,421,431,435,441,442,444,447,453,491,525,536,557,572,580,582,583,600,618,638,640,641,643,661,679,680,681,685,689,690,693,697,698,699,700,705,709,710,711,712,713,777,778,798,799,819,820 +0397_00224 10,11,12,19,20,144,148,179,180,284,285,287,309,333,334,336,345,353,375,381,407,417,421,431,435,441,442,444,447,453,491,525,536,554,557,574,583,600,618,620,641,661,668,672,673,679,680,689,697,698,709,710,711,713,777,798,819 +0397_00226 10,11,12,13,19,20,21,179,180,256,284,285,287,309,333,334,340,342,345,347,353,356,357,367,371,372,375,382,383,385,406,407,417,421,431,433,435,442,444,447,471,477,491,499,517,521,525,536,542,543,545,549,553,557,565,566,568,571,572,574,575,579,580,582,583,585,590,591,595,596,600,604,605,607,609,618,619,620,627,631,632,635,638,641,642,643,652,656,661,663,664,665,667,668,669,678,679,680,681,685,689,690,693,697,698,699,700,705,709,710,711,715,736,762,778,799,825 +0397_00228 10,11,12,13,19,20,21,179,180,183,186,187,193,194,200,201,207,284,285,287,309,333,334,335,336,340,342,345,347,353,367,375,381,407,417,421,431,433,435,441,442,444,447,453,491,525,536,554,557,572,580,583,600,618,638,641,661,672,679,680,681,685,689,690,693,697,698,699,700,705,709,710,711,712,713,777,778,798,799,819,820 +0397_00229 10,11,12,13,14,19,20,21,22,144,145,147,151,179,180,182,183,186,187,189,193,200,207,284,285,287,309,333,334,335,336,340,342,345,347,348,353,367,368,375,381,406,407,417,431,435,442,447,491,525,557,564,568,572,583,600,611,615,618,638,640,641,642,661,662,663,664,679,680,681,682,689,690,691,697,698,699,700,701,702,709,710,711,712,713,777,778,798,819,840,841,861,862 +0397_00231 10,11,12,13,19,20,21,144,145,147,151,179,180,182,183,186,187,193,200,284,285,287,309,333,334,335,336,340,342,345,347,353,367,375,381,406,407,417,431,435,442,447,491,525,557,564,572,583,600,611,615,618,638,640,641,642,661,662,679,680,681,682,689,690,691,697,698,699,700,701,702,709,710,711,712,713,777,778,798,804,819,820,840,841,861,862 +0397_00233 10,11,12,13,19,20,21,144,147,179,180,182,186,256,257,258,259,260,284,285,287,333,334,342,345,347,353,356,357,367,371,372,375,381,382,383,385,386,406,410,417,421,431,433,435,437,441,442,444,447,449,453,463,471,477,491,494,499,517,521,525,536,538,542,543,545,549,553,554,557,565,566,568,571,574,575,576,579,580,582,583,585,589,590,595,596,598,600,604,605,606,607,609,615,619,620,621,623,624,626,627,631,633,635,638,640,641,642,643,652,654,656,661,663,665,667,669,672,673,678,679,680,681,685,689,690,691,693,694,695,697,698,699,700,701,702,705,706,707,709,710,711,715,735,736,741,757,762,778,798,799,804,820,825 +0397_00235 10,11,12,13,19,20,21,144,147,179,180,182,186,256,257,258,259,260,284,285,287,333,334,342,345,347,353,356,357,367,371,372,375,381,382,383,385,386,406,410,417,421,431,433,435,437,441,442,444,447,449,453,471,477,491,494,499,517,521,525,536,542,543,549,553,554,557,565,566,571,574,575,576,579,580,582,583,585,589,590,595,596,598,600,604,605,607,609,615,619,620,621,623,624,626,627,633,635,638,640,641,642,643,652,654,656,661,665,667,669,672,673,678,679,680,681,682,685,687,689,690,691,693,694,695,697,698,699,700,701,702,705,706,707,709,710,711,715,735,741,757,778,798,804,820 +0397_00238 10,11,12,13,19,20,144,145,179,180,186,187,193,194,200,201,284,285,287,309,333,334,335,336,340,342,345,347,353,367,375,381,407,417,421,431,441,442,444,447,453,491,536,557,572,580,583,600,618,638,641,680,681,685,689,690,693,697,698,699,700,705,709,710,711,712,713,777,778,798,799,819,820,840,861 +0397_00239 10,11,12,13,19,20,179,180,183,186,187,193,194,200,201,207,284,285,287,309,333,334,335,336,340,342,345,347,353,367,375,381,407,417,421,431,435,441,442,444,447,453,491,525,536,557,572,580,583,600,618,638,641,661,679,680,681,685,689,690,693,697,698,699,700,705,709,710,711,712,713,777,778,798,799,819,820 +0397_00240 10,11,12,13,19,20,179,180,183,186,187,193,194,200,201,207,284,285,287,309,333,334,335,336,340,342,345,347,353,367,375,381,407,417,421,431,435,441,442,444,447,453,491,525,536,557,572,580,583,600,618,638,641,661,679,680,681,685,689,690,693,697,698,699,700,705,709,710,711,712,713,777,778,798,799,819,820 +0397_00241 10,11,12,13,19,20,179,180,183,185,186,193,256,284,285,287,309,333,334,336,338,342,345,353,356,357,371,372,375,382,383,385,406,407,417,431,435,442,447,471,477,491,499,521,525,542,543,549,553,557,565,566,571,574,575,576,579,583,585,590,591,595,596,600,604,605,607,609,615,618,619,620,621,627,633,635,638,640,641,642,652,654,656,661,665,667,668,669,678,679,680,681,689,690,691,697,698,699,700,701,702,709,710,711,713,714,736,741,757,777,799,804,820 +0397_00242 10,11,12,13,19,20,179,180,256,284,285,287,309,333,334,342,345,353,356,357,371,372,375,382,383,385,407,417,431,435,442,447,471,491,499,517,521,525,542,543,545,549,553,557,565,568,571,574,575,579,583,585,591,596,600,604,607,609,618,619,620,632,635,638,641,642,652,656,661,664,665,668,669,678,679,680,681,689,690,697,698,699,700,709,710,711,736,757,762,799,820,825 +0397_00243 10,11,12,13,19,20,179,180,183,186,187,193,194,200,201,207,284,285,287,309,333,334,335,336,340,342,345,347,353,367,375,407,417,431,435,442,447,491,525,557,572,583,600,618,638,641,661,679,680,681,689,690,697,698,699,700,709,710,711,712,713,777,778,798,799,819,820 +0397_00244 10,11,12,13,19,144,145,179,180,183,186,187,193,284,285,287,309,333,334,335,336,340,342,345,347,353,367,375,407,417,431,435,442,447,491,525,557,572,583,600,618,638,641,642,661,679,680,681,689,690,697,698,699,700,709,710,711,712,713,777,778,798,819,840,861 +0397_00245 10,11,12,13,19,20,179,180,256,284,285,287,309,333,334,342,345,353,356,357,371,372,375,382,383,385,407,417,431,435,442,447,471,491,499,517,521,525,542,543,545,549,553,557,565,568,571,574,575,579,583,585,591,596,600,604,607,609,618,619,620,632,635,638,641,642,652,656,661,664,665,668,669,678,679,680,681,689,690,697,698,699,700,709,710,711,736,757,762,799,820,825 +0397_00246 10,11,12,13,19,20,144,145,147,151,179,180,182,183,186,187,193,200,284,285,287,309,333,334,335,336,340,342,345,347,353,367,375,381,406,407,417,431,435,442,447,491,525,557,564,572,583,600,611,615,618,638,641,642,661,662,679,680,681,682,689,690,691,697,698,699,700,701,702,709,710,711,712,713,777,778,798,819,840,841,861,862 +0397_00247 10,11,12,13,19,20,144,145,147,151,179,180,182,183,186,187,193,200,284,285,287,309,333,334,335,336,340,342,345,347,353,367,375,381,406,407,417,431,435,442,447,491,525,557,564,572,583,600,611,615,618,638,641,642,661,662,679,680,681,682,689,690,691,697,698,699,700,701,702,709,710,711,712,713,777,778,798,819,840,841,861,862 +0397_00248 10,11,12,13,19,20,144,145,147,151,179,180,182,186,187,193,194,200,284,285,287,309,333,334,335,336,340,342,345,347,353,367,375,381,406,407,564,572,583,611,615,618,638,662,680,681,682,689,690,691,697,698,699,700,701,702,709,710,711,712,713,777,778,798,799,819,840,841,861,862 +0397_00249 10,11,12,13,19,20,144,145,147,151,179,180,182,186,187,193,194,200,284,285,287,309,333,334,335,336,340,342,345,347,353,367,375,381,406,407,564,572,583,611,615,618,638,662,680,681,682,689,690,691,697,698,699,700,701,702,709,710,711,712,713,777,778,798,799,819,840,841,861,862 +0397_00251 10,11,12,13,19,20,179,180,256,284,285,287,309,333,334,342,345,353,356,357,371,372,375,381,382,383,385,407,417,421,431,435,441,442,444,447,453,471,491,494,499,517,521,525,536,542,543,549,553,554,557,565,571,574,575,576,579,580,582,583,585,591,596,598,600,604,607,609,618,619,620,624,626,635,638,640,641,642,643,652,656,661,665,668,669,672,678,679,680,681,685,689,690,693,697,698,699,700,705,709,710,711,713,736,756,757,799,819,820 +0397_00252 10,11,12,13,14,19,20,21,179,180,183,186,284,285,287,309,333,334,335,336,342,345,353,375,407,417,421,431,433,435,442,444,447,491,499,525,536,554,557,580,582,583,589,600,618,638,641,643,661,672,679,680,681,685,689,690,693,694,697,698,699,700,705,709,710,711,712,713,777,798,819 +0397_00253 10,11,12,13,19,20,179,180,256,284,285,287,309,333,334,342,345,353,356,357,371,372,375,381,382,383,385,407,417,421,431,435,441,442,444,447,453,471,491,494,499,517,521,525,536,542,543,549,553,554,557,565,571,574,575,576,579,580,582,583,585,591,596,598,600,604,607,609,618,619,620,624,626,635,638,640,641,642,643,652,656,661,665,668,669,672,678,679,680,681,685,689,690,693,697,698,699,700,705,709,710,711,713,736,756,757,799,819,820 +0397_00254 10,11,12,13,19,179,180,183,186,187,193,194,200,201,207,284,285,287,309,333,334,335,336,340,342,345,347,353,367,375,407,417,431,435,442,447,491,525,557,572,583,600,618,638,641,661,679,680,681,689,690,697,698,699,700,709,710,711,712,713,777,778,798,799,819,820 +0397_00255 10,11,12,13,19,144,145,179,180,186,187,193,194,200,201,284,285,287,309,333,334,335,336,340,342,345,347,353,367,375,407,417,431,442,447,491,557,572,583,600,618,638,641,680,681,689,690,697,698,699,700,709,710,711,712,713,777,778,798,799,819,820,840,861 diff --git a/processed_data/0397/0397_gradient.tsv b/processed_data/0397/0397_gradient.tsv new file mode 100644 index 000000000..68a534a12 --- /dev/null +++ b/processed_data/0397/0397_gradient.tsv @@ -0,0 +1,4 @@ +t [min] flow rate [ml/min] A [%] B [%] +0 0.46 95 5 +30 0.46 5 95 +40 0.46 5 95 diff --git a/processed_data/0397/0397_info.tsv b/processed_data/0397/0397_info.tsv new file mode 100644 index 000000000..aef9951c3 --- /dev/null +++ b/processed_data/0397/0397_info.tsv @@ -0,0 +1,2 @@ +id url source comment authors name missing information mail +0397 10.1016/j.phytochem.2014.10.005 Submitted by Fangyuan Sun Philippe J. Eugster, Julien Boccard, Benjamin Debrus, Lise Bréant, Jean-Luc Wolfender, Sophie Martel, Pierre-Alain Carrupt ROASMI_68 diff --git a/processed_data/0397/0397_metadata.tsv b/processed_data/0397/0397_metadata.tsv new file mode 100644 index 000000000..0c845f372 --- /dev/null +++ b/processed_data/0397/0397_metadata.tsv @@ -0,0 +1,2 @@ +id column.name column.usp.code column.length column.id column.particle.size column.temperature column.flowrate column.t0 eluent.A.h2o eluent.A.meoh eluent.A.acn eluent.A.iproh eluent.A.acetone eluent.A.hex eluent.A.chcl3 eluent.A.ch2cl2 eluent.A.hept eluent.A.formic eluent.A.formic.unit eluent.A.acetic eluent.A.acetic.unit eluent.A.trifluoroacetic eluent.A.trifluoroacetic.unit eluent.A.phosphor eluent.A.phosphor.unit eluent.A.nh4ac eluent.A.nh4ac.unit eluent.A.nh4form eluent.A.nh4form.unit eluent.A.nh4carb eluent.A.nh4carb.unit eluent.A.nh4bicarb eluent.A.nh4bicarb.unit eluent.A.nh4f eluent.A.nh4f.unit eluent.A.nh4oh eluent.A.nh4oh.unit eluent.A.trieth eluent.A.trieth.unit eluent.A.triprop eluent.A.triprop.unit eluent.A.tribut eluent.A.tribut.unit eluent.A.nndimethylhex eluent.A.nndimethylhex.unit eluent.A.medronic eluent.A.medronic.unit eluent.A.pH eluent.B.h2o eluent.B.meoh eluent.B.acn eluent.B.iproh eluent.B.acetone eluent.B.hex eluent.B.chcl3 eluent.B.ch2cl2 eluent.B.hept eluent.B.formic eluent.B.formic.unit eluent.B.acetic eluent.B.acetic.unit eluent.B.trifluoroacetic eluent.B.trifluoroacetic.unit eluent.B.phosphor eluent.B.phosphor.unit eluent.B.nh4ac eluent.B.nh4ac.unit eluent.B.nh4form eluent.B.nh4form.unit eluent.B.nh4carb eluent.B.nh4carb.unit eluent.B.nh4bicarb eluent.B.nh4bicarb.unit eluent.B.nh4f eluent.B.nh4f.unit eluent.B.nh4oh eluent.B.nh4oh.unit eluent.B.trieth eluent.B.trieth.unit eluent.B.triprop eluent.B.triprop.unit eluent.B.tribut eluent.B.tribut.unit eluent.B.nndimethylhex eluent.B.nndimethylhex.unit eluent.B.medronic eluent.B.medronic.unit eluent.B.pH eluent.C.h2o eluent.C.meoh eluent.C.acn eluent.C.iproh eluent.C.acetone eluent.C.hex eluent.C.chcl3 eluent.C.ch2cl2 eluent.C.hept eluent.C.formic eluent.C.formic.unit eluent.C.acetic eluent.C.acetic.unit eluent.C.trifluoroacetic eluent.C.trifluoroacetic.unit eluent.C.phosphor eluent.C.phosphor.unit eluent.C.nh4ac eluent.C.nh4ac.unit eluent.C.nh4form eluent.C.nh4form.unit eluent.C.nh4carb eluent.C.nh4carb.unit eluent.C.nh4bicarb eluent.C.nh4bicarb.unit eluent.C.nh4f eluent.C.nh4f.unit eluent.C.nh4oh eluent.C.nh4oh.unit eluent.C.trieth eluent.C.trieth.unit eluent.C.triprop eluent.C.triprop.unit eluent.C.tribut eluent.C.tribut.unit eluent.C.nndimethylhex eluent.C.nndimethylhex.unit eluent.C.medronic eluent.C.medronic.unit eluent.C.pH eluent.D.h2o eluent.D.meoh eluent.D.acn eluent.D.iproh eluent.D.acetone eluent.D.hex eluent.D.chcl3 eluent.D.ch2cl2 eluent.D.hept eluent.D.formic eluent.D.formic.unit eluent.D.acetic eluent.D.acetic.unit eluent.D.trifluoroacetic eluent.D.trifluoroacetic.unit eluent.D.phosphor eluent.D.phosphor.unit eluent.D.nh4ac eluent.D.nh4ac.unit eluent.D.nh4form eluent.D.nh4form.unit eluent.D.nh4carb eluent.D.nh4carb.unit eluent.D.nh4bicarb eluent.D.nh4bicarb.unit eluent.D.nh4f eluent.D.nh4f.unit eluent.D.nh4oh eluent.D.nh4oh.unit eluent.D.trieth eluent.D.trieth.unit eluent.D.triprop eluent.D.triprop.unit eluent.D.tribut eluent.D.tribut.unit eluent.D.nndimethylhex eluent.D.nndimethylhex.unit eluent.D.medronic eluent.D.medronic.unit eluent.D.pH gradient.start.A gradient.start.B gradient.start.C gradient.start.D gradient.end.A gradient.end.B gradient.end.C gradient.end.D +0397 Waters ACQUITY UPLC BEH C18 L1 150 2.1 1.7 40 0.46 0.7190217391304348 100 0 0 0 0 0 0 0 0 0.1 % 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 100 0 0 0 0 0 0 0.1 % 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 95 5 0 0 5 95 0 0 diff --git a/processed_data/0397/0397_report_canonical.pdf b/processed_data/0397/0397_report_canonical.pdf new file mode 100644 index 000000000..7578cda61 Binary files /dev/null and b/processed_data/0397/0397_report_canonical.pdf differ diff --git a/processed_data/0397/0397_report_isomeric.pdf b/processed_data/0397/0397_report_isomeric.pdf new file mode 100644 index 000000000..5e98f3c1e Binary files /dev/null and b/processed_data/0397/0397_report_isomeric.pdf differ diff --git a/processed_data/0397/0397_rtdata_canonical_success.tsv b/processed_data/0397/0397_rtdata_canonical_success.tsv new file mode 100644 index 000000000..4e14d0527 --- /dev/null +++ b/processed_data/0397/0397_rtdata_canonical_success.tsv @@ -0,0 +1,256 @@ +id name formula rt smiles.std inchi.std inchikey.std classyfire.kingdom classyfire.superclass classyfire.class classyfire.subclass classyfire.level5 classyfire.level6 comment +0397_00001 C7H6O4 2.13 C1=CC(=C(C=C1C(=O)O)O)O InChI=1S/C7H6O4/c8-5-2-1-4(7(10)11)3-6(5)9/h1-3,8-9H,(H,10,11) YQUVCSBJEUQKSH-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Benzoic acids and derivatives (CHEMONTID:0000176) Hydroxybenzoic acid derivatives (CHEMONTID:0001248) NA (NA) +0397_00002 C15H16O9 2.61 C1=CC(=O)OC2=CC(=C(C=C21)OC3C(C(C(C(O3)CO)O)O)O)O InChI=1S/C15H16O9/c16-5-10-12(19)13(20)14(21)15(24-10)23-9-3-6-1-2-11(18)22-8(6)4-7(9)17/h1-4,10,12-17,19-21H,5H2 XHCADAYNFIFUHF-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Coumarins and derivatives (CHEMONTID:0000145) Coumarin glycosides (CHEMONTID:0001743) NA (NA) NA (NA) +0397_00003 C15H14O7 2.7 C1C(C(OC2=CC(=CC(=C21)O)O)C3=CC(=C(C(=C3)O)O)O)O InChI=1S/C15H14O7/c16-7-3-9(17)8-5-12(20)15(22-13(8)4-7)6-1-10(18)14(21)11(19)2-6/h1-4,12,15-21H,5H2 XMOCLSLCDHWDHP-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Flavonoids (CHEMONTID:0000334) Flavans (CHEMONTID:0000337) Flavan-3-ols (CHEMONTID:0003012) Catechins (CHEMONTID:0001584) +0397_00004 C20H20O14 2.95 C1=C(C=C(C(=C1O)O)O)C(=O)OCC2C(C(C(O2)O)(COC(=O)C3=CC(=C(C(=C3)O)O)O)O)O InChI=1S/C20H20O14/c21-9-1-7(2-10(22)14(9)25)17(28)32-5-13-16(27)20(31,19(30)34-13)6-33-18(29)8-3-11(23)15(26)12(24)4-8/h1-4,13,16,19,21-27,30-31H,5-6H2 FEPAFOYQTIEEIS-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Benzoic acids and derivatives (CHEMONTID:0000176) Hydroxybenzoic acid derivatives (CHEMONTID:0001248) Gallic acid and derivatives (CHEMONTID:0001251) +0397_00005 C7H6O3 2.96 C1=CC(=CC=C1C(=O)O)O InChI=1S/C7H6O3/c8-6-3-1-5(2-4-6)7(9)10/h1-4,8H,(H,9,10) FJKROLUGYXJWQN-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Benzoic acids and derivatives (CHEMONTID:0000176) Hydroxybenzoic acid derivatives (CHEMONTID:0001248) NA (NA) +0397_00006 C16H18O9 3.08 C1C(C(C(CC1(C(=O)O)O)OC(=O)C=CC2=CC(=C(C=C2)O)O)O)O InChI=1S/C16H18O9/c17-9-3-1-8(5-10(9)18)2-4-13(20)25-12-7-16(24,15(22)23)6-11(19)14(12)21/h1-5,11-12,14,17-19,21,24H,6-7H2,(H,22,23) CWVRJTMFETXNAD-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Alcohols and polyols (CHEMONTID:0000129) Cyclic alcohols and derivatives (CHEMONTID:0001292) Cyclitols and derivatives (CHEMONTID:0002509) +0397_00007 C15H14O6 3.1 C1C(C(OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)O InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2 PFTAWBLQPZVEMU-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Flavonoids (CHEMONTID:0000334) Flavans (CHEMONTID:0000337) Flavan-3-ols (CHEMONTID:0003012) Catechins (CHEMONTID:0001584) +0397_00008 C15H14O6 3.11 C1C(C(OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)O InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2 PFTAWBLQPZVEMU-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Flavonoids (CHEMONTID:0000334) Flavans (CHEMONTID:0000337) Flavan-3-ols (CHEMONTID:0003012) Catechins (CHEMONTID:0001584) +0397_00009 C8H6O4 3.48 C1=CC=C(C(=C1)C(=O)O)C(=O)O InChI=1S/C8H6O4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-4H,(H,9,10)(H,11,12) XNGIFLGASWRNHJ-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Benzoic acids and derivatives (CHEMONTID:0000176) Benzoic acids (CHEMONTID:0002565) NA (NA) +0397_00010 C9H8O4 3.54 C1=CC(=C(C=C1C=CC(=O)O)O)O InChI=1S/C9H8O4/c10-7-3-1-6(5-8(7)11)2-4-9(12)13/h1-5,10-11H,(H,12,13) QAIPRVGONGVQAS-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Cinnamic acids and derivatives (CHEMONTID:0000476) Hydroxycinnamic acids and derivatives (CHEMONTID:0001391) Hydroxycinnamic acids (CHEMONTID:0002503) NA (NA) +0397_00011 C16H22O10 3.54 C=CC1C(OC=C2C1(CCOC2=O)O)OC3C(C(C(C(O3)CO)O)O)O InChI=1S/C16H22O10/c1-2-7-14(24-6-8-13(21)23-4-3-16(7,8)22)26-15-12(20)11(19)10(18)9(5-17)25-15/h2,6-7,9-12,14-15,17-20,22H,1,3-5H2 HEYZWPRKKUGDCR-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbohydrates and carbohydrate conjugates (CHEMONTID:0000011) Glycosyl compounds (CHEMONTID:0002105) O-glycosyl compounds (CHEMONTID:0002207) +0397_00012 C30H26O12 3.57 C1C(C(OC2=C1C(=CC(=C2C3C(C(OC4=CC(=CC(=C34)O)O)C5=CC(=C(C=C5)O)O)O)O)O)C6=CC(=C(C=C6)O)O)O InChI=1S/C30H26O12/c31-13-7-20(37)24-23(8-13)41-29(12-2-4-16(33)19(36)6-12)27(40)26(24)25-21(38)10-17(34)14-9-22(39)28(42-30(14)25)11-1-3-15(32)18(35)5-11/h1-8,10,22,26-29,31-40H,9H2 XFZJEEAOWLFHDH-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Flavonoids (CHEMONTID:0000334) Biflavonoids and polyflavonoids (CHEMONTID:0001586) NA (NA) NA (NA) +0397_00013 C8H8O4 3.58 COC1=C(C=CC(=C1)C(=O)O)O InChI=1S/C8H8O4/c1-12-7-4-5(8(10)11)2-3-6(7)9/h2-4,9H,1H3,(H,10,11) WKOLLVMJNQIZCI-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Benzoic acids and derivatives (CHEMONTID:0000176) Methoxybenzoic acids and derivatives (CHEMONTID:0002344) M-methoxybenzoic acids and derivatives (CHEMONTID:0002347) +0397_00014 C16H18O10 3.67 COC1=C(C(=C2C(=C1)C=CC(=O)O2)OC3C(C(C(C(O3)CO)O)O)O)O InChI=1S/C16H18O10/c1-23-7-4-6-2-3-9(18)25-14(6)15(11(7)20)26-16-13(22)12(21)10(19)8(5-17)24-16/h2-4,8,10,12-13,16-17,19-22H,5H2,1H3 CRSFLLTWRCYNNX-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Coumarins and derivatives (CHEMONTID:0000145) Coumarin glycosides (CHEMONTID:0001743) NA (NA) NA (NA) +0397_00015 C7H6O3 3.86 C1=CC(=CC(=C1)O)C(=O)O InChI=1S/C7H6O3/c8-6-3-1-2-5(4-6)7(9)10/h1-4,8H,(H,9,10) IJFXRHURBJZNAO-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Benzoic acids and derivatives (CHEMONTID:0000176) Hydroxybenzoic acid derivatives (CHEMONTID:0001248) NA (NA) +0397_00016 C9H10O5 3.87 COC1=CC(=CC(=C1O)OC)C(=O)O InChI=1S/C9H10O5/c1-13-6-3-5(9(11)12)4-7(14-2)8(6)10/h3-4,10H,1-2H3,(H,11,12) JMSVCTWVEWCHDZ-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Benzoic acids and derivatives (CHEMONTID:0000176) Hydroxybenzoic acid derivatives (CHEMONTID:0001248) Gallic acid and derivatives (CHEMONTID:0001251) +0397_00017 C8H8O3 3.95 C1=CC(=CC(=C1)O)CC(=O)O InChI=1S/C8H8O3/c9-7-3-1-2-6(4-7)5-8(10)11/h1-4,9H,5H2,(H,10,11) FVMDYYGIDFPZAX-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Phenols (CHEMONTID:0000134) 1-hydroxy-4-unsubstituted benzenoids (CHEMONTID:0004647) NA (NA) NA (NA) +0397_00018 C15H14O6 3.96 C1C(C(OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)O InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2 PFTAWBLQPZVEMU-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Flavonoids (CHEMONTID:0000334) Flavans (CHEMONTID:0000337) Flavan-3-ols (CHEMONTID:0003012) Catechins (CHEMONTID:0001584) +0397_00019 C17H24N2O4 3.97 CC(C)(C)OC(=O)N1CCC(C1N)C(=O)OCC2=CC=CC=C2 InChI=1S/C17H24N2O4/c1-17(2,3)23-16(21)19-10-9-13(14(19)18)15(20)22-11-12-7-5-4-6-8-12/h4-8,13-14H,9-11,18H2,1-3H3 MWWOMPCCBLHWMK-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Beta amino acids and derivatives (CHEMONTID:0001878) +0397_00020 C9H10O4 3.98 COC1=C(C=CC(=C1)CC(=O)O)O InChI=1S/C9H10O4/c1-13-8-4-6(5-9(11)12)2-3-7(8)10/h2-4,10H,5H2,1H3,(H,11,12) QRMZSPFSDQBLIX-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Phenols (CHEMONTID:0000134) Methoxyphenols (CHEMONTID:0000190) NA (NA) NA (NA) +0397_00021 C10H12O4 4.07 CC12C3CCC(C1(C(=O)OC2=O)C)O3 InChI=1S/C10H12O4/c1-9-5-3-4-6(13-5)10(9,2)8(12)14-7(9)11/h5-6H,3-4H2,1-2H3 DHZBEENLJMYSHQ-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Furofurans (CHEMONTID:0001816) NA (NA) NA (NA) NA (NA) +0397_00022 C16H20O9 4.08 C=CC1C(OC=C2C1=CCOC2=O)OC3C(C(C(C(O3)CO)O)O)O InChI=1S/C16H20O9/c1-2-7-8-3-4-22-14(21)9(8)6-23-15(7)25-16-13(20)12(19)11(18)10(5-17)24-16/h2-3,6-7,10-13,15-20H,1,4-5H2 DUAGQYUORDTXOR-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbohydrates and carbohydrate conjugates (CHEMONTID:0000011) Glycosyl compounds (CHEMONTID:0002105) O-glycosyl compounds (CHEMONTID:0002207) +0397_00023 C17H26O10 4.08 CC1C(CC2C1C(OC=C2C(=O)OC)OC3C(C(C(C(O3)CO)O)O)O)O InChI=1S/C17H26O10/c1-6-9(19)3-7-8(15(23)24-2)5-25-16(11(6)7)27-17-14(22)13(21)12(20)10(4-18)26-17/h5-7,9-14,16-22H,3-4H2,1-2H3 AMBQHHVBBHTQBF-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Prenol lipids (CHEMONTID:0000259) Terpene glycosides (CHEMONTID:0002049) Iridoid O-glycosides (CHEMONTID:0004081) NA (NA) +0397_00024 C15H20O8 4.11 CC1CC(C2(C13CC(C(C24COC4=O)(C)O)OC(=O)C3O)O)O InChI=1S/C15H20O8/c1-6-3-7(16)15(21)13(6)4-8(23-10(18)9(13)17)12(2,20)14(15)5-22-11(14)19/h6-9,16-17,20-21H,3-5H2,1-2H3 GEVWHIDSUOMVRI-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Prenol lipids (CHEMONTID:0000259) Terpene lactones (CHEMONTID:0001283) NA (NA) NA (NA) +0397_00025 C17H24O10 4.2 CC1CC(=O)C2C1C(OC=C2C(=O)OC)OC3C(C(C(C(O3)CO)O)O)O InChI=1S/C17H24O10/c1-6-3-8(19)11-7(15(23)24-2)5-25-16(10(6)11)27-17-14(22)13(21)12(20)9(4-18)26-17/h5-6,9-14,16-18,20-22H,3-4H2,1-2H3 HLXRWTJXGMHOFN-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Prenol lipids (CHEMONTID:0000259) Terpene glycosides (CHEMONTID:0002049) Iridoid O-glycosides (CHEMONTID:0004081) NA (NA) +0397_00026 C16H22O9 4.2 C=CC1C2CCOC(=O)C2=COC1OC3C(C(C(C(O3)CO)O)O)O InChI=1S/C16H22O9/c1-2-7-8-3-4-22-14(21)9(8)6-23-15(7)25-16-13(20)12(19)11(18)10(5-17)24-16/h2,6-8,10-13,15-20H,1,3-5H2 VSJGJMKGNMDJCI-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbohydrates and carbohydrate conjugates (CHEMONTID:0000011) Glycosyl compounds (CHEMONTID:0002105) O-glycosyl compounds (CHEMONTID:0002207) +0397_00027 C25H24O12 4.21 C1C(C(C(CC1(C(=O)O)OC(=O)C=CC2=CC(=C(C=C2)O)O)OC(=O)C=CC3=CC(=C(C=C3)O)O)O)O InChI=1S/C25H24O12/c26-15-5-1-13(9-17(15)28)3-7-21(31)36-20-12-25(24(34)35,11-19(30)23(20)33)37-22(32)8-4-14-2-6-16(27)18(29)10-14/h1-10,19-20,23,26-30,33H,11-12H2,(H,34,35) YDDUMTOHNYZQPO-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Alcohols and polyols (CHEMONTID:0000129) Cyclic alcohols and derivatives (CHEMONTID:0001292) Cyclitols and derivatives (CHEMONTID:0002509) +0397_00028 C29H44O12 4.25 CC1C(C(C(C(O1)OC2CC(C3(C4C(CCC3(C2)O)C5(CCC(C5(CC4O)C)C6=CC(=O)OC6)O)CO)O)O)O)O InChI=1S/C29H44O12/c1-13-22(34)23(35)24(36)25(40-13)41-15-8-19(32)28(12-30)21-17(3-5-27(28,37)9-15)29(38)6-4-16(14-7-20(33)39-11-14)26(29,2)10-18(21)31/h7,13,15-19,21-25,30-32,34-38H,3-6,8-12H2,1-2H3 LPMXVESGRSUGHW-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Steroids and steroid derivatives (CHEMONTID:0000258) Steroid lactones (CHEMONTID:0001125) Cardenolides and derivatives (CHEMONTID:0001555) Cardenolide glycosides and derivatives (CHEMONTID:0001559) +0397_00029 C10H8O5 4.35 COC1=C(C(=C2C(=C1)C=CC(=O)O2)O)O InChI=1S/C10H8O5/c1-14-6-4-5-2-3-7(11)15-10(5)9(13)8(6)12/h2-4,12-13H,1H3 HAVWRBANWNTOJX-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Coumarins and derivatives (CHEMONTID:0000145) Hydroxycoumarins (CHEMONTID:0002908) 7,8-dihydroxycoumarins (CHEMONTID:0002644) NA (NA) +0397_00030 C27H30O15 4.51 C1=CC(=CC=C1C2=CC(=O)C3=C(C(=C(C=C3O2)OC4C(C(C(C(O4)CO)O)O)O)C5C(C(C(C(O5)CO)O)O)O)O)O InChI=1S/C27H30O15/c28-7-15-19(32)22(35)24(37)26(40-15)18-14(41-27-25(38)23(36)20(33)16(8-29)42-27)6-13-17(21(18)34)11(31)5-12(39-13)9-1-3-10(30)4-2-9/h1-6,15-16,19-20,22-30,32-38H,7-8H2 HGUVPEBGCAVWID-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Flavonoids (CHEMONTID:0000334) Flavonoid glycosides (CHEMONTID:0001111) Flavonoid O-glycosides (CHEMONTID:0001583) Flavonoid-7-O-glycosides (CHEMONTID:0003533) +0397_00031 C21H20O11 4.65 C1=CC(=C(C=C1C2=CC(=O)C3=C(O2)C=C(C(=C3O)C4C(C(C(C(O4)CO)O)O)O)O)O)O InChI=1S/C21H20O11/c22-6-14-17(27)19(29)20(30)21(32-14)16-11(26)5-13-15(18(16)28)10(25)4-12(31-13)7-1-2-8(23)9(24)3-7/h1-5,14,17,19-24,26-30H,6H2 ODBRNZZJSYPIDI-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Flavonoids (CHEMONTID:0000334) Flavonoid glycosides (CHEMONTID:0001111) Flavonoid C-glycosides (CHEMONTID:0001737) NA (NA) +0397_00032 C9H8O3 4.67 C1=CC(=CC=C1C=CC(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12) NGSWKAQJJWESNS-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Cinnamic acids and derivatives (CHEMONTID:0000476) Hydroxycinnamic acids and derivatives (CHEMONTID:0001391) Hydroxycinnamic acids (CHEMONTID:0002503) NA (NA) +0397_00033 C8H8O3 4.68 COC1=C(C=CC(=C1)C=O)O InChI=1S/C8H8O3/c1-11-8-4-6(5-9)2-3-7(8)10/h2-5,10H,1H3 MWOOGOJBHIARFG-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Phenols (CHEMONTID:0000134) Methoxyphenols (CHEMONTID:0000190) NA (NA) NA (NA) +0397_00034 C21H20O12 4.85 C1=CC(=C(C=C1C2=CC(=O)C3=C(C(=C(C=C3O2)OC4C(C(C(C(O4)CO)O)O)O)O)O)O)O InChI=1S/C21H20O12/c22-6-14-17(27)19(29)20(30)21(33-14)32-13-5-12-15(18(28)16(13)26)10(25)4-11(31-12)7-1-2-8(23)9(24)3-7/h1-5,14,17,19-24,26-30H,6H2 HYPKUHLLPBGDLF-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Flavonoids (CHEMONTID:0000334) Flavonoid glycosides (CHEMONTID:0001111) Flavonoid O-glycosides (CHEMONTID:0001583) Flavonoid-7-O-glycosides (CHEMONTID:0003533) +0397_00035 C33H40O19 4.85 CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)OC5C(C(C(C(O5)C)O)O)O)C6=CC=C(C=C6)O)O)O)O)O)O)O InChI=1S/C33H40O19/c1-10-19(36)23(40)26(43)31(47-10)46-9-17-21(38)25(42)28(45)33(51-17)52-30-22(39)18-15(35)7-14(49-32-27(44)24(41)20(37)11(2)48-32)8-16(18)50-29(30)12-3-5-13(34)6-4-12/h3-8,10-11,17,19-21,23-28,31-38,40-45H,9H2,1-2H3 PEFASEPMJYRQBW-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Flavonoids (CHEMONTID:0000334) Flavonoid glycosides (CHEMONTID:0001111) Flavonoid O-glycosides (CHEMONTID:0001583) Flavonoid-7-O-glycosides (CHEMONTID:0003533) +0397_00036 C21H20O11 4.86 C1=CC(=C(C=C1C2=CC(=O)C3=C(O2)C(=C(C=C3O)O)C4C(C(C(C(O4)CO)O)O)O)O)O InChI=1S/C21H20O11/c22-6-14-17(28)18(29)19(30)21(32-14)16-11(26)4-10(25)15-12(27)5-13(31-20(15)16)7-1-2-8(23)9(24)3-7/h1-5,14,17-19,21-26,28-30H,6H2 PLAPMLGJVGLZOV-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Flavonoids (CHEMONTID:0000334) Flavonoid glycosides (CHEMONTID:0001111) Flavonoid C-glycosides (CHEMONTID:0001737) Flavonoid 8-C-glycosides (CHEMONTID:0003535) +0397_00037 C26H28O16 4.94 C1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC(=C(C=C5)O)O)O)O)O)O)O)O InChI=1S/C26H28O16/c27-9-4-12(30)16-14(5-9)40-23(8-1-2-10(28)11(29)3-8)24(19(16)34)42-26-22(37)20(35)18(33)15(41-26)7-39-25-21(36)17(32)13(31)6-38-25/h1-5,13,15,17-18,20-22,25-33,35-37H,6-7H2 YNMFDPCLPIMRFD-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Flavonoids (CHEMONTID:0000334) Flavonoid glycosides (CHEMONTID:0001111) Flavonoid O-glycosides (CHEMONTID:0001583) Flavonoid-3-O-glycosides (CHEMONTID:0003531) +0397_00038 C21H20O11 4.96 C1=CC(=C(C=C1C2=CC(=O)C3=C(O2)C=C(C=C3OC4C(C(C(C(O4)CO)O)O)O)O)O)O InChI=1S/C21H20O11/c22-7-16-18(27)19(28)20(29)21(32-16)31-15-5-9(23)4-14-17(15)12(26)6-13(30-14)8-1-2-10(24)11(25)3-8/h1-6,16,18-25,27-29H,7H2 KBGKQZVCLWKUDQ-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Flavonoids (CHEMONTID:0000334) Flavonoid glycosides (CHEMONTID:0001111) Flavonoid O-glycosides (CHEMONTID:0001583) NA (NA) +0397_00039 C9H10O5 5.01 CCOC(=O)C1=CC(=C(C(=C1)O)O)O InChI=1S/C9H10O5/c1-2-14-9(13)5-3-6(10)8(12)7(11)4-5/h3-4,10-12H,2H2,1H3 VFPFQHQNJCMNBZ-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Benzoic acids and derivatives (CHEMONTID:0000176) Hydroxybenzoic acid derivatives (CHEMONTID:0001248) Gallic acid and derivatives (CHEMONTID:0001251) +0397_00040 C10H8O4 5.01 COC1=C(C=C2C=CC(=O)OC2=C1)O InChI=1S/C10H8O4/c1-13-9-5-8-6(4-7(9)11)2-3-10(12)14-8/h2-5,11H,1H3 SYTYLPHCLSSCOJ-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Coumarins and derivatives (CHEMONTID:0000145) Hydroxycoumarins (CHEMONTID:0002908) NA (NA) NA (NA) +0397_00041 C9H10O4 5.05 COC1=CC(=CC(=C1O)OC)C=O InChI=1S/C9H10O4/c1-12-7-3-6(5-10)4-8(13-2)9(7)11/h3-5,11H,1-2H3 KCDXJAYRVLXPFO-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Phenols (CHEMONTID:0000134) Methoxyphenols (CHEMONTID:0000190) NA (NA) NA (NA) +0397_00042 C22H26O11 5.12 C1=COC(C2C1C(C=C2COC(=O)C3=CC=C(C=C3)O)O)OC4C(C(C(C(O4)CO)O)O)O InChI=1S/C22H26O11/c23-8-15-17(26)18(27)19(28)22(32-15)33-21-16-11(7-14(25)13(16)5-6-30-21)9-31-20(29)10-1-3-12(24)4-2-10/h1-7,13-19,21-28H,8-9H2 GLACGTLACKLUJX-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Prenol lipids (CHEMONTID:0000259) Terpene glycosides (CHEMONTID:0002049) Iridoid O-glycosides (CHEMONTID:0004081) NA (NA) +0397_00043 C9H6O3 5.14 C1=CC(=CC2=C1C=CC(=O)O2)O InChI=1S/C9H6O3/c10-7-3-1-6-2-4-9(11)12-8(6)5-7/h1-5,10H ORHBXUUXSCNDEV-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Coumarins and derivatives (CHEMONTID:0000145) Hydroxycoumarins (CHEMONTID:0002908) 7-hydroxycoumarins (CHEMONTID:0002909) NA (NA) +0397_00044 C14H6O8 5.15 C1=C2C3=C(C(=C1O)O)OC(=O)C4=CC(=C(C(=C43)OC2=O)O)O InChI=1S/C14H6O8/c15-5-1-3-7-8-4(14(20)22-11(7)9(5)17)2-6(16)10(18)12(8)21-13(3)19/h1-2,15-18H AFSDNFLWKVMVRB-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Tannins (CHEMONTID:0000238) Hydrolyzable tannins (CHEMONTID:0001710) NA (NA) NA (NA) +0397_00045 C10H8O4 5.33 COC1=C(C=C2C(=C1)C=CC(=O)O2)O InChI=1S/C10H8O4/c1-13-9-4-6-2-3-10(12)14-8(6)5-7(9)11/h2-5,11H,1H3 RODXRVNMMDRFIK-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Coumarins and derivatives (CHEMONTID:0000145) Hydroxycoumarins (CHEMONTID:0002908) 7-hydroxycoumarins (CHEMONTID:0002909) NA (NA) +0397_00046 C27H30O14 5.33 CC1C(C(C(C(O1)OC2=CC=C(C=C2)C3=CC(=O)C4=C(O3)C(=C(C=C4O)O)C5C(C(C(C(O5)CO)O)O)O)O)O)O InChI=1S/C27H30O14/c1-9-19(32)21(34)24(37)27(38-9)39-11-4-2-10(3-5-11)15-7-14(31)17-12(29)6-13(30)18(25(17)40-15)26-23(36)22(35)20(33)16(8-28)41-26/h2-7,9,16,19-24,26-30,32-37H,8H2,1H3 ZIIBNXKQZAUBRD-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Flavonoids (CHEMONTID:0000334) Flavonoid glycosides (CHEMONTID:0001111) Flavonoid O-glycosides (CHEMONTID:0001583) NA (NA) +0397_00047 C10H10O4 5.36 COC1=C(C=CC(=C1)C=CC(=O)O)O InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13) KSEBMYQBYZTDHS-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Cinnamic acids and derivatives (CHEMONTID:0000476) Hydroxycinnamic acids and derivatives (CHEMONTID:0001391) Hydroxycinnamic acids (CHEMONTID:0002503) NA (NA) +0397_00048 C27H30O16 5.37 CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC(=C(C=C5)O)O)O)O)O)O)O)O InChI=1S/C27H30O16/c1-8-17(32)20(35)22(37)26(40-8)39-7-15-18(33)21(36)23(38)27(42-15)43-25-19(34)16-13(31)5-10(28)6-14(16)41-24(25)9-2-3-11(29)12(30)4-9/h2-6,8,15,17-18,20-23,26-33,35-38H,7H2,1H3 IKGXIBQEEMLURG-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Flavonoids (CHEMONTID:0000334) Flavonoid glycosides (CHEMONTID:0001111) Flavonoid O-glycosides (CHEMONTID:0001583) Flavonoid-3-O-glycosides (CHEMONTID:0003531) +0397_00049 C21H20O12 5.38 CC1C(C(C(C(O1)OC2=CC(=CC(=C2O)O)C3=C(C(=O)C4=C(C=C(C=C4O3)O)O)O)O)O)O InChI=1S/C21H20O12/c1-6-14(25)17(28)19(30)21(31-6)33-12-3-7(2-10(24)15(12)26)20-18(29)16(27)13-9(23)4-8(22)5-11(13)32-20/h2-6,14,17,19,21-26,28-30H,1H3 KPKDFSLIRPVPJF-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Flavonoids (CHEMONTID:0000334) Flavonoid glycosides (CHEMONTID:0001111) Flavonoid O-glycosides (CHEMONTID:0001583) NA (NA) +0397_00050 C27H32O15 5.41 CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3=CC(=C4C(=O)CC(OC4=C3)C5=CC(=C(C=C5)O)O)O)O)O)O)O)O)O InChI=1S/C27H32O15/c1-9-20(32)22(34)24(36)26(39-9)38-8-18-21(33)23(35)25(37)27(42-18)40-11-5-14(30)19-15(31)7-16(41-17(19)6-11)10-2-3-12(28)13(29)4-10/h2-6,9,16,18,20-30,32-37H,7-8H2,1H3 OMQADRGFMLGFJF-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Flavonoids (CHEMONTID:0000334) Flavonoid glycosides (CHEMONTID:0001111) Flavonoid O-glycosides (CHEMONTID:0001583) Flavonoid-7-O-glycosides (CHEMONTID:0003533) +0397_00051 C11H12O5 5.42 COC1=CC(=CC(=C1O)OC)C=CC(=O)O InChI=1S/C11H12O5/c1-15-8-5-7(3-4-10(12)13)6-9(16-2)11(8)14/h3-6,14H,1-2H3,(H,12,13) PCMORTLOPMLEFB-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Cinnamic acids and derivatives (CHEMONTID:0000476) Hydroxycinnamic acids and derivatives (CHEMONTID:0001391) Hydroxycinnamic acids (CHEMONTID:0002503) NA (NA) +0397_00052 C21H20O12 5.44 C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)OC4C(C(C(C(O4)CO)O)O)O)O)O InChI=1S/C21H20O12/c22-6-13-15(27)17(29)18(30)21(32-13)33-20-16(28)14-11(26)4-8(23)5-12(14)31-19(20)7-1-2-9(24)10(25)3-7/h1-5,13,15,17-18,21-27,29-30H,6H2 OVSQVDMCBVZWGM-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Flavonoids (CHEMONTID:0000334) Flavonoid glycosides (CHEMONTID:0001111) Flavonoid O-glycosides (CHEMONTID:0001583) Flavonoid-3-O-glycosides (CHEMONTID:0003531) +0397_00053 C22H26O12 5.44 C1=COC(C2C1C(C3C2(O3)CO)OC(=O)C4=CC=C(C=C4)O)OC5C(C(C(C(O5)CO)O)O)O InChI=1S/C22H26O12/c23-7-12-14(26)15(27)16(28)21(31-12)33-20-13-11(5-6-30-20)17(18-22(13,8-24)34-18)32-19(29)9-1-3-10(25)4-2-9/h1-6,11-18,20-21,23-28H,7-8H2 UXSACQOOWZMGSE-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbohydrates and carbohydrate conjugates (CHEMONTID:0000011) Glycosyl compounds (CHEMONTID:0002105) O-glycosyl compounds (CHEMONTID:0002207) +0397_00054 C21H20O10 5.46 C1=CC(=CC=C1C2=CC(=O)C3=C(O2)C(=C(C=C3O)O)C4C(C(C(C(O4)CO)O)O)O)O InChI=1S/C21H20O10/c22-7-14-17(27)18(28)19(29)21(31-14)16-11(25)5-10(24)15-12(26)6-13(30-20(15)16)8-1-3-9(23)4-2-8/h1-6,14,17-19,21-25,27-29H,7H2 SGEWCQFRYRRZDC-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Flavonoids (CHEMONTID:0000334) Flavonoid glycosides (CHEMONTID:0001111) Flavonoid C-glycosides (CHEMONTID:0001737) Flavonoid 8-C-glycosides (CHEMONTID:0003535) +0397_00055 C42H38O20 5.46 C1=CC2=C(C(=C1)OC3C(C(C(C(O3)CO)O)O)O)C(=O)C4=C(C2C5C6=C(C(=CC=C6)OC7C(C(C(C(O7)CO)O)O)O)C(=O)C8=C5C=C(C=C8O)C(=O)O)C=C(C=C4O)C(=O)O InChI=1S/C42H38O20/c43-11-23-31(47)35(51)37(53)41(61-23)59-21-5-1-3-15-25(17-7-13(39(55)56)9-19(45)27(17)33(49)29(15)21)26-16-4-2-6-22(60-42-38(54)36(52)32(48)24(12-44)62-42)30(16)34(50)28-18(26)8-14(40(57)58)10-20(28)46/h1-10,23-26,31-32,35-38,41-48,51-54H,11-12H2,(H,55,56)(H,57,58) IPQVTOJGNYVQEO-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Anthracenes (CHEMONTID:0000018) Anthracenecarboxylic acids and derivatives (CHEMONTID:0001911) Anthracenecarboxylic acids (CHEMONTID:0002424) NA (NA) +0397_00056 C21H18O11 5.47 C1=CC2=C(C(=C1)OC3C(C(C(C(O3)CO)O)O)O)C(=O)C4=C(C2=O)C=C(C=C4O)C(=O)O InChI=1S/C21H18O11/c22-6-12-16(25)18(27)19(28)21(32-12)31-11-3-1-2-8-14(11)17(26)13-9(15(8)24)4-7(20(29)30)5-10(13)23/h1-5,12,16,18-19,21-23,25,27-28H,6H2,(H,29,30) WYKUTTFFZMQCGO-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Anthracenes (CHEMONTID:0000018) Anthracenecarboxylic acids and derivatives (CHEMONTID:0001911) Anthracenecarboxylic acids (CHEMONTID:0002424) NA (NA) +0397_00057 C21H20O12 5.54 C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)OC4C(C(C(C(O4)CO)O)O)O)O)O)O)O InChI=1S/C21H20O12/c22-6-13-15(26)17(28)19(30)21(33-13)31-8-4-11(25)14-12(5-8)32-20(18(29)16(14)27)7-1-2-9(23)10(24)3-7/h1-5,13,15,17,19,21-26,28-30H,6H2 BBFYUPYFXSSMNV-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Flavonoids (CHEMONTID:0000334) Flavonoid glycosides (CHEMONTID:0001111) Flavonoid O-glycosides (CHEMONTID:0001583) Flavonoid-7-O-glycosides (CHEMONTID:0003533) +0397_00058 C15H12O7 5.58 C1=CC(=C(C=C1C2C(C(=O)C3=C(C=C(C=C3O2)O)O)O)O)O InChI=1S/C15H12O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,14-19,21H CXQWRCVTCMQVQX-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Flavonoids (CHEMONTID:0000334) Flavans (CHEMONTID:0000337) Flavanones (CHEMONTID:0001632) Flavanonols (CHEMONTID:0001362) +0397_00059 C21H20O12 5.59 C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)OC4C(C(C(C(O4)CO)O)O)O)O)O InChI=1S/C21H20O12/c22-6-13-15(27)17(29)18(30)21(32-13)33-20-16(28)14-11(26)4-8(23)5-12(14)31-19(20)7-1-2-9(24)10(25)3-7/h1-5,13,15,17-18,21-27,29-30H,6H2 OVSQVDMCBVZWGM-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Flavonoids (CHEMONTID:0000334) Flavonoid glycosides (CHEMONTID:0001111) Flavonoid O-glycosides (CHEMONTID:0001583) Flavonoid-3-O-glycosides (CHEMONTID:0003531) +0397_00060 C10H8O4 5.66 COC1=C(C2=C(C=C1)C=CC(=O)O2)O InChI=1S/C10H8O4/c1-13-7-4-2-6-3-5-8(11)14-10(6)9(7)12/h2-5,12H,1H3 KIGCGZUAVODHMD-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Coumarins and derivatives (CHEMONTID:0000145) Hydroxycoumarins (CHEMONTID:0002908) NA (NA) NA (NA) +0397_00061 C9H8O3 5.67 C1=CC(=CC(=C1)O)C=CC(=O)O InChI=1S/C9H8O3/c10-8-3-1-2-7(6-8)4-5-9(11)12/h1-6,10H,(H,11,12) KKSDGJDHHZEWEP-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Cinnamic acids and derivatives (CHEMONTID:0000476) Hydroxycinnamic acids and derivatives (CHEMONTID:0001391) Hydroxycinnamic acids (CHEMONTID:0002503) NA (NA) +0397_00062 C21H18O12 5.7 C1=CC(=C(C=C1C2=CC(=O)C3=C(C=C(C=C3O2)OC4C(C(C(C(O4)C(=O)O)O)O)O)O)O)O InChI=1S/C21H18O12/c22-9-2-1-7(3-10(9)23)13-6-12(25)15-11(24)4-8(5-14(15)32-13)31-21-18(28)16(26)17(27)19(33-21)20(29)30/h1-6,16-19,21-24,26-28H,(H,29,30) VSUOKLTVXQRUSG-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Flavonoids (CHEMONTID:0000334) Flavonoid glycosides (CHEMONTID:0001111) Flavonoid O-glycosides (CHEMONTID:0001583) Flavonoid O-glucuronides (CHEMONTID:0002934) +0397_00063 C21H20O11 5.78 C1=CC(=C(C=C1C2=CC(=O)C3=C(C=C(C=C3O2)OC4C(C(C(C(O4)CO)O)O)O)O)O)O InChI=1S/C21H20O11/c22-7-16-18(27)19(28)20(29)21(32-16)30-9-4-12(25)17-13(26)6-14(31-15(17)5-9)8-1-2-10(23)11(24)3-8/h1-6,16,18-25,27-29H,7H2 PEFNSGRTCBGNAN-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Flavonoids (CHEMONTID:0000334) Flavonoid glycosides (CHEMONTID:0001111) Flavonoid O-glycosides (CHEMONTID:0001583) Flavonoid-7-O-glycosides (CHEMONTID:0003533) +0397_00064 C23H28O13 5.84 COC1=C(C=CC(=C1)C(=O)OC2C3C=COC(C3C4(C2O4)CO)OC5C(C(C(C(O5)CO)O)O)O)O InChI=1S/C23H28O13/c1-31-12-6-9(2-3-11(12)26)20(30)34-18-10-4-5-32-21(14(10)23(8-25)19(18)36-23)35-22-17(29)16(28)15(27)13(7-24)33-22/h2-6,10,13-19,21-22,24-29H,7-8H2,1H3 AKNILCMFRRDTEY-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Tannins (CHEMONTID:0000238) Hydrolyzable tannins (CHEMONTID:0001710) NA (NA) NA (NA) +0397_00065 C29H36O15 5.94 CC1C(C(C(C(O1)OC2C(C(OC(C2OC(=O)C=CC3=CC(=C(C=C3)O)O)CO)OCCC4=CC(=C(C=C4)O)O)O)O)O)O InChI=1S/C29H36O15/c1-13-22(36)23(37)24(38)29(41-13)44-27-25(39)28(40-9-8-15-3-6-17(32)19(34)11-15)42-20(12-30)26(27)43-21(35)7-4-14-2-5-16(31)18(33)10-14/h2-7,10-11,13,20,22-34,36-39H,8-9,12H2,1H3 FBSKJMQYURKNSU-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Cinnamic acids and derivatives (CHEMONTID:0000476) Hydroxycinnamic acids and derivatives (CHEMONTID:0001391) Coumaric acids and derivatives (CHEMONTID:0000059) NA (NA) +0397_00066 C9H6O2 6.03 C1=CC=C2C(=C1)C(=O)C=CO2 InChI=1S/C9H6O2/c10-8-5-6-11-9-4-2-1-3-7(8)9/h1-6H OTAFHZMPRISVEM-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Benzopyrans (CHEMONTID:0000123) 1-benzopyrans (CHEMONTID:0003410) Chromones (CHEMONTID:0000144) NA (NA) +0397_00067 C16H18O6 6.08 CC(C)(C1CC2=C(O1)C=C3C(=C2OC)C(=O)C=C(O3)CO)O InChI=1S/C16H18O6/c1-16(2,19)13-5-9-11(22-13)6-12-14(15(9)20-3)10(18)4-8(7-17)21-12/h4,6,13,17,19H,5,7H2,1-3H3 ATDBDSBKYKMRGZ-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Benzopyrans (CHEMONTID:0000123) 1-benzopyrans (CHEMONTID:0003410) Chromones (CHEMONTID:0000144) Furanochromones (CHEMONTID:0001735) +0397_00068 C28H32O16 6.25 CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC(=C(C=C5)O)OC)O)O)O)O)O)O InChI=1S/C28H32O16/c1-9-18(32)21(35)23(37)27(41-9)40-8-16-19(33)22(36)24(38)28(43-16)44-26-20(34)17-13(31)6-11(29)7-15(17)42-25(26)10-3-4-12(30)14(5-10)39-2/h3-7,9,16,18-19,21-24,27-33,35-38H,8H2,1-2H3 UIDGLYUNOUKLBM-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Flavonoids (CHEMONTID:0000334) Flavonoid glycosides (CHEMONTID:0001111) Flavonoid O-glycosides (CHEMONTID:0001583) Flavonoid-3-O-glycosides (CHEMONTID:0003531) +0397_00069 C27H30O14 6.34 CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3=CC(=C4C(=C3)OC(=CC4=O)C5=CC=C(C=C5)O)O)O)O)O)O)O)O InChI=1S/C27H30O14/c1-10-20(31)22(33)24(35)26(38-10)37-9-18-21(32)23(34)25(36)27(41-18)39-13-6-14(29)19-15(30)8-16(40-17(19)7-13)11-2-4-12(28)5-3-11/h2-8,10,18,20-29,31-36H,9H2,1H3 FKIYLTVJPDLUDL-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Flavonoids (CHEMONTID:0000334) Flavonoid glycosides (CHEMONTID:0001111) Flavonoid O-glycosides (CHEMONTID:0001583) Flavonoid-7-O-glycosides (CHEMONTID:0003533) +0397_00070 C21H20O11 6.34 C1=CC(=CC=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)OC4C(C(C(C(O4)CO)O)O)O)O InChI=1S/C21H20O11/c22-7-13-15(26)17(28)18(29)21(31-13)32-20-16(27)14-11(25)5-10(24)6-12(14)30-19(20)8-1-3-9(23)4-2-8/h1-6,13,15,17-18,21-26,28-29H,7H2 JPUKWEQWGBDDQB-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Flavonoids (CHEMONTID:0000334) Flavonoid glycosides (CHEMONTID:0001111) Flavonoid O-glycosides (CHEMONTID:0001583) Flavonoid-3-O-glycosides (CHEMONTID:0003531) +0397_00071 C10H10O3 6.35 COC1=C(C=CC(=C1)C=CC=O)O InChI=1S/C10H10O3/c1-13-10-7-8(3-2-6-11)4-5-9(10)12/h2-7,12H,1H3 DKZBBWMURDFHNE-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Phenols (CHEMONTID:0000134) Methoxyphenols (CHEMONTID:0000190) NA (NA) NA (NA) +0397_00072 C21H24O9 6.35 COC1=C(C=C(C=C1)C=CC2=CC(=CC(=C2)OC3C(C(C(C(O3)CO)O)O)O)O)O InChI=1S/C21H24O9/c1-28-16-5-4-11(8-15(16)24)2-3-12-6-13(23)9-14(7-12)29-21-20(27)19(26)18(25)17(10-22)30-21/h2-9,17-27H,10H2,1H3 GKAJCVFOJGXVIA-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Stilbenes (CHEMONTID:0000253) Stilbene glycosides (CHEMONTID:0000142) NA (NA) NA (NA) +0397_00073 C42H38O20 6.35 C1=CC2=C(C(=C1)OC3C(C(C(C(O3)CO)O)O)O)C(=O)C4=C(C2C5C6=C(C(=CC=C6)OC7C(C(C(C(O7)CO)O)O)O)C(=O)C8=C5C=C(C=C8O)C(=O)O)C=C(C=C4O)C(=O)O InChI=1S/C42H38O20/c43-11-23-31(47)35(51)37(53)41(61-23)59-21-5-1-3-15-25(17-7-13(39(55)56)9-19(45)27(17)33(49)29(15)21)26-16-4-2-6-22(60-42-38(54)36(52)32(48)24(12-44)62-42)30(16)34(50)28-18(26)8-14(40(57)58)10-20(28)46/h1-10,23-26,31-32,35-38,41-48,51-54H,11-12H2,(H,55,56)(H,57,58) IPQVTOJGNYVQEO-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Anthracenes (CHEMONTID:0000018) Anthracenecarboxylic acids and derivatives (CHEMONTID:0001911) Anthracenecarboxylic acids (CHEMONTID:0002424) NA (NA) +0397_00074 C21H20O11 6.41 CC1C(C(C(C(O1)OC2=C(OC3=CC(=CC(=C3C2=O)O)O)C4=CC(=C(C=C4)O)O)O)O)O InChI=1S/C21H20O11/c1-7-15(26)17(28)18(29)21(30-7)32-20-16(27)14-12(25)5-9(22)6-13(14)31-19(20)8-2-3-10(23)11(24)4-8/h2-7,15,17-18,21-26,28-29H,1H3 OXGUCUVFOIWWQJ-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Flavonoids (CHEMONTID:0000334) Flavonoid glycosides (CHEMONTID:0001111) Flavonoid O-glycosides (CHEMONTID:0001583) Flavonoid-3-O-glycosides (CHEMONTID:0003531) +0397_00075 C26H28O14 6.47 C1C(C(C(O1)OC2C(C(C(OC2OC3=CC(=C4C(=C3)OC(=CC4=O)C5=CC=C(C=C5)O)O)CO)O)O)O)(CO)O InChI=1S/C26H28O14/c27-8-18-20(32)21(33)22(40-25-23(34)26(35,9-28)10-36-25)24(39-18)37-13-5-14(30)19-15(31)7-16(38-17(19)6-13)11-1-3-12(29)4-2-11/h1-7,18,20-25,27-30,32-35H,8-10H2 NTDLXWMIWOECHG-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Flavonoids (CHEMONTID:0000334) Flavonoid glycosides (CHEMONTID:0001111) Flavonoid O-glycosides (CHEMONTID:0001583) Flavonoid-7-O-glycosides (CHEMONTID:0003533) +0397_00076 C27H30O15 6.53 CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC=C(C=C5)O)O)O)O)O)O)O InChI=1S/C27H30O15/c1-9-17(31)20(34)22(36)26(39-9)38-8-15-18(32)21(35)23(37)27(41-15)42-25-19(33)16-13(30)6-12(29)7-14(16)40-24(25)10-2-4-11(28)5-3-10/h2-7,9,15,17-18,20-23,26-32,34-37H,8H2,1H3 RTATXGUCZHCSNG-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Flavonoids (CHEMONTID:0000334) Flavonoid glycosides (CHEMONTID:0001111) Flavonoid O-glycosides (CHEMONTID:0001583) Flavonoid-3-O-glycosides (CHEMONTID:0003531) +0397_00077 C21H20O11 6.56 C1=CC(=CC=C1C2=C(C(=O)C3=C(C=C(C=C3O2)OC4C(C(C(C(O4)CO)O)O)O)O)O)O InChI=1S/C21H20O11/c22-7-13-15(25)17(27)19(29)21(32-13)30-10-5-11(24)14-12(6-10)31-20(18(28)16(14)26)8-1-3-9(23)4-2-8/h1-6,13,15,17,19,21-25,27-29H,7H2 YPWHZCPMOQGCDQ-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Flavonoids (CHEMONTID:0000334) Flavonoid glycosides (CHEMONTID:0001111) Flavonoid O-glycosides (CHEMONTID:0001583) Flavonoid-7-O-glycosides (CHEMONTID:0003533) +0397_00078 C21H20O12 6.58 C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O)O)OC4C(C(C(C(O4)CO)O)O)O InChI=1S/C21H20O12/c22-6-13-15(26)17(28)19(30)21(33-13)32-11-2-1-7(3-9(11)24)20-18(29)16(27)14-10(25)4-8(23)5-12(14)31-20/h1-5,13,15,17,19,21-26,28-30H,6H2 OIUBYZLTFSLSBY-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Flavonoids (CHEMONTID:0000334) Flavonoid glycosides (CHEMONTID:0001111) Flavonoid O-glycosides (CHEMONTID:0001583) NA (NA) +0397_00079 C9H8O3 6.63 C1=CC=C(C(=C1)C=CC(=O)O)O InChI=1S/C9H8O3/c10-8-4-2-1-3-7(8)5-6-9(11)12/h1-6,10H,(H,11,12) PMOWTIHVNWZYFI-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Cinnamic acids and derivatives (CHEMONTID:0000476) Hydroxycinnamic acids and derivatives (CHEMONTID:0001391) Hydroxycinnamic acids (CHEMONTID:0002503) NA (NA) +0397_00080 C21H20O10 6.65 C1=CC(=CC=C1C2=CC(=O)C3=C(C=C(C=C3O2)OC4C(C(C(C(O4)CO)O)O)O)O)O InChI=1S/C21H20O10/c22-8-16-18(26)19(27)20(28)21(31-16)29-11-5-12(24)17-13(25)7-14(30-15(17)6-11)9-1-3-10(23)4-2-9/h1-7,16,18-24,26-28H,8H2 KMOUJOKENFFTPU-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Flavonoids (CHEMONTID:0000334) Flavonoid glycosides (CHEMONTID:0001111) Flavonoid O-glycosides (CHEMONTID:0001583) Flavonoid-7-O-glycosides (CHEMONTID:0003533) +0397_00081 C10H8O3 6.67 CC1=CC(=O)OC2=C1C=CC(=C2)O InChI=1S/C10H8O3/c1-6-4-10(12)13-9-5-7(11)2-3-8(6)9/h2-5,11H,1H3 HSHNITRMYYLLCV-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Coumarins and derivatives (CHEMONTID:0000145) Hydroxycoumarins (CHEMONTID:0002908) 7-hydroxycoumarins (CHEMONTID:0002909) NA (NA) +0397_00082 C28H32O15 6.78 CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3=CC(=C4C(=C3)OC(=CC4=O)C5=CC(=C(C=C5)OC)O)O)O)O)O)O)O)O InChI=1S/C28H32O15/c1-10-21(32)23(34)25(36)27(40-10)39-9-19-22(33)24(35)26(37)28(43-19)41-12-6-14(30)20-15(31)8-17(42-18(20)7-12)11-3-4-16(38-2)13(29)5-11/h3-8,10,19,21-30,32-37H,9H2,1-2H3 GZSOSUNBTXMUFQ-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Flavonoids (CHEMONTID:0000334) Flavonoid glycosides (CHEMONTID:0001111) Flavonoid O-glycosides (CHEMONTID:0001583) Flavonoid-7-O-glycosides (CHEMONTID:0003533) +0397_00083 C15H10O8 6.79 C1=C(C=C(C(=C1O)O)O)C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O InChI=1S/C15H10O8/c16-6-3-7(17)11-10(4-6)23-15(14(22)13(11)21)5-1-8(18)12(20)9(19)2-5/h1-4,16-20,22H IKMDFBPHZNJCSN-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Flavonoids (CHEMONTID:0000334) Flavones (CHEMONTID:0001615) Flavonols (CHEMONTID:0001136) NA (NA) +0397_00084 C28H34O15 6.9 CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3=CC(=C4C(=O)CC(OC4=C3)C5=CC(=C(C=C5)OC)O)O)O)O)O)O)O)O InChI=1S/C28H34O15/c1-10-21(32)23(34)25(36)27(40-10)39-9-19-22(33)24(35)26(37)28(43-19)41-12-6-14(30)20-15(31)8-17(42-18(20)7-12)11-3-4-16(38-2)13(29)5-11/h3-7,10,17,19,21-30,32-37H,8-9H2,1-2H3 QUQPHWDTPGMPEX-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Flavonoids (CHEMONTID:0000334) Flavonoid glycosides (CHEMONTID:0001111) Flavonoid O-glycosides (CHEMONTID:0001583) Flavonoid-7-O-glycosides (CHEMONTID:0003533) +0397_00085 C15H10O6 6.94 C1=CC(=C(C=C1C2=C(C(=O)C3=C(O2)C=C(C=C3)O)O)O)O InChI=1S/C15H10O6/c16-8-2-3-9-12(6-8)21-15(14(20)13(9)19)7-1-4-10(17)11(18)5-7/h1-6,16-18,20H XHEFDIBZLJXQHF-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Flavonoids (CHEMONTID:0000334) Flavones (CHEMONTID:0001615) Flavonols (CHEMONTID:0001136) NA (NA) +0397_00086 C9H6O3 7.04 C1=CC=C2C(=C1)C(=CC(=O)O2)O InChI=1S/C9H6O3/c10-7-5-9(11)12-8-4-2-1-3-6(7)8/h1-5,10H VXIXUWQIVKSKSA-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Coumarins and derivatives (CHEMONTID:0000145) Hydroxycoumarins (CHEMONTID:0002908) 4-hydroxycoumarins (CHEMONTID:0002907) NA (NA) +0397_00087 C9H6O2 7.13 C1=CC=C2C(=C1)C=CC(=O)O2 InChI=1S/C9H6O2/c10-9-6-5-7-3-1-2-4-8(7)11-9/h1-6H ZYGHJZDHTFUPRJ-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Coumarins and derivatives (CHEMONTID:0000145) NA (NA) NA (NA) NA (NA) +0397_00088 C28H34O15 7.17 CC1C(C(C(C(O1)OC2C(C(C(OC2OC3=CC(=C4C(=O)CC(OC4=C3)C5=CC(=C(C=C5)OC)O)O)CO)O)O)O)O)O InChI=1S/C28H34O15/c1-10-21(33)23(35)25(37)27(39-10)43-26-24(36)22(34)19(9-29)42-28(26)40-12-6-14(31)20-15(32)8-17(41-18(20)7-12)11-3-4-16(38-2)13(30)5-11/h3-7,10,17,19,21-31,33-37H,8-9H2,1-2H3 ARGKVCXINMKCAZ-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Flavonoids (CHEMONTID:0000334) Flavonoid glycosides (CHEMONTID:0001111) Flavonoid O-glycosides (CHEMONTID:0001583) Flavonoid-7-O-glycosides (CHEMONTID:0003533) +0397_00089 C11H10O4 7.18 COC1=C(C=C2C(=C1)C=CC(=O)O2)OC InChI=1S/C11H10O4/c1-13-9-5-7-3-4-11(12)15-8(7)6-10(9)14-2/h3-6H,1-2H3 GUAFOGOEJLSQBT-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Coumarins and derivatives (CHEMONTID:0000145) NA (NA) NA (NA) NA (NA) +0397_00090 C21H23O10 7.28 C1=CC(=CC=C1CCC(=O)C2=C(C=C(C=C2OC3C(C(C(C(O3)CO)O)O)O)O)[O-])O InChI=1S/C21H24O10/c22-9-16-18(27)19(28)20(29)21(31-16)30-15-8-12(24)7-14(26)17(15)13(25)6-3-10-1-4-11(23)5-2-10/h1-2,4-5,7-8,16,18-24,26-29H,3,6,9H2/p-1 IOUVKUPGCMBWBT-UHFFFAOYSA-M Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Flavonoids (CHEMONTID:0000334) Flavonoid glycosides (CHEMONTID:0001111) Flavonoid O-glycosides (CHEMONTID:0001583) NA (NA) +0397_00091 C14H12O3 7.31 C1=CC(=CC=C1C=CC2=CC(=CC(=C2)O)O)O InChI=1S/C14H12O3/c15-12-5-3-10(4-6-12)1-2-11-7-13(16)9-14(17)8-11/h1-9,15-17H LUKBXSAWLPMMSZ-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Stilbenes (CHEMONTID:0000253) NA (NA) NA (NA) NA (NA) +0397_00092 C21H22O9 7.33 C1=CC2=C(C(=C1)O)C(=O)C3=C(C2C4C(C(C(C(O4)CO)O)O)O)C=C(C=C3O)CO InChI=1S/C21H22O9/c22-6-8-4-10-14(21-20(29)19(28)17(26)13(7-23)30-21)9-2-1-3-11(24)15(9)18(27)16(10)12(25)5-8/h1-5,13-14,17,19-26,28-29H,6-7H2 AFHJQYHRLPMKHU-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Anthracenes (CHEMONTID:0000018) NA (NA) NA (NA) NA (NA) +0397_00093 C24H28O11 7.38 C1=CC=C(C=C1)C=CC(=O)OCC2C(C(C(C(O2)OC3C4C(C=CO3)C(C5C4(O5)CO)O)O)O)O InChI=1S/C24H28O11/c25-11-24-16-13(17(27)21(24)35-24)8-9-31-22(16)34-23-20(30)19(29)18(28)14(33-23)10-32-15(26)7-6-12-4-2-1-3-5-12/h1-9,13-14,16-23,25,27-30H,10-11H2 XZGPUOQGERGURE-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Cinnamic acids and derivatives (CHEMONTID:0000476) Cinnamic acid esters (CHEMONTID:0003480) NA (NA) NA (NA) +0397_00094 C20H26O6 7.42 COC1=C(C=CC(=C1)CC(CO)C(CC2=CC(=C(C=C2)O)OC)CO)O InChI=1S/C20H26O6/c1-25-19-9-13(3-5-17(19)23)7-15(11-21)16(12-22)8-14-4-6-18(24)20(10-14)26-2/h3-6,9-10,15-16,21-24H,7-8,11-12H2,1-2H3 PUETUDUXMCLALY-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lignans, neolignans and related compounds (CHEMONTID:0001392) Dibenzylbutane lignans (CHEMONTID:0001969) Dibenzylbutanediol lignans (CHEMONTID:0001624) NA (NA) NA (NA) +0397_00095 C15H10O7 7.56 C1=CC(=C(C=C1O)O)C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O InChI=1S/C15H10O7/c16-6-1-2-8(9(18)3-6)15-14(21)13(20)12-10(19)4-7(17)5-11(12)22-15/h1-5,16-19,21H YXOLAZRVSSWPPT-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Flavonoids (CHEMONTID:0000334) Flavones (CHEMONTID:0001615) Flavonols (CHEMONTID:0001136) NA (NA) +0397_00096 C15H18O4 7.57 CC1CC2C(C(C3(C1C=CC3=O)C)O)C(=C)C(=O)O2 InChI=1S/C15H18O4/c1-7-6-10-12(8(2)14(18)19-10)13(17)15(3)9(7)4-5-11(15)16/h4-5,7,9-10,12-13,17H,2,6H2,1,3H3 ZVLOPMNVFLSSAA-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Prenol lipids (CHEMONTID:0000259) Terpene lactones (CHEMONTID:0001283) Sesquiterpene lactones (CHEMONTID:0001543) NA (NA) +0397_00097 C21H22O9 7.74 C1=CC2=C(C(=C1)O)C(=O)C3=C(C2C4C(C(C(C(O4)CO)O)O)O)C=C(C=C3O)CO InChI=1S/C21H22O9/c22-6-8-4-10-14(21-20(29)19(28)17(26)13(7-23)30-21)9-2-1-3-11(24)15(9)18(27)16(10)12(25)5-8/h1-5,13-14,17,19-26,28-29H,6-7H2 AFHJQYHRLPMKHU-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Anthracenes (CHEMONTID:0000018) NA (NA) NA (NA) NA (NA) +0397_00098 C29H42O10 7.85 CC1C(C(C(C(O1)OC2CCC3(C4CCC5(C(CCC5(C4CCC3(C2)O)O)C6=CC(=O)OC6)C)C=O)O)O)O InChI=1S/C29H42O10/c1-15-22(32)23(33)24(34)25(38-15)39-17-3-8-27(14-30)19-4-7-26(2)18(16-11-21(31)37-13-16)6-10-29(26,36)20(19)5-9-28(27,35)12-17/h11,14-15,17-20,22-25,32-36H,3-10,12-13H2,1-2H3 HULMNSIAKWANQO-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Steroids and steroid derivatives (CHEMONTID:0000258) Steroid lactones (CHEMONTID:0001125) Cardenolides and derivatives (CHEMONTID:0001555) Cardenolide glycosides and derivatives (CHEMONTID:0001559) +0397_00099 C22H22O9 7.93 COC1=CC=C(C=C1)C2=COC3=C(C2=O)C=CC(=C3)OC4C(C(C(C(O4)CO)O)O)O InChI=1S/C22H22O9/c1-28-12-4-2-11(3-5-12)15-10-29-16-8-13(6-7-14(16)18(15)24)30-22-21(27)20(26)19(25)17(9-23)31-22/h2-8,10,17,19-23,25-27H,9H2,1H3 MGJLSBDCWOSMHL-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Isoflavonoids (CHEMONTID:0002506) Isoflavonoid O-glycosides (CHEMONTID:0000507) NA (NA) NA (NA) +0397_00100 C15H10O4 7.94 C1=CC(=CC=C1C2=COC3=C(C2=O)C=CC(=C3)O)O InChI=1S/C15H10O4/c16-10-3-1-9(2-4-10)13-8-19-14-7-11(17)5-6-12(14)15(13)18/h1-8,16-17H ZQSIJRDFPHDXIC-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Isoflavonoids (CHEMONTID:0002506) Isoflav-2-enes (CHEMONTID:0002901) Isoflavones (CHEMONTID:0000494) NA (NA) +0397_00101 C36H54O14 7.98 CC1C(C(CC(O1)OC2CCC3(C4CCC5(C(CCC5(C4CCC3(C2)O)O)C6=CC(=O)OC6)C)C=O)OC)OC7C(C(C(C(O7)CO)O)O)O InChI=1S/C36H54O14/c1-18-31(50-32-30(42)29(41)28(40)25(15-37)49-32)24(45-3)13-27(47-18)48-20-4-9-34(17-38)22-5-8-33(2)21(19-12-26(39)46-16-19)7-11-36(33,44)23(22)6-10-35(34,43)14-20/h12,17-18,20-25,27-32,37,40-44H,4-11,13-16H2,1-3H3 FHIREUBIEIPPMC-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Steroids and steroid derivatives (CHEMONTID:0000258) Steroid lactones (CHEMONTID:0001125) Cardenolides and derivatives (CHEMONTID:0001555) Cardenolide glycosides and derivatives (CHEMONTID:0001559) +0397_00102 C42H72O14 8.24 CC(=CCCC(C)(C1CCC2(C1C(CC3C2(CC(C4C3(CCC(C4(C)C)O)C)OC5C(C(C(C(O5)CO)O)O)O)C)O)C)OC6C(C(C(C(O6)CO)O)O)O)C InChI=1S/C42H72O14/c1-20(2)10-9-13-42(8,56-37-34(52)32(50)30(48)25(19-44)55-37)21-11-15-40(6)28(21)22(45)16-26-39(5)14-12-27(46)38(3,4)35(39)23(17-41(26,40)7)53-36-33(51)31(49)29(47)24(18-43)54-36/h10,21-37,43-52H,9,11-19H2,1-8H3 YURJSTAIMNSZAE-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Prenol lipids (CHEMONTID:0000259) Triterpenoids (CHEMONTID:0001553) NA (NA) NA (NA) +0397_00103 C15H12O6 8.26 C1=CC(=C(C=C1C=CC(=O)C2=C(C=C(C=C2O)O)O)O)O InChI=1S/C15H12O6/c16-9-6-13(20)15(14(21)7-9)11(18)4-2-8-1-3-10(17)12(19)5-8/h1-7,16-17,19-21H CRBYNQCDRNZCNX-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Linear 1,3-diarylpropanoids (CHEMONTID:0003467) Chalcones and dihydrochalcones (CHEMONTID:0001630) 2'-Hydroxychalcones (CHEMONTID:0003472) NA (NA) +0397_00104 C20H24O9 8.28 CC1C(=O)OC2C1(C34C(=O)OC5C3(C2)C6(C(C5)C(C)(C)C)C(C(=O)OC6O4)O)O InChI=1S/C20H24O9/c1-7-12(22)26-10-6-17-9-5-8(16(2,3)4)18(17)11(21)13(23)28-15(18)29-20(17,14(24)27-9)19(7,10)25/h7-11,15,21,25H,5-6H2,1-4H3 FPUXKXIZEIDQKW-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Prenol lipids (CHEMONTID:0000259) Terpene lactones (CHEMONTID:0001283) Diterpene lactones (CHEMONTID:0001538) Ginkgolides and bilobalides (CHEMONTID:0001768) +0397_00105 C20H26O7 8.32 CC1=CCCC(=CC2C(C(C1)OC(=O)C(=C)C(CO)O)C(=C)C(=O)O2)CO InChI=1S/C20H26O7/c1-11-5-4-6-14(9-21)8-17-18(13(3)20(25)27-17)16(7-11)26-19(24)12(2)15(23)10-22/h5,8,15-18,21-23H,2-4,6-7,9-10H2,1H3 ZTDFZLVUIVPZDU-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Prenol lipids (CHEMONTID:0000259) Terpene lactones (CHEMONTID:0001283) Sesquiterpene lactones (CHEMONTID:0001543) Germacranolides and derivatives (CHEMONTID:0001771) +0397_00106 C15H20O3 8.34 CC1=CCC(C2(C1C3C(CC2)C(=C)C(=O)O3)C)O InChI=1S/C15H20O3/c1-8-4-5-11(16)15(3)7-6-10-9(2)14(17)18-13(10)12(8)15/h4,10-13,16H,2,5-7H2,1,3H3 PLSSEPIRACGCBO-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Prenol lipids (CHEMONTID:0000259) Terpene lactones (CHEMONTID:0001283) Sesquiterpene lactones (CHEMONTID:0001543) Eudesmanolides, secoeudesmanolides, and derivatives (CHEMONTID:0001772) +0397_00107 C48H78O20 8.38 CC1CCC2(CCC3(C(=CCC4C3(CC(C5C4(CC(C(C5(C)CO)O)O)C)O)C)C2C1C)C)C(=O)OC6C(C(C(C(O6)COC7C(C(C(C(O7)CO)OC8C(C(C(C(O8)C)O)O)O)O)O)O)O)O InChI=1S/C48H78O20/c1-19-10-11-48(13-12-46(6)22(28(48)20(19)2)8-9-27-44(4)14-24(52)39(61)45(5,18-50)38(44)23(51)15-47(27,46)7)43(62)68-42-35(59)32(56)30(54)26(66-42)17-63-40-36(60)33(57)37(25(16-49)65-40)67-41-34(58)31(55)29(53)21(3)64-41/h8,19-21,23-42,49-61H,9-18H2,1-7H3 BNMGUJRJUUDLHW-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Prenol lipids (CHEMONTID:0000259) Terpene glycosides (CHEMONTID:0002049) Triterpene glycosides (CHEMONTID:0001580) Triterpene saponins (CHEMONTID:0002358) +0397_00108 C15H10O7 8.43 C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O)O)O InChI=1S/C15H10O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,16-19,21H REFJWTPEDVJJIY-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Flavonoids (CHEMONTID:0000334) Flavones (CHEMONTID:0001615) Flavonols (CHEMONTID:0001136) NA (NA) +0397_00109 C15H10O6 8.44 C1=CC(=C(C=C1C2=CC(=O)C3=C(C=C(C=C3O2)O)O)O)O InChI=1S/C15H10O6/c16-8-4-11(19)15-12(20)6-13(21-14(15)5-8)7-1-2-9(17)10(18)3-7/h1-6,16-19H IQPNAANSBPBGFQ-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Flavonoids (CHEMONTID:0000334) Flavones (CHEMONTID:0001615) NA (NA) NA (NA) +0397_00110 C10H8O3 8.55 COC1=CC2=C(C=C1)C=CC(=O)O2 InChI=1S/C10H8O3/c1-12-8-4-2-7-3-5-10(11)13-9(7)6-8/h2-6H,1H3 LIIALPBMIOVAHH-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Coumarins and derivatives (CHEMONTID:0000145) NA (NA) NA (NA) NA (NA) +0397_00111 C20H30O5 8.55 CC12CCC(C(C1CCC(=C)C2CC=C3C(COC3=O)O)(C)CO)O InChI=1S/C20H30O5/c1-12-4-7-16-19(2,9-8-17(23)20(16,3)11-21)14(12)6-5-13-15(22)10-25-18(13)24/h5,14-17,21-23H,1,4,6-11H2,2-3H3 BOJKULTULYSRAS-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Lactones (CHEMONTID:0000050) Gamma butyrolactones (CHEMONTID:0001245) NA (NA) NA (NA) +0397_00112 C12H14O5 8.56 COC1=CC(=CC(=C1OC)OC)C=CC(=O)O InChI=1S/C12H14O5/c1-15-9-6-8(4-5-11(13)14)7-10(16-2)12(9)17-3/h4-7H,1-3H3,(H,13,14) YTFVRYKNXDADBI-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Cinnamic acids and derivatives (CHEMONTID:0000476) Hydroxycinnamic acids and derivatives (CHEMONTID:0001391) Coumaric acids and derivatives (CHEMONTID:0000059) NA (NA) +0397_00113 C16H16O6 8.56 CC(C)(C(COC1=C2C=CC(=O)OC2=CC3=C1C=CO3)O)O InChI=1S/C16H16O6/c1-16(2,19)13(17)8-21-15-9-3-4-14(18)22-12(9)7-11-10(15)5-6-20-11/h3-7,13,17,19H,8H2,1-2H3 PEWFWDOPJISUOK-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Coumarins and derivatives (CHEMONTID:0000145) Furanocoumarins (CHEMONTID:0000358) Linear furanocoumarins (CHEMONTID:0002569) Psoralens (CHEMONTID:0000202) +0397_00114 C14H8O4 8.68 C1=CC2=C(C=C1O)C(=O)C3=C(C2=O)C=C(C=C3)O InChI=1S/C14H8O4/c15-7-1-3-9-11(5-7)14(18)10-4-2-8(16)6-12(10)13(9)17/h1-6,15-16H APAJFZPFBHMFQR-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Anthracenes (CHEMONTID:0000018) Anthraquinones (CHEMONTID:0000151) Hydroxyanthraquinones (CHEMONTID:0001598) NA (NA) +0397_00115 C14H12O3 8.84 C1=CC(=CC=C1C=CC2=CC(=CC(=C2)O)O)O InChI=1S/C14H12O3/c15-12-5-3-10(4-6-12)1-2-11-7-13(16)9-14(17)8-11/h1-9,15-17H LUKBXSAWLPMMSZ-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Stilbenes (CHEMONTID:0000253) NA (NA) NA (NA) NA (NA) +0397_00116 C9H8O2 8.88 C1=CC=C(C=C1)C=CC(=O)O InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11) WBYWAXJHAXSJNI-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Cinnamic acids and derivatives (CHEMONTID:0000476) Cinnamic acids (CHEMONTID:0002504) NA (NA) NA (NA) +0397_00117 C17H18O7 8.94 CC(C)(C(COC1=C2C(=C(C3=C1OC(=O)C=C3)OC)C=CO2)O)O InChI=1S/C17H18O7/c1-17(2,20)11(18)8-23-16-14-10(6-7-22-14)13(21-3)9-4-5-12(19)24-15(9)16/h4-7,11,18,20H,8H2,1-3H3 PKRPFNXROFUNDE-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Coumarins and derivatives (CHEMONTID:0000145) Furanocoumarins (CHEMONTID:0000358) Linear furanocoumarins (CHEMONTID:0002569) Psoralens (CHEMONTID:0000202) +0397_00118 C23H34O5 9.23 CC12CCC(CC1CCC3C2CCC4(C3(CC(C4C5=CC(=O)OC5)O)O)C)O InChI=1S/C23H34O5/c1-21-7-5-15(24)10-14(21)3-4-17-16(21)6-8-22(2)20(13-9-19(26)28-12-13)18(25)11-23(17,22)27/h9,14-18,20,24-25,27H,3-8,10-12H2,1-2H3 PVAMXWLZJKTXFW-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Steroids and steroid derivatives (CHEMONTID:0000258) Steroid lactones (CHEMONTID:0001125) Cardenolides and derivatives (CHEMONTID:0001555) NA (NA) +0397_00119 C10H6O3 9.24 C1=CC2=C(C(=O)C=CC2=O)C(=C1)O InChI=1S/C10H6O3/c11-7-4-5-9(13)10-6(7)2-1-3-8(10)12/h1-5,12H KQPYUDDGWXQXHS-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Naphthalenes (CHEMONTID:0000023) Naphthoquinones (CHEMONTID:0000153) NA (NA) NA (NA) +0397_00120 C24H30O11 9.25 CC1(CC(C2(C1C(OC=C2)OC3C(C(C(C(O3)CO)O)O)O)O)O)OC(=O)C=CC4=CC=CC=C4 InChI=1S/C24H30O11/c1-23(35-16(27)8-7-13-5-3-2-4-6-13)11-15(26)24(31)9-10-32-22(20(23)24)34-21-19(30)18(29)17(28)14(12-25)33-21/h2-10,14-15,17-22,25-26,28-31H,11-12H2,1H3 KVRQGMOSZKPBNS-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Prenol lipids (CHEMONTID:0000259) Terpene glycosides (CHEMONTID:0002049) Iridoid O-glycosides (CHEMONTID:0004081) NA (NA) +0397_00121 C11H6O3 9.31 C1=CC(=O)OC2=CC3=C(C=CO3)C=C21 InChI=1S/C11H6O3/c12-11-2-1-7-5-8-3-4-13-9(8)6-10(7)14-11/h1-6H ZCCUUQDIBDJBTK-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Coumarins and derivatives (CHEMONTID:0000145) Furanocoumarins (CHEMONTID:0000358) Linear furanocoumarins (CHEMONTID:0002569) Psoralens (CHEMONTID:0000202) +0397_00122 C48H78O19 9.31 CC1CCC2(CCC3(C(=CCC4C3(CCC5C4(CC(C(C5(C)CO)O)O)C)C)C2C1C)C)C(=O)OC6C(C(C(C(O6)COC7C(C(C(C(O7)CO)OC8C(C(C(C(O8)C)O)O)O)O)O)O)O)O InChI=1S/C48H78O19/c1-20-10-13-48(15-14-46(6)23(29(48)21(20)2)8-9-28-44(4)16-24(51)39(60)45(5,19-50)27(44)11-12-47(28,46)7)43(61)67-42-36(58)33(55)31(53)26(65-42)18-62-40-37(59)34(56)38(25(17-49)64-40)66-41-35(57)32(54)30(52)22(3)63-41/h8,20-22,24-42,49-60H,9-19H2,1-7H3 WYQVAPGDARQUBT-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Prenol lipids (CHEMONTID:0000259) Terpene glycosides (CHEMONTID:0002049) Triterpene glycosides (CHEMONTID:0001580) Triterpene saponins (CHEMONTID:0002358) +0397_00123 C15H12O5 9.54 C1=CC(=C(C=C1C=CC(=O)C2=C(C=C(C=C2)O)O)O)O InChI=1S/C15H12O5/c16-10-3-4-11(14(19)8-10)12(17)5-1-9-2-6-13(18)15(20)7-9/h1-8,16,18-20H AYMYWHCQALZEGT-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Linear 1,3-diarylpropanoids (CHEMONTID:0003467) Chalcones and dihydrochalcones (CHEMONTID:0001630) 2'-Hydroxychalcones (CHEMONTID:0003472) NA (NA) +0397_00124 C14H12O5 9.56 CC1=CC(=O)C2=C(C3=C(C(=C2O1)OC)OC=C3)OC InChI=1S/C14H12O5/c1-7-6-9(15)10-11(16-2)8-4-5-18-12(8)14(17-3)13(10)19-7/h4-6H,1-3H3 HSMPDPBYAYSOBC-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Benzopyrans (CHEMONTID:0000123) 1-benzopyrans (CHEMONTID:0003410) Chromones (CHEMONTID:0000144) Furanochromones (CHEMONTID:0001735) +0397_00125 C9H8O 9.59 C1=CC=C(C=C1)C=CC=O InChI=1S/C9H8O/c10-8-4-7-9-5-2-1-3-6-9/h1-8H KJPRLNWUNMBNBZ-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Cinnamaldehydes (CHEMONTID:0000029) NA (NA) NA (NA) NA (NA) +0397_00126 C15H12O5 9.59 C1C(OC2=CC(=CC(=C2C1=O)O)O)C3=CC=C(C=C3)O InChI=1S/C15H12O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-6,13,16-18H,7H2 FTVWIRXFELQLPI-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Flavonoids (CHEMONTID:0000334) Flavans (CHEMONTID:0000337) Flavanones (CHEMONTID:0001632) NA (NA) +0397_00127 C15H10O5 9.64 C1=CC(=CC=C1C2=COC3=CC(=CC(=C3C2=O)O)O)O InChI=1S/C15H10O5/c16-9-3-1-8(2-4-9)11-7-20-13-6-10(17)5-12(18)14(13)15(11)19/h1-7,16-18H TZBJGXHYKVUXJN-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Isoflavonoids (CHEMONTID:0002506) Isoflav-2-enes (CHEMONTID:0002901) Isoflavones (CHEMONTID:0000494) NA (NA) +0397_00128 C13H10O4 9.67 CC1=CC(=O)C2=C(O1)C=C3C(=C2OC)C=CO3 InChI=1S/C13H10O4/c1-7-5-9(14)12-11(17-7)6-10-8(3-4-16-10)13(12)15-2/h3-6H,1-2H3 NZVQLVGOZRELTG-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Benzopyrans (CHEMONTID:0000123) 1-benzopyrans (CHEMONTID:0003410) Chromones (CHEMONTID:0000144) Furanochromones (CHEMONTID:0001735) +0397_00129 C25H22O10 9.74 COC1=C(C=CC(=C1)C2C(OC3=C(O2)C=C(C=C3)C4C(C(=O)C5=C(C=C(C=C5O4)O)O)O)CO)O InChI=1S/C25H22O10/c1-32-17-6-11(2-4-14(17)28)24-20(10-26)33-16-5-3-12(7-18(16)34-24)25-23(31)22(30)21-15(29)8-13(27)9-19(21)35-25/h2-9,20,23-29,31H,10H2,1H3 SEBFKMXJBCUCAI-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lignans, neolignans and related compounds (CHEMONTID:0001392) Flavonolignans (CHEMONTID:0001844) NA (NA) NA (NA) NA (NA) +0397_00130 C15H10O5 9.75 C1=CC(=CC=C1C2=CC(=O)C3=C(C=C(C=C3O2)O)O)O InChI=1S/C15H10O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-7,16-18H KZNIFHPLKGYRTM-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Flavonoids (CHEMONTID:0000334) Flavones (CHEMONTID:0001615) NA (NA) NA (NA) +0397_00131 C22H30O6 9.78 CC1C=C(C(=O)C2(C1CC3C4(C2C(=O)C(=C(C4CC(O3)O)C)OC)C)C)OC InChI=1S/C22H30O6/c1-10-7-14(26-5)20(25)22(4)12(10)8-15-21(3)13(9-16(23)28-15)11(2)18(27-6)17(24)19(21)22/h7,10,12-13,15-16,19,23H,8-9H2,1-6H3 BDQNCUODBJZKIY-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Prenol lipids (CHEMONTID:0000259) Terpene lactones (CHEMONTID:0001283) Quassinoids (CHEMONTID:0002119) NA (NA) +0397_00132 C15H8O5 9.8 C1=CC2=C(C=C1O)OC3=C2C(=O)OC4=C3C=CC(=C4)O InChI=1S/C15H8O5/c16-7-1-3-9-11(5-7)19-14-10-4-2-8(17)6-12(10)20-15(18)13(9)14/h1-6,16-17H ZZIALNLLNHEQPJ-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Isoflavonoids (CHEMONTID:0002506) Coumestans (CHEMONTID:0000354) NA (NA) NA (NA) +0397_00133 C22H28O6 9.85 CC1C=C(C(=O)C2(C1CC3C4(C2C(=O)C(=C(C4CC(=O)O3)C)OC)C)C)OC InChI=1S/C22H28O6/c1-10-7-14(26-5)20(25)22(4)12(10)8-15-21(3)13(9-16(23)28-15)11(2)18(27-6)17(24)19(21)22/h7,10,12-13,15,19H,8-9H2,1-6H3 IOSXSVZRTUWBHC-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Prenol lipids (CHEMONTID:0000259) Terpene lactones (CHEMONTID:0001283) Quassinoids (CHEMONTID:0002119) NA (NA) +0397_00134 C15H14O5 9.88 C1=CC(=CC=C1CCC(=O)C2=C(C=C(C=C2O)O)O)O InChI=1S/C15H14O5/c16-10-4-1-9(2-5-10)3-6-12(18)15-13(19)7-11(17)8-14(15)20/h1-2,4-5,7-8,16-17,19-20H,3,6H2 VGEREEWJJVICBM-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Linear 1,3-diarylpropanoids (CHEMONTID:0003467) Chalcones and dihydrochalcones (CHEMONTID:0001630) 2'-Hydroxy-dihydrochalcones (CHEMONTID:0003473) NA (NA) +0397_00135 C15H10O6 9.94 C1=CC(=CC=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O)O InChI=1S/C15H10O6/c16-8-3-1-7(2-4-8)15-14(20)13(19)12-10(18)5-9(17)6-11(12)21-15/h1-6,16-18,20H IYRMWMYZSQPJKC-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Flavonoids (CHEMONTID:0000334) Flavones (CHEMONTID:0001615) Flavonols (CHEMONTID:0001136) NA (NA) +0397_00136 C12H8O4 9.98 COC1=C2C(=CC3=C1OC=C3)C=CC(=O)O2 InChI=1S/C12H8O4/c1-14-12-10-8(4-5-15-10)6-7-2-3-9(13)16-11(7)12/h2-6H,1H3 QXKHYNVANLEOEG-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Coumarins and derivatives (CHEMONTID:0000145) Furanocoumarins (CHEMONTID:0000358) Linear furanocoumarins (CHEMONTID:0002569) Psoralens (CHEMONTID:0000202) +0397_00137 C49H76O20 10.02 CC1C(C(CC(O1)OC2CCC3(C(C2)CCC4C3CC(C5(C4(CCC5C6=CC(=O)OC6)O)C)O)C)O)OC7CC(C(C(O7)C)OC8CC(C(C(O8)C)OC9C(C(C(C(O9)CO)O)O)O)OC(=O)C)O InChI=1S/C49H76O20/c1-21-43(67-38-17-32(53)44(22(2)62-38)68-39-18-33(64-24(4)51)45(23(3)63-39)69-46-42(58)41(57)40(56)34(19-50)66-46)31(52)16-37(61-21)65-27-9-11-47(5)26(14-27)7-8-29-30(47)15-35(54)48(6)28(10-12-49(29,48)59)25-13-36(55)60-20-25/h13,21-23,26-35,37-46,50,52-54,56-59H,7-12,14-20H2,1-6H3 JAYAGJDXJIDEKI-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Steroids and steroid derivatives (CHEMONTID:0000258) Steroid lactones (CHEMONTID:0001125) Cardenolides and derivatives (CHEMONTID:0001555) Cardenolide glycosides and derivatives (CHEMONTID:0001559) +0397_00138 C12H18O3 10.04 CCC=CCC1C(CCC1=O)CC(=O)O InChI=1S/C12H18O3/c1-2-3-4-5-10-9(8-12(14)15)6-7-11(10)13/h3-4,9-10H,2,5-8H2,1H3,(H,14,15) ZNJFBWYDHIGLCU-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Fatty Acyls (CHEMONTID:0003909) Lineolic acids and derivatives (CHEMONTID:0000504) Jasmonic acids (CHEMONTID:0000512) NA (NA) +0397_00139 C16H12O6 10.06 COC1=C(C=CC(=C1)C2=CC(=O)C3=C(C=C(C=C3O2)O)O)O InChI=1S/C16H12O6/c1-21-14-4-8(2-3-10(14)18)13-7-12(20)16-11(19)5-9(17)6-15(16)22-13/h2-7,17-19H,1H3 SCZVLDHREVKTSH-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Flavonoids (CHEMONTID:0000334) O-methylated flavonoids (CHEMONTID:0002585) 3'-O-methylated flavonoids (CHEMONTID:0002595) NA (NA) +0397_00140 C16H12O6 10.18 COC1=C(C=C(C=C1)C2=CC(=O)C3=C(C=C(C=C3O2)O)O)O InChI=1S/C16H12O6/c1-21-13-3-2-8(4-10(13)18)14-7-12(20)16-11(19)5-9(17)6-15(16)22-14/h2-7,17-19H,1H3 MBNGWHIJMBWFHU-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Flavonoids (CHEMONTID:0000334) O-methylated flavonoids (CHEMONTID:0002585) 4'-O-methylated flavonoids (CHEMONTID:0002596) NA (NA) +0397_00141 C38H60O18 10.18 CC12CCCC(C1CCC34C2CCC(C3)(C(=C)C4)OC5C(C(C(C(O5)CO)O)O)OC6C(C(C(C(O6)CO)O)O)O)(C)C(=O)OC7C(C(C(C(O7)CO)O)O)O InChI=1S/C38H60O18/c1-16-11-37-9-5-20-35(2,7-4-8-36(20,3)34(50)55-32-29(49)26(46)23(43)18(13-40)52-32)21(37)6-10-38(16,15-37)56-33-30(27(47)24(44)19(14-41)53-33)54-31-28(48)25(45)22(42)17(12-39)51-31/h17-33,39-49H,1,4-15H2,2-3H3 UEDUENGHJMELGK-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Prenol lipids (CHEMONTID:0000259) Terpene glycosides (CHEMONTID:0002049) Diterpene glycosides (CHEMONTID:0001755) Steviol glycosides (CHEMONTID:0001756) +0397_00142 C41H64O14 10.18 CC1C(C(CC(O1)OC2C(OC(CC2O)OC3C(OC(CC3O)OC4CCC5(C(C4)CCC6C5CC(C7(C6(CCC7C8=CC(=O)OC8)O)C)O)C)C)C)O)O InChI=1S/C41H64O14/c1-19-36(47)28(42)15-34(50-19)54-38-21(3)52-35(17-30(38)44)55-37-20(2)51-33(16-29(37)43)53-24-8-10-39(4)23(13-24)6-7-26-27(39)14-31(45)40(5)25(9-11-41(26,40)48)22-12-32(46)49-18-22/h12,19-21,23-31,33-38,42-45,47-48H,6-11,13-18H2,1-5H3 LTMHDMANZUZIPE-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Steroids and steroid derivatives (CHEMONTID:0000258) Steroid lactones (CHEMONTID:0001125) Cardenolides and derivatives (CHEMONTID:0001555) Cardenolide glycosides and derivatives (CHEMONTID:0001559) +0397_00143 C16H12O7 10.26 COC1=C(C=CC(=C1)C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O)O InChI=1S/C16H12O7/c1-22-11-4-7(2-3-9(11)18)16-15(21)14(20)13-10(19)5-8(17)6-12(13)23-16/h2-6,17-19,21H,1H3 IZQSVPBOUDKVDZ-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Flavonoids (CHEMONTID:0000334) Flavones (CHEMONTID:0001615) Flavonols (CHEMONTID:0001136) NA (NA) +0397_00144 C16H14O6 10.28 COC1=C(C=C(C=C1)C2CC(=O)C3=C(C=C(C=C3O2)O)O)O InChI=1S/C16H14O6/c1-21-13-3-2-8(4-10(13)18)14-7-12(20)16-11(19)5-9(17)6-15(16)22-14/h2-6,14,17-19H,7H2,1H3 AIONOLUJZLIMTK-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Flavonoids (CHEMONTID:0000334) O-methylated flavonoids (CHEMONTID:0002585) 4'-O-methylated flavonoids (CHEMONTID:0002596) NA (NA) +0397_00145 C14H18O4 10.68 CC1=C(C2=C(CCC(O2)(C)C(=O)O)C(=C1O)C)C InChI=1S/C14H18O4/c1-7-8(2)12-10(9(3)11(7)15)5-6-14(4,18-12)13(16)17/h15H,5-6H2,1-4H3,(H,16,17) GLEVLJDDWXEYCO-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Benzopyrans (CHEMONTID:0000123) 1-benzopyrans (CHEMONTID:0003410) NA (NA) NA (NA) +0397_00146 C42H72O14 10.83 CC(=CCCC(C)(C1CCC2(C1C(CC3C2(CC(C4C3(CCC(C4(C)C)O)C)OC5C(C(C(C(O5)CO)O)O)OC6C(C(C(C(O6)CO)O)O)O)C)O)C)O)C InChI=1S/C42H72O14/c1-20(2)10-9-13-42(8,52)21-11-15-40(6)28(21)22(45)16-26-39(5)14-12-27(46)38(3,4)35(39)23(17-41(26,40)7)53-37-34(32(50)30(48)25(19-44)55-37)56-36-33(51)31(49)29(47)24(18-43)54-36/h10,21-37,43-52H,9,11-19H2,1-8H3 UZIOUZHBUYLDHW-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Prenol lipids (CHEMONTID:0000259) Triterpenoids (CHEMONTID:0001553) NA (NA) NA (NA) +0397_00147 C22H22O8 10.88 COC1=CC(=CC(=C1OC)OC)C2C3C(COC3=O)C(C4=CC5=C(C=C24)OCO5)O InChI=1S/C22H22O8/c1-25-16-4-10(5-17(26-2)21(16)27-3)18-11-6-14-15(30-9-29-14)7-12(11)20(23)13-8-28-22(24)19(13)18/h4-7,13,18-20,23H,8-9H2,1-3H3 YJGVMLPVUAXIQN-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lignans, neolignans and related compounds (CHEMONTID:0001392) Lignan lactones (CHEMONTID:0001510) Podophyllotoxins (CHEMONTID:0000047) NA (NA) NA (NA) +0397_00148 C12H8O4 11.04 COC1=C2C=CC(=O)OC2=CC3=C1C=CO3 InChI=1S/C12H8O4/c1-14-12-7-2-3-11(13)16-10(7)6-9-8(12)4-5-15-9/h2-6H,1H3 BGEBZHIAGXMEMV-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Coumarins and derivatives (CHEMONTID:0000145) Furanocoumarins (CHEMONTID:0000358) Linear furanocoumarins (CHEMONTID:0002569) Psoralens (CHEMONTID:0000202) +0397_00149 C15H10O5 11.07 C1=CC=C2C(=C1)C(=O)C3=CC(=C(C(=C3C2=O)O)CO)O InChI=1S/C15H10O5/c16-6-10-11(17)5-9-12(15(10)20)14(19)8-4-2-1-3-7(8)13(9)18/h1-5,16-17,20H,6H2 AMIDUPFSOUCLQB-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Anthracenes (CHEMONTID:0000018) Anthraquinones (CHEMONTID:0000151) Hydroxyanthraquinones (CHEMONTID:0001598) NA (NA) +0397_00150 C13H10O5 11.1 COC1=C2C=COC2=C(C3=C1C=CC(=O)O3)OC InChI=1S/C13H10O5/c1-15-10-7-3-4-9(14)18-12(7)13(16-2)11-8(10)5-6-17-11/h3-6H,1-2H3 DFMAXQKDIGCMTL-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Coumarins and derivatives (CHEMONTID:0000145) Furanocoumarins (CHEMONTID:0000358) Linear furanocoumarins (CHEMONTID:0002569) Psoralens (CHEMONTID:0000202) +0397_00151 C26H40O8 11.29 CC1(CCCC2(C1CCC(=C)C2CCC3=CCOC3=O)C)COC4C(C(C(C(O4)CO)O)O)O InChI=1S/C26H40O8/c1-15-5-8-19-25(2,14-33-24-22(30)21(29)20(28)18(13-27)34-24)10-4-11-26(19,3)17(15)7-6-16-9-12-32-23(16)31/h9,17-22,24,27-30H,1,4-8,10-14H2,2-3H3 YGCYRQKJYWQXHG-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Prenol lipids (CHEMONTID:0000259) Terpene glycosides (CHEMONTID:0002049) Diterpene glycosides (CHEMONTID:0001755) NA (NA) +0397_00152 C10H8O 11.32 C1=CC=C2C(=C1)C=CC=C2O InChI=1S/C10H8O/c11-10-7-3-5-8-4-1-2-6-9(8)10/h1-7,11H KJCVRFUGPWSIIH-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Naphthalenes (CHEMONTID:0000023) Naphthols and derivatives (CHEMONTID:0002441) NA (NA) NA (NA) +0397_00153 C30H42O8 11.48 CC1C(C(C(C(O1)OC2CCC3(C4CCC5(C(CCC5(C4CCC3=C2)O)C6=COC(=O)C=C6)C)C)O)O)O InChI=1S/C30H42O8/c1-16-24(32)25(33)26(34)27(37-16)38-19-8-11-28(2)18(14-19)5-6-22-21(28)9-12-29(3)20(10-13-30(22,29)35)17-4-7-23(31)36-15-17/h4,7,14-16,19-22,24-27,32-35H,5-6,8-13H2,1-3H3 MYEJFUXQJGHEQK-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Steroids and steroid derivatives (CHEMONTID:0000258) Steroid lactones (CHEMONTID:0001125) Bufanolides and derivatives (CHEMONTID:0001557) NA (NA) +0397_00154 C16H12O4 11.54 COC1=CC=C(C=C1)C2=COC3=C(C2=O)C=CC(=C3)O InChI=1S/C16H12O4/c1-19-12-5-2-10(3-6-12)14-9-20-15-8-11(17)4-7-13(15)16(14)18/h2-9,17H,1H3 HKQYGTCOTHHOMP-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Isoflavonoids (CHEMONTID:0002506) O-methylated isoflavonoids (CHEMONTID:0002586) 4'-O-methylated isoflavonoids (CHEMONTID:0002606) 4'-O-methylisoflavones (CHEMONTID:0002687) +0397_00155 C28H38O6 11.74 CC1=C(C(=O)OC(C1)C(C)C2CCC3C2(CCC4C3CC5C6(C4(C(=O)C=CC6O)C)O5)C)CO InChI=1S/C28H38O6/c1-14-11-21(33-25(32)17(14)13-29)15(2)18-5-6-19-16-12-24-28(34-24)23(31)8-7-22(30)27(28,4)20(16)9-10-26(18,19)3/h7-8,15-16,18-21,23-24,29,31H,5-6,9-13H2,1-4H3 DBRXOUCRJQVYJQ-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Steroids and steroid derivatives (CHEMONTID:0000258) Steroid lactones (CHEMONTID:0001125) Withanolides and derivatives (CHEMONTID:0001560) NA (NA) +0397_00156 C16H14O5 11.77 CC1(C(O1)COC2=C3C(=CC4=C2OC=C4)C=CC(=O)O3)C InChI=1S/C16H14O5/c1-16(2)11(21-16)8-19-15-13-10(5-6-18-13)7-9-3-4-12(17)20-14(9)15/h3-7,11H,8H2,1-2H3 CTJZWFCPUDPLME-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Coumarins and derivatives (CHEMONTID:0000145) Furanocoumarins (CHEMONTID:0000358) Linear furanocoumarins (CHEMONTID:0002569) Psoralens (CHEMONTID:0000202) +0397_00157 C14H8O4 11.82 C1=CC=C2C(=C1)C(=O)C3=C(C2=O)C(=C(C=C3)O)O InChI=1S/C14H8O4/c15-10-6-5-9-11(14(10)18)13(17)8-4-2-1-3-7(8)12(9)16/h1-6,15,18H RGCKGOZRHPZPFP-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Anthracenes (CHEMONTID:0000018) Anthraquinones (CHEMONTID:0000151) Hydroxyanthraquinones (CHEMONTID:0001598) NA (NA) +0397_00158 C16H12O7 11.88 COC1=CC(=C2C(=C1)OC(=C(C2=O)O)C3=CC(=C(C=C3)O)O)O InChI=1S/C16H12O7/c1-22-8-5-11(19)13-12(6-8)23-16(15(21)14(13)20)7-2-3-9(17)10(18)4-7/h2-6,17-19,21H,1H3 JGUZGNYPMHHYRK-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Flavonoids (CHEMONTID:0000334) Flavones (CHEMONTID:0001615) Flavonols (CHEMONTID:0001136) NA (NA) +0397_00159 C11H8O3 12.09 CC1=CC(=O)C2=C(C1=O)C=CC=C2O InChI=1S/C11H8O3/c1-6-5-9(13)10-7(11(6)14)3-2-4-8(10)12/h2-5,12H,1H3 VCMMXZQDRFWYSE-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Naphthalenes (CHEMONTID:0000023) Naphthoquinones (CHEMONTID:0000153) NA (NA) NA (NA) +0397_00160 C15H10O5 12.1 C1=CC2=C(C(=C1)O)C(=O)C3=C(C2=O)C=C(C=C3O)CO InChI=1S/C15H10O5/c16-6-7-4-9-13(11(18)5-7)15(20)12-8(14(9)19)2-1-3-10(12)17/h1-5,16-18H,6H2 YDQWDHRMZQUTBA-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Anthracenes (CHEMONTID:0000018) Anthraquinones (CHEMONTID:0000151) NA (NA) NA (NA) +0397_00161 C20H28O4 12.1 CC12CCC(C(C1CCC(=C)C2CC=C3C=COC3=O)(C)CO)O InChI=1S/C20H28O4/c1-13-4-7-16-19(2,10-8-17(22)20(16,3)12-21)15(13)6-5-14-9-11-24-18(14)23/h5,9,11,15-17,21-22H,1,4,6-8,10,12H2,2-3H3 YIIRVUDGRKEWBV-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Dihydrofurans (CHEMONTID:0001983) Furanones (CHEMONTID:0001982) Butenolides (CHEMONTID:0002223) NA (NA) +0397_00162 C18H16O7 12.3 COC1=C(C=C(C=C1)C2=CC(=O)C3=C(O2)C=C(C(=C3O)OC)O)OC InChI=1S/C18H16O7/c1-22-12-5-4-9(6-14(12)23-2)13-7-10(19)16-15(25-13)8-11(20)18(24-3)17(16)21/h4-8,20-21H,1-3H3 DRRWBCNQOKKKOL-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Flavonoids (CHEMONTID:0000334) O-methylated flavonoids (CHEMONTID:0002585) 6-O-methylated flavonoids (CHEMONTID:0002591) NA (NA) +0397_00163 C20H20O7 12.32 COC1=C(C=C(C=C1)C2=CC(=O)C3=C(C(=C(C=C3O2)OC)OC)OC)OC InChI=1S/C20H20O7/c1-22-13-7-6-11(8-15(13)23-2)14-9-12(21)18-16(27-14)10-17(24-3)19(25-4)20(18)26-5/h6-10H,1-5H3 LKMNXYDUQXAUCZ-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Flavonoids (CHEMONTID:0000334) O-methylated flavonoids (CHEMONTID:0002585) 7-O-methylated flavonoids (CHEMONTID:0002592) NA (NA) +0397_00164 C10H14O 12.47 CC1=CCC(CC1=O)C(=C)C InChI=1S/C10H14O/c1-7(2)9-5-4-8(3)10(11)6-9/h4,9H,1,5-6H2,2-3H3 ULDHMXUKGWMISQ-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Prenol lipids (CHEMONTID:0000259) Monoterpenoids (CHEMONTID:0001549) Menthane monoterpenoids (CHEMONTID:0001401) NA (NA) +0397_00165 C28H38O6 12.53 CC1=C(C(=O)OC(C1)C(C)C2CCC3C2(CCC4C3C5C(O5)C6(C4(C(=O)C=CC6)C)O)C)CO InChI=1S/C28H38O6/c1-14-12-20(33-25(31)16(14)13-29)15(2)17-7-8-18-22-19(9-11-26(17,18)3)27(4)21(30)6-5-10-28(27,32)24-23(22)34-24/h5-6,15,17-20,22-24,29,32H,7-13H2,1-4H3 AWVMHXZWAKRDGG-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Steroids and steroid derivatives (CHEMONTID:0000258) Steroid lactones (CHEMONTID:0001125) Withanolides and derivatives (CHEMONTID:0001560) NA (NA) +0397_00166 C41H64O14 12.57 CC1C(C(CC(O1)OC2C(OC(CC2O)OC3C(OC(CC3O)OC4CCC5(C(C4)CCC6C5CCC7(C6(CC(C7C8=CC(=O)OC8)O)O)C)C)C)C)O)O InChI=1S/C41H64O14/c1-19-36(47)27(42)14-33(50-19)54-38-21(3)52-34(16-29(38)44)55-37-20(2)51-32(15-28(37)43)53-24-8-10-39(4)23(13-24)6-7-26-25(39)9-11-40(5)35(22-12-31(46)49-18-22)30(45)17-41(26,40)48/h12,19-21,23-30,32-38,42-45,47-48H,6-11,13-18H2,1-5H3 LKRDZKPBAOKJBT-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Steroids and steroid derivatives (CHEMONTID:0000258) Steroid lactones (CHEMONTID:0001125) Cardenolides and derivatives (CHEMONTID:0001555) Cardenolide glycosides and derivatives (CHEMONTID:0001559) +0397_00167 C10H16 12.62 CC1(C2CCC(=C)C1C2)C InChI=1S/C10H16/c1-7-4-5-8-6-9(7)10(8,2)3/h8-9H,1,4-6H2,2-3H3 WTARULDDTDQWMU-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Prenol lipids (CHEMONTID:0000259) Monoterpenoids (CHEMONTID:0001549) Bicyclic monoterpenoids (CHEMONTID:0001564) NA (NA) +0397_00168 C14H14O3 12.66 COC1=CC(=O)OC(C1)C=CC2=CC=CC=C2 InChI=1S/C14H14O3/c1-16-13-9-12(17-14(15)10-13)8-7-11-5-3-2-4-6-11/h2-8,10,12H,9H2,1H3 XEAQIWGXBXCYFX-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Kavalactones (CHEMONTID:0001761) NA (NA) NA (NA) NA (NA) +0397_00169 C16H12O4 12.72 CC1=C(C=C2C(=C1OC)C(=O)C3=CC=CC=C3C2=O)O InChI=1S/C16H12O4/c1-8-12(17)7-11-13(16(8)20-2)15(19)10-6-4-3-5-9(10)14(11)18/h3-7,17H,1-2H3 NTBUBTCXACOEEC-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Anthracenes (CHEMONTID:0000018) Anthraquinones (CHEMONTID:0000151) Hydroxyanthraquinones (CHEMONTID:0001598) NA (NA) +0397_00170 C17H16O6 12.74 CC1(C(O1)COC2=C3C(=C(C4=C2OC(=O)C=C4)OC)C=CO3)C InChI=1S/C17H16O6/c1-17(2)11(23-17)8-21-16-14-10(6-7-20-14)13(19-3)9-4-5-12(18)22-15(9)16/h4-7,11H,8H2,1-3H3 ORBITTMJKIGFNH-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Coumarins and derivatives (CHEMONTID:0000145) Furanocoumarins (CHEMONTID:0000358) Linear furanocoumarins (CHEMONTID:0002569) Psoralens (CHEMONTID:0000202) +0397_00171 C10H16 12.75 CC1=CCC2CC1C2(C)C InChI=1S/C10H16/c1-7-4-5-8-6-9(7)10(8,2)3/h4,8-9H,5-6H2,1-3H3 GRWFGVWFFZKLTI-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Prenol lipids (CHEMONTID:0000259) Monoterpenoids (CHEMONTID:0001549) Bicyclic monoterpenoids (CHEMONTID:0001564) NA (NA) +0397_00172 C16H14O5 12.8 CC1(C(O1)COC2=C3C=CC(=O)OC3=CC4=C2C=CO4)C InChI=1S/C16H14O5/c1-16(2)13(21-16)8-19-15-9-3-4-14(17)20-12(9)7-11-10(15)5-6-18-11/h3-7,13H,8H2,1-2H3 QTAGQHZOLRFCBU-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Coumarins and derivatives (CHEMONTID:0000145) Furanocoumarins (CHEMONTID:0000358) Linear furanocoumarins (CHEMONTID:0002569) Psoralens (CHEMONTID:0000202) +0397_00173 C15H8O6 12.82 C1=CC2=C(C(=C1)O)C(=O)C3=C(C2=O)C=C(C=C3O)C(=O)O InChI=1S/C15H8O6/c16-9-3-1-2-7-11(9)14(19)12-8(13(7)18)4-6(15(20)21)5-10(12)17/h1-5,16-17H,(H,20,21) FCDLCPWAQCPTKC-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Anthracenes (CHEMONTID:0000018) Anthracenecarboxylic acids and derivatives (CHEMONTID:0001911) Anthracenecarboxylic acids (CHEMONTID:0002424) NA (NA) +0397_00174 C16H12O5 12.99 COC1=C(C=C(C2=C1OC(=CC2=O)C3=CC=CC=C3)O)O InChI=1S/C16H12O5/c1-20-15-12(19)7-10(17)14-11(18)8-13(21-16(14)15)9-5-3-2-4-6-9/h2-8,17,19H,1H3 XLTFNNCXVBYBSX-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Flavonoids (CHEMONTID:0000334) O-methylated flavonoids (CHEMONTID:0002585) 8-O-methylated flavonoids (CHEMONTID:0002593) NA (NA) +0397_00175 C15H10O4 13.11 C1=CC=C(C=C1)C2=CC(=O)C3=C(C=C(C=C3O2)O)O InChI=1S/C15H10O4/c16-10-6-11(17)15-12(18)8-13(19-14(15)7-10)9-4-2-1-3-5-9/h1-8,16-17H RTIXKCRFFJGDFG-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Flavonoids (CHEMONTID:0000334) Flavones (CHEMONTID:0001615) NA (NA) NA (NA) +0397_00176 C19H18O8 13.19 COC1=C(C=C(C=C1)C2=C(C(=O)C3=C(C(=C(C=C3O2)OC)OC)O)OC)O InChI=1S/C19H18O8/c1-23-11-6-5-9(7-10(11)20)17-19(26-4)16(22)14-12(27-17)8-13(24-2)18(25-3)15(14)21/h5-8,20-21H,1-4H3 PJQLSMYMOKWUJG-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Flavonoids (CHEMONTID:0000334) O-methylated flavonoids (CHEMONTID:0002585) 7-O-methylated flavonoids (CHEMONTID:0002592) NA (NA) +0397_00177 C16H12O5 13.2 COC1=CC=C(C=C1)C2=CC(=O)C3=C(C=C(C=C3O2)O)O InChI=1S/C16H12O5/c1-20-11-4-2-9(3-5-11)14-8-13(19)16-12(18)6-10(17)7-15(16)21-14/h2-8,17-18H,1H3 DANYIYRPLHHOCZ-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Flavonoids (CHEMONTID:0000334) O-methylated flavonoids (CHEMONTID:0002585) 4'-O-methylated flavonoids (CHEMONTID:0002596) NA (NA) +0397_00178 C14H8O4 13.24 C1=CC2=C(C(=C1)O)C(=O)C3=C(C2=O)C(=CC=C3)O InChI=1S/C14H8O4/c15-9-5-1-3-7-11(9)14(18)8-4-2-6-10(16)12(8)13(7)17/h1-6,15-16H JPICKYUTICNNNJ-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Anthracenes (CHEMONTID:0000018) Anthraquinones (CHEMONTID:0000151) NA (NA) NA (NA) +0397_00179 C16H14O5 13.25 COC1=CC(=C2C(=O)CC(OC2=C1)C3=CC=C(C=C3)O)O InChI=1S/C16H14O5/c1-20-11-6-12(18)16-13(19)8-14(21-15(16)7-11)9-2-4-10(17)5-3-9/h2-7,14,17-18H,8H2,1H3 DJOJDHGQRNZXQQ-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Flavonoids (CHEMONTID:0000334) O-methylated flavonoids (CHEMONTID:0002585) 7-O-methylated flavonoids (CHEMONTID:0002592) NA (NA) +0397_00180 C17H26O4 13.47 CCCCCC(CC(=O)CCC1=CC(=C(C=C1)O)OC)O InChI=1S/C17H26O4/c1-3-4-5-6-14(18)12-15(19)9-7-13-8-10-16(20)17(11-13)21-2/h8,10-11,14,18,20H,3-7,9,12H2,1-2H3 NLDDIKRKFXEWBK-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Phenols (CHEMONTID:0000134) Methoxyphenols (CHEMONTID:0000190) Gingerols (CHEMONTID:0001705) NA (NA) +0397_00181 C21H20O9 13.53 CC1C(C(C(C(O1)OC2=CC3=C(C(=C2)O)C(=O)C4=C(C3=O)C=C(C=C4O)C)O)O)O InChI=1S/C21H20O9/c1-7-3-10-14(12(22)4-7)18(26)15-11(17(10)25)5-9(6-13(15)23)30-21-20(28)19(27)16(24)8(2)29-21/h3-6,8,16,19-24,27-28H,1-2H3 DTTVUKLWJFJOHO-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Anthracenes (CHEMONTID:0000018) Anthraquinones (CHEMONTID:0000151) NA (NA) NA (NA) +0397_00182 C15H16O3 13.73 CC1=CCCC2=CC(C3=C(C1)OC=C3C)OC2=O InChI=1S/C15H16O3/c1-9-4-3-5-11-7-13(18-15(11)16)14-10(2)8-17-12(14)6-9/h4,7-8,13H,3,5-6H2,1-2H3 LWCKQMHMTSRRAA-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Dihydrofurans (CHEMONTID:0001983) Furanones (CHEMONTID:0001982) Butenolides (CHEMONTID:0002223) NA (NA) +0397_00183 C15H10O2 13.82 C1=CC=C(C=C1)C2=CC(=O)C3=CC=CC=C3O2 InChI=1S/C15H10O2/c16-13-10-15(11-6-2-1-3-7-11)17-14-9-5-4-8-12(13)14/h1-10H VHBFFQKBGNRLFZ-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Flavonoids (CHEMONTID:0000334) Flavones (CHEMONTID:0001615) NA (NA) NA (NA) +0397_00184 C12H12O4 13.96 CC1=CC(=O)C2=C(C(=C(C=C2O1)OC)C)O InChI=1S/C12H12O4/c1-6-4-8(13)11-10(16-6)5-9(15-3)7(2)12(11)14/h4-5,14H,1-3H3 RGTSAUBIQAKKLC-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Benzopyrans (CHEMONTID:0000123) 1-benzopyrans (CHEMONTID:0003410) Chromones (CHEMONTID:0000144) NA (NA) +0397_00185 C32H48O9 13.96 CC1C(C(CC(O1)OC2CCC3(C(C2)CCC4C3CCC5(C4(CC(C5C6=CC(=O)OC6)OC(=O)C)O)C)C)OC)O InChI=1S/C32H48O9/c1-17-29(35)24(37-5)14-27(39-17)41-21-8-10-30(3)20(13-21)6-7-23-22(30)9-11-31(4)28(19-12-26(34)38-16-19)25(40-18(2)33)15-32(23,31)36/h12,17,20-25,27-29,35-36H,6-11,13-16H2,1-5H3 JLPDBLFIVFSOCC-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Steroids and steroid derivatives (CHEMONTID:0000258) Steroid lactones (CHEMONTID:0001125) Cardenolides and derivatives (CHEMONTID:0001555) Cardenolide glycosides and derivatives (CHEMONTID:0001559) +0397_00186 C36H58O9 14.03 CC1(CCC2(C(C1)C3=CCC4C5(CCC(C(C5CCC4(C3(CC2O)C)C)(C)C)OC6C(C(C(C(O6)CO)O)O)O)C)C(=O)O)C InChI=1S/C36H58O9/c1-31(2)14-15-36(30(42)43)20(16-31)19-8-9-23-33(5)12-11-25(45-29-28(41)27(40)26(39)21(18-37)44-29)32(3,4)22(33)10-13-34(23,6)35(19,7)17-24(36)38/h8,20-29,37-41H,9-18H2,1-7H3,(H,42,43) WYDPEADEZMZKNM-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Prenol lipids (CHEMONTID:0000259) Terpene glycosides (CHEMONTID:0002049) Triterpene glycosides (CHEMONTID:0001580) Triterpene saponins (CHEMONTID:0002358) +0397_00187 C14H8O2 14.62 C1=CC=C2C(=C1)C(=O)C3=CC=CC=C3C2=O InChI=1S/C14H8O2/c15-13-9-5-1-2-6-10(9)14(16)12-8-4-3-7-11(12)13/h1-8H RZVHIXYEVGDQDX-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Anthracenes (CHEMONTID:0000018) Anthraquinones (CHEMONTID:0000151) NA (NA) NA (NA) +0397_00188 C10H16O 14.63 CC(=CCCC(=CC=O)C)C InChI=1S/C10H16O/c1-9(2)5-4-6-10(3)7-8-11/h5,7-8H,4,6H2,1-3H3 WTEVQBCEXWBHNA-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Prenol lipids (CHEMONTID:0000259) Monoterpenoids (CHEMONTID:0001549) Acyclic monoterpenoids (CHEMONTID:0001127) NA (NA) +0397_00189 C41H64O13 14.65 CC1C(C(CC(O1)OC2C(OC(CC2O)OC3C(OC(CC3O)OC4CCC5(C(C4)CCC6C5CCC7(C6(CCC7C8=CC(=O)OC8)O)C)C)C)C)O)O InChI=1S/C41H64O13/c1-20-36(46)29(42)16-34(49-20)53-38-22(3)51-35(18-31(38)44)54-37-21(2)50-33(17-30(37)43)52-25-8-11-39(4)24(15-25)6-7-28-27(39)9-12-40(5)26(10-13-41(28,40)47)23-14-32(45)48-19-23/h14,20-22,24-31,33-38,42-44,46-47H,6-13,15-19H2,1-5H3 WDJUZGPOPHTGOT-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Steroids and steroid derivatives (CHEMONTID:0000258) Steroid lactones (CHEMONTID:0001125) Cardenolides and derivatives (CHEMONTID:0001555) Cardenolide glycosides and derivatives (CHEMONTID:0001559) +0397_00190 C26H30O7 14.66 CC1(C2CC(=O)C3(C(C2(C=CC(=O)O1)C)CCC4(C35C(O5)C(=O)OC4C6=COC=C6)C)C)C InChI=1S/C26H30O7/c1-22(2)16-12-17(27)25(5)15(23(16,3)9-7-18(28)32-22)6-10-24(4)19(14-8-11-30-13-14)31-21(29)20-26(24,25)33-20/h7-9,11,13,15-16,19-20H,6,10,12H2,1-5H3 MAYJEFRPIKEYBL-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Prenol lipids (CHEMONTID:0000259) Triterpenoids (CHEMONTID:0001553) Limonoids (CHEMONTID:0002380) NA (NA) +0397_00191 C15H16O4 14.73 CC1=CCCC23C(O2)C(C4=C(C1)OC=C4C)OC3=O InChI=1S/C15H16O4/c1-8-4-3-5-15-13(19-15)12(18-14(15)16)11-9(2)7-17-10(11)6-8/h4,7,12-13H,3,5-6H2,1-2H3 KBMSVODXFLAQNJ-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Dioxanes (CHEMONTID:0000368) 1,4-dioxanes (CHEMONTID:0001313) NA (NA) NA (NA) +0397_00192 C14H10O 14.77 C1C2=CC=CC=C2C(=O)C3=CC=CC=C31 InChI=1S/C14H10O/c15-14-12-7-3-1-5-10(12)9-11-6-2-4-8-13(11)14/h1-8H,9H2 RJGDLRCDCYRQOQ-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Anthracenes (CHEMONTID:0000018) NA (NA) NA (NA) NA (NA) +0397_00193 C21H20O6 14.84 COC1=C(C=CC(=C1)C=CC(=O)CC(=O)C=CC2=CC(=C(C=C2)O)OC)O InChI=1S/C21H20O6/c1-26-20-11-14(5-9-18(20)24)3-7-16(22)13-17(23)8-4-15-6-10-19(25)21(12-15)27-2/h3-12,24-25H,13H2,1-2H3 VFLDPWHFBUODDF-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Diarylheptanoids (CHEMONTID:0002650) Linear diarylheptanoids (CHEMONTID:0002651) Curcuminoids (CHEMONTID:0000356) NA (NA) +0397_00194 C20H30O3 14.94 CC1(CCCC2(C1CCC(=C)C2CCC3=CCOC3=O)C)CO InChI=1S/C20H30O3/c1-14-5-8-17-19(2,13-21)10-4-11-20(17,3)16(14)7-6-15-9-12-23-18(15)22/h9,16-17,21H,1,4-8,10-13H2,2-3H3 WKKBRRFSRMDTJB-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Prenol lipids (CHEMONTID:0000259) Terpene lactones (CHEMONTID:0001283) Diterpene lactones (CHEMONTID:0001538) NA (NA) +0397_00195 C16H14O4 15.42 CC(=CCOC1=C2C(=CC3=C1OC=C3)C=CC(=O)O2)C InChI=1S/C16H14O4/c1-10(2)5-7-19-16-14-12(6-8-18-14)9-11-3-4-13(17)20-15(11)16/h3-6,8-9H,7H2,1-2H3 OLOOJGVNMBJLLR-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Coumarins and derivatives (CHEMONTID:0000145) Furanocoumarins (CHEMONTID:0000358) Linear furanocoumarins (CHEMONTID:0002569) Psoralens (CHEMONTID:0000202) +0397_00196 C20H28O4 15.52 CC1CC2C3C(CCCC3(C1(CCC4=COC=C4)O)C)(C(=O)O2)C InChI=1S/C20H28O4/c1-13-11-15-16-18(2,17(21)24-15)7-4-8-19(16,3)20(13,22)9-5-14-6-10-23-12-14/h6,10,12-13,15-16,22H,4-5,7-9,11H2,1-3H3 HQLLRHCTVDVUJB-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Lactones (CHEMONTID:0000050) Gamma butyrolactones (CHEMONTID:0001245) NA (NA) NA (NA) +0397_00197 C15H12O2 15.6 C1C(OC2=CC=CC=C2C1=O)C3=CC=CC=C3 InChI=1S/C15H12O2/c16-13-10-15(11-6-2-1-3-7-11)17-14-9-5-4-8-12(13)14/h1-9,15H,10H2 ZONYXWQDUYMKFB-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Flavonoids (CHEMONTID:0000334) Flavans (CHEMONTID:0000337) Flavanones (CHEMONTID:0001632) NA (NA) +0397_00198 C15H10O5 15.8 CC1=CC2=C(C(=C1)O)C(=O)C3=C(C2=O)C=C(C=C3O)O InChI=1S/C15H10O5/c1-6-2-8-12(10(17)3-6)15(20)13-9(14(8)19)4-7(16)5-11(13)18/h2-5,16-18H,1H3 RHMXXJGYXNZAPX-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Anthracenes (CHEMONTID:0000018) Anthraquinones (CHEMONTID:0000151) Hydroxyanthraquinones (CHEMONTID:0001598) NA (NA) +0397_00199 C41H66O12 15.81 CC1C(C(C(C(O1)OC2C(C(COC2OC3CCC4(C(C3(C)CO)CCC5(C4CC=C6C5(CCC7(C6CC(CC7)(C)C)C(=O)O)C)C)C)O)O)O)O)O InChI=1S/C41H66O12/c1-21-28(44)30(46)31(47)33(51-21)53-32-29(45)24(43)19-50-34(32)52-27-11-12-37(4)25(38(27,5)20-42)10-13-40(7)26(37)9-8-22-23-18-36(2,3)14-16-41(23,35(48)49)17-15-39(22,40)6/h8,21,23-34,42-47H,9-20H2,1-7H3,(H,48,49) KEOITPILCOILGM-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Prenol lipids (CHEMONTID:0000259) Triterpenoids (CHEMONTID:0001553) NA (NA) NA (NA) +0397_00200 C14H8O3 15.91 C1=CC=C2C(=C1)C(=O)C3=C(C2=O)C(=CC=C3)O InChI=1S/C14H8O3/c15-11-7-3-6-10-12(11)14(17)9-5-2-1-4-8(9)13(10)16/h1-7,15H BTLXPCBPYBNQNR-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Anthracenes (CHEMONTID:0000018) Anthraquinones (CHEMONTID:0000151) NA (NA) NA (NA) +0397_00201 C43H66O14 16.04 CC1C(C(CC(O1)OC2C(OC(CC2O)OC3C(OC(CC3O)OC4CCC5(C(C4)CCC6C5CCC7(C6(CCC7C8=CC(=O)OC8)O)C)C)C)C)OC(=O)C)O InChI=1S/C43H66O14/c1-21-38(48)33(54-24(4)44)19-37(51-21)57-40-23(3)53-36(18-32(40)46)56-39-22(2)52-35(17-31(39)45)55-27-9-12-41(5)26(16-27)7-8-30-29(41)10-13-42(6)28(11-14-43(30,42)49)25-15-34(47)50-20-25/h15,21-23,26-33,35-40,45-46,48-49H,7-14,16-20H2,1-6H3 HPMZBILYSWLILX-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Steroids and steroid derivatives (CHEMONTID:0000258) Steroid lactones (CHEMONTID:0001125) Cardenolides and derivatives (CHEMONTID:0001555) Cardenolide glycosides and derivatives (CHEMONTID:0001559) +0397_00202 C15H20O2 16.49 CC1=CCCC(=CC2C(CC1)C(=C)C(=O)O2)C InChI=1S/C15H20O2/c1-10-5-4-6-11(2)9-14-13(8-7-10)12(3)15(16)17-14/h5,9,13-14H,3-4,6-8H2,1-2H3 HRYLQFBHBWLLLL-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Prenol lipids (CHEMONTID:0000259) Terpene lactones (CHEMONTID:0001283) Sesquiterpene lactones (CHEMONTID:0001543) Germacranolides and derivatives (CHEMONTID:0001771) +0397_00203 C15H10O4 16.64 CC1=C(C=C2C(=C1O)C(=O)C3=CC=CC=C3C2=O)O InChI=1S/C15H10O4/c1-7-11(16)6-10-12(13(7)17)15(19)9-5-3-2-4-8(9)14(10)18/h2-6,16-17H,1H3 IRZTUXPRIUZXMP-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Anthracenes (CHEMONTID:0000018) Anthraquinones (CHEMONTID:0000151) Hydroxyanthraquinones (CHEMONTID:0001598) NA (NA) +0397_00204 C23H26O7 16.85 CC(=CCC1=C(C2=C(C=C1O)OC3=C(C2=O)C(=C(C(=C3)O)O)CCC(C)(C)O)O)C InChI=1S/C23H26O7/c1-11(2)5-6-12-14(24)9-17-19(21(12)27)22(28)18-13(7-8-23(3,4)29)20(26)15(25)10-16(18)30-17/h5,9-10,24-27,29H,6-8H2,1-4H3 HLOCLVMUASBDDP-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Benzopyrans (CHEMONTID:0000123) 1-benzopyrans (CHEMONTID:0003410) Dibenzopyrans (CHEMONTID:0002817) Xanthenes (CHEMONTID:0000200) +0397_00205 C16H14O4 16.85 CC(=CCOC1=C2C=CC(=O)OC2=CC3=C1C=CO3)C InChI=1S/C16H14O4/c1-10(2)5-7-19-16-11-3-4-15(17)20-14(11)9-13-12(16)6-8-18-13/h3-6,8-9H,7H2,1-2H3 IGWDEVSBEKYORK-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Coumarins and derivatives (CHEMONTID:0000145) Furanocoumarins (CHEMONTID:0000358) Linear furanocoumarins (CHEMONTID:0002569) Psoralens (CHEMONTID:0000202) +0397_00206 C15H12O 16.85 C1=CC=C(C=C1)C=CC(=O)C2=CC=CC=C2 InChI=1S/C15H12O/c16-15(14-9-5-2-6-10-14)12-11-13-7-3-1-4-8-13/h1-12H DQFBYFPFKXHELB-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Linear 1,3-diarylpropanoids (CHEMONTID:0003467) Chalcones and dihydrochalcones (CHEMONTID:0001630) Retrochalcones (CHEMONTID:0003474) NA (NA) +0397_00207 C15H18O2 16.91 C=C1CCC2C(C3C1CCC3=C)OC(=O)C2=C InChI=1S/C15H18O2/c1-8-4-7-12-10(3)15(16)17-14(12)13-9(2)5-6-11(8)13/h11-14H,1-7H2 NETSQGRTUNRXEO-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Prenol lipids (CHEMONTID:0000259) Terpene lactones (CHEMONTID:0001283) Sesquiterpene lactones (CHEMONTID:0001543) Guaianolides and derivatives (CHEMONTID:0001770) +0397_00208 C18H14O3 16.92 CC1COC2=C1C(=O)C(=O)C3=C2C=CC4=C(C=CC=C43)C InChI=1S/C18H14O3/c1-9-4-3-5-12-11(9)6-7-13-15(12)17(20)16(19)14-10(2)8-21-18(13)14/h3-7,10H,8H2,1-2H3 HARGZZNYNSYSGJ-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Prenol lipids (CHEMONTID:0000259) Diterpenoids (CHEMONTID:0001551) Tanshinones, isotanshinones, and derivatives (CHEMONTID:0002548) NA (NA) +0397_00209 C19H30O4 16.97 CCCCCCCC(CC(=O)CCC1=CC(=C(C=C1)O)OC)O InChI=1S/C19H30O4/c1-3-4-5-6-7-8-16(20)14-17(21)11-9-15-10-12-18(22)19(13-15)23-2/h10,12-13,16,20,22H,3-9,11,14H2,1-2H3 BCIWKKMTBRYQJU-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Phenols (CHEMONTID:0000134) Methoxyphenols (CHEMONTID:0000190) Gingerols (CHEMONTID:0001705) NA (NA) +0397_00210 C21H22O5 17.16 CC(=CCOC1=C2C=CC(=O)OC2=CC3=C1C=CO3)CCC4C(O4)(C)C InChI=1S/C21H22O5/c1-13(4-6-18-21(2,3)26-18)8-10-24-20-14-5-7-19(22)25-17(14)12-16-15(20)9-11-23-16/h5,7-9,11-12,18H,4,6,10H2,1-3H3 OOKSPQLCQUBEKU-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Coumarins and derivatives (CHEMONTID:0000145) Furanocoumarins (CHEMONTID:0000358) Linear furanocoumarins (CHEMONTID:0002569) Psoralens (CHEMONTID:0000202) +0397_00211 C19H12O2 17.27 C1=CC=C(C=C1)C2=CC(=O)C3=C(O2)C=CC4=CC=CC=C43 InChI=1S/C19H12O2/c20-16-12-18(14-7-2-1-3-8-14)21-17-11-10-13-6-4-5-9-15(13)19(16)17/h1-12H OUGIDAPQYNCXRA-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Flavonoids (CHEMONTID:0000334) Flavones (CHEMONTID:0001615) NA (NA) NA (NA) +0397_00212 C21H28O2 17.45 CC=C1C(=O)CC2C1(CCC3C2CCC4=CC(=O)CCC34C)C InChI=1S/C21H28O2/c1-4-16-19(23)12-18-15-6-5-13-11-14(22)7-9-20(13,2)17(15)8-10-21(16,18)3/h4,11,15,17-18H,5-10,12H2,1-3H3 WDXRGPWQVHZTQJ-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Steroids and steroid derivatives (CHEMONTID:0000258) Androstane steroids (CHEMONTID:0003568) Androgens and derivatives (CHEMONTID:0001467) NA (NA) +0397_00213 C17H24O3 17.46 CCCCCC=CC(=O)CCC1=CC(=C(C=C1)O)OC InChI=1S/C17H24O3/c1-3-4-5-6-7-8-15(18)11-9-14-10-12-16(19)17(13-14)20-2/h7-8,10,12-13,19H,3-6,9,11H2,1-2H3 OQWKEEOHDMUXEO-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Phenols (CHEMONTID:0000134) Methoxyphenols (CHEMONTID:0000190) Shogaols (CHEMONTID:0001708) NA (NA) +0397_00214 C19H18O4 17.66 CC1=CC(=CC2=C1CC=C3C(=C2)C(=O)C(=O)C(=C3O)C(C)C)O InChI=1S/C19H18O4/c1-9(2)16-17(21)14-5-4-13-10(3)6-12(20)7-11(13)8-15(14)18(22)19(16)23/h5-9,20-21H,4H2,1-3H3 DCRQQKPWFBDFPA-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Phenols (CHEMONTID:0000134) 1-hydroxy-2-unsubstituted benzenoids (CHEMONTID:0004646) NA (NA) NA (NA) +0397_00215 C44H70O16 17.92 CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CC=C6C5(C(CC(C6)O)OC7C(C(C(C(O7)C)O)OC8C(C(C(CO8)O)O)O)OC9C(C(C(C(O9)C)O)O)O)C)C)C)OC1 InChI=1S/C44H70O16/c1-18-9-12-44(54-16-18)19(2)30-28(60-44)15-26-24-8-7-22-13-23(45)14-29(43(22,6)25(24)10-11-42(26,30)5)57-41-38(59-40-36(52)34(50)31(47)20(3)55-40)37(32(48)21(4)56-41)58-39-35(51)33(49)27(46)17-53-39/h7,18-21,23-41,45-52H,8-17H2,1-6H3 FHKHGNFKBPFJCB-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Steroids and steroid derivatives (CHEMONTID:0000258) Steroidal glycosides (CHEMONTID:0001013) Steroidal saponins (CHEMONTID:0002364) NA (NA) +0397_00216 C15H10O4 18.11 CC1=CC2=C(C(=C1)O)C(=O)C3=C(C2=O)C=CC=C3O InChI=1S/C15H10O4/c1-7-5-9-13(11(17)6-7)15(19)12-8(14(9)18)3-2-4-10(12)16/h2-6,16-17H,1H3 LQGUBLBATBMXHT-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Anthracenes (CHEMONTID:0000018) Anthraquinones (CHEMONTID:0000151) NA (NA) NA (NA) +0397_00217 C45H72O16 18.14 CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CC=C6C5(CCC(C6)OC7C(C(C(C(O7)CO)OC8C(C(C(C(O8)C)O)O)O)O)OC9C(C(C(C(O9)C)O)O)O)C)C)C)OC1 InChI=1S/C45H72O16/c1-19-9-14-45(54-18-19)20(2)30-28(61-45)16-27-25-8-7-23-15-24(10-12-43(23,5)26(25)11-13-44(27,30)6)57-42-39(60-41-36(52)34(50)32(48)22(4)56-41)37(53)38(29(17-46)58-42)59-40-35(51)33(49)31(47)21(3)55-40/h7,19-22,24-42,46-53H,8-18H2,1-6H3 VNONINPVFQTJOC-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Steroids and steroid derivatives (CHEMONTID:0000258) Steroidal glycosides (CHEMONTID:0001013) Steroidal saponins (CHEMONTID:0002364) NA (NA) +0397_00218 C18H12O3 18.27 CC1=C2C=CC3=C(C2=CC=C1)C(=O)C(=O)C4=C3OC=C4C InChI=1S/C18H12O3/c1-9-4-3-5-12-11(9)6-7-13-15(12)17(20)16(19)14-10(2)8-21-18(13)14/h3-8H,1-2H3 AIGAZQPHXLWMOJ-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Prenol lipids (CHEMONTID:0000259) Diterpenoids (CHEMONTID:0001551) Tanshinones, isotanshinones, and derivatives (CHEMONTID:0002548) NA (NA) +0397_00219 C19H20O3 18.34 CC1COC2=C1C(=O)C(=O)C3=C2C=CC4=C3CCCC4(C)C InChI=1S/C19H20O3/c1-10-9-22-18-12-6-7-13-11(5-4-8-19(13,2)3)15(12)17(21)16(20)14(10)18/h6-7,10H,4-5,8-9H2,1-3H3 GVKKJJOMQCNPGB-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Prenol lipids (CHEMONTID:0000259) Diterpenoids (CHEMONTID:0001551) Tanshinones, isotanshinones, and derivatives (CHEMONTID:0002548) NA (NA) +0397_00220 C19H12O6 18.37 C1=CC=C2C(=C1)C(=C(C(=O)O2)CC3=C(C4=CC=CC=C4OC3=O)O)O InChI=1S/C19H12O6/c20-16-10-5-1-3-7-14(10)24-18(22)12(16)9-13-17(21)11-6-2-4-8-15(11)25-19(13)23/h1-8,20-21H,9H2 DOBMPNYZJYQDGZ-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Coumarins and derivatives (CHEMONTID:0000145) Hydroxycoumarins (CHEMONTID:0002908) 4-hydroxycoumarins (CHEMONTID:0002907) NA (NA) +0397_00221 C19H12O2 18.37 C1=CC=C(C=C1)C2=CC(=O)C3=CC4=CC=CC=C4C=C3O2 InChI=1S/C19H12O2/c20-17-12-18(13-6-2-1-3-7-13)21-19-11-15-9-5-4-8-14(15)10-16(17)19/h1-12H KUHLNOSGIHMGFS-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Flavonoids (CHEMONTID:0000334) Flavones (CHEMONTID:0001615) NA (NA) NA (NA) +0397_00222 C30H48O4 18.89 CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)CO)O)C)C)C2C1)C)C(=O)O)C InChI=1S/C30H48O4/c1-25(2)13-15-30(24(33)34)16-14-28(5)19(20(30)17-25)7-8-22-26(3)11-10-23(32)27(4,18-31)21(26)9-12-29(22,28)6/h7,20-23,31-32H,8-18H2,1-6H3,(H,33,34) PGOYMURMZNDHNS-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Prenol lipids (CHEMONTID:0000259) Triterpenoids (CHEMONTID:0001553) NA (NA) NA (NA) +0397_00223 C30H48O4 19.2 CC1(CCC2(C(C1)C3=CCC4C5(CCC(C(C5CCC4(C3(CC2O)C)C)(C)C)O)C)C(=O)O)C InChI=1S/C30H48O4/c1-25(2)14-15-30(24(33)34)19(16-25)18-8-9-21-27(5)12-11-22(31)26(3,4)20(27)10-13-28(21,6)29(18,7)17-23(30)32/h8,19-23,31-32H,9-17H2,1-7H3,(H,33,34) YKOPWPOFWMYZJZ-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Prenol lipids (CHEMONTID:0000259) Triterpenoids (CHEMONTID:0001553) NA (NA) NA (NA) +0397_00224 C15H22O2 19.52 CC1CCC(C2=C(CCC12)C)C=C(C)C(=O)O InChI=1S/C15H22O2/c1-9-4-6-12(8-11(3)15(16)17)14-10(2)5-7-13(9)14/h8-9,12-13H,4-7H2,1-3H3,(H,16,17) FEBNTWHYQKGEIQ-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Prenol lipids (CHEMONTID:0000259) Sesquiterpenoids (CHEMONTID:0001550) NA (NA) NA (NA) +0397_00225 C16H12O5 19.53 CC1=CC2=C(C(=C1)O)C(=O)C3=C(C2=O)C=C(C=C3O)OC InChI=1S/C16H12O5/c1-7-3-9-13(11(17)4-7)16(20)14-10(15(9)19)5-8(21-2)6-12(14)18/h3-6,17-18H,1-2H3 FFWOKTFYGVYKIR-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Anthracenes (CHEMONTID:0000018) Anthraquinones (CHEMONTID:0000151) NA (NA) NA (NA) +0397_00226 C21H34O4 20.15 CCCCCCCCCC(CC(=O)CCC1=CC(=C(C=C1)O)OC)O InChI=1S/C21H34O4/c1-3-4-5-6-7-8-9-10-18(22)16-19(23)13-11-17-12-14-20(24)21(15-17)25-2/h12,14-15,18,22,24H,3-11,13,16H2,1-2H3 AIULWNKTYPZYAN-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Phenols (CHEMONTID:0000134) Methoxyphenols (CHEMONTID:0000190) Gingerols (CHEMONTID:0001705) NA (NA) +0397_00227 C22H10O2 20.27 C1=CC2=C3C(=C1)C(=O)C4=C5C3=C(C=C2)C(=O)C6=CC=CC(=C65)C=C4 InChI=1S/C22H10O2/c23-21-13-5-1-3-11-7-9-16-19(17(11)13)20-15(21)10-8-12-4-2-6-14(18(12)20)22(16)24/h1-10H PGEHNUUBUQTUJB-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Pyrenes (CHEMONTID:0001851) Benzopyrenes (CHEMONTID:0000316) NA (NA) NA (NA) +0397_00228 C30H46O4 20.39 CC1(C2CCC3(C(C2(CCC1O)C)C(=O)C=C4C3(CCC5(C4CC(CC5)(C)C(=O)O)C)C)C)C InChI=1S/C30H46O4/c1-25(2)21-8-11-30(7)23(28(21,5)10-9-22(25)32)20(31)16-18-19-17-27(4,24(33)34)13-12-26(19,3)14-15-29(18,30)6/h16,19,21-23,32H,8-15,17H2,1-7H3,(H,33,34) MPDGHEJMBKOTSU-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Prenol lipids (CHEMONTID:0000259) Triterpenoids (CHEMONTID:0001553) NA (NA) NA (NA) +0397_00229 C33H52O8 20.45 CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CC=C6C5(CCC(C6)OC7C(C(C(C(O7)CO)O)O)O)C)C)C)OC1 InChI=1S/C33H52O8/c1-17-7-12-33(38-16-17)18(2)26-24(41-33)14-23-21-6-5-19-13-20(8-10-31(19,3)22(21)9-11-32(23,26)4)39-30-29(37)28(36)27(35)25(15-34)40-30/h5,17-18,20-30,34-37H,6-16H2,1-4H3 WXMARHKAXWRNDM-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Steroids and steroid derivatives (CHEMONTID:0000258) Steroidal glycosides (CHEMONTID:0001013) Steroidal saponins (CHEMONTID:0002364) NA (NA) +0397_00230 C19H18O3 20.77 CC1=COC2=C1C(=O)C(=O)C3=C2C=CC4=C3CCCC4(C)C InChI=1S/C19H18O3/c1-10-9-22-18-12-6-7-13-11(5-4-8-19(13,2)3)15(12)17(21)16(20)14(10)18/h6-7,9H,4-5,8H2,1-3H3 HYXITZLLTYIPOF-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Prenol lipids (CHEMONTID:0000259) Diterpenoids (CHEMONTID:0001551) Tanshinones, isotanshinones, and derivatives (CHEMONTID:0002548) NA (NA) +0397_00231 C27H42O4 20.91 CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CC=C6C5(C(CC(C6)O)O)C)C)C)OC1 InChI=1S/C27H42O4/c1-15-7-10-27(30-14-15)16(2)24-22(31-27)13-21-19-6-5-17-11-18(28)12-23(29)26(17,4)20(19)8-9-25(21,24)3/h5,15-16,18-24,28-29H,6-14H2,1-4H3 QMQIQBOGXYYATH-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Prenol lipids (CHEMONTID:0000259) Triterpenoids (CHEMONTID:0001553) NA (NA) NA (NA) +0397_00232 C19H18O8 20.99 CC1=CC(=C(C(=C1C(=O)OC2=C(C(=C(C(=C2)C)C(=O)OC)O)C)O)C=O)O InChI=1S/C19H18O8/c1-8-5-12(21)11(7-20)17(23)15(8)19(25)27-13-6-9(2)14(18(24)26-4)16(22)10(13)3/h5-7,21-23H,1-4H3 YLOYKYXNDHOHHT-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Depsides and depsidones (CHEMONTID:0001645) NA (NA) NA (NA) NA (NA) +0397_00233 C21H22O4 21.03 CC(=CCCC(=CCOC1=C2C(=CC3=C1OC=C3)C=CC(=O)O2)C)C InChI=1S/C21H22O4/c1-14(2)5-4-6-15(3)9-11-24-21-19-17(10-12-23-19)13-16-7-8-18(22)25-20(16)21/h5,7-10,12-13H,4,6,11H2,1-3H3 SOVNCTNQAWWYAQ-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Prenol lipids (CHEMONTID:0000259) Terpene lactones (CHEMONTID:0001283) NA (NA) NA (NA) +0397_00234 C20H20O4 21.12 CC1=CC(=CC2=C1CC=C3C(=C2)C(=O)C(=O)C(=C3O)C(C)C)OC InChI=1S/C20H20O4/c1-10(2)17-18(21)15-6-5-14-11(3)7-13(24-4)8-12(14)9-16(15)19(22)20(17)23/h6-10,21H,5H2,1-4H3 NZMUXZBQDVLKSD-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Phenol ethers (CHEMONTID:0002341) Anisoles (CHEMONTID:0000138) NA (NA) NA (NA) +0397_00235 C21H22O4 22.48 CC(=CCCC(=CCOC1=C2C=CC(=O)OC2=CC3=C1C=CO3)C)C InChI=1S/C21H22O4/c1-14(2)5-4-6-15(3)9-11-24-21-16-7-8-20(22)25-19(16)13-18-17(21)10-12-23-18/h5,7-10,12-13H,4,6,11H2,1-3H3 DBMJZOMNXBSRED-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Prenol lipids (CHEMONTID:0000259) Terpene lactones (CHEMONTID:0001283) NA (NA) NA (NA) +0397_00236 C17H26O4 22.83 CCCCCCCCCCCC1=C(C(=O)C=C(C1=O)O)O InChI=1S/C17H26O4/c1-2-3-4-5-6-7-8-9-10-11-13-16(20)14(18)12-15(19)17(13)21/h12,18,21H,2-11H2,1H3 IRSFLDGTOHBADP-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbonyl compounds (CHEMONTID:0001831) Ketones (CHEMONTID:0000118) Cyclic ketones (CHEMONTID:0003487) +0397_00237 C15H18 23.28 CC1=C2C=CC(=C2C=C(C=C1)C(C)C)C InChI=1S/C15H18/c1-10(2)13-7-5-11(3)14-8-6-12(4)15(14)9-13/h5-10H,1-4H3 FWKQNCXZGNBPFD-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Prenol lipids (CHEMONTID:0000259) Sesquiterpenoids (CHEMONTID:0001550) Guaianes (CHEMONTID:0002874) NA (NA) +0397_00238 C30H48O3 23.35 CC(=C)C1CCC2(C1C3CCC4C5(CCC(C(C5CCC4(C3(CC2)C)C)(C)C)O)C)C(=O)O InChI=1S/C30H48O3/c1-18(2)19-10-15-30(25(32)33)17-16-28(6)20(24(19)30)8-9-22-27(5)13-12-23(31)26(3,4)21(27)11-14-29(22,28)7/h19-24,31H,1,8-17H2,2-7H3,(H,32,33) QGJZLNKBHJESQX-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Prenol lipids (CHEMONTID:0000259) Triterpenoids (CHEMONTID:0001553) NA (NA) NA (NA) +0397_00239 C30H48O3 23.82 CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C)O)C)C)C2C1)C)C(=O)O)C InChI=1S/C30H48O3/c1-25(2)14-16-30(24(32)33)17-15-28(6)19(20(30)18-25)8-9-22-27(5)12-11-23(31)26(3,4)21(27)10-13-29(22,28)7/h8,20-23,31H,9-18H2,1-7H3,(H,32,33) MIJYXULNPSFWEK-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Prenol lipids (CHEMONTID:0000259) Triterpenoids (CHEMONTID:0001553) NA (NA) NA (NA) +0397_00240 C30H48O3 23.96 CC1CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C)O)C)C)C2C1C)C)C(=O)O InChI=1S/C30H48O3/c1-18-10-15-30(25(32)33)17-16-28(6)20(24(30)19(18)2)8-9-22-27(5)13-12-23(31)26(3,4)21(27)11-14-29(22,28)7/h8,18-19,21-24,31H,9-17H2,1-7H3,(H,32,33) WCGUUGGRBIKTOS-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Prenol lipids (CHEMONTID:0000259) Triterpenoids (CHEMONTID:0001553) NA (NA) NA (NA) +0397_00241 C21H30O2 24.5 CCCCCC1=CC(=C2C3C=C(CCC3C(OC2=C1)(C)C)C)O InChI=1S/C21H30O2/c1-5-6-7-8-15-12-18(22)20-16-11-14(2)9-10-17(16)21(3,4)23-19(20)13-15/h11-13,16-17,22H,5-10H2,1-4H3 CYQFCXCEBYINGO-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Benzopyrans (CHEMONTID:0000123) 1-benzopyrans (CHEMONTID:0003410) 2,2-dimethyl-1-benzopyrans (CHEMONTID:0003522) NA (NA) +0397_00242 C21H30O2 24.77 CC=CC=CCC=CCCCCCCCC1=C(C(=CC=C1)O)O InChI=1S/C21H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19-17-15-18-20(22)21(19)23/h2-5,7-8,15,17-18,22-23H,6,9-14,16H2,1H3 IYROWZYPEIMDDN-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Phenols (CHEMONTID:0000134) Benzenediols (CHEMONTID:0001286) Catechols (CHEMONTID:0000135) NA (NA) +0397_00243 C30H50O2 25.37 CC1CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C)O)C)C)C2C1C)C)CO InChI=1S/C30H50O2/c1-19-10-15-30(18-31)17-16-28(6)21(25(30)20(19)2)8-9-23-27(5)13-12-24(32)26(3,4)22(27)11-14-29(23,28)7/h8,19-20,22-25,31-32H,9-18H2,1-7H3 XUARCIYIVXVTAE-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Prenol lipids (CHEMONTID:0000259) Triterpenoids (CHEMONTID:0001553) NA (NA) NA (NA) +0397_00244 C27H46O 26.06 CC(C)CCCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)O)C)C InChI=1S/C27H46O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h9,18-19,21-25,28H,6-8,10-17H2,1-5H3 HVYWMOMLDIMFJA-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Steroids and steroid derivatives (CHEMONTID:0000258) Cholestane steroids (CHEMONTID:0003566) Cholesterols and derivatives (CHEMONTID:0001469) NA (NA) +0397_00245 C21H32O2 26.14 CCCC=CCC=CCCCCCCCC1=C(C(=CC=C1)O)O InChI=1S/C21H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19-17-15-18-20(22)21(19)23/h4-5,7-8,15,17-18,22-23H,2-3,6,9-14,16H2,1H3 RMTXUPIIESNLPW-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Phenols (CHEMONTID:0000134) Benzenediols (CHEMONTID:0001286) Catechols (CHEMONTID:0000135) NA (NA) +0397_00246 C27H42O3 26.36 CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CC=C6C5(CCC(C6)O)C)C)C)OC1 InChI=1S/C27H42O3/c1-16-7-12-27(29-15-16)17(2)24-23(30-27)14-22-20-6-5-18-13-19(28)8-10-25(18,3)21(20)9-11-26(22,24)4/h5,16-17,19-24,28H,6-15H2,1-4H3 WQLVFSAGQJTQCK-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Prenol lipids (CHEMONTID:0000259) Triterpenoids (CHEMONTID:0001553) NA (NA) NA (NA) +0397_00247 C27H42O3 26.46 CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CC=C6C5(CCC(C6)O)C)C)C)OC1 InChI=1S/C27H42O3/c1-16-7-12-27(29-15-16)17(2)24-23(30-27)14-22-20-6-5-18-13-19(28)8-10-25(18,3)21(20)9-11-26(22,24)4/h5,16-17,19-24,28H,6-15H2,1-4H3 WQLVFSAGQJTQCK-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Prenol lipids (CHEMONTID:0000259) Triterpenoids (CHEMONTID:0001553) NA (NA) NA (NA) +0397_00248 C27H44O3 27.49 CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CCC6C5(CCC(C6)O)C)C)C)OC1 InChI=1S/C27H44O3/c1-16-7-12-27(29-15-16)17(2)24-23(30-27)14-22-20-6-5-18-13-19(28)8-10-25(18,3)21(20)9-11-26(22,24)4/h16-24,28H,5-15H2,1-4H3 GMBQZIIUCVWOCD-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Prenol lipids (CHEMONTID:0000259) Triterpenoids (CHEMONTID:0001553) NA (NA) NA (NA) +0397_00249 C27H44O3 27.54 CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CCC6C5(CCC(C6)O)C)C)C)OC1 InChI=1S/C27H44O3/c1-16-7-12-27(29-15-16)17(2)24-23(30-27)14-22-20-6-5-18-13-19(28)8-10-25(18,3)21(20)9-11-26(22,24)4/h16-24,28H,5-15H2,1-4H3 GMBQZIIUCVWOCD-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Prenol lipids (CHEMONTID:0000259) Triterpenoids (CHEMONTID:0001553) NA (NA) NA (NA) +0397_00250 C20H32O3 27.69 CCCCCCCCCCCCCC1=C(C(=CC=C1)O)C(=O)O InChI=1S/C20H32O3/c1-2-3-4-5-6-7-8-9-10-11-12-14-17-15-13-16-18(21)19(17)20(22)23/h13,15-16,21H,2-12,14H2,1H3,(H,22,23) VEPUCZUJLKAVNM-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Benzoic acids and derivatives (CHEMONTID:0000176) Hydroxybenzoic acid derivatives (CHEMONTID:0001248) Salicylic acid and derivatives (CHEMONTID:0000487) +0397_00251 C22H34O3 28.03 CCCCCCC=CCCCCCCCC1=C(C(=CC=C1)O)C(=O)O InChI=1S/C22H34O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19-17-15-18-20(23)21(19)22(24)25/h7-8,15,17-18,23H,2-6,9-14,16H2,1H3,(H,24,25) YXHVCZZLWZYHSA-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Benzoic acids and derivatives (CHEMONTID:0000176) Hydroxybenzoic acid derivatives (CHEMONTID:0001248) Salicylic acid and derivatives (CHEMONTID:0000487) +0397_00252 C35H52O4 29.14 CC(C)C(=O)C12C(=O)C(=C(C(C1=O)(CC(C2(C)CCC=C(C)C)CC=C(C)C)CC=C(C)C)O)CC=C(C)C InChI=1S/C35H52O4/c1-22(2)13-12-19-33(11)27(16-14-23(3)4)21-34(20-18-25(7)8)30(37)28(17-15-24(5)6)31(38)35(33,32(34)39)29(36)26(9)10/h13-15,18,26-27,37H,12,16-17,19-21H2,1-11H3 KGSZHKRKHXOAMG-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Prenol lipids (CHEMONTID:0000259) Monoterpenoids (CHEMONTID:0001549) Bicyclic monoterpenoids (CHEMONTID:0001564) NA (NA) +0397_00253 C24H38O3 29.97 CCCCCCC=CCCCCCCCCCC1=C(C(=CC=C1)O)C(=O)O InChI=1S/C24H38O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18-21-19-17-20-22(25)23(21)24(26)27/h7-8,17,19-20,25H,2-6,9-16,18H2,1H3,(H,26,27) MBYNDKVOZOAOIS-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Benzoic acids and derivatives (CHEMONTID:0000176) Hydroxybenzoic acid derivatives (CHEMONTID:0001248) Salicylic acid and derivatives (CHEMONTID:0000487) +0397_00254 C30H50O 32.78 CC1CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C)O)C)C)C2C1C)C)C InChI=1S/C30H50O/c1-19-11-14-27(5)17-18-29(7)21(25(27)20(19)2)9-10-23-28(6)15-13-24(31)26(3,4)22(28)12-16-30(23,29)8/h9,19-20,22-25,31H,10-18H2,1-8H3 FSLPMRQHCOLESF-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Prenol lipids (CHEMONTID:0000259) Triterpenoids (CHEMONTID:0001553) NA (NA) NA (NA) +0397_00255 C30H50O 33.82 CC(=C)C1CCC2(C1C3CCC4C5(CCC(C(C5CCC4(C3(CC2)C)C)(C)C)O)C)C InChI=1S/C30H50O/c1-19(2)20-11-14-27(5)17-18-29(7)21(25(20)27)9-10-23-28(6)15-13-24(31)26(3,4)22(28)12-16-30(23,29)8/h20-25,31H,1,9-18H2,2-8H3 MQYXUWHLBZFQQO-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Prenol lipids (CHEMONTID:0000259) Triterpenoids (CHEMONTID:0001553) NA (NA) NA (NA) diff --git a/processed_data/0397/0397_rtdata_isomeric_failed.tsv b/processed_data/0397/0397_rtdata_isomeric_failed.tsv new file mode 100644 index 000000000..9188033a4 --- /dev/null +++ b/processed_data/0397/0397_rtdata_isomeric_failed.tsv @@ -0,0 +1,100 @@ +id name formula rt smiles.std status inchi.std inchikey.std +0397_00001 C7H6O4 2.13 missing SMILES +0397_00005 C7H6O3 2.96 missing SMILES +0397_00009 C8H6O4 3.48 missing SMILES +0397_00013 C8H8O4 3.58 missing SMILES +0397_00015 C7H6O3 3.86 missing SMILES +0397_00016 C9H10O5 3.87 missing SMILES +0397_00017 C8H8O3 3.95 missing SMILES +0397_00020 C9H10O4 3.98 missing SMILES +0397_00029 C10H8O5 4.35 missing SMILES +0397_00033 C8H8O3 4.68 missing SMILES +0397_00039 C9H10O5 5.01 missing SMILES +0397_00040 C10H8O4 5.01 missing SMILES +0397_00041 C9H10O4 5.05 missing SMILES +0397_00043 C9H6O3 5.14 missing SMILES +0397_00044 C14H6O8 5.15 missing SMILES +0397_00045 C10H8O4 5.33 missing SMILES +0397_00060 C10H8O4 5.66 missing SMILES +0397_00062 C21H18O12 5.7 missing SMILES +0397_00064 C23H28O13 5.84 missing SMILES +0397_00066 C9H6O2 6.03 missing SMILES +0397_00071 C10H10O3 6.35 missing SMILES +0397_00077 C21H20O11 6.56 missing SMILES +0397_00078 C21H20O12 6.58 missing SMILES +0397_00081 C10H8O3 6.67 missing SMILES +0397_00083 C15H10O8 6.79 missing SMILES +0397_00085 C15H10O6 6.94 missing SMILES +0397_00086 C9H6O3 7.04 missing SMILES +0397_00087 C9H6O2 7.13 missing SMILES +0397_00089 C11H10O4 7.18 missing SMILES +0397_00095 C15H10O7 7.56 missing SMILES +0397_00100 C15H10O4 7.94 missing SMILES +0397_00101 C36H54O14 7.98 missing SMILES +0397_00108 C15H10O7 8.43 missing SMILES +0397_00109 C15H10O6 8.44 missing SMILES +0397_00110 C10H8O3 8.55 missing SMILES +0397_00114 C14H8O4 8.68 missing SMILES +0397_00119 C10H6O3 9.24 missing SMILES +0397_00121 C11H6O3 9.31 missing SMILES +0397_00124 C14H12O5 9.56 missing SMILES +0397_00126 C15H12O5 9.59 missing SMILES +0397_00127 C15H10O5 9.64 missing SMILES +0397_00128 C13H10O4 9.67 missing SMILES +0397_00130 C15H10O5 9.75 missing SMILES +0397_00132 C15H8O5 9.8 missing SMILES +0397_00134 C15H14O5 9.88 missing SMILES +0397_00135 C15H10O6 9.94 missing SMILES +0397_00136 C12H8O4 9.98 missing SMILES +0397_00139 C16H12O6 10.06 missing SMILES +0397_00140 C16H12O6 10.18 missing SMILES +0397_00143 C16H12O7 10.26 missing SMILES +0397_00145 C14H18O4 10.68 missing SMILES +0397_00148 C12H8O4 11.04 missing SMILES +0397_00149 C15H10O5 11.07 missing SMILES +0397_00150 C13H10O5 11.1 missing SMILES +0397_00152 C10H8O 11.32 missing SMILES +0397_00154 C16H12O4 11.54 missing SMILES +0397_00157 C14H8O4 11.82 missing SMILES +0397_00158 C16H12O7 11.88 missing SMILES +0397_00159 C11H8O3 12.09 missing SMILES +0397_00160 C15H10O5 12.1 missing SMILES +0397_00162 C18H16O7 12.3 missing SMILES +0397_00163 C20H20O7 12.32 missing SMILES +0397_00164 C10H14O 12.47 missing SMILES +0397_00167 C10H16 12.62 missing SMILES +0397_00169 C16H12O4 12.72 missing SMILES +0397_00171 C10H16 12.75 missing SMILES +0397_00172 C16H14O5 12.8 missing SMILES +0397_00173 C15H8O6 12.82 missing SMILES +0397_00174 C16H12O5 12.99 missing SMILES +0397_00175 C15H10O4 13.11 missing SMILES +0397_00176 C19H18O8 13.19 missing SMILES +0397_00177 C16H12O5 13.2 missing SMILES +0397_00178 C14H8O4 13.24 missing SMILES +0397_00181 C21H20O9 13.53 missing SMILES +0397_00183 C15H10O2 13.82 missing SMILES +0397_00184 C12H12O4 13.96 missing SMILES +0397_00187 C14H8O2 14.62 missing SMILES +0397_00192 C14H10O 14.77 missing SMILES +0397_00195 C16H14O4 15.42 missing SMILES +0397_00197 C15H12O2 15.6 missing SMILES +0397_00198 C15H10O5 15.8 missing SMILES +0397_00200 C14H8O3 15.91 missing SMILES +0397_00203 C15H10O4 16.64 missing SMILES +0397_00204 C23H26O7 16.85 missing SMILES +0397_00205 C16H14O4 16.85 missing SMILES +0397_00211 C19H12O2 17.27 missing SMILES +0397_00214 C19H18O4 17.66 missing SMILES +0397_00216 C15H10O4 18.11 missing SMILES +0397_00218 C18H12O3 18.27 missing SMILES +0397_00220 C19H12O6 18.37 missing SMILES +0397_00221 C19H12O2 18.37 missing SMILES +0397_00225 C16H12O5 19.53 missing SMILES +0397_00227 C22H10O2 20.27 missing SMILES +0397_00230 C19H18O3 20.77 missing SMILES +0397_00232 C19H18O8 20.99 missing SMILES +0397_00234 C20H20O4 21.12 missing SMILES +0397_00236 C17H26O4 22.83 missing SMILES +0397_00237 C15H18 23.28 missing SMILES +0397_00250 C20H32O3 27.69 missing SMILES diff --git a/processed_data/0397/0397_rtdata_isomeric_success.tsv b/processed_data/0397/0397_rtdata_isomeric_success.tsv new file mode 100644 index 000000000..7d1f023d0 --- /dev/null +++ b/processed_data/0397/0397_rtdata_isomeric_success.tsv @@ -0,0 +1,157 @@ +id name formula rt smiles.std inchi.std inchikey.std classyfire.kingdom classyfire.superclass classyfire.class classyfire.subclass classyfire.level5 classyfire.level6 comment +0397_00002 C15H16O9 2.61 C1=CC(=O)OC2=CC(=C(C=C21)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O InChI=1S/C15H16O9/c16-5-10-12(19)13(20)14(21)15(24-10)23-9-3-6-1-2-11(18)22-8(6)4-7(9)17/h1-4,10,12-17,19-21H,5H2/t10-,12-,13+,14-,15-/m1/s1 XHCADAYNFIFUHF-TVKJYDDYSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Coumarins and derivatives (CHEMONTID:0000145) Coumarin glycosides (CHEMONTID:0001743) NA (NA) NA (NA) +0397_00003 C15H14O7 2.7 C1[C@H]([C@H](OC2=CC(=CC(=C21)O)O)C3=CC(=C(C(=C3)O)O)O)O InChI=1S/C15H14O7/c16-7-3-9(17)8-5-12(20)15(22-13(8)4-7)6-1-10(18)14(21)11(19)2-6/h1-4,12,15-21H,5H2/t12-,15-/m1/s1 XMOCLSLCDHWDHP-IUODEOHRSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Flavonoids (CHEMONTID:0000334) Flavans (CHEMONTID:0000337) Flavan-3-ols (CHEMONTID:0003012) Catechins (CHEMONTID:0001584) +0397_00004 C20H20O14 2.95 C1=C(C=C(C(=C1O)O)O)C(=O)OC[C@H]2[C@@H]([C@](C(O2)O)(COC(=O)C3=CC(=C(C(=C3)O)O)O)O)O InChI=1S/C20H20O14/c21-9-1-7(2-10(22)14(9)25)17(28)32-5-13-16(27)20(31,19(30)34-13)6-33-18(29)8-3-11(23)15(26)12(24)4-8/h1-4,13,16,19,21-27,30-31H,5-6H2/t13-,16-,19?,20-/m0/s1 FEPAFOYQTIEEIS-WZKFEGCESA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Benzoic acids and derivatives (CHEMONTID:0000176) Hydroxybenzoic acid derivatives (CHEMONTID:0001248) Gallic acid and derivatives (CHEMONTID:0001251) +0397_00006 C16H18O9 3.08 C1[C@H]([C@H]([C@@H](C[C@@]1(C(=O)O)O)OC(=O)/C=C/C2=CC(=C(C=C2)O)O)O)O InChI=1S/C16H18O9/c17-9-3-1-8(5-10(9)18)2-4-13(20)25-12-7-16(24,15(22)23)6-11(19)14(12)21/h1-5,11-12,14,17-19,21,24H,6-7H2,(H,22,23)/b4-2+/t11-,12-,14-,16+/m1/s1 CWVRJTMFETXNAD-JUHZACGLSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Alcohols and polyols (CHEMONTID:0000129) Cyclic alcohols and derivatives (CHEMONTID:0001292) Cyclitols and derivatives (CHEMONTID:0002509) +0397_00007 C15H14O6 3.1 C1[C@@H]([C@H](OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)O InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15+/m0/s1 PFTAWBLQPZVEMU-DZGCQCFKSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Flavonoids (CHEMONTID:0000334) Flavans (CHEMONTID:0000337) Flavan-3-ols (CHEMONTID:0003012) Catechins (CHEMONTID:0001584) +0397_00008 C15H14O6 3.11 C1[C@H]([C@@H](OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)O InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15+/m1/s1 PFTAWBLQPZVEMU-HIFRSBDPSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Flavonoids (CHEMONTID:0000334) Flavans (CHEMONTID:0000337) Flavan-3-ols (CHEMONTID:0003012) Catechins (CHEMONTID:0001584) +0397_00010 C9H8O4 3.54 C1=CC(=C(C=C1/C=C/C(=O)O)O)O InChI=1S/C9H8O4/c10-7-3-1-6(5-8(7)11)2-4-9(12)13/h1-5,10-11H,(H,12,13)/b4-2+ QAIPRVGONGVQAS-DUXPYHPUSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Cinnamic acids and derivatives (CHEMONTID:0000476) Hydroxycinnamic acids and derivatives (CHEMONTID:0001391) Hydroxycinnamic acids (CHEMONTID:0002503) NA (NA) +0397_00011 C16H22O10 3.54 C=C[C@H]1[C@@H](OC=C2[C@]1(CCOC2=O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O InChI=1S/C16H22O10/c1-2-7-14(24-6-8-13(21)23-4-3-16(7,8)22)26-15-12(20)11(19)10(18)9(5-17)25-15/h2,6-7,9-12,14-15,17-20,22H,1,3-5H2/t7-,9+,10+,11-,12+,14-,15-,16+/m0/s1 HEYZWPRKKUGDCR-QBXMEVCASA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbohydrates and carbohydrate conjugates (CHEMONTID:0000011) Glycosyl compounds (CHEMONTID:0002105) O-glycosyl compounds (CHEMONTID:0002207) +0397_00012 C30H26O12 3.57 C1[C@H]([C@H](OC2=C1C(=CC(=C2[C@@H]3[C@H]([C@H](OC4=CC(=CC(=C34)O)O)C5=CC(=C(C=C5)O)O)O)O)O)C6=CC(=C(C=C6)O)O)O InChI=1S/C30H26O12/c31-13-7-20(37)24-23(8-13)41-29(12-2-4-16(33)19(36)6-12)27(40)26(24)25-21(38)10-17(34)14-9-22(39)28(42-30(14)25)11-1-3-15(32)18(35)5-11/h1-8,10,22,26-29,31-40H,9H2/t22-,26-,27-,28-,29-/m1/s1 XFZJEEAOWLFHDH-NFJBMHMQSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Flavonoids (CHEMONTID:0000334) Biflavonoids and polyflavonoids (CHEMONTID:0001586) NA (NA) NA (NA) +0397_00014 C16H18O10 3.67 COC1=C(C(=C2C(=C1)C=CC(=O)O2)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O InChI=1S/C16H18O10/c1-23-7-4-6-2-3-9(18)25-14(6)15(11(7)20)26-16-13(22)12(21)10(19)8(5-17)24-16/h2-4,8,10,12-13,16-17,19-22H,5H2,1H3/t8-,10-,12+,13-,16+/m1/s1 CRSFLLTWRCYNNX-QBNNUVSCSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Coumarins and derivatives (CHEMONTID:0000145) Coumarin glycosides (CHEMONTID:0001743) NA (NA) NA (NA) +0397_00018 C15H14O6 3.96 C1[C@H]([C@H](OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)O InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15-/m1/s1 PFTAWBLQPZVEMU-UKRRQHHQSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Flavonoids (CHEMONTID:0000334) Flavans (CHEMONTID:0000337) Flavan-3-ols (CHEMONTID:0003012) Catechins (CHEMONTID:0001584) +0397_00019 C17H24N2O4 3.97 CC(C)(C)OC(=O)N1CCC([C@H]1N)C(=O)OCC2=CC=CC=C2 InChI=1S/C17H24N2O4/c1-17(2,3)23-16(21)19-10-9-13(14(19)18)15(20)22-11-12-7-5-4-6-8-12/h4-8,13-14H,9-11,18H2,1-3H3/t13?,14-/m0/s1 MWWOMPCCBLHWMK-KZUDCZAMSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Beta amino acids and derivatives (CHEMONTID:0001878) +0397_00021 C10H12O4 4.07 C[C@@]12[C@H]3CC[C@@H]([C@@]1(C(=O)OC2=O)C)O3 InChI=1S/C10H12O4/c1-9-5-3-4-6(13-5)10(9,2)8(12)14-7(9)11/h5-6H,3-4H2,1-2H3/t5-,6+,9+,10- DHZBEENLJMYSHQ-XCVPVQRUSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Furofurans (CHEMONTID:0001816) NA (NA) NA (NA) NA (NA) +0397_00022 C16H20O9 4.08 C=C[C@H]1[C@@H](OC=C2C1=CCOC2=O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O InChI=1S/C16H20O9/c1-2-7-8-3-4-22-14(21)9(8)6-23-15(7)25-16-13(20)12(19)11(18)10(5-17)24-16/h2-3,6-7,10-13,15-20H,1,4-5H2/t7-,10-,11-,12+,13-,15+,16+/m1/s1 DUAGQYUORDTXOR-GPQRQXLASA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbohydrates and carbohydrate conjugates (CHEMONTID:0000011) Glycosyl compounds (CHEMONTID:0002105) O-glycosyl compounds (CHEMONTID:0002207) +0397_00023 C17H26O10 4.08 C[C@H]1[C@H](C[C@H]2[C@@H]1[C@@H](OC=C2C(=O)OC)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O InChI=1S/C17H26O10/c1-6-9(19)3-7-8(15(23)24-2)5-25-16(11(6)7)27-17-14(22)13(21)12(20)10(4-18)26-17/h5-7,9-14,16-22H,3-4H2,1-2H3/t6-,7+,9-,10+,11+,12+,13-,14+,16-,17-/m0/s1 AMBQHHVBBHTQBF-UOUCRYGSSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Prenol lipids (CHEMONTID:0000259) Terpene glycosides (CHEMONTID:0002049) Iridoid O-glycosides (CHEMONTID:0004081) NA (NA) +0397_00024 C15H20O8 4.11 C[C@@H]1C[C@H]([C@]2([C@@]13C[C@H]([C@]([C@@]24COC4=O)(C)O)OC(=O)[C@@H]3O)O)O InChI=1S/C15H20O8/c1-6-3-7(16)15(21)13(6)4-8(23-10(18)9(13)17)12(2,20)14(15)5-22-11(14)19/h6-9,16-17,20-21H,3-5H2,1-2H3/t6-,7-,8-,9+,12+,13+,14+,15-/m1/s1 GEVWHIDSUOMVRI-QWNPAUMXSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Prenol lipids (CHEMONTID:0000259) Terpene lactones (CHEMONTID:0001283) NA (NA) NA (NA) +0397_00025 C17H24O10 4.2 C[C@H]1CC(=O)[C@H]2[C@@H]1[C@@H](OC=C2C(=O)OC)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O InChI=1S/C17H24O10/c1-6-3-8(19)11-7(15(23)24-2)5-25-16(10(6)11)27-17-14(22)13(21)12(20)9(4-18)26-17/h5-6,9-14,16-18,20-22H,3-4H2,1-2H3/t6-,9+,10+,11-,12+,13-,14+,16-,17-/m0/s1 HLXRWTJXGMHOFN-XJSNKYLASA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Prenol lipids (CHEMONTID:0000259) Terpene glycosides (CHEMONTID:0002049) Iridoid O-glycosides (CHEMONTID:0004081) NA (NA) +0397_00026 C16H22O9 4.2 C=C[C@@H]1[C@@H]2CCOC(=O)C2=CO[C@H]1O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O InChI=1S/C16H22O9/c1-2-7-8-3-4-22-14(21)9(8)6-23-15(7)25-16-13(20)12(19)11(18)10(5-17)24-16/h2,6-8,10-13,15-20H,1,3-5H2/t7-,8+,10-,11-,12+,13-,15+,16+/m1/s1 VSJGJMKGNMDJCI-ZASXJUAOSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbohydrates and carbohydrate conjugates (CHEMONTID:0000011) Glycosyl compounds (CHEMONTID:0002105) O-glycosyl compounds (CHEMONTID:0002207) +0397_00027 C25H24O12 4.21 C1[C@H]([C@@H]([C@@H](C[C@]1(C(=O)O)OC(=O)/C=C/C2=CC(=C(C=C2)O)O)OC(=O)/C=C/C3=CC(=C(C=C3)O)O)O)O InChI=1S/C25H24O12/c26-15-5-1-13(9-17(15)28)3-7-21(31)36-20-12-25(24(34)35,11-19(30)23(20)33)37-22(32)8-4-14-2-6-16(27)18(29)10-14/h1-10,19-20,23,26-30,33H,11-12H2,(H,34,35)/b7-3+,8-4+/t19-,20-,23+,25-/m1/s1 YDDUMTOHNYZQPO-RVXRWRFUSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Alcohols and polyols (CHEMONTID:0000129) Cyclic alcohols and derivatives (CHEMONTID:0001292) Cyclitols and derivatives (CHEMONTID:0002509) +0397_00028 C29H44O12 4.25 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@H]2C[C@H]([C@@]3([C@@H]4[C@@H](CC[C@@]3(C2)O)[C@]5(CC[C@@H]([C@]5(C[C@H]4O)C)C6=CC(=O)OC6)O)CO)O)O)O)O InChI=1S/C29H44O12/c1-13-22(34)23(35)24(36)25(40-13)41-15-8-19(32)28(12-30)21-17(3-5-27(28,37)9-15)29(38)6-4-16(14-7-20(33)39-11-14)26(29,2)10-18(21)31/h7,13,15-19,21-25,30-32,34-38H,3-6,8-12H2,1-2H3/t13-,15-,16+,17+,18+,19+,21+,22-,23+,24+,25-,26+,27-,28+,29-/m0/s1 LPMXVESGRSUGHW-HBYQJFLCSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Steroids and steroid derivatives (CHEMONTID:0000258) Steroid lactones (CHEMONTID:0001125) Cardenolides and derivatives (CHEMONTID:0001555) Cardenolide glycosides and derivatives (CHEMONTID:0001559) +0397_00030 C27H30O15 4.51 C1=CC(=CC=C1C2=CC(=O)C3=C(C(=C(C=C3O2)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)O InChI=1S/C27H30O15/c28-7-15-19(32)22(35)24(37)26(40-15)18-14(41-27-25(38)23(36)20(33)16(8-29)42-27)6-13-17(21(18)34)11(31)5-12(39-13)9-1-3-10(30)4-2-9/h1-6,15-16,19-20,22-30,32-38H,7-8H2/t15-,16-,19-,20-,22+,23+,24-,25-,26+,27-/m1/s1 HGUVPEBGCAVWID-KETMJRJWSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Flavonoids (CHEMONTID:0000334) Flavonoid glycosides (CHEMONTID:0001111) Flavonoid O-glycosides (CHEMONTID:0001583) Flavonoid-7-O-glycosides (CHEMONTID:0003533) +0397_00031 C21H20O11 4.65 C1=CC(=C(C=C1C2=CC(=O)C3=C(O2)C=C(C(=C3O)[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O)O InChI=1S/C21H20O11/c22-6-14-17(27)19(29)20(30)21(32-14)16-11(26)5-13-15(18(16)28)10(25)4-12(31-13)7-1-2-8(23)9(24)3-7/h1-5,14,17,19-24,26-30H,6H2/t14-,17-,19+,20-,21+/m1/s1 ODBRNZZJSYPIDI-VJXVFPJBSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Flavonoids (CHEMONTID:0000334) Flavonoid glycosides (CHEMONTID:0001111) Flavonoid C-glycosides (CHEMONTID:0001737) NA (NA) +0397_00032 C9H8O3 4.67 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ NGSWKAQJJWESNS-ZZXKWVIFSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Cinnamic acids and derivatives (CHEMONTID:0000476) Hydroxycinnamic acids and derivatives (CHEMONTID:0001391) Hydroxycinnamic acids (CHEMONTID:0002503) NA (NA) +0397_00034 C21H20O12 4.85 C1=CC(=C(C=C1C2=CC(=O)C3=C(C(=C(C=C3O2)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O)O)O InChI=1S/C21H20O12/c22-6-14-17(27)19(29)20(30)21(33-14)32-13-5-12-15(18(28)16(13)26)10(25)4-11(31-12)7-1-2-8(23)9(24)3-7/h1-5,14,17,19-24,26-30H,6H2/t14-,17-,19+,20-,21-/m1/s1 HYPKUHLLPBGDLF-IAAKTDFRSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Flavonoids (CHEMONTID:0000334) Flavonoid glycosides (CHEMONTID:0001111) Flavonoid O-glycosides (CHEMONTID:0001583) Flavonoid-7-O-glycosides (CHEMONTID:0003533) +0397_00035 C33H40O19 4.85 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@@H]([C@@H]([C@H]([C@@H](O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)O[C@H]5[C@@H]([C@@H]([C@H]([C@@H](O5)C)O)O)O)C6=CC=C(C=C6)O)O)O)O)O)O)O InChI=1S/C33H40O19/c1-10-19(36)23(40)26(43)31(47-10)46-9-17-21(38)25(42)28(45)33(51-17)52-30-22(39)18-15(35)7-14(49-32-27(44)24(41)20(37)11(2)48-32)8-16(18)50-29(30)12-3-5-13(34)6-4-12/h3-8,10-11,17,19-21,23-28,31-38,40-45H,9H2,1-2H3/t10-,11-,17+,19-,20-,21-,23+,24+,25-,26+,27+,28+,31+,32-,33-/m0/s1 PEFASEPMJYRQBW-HKWQTAEVSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Flavonoids (CHEMONTID:0000334) Flavonoid glycosides (CHEMONTID:0001111) Flavonoid O-glycosides (CHEMONTID:0001583) Flavonoid-7-O-glycosides (CHEMONTID:0003533) +0397_00036 C21H20O11 4.86 C1=CC(=C(C=C1C2=CC(=O)C3=C(O2)C(=C(C=C3O)O)[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O InChI=1S/C21H20O11/c22-6-14-17(28)18(29)19(30)21(32-14)16-11(26)4-10(25)15-12(27)5-13(31-20(15)16)7-1-2-8(23)9(24)3-7/h1-5,14,17-19,21-26,28-30H,6H2/t14-,17-,18+,19-,21+/m1/s1 PLAPMLGJVGLZOV-VPRICQMDSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Flavonoids (CHEMONTID:0000334) Flavonoid glycosides (CHEMONTID:0001111) Flavonoid C-glycosides (CHEMONTID:0001737) Flavonoid 8-C-glycosides (CHEMONTID:0003535) +0397_00037 C26H28O16 4.94 C1[C@@H]([C@@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC(=C(C=C5)O)O)O)O)O)O)O)O InChI=1S/C26H28O16/c27-9-4-12(30)16-14(5-9)40-23(8-1-2-10(28)11(29)3-8)24(19(16)34)42-26-22(37)20(35)18(33)15(41-26)7-39-25-21(36)17(32)13(31)6-38-25/h1-5,13,15,17-18,20-22,25-33,35-37H,6-7H2/t13-,15+,17-,18+,20-,21+,22+,25-,26-/m0/s1 YNMFDPCLPIMRFD-KSPKLRDJSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Flavonoids (CHEMONTID:0000334) Flavonoid glycosides (CHEMONTID:0001111) Flavonoid O-glycosides (CHEMONTID:0001583) Flavonoid-3-O-glycosides (CHEMONTID:0003531) +0397_00038 C21H20O11 4.96 C1=CC(=C(C=C1C2=CC(=O)C3=C(O2)C=C(C=C3O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O)O InChI=1S/C21H20O11/c22-7-16-18(27)19(28)20(29)21(32-16)31-15-5-9(23)4-14-17(15)12(26)6-13(30-14)8-1-2-10(24)11(25)3-8/h1-6,16,18-25,27-29H,7H2/t16-,18-,19+,20-,21-/m1/s1 KBGKQZVCLWKUDQ-QNDFHXLGSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Flavonoids (CHEMONTID:0000334) Flavonoid glycosides (CHEMONTID:0001111) Flavonoid O-glycosides (CHEMONTID:0001583) NA (NA) +0397_00042 C22H26O11 5.12 C1=CO[C@H]([C@H]2[C@@H]1[C@@H](C=C2COC(=O)C3=CC=C(C=C3)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O InChI=1S/C22H26O11/c23-8-15-17(26)18(27)19(28)22(32-15)33-21-16-11(7-14(25)13(16)5-6-30-21)9-31-20(29)10-1-3-12(24)4-2-10/h1-7,13-19,21-28H,8-9H2/t13-,14+,15+,16+,17+,18-,19+,21-,22-/m0/s1 GLACGTLACKLUJX-QNAXTHAFSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Prenol lipids (CHEMONTID:0000259) Terpene glycosides (CHEMONTID:0002049) Iridoid O-glycosides (CHEMONTID:0004081) NA (NA) +0397_00046 C27H30O14 5.33 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC2=CC=C(C=C2)C3=CC(=O)C4=C(O3)C(=C(C=C4O)O)[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)O)O InChI=1S/C27H30O14/c1-9-19(32)21(34)24(37)27(38-9)39-11-4-2-10(3-5-11)15-7-14(31)17-12(29)6-13(30)18(25(17)40-15)26-23(36)22(35)20(33)16(8-28)41-26/h2-7,9,16,19-24,26-30,32-37H,8H2,1H3/t9-,16+,19-,20+,21+,22-,23+,24+,26-,27-/m0/s1 ZIIBNXKQZAUBRD-VVZHCWMZSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Flavonoids (CHEMONTID:0000334) Flavonoid glycosides (CHEMONTID:0001111) Flavonoid O-glycosides (CHEMONTID:0001583) NA (NA) +0397_00047 C10H10O4 5.36 COC1=C(C=CC(=C1)/C=C/C(=O)O)O InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+ KSEBMYQBYZTDHS-HWKANZROSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Cinnamic acids and derivatives (CHEMONTID:0000476) Hydroxycinnamic acids and derivatives (CHEMONTID:0001391) Hydroxycinnamic acids (CHEMONTID:0002503) NA (NA) +0397_00048 C27H30O16 5.37 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC(=C(C=C5)O)O)O)O)O)O)O)O InChI=1S/C27H30O16/c1-8-17(32)20(35)22(37)26(40-8)39-7-15-18(33)21(36)23(38)27(42-15)43-25-19(34)16-13(31)5-10(28)6-14(16)41-24(25)9-2-3-11(29)12(30)4-9/h2-6,8,15,17-18,20-23,26-33,35-38H,7H2,1H3/t8-,15+,17-,18+,20+,21-,22+,23+,26+,27-/m0/s1 IKGXIBQEEMLURG-NVPNHPEKSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Flavonoids (CHEMONTID:0000334) Flavonoid glycosides (CHEMONTID:0001111) Flavonoid O-glycosides (CHEMONTID:0001583) Flavonoid-3-O-glycosides (CHEMONTID:0003531) +0397_00049 C21H20O12 5.38 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC2=CC(=CC(=C2O)O)C3=C(C(=O)C4=C(C=C(C=C4O3)O)O)O)O)O)O InChI=1S/C21H20O12/c1-6-14(25)17(28)19(30)21(31-6)33-12-3-7(2-10(24)15(12)26)20-18(29)16(27)13-9(23)4-8(22)5-11(13)32-20/h2-6,14,17,19,21-26,28-30H,1H3/t6-,14-,17+,19+,21-/m0/s1 KPKDFSLIRPVPJF-YDOQJWOYSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Flavonoids (CHEMONTID:0000334) Flavonoid glycosides (CHEMONTID:0001111) Flavonoid O-glycosides (CHEMONTID:0001583) NA (NA) +0397_00050 C27H32O15 5.41 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=CC(=C4C(=O)C[C@H](OC4=C3)C5=CC(=C(C=C5)O)O)O)O)O)O)O)O)O InChI=1S/C27H32O15/c1-9-20(32)22(34)24(36)26(39-9)38-8-18-21(33)23(35)25(37)27(42-18)40-11-5-14(30)19-15(31)7-16(41-17(19)6-11)10-2-3-12(28)13(29)4-10/h2-6,9,16,18,20-30,32-37H,7-8H2,1H3/t9-,16-,18+,20-,21+,22+,23-,24+,25+,26+,27+/m0/s1 OMQADRGFMLGFJF-MNPJBKLOSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Flavonoids (CHEMONTID:0000334) Flavonoid glycosides (CHEMONTID:0001111) Flavonoid O-glycosides (CHEMONTID:0001583) Flavonoid-7-O-glycosides (CHEMONTID:0003533) +0397_00051 C11H12O5 5.42 COC1=CC(=CC(=C1O)OC)/C=C/C(=O)O InChI=1S/C11H12O5/c1-15-8-5-7(3-4-10(12)13)6-9(16-2)11(8)14/h3-6,14H,1-2H3,(H,12,13)/b4-3+ PCMORTLOPMLEFB-ONEGZZNKSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Cinnamic acids and derivatives (CHEMONTID:0000476) Hydroxycinnamic acids and derivatives (CHEMONTID:0001391) Hydroxycinnamic acids (CHEMONTID:0002503) NA (NA) +0397_00052 C21H20O12 5.44 C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O[C@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O)O)O)O InChI=1S/C21H20O12/c22-6-13-15(27)17(29)18(30)21(32-13)33-20-16(28)14-11(26)4-8(23)5-12(14)31-19(20)7-1-2-9(24)10(25)3-7/h1-5,13,15,17-18,21-27,29-30H,6H2/t13-,15+,17+,18-,21+/m1/s1 OVSQVDMCBVZWGM-DTGCRPNFSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Flavonoids (CHEMONTID:0000334) Flavonoid glycosides (CHEMONTID:0001111) Flavonoid O-glycosides (CHEMONTID:0001583) Flavonoid-3-O-glycosides (CHEMONTID:0003531) +0397_00053 C22H26O12 5.44 C1=CO[C@H]([C@H]2[C@@H]1[C@@H]([C@H]3[C@@]2(O3)CO)OC(=O)C4=CC=C(C=C4)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O InChI=1S/C22H26O12/c23-7-12-14(26)15(27)16(28)21(31-12)33-20-13-11(5-6-30-20)17(18-22(13,8-24)34-18)32-19(29)9-1-3-10(25)4-2-9/h1-6,11-18,20-21,23-28H,7-8H2/t11-,12-,13-,14-,15+,16-,17+,18+,20+,21+,22-/m1/s1 UXSACQOOWZMGSE-RWORTQBESA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbohydrates and carbohydrate conjugates (CHEMONTID:0000011) Glycosyl compounds (CHEMONTID:0002105) O-glycosyl compounds (CHEMONTID:0002207) +0397_00054 C21H20O10 5.46 C1=CC(=CC=C1C2=CC(=O)C3=C(O2)C(=C(C=C3O)O)[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O InChI=1S/C21H20O10/c22-7-14-17(27)18(28)19(29)21(31-14)16-11(25)5-10(24)15-12(26)6-13(30-20(15)16)8-1-3-9(23)4-2-8/h1-6,14,17-19,21-25,27-29H,7H2/t14-,17-,18+,19-,21+/m1/s1 SGEWCQFRYRRZDC-VPRICQMDSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Flavonoids (CHEMONTID:0000334) Flavonoid glycosides (CHEMONTID:0001111) Flavonoid C-glycosides (CHEMONTID:0001737) Flavonoid 8-C-glycosides (CHEMONTID:0003535) +0397_00055 C42H38O20 5.46 C1=CC2=C(C(=C1)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C(=O)C4=C([C@@H]2[C@H]5C6=C(C(=CC=C6)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)C(=O)C8=C5C=C(C=C8O)C(=O)O)C=C(C=C4O)C(=O)O InChI=1S/C42H38O20/c43-11-23-31(47)35(51)37(53)41(61-23)59-21-5-1-3-15-25(17-7-13(39(55)56)9-19(45)27(17)33(49)29(15)21)26-16-4-2-6-22(60-42-38(54)36(52)32(48)24(12-44)62-42)30(16)34(50)28-18(26)8-14(40(57)58)10-20(28)46/h1-10,23-26,31-32,35-38,41-48,51-54H,11-12H2,(H,55,56)(H,57,58)/t23-,24-,25-,26+,31-,32-,35+,36+,37-,38-,41-,42-/m1/s1 IPQVTOJGNYVQEO-AIFLABODSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Anthracenes (CHEMONTID:0000018) Anthracenecarboxylic acids and derivatives (CHEMONTID:0001911) Anthracenecarboxylic acids (CHEMONTID:0002424) NA (NA) +0397_00056 C21H18O11 5.47 C1=CC2=C(C(=C1)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C(=O)C4=C(C2=O)C=C(C=C4O)C(=O)O InChI=1S/C21H18O11/c22-6-12-16(25)18(27)19(28)21(32-12)31-11-3-1-2-8-14(11)17(26)13-9(15(8)24)4-7(20(29)30)5-10(13)23/h1-5,12,16,18-19,21-23,25,27-28H,6H2,(H,29,30)/t12-,16-,18+,19-,21-/m1/s1 WYKUTTFFZMQCGO-HTRBZNBPSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Anthracenes (CHEMONTID:0000018) Anthracenecarboxylic acids and derivatives (CHEMONTID:0001911) Anthracenecarboxylic acids (CHEMONTID:0002424) NA (NA) +0397_00057 C21H20O12 5.54 C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O)O)O InChI=1S/C21H20O12/c22-6-13-15(26)17(28)19(30)21(33-13)31-8-4-11(25)14-12(5-8)32-20(18(29)16(14)27)7-1-2-9(23)10(24)3-7/h1-5,13,15,17,19,21-26,28-30H,6H2/t13-,15-,17+,19-,21-/m1/s1 BBFYUPYFXSSMNV-HMGRVEAOSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Flavonoids (CHEMONTID:0000334) Flavonoid glycosides (CHEMONTID:0001111) Flavonoid O-glycosides (CHEMONTID:0001583) Flavonoid-7-O-glycosides (CHEMONTID:0003533) +0397_00058 C15H12O7 5.58 C1=CC(=C(C=C1[C@@H]2[C@H](C(=O)C3=C(C=C(C=C3O2)O)O)O)O)O InChI=1S/C15H12O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,14-19,21H/t14-,15+/m0/s1 CXQWRCVTCMQVQX-LSDHHAIUSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Flavonoids (CHEMONTID:0000334) Flavans (CHEMONTID:0000337) Flavanones (CHEMONTID:0001632) Flavanonols (CHEMONTID:0001362) +0397_00059 C21H20O12 5.59 C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O InChI=1S/C21H20O12/c22-6-13-15(27)17(29)18(30)21(32-13)33-20-16(28)14-11(26)4-8(23)5-12(14)31-19(20)7-1-2-9(24)10(25)3-7/h1-5,13,15,17-18,21-27,29-30H,6H2/t13-,15-,17+,18-,21+/m1/s1 OVSQVDMCBVZWGM-QSOFNFLRSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Flavonoids (CHEMONTID:0000334) Flavonoid glycosides (CHEMONTID:0001111) Flavonoid O-glycosides (CHEMONTID:0001583) Flavonoid-3-O-glycosides (CHEMONTID:0003531) +0397_00061 C9H8O3 5.67 C1=CC(=CC(=C1)O)/C=C/C(=O)O InChI=1S/C9H8O3/c10-8-3-1-2-7(6-8)4-5-9(11)12/h1-6,10H,(H,11,12)/b5-4+ KKSDGJDHHZEWEP-SNAWJCMRSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Cinnamic acids and derivatives (CHEMONTID:0000476) Hydroxycinnamic acids and derivatives (CHEMONTID:0001391) Hydroxycinnamic acids (CHEMONTID:0002503) NA (NA) +0397_00063 C21H20O11 5.78 C1=CC(=C(C=C1C2=CC(=O)C3=C(C=C(C=C3O2)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O)O InChI=1S/C21H20O11/c22-7-16-18(27)19(28)20(29)21(32-16)30-9-4-12(25)17-13(26)6-14(31-15(17)5-9)8-1-2-10(23)11(24)3-8/h1-6,16,18-25,27-29H,7H2/t16-,18-,19+,20-,21-/m1/s1 PEFNSGRTCBGNAN-QNDFHXLGSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Flavonoids (CHEMONTID:0000334) Flavonoid glycosides (CHEMONTID:0001111) Flavonoid O-glycosides (CHEMONTID:0001583) Flavonoid-7-O-glycosides (CHEMONTID:0003533) +0397_00065 C29H36O15 5.94 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H](O[C@@H]([C@H]2OC(=O)/C=C/C3=CC(=C(C=C3)O)O)CO)OCCC4=CC(=C(C=C4)O)O)O)O)O)O InChI=1S/C29H36O15/c1-13-22(36)23(37)24(38)29(41-13)44-27-25(39)28(40-9-8-15-3-6-17(32)19(34)11-15)42-20(12-30)26(27)43-21(35)7-4-14-2-5-16(31)18(33)10-14/h2-7,10-11,13,20,22-34,36-39H,8-9,12H2,1H3/b7-4+/t13-,20+,22-,23+,24+,25+,26+,27+,28+,29-/m0/s1 FBSKJMQYURKNSU-ZLSOWSIRSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Cinnamic acids and derivatives (CHEMONTID:0000476) Hydroxycinnamic acids and derivatives (CHEMONTID:0001391) Coumaric acids and derivatives (CHEMONTID:0000059) NA (NA) +0397_00067 C16H18O6 6.08 CC(C)([C@@H]1CC2=C(O1)C=C3C(=C2OC)C(=O)C=C(O3)CO)O InChI=1S/C16H18O6/c1-16(2,19)13-5-9-11(22-13)6-12-14(15(9)20-3)10(18)4-8(7-17)21-12/h4,6,13,17,19H,5,7H2,1-3H3/t13-/m0/s1 ATDBDSBKYKMRGZ-ZDUSSCGKSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Benzopyrans (CHEMONTID:0000123) 1-benzopyrans (CHEMONTID:0003410) Chromones (CHEMONTID:0000144) Furanochromones (CHEMONTID:0001735) +0397_00068 C28H32O16 6.25 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC(=C(C=C5)O)OC)O)O)O)O)O)O InChI=1S/C28H32O16/c1-9-18(32)21(35)23(37)27(41-9)40-8-16-19(33)22(36)24(38)28(43-16)44-26-20(34)17-13(31)6-11(29)7-15(17)42-25(26)10-3-4-12(30)14(5-10)39-2/h3-7,9,16,18-19,21-24,27-33,35-38H,8H2,1-2H3/t9-,16+,18-,19+,21+,22-,23+,24+,27+,28-/m0/s1 UIDGLYUNOUKLBM-GEBJFKNCSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Flavonoids (CHEMONTID:0000334) Flavonoid glycosides (CHEMONTID:0001111) Flavonoid O-glycosides (CHEMONTID:0001583) Flavonoid-3-O-glycosides (CHEMONTID:0003531) +0397_00069 C27H30O14 6.34 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=CC(=C4C(=C3)OC(=CC4=O)C5=CC=C(C=C5)O)O)O)O)O)O)O)O InChI=1S/C27H30O14/c1-10-20(31)22(33)24(35)26(38-10)37-9-18-21(32)23(34)25(36)27(41-18)39-13-6-14(29)19-15(30)8-16(40-17(19)7-13)11-2-4-12(28)5-3-11/h2-8,10,18,20-29,31-36H,9H2,1H3/t10-,18+,20-,21+,22+,23-,24+,25+,26+,27+/m0/s1 FKIYLTVJPDLUDL-SLNHTJRHSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Flavonoids (CHEMONTID:0000334) Flavonoid glycosides (CHEMONTID:0001111) Flavonoid O-glycosides (CHEMONTID:0001583) Flavonoid-7-O-glycosides (CHEMONTID:0003533) +0397_00070 C21H20O11 6.34 C1=CC(=CC=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O InChI=1S/C21H20O11/c22-7-13-15(26)17(28)18(29)21(31-13)32-20-16(27)14-11(25)5-10(24)6-12(14)30-19(20)8-1-3-9(23)4-2-8/h1-6,13,15,17-18,21-26,28-29H,7H2/t13-,15-,17+,18-,21+/m1/s1 JPUKWEQWGBDDQB-QSOFNFLRSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Flavonoids (CHEMONTID:0000334) Flavonoid glycosides (CHEMONTID:0001111) Flavonoid O-glycosides (CHEMONTID:0001583) Flavonoid-3-O-glycosides (CHEMONTID:0003531) +0397_00072 C21H24O9 6.35 COC1=C(C=C(C=C1)/C=C/C2=CC(=CC(=C2)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O InChI=1S/C21H24O9/c1-28-16-5-4-11(8-15(16)24)2-3-12-6-13(23)9-14(7-12)29-21-20(27)19(26)18(25)17(10-22)30-21/h2-9,17-27H,10H2,1H3/b3-2+/t17-,18-,19+,20-,21-/m1/s1 GKAJCVFOJGXVIA-DXKBKAGUSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Stilbenes (CHEMONTID:0000253) Stilbene glycosides (CHEMONTID:0000142) NA (NA) NA (NA) +0397_00073 C42H38O20 6.35 C1=CC2=C(C(=C1)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C(=O)C4=C([C@@H]2[C@@H]5C6=C(C(=CC=C6)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)C(=O)C8=C5C=C(C=C8O)C(=O)O)C=C(C=C4O)C(=O)O InChI=1S/C42H38O20/c43-11-23-31(47)35(51)37(53)41(61-23)59-21-5-1-3-15-25(17-7-13(39(55)56)9-19(45)27(17)33(49)29(15)21)26-16-4-2-6-22(60-42-38(54)36(52)32(48)24(12-44)62-42)30(16)34(50)28-18(26)8-14(40(57)58)10-20(28)46/h1-10,23-26,31-32,35-38,41-48,51-54H,11-12H2,(H,55,56)(H,57,58)/t23-,24-,25-,26-,31-,32-,35+,36+,37-,38-,41-,42-/m1/s1 IPQVTOJGNYVQEO-KGFNBKMBSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Anthracenes (CHEMONTID:0000018) Anthracenecarboxylic acids and derivatives (CHEMONTID:0001911) Anthracenecarboxylic acids (CHEMONTID:0002424) NA (NA) +0397_00074 C21H20O11 6.41 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC2=C(OC3=CC(=CC(=C3C2=O)O)O)C4=CC(=C(C=C4)O)O)O)O)O InChI=1S/C21H20O11/c1-7-15(26)17(28)18(29)21(30-7)32-20-16(27)14-12(25)5-9(22)6-13(14)31-19(20)8-2-3-10(23)11(24)4-8/h2-7,15,17-18,21-26,28-29H,1H3/t7-,15-,17+,18+,21-/m0/s1 OXGUCUVFOIWWQJ-HQBVPOQASA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Flavonoids (CHEMONTID:0000334) Flavonoid glycosides (CHEMONTID:0001111) Flavonoid O-glycosides (CHEMONTID:0001583) Flavonoid-3-O-glycosides (CHEMONTID:0003531) +0397_00075 C26H28O14 6.47 C1[C@@]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2OC3=CC(=C4C(=C3)OC(=CC4=O)C5=CC=C(C=C5)O)O)CO)O)O)O)(CO)O InChI=1S/C26H28O14/c27-8-18-20(32)21(33)22(40-25-23(34)26(35,9-28)10-36-25)24(39-18)37-13-5-14(30)19-15(31)7-16(38-17(19)6-13)11-1-3-12(29)4-2-11/h1-7,18,20-25,27-30,32-35H,8-10H2/t18-,20-,21+,22-,23+,24-,25+,26-/m1/s1 NTDLXWMIWOECHG-YRCFQSNFSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Flavonoids (CHEMONTID:0000334) Flavonoid glycosides (CHEMONTID:0001111) Flavonoid O-glycosides (CHEMONTID:0001583) Flavonoid-7-O-glycosides (CHEMONTID:0003533) +0397_00076 C27H30O15 6.53 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC=C(C=C5)O)O)O)O)O)O)O InChI=1S/C27H30O15/c1-9-17(31)20(34)22(36)26(39-9)38-8-15-18(32)21(35)23(37)27(41-15)42-25-19(33)16-13(30)6-12(29)7-14(16)40-24(25)10-2-4-11(28)5-3-10/h2-7,9,15,17-18,20-23,26-32,34-37H,8H2,1H3/t9-,15+,17-,18+,20+,21-,22+,23+,26+,27-/m0/s1 RTATXGUCZHCSNG-QHWHWDPRSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Flavonoids (CHEMONTID:0000334) Flavonoid glycosides (CHEMONTID:0001111) Flavonoid O-glycosides (CHEMONTID:0001583) Flavonoid-3-O-glycosides (CHEMONTID:0003531) +0397_00079 C9H8O3 6.63 C1=CC=C(C(=C1)/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-2-1-3-7(8)5-6-9(11)12/h1-6,10H,(H,11,12)/b6-5+ PMOWTIHVNWZYFI-AATRIKPKSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Cinnamic acids and derivatives (CHEMONTID:0000476) Hydroxycinnamic acids and derivatives (CHEMONTID:0001391) Hydroxycinnamic acids (CHEMONTID:0002503) NA (NA) +0397_00080 C21H20O10 6.65 C1=CC(=CC=C1C2=CC(=O)C3=C(C=C(C=C3O2)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O InChI=1S/C21H20O10/c22-8-16-18(26)19(27)20(28)21(31-16)29-11-5-12(24)17-13(25)7-14(30-15(17)6-11)9-1-3-10(23)4-2-9/h1-7,16,18-24,26-28H,8H2/t16-,18-,19+,20-,21-/m1/s1 KMOUJOKENFFTPU-QNDFHXLGSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Flavonoids (CHEMONTID:0000334) Flavonoid glycosides (CHEMONTID:0001111) Flavonoid O-glycosides (CHEMONTID:0001583) Flavonoid-7-O-glycosides (CHEMONTID:0003533) +0397_00082 C28H32O15 6.78 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=CC(=C4C(=C3)OC(=CC4=O)C5=CC(=C(C=C5)OC)O)O)O)O)O)O)O)O InChI=1S/C28H32O15/c1-10-21(32)23(34)25(36)27(40-10)39-9-19-22(33)24(35)26(37)28(43-19)41-12-6-14(30)20-15(31)8-17(42-18(20)7-12)11-3-4-16(38-2)13(29)5-11/h3-8,10,19,21-30,32-37H,9H2,1-2H3/t10-,19+,21-,22+,23+,24-,25+,26+,27+,28+/m0/s1 GZSOSUNBTXMUFQ-YFAPSIMESA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Flavonoids (CHEMONTID:0000334) Flavonoid glycosides (CHEMONTID:0001111) Flavonoid O-glycosides (CHEMONTID:0001583) Flavonoid-7-O-glycosides (CHEMONTID:0003533) +0397_00084 C28H34O15 6.9 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=CC(=C4C(=O)C[C@H](OC4=C3)C5=CC(=C(C=C5)OC)O)O)O)O)O)O)O)O InChI=1S/C28H34O15/c1-10-21(32)23(34)25(36)27(40-10)39-9-19-22(33)24(35)26(37)28(43-19)41-12-6-14(30)20-15(31)8-17(42-18(20)7-12)11-3-4-16(38-2)13(29)5-11/h3-7,10,17,19,21-30,32-37H,8-9H2,1-2H3/t10-,17-,19+,21-,22+,23+,24-,25+,26+,27+,28+/m0/s1 QUQPHWDTPGMPEX-QJBIFVCTSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Flavonoids (CHEMONTID:0000334) Flavonoid glycosides (CHEMONTID:0001111) Flavonoid O-glycosides (CHEMONTID:0001583) Flavonoid-7-O-glycosides (CHEMONTID:0003533) +0397_00088 C28H34O15 7.17 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2OC3=CC(=C4C(=O)C[C@H](OC4=C3)C5=CC(=C(C=C5)OC)O)O)CO)O)O)O)O)O InChI=1S/C28H34O15/c1-10-21(33)23(35)25(37)27(39-10)43-26-24(36)22(34)19(9-29)42-28(26)40-12-6-14(31)20-15(32)8-17(41-18(20)7-12)11-3-4-16(38-2)13(30)5-11/h3-7,10,17,19,21-31,33-37H,8-9H2,1-2H3/t10-,17-,19+,21-,22+,23+,24-,25+,26+,27-,28+/m0/s1 ARGKVCXINMKCAZ-UZRWAPQLSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Flavonoids (CHEMONTID:0000334) Flavonoid glycosides (CHEMONTID:0001111) Flavonoid O-glycosides (CHEMONTID:0001583) Flavonoid-7-O-glycosides (CHEMONTID:0003533) +0397_00090 C21H23O10 7.28 C1=CC(=CC=C1CCC(=O)C2=C(C=C(C=C2O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)[O-])O InChI=1S/C21H24O10/c22-9-16-18(27)19(28)20(29)21(31-16)30-15-8-12(24)7-14(26)17(15)13(25)6-3-10-1-4-11(23)5-2-10/h1-2,4-5,7-8,16,18-24,26-29H,3,6,9H2/p-1/t16-,18-,19+,20-,21-/m1/s1 IOUVKUPGCMBWBT-QNDFHXLGSA-M Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Flavonoids (CHEMONTID:0000334) Flavonoid glycosides (CHEMONTID:0001111) Flavonoid O-glycosides (CHEMONTID:0001583) NA (NA) +0397_00091 C14H12O3 7.31 C1=CC(=CC=C1/C=C/C2=CC(=CC(=C2)O)O)O InChI=1S/C14H12O3/c15-12-5-3-10(4-6-12)1-2-11-7-13(16)9-14(17)8-11/h1-9,15-17H/b2-1+ LUKBXSAWLPMMSZ-OWOJBTEDSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Stilbenes (CHEMONTID:0000253) NA (NA) NA (NA) NA (NA) +0397_00092 C21H22O9 7.33 C1=CC2=C(C(=C1)O)C(=O)C3=C([C@@H]2[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)C=C(C=C3O)CO InChI=1S/C21H22O9/c22-6-8-4-10-14(21-20(29)19(28)17(26)13(7-23)30-21)9-2-1-3-11(24)15(9)18(27)16(10)12(25)5-8/h1-5,13-14,17,19-26,28-29H,6-7H2/t13-,14-,17-,19+,20-,21+/m1/s1 AFHJQYHRLPMKHU-WEZNYRQKSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Anthracenes (CHEMONTID:0000018) NA (NA) NA (NA) NA (NA) +0397_00093 C24H28O11 7.38 C1=CC=C(C=C1)/C=C/C(=O)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)O[C@H]3[C@H]4[C@@H](C=CO3)[C@@H]([C@H]5[C@@]4(O5)CO)O)O)O)O InChI=1S/C24H28O11/c25-11-24-16-13(17(27)21(24)35-24)8-9-31-22(16)34-23-20(30)19(29)18(28)14(33-23)10-32-15(26)7-6-12-4-2-1-3-5-12/h1-9,13-14,16-23,25,27-30H,10-11H2/b7-6+/t13-,14-,16-,17+,18-,19+,20-,21+,22+,23+,24-/m1/s1 XZGPUOQGERGURE-LUVHZPKESA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Cinnamic acids and derivatives (CHEMONTID:0000476) Cinnamic acid esters (CHEMONTID:0003480) NA (NA) NA (NA) +0397_00094 C20H26O6 7.42 COC1=C(C=CC(=C1)C[C@@H](CO)[C@@H](CC2=CC(=C(C=C2)O)OC)CO)O InChI=1S/C20H26O6/c1-25-19-9-13(3-5-17(19)23)7-15(11-21)16(12-22)8-14-4-6-18(24)20(10-14)26-2/h3-6,9-10,15-16,21-24H,7-8,11-12H2,1-2H3/t15-,16-/m0/s1 PUETUDUXMCLALY-HOTGVXAUSA-N Organic compounds (CHEMONTID:0000000) Lignans, neolignans and related compounds (CHEMONTID:0001392) Dibenzylbutane lignans (CHEMONTID:0001969) Dibenzylbutanediol lignans (CHEMONTID:0001624) NA (NA) NA (NA) +0397_00096 C15H18O4 7.57 C[C@@H]1C[C@@H]2[C@H]([C@@H]([C@]3([C@H]1C=CC3=O)C)O)C(=C)C(=O)O2 InChI=1S/C15H18O4/c1-7-6-10-12(8(2)14(18)19-10)13(17)15(3)9(7)4-5-11(15)16/h4-5,7,9-10,12-13,17H,2,6H2,1,3H3/t7-,9+,10-,12-,13+,15+/m1/s1 ZVLOPMNVFLSSAA-XEPQRQSNSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Prenol lipids (CHEMONTID:0000259) Terpene lactones (CHEMONTID:0001283) Sesquiterpene lactones (CHEMONTID:0001543) NA (NA) +0397_00097 C21H22O9 7.74 C1=CC2=C(C(=C1)O)C(=O)C3=C([C@H]2[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)C=C(C=C3O)CO InChI=1S/C21H22O9/c22-6-8-4-10-14(21-20(29)19(28)17(26)13(7-23)30-21)9-2-1-3-11(24)15(9)18(27)16(10)12(25)5-8/h1-5,13-14,17,19-26,28-29H,6-7H2/t13-,14+,17-,19+,20-,21+/m1/s1 AFHJQYHRLPMKHU-OSYMLPPYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Anthracenes (CHEMONTID:0000018) NA (NA) NA (NA) NA (NA) +0397_00098 C29H42O10 7.85 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@H]2CC[C@@]3([C@H]4CC[C@@]5([C@H](CC[C@@]5([C@@H]4CC[C@@]3(C2)O)O)C6=CC(=O)OC6)C)C=O)O)O)O InChI=1S/C29H42O10/c1-15-22(32)23(33)24(34)25(38-15)39-17-3-8-27(14-30)19-4-7-26(2)18(16-11-21(31)37-13-16)6-10-29(26,36)20(19)5-9-28(27,35)12-17/h11,14-15,17-20,22-25,32-36H,3-10,12-13H2,1-2H3/t15-,17-,18+,19-,20+,22-,23+,24+,25-,26+,27-,28-,29-/m0/s1 HULMNSIAKWANQO-JQKSAQOKSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Steroids and steroid derivatives (CHEMONTID:0000258) Steroid lactones (CHEMONTID:0001125) Cardenolides and derivatives (CHEMONTID:0001555) Cardenolide glycosides and derivatives (CHEMONTID:0001559) +0397_00099 C22H22O9 7.93 COC1=CC=C(C=C1)C2=COC3=C(C2=O)C=CC(=C3)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O InChI=1S/C22H22O9/c1-28-12-4-2-11(3-5-12)15-10-29-16-8-13(6-7-14(16)18(15)24)30-22-21(27)20(26)19(25)17(9-23)31-22/h2-8,10,17,19-23,25-27H,9H2,1H3/t17-,19-,20+,21-,22-/m1/s1 MGJLSBDCWOSMHL-MIUGBVLSSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Isoflavonoids (CHEMONTID:0002506) Isoflavonoid O-glycosides (CHEMONTID:0000507) NA (NA) NA (NA) +0397_00102 C42H72O14 8.24 CC(=CCC[C@@](C)([C@H]1CC[C@@]2([C@@H]1[C@@H](C[C@H]3[C@]2(C[C@@H]([C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)C)O)C)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)C InChI=1S/C42H72O14/c1-20(2)10-9-13-42(8,56-37-34(52)32(50)30(48)25(19-44)55-37)21-11-15-40(6)28(21)22(45)16-26-39(5)14-12-27(46)38(3,4)35(39)23(17-41(26,40)7)53-36-33(51)31(49)29(47)24(18-43)54-36/h10,21-37,43-52H,9,11-19H2,1-8H3/t21-,22+,23-,24+,25+,26+,27-,28-,29+,30+,31-,32-,33+,34+,35-,36+,37-,39+,40+,41+,42-/m0/s1 YURJSTAIMNSZAE-HHNZYBFYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Prenol lipids (CHEMONTID:0000259) Terpene glycosides (CHEMONTID:0002049) Triterpene glycosides (CHEMONTID:0001580) Triterpene saponins (CHEMONTID:0002358) +0397_00103 C15H12O6 8.26 C1=CC(=C(C=C1/C=C/C(=O)C2=C(C=C(C=C2O)O)O)O)O InChI=1S/C15H12O6/c16-9-6-13(20)15(14(21)7-9)11(18)4-2-8-1-3-10(17)12(19)5-8/h1-7,16-17,19-21H/b4-2+ CRBYNQCDRNZCNX-DUXPYHPUSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Linear 1,3-diarylpropanoids (CHEMONTID:0003467) Chalcones and dihydrochalcones (CHEMONTID:0001630) 2'-Hydroxychalcones (CHEMONTID:0003472) NA (NA) +0397_00104 C20H24O9 8.28 C[C@@H]1C(=O)O[C@@H]2[C@]1([C@@]34C(=O)O[C@H]5[C@]3(C2)[C@@]6([C@@H](C5)C(C)(C)C)[C@H](C(=O)O[C@H]6O4)O)O InChI=1S/C20H24O9/c1-7-12(22)26-10-6-17-9-5-8(16(2,3)4)18(17)11(21)13(23)28-15(18)29-20(17,14(24)27-9)19(7,10)25/h7-11,15,21,25H,5-6H2,1-4H3/t7-,8+,9-,10+,11+,15+,17-,18+,19-,20-/m1/s1 FPUXKXIZEIDQKW-VKMVSBOZSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Prenol lipids (CHEMONTID:0000259) Terpene lactones (CHEMONTID:0001283) Diterpene lactones (CHEMONTID:0001538) Ginkgolides and bilobalides (CHEMONTID:0001768) +0397_00105 C20H26O7 8.32 C/C/1=C\CC/C(=C/[C@@H]2[C@@H]([C@H](C1)OC(=O)C(=C)[C@H](CO)O)C(=C)C(=O)O2)/CO InChI=1S/C20H26O7/c1-11-5-4-6-14(9-21)8-17-18(13(3)20(25)27-17)16(7-11)26-19(24)12(2)15(23)10-22/h5,8,15-18,21-23H,2-4,6-7,9-10H2,1H3/b11-5+,14-8-/t15-,16-,17+,18+/m0/s1 ZTDFZLVUIVPZDU-QGNHJMHWSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Prenol lipids (CHEMONTID:0000259) Terpene lactones (CHEMONTID:0001283) Sesquiterpene lactones (CHEMONTID:0001543) Germacranolides and derivatives (CHEMONTID:0001771) +0397_00106 C15H20O3 8.34 CC1=CC[C@H]([C@]2([C@H]1[C@@H]3[C@@H](CC2)C(=C)C(=O)O3)C)O InChI=1S/C15H20O3/c1-8-4-5-11(16)15(3)7-6-10-9(2)14(17)18-13(10)12(8)15/h4,10-13,16H,2,5-7H2,1,3H3/t10-,11+,12+,13-,15-/m0/s1 PLSSEPIRACGCBO-PFFFPCNUSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Prenol lipids (CHEMONTID:0000259) Terpene lactones (CHEMONTID:0001283) Sesquiterpene lactones (CHEMONTID:0001543) Eudesmanolides, secoeudesmanolides, and derivatives (CHEMONTID:0001772) +0397_00107 C48H78O20 8.38 C[C@@H]1CC[C@@]2(CC[C@]3(C(=CC[C@H]4[C@]3(C[C@H]([C@@H]5[C@@]4(C[C@H]([C@@H]([C@@]5(C)CO)O)O)C)O)C)[C@@H]2[C@H]1C)C)C(=O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O[C@H]8[C@@H]([C@@H]([C@H]([C@@H](O8)C)O)O)O)O)O)O)O)O InChI=1S/C48H78O20/c1-19-10-11-48(13-12-46(6)22(28(48)20(19)2)8-9-27-44(4)14-24(52)39(61)45(5,18-50)38(44)23(51)15-47(27,46)7)43(62)68-42-35(59)32(56)30(54)26(66-42)17-63-40-36(60)33(57)37(25(16-49)65-40)67-41-34(58)31(55)29(53)21(3)64-41/h8,19-21,23-42,49-61H,9-18H2,1-7H3/t19-,20+,21+,23-,24-,25-,26-,27-,28+,29+,30-,31-,32+,33-,34-,35-,36-,37-,38-,39+,40-,41+,42+,44-,45+,46+,47-,48+/m1/s1 BNMGUJRJUUDLHW-CIZDPPTDSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Prenol lipids (CHEMONTID:0000259) Terpene glycosides (CHEMONTID:0002049) Triterpene glycosides (CHEMONTID:0001580) Triterpene saponins (CHEMONTID:0002358) +0397_00111 C20H30O5 8.55 C[C@@]12CC[C@H]([C@@]([C@H]1CCC(=C)[C@H]2C/C=C/3\[C@@H](COC3=O)O)(C)CO)O InChI=1S/C20H30O5/c1-12-4-7-16-19(2,9-8-17(23)20(16,3)11-21)14(12)6-5-13-15(22)10-25-18(13)24/h5,14-17,21-23H,1,4,6-11H2,2-3H3/b13-5+/t14-,15-,16+,17-,19+,20+/m1/s1 BOJKULTULYSRAS-OTESTREVSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Lactones (CHEMONTID:0000050) Gamma butyrolactones (CHEMONTID:0001245) NA (NA) NA (NA) +0397_00112 C12H14O5 8.56 COC1=CC(=CC(=C1OC)OC)/C=C/C(=O)O InChI=1S/C12H14O5/c1-15-9-6-8(4-5-11(13)14)7-10(16-2)12(9)17-3/h4-7H,1-3H3,(H,13,14)/b5-4+ YTFVRYKNXDADBI-SNAWJCMRSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Cinnamic acids and derivatives (CHEMONTID:0000476) Hydroxycinnamic acids and derivatives (CHEMONTID:0001391) Coumaric acids and derivatives (CHEMONTID:0000059) NA (NA) +0397_00113 C16H16O6 8.56 CC(C)([C@@H](COC1=C2C=CC(=O)OC2=CC3=C1C=CO3)O)O InChI=1S/C16H16O6/c1-16(2,19)13(17)8-21-15-9-3-4-14(18)22-12(9)7-11-10(15)5-6-20-11/h3-7,13,17,19H,8H2,1-2H3/t13-/m1/s1 PEWFWDOPJISUOK-CYBMUJFWSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Coumarins and derivatives (CHEMONTID:0000145) Furanocoumarins (CHEMONTID:0000358) Linear furanocoumarins (CHEMONTID:0002569) Psoralens (CHEMONTID:0000202) +0397_00115 C14H12O3 8.84 C1=CC(=CC=C1/C=C\C2=CC(=CC(=C2)O)O)O InChI=1S/C14H12O3/c15-12-5-3-10(4-6-12)1-2-11-7-13(16)9-14(17)8-11/h1-9,15-17H/b2-1- LUKBXSAWLPMMSZ-UPHRSURJSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Stilbenes (CHEMONTID:0000253) NA (NA) NA (NA) NA (NA) +0397_00116 C9H8O2 8.88 C1=CC=C(C=C1)/C=C/C(=O)O InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ WBYWAXJHAXSJNI-VOTSOKGWSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Cinnamic acids and derivatives (CHEMONTID:0000476) Cinnamic acids (CHEMONTID:0002504) NA (NA) NA (NA) +0397_00117 C17H18O7 8.94 CC(C)([C@@H](COC1=C2C(=C(C3=C1OC(=O)C=C3)OC)C=CO2)O)O InChI=1S/C17H18O7/c1-17(2,20)11(18)8-23-16-14-10(6-7-22-14)13(21-3)9-4-5-12(19)24-15(9)16/h4-7,11,18,20H,8H2,1-3H3/t11-/m1/s1 PKRPFNXROFUNDE-LLVKDONJSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Coumarins and derivatives (CHEMONTID:0000145) Furanocoumarins (CHEMONTID:0000358) Linear furanocoumarins (CHEMONTID:0002569) Psoralens (CHEMONTID:0000202) +0397_00118 C23H34O5 9.23 C[C@]12CC[C@@H](C[C@H]1CC[C@@H]3[C@@H]2CC[C@]4([C@@]3(C[C@@H]([C@@H]4C5=CC(=O)OC5)O)O)C)O InChI=1S/C23H34O5/c1-21-7-5-15(24)10-14(21)3-4-17-16(21)6-8-22(2)20(13-9-19(26)28-12-13)18(25)11-23(17,22)27/h9,14-18,20,24-25,27H,3-8,10-12H2,1-2H3/t14-,15+,16+,17-,18+,20+,21+,22-,23+/m1/s1 PVAMXWLZJKTXFW-VQMOFDJESA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Steroids and steroid derivatives (CHEMONTID:0000258) Steroid lactones (CHEMONTID:0001125) Cardenolides and derivatives (CHEMONTID:0001555) NA (NA) +0397_00120 C24H30O11 9.25 C[C@@]1(C[C@H]([C@]2([C@@H]1[C@@H](OC=C2)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O)OC(=O)/C=C/C4=CC=CC=C4 InChI=1S/C24H30O11/c1-23(35-16(27)8-7-13-5-3-2-4-6-13)11-15(26)24(31)9-10-32-22(20(23)24)34-21-19(30)18(29)17(28)14(12-25)33-21/h2-10,14-15,17-22,25-26,28-31H,11-12H2,1H3/b8-7+/t14-,15-,17-,18+,19-,20-,21+,22+,23+,24-/m1/s1 KVRQGMOSZKPBNS-FMHLWDFHSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Prenol lipids (CHEMONTID:0000259) Terpene glycosides (CHEMONTID:0002049) Iridoid O-glycosides (CHEMONTID:0004081) NA (NA) +0397_00122 C48H78O19 9.31 C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(C[C@H]([C@@H]([C@@]5(C)CO)O)O)C)C)[C@@H]2[C@H]1C)C)C(=O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O[C@H]8[C@@H]([C@@H]([C@H]([C@@H](O8)C)O)O)O)O)O)O)O)O InChI=1S/C48H78O19/c1-20-10-13-48(15-14-46(6)23(29(48)21(20)2)8-9-28-44(4)16-24(51)39(60)45(5,19-50)27(44)11-12-47(28,46)7)43(61)67-42-36(58)33(55)31(53)26(65-42)18-62-40-37(59)34(56)38(25(17-49)64-40)66-41-35(57)32(54)30(52)22(3)63-41/h8,20-22,24-42,49-60H,9-19H2,1-7H3/t20-,21+,22+,24-,25-,26-,27-,28-,29+,30+,31-,32-,33+,34-,35-,36-,37-,38-,39+,40-,41+,42+,44+,45+,46-,47-,48+/m1/s1 WYQVAPGDARQUBT-FGWHUCSPSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Prenol lipids (CHEMONTID:0000259) Terpene glycosides (CHEMONTID:0002049) Triterpene glycosides (CHEMONTID:0001580) Triterpene saponins (CHEMONTID:0002358) +0397_00123 C15H12O5 9.54 C1=CC(=C(C=C1/C=C/C(=O)C2=C(C=C(C=C2)O)O)O)O InChI=1S/C15H12O5/c16-10-3-4-11(14(19)8-10)12(17)5-1-9-2-6-13(18)15(20)7-9/h1-8,16,18-20H/b5-1+ AYMYWHCQALZEGT-ORCRQEGFSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Linear 1,3-diarylpropanoids (CHEMONTID:0003467) Chalcones and dihydrochalcones (CHEMONTID:0001630) 2'-Hydroxychalcones (CHEMONTID:0003472) NA (NA) +0397_00125 C9H8O 9.59 C1=CC=C(C=C1)/C=C/C=O InChI=1S/C9H8O/c10-8-4-7-9-5-2-1-3-6-9/h1-8H/b7-4+ KJPRLNWUNMBNBZ-QPJJXVBHSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Cinnamaldehydes (CHEMONTID:0000029) NA (NA) NA (NA) NA (NA) +0397_00129 C25H22O10 9.74 COC1=C(C=CC(=C1)[C@@H]2[C@H](OC3=C(O2)C=C(C=C3)[C@@H]4[C@H](C(=O)C5=C(C=C(C=C5O4)O)O)O)CO)O InChI=1S/C25H22O10/c1-32-17-6-11(2-4-14(17)28)24-20(10-26)33-16-5-3-12(7-18(16)34-24)25-23(31)22(30)21-15(29)8-13(27)9-19(21)35-25/h2-9,20,23-29,31H,10H2,1H3/t20-,23+,24-,25-/m1/s1 SEBFKMXJBCUCAI-HKTJVKLFSA-N Organic compounds (CHEMONTID:0000000) Lignans, neolignans and related compounds (CHEMONTID:0001392) Flavonolignans (CHEMONTID:0001844) NA (NA) NA (NA) NA (NA) +0397_00131 C22H30O6 9.78 C[C@@H]1C=C(C(=O)[C@]2([C@H]1C[C@@H]3[C@@]4([C@@H]2C(=O)C(=C([C@@H]4CC(O3)O)C)OC)C)C)OC InChI=1S/C22H30O6/c1-10-7-14(26-5)20(25)22(4)12(10)8-15-21(3)13(9-16(23)28-15)11(2)18(27-6)17(24)19(21)22/h7,10,12-13,15-16,19,23H,8-9H2,1-6H3/t10-,12+,13+,15-,16?,19+,21-,22+/m1/s1 BDQNCUODBJZKIY-NUPPOKJBSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Prenol lipids (CHEMONTID:0000259) Terpene lactones (CHEMONTID:0001283) Quassinoids (CHEMONTID:0002119) NA (NA) +0397_00133 C22H28O6 9.85 C[C@@H]1C=C(C(=O)[C@]2([C@H]1C[C@@H]3[C@@]4([C@@H]2C(=O)C(=C([C@@H]4CC(=O)O3)C)OC)C)C)OC InChI=1S/C22H28O6/c1-10-7-14(26-5)20(25)22(4)12(10)8-15-21(3)13(9-16(23)28-15)11(2)18(27-6)17(24)19(21)22/h7,10,12-13,15,19H,8-9H2,1-6H3/t10-,12+,13+,15-,19+,21-,22+/m1/s1 IOSXSVZRTUWBHC-LBTVDEKVSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Prenol lipids (CHEMONTID:0000259) Terpene lactones (CHEMONTID:0001283) Quassinoids (CHEMONTID:0002119) NA (NA) +0397_00137 C49H76O20 10.02 C[C@@H]1[C@H]([C@H](C[C@@H](O1)O[C@H]2CC[C@]3([C@@H](C2)CC[C@@H]4[C@@H]3C[C@H]([C@]5([C@@]4(CC[C@@H]5C6=CC(=O)OC6)O)C)O)C)O)O[C@H]7C[C@@H]([C@@H]([C@H](O7)C)O[C@H]8C[C@@H]([C@@H]([C@H](O8)C)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)OC(=O)C)O InChI=1S/C49H76O20/c1-21-43(67-38-17-32(53)44(22(2)62-38)68-39-18-33(64-24(4)51)45(23(3)63-39)69-46-42(58)41(57)40(56)34(19-50)66-46)31(52)16-37(61-21)65-27-9-11-47(5)26(14-27)7-8-29-30(47)15-35(54)48(6)28(10-12-49(29,48)59)25-13-36(55)60-20-25/h13,21-23,26-35,37-46,50,52-54,56-59H,7-12,14-20H2,1-6H3/t21-,22-,23-,26-,27+,28-,29-,30+,31+,32+,33+,34-,35-,37+,38+,39+,40-,41+,42-,43-,44-,45-,46+,47+,48+,49+/m1/s1 JAYAGJDXJIDEKI-PTGWOZRBSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Steroids and steroid derivatives (CHEMONTID:0000258) Steroid lactones (CHEMONTID:0001125) Cardenolides and derivatives (CHEMONTID:0001555) Cardenolide glycosides and derivatives (CHEMONTID:0001559) +0397_00138 C12H18O3 10.04 CC/C=C\C[C@@H]1[C@H](CCC1=O)CC(=O)O InChI=1S/C12H18O3/c1-2-3-4-5-10-9(8-12(14)15)6-7-11(10)13/h3-4,9-10H,2,5-8H2,1H3,(H,14,15)/b4-3-/t9-,10-/m1/s1 ZNJFBWYDHIGLCU-HWKXXFMVSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Fatty Acyls (CHEMONTID:0003909) Lineolic acids and derivatives (CHEMONTID:0000504) Jasmonic acids (CHEMONTID:0000512) NA (NA) +0397_00141 C38H60O18 10.18 C[C@@]12CCC[C@@]([C@H]1CC[C@]34[C@H]2CC[C@](C3)(C(=C)C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)(C)C(=O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O InChI=1S/C38H60O18/c1-16-11-37-9-5-20-35(2,7-4-8-36(20,3)34(50)55-32-29(49)26(46)23(43)18(13-40)52-32)21(37)6-10-38(16,15-37)56-33-30(27(47)24(44)19(14-41)53-33)54-31-28(48)25(45)22(42)17(12-39)51-31/h17-33,39-49H,1,4-15H2,2-3H3/t17-,18-,19-,20+,21+,22-,23-,24-,25+,26+,27+,28-,29-,30-,31+,32+,33+,35-,36-,37-,38+/m1/s1 UEDUENGHJMELGK-HYDKPPNVSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Prenol lipids (CHEMONTID:0000259) Terpene glycosides (CHEMONTID:0002049) Diterpene glycosides (CHEMONTID:0001755) Steviol glycosides (CHEMONTID:0001756) +0397_00142 C41H64O14 10.18 C[C@@H]1[C@H]([C@H](C[C@@H](O1)O[C@@H]2[C@H](O[C@H](C[C@@H]2O)O[C@@H]3[C@H](O[C@H](C[C@@H]3O)O[C@H]4CC[C@]5([C@@H](C4)CC[C@@H]6[C@@H]5C[C@H]([C@]7([C@@]6(CC[C@@H]7C8=CC(=O)OC8)O)C)O)C)C)C)O)O InChI=1S/C41H64O14/c1-19-36(47)28(42)15-34(50-19)54-38-21(3)52-35(17-30(38)44)55-37-20(2)51-33(16-29(37)43)53-24-8-10-39(4)23(13-24)6-7-26-27(39)14-31(45)40(5)25(9-11-41(26,40)48)22-12-32(46)49-18-22/h12,19-21,23-31,33-38,42-45,47-48H,6-11,13-18H2,1-5H3/t19-,20-,21-,23-,24+,25-,26-,27+,28+,29+,30+,31-,33+,34+,35+,36-,37-,38-,39+,40+,41+/m1/s1 LTMHDMANZUZIPE-PUGKRICDSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Steroids and steroid derivatives (CHEMONTID:0000258) Steroid lactones (CHEMONTID:0001125) Cardenolides and derivatives (CHEMONTID:0001555) Cardenolide glycosides and derivatives (CHEMONTID:0001559) +0397_00144 C16H14O6 10.28 COC1=C(C=C(C=C1)[C@@H]2CC(=O)C3=C(C=C(C=C3O2)O)O)O InChI=1S/C16H14O6/c1-21-13-3-2-8(4-10(13)18)14-7-12(20)16-11(19)5-9(17)6-15(16)22-14/h2-6,14,17-19H,7H2,1H3/t14-/m0/s1 AIONOLUJZLIMTK-AWEZNQCLSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Flavonoids (CHEMONTID:0000334) O-methylated flavonoids (CHEMONTID:0002585) 4'-O-methylated flavonoids (CHEMONTID:0002596) NA (NA) +0397_00146 C42H72O14 10.83 CC(=CCC[C@@](C)([C@H]1CC[C@@]2([C@@H]1[C@@H](C[C@H]3[C@]2(C[C@@H]([C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)C)O)C)O)C InChI=1S/C42H72O14/c1-20(2)10-9-13-42(8,52)21-11-15-40(6)28(21)22(45)16-26-39(5)14-12-27(46)38(3,4)35(39)23(17-41(26,40)7)53-37-34(32(50)30(48)25(19-44)55-37)56-36-33(51)31(49)29(47)24(18-43)54-36/h10,21-37,43-52H,9,11-19H2,1-8H3/t21-,22+,23-,24+,25+,26+,27-,28-,29+,30+,31-,32-,33+,34+,35-,36-,37+,39+,40+,41+,42-/m0/s1 UZIOUZHBUYLDHW-XUBRWZAZSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Prenol lipids (CHEMONTID:0000259) Terpene glycosides (CHEMONTID:0002049) Triterpene glycosides (CHEMONTID:0001580) Triterpene saponins (CHEMONTID:0002358) +0397_00147 C22H22O8 10.88 COC1=CC(=CC(=C1OC)OC)[C@H]2[C@@H]3[C@H](COC3=O)[C@H](C4=CC5=C(C=C24)OCO5)O InChI=1S/C22H22O8/c1-25-16-4-10(5-17(26-2)21(16)27-3)18-11-6-14-15(30-9-29-14)7-12(11)20(23)13-8-28-22(24)19(13)18/h4-7,13,18-20,23H,8-9H2,1-3H3/t13-,18+,19-,20-/m0/s1 YJGVMLPVUAXIQN-XVVDYKMHSA-N Organic compounds (CHEMONTID:0000000) Lignans, neolignans and related compounds (CHEMONTID:0001392) Lignan lactones (CHEMONTID:0001510) Podophyllotoxins (CHEMONTID:0000047) NA (NA) NA (NA) +0397_00151 C26H40O8 11.29 C[C@]1(CCC[C@@]2([C@@H]1CCC(=C)[C@H]2CCC3=CCOC3=O)C)CO[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O InChI=1S/C26H40O8/c1-15-5-8-19-25(2,14-33-24-22(30)21(29)20(28)18(13-27)34-24)10-4-11-26(19,3)17(15)7-6-16-9-12-32-23(16)31/h9,17-22,24,27-30H,1,4-8,10-14H2,2-3H3/t17-,18-,19-,20-,21+,22-,24-,25+,26+/m1/s1 YGCYRQKJYWQXHG-RDNQFMDVSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Prenol lipids (CHEMONTID:0000259) Terpene glycosides (CHEMONTID:0002049) Diterpene glycosides (CHEMONTID:0001755) NA (NA) +0397_00153 C30H42O8 11.48 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@H]2CC[C@@]3([C@H]4CC[C@@]5([C@H](CC[C@@]5([C@@H]4CCC3=C2)O)C6=COC(=O)C=C6)C)C)O)O)O InChI=1S/C30H42O8/c1-16-24(32)25(33)26(34)27(37-16)38-19-8-11-28(2)18(14-19)5-6-22-21(28)9-12-29(3)20(10-13-30(22,29)35)17-4-7-23(31)36-15-17/h4,7,14-16,19-22,24-27,32-35H,5-6,8-13H2,1-3H3/t16-,19-,20+,21-,22+,24-,25+,26+,27-,28-,29+,30-/m0/s1 MYEJFUXQJGHEQK-ALRJYLEOSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Steroids and steroid derivatives (CHEMONTID:0000258) Steroid lactones (CHEMONTID:0001125) Bufanolides and derivatives (CHEMONTID:0001557) NA (NA) +0397_00155 C28H38O6 11.74 CC1=C(C(=O)O[C@H](C1)[C@@H](C)[C@H]2CC[C@@H]3[C@@]2(CC[C@H]4[C@H]3C[C@@H]5[C@]6([C@@]4(C(=O)C=C[C@@H]6O)C)O5)C)CO InChI=1S/C28H38O6/c1-14-11-21(33-25(32)17(14)13-29)15(2)18-5-6-19-16-12-24-28(34-24)23(31)8-7-22(30)27(28,4)20(16)9-10-26(18,19)3/h7-8,15-16,18-21,23-24,29,31H,5-6,9-13H2,1-4H3/t15-,16-,18+,19-,20-,21+,23-,24+,26+,27-,28+/m0/s1 DBRXOUCRJQVYJQ-CKNDUULBSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Steroids and steroid derivatives (CHEMONTID:0000258) Steroid lactones (CHEMONTID:0001125) Withanolides and derivatives (CHEMONTID:0001560) NA (NA) +0397_00156 C16H14O5 11.77 CC1([C@H](O1)COC2=C3C(=CC4=C2OC=C4)C=CC(=O)O3)C InChI=1S/C16H14O5/c1-16(2)11(21-16)8-19-15-13-10(5-6-18-13)7-9-3-4-12(17)20-14(9)15/h3-7,11H,8H2,1-2H3/t11-/m1/s1 CTJZWFCPUDPLME-LLVKDONJSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Coumarins and derivatives (CHEMONTID:0000145) Furanocoumarins (CHEMONTID:0000358) Linear furanocoumarins (CHEMONTID:0002569) Psoralens (CHEMONTID:0000202) +0397_00161 C20H28O4 12.1 C[C@@]12CC[C@H]([C@@]([C@H]1CCC(=C)[C@@H]2C/C=C/3\C=COC3=O)(C)CO)O InChI=1S/C20H28O4/c1-13-4-7-16-19(2,10-8-17(22)20(16,3)12-21)15(13)6-5-14-9-11-24-18(14)23/h5,9,11,15-17,21-22H,1,4,6-8,10,12H2,2-3H3/b14-5+/t15-,16-,17+,19-,20-/m0/s1 YIIRVUDGRKEWBV-CZUXAOBFSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Dihydrofurans (CHEMONTID:0001983) Furanones (CHEMONTID:0001982) Butenolides (CHEMONTID:0002223) NA (NA) +0397_00165 C28H38O6 12.53 CC1=C(C(=O)O[C@H](C1)[C@@H](C)[C@H]2CC[C@@H]3[C@@]2(CC[C@H]4[C@H]3[C@H]5[C@H](O5)[C@@]6([C@@]4(C(=O)C=CC6)C)O)C)CO InChI=1S/C28H38O6/c1-14-12-20(33-25(31)16(14)13-29)15(2)17-7-8-18-22-19(9-11-26(17,18)3)27(4)21(30)6-5-10-28(27,32)24-23(22)34-24/h5-6,15,17-20,22-24,29,32H,7-13H2,1-4H3/t15-,17+,18-,19-,20+,22-,23-,24-,26+,27-,28-/m0/s1 AWVMHXZWAKRDGG-MEBIVHGNSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Steroids and steroid derivatives (CHEMONTID:0000258) Steroid lactones (CHEMONTID:0001125) Withanolides and derivatives (CHEMONTID:0001560) NA (NA) +0397_00166 C41H64O14 12.57 C[C@@H]1[C@H]([C@H](C[C@@H](O1)O[C@@H]2[C@H](O[C@H](C[C@@H]2O)O[C@@H]3[C@H](O[C@H](C[C@@H]3O)O[C@H]4CC[C@]5([C@@H](C4)CC[C@@H]6[C@@H]5CC[C@]7([C@@]6(C[C@@H]([C@@H]7C8=CC(=O)OC8)O)O)C)C)C)C)O)O InChI=1S/C41H64O14/c1-19-36(47)27(42)14-33(50-19)54-38-21(3)52-34(16-29(38)44)55-37-20(2)51-32(15-28(37)43)53-24-8-10-39(4)23(13-24)6-7-26-25(39)9-11-40(5)35(22-12-31(46)49-18-22)30(45)17-41(26,40)48/h12,19-21,23-30,32-38,42-45,47-48H,6-11,13-18H2,1-5H3/t19-,20-,21-,23-,24+,25+,26-,27+,28+,29+,30+,32+,33+,34+,35+,36-,37-,38-,39+,40-,41+/m1/s1 LKRDZKPBAOKJBT-CNPIRKNPSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Steroids and steroid derivatives (CHEMONTID:0000258) Steroid lactones (CHEMONTID:0001125) Cardenolides and derivatives (CHEMONTID:0001555) Cardenolide glycosides and derivatives (CHEMONTID:0001559) +0397_00168 C14H14O3 12.66 COC1=CC(=O)O[C@H](C1)/C=C/C2=CC=CC=C2 InChI=1S/C14H14O3/c1-16-13-9-12(17-14(15)10-13)8-7-11-5-3-2-4-6-11/h2-8,10,12H,9H2,1H3/b8-7+/t12-/m0/s1 XEAQIWGXBXCYFX-GUOLPTJISA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Kavalactones (CHEMONTID:0001761) NA (NA) NA (NA) NA (NA) +0397_00170 C17H16O6 12.74 CC1([C@H](O1)COC2=C3C(=C(C4=C2OC(=O)C=C4)OC)C=CO3)C InChI=1S/C17H16O6/c1-17(2)11(23-17)8-21-16-14-10(6-7-20-14)13(19-3)9-4-5-12(18)22-15(9)16/h4-7,11H,8H2,1-3H3/t11-/m1/s1 ORBITTMJKIGFNH-LLVKDONJSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Coumarins and derivatives (CHEMONTID:0000145) Furanocoumarins (CHEMONTID:0000358) Linear furanocoumarins (CHEMONTID:0002569) Psoralens (CHEMONTID:0000202) +0397_00179 C16H14O5 13.25 COC1=CC(=C2C(=O)C[C@H](OC2=C1)C3=CC=C(C=C3)O)O InChI=1S/C16H14O5/c1-20-11-6-12(18)16-13(19)8-14(21-15(16)7-11)9-2-4-10(17)5-3-9/h2-7,14,17-18H,8H2,1H3/t14-/m0/s1 DJOJDHGQRNZXQQ-AWEZNQCLSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Flavonoids (CHEMONTID:0000334) O-methylated flavonoids (CHEMONTID:0002585) 7-O-methylated flavonoids (CHEMONTID:0002592) NA (NA) +0397_00180 C17H26O4 13.47 CCCCC[C@@H](CC(=O)CCC1=CC(=C(C=C1)O)OC)O InChI=1S/C17H26O4/c1-3-4-5-6-14(18)12-15(19)9-7-13-8-10-16(20)17(11-13)21-2/h8,10-11,14,18,20H,3-7,9,12H2,1-2H3/t14-/m0/s1 NLDDIKRKFXEWBK-AWEZNQCLSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Phenols (CHEMONTID:0000134) Methoxyphenols (CHEMONTID:0000190) Gingerols (CHEMONTID:0001705) NA (NA) +0397_00182 C15H16O3 13.73 C/C/1=C\CCC2=C[C@H](C3=C(C1)OC=C3C)OC2=O InChI=1S/C15H16O3/c1-9-4-3-5-11-7-13(18-15(11)16)14-10(2)8-17-12(14)6-9/h4,7-8,13H,3,5-6H2,1-2H3/b9-4+/t13-/m1/s1 LWCKQMHMTSRRAA-QGQQYVBWSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Dihydrofurans (CHEMONTID:0001983) Furanones (CHEMONTID:0001982) Butenolides (CHEMONTID:0002223) NA (NA) +0397_00185 C32H48O9 13.96 C[C@H]1[C@@H]([C@H](C[C@@H](O1)O[C@H]2CC[C@]3([C@@H](C2)CC[C@@H]4[C@@H]3CC[C@]5([C@@]4(C[C@@H]([C@@H]5C6=CC(=O)OC6)OC(=O)C)O)C)C)OC)O InChI=1S/C32H48O9/c1-17-29(35)24(37-5)14-27(39-17)41-21-8-10-30(3)20(13-21)6-7-23-22(30)9-11-31(4)28(19-12-26(34)38-16-19)25(40-18(2)33)15-32(23,31)36/h12,17,20-25,27-29,35-36H,6-11,13-16H2,1-5H3/t17-,20+,21-,22-,23+,24-,25-,27-,28-,29-,30-,31+,32-/m0/s1 JLPDBLFIVFSOCC-XYXFTTADSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Steroids and steroid derivatives (CHEMONTID:0000258) Steroid lactones (CHEMONTID:0001125) Cardenolides and derivatives (CHEMONTID:0001555) Cardenolide glycosides and derivatives (CHEMONTID:0001559) +0397_00186 C36H58O9 14.03 C[C@]12CC[C@@H](C([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(C[C@H]([C@@]5([C@H]4CC(CC5)(C)C)C(=O)O)O)C)C)(C)C)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O InChI=1S/C36H58O9/c1-31(2)14-15-36(30(42)43)20(16-31)19-8-9-23-33(5)12-11-25(45-29-28(41)27(40)26(39)21(18-37)44-29)32(3,4)22(33)10-13-34(23,6)35(19,7)17-24(36)38/h8,20-29,37-41H,9-18H2,1-7H3,(H,42,43)/t20-,21+,22-,23+,24+,25-,26+,27-,28+,29-,33-,34+,35+,36+/m0/s1 WYDPEADEZMZKNM-ZBKPBKBGSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Prenol lipids (CHEMONTID:0000259) Terpene glycosides (CHEMONTID:0002049) Triterpene glycosides (CHEMONTID:0001580) Triterpene saponins (CHEMONTID:0002358) +0397_00188 C10H16O 14.63 CC(=CCC/C(=C/C=O)/C)C InChI=1S/C10H16O/c1-9(2)5-4-6-10(3)7-8-11/h5,7-8H,4,6H2,1-3H3/b10-7+ WTEVQBCEXWBHNA-JXMROGBWSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Prenol lipids (CHEMONTID:0000259) Monoterpenoids (CHEMONTID:0001549) Acyclic monoterpenoids (CHEMONTID:0001127) NA (NA) +0397_00189 C41H64O13 14.65 C[C@@H]1[C@H]([C@H](C[C@@H](O1)O[C@@H]2[C@H](O[C@H](C[C@@H]2O)O[C@@H]3[C@H](O[C@H](C[C@@H]3O)O[C@H]4CC[C@]5([C@@H](C4)CC[C@@H]6[C@@H]5CC[C@]7([C@@]6(CC[C@@H]7C8=CC(=O)OC8)O)C)C)C)C)O)O InChI=1S/C41H64O13/c1-20-36(46)29(42)16-34(49-20)53-38-22(3)51-35(18-31(38)44)54-37-21(2)50-33(17-30(37)43)52-25-8-11-39(4)24(15-25)6-7-28-27(39)9-12-40(5)26(10-13-41(28,40)47)23-14-32(45)48-19-23/h14,20-22,24-31,33-38,42-44,46-47H,6-13,15-19H2,1-5H3/t20-,21-,22-,24-,25+,26-,27+,28-,29+,30+,31+,33+,34+,35+,36-,37-,38-,39+,40-,41+/m1/s1 WDJUZGPOPHTGOT-XUDUSOBPSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Steroids and steroid derivatives (CHEMONTID:0000258) Steroid lactones (CHEMONTID:0001125) Cardenolides and derivatives (CHEMONTID:0001555) Cardenolide glycosides and derivatives (CHEMONTID:0001559) +0397_00190 C26H30O7 14.66 C[C@@]12CC[C@@H]3[C@]4(C=CC(=O)OC([C@@H]4CC(=O)[C@]3([C@@]15[C@H](O5)C(=O)O[C@H]2C6=COC=C6)C)(C)C)C InChI=1S/C26H30O7/c1-22(2)16-12-17(27)25(5)15(23(16,3)9-7-18(28)32-22)6-10-24(4)19(14-8-11-30-13-14)31-21(29)20-26(24,25)33-20/h7-9,11,13,15-16,19-20H,6,10,12H2,1-5H3/t15-,16+,19+,20-,23-,24+,25+,26-/m1/s1 MAYJEFRPIKEYBL-OASIGRBWSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Prenol lipids (CHEMONTID:0000259) Triterpenoids (CHEMONTID:0001553) Limonoids (CHEMONTID:0002380) NA (NA) +0397_00191 C15H16O4 14.73 C/C/1=C\CC[C@@]23[C@@H](O2)[C@H](C4=C(C1)OC=C4C)OC3=O InChI=1S/C15H16O4/c1-8-4-3-5-15-13(19-15)12(18-14(15)16)11-9(2)7-17-10(11)6-8/h4,7,12-13H,3,5-6H2,1-2H3/b8-4+/t12-,13-,15-/m0/s1 KBMSVODXFLAQNJ-DXGHHDSJSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Dioxanes (CHEMONTID:0000368) 1,4-dioxanes (CHEMONTID:0001313) NA (NA) NA (NA) +0397_00193 C21H20O6 14.84 COC1=C(C=CC(=C1)/C=C/C(=O)CC(=O)/C=C/C2=CC(=C(C=C2)O)OC)O InChI=1S/C21H20O6/c1-26-20-11-14(5-9-18(20)24)3-7-16(22)13-17(23)8-4-15-6-10-19(25)21(12-15)27-2/h3-12,24-25H,13H2,1-2H3/b7-3+,8-4+ VFLDPWHFBUODDF-FCXRPNKRSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Diarylheptanoids (CHEMONTID:0002650) Linear diarylheptanoids (CHEMONTID:0002651) Curcuminoids (CHEMONTID:0000356) NA (NA) +0397_00194 C20H30O3 14.94 C[C@]1(CCC[C@@]2([C@@H]1CCC(=C)[C@H]2CCC3=CCOC3=O)C)CO InChI=1S/C20H30O3/c1-14-5-8-17-19(2,13-21)10-4-11-20(17,3)16(14)7-6-15-9-12-23-18(15)22/h9,16-17,21H,1,4-8,10-13H2,2-3H3/t16-,17-,19+,20+/m1/s1 WKKBRRFSRMDTJB-JYBIWHBTSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Prenol lipids (CHEMONTID:0000259) Terpene lactones (CHEMONTID:0001283) Diterpene lactones (CHEMONTID:0001538) NA (NA) +0397_00196 C20H28O4 15.52 C[C@@H]1C[C@@H]2[C@H]3[C@](CCC[C@@]3([C@]1(CCC4=COC=C4)O)C)(C(=O)O2)C InChI=1S/C20H28O4/c1-13-11-15-16-18(2,17(21)24-15)7-4-8-19(16,3)20(13,22)9-5-14-6-10-23-12-14/h6,10,12-13,15-16,22H,4-5,7-9,11H2,1-3H3/t13-,15-,16+,18+,19+,20-/m1/s1 HQLLRHCTVDVUJB-OBHOOXMTSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Lactones (CHEMONTID:0000050) Gamma butyrolactones (CHEMONTID:0001245) NA (NA) NA (NA) +0397_00199 C41H66O12 15.81 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@H](CO[C@H]2O[C@H]3CC[C@]4([C@H]([C@]3(C)CO)CC[C@@]5([C@@H]4CC=C6[C@]5(CC[C@@]7([C@H]6CC(CC7)(C)C)C(=O)O)C)C)C)O)O)O)O)O InChI=1S/C41H66O12/c1-21-28(44)30(46)31(47)33(51-21)53-32-29(45)24(43)19-50-34(32)52-27-11-12-37(4)25(38(27,5)20-42)10-13-40(7)26(37)9-8-22-23-18-36(2,3)14-16-41(23,35(48)49)17-15-39(22,40)6/h8,21,23-34,42-47H,9-20H2,1-7H3,(H,48,49)/t21-,23-,24-,25+,26+,27-,28-,29-,30+,31+,32+,33-,34-,37-,38-,39+,40+,41-/m0/s1 KEOITPILCOILGM-LLJOFIFVSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Prenol lipids (CHEMONTID:0000259) Triterpenoids (CHEMONTID:0001553) NA (NA) NA (NA) +0397_00201 C43H66O14 16.04 C[C@@H]1[C@H]([C@H](C[C@@H](O1)O[C@@H]2[C@H](O[C@H](C[C@@H]2O)O[C@@H]3[C@H](O[C@H](C[C@@H]3O)O[C@H]4CC[C@]5([C@@H](C4)CC[C@@H]6[C@@H]5CC[C@]7([C@@]6(CC[C@@H]7C8=CC(=O)OC8)O)C)C)C)C)OC(=O)C)O InChI=1S/C43H66O14/c1-21-38(48)33(54-24(4)44)19-37(51-21)57-40-23(3)53-36(18-32(40)46)56-39-22(2)52-35(17-31(39)45)55-27-9-12-41(5)26(16-27)7-8-30-29(41)10-13-42(6)28(11-14-43(30,42)49)25-15-34(47)50-20-25/h15,21-23,26-33,35-40,45-46,48-49H,7-14,16-20H2,1-6H3/t21-,22-,23-,26-,27+,28-,29+,30-,31+,32+,33+,35+,36+,37+,38-,39-,40-,41+,42-,43+/m1/s1 HPMZBILYSWLILX-UMDUKNJSSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Steroids and steroid derivatives (CHEMONTID:0000258) Steroid lactones (CHEMONTID:0001125) Cardenolides and derivatives (CHEMONTID:0001555) Cardenolide glycosides and derivatives (CHEMONTID:0001559) +0397_00202 C15H20O2 16.49 C/C/1=C\CC/C(=C/[C@@H]2[C@@H](CC1)C(=C)C(=O)O2)/C InChI=1S/C15H20O2/c1-10-5-4-6-11(2)9-14-13(8-7-10)12(3)15(16)17-14/h5,9,13-14H,3-4,6-8H2,1-2H3/b10-5+,11-9+/t13-,14+/m0/s1 HRYLQFBHBWLLLL-AHNJNIBGSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Prenol lipids (CHEMONTID:0000259) Terpene lactones (CHEMONTID:0001283) Sesquiterpene lactones (CHEMONTID:0001543) Germacranolides and derivatives (CHEMONTID:0001771) +0397_00206 C15H12O 16.85 C1=CC=C(C=C1)/C=C/C(=O)C2=CC=CC=C2 InChI=1S/C15H12O/c16-15(14-9-5-2-6-10-14)12-11-13-7-3-1-4-8-13/h1-12H/b12-11+ DQFBYFPFKXHELB-VAWYXSNFSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Linear 1,3-diarylpropanoids (CHEMONTID:0003467) Chalcones and dihydrochalcones (CHEMONTID:0001630) Retrochalcones (CHEMONTID:0003474) NA (NA) +0397_00207 C15H18O2 16.91 C=C1CC[C@@H]2[C@@H]([C@@H]3[C@H]1CCC3=C)OC(=O)C2=C InChI=1S/C15H18O2/c1-8-4-7-12-10(3)15(16)17-14(12)13-9(2)5-6-11(8)13/h11-14H,1-7H2/t11-,12-,13-,14-/m0/s1 NETSQGRTUNRXEO-XUXIUFHCSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Prenol lipids (CHEMONTID:0000259) Terpene lactones (CHEMONTID:0001283) Sesquiterpene lactones (CHEMONTID:0001543) Guaianolides and derivatives (CHEMONTID:0001770) +0397_00208 C18H14O3 16.92 C[C@H]1COC2=C1C(=O)C(=O)C3=C2C=CC4=C(C=CC=C43)C InChI=1S/C18H14O3/c1-9-4-3-5-12-11(9)6-7-13-15(12)17(20)16(19)14-10(2)8-21-18(13)14/h3-7,10H,8H2,1-2H3/t10-/m0/s1 HARGZZNYNSYSGJ-JTQLQIEISA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Prenol lipids (CHEMONTID:0000259) Diterpenoids (CHEMONTID:0001551) Tanshinones, isotanshinones, and derivatives (CHEMONTID:0002548) NA (NA) +0397_00209 C19H30O4 16.97 CCCCCCC[C@@H](CC(=O)CCC1=CC(=C(C=C1)O)OC)O InChI=1S/C19H30O4/c1-3-4-5-6-7-8-16(20)14-17(21)11-9-15-10-12-18(22)19(13-15)23-2/h10,12-13,16,20,22H,3-9,11,14H2,1-2H3/t16-/m0/s1 BCIWKKMTBRYQJU-INIZCTEOSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Phenols (CHEMONTID:0000134) Methoxyphenols (CHEMONTID:0000190) Gingerols (CHEMONTID:0001705) NA (NA) +0397_00210 C21H22O5 17.16 C/C(=C\COC1=C2C=CC(=O)OC2=CC3=C1C=CO3)/CCC4C(O4)(C)C InChI=1S/C21H22O5/c1-13(4-6-18-21(2,3)26-18)8-10-24-20-14-5-7-19(22)25-17(14)12-16-15(20)9-11-23-16/h5,7-9,11-12,18H,4,6,10H2,1-3H3/b13-8+ OOKSPQLCQUBEKU-MDWZMJQESA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Coumarins and derivatives (CHEMONTID:0000145) Furanocoumarins (CHEMONTID:0000358) Linear furanocoumarins (CHEMONTID:0002569) Psoralens (CHEMONTID:0000202) +0397_00212 C21H28O2 17.45 C/C=C/1\C(=O)CC2[C@@]1(CCC3C2CCC4=CC(=O)CC[C@]34C)C InChI=1S/C21H28O2/c1-4-16-19(23)12-18-15-6-5-13-11-14(22)7-9-20(13,2)17(15)8-10-21(16,18)3/h4,11,15,17-18H,5-10,12H2,1-3H3/b16-4+/t15?,17?,18?,20-,21+/m0/s1 WDXRGPWQVHZTQJ-XCTJHIRPSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Steroids and steroid derivatives (CHEMONTID:0000258) Androstane steroids (CHEMONTID:0003568) Androgens and derivatives (CHEMONTID:0001467) NA (NA) +0397_00213 C17H24O3 17.46 CCCCC/C=C/C(=O)CCC1=CC(=C(C=C1)O)OC InChI=1S/C17H24O3/c1-3-4-5-6-7-8-15(18)11-9-14-10-12-16(19)17(13-14)20-2/h7-8,10,12-13,19H,3-6,9,11H2,1-2H3/b8-7+ OQWKEEOHDMUXEO-BQYQJAHWSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Phenols (CHEMONTID:0000134) Methoxyphenols (CHEMONTID:0000190) Shogaols (CHEMONTID:0001708) NA (NA) +0397_00215 C44H70O16 17.92 C[C@@H]1CC[C@@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC=C6[C@@]5([C@@H](C[C@@H](C6)O)O[C@H]7[C@@H]([C@H]([C@H]([C@H](O7)C)O)O[C@H]8[C@@H]([C@H]([C@@H](CO8)O)O)O)O[C@H]9[C@@H]([C@@H]([C@H]([C@@H](O9)C)O)O)O)C)C)C)OC1 InChI=1S/C44H70O16/c1-18-9-12-44(54-16-18)19(2)30-28(60-44)15-26-24-8-7-22-13-23(45)14-29(43(22,6)25(24)10-11-42(26,30)5)57-41-38(59-40-36(52)34(50)31(47)20(3)55-40)37(32(48)21(4)56-41)58-39-35(51)33(49)27(46)17-53-39/h7,18-21,23-41,45-52H,8-17H2,1-6H3/t18-,19+,20+,21-,23-,24-,25+,26+,27-,28+,29-,30+,31+,32+,33+,34-,35-,36-,37+,38-,39+,40+,41+,42+,43+,44-/m1/s1 FHKHGNFKBPFJCB-LYLKFOBISA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Steroids and steroid derivatives (CHEMONTID:0000258) Steroidal glycosides (CHEMONTID:0001013) Steroidal saponins (CHEMONTID:0002364) NA (NA) +0397_00217 C45H72O16 18.14 C[C@@H]1CC[C@@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC=C6[C@@]5(CC[C@@H](C6)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O[C@H]8[C@@H]([C@@H]([C@H]([C@@H](O8)C)O)O)O)O)O[C@H]9[C@@H]([C@@H]([C@H]([C@@H](O9)C)O)O)O)C)C)C)OC1 InChI=1S/C45H72O16/c1-19-9-14-45(54-18-19)20(2)30-28(61-45)16-27-25-8-7-23-15-24(10-12-43(23,5)26(25)11-13-44(27,30)6)57-42-39(60-41-36(52)34(50)32(48)22(4)56-41)37(53)38(29(17-46)58-42)59-40-35(51)33(49)31(47)21(3)55-40/h7,19-22,24-42,46-53H,8-18H2,1-6H3/t19-,20+,21+,22+,24+,25-,26+,27+,28+,29-,30+,31+,32+,33-,34-,35-,36-,37+,38-,39-,40+,41+,42-,43+,44+,45-/m1/s1 VNONINPVFQTJOC-ZGXDEBHDSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Steroids and steroid derivatives (CHEMONTID:0000258) Steroidal glycosides (CHEMONTID:0001013) Steroidal saponins (CHEMONTID:0002364) NA (NA) +0397_00219 C19H20O3 18.34 C[C@H]1COC2=C1C(=O)C(=O)C3=C2C=CC4=C3CCCC4(C)C InChI=1S/C19H20O3/c1-10-9-22-18-12-6-7-13-11(5-4-8-19(13,2)3)15(12)17(21)16(20)14(10)18/h6-7,10H,4-5,8-9H2,1-3H3/t10-/m0/s1 GVKKJJOMQCNPGB-JTQLQIEISA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Prenol lipids (CHEMONTID:0000259) Diterpenoids (CHEMONTID:0001551) Tanshinones, isotanshinones, and derivatives (CHEMONTID:0002548) NA (NA) +0397_00222 C30H48O4 18.89 C[C@]12CC[C@@H]([C@@]([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@H]4CC(CC5)(C)C)C(=O)O)C)C)(C)CO)O InChI=1S/C30H48O4/c1-25(2)13-15-30(24(33)34)16-14-28(5)19(20(30)17-25)7-8-22-26(3)11-10-23(32)27(4,18-31)21(26)9-12-29(22,28)6/h7,20-23,31-32H,8-18H2,1-6H3,(H,33,34)/t20-,21+,22+,23-,26-,27-,28+,29+,30-/m0/s1 PGOYMURMZNDHNS-MYPRUECHSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Prenol lipids (CHEMONTID:0000259) Triterpenoids (CHEMONTID:0001553) NA (NA) NA (NA) +0397_00223 C30H48O4 19.2 C[C@]12CC[C@@H](C([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(C[C@H]([C@@]5([C@H]4CC(CC5)(C)C)C(=O)O)O)C)C)(C)C)O InChI=1S/C30H48O4/c1-25(2)14-15-30(24(33)34)19(16-25)18-8-9-21-27(5)12-11-22(31)26(3,4)20(27)10-13-28(21,6)29(18,7)17-23(30)32/h8,19-23,31-32H,9-17H2,1-7H3,(H,33,34)/t19-,20-,21+,22-,23+,27-,28+,29+,30+/m0/s1 YKOPWPOFWMYZJZ-PRIAQAIDSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Prenol lipids (CHEMONTID:0000259) Triterpenoids (CHEMONTID:0001553) NA (NA) NA (NA) +0397_00224 C15H22O2 19.52 C[C@@H]1CC[C@H](C2=C(CC[C@H]12)C)/C=C(\C)/C(=O)O InChI=1S/C15H22O2/c1-9-4-6-12(8-11(3)15(16)17)14-10(2)5-7-13(9)14/h8-9,12-13H,4-7H2,1-3H3,(H,16,17)/b11-8+/t9-,12+,13-/m1/s1 FEBNTWHYQKGEIQ-SUKRRCERSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Prenol lipids (CHEMONTID:0000259) Sesquiterpenoids (CHEMONTID:0001550) NA (NA) NA (NA) +0397_00226 C21H34O4 20.15 CCCCCCCCC[C@@H](CC(=O)CCC1=CC(=C(C=C1)O)OC)O InChI=1S/C21H34O4/c1-3-4-5-6-7-8-9-10-18(22)16-19(23)13-11-17-12-14-20(24)21(15-17)25-2/h12,14-15,18,22,24H,3-11,13,16H2,1-2H3/t18-/m0/s1 AIULWNKTYPZYAN-SFHVURJKSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Phenols (CHEMONTID:0000134) Methoxyphenols (CHEMONTID:0000190) Gingerols (CHEMONTID:0001705) NA (NA) +0397_00228 C30H46O4 20.39 C[C@]12CC[C@](C[C@H]1C3=CC(=O)[C@@H]4[C@]5(CC[C@@H](C([C@@H]5CC[C@]4([C@@]3(CC2)C)C)(C)C)O)C)(C)C(=O)O InChI=1S/C30H46O4/c1-25(2)21-8-11-30(7)23(28(21,5)10-9-22(25)32)20(31)16-18-19-17-27(4,24(33)34)13-12-26(19,3)14-15-29(18,30)6/h16,19,21-23,32H,8-15,17H2,1-7H3,(H,33,34)/t19-,21-,22-,23+,26+,27-,28-,29+,30+/m0/s1 MPDGHEJMBKOTSU-YKLVYJNSSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Prenol lipids (CHEMONTID:0000259) Triterpenoids (CHEMONTID:0001553) NA (NA) NA (NA) +0397_00229 C33H52O8 20.45 C[C@@H]1CC[C@@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC=C6[C@@]5(CC[C@@H](C6)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)C)C)C)OC1 InChI=1S/C33H52O8/c1-17-7-12-33(38-16-17)18(2)26-24(41-33)14-23-21-6-5-19-13-20(8-10-31(19,3)22(21)9-11-32(23,26)4)39-30-29(37)28(36)27(35)25(15-34)40-30/h5,17-18,20-30,34-37H,6-16H2,1-4H3/t17-,18+,20+,21-,22+,23+,24+,25-,26+,27-,28+,29-,30-,31+,32+,33-/m1/s1 WXMARHKAXWRNDM-GAMIEDRGSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Steroids and steroid derivatives (CHEMONTID:0000258) Steroidal glycosides (CHEMONTID:0001013) Steroidal saponins (CHEMONTID:0002364) NA (NA) +0397_00231 C27H42O4 20.91 C[C@@H]1CC[C@@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC=C6[C@@]5([C@@H](C[C@@H](C6)O)O)C)C)C)OC1 InChI=1S/C27H42O4/c1-15-7-10-27(30-14-15)16(2)24-22(31-27)13-21-19-6-5-17-11-18(28)12-23(29)26(17,4)20(19)8-9-25(21,24)3/h5,15-16,18-24,28-29H,6-14H2,1-4H3/t15-,16+,18-,19-,20+,21+,22+,23-,24+,25+,26+,27-/m1/s1 QMQIQBOGXYYATH-IDABPMKMSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Prenol lipids (CHEMONTID:0000259) Triterpenoids (CHEMONTID:0001553) NA (NA) NA (NA) +0397_00233 C21H22O4 21.03 CC(=CCC/C(=C/COC1=C2C(=CC3=C1OC=C3)C=CC(=O)O2)/C)C InChI=1S/C21H22O4/c1-14(2)5-4-6-15(3)9-11-24-21-19-17(10-12-23-19)13-16-7-8-18(22)25-20(16)21/h5,7-10,12-13H,4,6,11H2,1-3H3/b15-9+ SOVNCTNQAWWYAQ-OQLLNIDSSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Prenol lipids (CHEMONTID:0000259) Terpene lactones (CHEMONTID:0001283) NA (NA) NA (NA) +0397_00235 C21H22O4 22.48 CC(=CCC/C(=C/COC1=C2C=CC(=O)OC2=CC3=C1C=CO3)/C)C InChI=1S/C21H22O4/c1-14(2)5-4-6-15(3)9-11-24-21-16-7-8-20(22)25-19(16)13-18-17(21)10-12-23-18/h5,7-10,12-13H,4,6,11H2,1-3H3/b15-9+ DBMJZOMNXBSRED-OQLLNIDSSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Prenol lipids (CHEMONTID:0000259) Terpene lactones (CHEMONTID:0001283) NA (NA) NA (NA) +0397_00238 C30H48O3 23.35 CC(=C)[C@@H]1CC[C@]2([C@H]1[C@H]3CC[C@@H]4[C@]5(CC[C@@H](C([C@@H]5CC[C@]4([C@@]3(CC2)C)C)(C)C)O)C)C(=O)O InChI=1S/C30H48O3/c1-18(2)19-10-15-30(25(32)33)17-16-28(6)20(24(19)30)8-9-22-27(5)13-12-23(31)26(3,4)21(27)11-14-29(22,28)7/h19-24,31H,1,8-17H2,2-7H3,(H,32,33)/t19-,20+,21-,22+,23-,24+,27-,28+,29+,30-/m0/s1 QGJZLNKBHJESQX-FZFNOLFKSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Prenol lipids (CHEMONTID:0000259) Triterpenoids (CHEMONTID:0001553) NA (NA) NA (NA) +0397_00239 C30H48O3 23.82 C[C@]12CC[C@@H](C([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@H]4CC(CC5)(C)C)C(=O)O)C)C)(C)C)O InChI=1S/C30H48O3/c1-25(2)14-16-30(24(32)33)17-15-28(6)19(20(30)18-25)8-9-22-27(5)12-11-23(31)26(3,4)21(27)10-13-29(22,28)7/h8,20-23,31H,9-18H2,1-7H3,(H,32,33)/t20-,21-,22+,23-,27-,28+,29+,30-/m0/s1 MIJYXULNPSFWEK-GTOFXWBISA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Prenol lipids (CHEMONTID:0000259) Triterpenoids (CHEMONTID:0001553) NA (NA) NA (NA) +0397_00240 C30H48O3 23.96 C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@@H](C5(C)C)O)C)C)[C@@H]2[C@H]1C)C)C(=O)O InChI=1S/C30H48O3/c1-18-10-15-30(25(32)33)17-16-28(6)20(24(30)19(18)2)8-9-22-27(5)13-12-23(31)26(3,4)21(27)11-14-29(22,28)7/h8,18-19,21-24,31H,9-17H2,1-7H3,(H,32,33)/t18-,19+,21+,22-,23+,24+,27+,28-,29-,30+/m1/s1 WCGUUGGRBIKTOS-GPOJBZKASA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Prenol lipids (CHEMONTID:0000259) Triterpenoids (CHEMONTID:0001553) NA (NA) NA (NA) +0397_00241 C21H30O2 24.5 CCCCCC1=CC(=C2[C@@H]3C=C(CC[C@H]3C(OC2=C1)(C)C)C)O InChI=1S/C21H30O2/c1-5-6-7-8-15-12-18(22)20-16-11-14(2)9-10-17(16)21(3,4)23-19(20)13-15/h11-13,16-17,22H,5-10H2,1-4H3/t16-,17-/m1/s1 CYQFCXCEBYINGO-IAGOWNOFSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Benzopyrans (CHEMONTID:0000123) 1-benzopyrans (CHEMONTID:0003410) 2,2-dimethyl-1-benzopyrans (CHEMONTID:0003522) NA (NA) +0397_00242 C21H30O2 24.77 C/C=C\C=C\C/C=C\CCCCCCCC1=C(C(=CC=C1)O)O InChI=1S/C21H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19-17-15-18-20(22)21(19)23/h2-5,7-8,15,17-18,22-23H,6,9-14,16H2,1H3/b3-2-,5-4+,8-7- IYROWZYPEIMDDN-XTUOKWOTSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Phenols (CHEMONTID:0000134) Benzenediols (CHEMONTID:0001286) Catechols (CHEMONTID:0000135) NA (NA) +0397_00243 C30H50O2 25.37 C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@@H](C5(C)C)O)C)C)[C@@H]2[C@H]1C)C)CO InChI=1S/C30H50O2/c1-19-10-15-30(18-31)17-16-28(6)21(25(30)20(19)2)8-9-23-27(5)13-12-24(32)26(3,4)22(27)11-14-29(23,28)7/h8,19-20,22-25,31-32H,9-18H2,1-7H3/t19-,20+,22+,23-,24+,25+,27+,28-,29-,30-/m1/s1 XUARCIYIVXVTAE-ZAPOICBTSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Prenol lipids (CHEMONTID:0000259) Triterpenoids (CHEMONTID:0001553) NA (NA) NA (NA) +0397_00244 C27H46O 26.06 C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O)C)C InChI=1S/C27H46O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h9,18-19,21-25,28H,6-8,10-17H2,1-5H3/t19-,21+,22+,23-,24+,25+,26+,27-/m1/s1 HVYWMOMLDIMFJA-DPAQBDIFSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Steroids and steroid derivatives (CHEMONTID:0000258) Cholestane steroids (CHEMONTID:0003566) Cholesterols and derivatives (CHEMONTID:0001469) NA (NA) +0397_00245 C21H32O2 26.14 CCC/C=C\C/C=C\CCCCCCCC1=C(C(=CC=C1)O)O InChI=1S/C21H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19-17-15-18-20(22)21(19)23/h4-5,7-8,15,17-18,22-23H,2-3,6,9-14,16H2,1H3/b5-4-,8-7- RMTXUPIIESNLPW-UTOQUPLUSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Phenols (CHEMONTID:0000134) Benzenediols (CHEMONTID:0001286) Catechols (CHEMONTID:0000135) NA (NA) +0397_00246 C27H42O3 26.36 C[C@H]1CC[C@@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC=C6[C@@]5(CC[C@@H](C6)O)C)C)C)OC1 InChI=1S/C27H42O3/c1-16-7-12-27(29-15-16)17(2)24-23(30-27)14-22-20-6-5-18-13-19(28)8-10-25(18,3)21(20)9-11-26(22,24)4/h5,16-17,19-24,28H,6-15H2,1-4H3/t16-,17-,19-,20+,21-,22-,23-,24-,25-,26-,27+/m0/s1 WQLVFSAGQJTQCK-CAKNJAFZSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Prenol lipids (CHEMONTID:0000259) Triterpenoids (CHEMONTID:0001553) NA (NA) NA (NA) +0397_00247 C27H42O3 26.46 C[C@@H]1CC[C@@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC=C6[C@@]5(CC[C@@H](C6)O)C)C)C)OC1 InChI=1S/C27H42O3/c1-16-7-12-27(29-15-16)17(2)24-23(30-27)14-22-20-6-5-18-13-19(28)8-10-25(18,3)21(20)9-11-26(22,24)4/h5,16-17,19-24,28H,6-15H2,1-4H3/t16-,17+,19+,20-,21+,22+,23+,24+,25+,26+,27-/m1/s1 WQLVFSAGQJTQCK-VKROHFNGSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Prenol lipids (CHEMONTID:0000259) Triterpenoids (CHEMONTID:0001553) NA (NA) NA (NA) +0397_00248 C27H44O3 27.49 C[C@@H]1CC[C@@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC[C@H]6[C@@]5(CC[C@@H](C6)O)C)C)C)OC1 InChI=1S/C27H44O3/c1-16-7-12-27(29-15-16)17(2)24-23(30-27)14-22-20-6-5-18-13-19(28)8-10-25(18,3)21(20)9-11-26(22,24)4/h16-24,28H,5-15H2,1-4H3/t16-,17+,18-,19+,20-,21+,22+,23+,24+,25+,26+,27-/m1/s1 GMBQZIIUCVWOCD-UQHLGXRBSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Prenol lipids (CHEMONTID:0000259) Triterpenoids (CHEMONTID:0001553) NA (NA) NA (NA) +0397_00249 C27H44O3 27.54 C[C@H]1CC[C@@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC[C@H]6[C@@]5(CC[C@@H](C6)O)C)C)C)OC1 InChI=1S/C27H44O3/c1-16-7-12-27(29-15-16)17(2)24-23(30-27)14-22-20-6-5-18-13-19(28)8-10-25(18,3)21(20)9-11-26(22,24)4/h16-24,28H,5-15H2,1-4H3/t16-,17-,18+,19-,20+,21-,22-,23-,24-,25-,26-,27+/m0/s1 GMBQZIIUCVWOCD-WWASVFFGSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Prenol lipids (CHEMONTID:0000259) Triterpenoids (CHEMONTID:0001553) NA (NA) NA (NA) +0397_00251 C22H34O3 28.03 CCCCCC/C=C\CCCCCCCC1=C(C(=CC=C1)O)C(=O)O InChI=1S/C22H34O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19-17-15-18-20(23)21(19)22(24)25/h7-8,15,17-18,23H,2-6,9-14,16H2,1H3,(H,24,25)/b8-7- YXHVCZZLWZYHSA-FPLPWBNLSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Benzoic acids and derivatives (CHEMONTID:0000176) Hydroxybenzoic acid derivatives (CHEMONTID:0001248) Salicylic acid and derivatives (CHEMONTID:0000487) +0397_00252 C35H52O4 29.14 CC(C)C(=O)[C@]12C(=O)C(=C([C@](C1=O)(C[C@@H]([C@@]2(C)CCC=C(C)C)CC=C(C)C)CC=C(C)C)O)CC=C(C)C InChI=1S/C35H52O4/c1-22(2)13-12-19-33(11)27(16-14-23(3)4)21-34(20-18-25(7)8)30(37)28(17-15-24(5)6)31(38)35(33,32(34)39)29(36)26(9)10/h13-15,18,26-27,37H,12,16-17,19-21H2,1-11H3/t27-,33+,34+,35-/m0/s1 KGSZHKRKHXOAMG-HQKKAZOISA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Prenol lipids (CHEMONTID:0000259) Monoterpenoids (CHEMONTID:0001549) Bicyclic monoterpenoids (CHEMONTID:0001564) NA (NA) +0397_00253 C24H38O3 29.97 CCCCCC/C=C\CCCCCCCCCC1=C(C(=CC=C1)O)C(=O)O InChI=1S/C24H38O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18-21-19-17-20-22(25)23(21)24(26)27/h7-8,17,19-20,25H,2-6,9-16,18H2,1H3,(H,26,27)/b8-7- MBYNDKVOZOAOIS-FPLPWBNLSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted 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InChI=1S/C30H50O/c1-19(2)20-11-14-27(5)17-18-29(7)21(25(20)27)9-10-23-28(6)15-13-24(31)26(3,4)22(28)12-16-30(23,29)8/h20-25,31H,1,9-18H2,2-8H3/t20-,21+,22-,23+,24-,25+,27+,28-,29+,30+/m0/s1 MQYXUWHLBZFQQO-QGTGJCAVSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Prenol lipids (CHEMONTID:0000259) Triterpenoids (CHEMONTID:0001553) NA (NA) NA (NA) diff --git a/processed_data/0397/0397_validation_qspr_outliers.tsv b/processed_data/0397/0397_validation_qspr_outliers.tsv new file mode 100644 index 000000000..179d0cc4d --- /dev/null +++ b/processed_data/0397/0397_validation_qspr_outliers.tsv @@ -0,0 +1,11 @@ +id error +0397_00012 4.355776955581218 +0397_00019 11.999747295686756 +0397_00044 4.775850383545675 +0397_00169 4.542327539711751 +0397_00182 4.445769227567716 +0397_00184 4.651107972325631 +0397_00191 6.537092402221823 +0397_00220 5.5469548741975 +0397_00225 6.33568862603115 +0397_00254 4.832604851102001 diff --git a/processed_data/0398/0398_descriptors_canonical_success.tsv b/processed_data/0398/0398_descriptors_canonical_success.tsv new file mode 100644 index 000000000..96f685d46 --- /dev/null +++ b/processed_data/0398/0398_descriptors_canonical_success.tsv @@ -0,0 +1,51 @@ +id Wlambda1.unity Wlambda2.unity Wlambda3.unity Wnu1.unity Wnu2.unity Wgamma1.unity Wgamma2.unity Wgamma3.unity Weta1.unity Weta2.unity Weta3.unity WT.unity WA.unity WV.unity WK.unity WG.unity WD.unity BCUTw.1l BCUTw.1h BCUTc.1l BCUTc.1h BCUTp.1l BCUTp.1h Fsp3 XLogP MW LipinskiFailures nRotB MLogP nAtomP nAtomLC nB nBase nAtom nAromBond naAromAtom ALogP ALogp2 AMR nAcid nSmallRings nAromRings nRingBlocks nAromBlocks nRings3 nRings4 nRings5 nRings6 nRings7 nRings8 nRings9 tpsaEfficiency Zagreb WPATH WPOL WTPT.1 WTPT.2 WTPT.3 WTPT.4 WTPT.5 VAdjMat VABC TopoPSA topoShape geomShape PetitjeanNumber MDEC.11 MDEC.12 MDEC.13 MDEC.14 MDEC.22 MDEC.23 MDEC.24 MDEC.33 MDEC.34 MDEC.44 MDEO.11 MDEO.12 MDEO.22 MDEN.11 MDEN.12 MDEN.13 MDEN.22 MDEN.23 MDEN.33 khs.sLi khs.ssBe khs.ssssBe khs.ssBH khs.sssB khs.ssssB khs.sCH3 khs.dCH2 khs.ssCH2 khs.tCH khs.dsCH khs.aaCH khs.sssCH khs.ddC khs.tsC khs.dssC khs.aasC khs.aaaC khs.ssssC khs.sNH3 khs.sNH2 khs.ssNH2 khs.dNH khs.ssNH khs.aaNH khs.tN khs.sssNH khs.dsN khs.aaN khs.sssN khs.ddsN khs.aasN khs.ssssN khs.sOH khs.dO khs.ssO khs.aaO khs.sF khs.sSiH3 khs.ssSiH2 khs.sssSiH khs.ssssSi khs.sPH2 khs.ssPH khs.sssP khs.dsssP khs.sssssP khs.sSH khs.dS khs.ssS khs.aaS khs.dssS khs.ddssS khs.sCl khs.sGeH3 khs.ssGeH2 khs.sssGeH khs.ssssGe khs.sAsH2 khs.ssAsH khs.sssAs khs.sssdAs khs.sssssAs khs.sSeH khs.dSe khs.ssSe khs.aaSe khs.dssSe khs.ddssSe khs.sBr khs.sSnH3 khs.ssSnH2 khs.sssSnH khs.ssssSn khs.sI khs.sPbH3 khs.ssPbH2 khs.sssPbH khs.ssssPb Kier1 Kier2 Kier3 HybRatio fragC FMF ECCEN SP.0 SP.1 SP.2 SP.3 SP.4 SP.5 SP.6 SP.7 VP.0 VP.1 VP.2 VP.3 VP.4 VP.5 VP.6 VP.7 SPC.4 SPC.5 SPC.6 VPC.4 VPC.5 VPC.6 SC.3 SC.4 SC.5 SC.6 VC.3 VC.4 VC.5 VC.6 SCH.3 SCH.4 SCH.5 SCH.6 SCH.7 VCH.3 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Zagreb WPATH WPOL WTPT.1 WTPT.2 WTPT.3 WTPT.4 WTPT.5 VAdjMat VABC TopoPSA topoShape geomShape PetitjeanNumber MDEC.11 MDEC.12 MDEC.13 MDEC.14 MDEC.22 MDEC.23 MDEC.24 MDEC.33 MDEC.34 MDEC.44 MDEO.11 MDEO.12 MDEO.22 MDEN.11 MDEN.12 MDEN.13 MDEN.22 MDEN.23 MDEN.33 khs.sLi khs.ssBe khs.ssssBe khs.ssBH khs.sssB khs.ssssB khs.sCH3 khs.dCH2 khs.ssCH2 khs.tCH khs.dsCH khs.aaCH khs.sssCH khs.ddC khs.tsC khs.dssC khs.aasC khs.aaaC khs.ssssC khs.sNH3 khs.sNH2 khs.ssNH2 khs.dNH khs.ssNH khs.aaNH khs.tN khs.sssNH khs.dsN khs.aaN khs.sssN khs.ddsN khs.aasN khs.ssssN khs.sOH khs.dO khs.ssO khs.aaO khs.sF khs.sSiH3 khs.ssSiH2 khs.sssSiH khs.ssssSi khs.sPH2 khs.ssPH khs.sssP khs.dsssP khs.sssssP khs.sSH khs.dS khs.ssS khs.aaS khs.dssS khs.ddssS khs.sCl khs.sGeH3 khs.ssGeH2 khs.sssGeH khs.ssssGe khs.sAsH2 khs.ssAsH khs.sssAs khs.sssdAs khs.sssssAs khs.sSeH khs.dSe khs.ssSe khs.aaSe khs.dssSe khs.ddssSe khs.sBr khs.sSnH3 khs.ssSnH2 khs.sssSnH khs.ssssSn khs.sI khs.sPbH3 khs.ssPbH2 khs.sssPbH khs.ssssPb 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15,20,62,89,95,96,114,118,120,134,145,151,212,266,272,298,300,310,344,347,351,352,394,401,421,445,449,482,487,508,524,530,549,550,596,614,641,644,686,688,727,748,762,772,788,833,844,848,897,898,948,964,968,979,1004 +0398_00034 15,26,44,57,68,89,109,134,153,175,196,209,220,222,237,260,269,336,347,416,421,423,445,473,487,505,507,515,516,540,542,549,550,614,626,669,687,772,778,781,802,834,855,863,889,905,906,921,948,968,998,1004,1010 +0398_00035 15,20,30,89,95,96,114,120,134,145,151,154,212,221,224,272,298,300,309,310,333,347,352,394,401,412,421,449,479,487,494,508,510,549,550,587,598,614,622,662,727,735,736,751,762,772,833,897,898,904,948,951,964,968 +0398_00036 15,20,85,86,89,105,110,111,117,134,136,150,153,191,212,236,240,272,288,323,374,407,479,487,508,520,524,540,545,550,597,602,621,624,635,654,662,666,670,683,686,695,707,714,727,762,767,778,781,785,786,797,852,863,887,896,919,940,948,968,978,991,994,1010,1018 +0398_00037 15,20,62,67,89,95,96,114,118,120,134,145,151,153,212,266,272,298,347,351,394,401,421,445,449,482,487,505,508,524,530,544,550,596,614,623,641,644,663,684,686,688,727,762,772,788,791,805,833,844,848,897,898,948,964,968,979,994,1004 +0398_00038 4,15,26,56,96,111,134,145,175,181,190,222,237,287,307,353,355,362,382,421,466,487,493,524,540,550,687,788,858,889,901,925,954,962,968,969 +0398_00039 1,11,15,23,26,32,39,42,48,89,134,141,144,222,226,231,233,270,291,296,335,340,347,353,367,373,374,375,405,421,427,451,461,465,470,512,526,534,540,545,549,550,580,590,592,626,640,642,654,662,668,670,672,683,699,707,729,740,757,765,774,799,807,808,819,870,948,959,968,977,992 +0398_00040 9,15,20,62,67,79,89,96,119,125,134,137,145,153,175,178,196,270,294,388,391,413,421,422,443,487,508,524,550,588,597,628,661,670,694,715,727,737,772,773,786,792,838,851,879,883,909,917,928,940,948,968,994,1009 +0398_00041 15,26,105,134,144,153,162,176,207,218,222,237,250,259,260,309,347,350,417,505,519,549,550,626,647,666,670,682,687,724,731,757,778,783,788,812,847,855,905,925,929,948,968,980 +0398_00042 45,47,57,96,134,145,153,297,347,396,411,421,468,487,489,505,508,529,550,577,615,635,644,763,788,830,915,948,954,968,994 +0398_00043 1,11,15,23,26,29,42,44,48,71,89,134,141,144,152,153,160,175,185,207,222,224,226,231,234,245,269,283,291,296,322,335,340,347,353,367,373,374,375,391,398,405,423,430,451,461,512,521,524,526,534,540,545,549,550,580,590,592,626,640,642,654,668,672,673,729,730,757,765,772,774,808,819,870,911,948,968,976,977,992 +0398_00044 15,30,52,53,62,66,101,106,107,111,126,133,134,146,153,161,172,175,180,182,236,245,249,292,310,316,341,342,347,357,358,379,398,403,405,412,420,424,451,496,505,506,508,515,524,532,550,582,584,592,593,595,615,631,654,662,686,700,705,709,727,729,734,750,756,786,800,815,817,820,862,892,948,955,962,966,968,969,994,1000,1002,1018,1023 +0398_00045 1,15,64,96,100,134,144,153,160,177,189,196,206,215,245,272,280,289,305,309,346,429,451,454,487,498,542,550,554,561,645,654,655,670,694,714,742,763,773,832,842,844,846,847,850,902,948,968,985,1003,1023 +0398_00046 3,20,44,62,96,125,134,144,145,153,158,207,214,216,221,270,282,294,309,347,350,381,421,427,487,508,521,550,557,588,640,667,670,678,709,727,753,784,791,802,824,847,893,898,905,948,958,968,994,1004 +0398_00047 15,88,96,134,138,145,157,199,201,203,239,242,245,249,277,298,305,335,343,368,376,405,410,417,421,437,453,487,495,506,508,515,522,530,550,559,563,637,638,654,657,662,669,709,710,741,779,792,797,864,867,968,987,989 +0398_00048 15,20,62,67,96,125,134,144,145,153,158,174,178,207,214,216,221,227,270,282,294,347,381,421,427,487,508,516,550,557,588,640,667,678,699,709,727,753,784,791,802,893,898,940,948,958,968,994,998,1004 +0398_00049 20,96,134,144,145,150,153,154,207,214,216,238,275,294,339,421,445,487,508,550,570,635,670,674,678,723,727,784,802,823,839,840,910,911,938,948,968,994,998 +0398_00050 24,36,96,134,138,146,154,182,184,190,220,245,253,254,272,277,329,367,400,405,428,483,487,508,524,550,596,603,612,615,622,654,714,746,748,792,829,872,917,923,929,935,937,948,968,1006 diff --git a/processed_data/0398/0398_fingerprints_ecfp6_isomeric_success.tsv b/processed_data/0398/0398_fingerprints_ecfp6_isomeric_success.tsv new file mode 100644 index 000000000..00088f0c3 --- /dev/null +++ b/processed_data/0398/0398_fingerprints_ecfp6_isomeric_success.tsv @@ -0,0 +1,51 @@ +id bits.on +0398_00001 15,20,29,50,89,94,118,134,266,274,293,445,447,456,464,471,473,504,508,524,626,644,653,686,727,772,789,810,869,874,933,948,968 +0398_00002 15,73,81,89,116,134,175,183,237,272,298,371,380,385,393,405,419,487,524,543,550,585,620,651,666,683,686,725,752,772,928,929,937,948,968 +0398_00003 1,11,15,26,41,42,50,54,89,109,134,159,173,175,222,226,231,253,276,285,291,318,331,332,353,374,401,437,444,461,473,478,496,512,524,534,537,540,550,557,561,592,626,631,640,666,686,713,717,739,764,774,838,891,893,905,936,948,968,970,994,1014 +0398_00004 1,11,15,26,32,42,44,48,72,89,134,151,159,173,218,221,222,226,231,233,253,256,260,291,296,318,332,347,353,374,395,401,444,461,473,482,512,528,534,537,540,550,557,561,592,626,631,634,640,662,717,764,774,869,905,936,959,968,970,1014 +0398_00005 15,20,50,89,118,134,151,242,266,274,293,300,321,326,347,445,464,471,473,504,508,524,549,554,686,727,772,789,810,840,847,864,869,874,933,948,968 +0398_00006 1,11,15,26,42,89,134,140,175,182,191,222,226,231,245,260,267,269,283,291,302,353,373,374,394,398,423,461,485,496,502,508,512,524,534,540,550,555,565,592,595,626,640,666,681,686,718,724,727,774,778,806,830,838,843,853,855,906,940,943,948,951,954,968,1022 +0398_00007 15,73,81,89,116,134,183,245,272,298,332,380,381,385,393,405,419,464,487,508,524,543,550,585,618,651,667,683,686,688,706,725,772,898,905,948,968,1022 +0398_00008 15,62,96,134,145,148,153,175,190,233,270,333,356,421,450,451,487,524,550,586,588,612,662,838,861,888,889,968,972,994,1009,1012 +0398_00009 1,4,11,15,22,26,42,85,87,89,134,175,182,201,222,232,276,285,286,293,318,327,347,353,356,366,387,413,435,441,444,446,461,478,496,497,512,524,534,540,549,550,561,603,606,621,626,637,666,670,686,705,706,709,713,772,778,838,905,936,948,968,989,994,1014,1016 +0398_00010 1,4,11,15,26,41,42,50,54,89,109,134,159,173,175,182,201,222,253,276,285,286,318,331,347,353,374,378,419,437,444,446,461,473,478,496,512,524,534,537,540,549,550,557,561,626,631,666,686,705,709,713,717,739,764,778,838,891,893,905,936,948,968,989,994,1014,1016 +0398_00011 1,4,11,15,26,32,42,44,48,72,89,134,151,159,173,182,201,218,221,222,233,253,256,260,286,296,318,347,353,374,378,395,419,444,446,461,473,482,512,528,534,537,540,549,550,557,561,626,631,634,662,705,709,717,764,778,869,905,936,948,959,968,989,1014,1016 +0398_00012 37,53,82,89,96,134,141,145,167,207,224,390,421,429,481,487,550,601,626,647,802,935,948,956,968 +0398_00013 1,4,11,15,26,42,89,134,140,175,182,191,201,222,245,260,267,269,286,302,347,353,373,394,398,423,452,461,485,496,508,512,524,534,540,549,550,555,565,595,626,666,681,686,705,709,724,727,768,778,806,830,838,843,853,855,898,906,940,943,948,951,954,968,989,1016,1022 +0398_00014 20,79,96,115,134,145,203,207,298,313,410,421,483,487,508,516,550,553,727,802,881,897,898,931,948,968,990,994,998 +0398_00015 53,96,134,145,167,207,208,224,390,421,442,487,516,550,601,626,628,647,694,725,802,891,920,948,956,968,994,998 +0398_00016 13,96,134,145,167,207,257,274,390,421,487,514,516,550,601,617,626,631,647,725,802,891,948,958,968,994,998,1002 +0398_00017 41,88,100,132,134,146,236,240,245,262,319,376,405,422,506,508,524,576,585,603,630,638,662,679,686,715,723,763,778,806,808,948,968,969,982 +0398_00018 15,88,96,134,145,151,157,201,203,245,249,277,299,305,335,343,368,376,405,410,421,437,481,487,495,506,508,515,522,530,550,559,563,654,661,662,669,710,716,741,795,797,840,846,864,867,887,968,975,987 +0398_00019 1,11,15,20,26,41,42,50,54,89,132,134,159,175,222,226,231,275,276,285,291,317,318,331,332,347,353,374,437,444,461,473,478,494,496,507,508,512,516,524,534,540,550,561,592,626,631,640,664,666,686,695,713,727,739,761,762,774,834,838,850,886,891,905,948,968,970,976,982,994,1014 +0398_00020 4,77,134,153,164,181,270,347,356,376,437,481,505,515,549,551,705,706,715,744,778,786,803,913,948,953,968,987 +0398_00021 62,87,96,134,141,145,153,207,230,270,363,421,481,487,550,558,588,676,802,917,948,968,989 +0398_00022 62,96,134,145,153,207,230,270,421,472,487,516,550,558,585,588,592,594,635,802,948,953,968,989,994,998,1020 +0398_00023 15,24,87,91,96,134,141,153,185,207,270,278,281,290,422,445,461,481,496,515,550,642,768,797,802,873,910,917,927,948,968,973,989,1012 +0398_00024 5,15,24,91,134,153,185,189,207,270,278,279,281,286,290,363,400,422,445,461,515,516,550,642,768,797,802,806,873,910,948,968,973,989,994,998,1012 +0398_00025 1,67,134,177,205,245,262,266,311,316,319,377,404,405,422,461,508,524,576,585,603,686,738,803,808,916,944,948,968,969,982,995 +0398_00026 15,24,58,91,134,149,153,185,207,251,270,278,279,281,290,304,363,400,411,422,445,455,461,515,516,550,642,768,797,802,873,910,948,954,968,973,989,994,1012,1019 +0398_00027 15,24,91,134,153,185,207,254,270,278,281,290,309,420,422,445,461,515,516,550,560,636,642,652,768,797,802,873,910,948,953,968,973,989,994,998,1012,1021 +0398_00028 15,24,91,134,141,153,162,185,207,254,270,278,281,290,386,418,422,445,461,481,515,550,642,768,797,839,867,873,879,901,910,948,968,973,989,994,1012 +0398_00029 15,20,89,94,95,96,99,118,134,145,151,185,212,266,272,298,307,345,347,355,359,394,421,445,460,466,478,487,508,524,550,551,580,626,653,677,686,692,709,714,727,729,762,772,849,877,886,897,898,933,948,964,968 +0398_00030 15,20,89,96,107,125,134,145,153,196,233,294,331,356,388,391,413,421,422,443,487,508,534,550,628,661,662,670,715,727,737,772,773,879,883,928,948,968,994,1009 +0398_00031 15,26,89,109,130,134,144,147,153,209,222,237,260,288,332,347,355,361,421,472,473,487,505,515,540,542,549,550,554,556,588,626,670,687,709,733,747,761,772,778,781,802,808,847,855,856,889,905,948,967,968,1010 +0398_00032 1,11,15,20,26,41,42,50,54,89,132,134,159,175,182,201,222,275,276,285,286,309,317,318,320,331,347,353,378,437,444,461,473,476,478,496,507,508,512,516,520,524,534,539,540,550,561,631,641,664,666,686,689,695,705,709,713,727,739,761,762,834,838,850,886,891,905,948,968,976,982,994,1014 +0398_00033 15,20,89,95,96,99,118,134,145,151,212,266,272,298,300,307,310,345,347,352,355,359,394,401,421,430,445,466,478,487,508,524,549,550,551,580,651,686,692,709,714,727,746,762,772,828,849,886,897,898,933,948,964,968,1021 +0398_00034 15,26,89,109,134,147,153,209,222,237,260,288,299,328,347,355,361,421,473,487,505,515,516,540,542,549,550,554,556,571,588,626,687,727,770,772,778,781,802,808,855,856,863,865,889,905,948,967,968,998,1004,1010 +0398_00035 15,20,89,95,96,134,145,151,154,196,212,218,224,237,272,298,300,310,320,345,347,352,355,394,401,421,443,452,487,508,549,550,551,563,570,598,640,662,670,673,714,717,727,738,762,772,849,897,898,948,964,968,1021 +0398_00036 15,20,51,85,89,105,110,111,126,134,143,145,153,207,212,272,323,373,442,443,474,479,487,508,524,529,540,545,550,597,635,654,662,666,670,683,686,707,710,714,727,744,746,747,762,767,778,781,786,797,829,840,852,863,887,896,933,940,948,968,974,975,991,994,1010,1018 +0398_00037 15,20,89,95,96,99,118,134,145,151,153,172,212,266,272,296,298,307,345,347,355,359,394,401,421,430,445,466,478,487,505,508,524,544,550,551,580,623,651,663,686,692,709,714,727,762,772,791,805,828,849,886,897,898,933,948,964,968,994 +0398_00038 4,15,26,56,96,111,134,145,175,181,190,222,237,287,307,353,355,362,382,421,466,487,493,524,540,550,687,788,858,889,901,925,954,962,968,969 +0398_00039 1,2,11,15,19,25,26,32,42,52,81,82,89,114,132,134,139,141,144,155,176,178,186,196,218,222,226,231,233,269,291,317,334,340,346,347,352,353,366,373,374,405,411,439,461,476,511,512,526,534,540,545,549,550,560,592,595,626,640,642,644,662,668,672,757,765,774,775,789,798,819,865,890,892,948,959,968,977 +0398_00040 9,15,20,62,67,79,89,96,119,125,134,137,145,153,175,178,196,270,294,388,391,413,421,422,443,487,508,524,550,588,597,628,661,670,694,715,727,737,772,773,786,792,838,851,879,883,909,917,928,940,948,968,994,1009 +0398_00041 15,26,105,134,144,153,162,176,207,218,222,237,250,259,260,309,347,350,417,505,519,549,550,626,647,666,670,682,687,724,731,757,778,783,788,812,847,855,905,925,929,948,968,980 +0398_00042 45,47,57,96,134,145,153,297,347,396,411,421,468,487,489,505,508,529,550,577,615,635,644,763,788,830,915,948,954,968,994 +0398_00043 1,11,15,26,42,44,58,82,89,113,116,132,134,139,141,144,152,153,160,175,176,185,186,196,209,218,222,226,231,269,291,334,340,347,352,353,366,373,374,394,398,405,430,436,439,461,476,488,511,512,524,526,530,534,540,545,546,549,550,555,560,592,595,626,640,642,644,650,668,672,673,685,765,772,774,789,798,819,847,948,951,968,977 +0398_00044 15,30,52,53,62,66,101,106,107,111,126,133,134,146,153,161,172,175,180,182,236,245,249,292,310,316,341,342,347,357,358,379,398,403,405,412,420,424,451,496,505,506,508,515,524,532,550,582,584,592,593,595,615,631,654,662,686,700,705,709,727,729,734,750,756,786,800,815,817,820,862,892,948,955,962,966,968,969,994,1000,1002,1018,1023 +0398_00045 1,15,64,96,100,134,144,153,160,177,189,196,206,215,245,272,280,289,305,309,346,429,451,454,487,498,542,550,554,561,645,654,655,670,694,714,742,763,773,832,842,844,846,847,850,902,948,968,985,1003,1023 +0398_00046 16,20,62,87,96,134,144,145,153,174,207,209,214,216,221,241,270,282,294,309,347,421,487,508,543,550,588,610,611,640,653,670,678,727,738,753,765,773,784,802,847,893,898,905,918,943,948,959,968,994,1003,1014 +0398_00047 15,88,96,134,138,145,157,199,201,203,239,242,245,249,277,298,305,335,343,368,376,405,410,417,421,437,453,487,495,506,508,515,522,530,550,559,563,637,638,654,657,662,669,709,710,741,779,792,797,864,867,968,987,989 +0398_00048 15,20,62,67,96,125,134,144,145,153,158,174,178,207,214,216,221,227,270,282,294,347,381,421,427,487,508,516,550,557,588,640,667,678,699,709,727,753,784,791,802,893,898,940,948,958,968,994,998,1004 +0398_00049 20,96,134,144,145,150,153,154,207,214,216,238,275,294,339,421,445,487,508,550,570,635,670,674,678,723,727,784,802,823,839,840,910,911,938,948,968,994,998 +0398_00050 24,36,96,134,138,146,154,182,184,190,220,245,253,254,272,277,329,367,400,405,428,483,487,508,524,550,596,603,612,615,622,654,714,746,748,792,829,872,917,923,929,935,937,948,968,1006 diff --git a/processed_data/0398/0398_fingerprints_maccs_canonical_success.tsv b/processed_data/0398/0398_fingerprints_maccs_canonical_success.tsv new file mode 100644 index 000000000..0dabce54c --- /dev/null +++ b/processed_data/0398/0398_fingerprints_maccs_canonical_success.tsv @@ -0,0 +1,51 @@ +id bits.on +0398_00001 19,50,75,76,83,85,91,93,96,97,98,99,105,108,111,116,121,122,123,128,129,137,139,147,148,154,156,157,158,159,160,161,163,164,165 +0398_00002 62,65,75,80,83,85,86,93,96,98,100,108,111,115,116,118,120,121,122,137,142,147,148,150,153,156,158,160,161,162,163,165 +0398_00003 57,66,72,75,83,85,86,91,93,96,98,99,100,101,105,111,112,113,115,116,120,121,122,127,128,129,131,137,139,143,144,145,146,147,148,152,153,156,157,158,159,160,161,162,163,164,165 +0398_00004 57,66,72,82,83,91,96,98,99,100,101,104,105,111,112,113,120,121,127,128,129,131,137,139,143,144,145,146,147,151,152,153,156,157,158,159,161,162,163,164,165 +0398_00005 19,50,75,76,83,85,93,96,97,98,99,105,108,111,116,121,122,123,126,128,129,137,147,148,149,154,156,157,158,159,160,161,163,164,165 +0398_00006 57,66,72,75,83,85,86,89,90,91,93,95,96,98,100,101,104,105,108,111,112,113,115,116,118,120,121,122,127,128,129,131,132,137,139,140,143,144,145,146,147,148,152,153,154,156,157,158,159,160,161,162,163,164,165 +0398_00007 62,65,75,80,83,85,92,93,96,98,108,110,111,116,117,120,121,122,127,132,137,142,143,147,148,150,154,156,158,160,161,162,163,164,165 +0398_00008 75,79,82,85,86,91,98,100,104,111,118,120,121,122,129,137,138,142,145,147,148,151,153,155,158,161,162,163,165 +0398_00009 57,66,72,75,83,85,86,90,91,93,96,98,100,101,104,105,108,111,112,113,115,116,118,120,121,122,126,127,128,129,132,137,139,143,144,145,146,147,148,149,152,153,156,157,158,159,160,161,162,163,164,165 +0398_00010 57,66,72,75,83,85,86,91,93,96,98,99,100,101,105,111,112,113,115,116,120,121,122,126,127,128,129,137,139,143,144,145,146,147,148,149,152,153,156,157,158,159,160,161,162,163,164,165 +0398_00011 57,66,72,82,83,91,93,96,98,99,100,101,104,105,111,112,113,120,121,126,127,128,129,131,137,139,143,144,145,146,147,151,152,153,156,157,158,159,160,161,162,163,164,165 +0398_00012 54,84,95,131,139,151,152,156,157,158,160,161,162,163,164,165 +0398_00013 57,66,72,75,83,85,86,89,90,91,93,95,96,98,100,101,104,105,108,111,112,113,115,116,118,120,121,122,126,127,128,129,132,137,139,140,143,144,145,146,147,148,149,152,153,154,156,157,158,159,160,161,162,163,164,165 +0398_00014 93,95,149,151,152,154,156,158,160,161,162,163,164,165 +0398_00015 54,93,95,131,139,149,151,152,156,157,158,160,161,162,163,164,165 +0398_00016 54,93,95,131,139,149,151,152,156,157,158,160,161,162,163,164,165 +0398_00017 37,38,65,75,77,79,80,83,85,89,92,93,95,96,97,98,105,106,110,113,117,120,121,122,127,136,137,142,143,144,148,149,150,151,154,156,158,159,160,161,162,163,164,165 +0398_00018 19,62,78,79,80,84,92,95,100,104,105,110,111,117,119,120,121,125,127,131,132,133,135,137,142,143,144,145,151,153,154,156,158,161,162,163,164,165 +0398_00019 57,66,72,75,83,85,86,93,96,98,99,100,101,105,111,112,113,115,116,120,121,122,123,126,127,128,129,137,139,140,143,144,145,146,147,148,149,152,153,154,156,157,158,159,160,161,162,163,164,165 +0398_00020 72,82,84,89,93,100,104,111,113,126,127,141,143,144,146,147,149,150,151,152,153,155,157,158,159,160,161,162,163,164,165 +0398_00021 84,104,111,115,151,155,156,158,160,161,162,163,165 +0398_00022 93,104,111,115,116,149,151,155,156,158,160,161,162,163,165 +0398_00023 28,57,72,83,84,96,104,105,109,111,113,115,120,123,137,144,151,152,153,155,156,157,158,159,160,161,162,163,164,165 +0398_00024 28,57,72,83,93,96,104,105,109,111,113,115,116,120,123,137,144,149,151,152,153,155,156,157,158,159,160,161,162,163,164,165 +0398_00025 37,38,65,75,77,79,80,83,85,89,92,93,95,96,97,98,105,106,110,113,117,120,121,122,127,136,137,141,142,143,144,148,149,150,154,156,158,159,160,161,162,163,164,165 +0398_00026 28,57,72,82,83,96,100,104,105,108,109,111,113,114,115,116,120,123,129,137,138,144,149,151,152,153,155,156,157,158,159,160,161,162,163,164,165 +0398_00027 28,57,72,83,93,96,104,105,109,111,113,114,116,120,123,137,144,149,151,152,153,155,156,157,158,159,160,161,162,163,164,165 +0398_00028 28,57,72,83,84,96,104,105,109,111,113,114,116,120,123,137,144,151,152,153,155,156,157,158,159,160,161,162,163,164,165 +0398_00029 19,75,83,85,89,91,93,96,97,98,105,108,111,116,121,122,123,126,127,128,129,132,136,137,139,140,143,145,146,147,148,150,152,154,156,157,158,159,160,161,162,163,164,165 +0398_00030 80,82,85,86,91,92,98,100,104,110,111,114,117,118,121,122,128,129,132,133,135,137,138,142,145,147,148,151,153,154,155,156,158,160,161,162,163,164,165 +0398_00031 62,66,74,85,86,90,91,93,97,100,104,108,112,113,115,118,122,126,127,128,129,132,139,141,143,145,147,148,149,150,152,153,155,157,158,159,160,161,162,163,164,165 +0398_00032 57,66,72,75,83,85,86,93,96,98,99,100,101,105,111,112,113,115,116,120,121,122,123,126,127,128,129,136,137,140,141,143,144,145,146,147,148,149,152,153,154,156,157,158,159,160,161,162,163,164,165 +0398_00033 19,75,83,85,89,93,96,97,98,105,108,111,116,121,122,123,126,127,128,129,132,136,137,140,143,145,146,147,148,149,150,152,154,156,157,158,159,160,161,162,163,164,165 +0398_00034 53,62,66,82,86,90,91,93,97,100,104,108,112,113,115,118,126,127,128,129,131,132,139,143,145,147,149,150,151,152,153,155,157,158,159,160,161,162,163,164,165 +0398_00035 19,83,89,90,91,93,96,97,98,104,105,111,121,123,126,127,128,129,132,136,137,140,143,145,146,147,150,151,152,154,156,157,158,159,160,161,162,163,164,165 +0398_00036 26,50,65,75,76,80,83,85,86,90,91,92,93,96,97,98,99,100,105,110,111,114,115,116,117,120,121,122,128,129,137,138,141,142,145,148,149,151,153,154,155,156,158,160,161,162,163,164,165 +0398_00037 19,75,83,85,89,93,96,97,98,105,108,109,111,114,116,121,122,123,126,127,128,129,132,136,137,140,143,145,146,147,148,149,150,152,153,154,155,156,157,158,159,160,161,162,163,164,165 +0398_00038 62,66,75,85,86,98,100,111,112,118,121,122,128,129,133,137,138,145,147,148,153,156,158,161,162,163,165 +0398_00039 57,66,72,74,82,83,89,90,91,93,96,98,100,101,104,105,108,111,112,113,116,118,120,121,126,127,128,129,131,132,137,139,140,141,143,144,145,146,147,149,150,151,152,153,156,157,158,159,160,161,162,163,164,165 +0398_00040 75,80,85,86,92,98,100,110,111,114,117,118,121,122,125,128,129,132,133,135,137,138,142,145,147,148,153,154,155,156,158,160,161,162,163,164,165 +0398_00041 66,74,85,86,90,91,93,97,100,104,112,113,115,118,122,126,127,128,129,132,139,141,143,145,147,148,149,152,153,155,157,158,159,160,161,162,163,164,165 +0398_00042 29,59,64,67,81,88,102,106,109,112,114,124,125,126,130,145,148,153,155,157,159,160,162,163,164,165 +0398_00043 22,57,66,72,74,75,83,85,86,89,90,91,93,96,98,100,101,105,108,111,112,113,116,118,120,121,122,126,127,128,129,131,132,137,138,139,140,141,143,144,145,146,147,148,149,150,152,153,155,156,157,158,159,160,161,162,163,164,165 +0398_00044 32,33,38,51,52,55,58,59,60,61,62,64,65,67,73,75,77,79,80,81,83,85,86,88,92,93,94,95,96,97,98,100,102,105,106,108,109,110,111,112,113,114,115,116,117,118,120,121,122,124,125,126,127,129,130,136,137,138,140,141,142,143,144,145,146,147,148,149,150,151,152,153,154,155,156,157,158,159,160,161,162,163,164,165 +0398_00045 19,36,50,59,74,76,81,85,86,88,93,99,100,105,111,115,116,122,125,137,138,144,145,147,148,149,153,155,158,160,161,162,163,165 +0398_00046 66,74,85,86,93,97,100,112,114,115,116,122,123,125,126,128,129,132,141,145,148,149,152,153,154,155,157,158,159,160,161,162,163,164,165 +0398_00047 19,24,49,56,62,63,70,71,78,79,80,92,94,95,100,102,104,105,110,111,117,119,120,121,122,124,125,127,130,132,133,135,136,137,142,143,144,145,146,148,151,153,154,156,158,159,161,162,163,164,165 +0398_00048 66,82,86,91,93,97,100,112,114,115,116,123,125,126,128,129,132,141,145,149,151,152,153,154,155,157,158,159,160,161,162,163,164,165 +0398_00049 66,74,85,86,93,108,111,112,114,115,116,122,125,129,132,141,145,148,149,152,154,155,156,158,160,161,162,163,164,165 +0398_00050 38,62,65,75,77,80,85,92,97,98,105,110,113,117,120,121,122,125,127,133,135,137,142,143,144,145,148,149,150,154,156,158,160,161,162,163,164,165 diff --git a/processed_data/0398/0398_fingerprints_maccs_isomeric_success.tsv b/processed_data/0398/0398_fingerprints_maccs_isomeric_success.tsv new file mode 100644 index 000000000..0dabce54c --- /dev/null +++ b/processed_data/0398/0398_fingerprints_maccs_isomeric_success.tsv @@ -0,0 +1,51 @@ +id bits.on +0398_00001 19,50,75,76,83,85,91,93,96,97,98,99,105,108,111,116,121,122,123,128,129,137,139,147,148,154,156,157,158,159,160,161,163,164,165 +0398_00002 62,65,75,80,83,85,86,93,96,98,100,108,111,115,116,118,120,121,122,137,142,147,148,150,153,156,158,160,161,162,163,165 +0398_00003 57,66,72,75,83,85,86,91,93,96,98,99,100,101,105,111,112,113,115,116,120,121,122,127,128,129,131,137,139,143,144,145,146,147,148,152,153,156,157,158,159,160,161,162,163,164,165 +0398_00004 57,66,72,82,83,91,96,98,99,100,101,104,105,111,112,113,120,121,127,128,129,131,137,139,143,144,145,146,147,151,152,153,156,157,158,159,161,162,163,164,165 +0398_00005 19,50,75,76,83,85,93,96,97,98,99,105,108,111,116,121,122,123,126,128,129,137,147,148,149,154,156,157,158,159,160,161,163,164,165 +0398_00006 57,66,72,75,83,85,86,89,90,91,93,95,96,98,100,101,104,105,108,111,112,113,115,116,118,120,121,122,127,128,129,131,132,137,139,140,143,144,145,146,147,148,152,153,154,156,157,158,159,160,161,162,163,164,165 +0398_00007 62,65,75,80,83,85,92,93,96,98,108,110,111,116,117,120,121,122,127,132,137,142,143,147,148,150,154,156,158,160,161,162,163,164,165 +0398_00008 75,79,82,85,86,91,98,100,104,111,118,120,121,122,129,137,138,142,145,147,148,151,153,155,158,161,162,163,165 +0398_00009 57,66,72,75,83,85,86,90,91,93,96,98,100,101,104,105,108,111,112,113,115,116,118,120,121,122,126,127,128,129,132,137,139,143,144,145,146,147,148,149,152,153,156,157,158,159,160,161,162,163,164,165 +0398_00010 57,66,72,75,83,85,86,91,93,96,98,99,100,101,105,111,112,113,115,116,120,121,122,126,127,128,129,137,139,143,144,145,146,147,148,149,152,153,156,157,158,159,160,161,162,163,164,165 +0398_00011 57,66,72,82,83,91,93,96,98,99,100,101,104,105,111,112,113,120,121,126,127,128,129,131,137,139,143,144,145,146,147,151,152,153,156,157,158,159,160,161,162,163,164,165 +0398_00012 54,84,95,131,139,151,152,156,157,158,160,161,162,163,164,165 +0398_00013 57,66,72,75,83,85,86,89,90,91,93,95,96,98,100,101,104,105,108,111,112,113,115,116,118,120,121,122,126,127,128,129,132,137,139,140,143,144,145,146,147,148,149,152,153,154,156,157,158,159,160,161,162,163,164,165 +0398_00014 93,95,149,151,152,154,156,158,160,161,162,163,164,165 +0398_00015 54,93,95,131,139,149,151,152,156,157,158,160,161,162,163,164,165 +0398_00016 54,93,95,131,139,149,151,152,156,157,158,160,161,162,163,164,165 +0398_00017 37,38,65,75,77,79,80,83,85,89,92,93,95,96,97,98,105,106,110,113,117,120,121,122,127,136,137,142,143,144,148,149,150,151,154,156,158,159,160,161,162,163,164,165 +0398_00018 19,62,78,79,80,84,92,95,100,104,105,110,111,117,119,120,121,125,127,131,132,133,135,137,142,143,144,145,151,153,154,156,158,161,162,163,164,165 +0398_00019 57,66,72,75,83,85,86,93,96,98,99,100,101,105,111,112,113,115,116,120,121,122,123,126,127,128,129,137,139,140,143,144,145,146,147,148,149,152,153,154,156,157,158,159,160,161,162,163,164,165 +0398_00020 72,82,84,89,93,100,104,111,113,126,127,141,143,144,146,147,149,150,151,152,153,155,157,158,159,160,161,162,163,164,165 +0398_00021 84,104,111,115,151,155,156,158,160,161,162,163,165 +0398_00022 93,104,111,115,116,149,151,155,156,158,160,161,162,163,165 +0398_00023 28,57,72,83,84,96,104,105,109,111,113,115,120,123,137,144,151,152,153,155,156,157,158,159,160,161,162,163,164,165 +0398_00024 28,57,72,83,93,96,104,105,109,111,113,115,116,120,123,137,144,149,151,152,153,155,156,157,158,159,160,161,162,163,164,165 +0398_00025 37,38,65,75,77,79,80,83,85,89,92,93,95,96,97,98,105,106,110,113,117,120,121,122,127,136,137,141,142,143,144,148,149,150,154,156,158,159,160,161,162,163,164,165 +0398_00026 28,57,72,82,83,96,100,104,105,108,109,111,113,114,115,116,120,123,129,137,138,144,149,151,152,153,155,156,157,158,159,160,161,162,163,164,165 +0398_00027 28,57,72,83,93,96,104,105,109,111,113,114,116,120,123,137,144,149,151,152,153,155,156,157,158,159,160,161,162,163,164,165 +0398_00028 28,57,72,83,84,96,104,105,109,111,113,114,116,120,123,137,144,151,152,153,155,156,157,158,159,160,161,162,163,164,165 +0398_00029 19,75,83,85,89,91,93,96,97,98,105,108,111,116,121,122,123,126,127,128,129,132,136,137,139,140,143,145,146,147,148,150,152,154,156,157,158,159,160,161,162,163,164,165 +0398_00030 80,82,85,86,91,92,98,100,104,110,111,114,117,118,121,122,128,129,132,133,135,137,138,142,145,147,148,151,153,154,155,156,158,160,161,162,163,164,165 +0398_00031 62,66,74,85,86,90,91,93,97,100,104,108,112,113,115,118,122,126,127,128,129,132,139,141,143,145,147,148,149,150,152,153,155,157,158,159,160,161,162,163,164,165 +0398_00032 57,66,72,75,83,85,86,93,96,98,99,100,101,105,111,112,113,115,116,120,121,122,123,126,127,128,129,136,137,140,141,143,144,145,146,147,148,149,152,153,154,156,157,158,159,160,161,162,163,164,165 +0398_00033 19,75,83,85,89,93,96,97,98,105,108,111,116,121,122,123,126,127,128,129,132,136,137,140,143,145,146,147,148,149,150,152,154,156,157,158,159,160,161,162,163,164,165 +0398_00034 53,62,66,82,86,90,91,93,97,100,104,108,112,113,115,118,126,127,128,129,131,132,139,143,145,147,149,150,151,152,153,155,157,158,159,160,161,162,163,164,165 +0398_00035 19,83,89,90,91,93,96,97,98,104,105,111,121,123,126,127,128,129,132,136,137,140,143,145,146,147,150,151,152,154,156,157,158,159,160,161,162,163,164,165 +0398_00036 26,50,65,75,76,80,83,85,86,90,91,92,93,96,97,98,99,100,105,110,111,114,115,116,117,120,121,122,128,129,137,138,141,142,145,148,149,151,153,154,155,156,158,160,161,162,163,164,165 +0398_00037 19,75,83,85,89,93,96,97,98,105,108,109,111,114,116,121,122,123,126,127,128,129,132,136,137,140,143,145,146,147,148,149,150,152,153,154,155,156,157,158,159,160,161,162,163,164,165 +0398_00038 62,66,75,85,86,98,100,111,112,118,121,122,128,129,133,137,138,145,147,148,153,156,158,161,162,163,165 +0398_00039 57,66,72,74,82,83,89,90,91,93,96,98,100,101,104,105,108,111,112,113,116,118,120,121,126,127,128,129,131,132,137,139,140,141,143,144,145,146,147,149,150,151,152,153,156,157,158,159,160,161,162,163,164,165 +0398_00040 75,80,85,86,92,98,100,110,111,114,117,118,121,122,125,128,129,132,133,135,137,138,142,145,147,148,153,154,155,156,158,160,161,162,163,164,165 +0398_00041 66,74,85,86,90,91,93,97,100,104,112,113,115,118,122,126,127,128,129,132,139,141,143,145,147,148,149,152,153,155,157,158,159,160,161,162,163,164,165 +0398_00042 29,59,64,67,81,88,102,106,109,112,114,124,125,126,130,145,148,153,155,157,159,160,162,163,164,165 +0398_00043 22,57,66,72,74,75,83,85,86,89,90,91,93,96,98,100,101,105,108,111,112,113,116,118,120,121,122,126,127,128,129,131,132,137,138,139,140,141,143,144,145,146,147,148,149,150,152,153,155,156,157,158,159,160,161,162,163,164,165 +0398_00044 32,33,38,51,52,55,58,59,60,61,62,64,65,67,73,75,77,79,80,81,83,85,86,88,92,93,94,95,96,97,98,100,102,105,106,108,109,110,111,112,113,114,115,116,117,118,120,121,122,124,125,126,127,129,130,136,137,138,140,141,142,143,144,145,146,147,148,149,150,151,152,153,154,155,156,157,158,159,160,161,162,163,164,165 +0398_00045 19,36,50,59,74,76,81,85,86,88,93,99,100,105,111,115,116,122,125,137,138,144,145,147,148,149,153,155,158,160,161,162,163,165 +0398_00046 66,74,85,86,93,97,100,112,114,115,116,122,123,125,126,128,129,132,141,145,148,149,152,153,154,155,157,158,159,160,161,162,163,164,165 +0398_00047 19,24,49,56,62,63,70,71,78,79,80,92,94,95,100,102,104,105,110,111,117,119,120,121,122,124,125,127,130,132,133,135,136,137,142,143,144,145,146,148,151,153,154,156,158,159,161,162,163,164,165 +0398_00048 66,82,86,91,93,97,100,112,114,115,116,123,125,126,128,129,132,141,145,149,151,152,153,154,155,157,158,159,160,161,162,163,164,165 +0398_00049 66,74,85,86,93,108,111,112,114,115,116,122,125,129,132,141,145,148,149,152,154,155,156,158,160,161,162,163,164,165 +0398_00050 38,62,65,75,77,80,85,92,97,98,105,110,113,117,120,121,122,125,127,133,135,137,142,143,144,145,148,149,150,154,156,158,160,161,162,163,164,165 diff --git a/processed_data/0398/0398_fingerprints_pubchem_canonical_success.tsv b/processed_data/0398/0398_fingerprints_pubchem_canonical_success.tsv new file mode 100644 index 000000000..08206ac25 --- /dev/null +++ b/processed_data/0398/0398_fingerprints_pubchem_canonical_success.tsv @@ -0,0 +1,51 @@ +id bits.on +0398_00001 10,11,12,15,19,20,144,146,147,179,184,185,284,285,286,287,309,333,334,339,341,345,346,352,353,366,375,381,391,392,407,417,421,431,435,441,442,444,447,453,465,491,525,536,541,554,557,574,580,581,583,593,600,614,618,620,638,639,641,657,661,668,672,673,679,680,681,684,685,689,690,693,697,699,705 +0398_00002 10,11,12,15,16,144,146,147,179,181,182,256,257,284,285,286,333,334,339,341,345,346,352,356,357,359,366,371,372,373,374,375,377,385,388,391,392,397,404,417,419,431,435,436,442,443,446,447,448,450,454,465,471,473,483,491,492,496,503,507,517,521,522,524,525,531,539,540,541,546,547,550,553,556,557,565,571,577,578,579,583,585,586,593,594,596,600,601,604,608,609,614,619,629,634,635,641,657,658,661,665,666,669,678,679,680,684,689,697,709,710,711 +0398_00003 10,11,12,13,15,19,20,144,150,179,180,181,182,183,186,190,193,200,256,284,285,286,287,309,333,334,335,336,339,340,341,342,345,346,347,352,353,356,357,366,367,371,372,375,382,383,385,391,392,406,407,417,431,435,442,447,471,477,491,499,517,521,525,541,542,543,545,549,553,557,565,566,568,571,572,574,575,579,583,585,590,591,593,595,596,600,604,605,607,608,609,614,615,618,619,620,621,627,631,632,633,635,638,641,642,652,656,657,661,663,664,665,667,668,669,678,679,680,681,683,684,689,690,691,692,697,698,699,700,702,703,704,709,710,711,712,713,715,736,756,757,762,777,778,780,798,799,801,819,820,822,825 +0398_00004 10,11,12,13,15,19,20,144,150,179,180,181,182,183,186,190,193,200,256,284,285,286,287,300,309,333,334,335,336,339,340,341,342,345,346,347,352,353,356,357,366,367,371,372,382,383,385,391,393,394,406,407,417,431,435,442,447,471,477,491,499,517,521,525,529,541,542,543,545,549,553,557,565,566,568,571,572,574,575,579,583,585,590,591,593,595,596,600,604,605,607,608,609,614,615,618,619,620,621,627,631,632,633,635,638,641,642,644,652,656,657,661,663,664,665,667,668,669,678,679,680,681,683,684,689,690,691,692,697,698,699,700,702,703,704,709,710,711,712,713,715,736,756,757,762,777,778,780,798,799,801,819,820,822,825 +0398_00005 10,11,12,15,19,20,144,146,147,179,184,185,284,285,286,287,333,334,339,341,345,346,352,353,366,367,375,381,391,392,406,417,421,431,435,441,442,444,447,453,465,491,525,536,541,554,557,574,580,581,583,593,595,600,614,620,638,639,641,657,661,667,672,673,679,680,681,684,685,689,690,693,697,699,705 +0398_00006 10,11,12,13,15,19,20,21,144,150,179,180,181,182,183,186,187,193,200,256,284,285,286,287,309,333,334,335,338,339,340,341,342,345,346,347,352,353,356,357,366,367,371,372,375,382,383,385,391,392,406,407,417,421,431,433,435,442,444,447,463,471,477,491,499,517,521,525,536,538,541,542,543,545,549,553,557,565,566,567,568,571,574,575,579,580,583,585,590,591,593,595,596,600,604,605,606,607,608,609,614,615,618,619,620,621,627,631,632,633,635,638,640,641,642,652,656,657,660,661,663,664,665,667,668,669,678,679,680,681,682,683,684,685,687,689,690,691,692,693,694,696,697,698,699,700,701,702,703,704,705,706,708,709,710,711,712,713,715,736,756,757,762,777,778,780,798,799,801,804,819,820,822,825,827 +0398_00007 10,11,12,15,16,19,144,146,147,179,181,182,256,257,284,285,286,287,333,334,339,341,345,346,352,353,356,357,359,366,371,372,373,374,375,377,385,388,391,392,397,404,417,419,421,431,435,436,440,442,443,444,446,447,448,450,452,454,465,471,473,483,491,492,496,503,507,517,521,522,524,525,531,536,539,540,541,546,547,550,553,556,557,565,571,577,578,579,580,583,585,586,593,594,596,600,601,604,608,609,614,619,629,634,635,641,646,647,657,658,661,665,666,669,678,679,680,684,685,686,689,693,697,705,709,710,711 +0398_00008 10,11,12,15,16,179,180,181,182,186,256,284,285,286,300,333,334,345,346,352,356,357,366,371,372,385,391,392,393,394,417,431,435,442,447,465,471,491,517,521,525,529,541,550,553,557,565,570,571,579,583,585,593,596,600,604,608,609,612,614,619,629,634,635,641,644,657,661,665,669,678,679,680,684,689,709,710,711 +0398_00009 10,11,12,13,15,19,20,144,150,179,180,181,182,183,186,187,193,200,256,284,285,286,287,309,333,334,335,336,339,340,341,342,345,346,347,352,353,356,357,366,367,371,372,375,382,383,385,391,392,406,407,417,431,435,442,447,471,477,491,499,517,521,525,541,542,543,545,549,553,557,565,566,568,571,572,574,575,579,583,585,590,593,595,596,600,604,605,607,608,609,614,615,618,619,620,621,627,631,633,635,638,641,642,652,656,657,661,663,664,665,667,669,678,679,680,681,683,684,689,690,691,692,697,698,699,700,701,702,703,704,709,710,711,712,713,715,736,756,757,762,777,778,780,798,799,801,819,820,822,825 +0398_00010 10,11,12,13,15,19,20,144,150,179,180,181,182,183,186,190,193,200,256,284,285,286,287,309,333,334,335,336,339,340,341,342,345,346,347,352,353,356,357,366,367,371,372,375,382,383,385,391,392,406,407,417,431,435,442,447,471,477,491,499,517,521,525,541,542,543,545,549,553,557,565,566,568,571,572,574,575,579,583,585,590,593,595,596,600,604,605,607,608,609,614,615,618,619,620,621,627,631,633,635,638,641,642,652,656,657,661,663,664,665,667,668,669,678,679,680,681,683,684,689,690,691,692,697,698,699,700,701,702,703,704,709,710,711,712,713,715,736,756,757,762,777,778,780,798,799,801,819,820,822,825 +0398_00011 10,11,12,13,15,19,20,144,150,179,180,181,182,183,186,190,193,200,256,284,285,286,287,300,309,333,334,335,336,339,340,341,342,345,346,347,352,353,356,357,366,367,371,372,375,382,383,385,391,393,394,406,407,417,431,435,442,447,471,477,491,499,517,521,525,529,541,542,543,545,549,553,557,565,566,568,571,572,574,575,579,583,585,590,593,595,596,600,604,605,607,608,609,614,615,618,619,620,621,627,631,633,635,638,641,642,644,652,656,657,661,663,664,665,667,668,669,678,679,680,681,683,684,689,690,691,692,697,698,699,700,701,702,703,704,709,710,711,712,713,715,736,756,757,762,777,778,780,798,799,801,819,820,822,825 +0398_00012 10,11,12,15,19,179,180,256,284,285,286,287,300,309,333,334,339,340,341,342,345,346,347,352,353,356,357,366,367,371,372,375,385,394,407,417,431,435,442,447,471,491,517,521,525,529,549,553,557,565,567,571,572,574,575,579,583,585,593,596,600,604,608,609,618,619,620,635,638,641,642,644,656,661,665,668,669,678,679,680,681,684,689,690,697,699,709,710,711 +0398_00013 10,11,12,13,15,19,20,21,144,150,179,180,181,182,183,186,187,193,200,256,284,285,286,287,309,333,334,335,338,339,340,341,342,345,346,347,352,353,356,357,366,367,371,372,375,382,383,385,391,392,406,407,417,421,431,433,435,442,444,447,463,471,477,491,499,517,521,525,536,538,541,542,543,545,549,553,557,565,566,567,568,571,574,575,579,580,583,585,590,593,595,596,600,604,605,606,607,608,609,614,615,618,619,620,621,627,631,633,635,638,640,641,642,652,656,657,660,661,663,665,667,669,678,679,680,681,682,683,684,685,687,689,690,691,692,693,694,696,697,698,699,700,701,702,703,704,705,706,708,709,710,711,712,713,715,736,756,757,762,777,778,780,798,799,801,804,819,820,822,825,827 +0398_00014 10,11,12,15,19,179,180,256,284,285,286,287,300,333,334,339,341,342,345,346,352,353,356,357,366,371,372,375,385,391,393,394,417,421,431,433,435,442,444,447,471,491,494,517,521,525,529,536,537,541,553,554,557,565,571,579,580,583,585,593,596,598,600,603,604,608,609,614,619,624,635,641,644,661,665,669,672,673,678,679,680,684,685,689,693,697,705,709,710,711 +0398_00015 10,11,12,15,19,179,180,256,284,285,286,287,300,309,333,334,339,340,341,342,345,346,347,352,353,356,357,366,367,371,372,375,385,391,393,394,407,417,431,435,442,447,471,491,517,521,525,529,541,549,553,557,565,567,571,572,574,575,579,583,585,593,596,600,604,608,609,614,618,619,620,635,638,641,642,644,656,660,661,665,668,669,678,679,680,681,684,689,690,697,699,709,710,711 +0398_00016 10,11,12,15,19,179,180,256,284,285,286,287,300,309,333,334,339,340,341,342,345,346,347,352,353,356,357,366,367,371,372,375,385,391,393,394,407,417,431,435,442,447,471,491,517,521,525,529,541,549,553,557,565,567,571,572,574,575,579,583,585,593,596,600,604,608,609,614,618,619,620,635,638,641,642,644,656,660,661,665,668,669,678,679,680,681,684,689,690,697,699,709,710,711 +0398_00017 10,11,15,16,17,19,20,144,146,147,179,181,182,256,257,258,259,284,285,286,287,300,333,341,352,353,356,358,359,360,366,374,375,376,377,378,379,380,382,385,387,388,389,390,391,392,393,394,397,398,400,401,404,417,419,421,432,438,439,440,442,443,444,448,450,451,452,454,465,473,483,485,486,488,489,492,494,495,496,500,505,507,520,522,524,528,531,536,537,539,541,546,548,550,554,556,561,570,573,581,586,594,597,602,603,612,614,622,625,629,637,646,647,648,651,655,658,674,675 +0398_00018 10,11,12,15,16,19,179,180,186,187,214,219,220,256,258,284,285,286,287,300,333,334,341,345,346,352,353,356,357,366,371,372,377,378,385,391,393,394,417,419,421,431,432,435,438,440,442,443,444,447,450,452,454,465,471,491,496,503,517,521,525,537,539,546,547,550,553,556,557,565,570,571,577,579,583,585,586,593,596,600,601,604,608,609,612,614,619,629,634,635,641,644,646,657,658,661,665,666,669,678,679,680,684,689,697,698,709,710,711,729,738,759,792,801,822 +0398_00019 10,11,12,13,15,19,20,21,144,150,179,180,181,182,183,186,190,193,200,256,284,285,286,287,309,333,334,335,336,339,340,341,342,345,346,347,352,353,356,357,366,367,371,372,375,381,382,383,385,391,392,406,407,417,421,431,435,441,442,444,447,453,471,477,491,499,517,521,525,541,542,543,545,549,553,557,565,566,568,571,574,575,579,583,585,590,591,593,595,596,600,604,605,607,608,609,614,615,618,619,620,621,627,631,632,633,635,638,641,642,652,656,657,661,663,664,665,667,668,669,678,679,680,681,683,684,689,690,691,692,697,698,699,700,701,702,703,704,709,710,711,712,713,715,736,756,757,762,777,778,780,798,799,801,819,820,822,825 +0398_00020 10,11,12,15,19,20,179,180,256,284,285,286,287,300,333,334,342,345,346,352,353,356,357,366,367,371,372,375,382,383,385,394,406,417,431,435,442,447,471,477,491,499,521,525,529,542,543,545,549,553,557,565,566,568,571,574,575,576,579,583,585,590,593,595,596,600,604,605,607,608,609,619,620,627,631,635,638,640,641,642,644,652,654,656,661,663,665,667,669,678,679,680,681,684,689,690,691,692,697,699,700,701,702,709,710,711,715,736,741,762,778,799,804,825 +0398_00021 10,11,12,15,179,180,256,284,285,286,300,333,334,339,341,345,346,352,356,357,366,371,372,375,385,394,417,431,435,442,447,471,491,517,521,525,529,553,557,565,571,579,583,585,593,596,600,604,608,609,619,635,641,644,661,665,669,678,679,680,684,689,697,709,710,711 +0398_00022 10,11,12,15,179,180,256,284,285,286,300,333,334,339,341,345,346,352,356,357,366,371,372,375,385,391,393,394,417,431,435,442,447,471,491,517,521,525,529,541,553,557,565,571,579,583,585,593,596,600,604,608,609,614,619,635,641,644,661,665,669,678,679,680,684,689,697,709,710,711 +0398_00023 10,11,12,15,19,20,144,150,179,180,256,284,285,286,287,300,333,334,339,341,342,345,346,352,353,356,357,366,367,368,371,372,375,381,382,383,385,394,406,417,431,435,442,447,471,477,491,499,517,521,525,529,542,543,545,549,553,557,564,565,566,568,571,574,575,579,583,585,590,593,595,596,600,604,605,607,608,609,611,619,620,627,631,635,638,641,642,644,652,656,661,662,663,665,667,669,678,679,680,681,684,689,690,692,697,699,700,704,709,710,711,715,736,762,778,799,825 +0398_00024 10,11,12,15,19,20,144,150,179,180,256,284,285,286,287,300,333,334,339,341,342,345,346,352,353,356,357,366,367,368,371,372,375,381,382,383,385,391,393,394,406,417,431,435,442,447,471,477,491,499,517,521,525,529,541,542,543,545,549,553,557,564,565,566,568,571,574,575,579,583,585,590,593,595,596,600,604,605,607,608,609,611,614,619,620,627,631,635,638,641,642,644,652,656,661,662,663,665,667,669,678,679,680,681,684,689,690,692,697,699,700,703,704,709,710,711,715,736,762,778,799,825 +0398_00025 10,11,12,15,16,17,19,20,144,146,147,179,181,182,256,257,258,259,284,285,286,287,333,341,352,353,356,358,359,360,366,374,375,376,377,378,379,380,382,385,387,388,389,390,391,392,397,398,404,417,419,421,432,438,439,440,442,443,444,448,450,451,452,454,465,473,483,485,486,488,492,494,495,496,500,505,507,520,522,524,531,536,537,539,541,546,548,550,554,556,561,570,573,581,586,594,597,602,603,612,614,622,625,629,637,646,647,648,651,655,658,674,675 +0398_00026 10,11,12,15,19,20,144,150,179,180,256,284,285,286,287,300,333,334,339,341,342,345,346,352,353,356,357,366,367,368,371,372,375,381,382,383,385,391,393,394,406,417,431,435,442,447,471,477,491,499,517,521,525,529,541,542,543,545,549,553,557,564,565,566,568,571,574,575,579,583,585,590,593,595,596,600,604,605,607,608,609,611,614,619,620,627,631,635,638,641,642,644,652,656,657,661,662,663,665,667,669,678,679,680,681,684,689,690,692,697,699,700,703,704,709,710,711,715,736,762,778,799,825 +0398_00027 10,11,12,15,19,20,144,150,179,180,256,284,285,286,287,300,333,334,339,341,342,345,346,352,353,356,357,366,367,368,371,372,375,381,382,383,385,391,393,394,406,417,431,435,442,447,471,477,491,499,517,521,525,529,541,542,543,545,549,553,557,564,565,566,568,571,574,575,579,583,585,590,593,595,596,600,604,605,607,608,609,611,614,619,620,627,631,635,638,641,642,644,652,656,661,662,663,665,667,669,678,679,680,681,684,689,690,692,697,699,700,703,704,709,710,711,715,736,762,778,799,825 +0398_00028 10,11,12,15,19,20,144,150,179,180,256,284,285,286,287,300,333,334,339,341,342,345,346,352,353,356,357,366,367,368,371,372,375,381,382,383,385,394,406,417,431,435,442,447,471,477,491,499,517,521,525,529,542,543,545,549,553,557,564,565,566,568,571,574,575,579,583,585,590,593,595,596,600,604,605,607,608,609,611,619,620,627,631,635,638,641,642,644,652,656,661,662,663,665,667,669,678,679,680,681,684,689,690,692,697,699,700,704,709,710,711,715,736,762,778,799,825 +0398_00029 10,11,12,13,15,19,20,21,144,146,147,179,180,181,182,186,256,284,285,286,287,309,333,334,336,339,340,341,342,345,346,347,352,353,356,357,366,367,371,372,375,381,385,391,392,406,407,417,421,431,435,441,442,444,447,453,471,491,494,517,521,525,536,541,549,553,554,557,565,571,574,575,579,580,581,582,583,585,593,595,596,598,600,604,605,609,614,615,618,619,620,624,635,638,639,640,641,642,643,656,657,661,665,667,669,672,673,678,679,680,681,684,685,689,690,692,693,696,697,698,699,703,704,705,708,709,710,711 +0398_00030 10,11,12,15,16,19,179,180,181,182,186,256,284,285,286,287,300,333,339,341,345,346,352,353,356,366,371,372,375,377,378,385,391,392,393,394,417,421,435,438,440,442,444,447,450,452,465,471,491,496,503,517,521,525,529,536,541,546,547,550,553,557,565,571,579,583,585,586,593,594,596,600,601,604,608,609,614,619,629,634,635,641,644,646,647,657,658,661,665,666,669,678,679,680,684 +0398_00031 10,11,12,13,15,19,20,179,180,186,187,256,284,285,286,287,309,333,334,336,338,342,345,346,352,353,356,357,366,367,371,372,375,382,383,385,391,392,406,407,417,431,435,442,447,471,477,491,499,517,521,525,541,542,543,549,553,557,565,566,571,574,575,579,583,585,590,593,595,596,600,604,605,607,609,614,618,619,620,627,635,638,639,641,642,652,656,661,665,667,668,669,678,679,680,681,682,684,689,690,697,698,699,700,709,710,711,713,736,799,819,820 +0398_00032 10,11,12,13,15,19,20,21,144,150,179,180,181,182,183,186,190,193,200,256,284,285,286,287,333,334,335,336,339,340,341,342,345,346,347,352,353,356,357,366,367,371,372,375,381,382,383,385,391,392,406,417,421,431,435,441,442,444,447,453,471,477,491,499,517,521,525,541,542,543,545,549,553,557,565,566,568,571,574,575,579,583,585,590,593,595,596,600,604,605,607,608,609,614,615,619,620,621,623,627,631,633,635,638,641,642,652,656,657,661,663,665,667,669,678,679,680,681,683,684,689,690,691,692,697,698,699,700,701,702,703,704,709,710,711,712,713,715,736,756,757,762,777,778,780,798,799,801,819,820,822,825 +0398_00033 10,11,12,13,15,19,20,21,144,146,147,179,180,181,182,186,256,284,285,286,287,333,334,336,339,340,341,342,345,346,347,352,353,356,357,366,367,371,372,375,381,385,391,392,406,417,421,431,435,441,442,444,447,453,471,491,494,517,521,525,536,541,549,553,554,557,565,571,574,575,579,580,581,582,583,585,593,595,596,598,600,604,605,609,614,615,619,620,624,635,638,639,640,641,642,643,656,657,661,665,667,669,672,673,678,679,680,681,684,685,689,690,692,693,696,697,698,699,703,704,705,708,709,710,711 +0398_00034 10,11,12,15,19,20,179,180,186,187,256,284,285,286,287,300,309,333,334,336,338,342,345,346,352,353,356,357,366,367,371,372,375,382,383,385,391,393,394,406,407,417,431,435,442,447,471,477,491,499,517,521,525,529,541,542,543,549,553,557,565,566,571,574,575,579,583,585,590,593,595,596,600,604,605,607,609,614,618,619,620,627,635,638,639,641,642,644,652,656,661,665,667,668,669,678,679,680,681,682,684,689,690,697,698,699,700,709,710,711,713,736,799,819,820 +0398_00035 10,11,12,13,15,19,20,21,144,146,147,179,180,181,182,186,256,284,285,286,287,300,333,334,336,339,340,341,342,345,346,347,352,353,356,357,366,367,371,372,375,381,385,391,393,394,406,417,421,431,435,441,442,444,447,453,471,491,494,517,521,525,529,536,541,549,553,554,557,565,571,574,575,579,580,581,582,583,585,593,595,596,598,600,604,605,609,614,615,619,620,624,635,638,639,640,641,642,643,644,656,657,661,665,667,669,672,673,678,679,680,681,684,685,689,690,692,693,696,697,698,699,703,704,705,708,709,710,711 +0398_00036 10,11,12,13,15,16,19,144,146,147,179,180,183,184,185,186,193,256,257,258,284,285,286,287,300,333,334,336,339,341,345,346,352,353,356,357,358,359,366,371,372,373,374,375,377,378,385,386,387,388,391,392,393,394,397,400,401,404,417,419,421,431,432,435,436,438,440,442,443,444,446,447,448,450,452,454,465,471,473,483,491,492,496,503,507,517,521,522,524,525,528,529,531,536,539,540,541,546,547,550,553,556,557,565,571,577,578,579,581,583,585,586,593,594,596,600,601,604,608,609,614,619,629,634,635,641,644,646,647,657,658,661,665,666,669,678,679,680,684,689,697,698,709,710,711,713,738,756,759,780,798,801,819,822 +0398_00037 10,11,12,13,15,19,20,21,144,146,147,179,180,181,182,186,256,284,285,286,287,333,334,336,339,340,341,342,345,346,347,352,353,356,357,366,367,371,372,375,381,385,391,392,406,417,421,431,435,441,442,444,447,453,471,491,494,517,521,525,536,541,549,553,554,557,565,571,574,575,579,580,581,582,583,585,593,595,596,598,600,604,605,609,614,615,619,620,624,635,638,639,640,641,642,643,656,657,661,665,667,669,672,673,678,679,680,681,684,685,689,690,692,693,696,697,698,699,703,704,705,708,709,710,711 +0398_00038 10,11,12,13,15,179,180,181,182,186,187,193,256,284,285,286,333,334,337,341,345,346,352,356,357,366,371,372,385,391,392,417,431,435,442,447,465,471,491,517,521,525,541,550,553,557,565,571,579,583,585,593,596,600,604,608,609,614,619,629,634,635,641,657,661,665,669,678,679,680,684,689,697,698,709,710,711,713 +0398_00039 10,11,12,13,15,19,20,21,144,150,179,180,181,182,183,186,187,193,194,200,207,256,284,285,286,287,300,309,333,334,335,336,338,339,340,341,342,345,346,347,352,353,356,357,366,367,371,372,375,382,383,385,391,393,394,406,407,417,431,435,442,447,471,477,491,499,517,521,525,529,541,542,543,545,549,553,557,565,566,568,571,574,575,579,583,585,590,591,593,595,596,600,604,605,607,608,609,614,615,618,619,620,621,627,631,632,633,635,638,640,641,642,644,652,656,657,661,663,664,665,667,668,669,678,679,680,681,682,683,684,689,690,691,692,697,698,699,700,701,702,703,704,709,710,711,712,713,715,736,756,757,762,777,778,780,798,799,801,819,820,822,825 +0398_00040 10,11,12,13,15,16,19,179,180,181,182,186,187,193,256,258,284,285,286,287,333,334,339,341,345,346,352,353,356,357,366,371,372,375,377,378,385,391,392,417,421,431,435,438,440,442,444,447,450,452,465,471,491,496,503,517,521,525,536,541,546,547,550,553,557,565,571,579,583,585,586,593,594,596,600,601,604,608,609,614,619,629,634,635,641,646,647,657,658,661,665,666,669,678,679,680,684,689,697,709,710,711 +0398_00041 10,11,12,13,15,19,20,179,180,186,187,256,284,285,286,287,309,333,334,336,338,342,345,346,352,353,356,357,366,367,371,372,375,382,383,385,391,392,406,407,417,431,435,442,447,471,477,491,499,517,521,525,541,542,543,549,553,557,565,566,571,574,575,579,583,585,590,593,595,596,600,604,605,607,608,609,614,618,619,620,627,635,638,639,641,642,652,656,661,665,667,669,678,679,680,681,684,689,690,697,698,699,700,709,710,711,713,715,778 +0398_00042 10,11,12,19,20,31,34,35,179,180,186,187,256,258,284,285,287,294,315,333,345,347,353,354,356,367,371,372,375,384,385,408,412,417,426,435,442,447,457,471,491,517,521,525,532,533,553,557,565,571,579,583,585,596,600,604,609,619,635,641,661,665,669,678,679,680 +0398_00043 10,11,12,13,15,19,20,21,116,117,144,150,179,180,181,182,183,186,187,193,194,200,207,256,284,285,286,287,309,333,334,335,336,338,339,340,341,342,345,346,347,352,353,356,357,366,367,371,372,375,382,383,385,391,392,406,407,417,431,435,442,447,471,477,491,499,517,521,525,541,542,543,545,549,553,557,565,566,568,571,574,575,579,583,585,590,591,593,595,596,600,604,605,607,608,609,614,615,618,619,620,621,627,631,632,633,635,638,640,641,642,652,656,657,661,663,664,665,667,668,669,678,679,680,681,682,683,684,689,690,691,692,697,698,699,700,701,702,703,704,709,710,711,712,713,715,736,756,757,762,777,778,780,798,799,801,819,820,822,825 +0398_00044 10,11,12,13,15,16,17,19,20,21,34,144,146,147,179,180,181,182,186,188,189,193,256,257,258,259,260,284,285,286,287,294,300,301,306,333,334,341,342,345,346,347,352,353,354,356,357,358,359,360,366,367,371,372,375,376,377,378,380,382,383,384,385,387,388,390,391,392,393,394,397,400,401,404,406,415,417,419,421,423,431,432,435,438,439,440,442,443,444,447,450,451,452,454,458,460,465,466,468,471,473,477,478,483,484,485,486,488,489,491,494,495,496,497,499,500,505,507,516,517,520,521,522,524,525,528,531,532,533,536,537,539,540,541,542,543,546,548,549,550,553,554,556,557,561,565,566,570,571,573,574,575,577,579,580,581,583,585,586,590,593,594,595,596,597,598,600,601,602,603,604,605,607,608,609,612,614,615,617,619,620,621,622,624,625,627,629,633,634,635,637,638,639,641,642,645,646,648,652,655,656,657,658,661,665,666,667,669,672,674,675,678,679,680,681,684,685,686,689,690,693,699,705,709,710,711,721,737,757,784,800,820 +0398_00045 10,11,12,13,15,34,179,180,186,187,214,220,256,258,284,285,286,294,333,334,345,346,350,352,354,356,357,366,369,371,372,375,384,385,391,392,413,417,431,435,442,447,471,491,501,508,517,521,525,532,533,541,553,557,565,571,579,583,585,587,596,600,604,609,614,619,635,641,659,661,665,669,678,679,680,689,697,698,709,710,711,713,756,758,819,821 +0398_00046 10,11,12,13,15,19,20,179,180,186,187,256,258,284,285,286,287,333,334,336,338,342,345,346,352,353,356,357,366,371,372,375,381,385,391,392,406,417,421,431,435,441,442,444,447,453,471,491,517,521,525,536,541,549,553,557,565,571,574,575,579,583,585,593,595,596,600,604,605,609,614,615,619,620,635,638,639,641,642,656,661,665,667,669,678,679,680,681,684,689,690,697,698,699,709,710,711,713 +0398_00047 10,11,12,15,16,19,20,179,180,186,187,214,219,220,256,258,284,285,286,287,300,302,333,334,341,345,346,352,353,356,357,366,371,372,377,378,385,391,393,394,396,402,417,419,421,424,431,432,435,438,440,442,443,444,447,450,452,454,455,456,465,471,491,496,503,515,517,521,525,537,539,546,547,550,553,556,557,559,565,570,571,577,579,583,585,586,593,596,600,601,604,608,609,612,614,619,629,634,635,641,644,646,657,658,661,665,666,669,678,679,680,684,689,697,698,709,710,711,729,738,759,792,801,822 +0398_00048 10,11,12,13,15,19,20,179,180,186,187,256,258,284,285,286,287,300,333,334,336,338,342,345,346,352,353,356,357,366,371,372,375,381,385,391,393,394,406,417,421,431,435,441,442,444,447,453,471,491,517,521,525,529,536,541,549,553,557,565,571,574,575,579,583,585,593,595,596,600,604,605,609,614,615,619,620,635,638,639,641,642,644,656,661,665,667,669,678,679,680,681,684,689,690,697,698,699,709,710,711,713 +0398_00049 10,11,12,13,15,19,179,180,186,187,256,258,284,285,286,287,333,334,335,339,341,342,345,346,352,353,356,357,366,371,372,375,385,391,392,417,421,431,433,435,442,444,447,471,491,517,521,525,536,541,553,557,565,571,579,580,583,585,593,596,598,600,604,609,614,619,635,641,661,665,669,678,679,680,684,685,686,689,693,697,698,705,709,710,711,712,713 +0398_00050 10,11,12,13,15,16,19,179,180,181,182,186,187,193,256,257,258,260,284,285,286,287,333,334,341,345,352,353,356,357,358,359,360,371,372,375,376,377,378,380,382,385,386,387,388,390,391,392,397,398,404,417,419,421,431,432,435,438,439,440,442,443,444,447,450,451,452,454,465,471,473,483,485,488,491,494,496,503,505,507,517,520,521,524,525,531,536,539,540,546,547,550,553,554,556,557,561,565,571,573,577,578,579,580,581,583,585,586,593,594,596,597,598,600,601,602,604,608,609,614,619,622,624,625,629,634,635,637,641,646,648,655,657,658,661,665,666,669,672,673,674,675,678,679,680,684,685,689,693,705,709,710,711,759,822 diff --git a/processed_data/0398/0398_fingerprints_pubchem_isomeric_success.tsv b/processed_data/0398/0398_fingerprints_pubchem_isomeric_success.tsv new file mode 100644 index 000000000..08206ac25 --- /dev/null +++ b/processed_data/0398/0398_fingerprints_pubchem_isomeric_success.tsv @@ -0,0 +1,51 @@ +id bits.on +0398_00001 10,11,12,15,19,20,144,146,147,179,184,185,284,285,286,287,309,333,334,339,341,345,346,352,353,366,375,381,391,392,407,417,421,431,435,441,442,444,447,453,465,491,525,536,541,554,557,574,580,581,583,593,600,614,618,620,638,639,641,657,661,668,672,673,679,680,681,684,685,689,690,693,697,699,705 +0398_00002 10,11,12,15,16,144,146,147,179,181,182,256,257,284,285,286,333,334,339,341,345,346,352,356,357,359,366,371,372,373,374,375,377,385,388,391,392,397,404,417,419,431,435,436,442,443,446,447,448,450,454,465,471,473,483,491,492,496,503,507,517,521,522,524,525,531,539,540,541,546,547,550,553,556,557,565,571,577,578,579,583,585,586,593,594,596,600,601,604,608,609,614,619,629,634,635,641,657,658,661,665,666,669,678,679,680,684,689,697,709,710,711 +0398_00003 10,11,12,13,15,19,20,144,150,179,180,181,182,183,186,190,193,200,256,284,285,286,287,309,333,334,335,336,339,340,341,342,345,346,347,352,353,356,357,366,367,371,372,375,382,383,385,391,392,406,407,417,431,435,442,447,471,477,491,499,517,521,525,541,542,543,545,549,553,557,565,566,568,571,572,574,575,579,583,585,590,591,593,595,596,600,604,605,607,608,609,614,615,618,619,620,621,627,631,632,633,635,638,641,642,652,656,657,661,663,664,665,667,668,669,678,679,680,681,683,684,689,690,691,692,697,698,699,700,702,703,704,709,710,711,712,713,715,736,756,757,762,777,778,780,798,799,801,819,820,822,825 +0398_00004 10,11,12,13,15,19,20,144,150,179,180,181,182,183,186,190,193,200,256,284,285,286,287,300,309,333,334,335,336,339,340,341,342,345,346,347,352,353,356,357,366,367,371,372,382,383,385,391,393,394,406,407,417,431,435,442,447,471,477,491,499,517,521,525,529,541,542,543,545,549,553,557,565,566,568,571,572,574,575,579,583,585,590,591,593,595,596,600,604,605,607,608,609,614,615,618,619,620,621,627,631,632,633,635,638,641,642,644,652,656,657,661,663,664,665,667,668,669,678,679,680,681,683,684,689,690,691,692,697,698,699,700,702,703,704,709,710,711,712,713,715,736,756,757,762,777,778,780,798,799,801,819,820,822,825 +0398_00005 10,11,12,15,19,20,144,146,147,179,184,185,284,285,286,287,333,334,339,341,345,346,352,353,366,367,375,381,391,392,406,417,421,431,435,441,442,444,447,453,465,491,525,536,541,554,557,574,580,581,583,593,595,600,614,620,638,639,641,657,661,667,672,673,679,680,681,684,685,689,690,693,697,699,705 +0398_00006 10,11,12,13,15,19,20,21,144,150,179,180,181,182,183,186,187,193,200,256,284,285,286,287,309,333,334,335,338,339,340,341,342,345,346,347,352,353,356,357,366,367,371,372,375,382,383,385,391,392,406,407,417,421,431,433,435,442,444,447,463,471,477,491,499,517,521,525,536,538,541,542,543,545,549,553,557,565,566,567,568,571,574,575,579,580,583,585,590,591,593,595,596,600,604,605,606,607,608,609,614,615,618,619,620,621,627,631,632,633,635,638,640,641,642,652,656,657,660,661,663,664,665,667,668,669,678,679,680,681,682,683,684,685,687,689,690,691,692,693,694,696,697,698,699,700,701,702,703,704,705,706,708,709,710,711,712,713,715,736,756,757,762,777,778,780,798,799,801,804,819,820,822,825,827 +0398_00007 10,11,12,15,16,19,144,146,147,179,181,182,256,257,284,285,286,287,333,334,339,341,345,346,352,353,356,357,359,366,371,372,373,374,375,377,385,388,391,392,397,404,417,419,421,431,435,436,440,442,443,444,446,447,448,450,452,454,465,471,473,483,491,492,496,503,507,517,521,522,524,525,531,536,539,540,541,546,547,550,553,556,557,565,571,577,578,579,580,583,585,586,593,594,596,600,601,604,608,609,614,619,629,634,635,641,646,647,657,658,661,665,666,669,678,679,680,684,685,686,689,693,697,705,709,710,711 +0398_00008 10,11,12,15,16,179,180,181,182,186,256,284,285,286,300,333,334,345,346,352,356,357,366,371,372,385,391,392,393,394,417,431,435,442,447,465,471,491,517,521,525,529,541,550,553,557,565,570,571,579,583,585,593,596,600,604,608,609,612,614,619,629,634,635,641,644,657,661,665,669,678,679,680,684,689,709,710,711 +0398_00009 10,11,12,13,15,19,20,144,150,179,180,181,182,183,186,187,193,200,256,284,285,286,287,309,333,334,335,336,339,340,341,342,345,346,347,352,353,356,357,366,367,371,372,375,382,383,385,391,392,406,407,417,431,435,442,447,471,477,491,499,517,521,525,541,542,543,545,549,553,557,565,566,568,571,572,574,575,579,583,585,590,593,595,596,600,604,605,607,608,609,614,615,618,619,620,621,627,631,633,635,638,641,642,652,656,657,661,663,664,665,667,669,678,679,680,681,683,684,689,690,691,692,697,698,699,700,701,702,703,704,709,710,711,712,713,715,736,756,757,762,777,778,780,798,799,801,819,820,822,825 +0398_00010 10,11,12,13,15,19,20,144,150,179,180,181,182,183,186,190,193,200,256,284,285,286,287,309,333,334,335,336,339,340,341,342,345,346,347,352,353,356,357,366,367,371,372,375,382,383,385,391,392,406,407,417,431,435,442,447,471,477,491,499,517,521,525,541,542,543,545,549,553,557,565,566,568,571,572,574,575,579,583,585,590,593,595,596,600,604,605,607,608,609,614,615,618,619,620,621,627,631,633,635,638,641,642,652,656,657,661,663,664,665,667,668,669,678,679,680,681,683,684,689,690,691,692,697,698,699,700,701,702,703,704,709,710,711,712,713,715,736,756,757,762,777,778,780,798,799,801,819,820,822,825 +0398_00011 10,11,12,13,15,19,20,144,150,179,180,181,182,183,186,190,193,200,256,284,285,286,287,300,309,333,334,335,336,339,340,341,342,345,346,347,352,353,356,357,366,367,371,372,375,382,383,385,391,393,394,406,407,417,431,435,442,447,471,477,491,499,517,521,525,529,541,542,543,545,549,553,557,565,566,568,571,572,574,575,579,583,585,590,593,595,596,600,604,605,607,608,609,614,615,618,619,620,621,627,631,633,635,638,641,642,644,652,656,657,661,663,664,665,667,668,669,678,679,680,681,683,684,689,690,691,692,697,698,699,700,701,702,703,704,709,710,711,712,713,715,736,756,757,762,777,778,780,798,799,801,819,820,822,825 +0398_00012 10,11,12,15,19,179,180,256,284,285,286,287,300,309,333,334,339,340,341,342,345,346,347,352,353,356,357,366,367,371,372,375,385,394,407,417,431,435,442,447,471,491,517,521,525,529,549,553,557,565,567,571,572,574,575,579,583,585,593,596,600,604,608,609,618,619,620,635,638,641,642,644,656,661,665,668,669,678,679,680,681,684,689,690,697,699,709,710,711 +0398_00013 10,11,12,13,15,19,20,21,144,150,179,180,181,182,183,186,187,193,200,256,284,285,286,287,309,333,334,335,338,339,340,341,342,345,346,347,352,353,356,357,366,367,371,372,375,382,383,385,391,392,406,407,417,421,431,433,435,442,444,447,463,471,477,491,499,517,521,525,536,538,541,542,543,545,549,553,557,565,566,567,568,571,574,575,579,580,583,585,590,593,595,596,600,604,605,606,607,608,609,614,615,618,619,620,621,627,631,633,635,638,640,641,642,652,656,657,660,661,663,665,667,669,678,679,680,681,682,683,684,685,687,689,690,691,692,693,694,696,697,698,699,700,701,702,703,704,705,706,708,709,710,711,712,713,715,736,756,757,762,777,778,780,798,799,801,804,819,820,822,825,827 +0398_00014 10,11,12,15,19,179,180,256,284,285,286,287,300,333,334,339,341,342,345,346,352,353,356,357,366,371,372,375,385,391,393,394,417,421,431,433,435,442,444,447,471,491,494,517,521,525,529,536,537,541,553,554,557,565,571,579,580,583,585,593,596,598,600,603,604,608,609,614,619,624,635,641,644,661,665,669,672,673,678,679,680,684,685,689,693,697,705,709,710,711 +0398_00015 10,11,12,15,19,179,180,256,284,285,286,287,300,309,333,334,339,340,341,342,345,346,347,352,353,356,357,366,367,371,372,375,385,391,393,394,407,417,431,435,442,447,471,491,517,521,525,529,541,549,553,557,565,567,571,572,574,575,579,583,585,593,596,600,604,608,609,614,618,619,620,635,638,641,642,644,656,660,661,665,668,669,678,679,680,681,684,689,690,697,699,709,710,711 +0398_00016 10,11,12,15,19,179,180,256,284,285,286,287,300,309,333,334,339,340,341,342,345,346,347,352,353,356,357,366,367,371,372,375,385,391,393,394,407,417,431,435,442,447,471,491,517,521,525,529,541,549,553,557,565,567,571,572,574,575,579,583,585,593,596,600,604,608,609,614,618,619,620,635,638,641,642,644,656,660,661,665,668,669,678,679,680,681,684,689,690,697,699,709,710,711 +0398_00017 10,11,15,16,17,19,20,144,146,147,179,181,182,256,257,258,259,284,285,286,287,300,333,341,352,353,356,358,359,360,366,374,375,376,377,378,379,380,382,385,387,388,389,390,391,392,393,394,397,398,400,401,404,417,419,421,432,438,439,440,442,443,444,448,450,451,452,454,465,473,483,485,486,488,489,492,494,495,496,500,505,507,520,522,524,528,531,536,537,539,541,546,548,550,554,556,561,570,573,581,586,594,597,602,603,612,614,622,625,629,637,646,647,648,651,655,658,674,675 +0398_00018 10,11,12,15,16,19,179,180,186,187,214,219,220,256,258,284,285,286,287,300,333,334,341,345,346,352,353,356,357,366,371,372,377,378,385,391,393,394,417,419,421,431,432,435,438,440,442,443,444,447,450,452,454,465,471,491,496,503,517,521,525,537,539,546,547,550,553,556,557,565,570,571,577,579,583,585,586,593,596,600,601,604,608,609,612,614,619,629,634,635,641,644,646,657,658,661,665,666,669,678,679,680,684,689,697,698,709,710,711,729,738,759,792,801,822 +0398_00019 10,11,12,13,15,19,20,21,144,150,179,180,181,182,183,186,190,193,200,256,284,285,286,287,309,333,334,335,336,339,340,341,342,345,346,347,352,353,356,357,366,367,371,372,375,381,382,383,385,391,392,406,407,417,421,431,435,441,442,444,447,453,471,477,491,499,517,521,525,541,542,543,545,549,553,557,565,566,568,571,574,575,579,583,585,590,591,593,595,596,600,604,605,607,608,609,614,615,618,619,620,621,627,631,632,633,635,638,641,642,652,656,657,661,663,664,665,667,668,669,678,679,680,681,683,684,689,690,691,692,697,698,699,700,701,702,703,704,709,710,711,712,713,715,736,756,757,762,777,778,780,798,799,801,819,820,822,825 +0398_00020 10,11,12,15,19,20,179,180,256,284,285,286,287,300,333,334,342,345,346,352,353,356,357,366,367,371,372,375,382,383,385,394,406,417,431,435,442,447,471,477,491,499,521,525,529,542,543,545,549,553,557,565,566,568,571,574,575,576,579,583,585,590,593,595,596,600,604,605,607,608,609,619,620,627,631,635,638,640,641,642,644,652,654,656,661,663,665,667,669,678,679,680,681,684,689,690,691,692,697,699,700,701,702,709,710,711,715,736,741,762,778,799,804,825 +0398_00021 10,11,12,15,179,180,256,284,285,286,300,333,334,339,341,345,346,352,356,357,366,371,372,375,385,394,417,431,435,442,447,471,491,517,521,525,529,553,557,565,571,579,583,585,593,596,600,604,608,609,619,635,641,644,661,665,669,678,679,680,684,689,697,709,710,711 +0398_00022 10,11,12,15,179,180,256,284,285,286,300,333,334,339,341,345,346,352,356,357,366,371,372,375,385,391,393,394,417,431,435,442,447,471,491,517,521,525,529,541,553,557,565,571,579,583,585,593,596,600,604,608,609,614,619,635,641,644,661,665,669,678,679,680,684,689,697,709,710,711 +0398_00023 10,11,12,15,19,20,144,150,179,180,256,284,285,286,287,300,333,334,339,341,342,345,346,352,353,356,357,366,367,368,371,372,375,381,382,383,385,394,406,417,431,435,442,447,471,477,491,499,517,521,525,529,542,543,545,549,553,557,564,565,566,568,571,574,575,579,583,585,590,593,595,596,600,604,605,607,608,609,611,619,620,627,631,635,638,641,642,644,652,656,661,662,663,665,667,669,678,679,680,681,684,689,690,692,697,699,700,704,709,710,711,715,736,762,778,799,825 +0398_00024 10,11,12,15,19,20,144,150,179,180,256,284,285,286,287,300,333,334,339,341,342,345,346,352,353,356,357,366,367,368,371,372,375,381,382,383,385,391,393,394,406,417,431,435,442,447,471,477,491,499,517,521,525,529,541,542,543,545,549,553,557,564,565,566,568,571,574,575,579,583,585,590,593,595,596,600,604,605,607,608,609,611,614,619,620,627,631,635,638,641,642,644,652,656,661,662,663,665,667,669,678,679,680,681,684,689,690,692,697,699,700,703,704,709,710,711,715,736,762,778,799,825 +0398_00025 10,11,12,15,16,17,19,20,144,146,147,179,181,182,256,257,258,259,284,285,286,287,333,341,352,353,356,358,359,360,366,374,375,376,377,378,379,380,382,385,387,388,389,390,391,392,397,398,404,417,419,421,432,438,439,440,442,443,444,448,450,451,452,454,465,473,483,485,486,488,492,494,495,496,500,505,507,520,522,524,531,536,537,539,541,546,548,550,554,556,561,570,573,581,586,594,597,602,603,612,614,622,625,629,637,646,647,648,651,655,658,674,675 +0398_00026 10,11,12,15,19,20,144,150,179,180,256,284,285,286,287,300,333,334,339,341,342,345,346,352,353,356,357,366,367,368,371,372,375,381,382,383,385,391,393,394,406,417,431,435,442,447,471,477,491,499,517,521,525,529,541,542,543,545,549,553,557,564,565,566,568,571,574,575,579,583,585,590,593,595,596,600,604,605,607,608,609,611,614,619,620,627,631,635,638,641,642,644,652,656,657,661,662,663,665,667,669,678,679,680,681,684,689,690,692,697,699,700,703,704,709,710,711,715,736,762,778,799,825 +0398_00027 10,11,12,15,19,20,144,150,179,180,256,284,285,286,287,300,333,334,339,341,342,345,346,352,353,356,357,366,367,368,371,372,375,381,382,383,385,391,393,394,406,417,431,435,442,447,471,477,491,499,517,521,525,529,541,542,543,545,549,553,557,564,565,566,568,571,574,575,579,583,585,590,593,595,596,600,604,605,607,608,609,611,614,619,620,627,631,635,638,641,642,644,652,656,661,662,663,665,667,669,678,679,680,681,684,689,690,692,697,699,700,703,704,709,710,711,715,736,762,778,799,825 +0398_00028 10,11,12,15,19,20,144,150,179,180,256,284,285,286,287,300,333,334,339,341,342,345,346,352,353,356,357,366,367,368,371,372,375,381,382,383,385,394,406,417,431,435,442,447,471,477,491,499,517,521,525,529,542,543,545,549,553,557,564,565,566,568,571,574,575,579,583,585,590,593,595,596,600,604,605,607,608,609,611,619,620,627,631,635,638,641,642,644,652,656,661,662,663,665,667,669,678,679,680,681,684,689,690,692,697,699,700,704,709,710,711,715,736,762,778,799,825 +0398_00029 10,11,12,13,15,19,20,21,144,146,147,179,180,181,182,186,256,284,285,286,287,309,333,334,336,339,340,341,342,345,346,347,352,353,356,357,366,367,371,372,375,381,385,391,392,406,407,417,421,431,435,441,442,444,447,453,471,491,494,517,521,525,536,541,549,553,554,557,565,571,574,575,579,580,581,582,583,585,593,595,596,598,600,604,605,609,614,615,618,619,620,624,635,638,639,640,641,642,643,656,657,661,665,667,669,672,673,678,679,680,681,684,685,689,690,692,693,696,697,698,699,703,704,705,708,709,710,711 +0398_00030 10,11,12,15,16,19,179,180,181,182,186,256,284,285,286,287,300,333,339,341,345,346,352,353,356,366,371,372,375,377,378,385,391,392,393,394,417,421,435,438,440,442,444,447,450,452,465,471,491,496,503,517,521,525,529,536,541,546,547,550,553,557,565,571,579,583,585,586,593,594,596,600,601,604,608,609,614,619,629,634,635,641,644,646,647,657,658,661,665,666,669,678,679,680,684 +0398_00031 10,11,12,13,15,19,20,179,180,186,187,256,284,285,286,287,309,333,334,336,338,342,345,346,352,353,356,357,366,367,371,372,375,382,383,385,391,392,406,407,417,431,435,442,447,471,477,491,499,517,521,525,541,542,543,549,553,557,565,566,571,574,575,579,583,585,590,593,595,596,600,604,605,607,609,614,618,619,620,627,635,638,639,641,642,652,656,661,665,667,668,669,678,679,680,681,682,684,689,690,697,698,699,700,709,710,711,713,736,799,819,820 +0398_00032 10,11,12,13,15,19,20,21,144,150,179,180,181,182,183,186,190,193,200,256,284,285,286,287,333,334,335,336,339,340,341,342,345,346,347,352,353,356,357,366,367,371,372,375,381,382,383,385,391,392,406,417,421,431,435,441,442,444,447,453,471,477,491,499,517,521,525,541,542,543,545,549,553,557,565,566,568,571,574,575,579,583,585,590,593,595,596,600,604,605,607,608,609,614,615,619,620,621,623,627,631,633,635,638,641,642,652,656,657,661,663,665,667,669,678,679,680,681,683,684,689,690,691,692,697,698,699,700,701,702,703,704,709,710,711,712,713,715,736,756,757,762,777,778,780,798,799,801,819,820,822,825 +0398_00033 10,11,12,13,15,19,20,21,144,146,147,179,180,181,182,186,256,284,285,286,287,333,334,336,339,340,341,342,345,346,347,352,353,356,357,366,367,371,372,375,381,385,391,392,406,417,421,431,435,441,442,444,447,453,471,491,494,517,521,525,536,541,549,553,554,557,565,571,574,575,579,580,581,582,583,585,593,595,596,598,600,604,605,609,614,615,619,620,624,635,638,639,640,641,642,643,656,657,661,665,667,669,672,673,678,679,680,681,684,685,689,690,692,693,696,697,698,699,703,704,705,708,709,710,711 +0398_00034 10,11,12,15,19,20,179,180,186,187,256,284,285,286,287,300,309,333,334,336,338,342,345,346,352,353,356,357,366,367,371,372,375,382,383,385,391,393,394,406,407,417,431,435,442,447,471,477,491,499,517,521,525,529,541,542,543,549,553,557,565,566,571,574,575,579,583,585,590,593,595,596,600,604,605,607,609,614,618,619,620,627,635,638,639,641,642,644,652,656,661,665,667,668,669,678,679,680,681,682,684,689,690,697,698,699,700,709,710,711,713,736,799,819,820 +0398_00035 10,11,12,13,15,19,20,21,144,146,147,179,180,181,182,186,256,284,285,286,287,300,333,334,336,339,340,341,342,345,346,347,352,353,356,357,366,367,371,372,375,381,385,391,393,394,406,417,421,431,435,441,442,444,447,453,471,491,494,517,521,525,529,536,541,549,553,554,557,565,571,574,575,579,580,581,582,583,585,593,595,596,598,600,604,605,609,614,615,619,620,624,635,638,639,640,641,642,643,644,656,657,661,665,667,669,672,673,678,679,680,681,684,685,689,690,692,693,696,697,698,699,703,704,705,708,709,710,711 +0398_00036 10,11,12,13,15,16,19,144,146,147,179,180,183,184,185,186,193,256,257,258,284,285,286,287,300,333,334,336,339,341,345,346,352,353,356,357,358,359,366,371,372,373,374,375,377,378,385,386,387,388,391,392,393,394,397,400,401,404,417,419,421,431,432,435,436,438,440,442,443,444,446,447,448,450,452,454,465,471,473,483,491,492,496,503,507,517,521,522,524,525,528,529,531,536,539,540,541,546,547,550,553,556,557,565,571,577,578,579,581,583,585,586,593,594,596,600,601,604,608,609,614,619,629,634,635,641,644,646,647,657,658,661,665,666,669,678,679,680,684,689,697,698,709,710,711,713,738,756,759,780,798,801,819,822 +0398_00037 10,11,12,13,15,19,20,21,144,146,147,179,180,181,182,186,256,284,285,286,287,333,334,336,339,340,341,342,345,346,347,352,353,356,357,366,367,371,372,375,381,385,391,392,406,417,421,431,435,441,442,444,447,453,471,491,494,517,521,525,536,541,549,553,554,557,565,571,574,575,579,580,581,582,583,585,593,595,596,598,600,604,605,609,614,615,619,620,624,635,638,639,640,641,642,643,656,657,661,665,667,669,672,673,678,679,680,681,684,685,689,690,692,693,696,697,698,699,703,704,705,708,709,710,711 +0398_00038 10,11,12,13,15,179,180,181,182,186,187,193,256,284,285,286,333,334,337,341,345,346,352,356,357,366,371,372,385,391,392,417,431,435,442,447,465,471,491,517,521,525,541,550,553,557,565,571,579,583,585,593,596,600,604,608,609,614,619,629,634,635,641,657,661,665,669,678,679,680,684,689,697,698,709,710,711,713 +0398_00039 10,11,12,13,15,19,20,21,144,150,179,180,181,182,183,186,187,193,194,200,207,256,284,285,286,287,300,309,333,334,335,336,338,339,340,341,342,345,346,347,352,353,356,357,366,367,371,372,375,382,383,385,391,393,394,406,407,417,431,435,442,447,471,477,491,499,517,521,525,529,541,542,543,545,549,553,557,565,566,568,571,574,575,579,583,585,590,591,593,595,596,600,604,605,607,608,609,614,615,618,619,620,621,627,631,632,633,635,638,640,641,642,644,652,656,657,661,663,664,665,667,668,669,678,679,680,681,682,683,684,689,690,691,692,697,698,699,700,701,702,703,704,709,710,711,712,713,715,736,756,757,762,777,778,780,798,799,801,819,820,822,825 +0398_00040 10,11,12,13,15,16,19,179,180,181,182,186,187,193,256,258,284,285,286,287,333,334,339,341,345,346,352,353,356,357,366,371,372,375,377,378,385,391,392,417,421,431,435,438,440,442,444,447,450,452,465,471,491,496,503,517,521,525,536,541,546,547,550,553,557,565,571,579,583,585,586,593,594,596,600,601,604,608,609,614,619,629,634,635,641,646,647,657,658,661,665,666,669,678,679,680,684,689,697,709,710,711 +0398_00041 10,11,12,13,15,19,20,179,180,186,187,256,284,285,286,287,309,333,334,336,338,342,345,346,352,353,356,357,366,367,371,372,375,382,383,385,391,392,406,407,417,431,435,442,447,471,477,491,499,517,521,525,541,542,543,549,553,557,565,566,571,574,575,579,583,585,590,593,595,596,600,604,605,607,608,609,614,618,619,620,627,635,638,639,641,642,652,656,661,665,667,669,678,679,680,681,684,689,690,697,698,699,700,709,710,711,713,715,778 +0398_00042 10,11,12,19,20,31,34,35,179,180,186,187,256,258,284,285,287,294,315,333,345,347,353,354,356,367,371,372,375,384,385,408,412,417,426,435,442,447,457,471,491,517,521,525,532,533,553,557,565,571,579,583,585,596,600,604,609,619,635,641,661,665,669,678,679,680 +0398_00043 10,11,12,13,15,19,20,21,116,117,144,150,179,180,181,182,183,186,187,193,194,200,207,256,284,285,286,287,309,333,334,335,336,338,339,340,341,342,345,346,347,352,353,356,357,366,367,371,372,375,382,383,385,391,392,406,407,417,431,435,442,447,471,477,491,499,517,521,525,541,542,543,545,549,553,557,565,566,568,571,574,575,579,583,585,590,591,593,595,596,600,604,605,607,608,609,614,615,618,619,620,621,627,631,632,633,635,638,640,641,642,652,656,657,661,663,664,665,667,668,669,678,679,680,681,682,683,684,689,690,691,692,697,698,699,700,701,702,703,704,709,710,711,712,713,715,736,756,757,762,777,778,780,798,799,801,819,820,822,825 +0398_00044 10,11,12,13,15,16,17,19,20,21,34,144,146,147,179,180,181,182,186,188,189,193,256,257,258,259,260,284,285,286,287,294,300,301,306,333,334,341,342,345,346,347,352,353,354,356,357,358,359,360,366,367,371,372,375,376,377,378,380,382,383,384,385,387,388,390,391,392,393,394,397,400,401,404,406,415,417,419,421,423,431,432,435,438,439,440,442,443,444,447,450,451,452,454,458,460,465,466,468,471,473,477,478,483,484,485,486,488,489,491,494,495,496,497,499,500,505,507,516,517,520,521,522,524,525,528,531,532,533,536,537,539,540,541,542,543,546,548,549,550,553,554,556,557,561,565,566,570,571,573,574,575,577,579,580,581,583,585,586,590,593,594,595,596,597,598,600,601,602,603,604,605,607,608,609,612,614,615,617,619,620,621,622,624,625,627,629,633,634,635,637,638,639,641,642,645,646,648,652,655,656,657,658,661,665,666,667,669,672,674,675,678,679,680,681,684,685,686,689,690,693,699,705,709,710,711,721,737,757,784,800,820 +0398_00045 10,11,12,13,15,34,179,180,186,187,214,220,256,258,284,285,286,294,333,334,345,346,350,352,354,356,357,366,369,371,372,375,384,385,391,392,413,417,431,435,442,447,471,491,501,508,517,521,525,532,533,541,553,557,565,571,579,583,585,587,596,600,604,609,614,619,635,641,659,661,665,669,678,679,680,689,697,698,709,710,711,713,756,758,819,821 +0398_00046 10,11,12,13,15,19,20,179,180,186,187,256,258,284,285,286,287,333,334,336,338,342,345,346,352,353,356,357,366,371,372,375,381,385,391,392,406,417,421,431,435,441,442,444,447,453,471,491,517,521,525,536,541,549,553,557,565,571,574,575,579,583,585,593,595,596,600,604,605,609,614,615,619,620,635,638,639,641,642,656,661,665,667,669,678,679,680,681,684,689,690,697,698,699,709,710,711,713 +0398_00047 10,11,12,15,16,19,20,179,180,186,187,214,219,220,256,258,284,285,286,287,300,302,333,334,341,345,346,352,353,356,357,366,371,372,377,378,385,391,393,394,396,402,417,419,421,424,431,432,435,438,440,442,443,444,447,450,452,454,455,456,465,471,491,496,503,515,517,521,525,537,539,546,547,550,553,556,557,559,565,570,571,577,579,583,585,586,593,596,600,601,604,608,609,612,614,619,629,634,635,641,644,646,657,658,661,665,666,669,678,679,680,684,689,697,698,709,710,711,729,738,759,792,801,822 +0398_00048 10,11,12,13,15,19,20,179,180,186,187,256,258,284,285,286,287,300,333,334,336,338,342,345,346,352,353,356,357,366,371,372,375,381,385,391,393,394,406,417,421,431,435,441,442,444,447,453,471,491,517,521,525,529,536,541,549,553,557,565,571,574,575,579,583,585,593,595,596,600,604,605,609,614,615,619,620,635,638,639,641,642,644,656,661,665,667,669,678,679,680,681,684,689,690,697,698,699,709,710,711,713 +0398_00049 10,11,12,13,15,19,179,180,186,187,256,258,284,285,286,287,333,334,335,339,341,342,345,346,352,353,356,357,366,371,372,375,385,391,392,417,421,431,433,435,442,444,447,471,491,517,521,525,536,541,553,557,565,571,579,580,583,585,593,596,598,600,604,609,614,619,635,641,661,665,669,678,679,680,684,685,686,689,693,697,698,705,709,710,711,712,713 +0398_00050 10,11,12,13,15,16,19,179,180,181,182,186,187,193,256,257,258,260,284,285,286,287,333,334,341,345,352,353,356,357,358,359,360,371,372,375,376,377,378,380,382,385,386,387,388,390,391,392,397,398,404,417,419,421,431,432,435,438,439,440,442,443,444,447,450,451,452,454,465,471,473,483,485,488,491,494,496,503,505,507,517,520,521,524,525,531,536,539,540,546,547,550,553,554,556,557,561,565,571,573,577,578,579,580,581,583,585,586,593,594,596,597,598,600,601,602,604,608,609,614,619,622,624,625,629,634,635,637,641,646,648,655,657,658,661,665,666,669,672,673,674,675,678,679,680,684,685,689,693,705,709,710,711,759,822 diff --git a/processed_data/0398/0398_gradient.tsv b/processed_data/0398/0398_gradient.tsv new file mode 100644 index 000000000..fe1a2a1cf --- /dev/null +++ b/processed_data/0398/0398_gradient.tsv @@ -0,0 +1,5 @@ +t [min] flow rate [ml/min] A [%] B [%] +0 0.04 100 0 +17 0.04 41.3 58.7 +17.2 0.04 0 100 +20.2 0.04 0 100 diff --git a/processed_data/0398/0398_info.tsv b/processed_data/0398/0398_info.tsv new file mode 100644 index 000000000..c5eee1da6 --- /dev/null +++ b/processed_data/0398/0398_info.tsv @@ -0,0 +1,2 @@ +id url source comment authors name missing information mail +0398 10.1016/j.chroma.2011.01.060 Submitted by Fangyuan Sun David R. Baker a, Barbara Kasprzyk-Hordern ROASMI_19 diff --git a/processed_data/0398/0398_metadata.tsv b/processed_data/0398/0398_metadata.tsv new file mode 100644 index 000000000..93b14c403 --- /dev/null +++ b/processed_data/0398/0398_metadata.tsv @@ -0,0 +1,2 @@ +id column.name column.usp.code column.length column.id column.particle.size column.temperature column.flowrate column.t0 eluent.A.h2o eluent.A.meoh eluent.A.acn eluent.A.iproh eluent.A.acetone eluent.A.hex eluent.A.chcl3 eluent.A.ch2cl2 eluent.A.hept eluent.A.formic eluent.A.formic.unit eluent.A.acetic eluent.A.acetic.unit eluent.A.trifluoroacetic eluent.A.trifluoroacetic.unit eluent.A.phosphor eluent.A.phosphor.unit eluent.A.nh4ac eluent.A.nh4ac.unit eluent.A.nh4form eluent.A.nh4form.unit eluent.A.nh4carb eluent.A.nh4carb.unit eluent.A.nh4bicarb eluent.A.nh4bicarb.unit eluent.A.nh4f eluent.A.nh4f.unit eluent.A.nh4oh eluent.A.nh4oh.unit eluent.A.trieth eluent.A.trieth.unit eluent.A.triprop eluent.A.triprop.unit eluent.A.tribut eluent.A.tribut.unit eluent.A.nndimethylhex eluent.A.nndimethylhex.unit eluent.A.medronic eluent.A.medronic.unit eluent.A.pH eluent.B.h2o eluent.B.meoh eluent.B.acn eluent.B.iproh eluent.B.acetone eluent.B.hex eluent.B.chcl3 eluent.B.ch2cl2 eluent.B.hept eluent.B.formic eluent.B.formic.unit eluent.B.acetic eluent.B.acetic.unit eluent.B.trifluoroacetic eluent.B.trifluoroacetic.unit eluent.B.phosphor eluent.B.phosphor.unit eluent.B.nh4ac eluent.B.nh4ac.unit eluent.B.nh4form eluent.B.nh4form.unit eluent.B.nh4carb eluent.B.nh4carb.unit eluent.B.nh4bicarb eluent.B.nh4bicarb.unit eluent.B.nh4f eluent.B.nh4f.unit eluent.B.nh4oh eluent.B.nh4oh.unit eluent.B.trieth eluent.B.trieth.unit eluent.B.triprop eluent.B.triprop.unit eluent.B.tribut eluent.B.tribut.unit eluent.B.nndimethylhex eluent.B.nndimethylhex.unit eluent.B.medronic eluent.B.medronic.unit eluent.B.pH eluent.C.h2o eluent.C.meoh eluent.C.acn eluent.C.iproh eluent.C.acetone eluent.C.hex eluent.C.chcl3 eluent.C.ch2cl2 eluent.C.hept eluent.C.formic eluent.C.formic.unit eluent.C.acetic eluent.C.acetic.unit eluent.C.trifluoroacetic eluent.C.trifluoroacetic.unit eluent.C.phosphor eluent.C.phosphor.unit eluent.C.nh4ac eluent.C.nh4ac.unit eluent.C.nh4form eluent.C.nh4form.unit eluent.C.nh4carb eluent.C.nh4carb.unit eluent.C.nh4bicarb eluent.C.nh4bicarb.unit eluent.C.nh4f eluent.C.nh4f.unit eluent.C.nh4oh eluent.C.nh4oh.unit eluent.C.trieth eluent.C.trieth.unit eluent.C.triprop eluent.C.triprop.unit eluent.C.tribut eluent.C.tribut.unit eluent.C.nndimethylhex eluent.C.nndimethylhex.unit eluent.C.medronic eluent.C.medronic.unit eluent.C.pH eluent.D.h2o eluent.D.meoh eluent.D.acn eluent.D.iproh eluent.D.acetone eluent.D.hex eluent.D.chcl3 eluent.D.ch2cl2 eluent.D.hept eluent.D.formic eluent.D.formic.unit eluent.D.acetic eluent.D.acetic.unit eluent.D.trifluoroacetic eluent.D.trifluoroacetic.unit eluent.D.phosphor eluent.D.phosphor.unit eluent.D.nh4ac eluent.D.nh4ac.unit eluent.D.nh4form eluent.D.nh4form.unit eluent.D.nh4carb eluent.D.nh4carb.unit eluent.D.nh4bicarb eluent.D.nh4bicarb.unit eluent.D.nh4f eluent.D.nh4f.unit eluent.D.nh4oh eluent.D.nh4oh.unit eluent.D.trieth eluent.D.trieth.unit eluent.D.triprop eluent.D.triprop.unit eluent.D.tribut eluent.D.tribut.unit eluent.D.nndimethylhex eluent.D.nndimethylhex.unit eluent.D.medronic eluent.D.medronic.unit eluent.D.pH gradient.start.A gradient.start.B gradient.start.C gradient.start.D gradient.end.A gradient.end.B gradient.end.C gradient.end.D +0398 Waters XBridge BEH C18 L1 150 1 1.7 30 0.04 1.875 79.7 20 0 0 0 0 0 0 0 0 0.3 % 0 0 0 0 0 0 0 0 0 0 0 0 0 0 99.7 0 0 0 0 0 0 0 0 0.3 % 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 100 0 0 0 0 100 0 0 diff --git a/processed_data/0398/0398_report_canonical.pdf b/processed_data/0398/0398_report_canonical.pdf new file mode 100644 index 000000000..820419287 Binary files /dev/null and b/processed_data/0398/0398_report_canonical.pdf differ diff --git a/processed_data/0398/0398_report_isomeric.pdf b/processed_data/0398/0398_report_isomeric.pdf new file mode 100644 index 000000000..de55f708e Binary files /dev/null and b/processed_data/0398/0398_report_isomeric.pdf differ diff --git a/processed_data/0398/0398_rtdata_canonical_success.tsv b/processed_data/0398/0398_rtdata_canonical_success.tsv new file mode 100644 index 000000000..e42012f43 --- /dev/null +++ b/processed_data/0398/0398_rtdata_canonical_success.tsv @@ -0,0 +1,51 @@ +id name formula rt smiles.std inchi.std inchikey.std classyfire.kingdom classyfire.superclass classyfire.class classyfire.subclass classyfire.level5 classyfire.level6 comment +0398_00001 C9H13NO2 3 CN1C2CCC1C(=CC2)C(=O)O InChI=1S/C9H13NO2/c1-10-6-2-4-7(9(11)12)8(10)5-3-6/h4,6,8H,2-3,5H2,1H3,(H,11,12) HZGRVVUQEIBCMS-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Pyrrolidines (CHEMONTID:0000218) N-alkylpyrrolidines (CHEMONTID:0003449) NA (NA) NA (NA) +0398_00002 C10H14N2 3.3 CN1CCCC1C2=CN=CC=C2 InChI=1S/C10H14N2/c1-12-7-3-5-10(12)9-4-2-6-11-8-9/h2,4,6,8,10H,3,5,7H2,1H3 SNICXCGAKADSCV-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Pyridines and derivatives (CHEMONTID:0000089) Pyrrolidinylpyridines (CHEMONTID:0001975) NA (NA) NA (NA) +0398_00003 C17H19NO3 3.5 CN1CCC23C4C1CC5=C2C(=C(C=C5)O)OC3C(C=C4)O InChI=1S/C17H19NO3/c1-18-7-6-17-10-3-5-13(20)16(17)21-15-12(19)4-2-9(14(15)17)8-11(10)18/h2-5,10-11,13,16,19-20H,6-8H2,1H3 BQJCRHHNABKAKU-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Alkaloids and derivatives (CHEMONTID:0000279) Morphinans (CHEMONTID:0000058) NA (NA) NA (NA) NA (NA) +0398_00004 C16H17NO3 3.5 C1CNC2CC3=C4C15C2C=CC(C5OC4=C(C=C3)O)O InChI=1S/C16H17NO3/c18-11-3-1-8-7-10-9-2-4-12(19)15-16(9,5-6-17-10)13(8)14(11)20-15/h1-4,9-10,12,15,17-19H,5-7H2 ONBWJWYUHXVEJS-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Alkaloids and derivatives (CHEMONTID:0000279) Morphinans (CHEMONTID:0000058) NA (NA) NA (NA) NA (NA) +0398_00005 C10H15NO2 3.6 CN1C2CCC1C(=CC2)C(=O)OC InChI=1S/C10H15NO2/c1-11-7-3-5-8(10(12)13-2)9(11)6-4-7/h5,7,9H,3-4,6H2,1-2H3 MPSNEAHFGOEKBI-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Pyrrolidines (CHEMONTID:0000218) N-alkylpyrrolidines (CHEMONTID:0003449) NA (NA) NA (NA) +0398_00006 C17H19NO4 3.6 CN1CCC23C4C(=O)CCC2(C1CC5=C3C(=C(C=C5)O)O4)O InChI=1S/C17H19NO4/c1-18-7-6-16-13-9-2-3-10(19)14(13)22-15(16)11(20)4-5-17(16,21)12(18)8-9/h2-3,12,15,19,21H,4-8H2,1H3 UQCNKQCJZOAFTQ-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Phenanthrenes and derivatives (CHEMONTID:0000025) NA (NA) NA (NA) NA (NA) +0398_00007 C10H12N2O 3.6 CN1C(CCC1=O)C2=CN=CC=C2 InChI=1S/C10H12N2O/c1-12-9(4-5-10(12)13)8-3-2-6-11-7-8/h2-3,6-7,9H,4-5H2,1H3 UIKROCXWUNQSPJ-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Pyridines and derivatives (CHEMONTID:0000089) Pyrrolidinylpyridines (CHEMONTID:0001975) NA (NA) NA (NA) +0398_00008 C11H16N2 4.3 C1CN(CCN1)CC2=CC=CC=C2 InChI=1S/C11H16N2/c1-2-4-11(5-3-1)10-13-8-6-12-7-9-13/h1-5,12H,6-10H2 IQXXEPZFOOTTBA-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Phenylmethylamines (CHEMONTID:0000185) NA (NA) NA (NA) +0398_00009 C18H23NO3 4.6 CN1CCC23C4C1CC5=C2C(=C(C=C5)OC)OC3C(CC4)O InChI=1S/C18H23NO3/c1-19-8-7-18-11-4-5-13(20)17(18)22-16-14(21-2)6-3-10(15(16)18)9-12(11)19/h3,6,11-13,17,20H,4-5,7-9H2,1-2H3 RBOXVHNMENFORY-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Alkaloids and derivatives (CHEMONTID:0000279) Morphinans (CHEMONTID:0000058) NA (NA) NA (NA) NA (NA) +0398_00010 C18H21NO3 4.8 CN1CCC23C4C1CC5=C2C(=C(C=C5)OC)OC3C(C=C4)O InChI=1S/C18H21NO3/c1-19-8-7-18-11-4-5-13(20)17(18)22-16-14(21-2)6-3-10(15(16)18)9-12(11)19/h3-6,11-13,17,20H,7-9H2,1-2H3 OROGSEYTTFOCAN-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Alkaloids and derivatives (CHEMONTID:0000279) Morphinans (CHEMONTID:0000058) NA (NA) NA (NA) NA (NA) +0398_00011 C17H19NO3 5.1 COC1=C2C3=C(CC4C5C3(CCN4)C(O2)C(C=C5)O)C=C1 InChI=1S/C17H19NO3/c1-20-13-5-2-9-8-11-10-3-4-12(19)16-17(10,6-7-18-11)14(9)15(13)21-16/h2-5,10-12,16,18-19H,6-8H2,1H3 HKOIXWVRNLGFOR-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Alkaloids and derivatives (CHEMONTID:0000279) Morphinans (CHEMONTID:0000058) NA (NA) NA (NA) NA (NA) +0398_00012 C9H13NO 5.2 CC(C(C1=CC=CC=C1)O)N InChI=1S/C9H13NO/c1-7(10)9(11)8-5-3-2-4-6-8/h2-7,9,11H,10H2,1H3 DLNKOYKMWOXYQA-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Phenylpropanes (CHEMONTID:0002811) NA (NA) NA (NA) +0398_00013 C18H21NO4 5.4 CN1CCC23C4C(=O)CCC2(C1CC5=C3C(=C(C=C5)OC)O4)O InChI=1S/C18H21NO4/c1-19-8-7-17-14-10-3-4-12(22-2)15(14)23-16(17)11(20)5-6-18(17,21)13(19)9-10/h3-4,13,16,21H,5-9H2,1-2H3 BRUQQQPBMZOVGD-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Phenanthrenes and derivatives (CHEMONTID:0000025) NA (NA) NA (NA) NA (NA) +0398_00014 C10H13NO 5.6 CC(C(=O)C1=CC=CC=C1)NC InChI=1S/C10H13NO/c1-8(11-2)10(12)9-6-4-3-5-7-9/h3-8,11H,1-2H3 LPLLVINFLBSFRP-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbonyl compounds (CHEMONTID:0001831) Ketones (CHEMONTID:0000118) Aryl ketones (CHEMONTID:0003670) +0398_00015 C10H15NO 5.9 CC(C(C1=CC=CC=C1)O)NC InChI=1S/C10H15NO/c1-8(11-2)10(12)9-6-4-3-5-7-9/h3-8,10-12H,1-2H3 KWGRBVOPPLSCSI-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Phenylpropanes (CHEMONTID:0002811) NA (NA) NA (NA) +0398_00016 C10H15NO 5.9 CC(C(C1=CC=CC=C1)O)NC InChI=1S/C10H15NO/c1-8(11-2)10(12)9-6-4-3-5-7-9/h3-8,10-12H,1-2H3 KWGRBVOPPLSCSI-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Phenylpropanes (CHEMONTID:0002811) NA (NA) NA (NA) +0398_00017 C7H8N4O2 6.1 CN1C=NC2=C1C(=O)N(C(=O)N2)C InChI=1S/C7H8N4O2/c1-10-3-8-5-4(10)6(12)11(2)7(13)9-5/h3H,1-2H3,(H,9,13) QUNWUDVFRNGTCO-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Imidazopyrimidines (CHEMONTID:0001797) Purines and purine derivatives (CHEMONTID:0000245) Xanthines (CHEMONTID:0000247) NA (NA) +0398_00018 C15H13N3O 6.2 C1C(=O)NC2=C(C=C(C=C2)N)C(=N1)C3=CC=CC=C3 InChI=1S/C15H13N3O/c16-11-6-7-13-12(8-11)15(17-9-14(19)18-13)10-4-2-1-3-5-10/h1-8H,9,16H2,(H,18,19) OYOUQHVDCKOOAL-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Benzodiazepines (CHEMONTID:0000295) 1,4-benzodiazepines (CHEMONTID:0004097) NA (NA) NA (NA) +0398_00019 C19H21NO4 6.4 CC(=O)OC1C=CC2C3CC4=C5C2(C1OC5=C(C=C4)O)CCN3C InChI=1S/C19H21NO4/c1-10(21)23-15-6-4-12-13-9-11-3-5-14(22)17-16(11)19(12,18(15)24-17)7-8-20(13)2/h3-6,12-13,15,18,22H,7-9H2,1-2H3 JJGYGPZNTOPXGV-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Alkaloids and derivatives (CHEMONTID:0000279) Morphinans (CHEMONTID:0000058) NA (NA) NA (NA) NA (NA) +0398_00020 C11H17NO3 7 COC1=CC(=CC(=C1OC)OC)CCN InChI=1S/C11H17NO3/c1-13-9-6-8(4-5-12)7-10(14-2)11(9)15-3/h6-7H,4-5,12H2,1-3H3 RHCSKNNOAZULRK-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Phenethylamines (CHEMONTID:0000186) NA (NA) NA (NA) +0398_00021 C9H13N 7.5 CC(CC1=CC=CC=C1)N InChI=1S/C9H13N/c1-8(10)7-9-5-3-2-4-6-9/h2-6,8H,7,10H2,1H3 KWTSXDURSIMDCE-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Phenethylamines (CHEMONTID:0000186) Amphetamines and derivatives (CHEMONTID:0000188) NA (NA) +0398_00022 C10H15N 7.9 CC(CC1=CC=CC=C1)NC InChI=1S/C10H15N/c1-9(11-2)8-10-6-4-3-5-7-10/h3-7,9,11H,8H2,1-2H3 MYWUZJCMWCOHBA-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Phenethylamines (CHEMONTID:0000186) Amphetamines and derivatives (CHEMONTID:0000188) NA (NA) +0398_00023 C10H13NO2 8.1 CC(CC1=CC2=C(C=C1)OCO2)N InChI=1S/C10H13NO2/c1-7(11)4-8-2-3-9-10(5-8)13-6-12-9/h2-3,5,7H,4,6,11H2,1H3 NGBBVGZWCFBOGO-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Benzodioxoles (CHEMONTID:0000296) NA (NA) NA (NA) NA (NA) +0398_00024 C11H15NO2 8.3 CC(CC1=CC2=C(C=C1)OCO2)NC InChI=1S/C11H15NO2/c1-8(12-2)5-9-3-4-10-11(6-9)14-7-13-10/h3-4,6,8,12H,5,7H2,1-2H3 SHXWCVYOXRDMCX-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Benzodioxoles (CHEMONTID:0000296) NA (NA) NA (NA) NA (NA) +0398_00025 C8H10N4O2 9 CN1C=NC2=C1C(=O)N(C(=O)N2C)C InChI=1S/C8H10N4O2/c1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2/h4H,1-3H3 RYYVLZVUVIJVGH-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Imidazopyrimidines (CHEMONTID:0001797) Purines and purine derivatives (CHEMONTID:0000245) Xanthines (CHEMONTID:0000247) NA (NA) +0398_00026 C12H17NO2 9.4 CCNC(C)CC1=CC2=C(C=C1)OCO2 InChI=1S/C12H17NO2/c1-3-13-9(2)6-10-4-5-11-12(7-10)15-8-14-11/h4-5,7,9,13H,3,6,8H2,1-2H3 PVXVWWANJIWJOO-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Benzodioxoles (CHEMONTID:0000296) NA (NA) NA (NA) NA (NA) +0398_00027 C12H17NO2 10.3 CCC(CC1=CC2=C(C=C1)OCO2)NC InChI=1S/C12H17NO2/c1-3-10(13-2)6-9-4-5-11-12(7-9)15-8-14-11/h4-5,7,10,13H,3,6,8H2,1-2H3 USWVWJSAJAEEHQ-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Benzodioxoles (CHEMONTID:0000296) NA (NA) NA (NA) NA (NA) +0398_00028 C11H15NO2 10.3 CCC(CC1=CC2=C(C=C1)OCO2)N InChI=1S/C11H15NO2/c1-2-9(12)5-8-3-4-10-11(6-8)14-7-13-10/h3-4,6,9H,2,5,7,12H2,1H3 VHMRXGAIDDCGDU-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Benzodioxoles (CHEMONTID:0000296) NA (NA) NA (NA) NA (NA) +0398_00029 C16H19NO4 10.7 CN1C2CCC1C(C(C2)OC(=O)C3=CC=CC=C3)C(=O)O InChI=1S/C16H19NO4/c1-17-11-7-8-12(17)14(15(18)19)13(9-11)21-16(20)10-5-3-2-4-6-10/h2-6,11-14H,7-9H2,1H3,(H,18,19) GVGYEFKIHJTNQZ-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Benzoic acids and derivatives (CHEMONTID:0000176) Benzoic acid esters (CHEMONTID:0001350) NA (NA) +0398_00030 C14H20N2O 11 CCC(=O)N(C1CCNCC1)C2=CC=CC=C2 InChI=1S/C14H20N2O/c1-2-14(17)16(12-6-4-3-5-7-12)13-8-10-15-11-9-13/h3-7,13,15H,2,8-11H2,1H3 PMCBDBWCQQBSRJ-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Anilides (CHEMONTID:0000285) NA (NA) NA (NA) +0398_00031 C16H25NO2 11.4 CN(C)CC1CCCCC1(C2=CC(=CC=C2)OC)O InChI=1S/C16H25NO2/c1-17(2)12-14-7-4-5-10-16(14,18)13-8-6-9-15(11-13)19-3/h6,8-9,11,14,18H,4-5,7,10,12H2,1-3H3 TVYLLZQTGLZFBW-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Phenol ethers (CHEMONTID:0002341) Anisoles (CHEMONTID:0000138) NA (NA) NA (NA) +0398_00032 C21H23NO5 11.4 CC(=O)OC1C=CC2C3CC4=C5C2(C1OC5=C(C=C4)OC(=O)C)CCN3C InChI=1S/C21H23NO5/c1-11(23)25-16-6-4-13-10-15-14-5-7-17(26-12(2)24)20-21(14,8-9-22(15)3)18(13)19(16)27-20/h4-7,14-15,17,20H,8-10H2,1-3H3 GVGLGOZIDCSQPN-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Alkaloids and derivatives (CHEMONTID:0000279) Morphinans (CHEMONTID:0000058) NA (NA) NA (NA) NA (NA) +0398_00033 C17H21NO4 11.8 CN1C2CCC1C(C(C2)OC(=O)C3=CC=CC=C3)C(=O)OC InChI=1S/C17H21NO4/c1-18-12-8-9-13(18)15(17(20)21-2)14(10-12)22-16(19)11-6-4-3-5-7-11/h3-7,12-15H,8-10H2,1-2H3 ZPUCINDJVBIVPJ-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Benzoic acids and derivatives (CHEMONTID:0000176) Benzoic acid esters (CHEMONTID:0001350) NA (NA) +0398_00034 C15H23NO2 12.5 CNCC1CCCCC1(C2=CC(=CC=C2)OC)O InChI=1S/C15H23NO2/c1-16-11-13-6-3-4-9-15(13,17)12-7-5-8-14(10-12)18-2/h5,7-8,10,13,16-17H,3-4,6,9,11H2,1-2H3 VUMQHLSPUAFKKK-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Phenol ethers (CHEMONTID:0002341) Anisoles (CHEMONTID:0000138) NA (NA) NA (NA) +0398_00035 C16H19NO4 12.8 COC(=O)C1C2CCC(N2)CC1OC(=O)C3=CC=CC=C3 InChI=1S/C16H19NO4/c1-20-16(19)14-12-8-7-11(17-12)9-13(14)21-15(18)10-5-3-2-4-6-10/h2-6,11-14,17H,7-9H2,1H3 AYDBLCSLKNTEJL-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Benzoic acids and derivatives (CHEMONTID:0000176) Benzoic acid esters (CHEMONTID:0001350) NA (NA) +0398_00036 C20H25N3O 13.8 CCN(CC)C(=O)C1CN(C2CC3=CNC4=CC=CC(=C34)C2=C1)C InChI=1S/C20H25N3O/c1-4-23(5-2)20(24)14-9-16-15-7-6-8-17-19(15)13(11-21-17)10-18(16)22(3)12-14/h6-9,11,14,18,21H,4-5,10,12H2,1-3H3 VAYOSLLFUXYJDT-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Alkaloids and derivatives (CHEMONTID:0000279) Ergoline and derivatives (CHEMONTID:0002679) Lysergic acids and derivatives (CHEMONTID:0002680) NA (NA) NA (NA) +0398_00037 C18H23NO4 13.9 CCOC(=O)C1C2CCC(N2C)CC1OC(=O)C3=CC=CC=C3 InChI=1S/C18H23NO4/c1-3-22-18(21)16-14-10-9-13(19(14)2)11-15(16)23-17(20)12-7-5-4-6-8-12/h4-8,13-16H,3,9-11H2,1-2H3 NMPOSNRHZIWLLL-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Benzoic acids and derivatives (CHEMONTID:0000176) Benzoic acid esters (CHEMONTID:0001350) NA (NA) +0398_00038 C17H25N 14.7 C1CCC(CC1)(C2=CC=CC=C2)N3CCCCC3 InChI=1S/C17H25N/c1-4-10-16(11-5-1)17(12-6-2-7-13-17)18-14-8-3-9-15-18/h1,4-5,10-11H,2-3,6-9,12-15H2 JTJMJGYZQZDUJJ-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic nitrogen compounds (CHEMONTID:0004707) Organonitrogen compounds (CHEMONTID:0000278) Amines (CHEMONTID:0002449) Aralkylamines (CHEMONTID:0003899) NA (NA) +0398_00039 C25H35NO4 15.2 CC(C)(C)C(C)(C1CC23CCC1(C4C25CCNC3CC6=C5C(=C(C=C6)O)O4)OC)O InChI=1S/C25H35NO4/c1-21(2,3)22(4,28)16-13-23-8-9-25(16,29-5)20-24(23)10-11-26-17(23)12-14-6-7-15(27)19(30-20)18(14)24/h6-7,16-17,20,26-28H,8-13H2,1-5H3 YOYLLRBMGQRFTN-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Phenanthrenes and derivatives (CHEMONTID:0000025) NA (NA) NA (NA) NA (NA) +0398_00040 C22H28N2O 15.3 CCC(=O)N(C1CCN(CC1)CCC2=CC=CC=C2)C3=CC=CC=C3 InChI=1S/C22H28N2O/c1-2-22(25)24(20-11-7-4-8-12-20)21-14-17-23(18-15-21)16-13-19-9-5-3-6-10-19/h3-12,21H,2,13-18H2,1H3 PJMPHNIQZUBGLI-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Piperidines (CHEMONTID:0000195) Fentanyls (CHEMONTID:0000372) NA (NA) NA (NA) +0398_00041 C17H27NO2 15.4 CN(C)CC(C1=CC=C(C=C1)OC)C2(CCCCC2)O InChI=1S/C17H27NO2/c1-18(2)13-16(17(19)11-5-4-6-12-17)14-7-9-15(20-3)10-8-14/h7-10,16,19H,4-6,11-13H2,1-3H3 PNVNVHUZROJLTJ-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Phenol ethers (CHEMONTID:0002341) Anisoles (CHEMONTID:0000138) NA (NA) NA (NA) +0398_00042 C14H15O2PS2 16.7 CCOP(=O)(SC1=CC=CC=C1)SC2=CC=CC=C2 InChI=1S/C14H15O2PS2/c1-2-16-17(15,18-13-9-5-3-6-10-13)19-14-11-7-4-8-12-14/h3-12H,2H2,1H3 AWZOLILCOUMRDG-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) NA (NA) NA (NA) NA (NA) +0398_00043 C29H41NO4 17.3 CC(C)(C)C(C)(C1CC23CCC1(C4C25CCN(C3CC6=C5C(=C(C=C6)O)O4)CC7CC7)OC)O InChI=1S/C29H41NO4/c1-25(2,3)26(4,32)20-15-27-10-11-29(20,33-5)24-28(27)12-13-30(16-17-6-7-17)21(27)14-18-8-9-19(31)23(34-24)22(18)28/h8-9,17,20-21,24,31-32H,6-7,10-16H2,1-5H3 RMRJXGBAOAMLHD-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Phenanthrenes and derivatives (CHEMONTID:0000025) NA (NA) NA (NA) NA (NA) +0398_00044 C22H30N6O4S 18.8 CCCC1=NN(C2=C1N=C(NC2=O)C3=C(C=CC(=C3)S(=O)(=O)N4CCN(CC4)C)OCC)C InChI=1S/C22H30N6O4S/c1-5-7-17-19-20(27(4)25-17)22(29)24-21(23-19)16-14-15(8-9-18(16)32-6-2)33(30,31)28-12-10-26(3)11-13-28/h8-9,14H,5-7,10-13H2,1-4H3,(H,23,24,29) BNRNXUUZRGQAQC-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Benzenesulfonamides (CHEMONTID:0000031) NA (NA) NA (NA) +0398_00045 C19H21NS 19.2 CN(C)CCC=C1C2=CC=CC=C2CSC3=CC=CC=C31 InChI=1S/C19H21NS/c1-20(2)13-7-11-17-16-9-4-3-8-15(16)14-21-19-12-6-5-10-18(17)19/h3-6,8-12H,7,13-14H2,1-2H3 PHTUQLWOUWZIMZ-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Benzothiepins (CHEMONTID:0000231) Dibenzothiepins (CHEMONTID:0000232) NA (NA) NA (NA) +0398_00046 C22H29NO2 19.6 CCC(=O)OC(CC1=CC=CC=C1)(C2=CC=CC=C2)C(C)CN(C)C InChI=1S/C22H29NO2/c1-5-21(24)25-22(18(2)17-23(3)4,20-14-10-7-11-15-20)16-19-12-8-6-9-13-19/h6-15,18H,5,16-17H2,1-4H3 XLMALTXPSGQGBX-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Stilbenes (CHEMONTID:0000253) NA (NA) NA (NA) NA (NA) +0398_00047 C15H11N3O3 19.8 C1C(=O)NC2=C(C=C(C=C2)[N+](=O)[O-])C(=N1)C3=CC=CC=C3 InChI=1S/C15H11N3O3/c19-14-9-16-15(10-4-2-1-3-5-10)12-8-11(18(20)21)6-7-13(12)17-14/h1-8H,9H2,(H,17,19) KJONHKAYOJNZEC-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Benzodiazepines (CHEMONTID:0000295) 1,4-benzodiazepines (CHEMONTID:0004097) NA (NA) NA (NA) +0398_00048 C21H27NO2 20.1 CCC(=O)OC(CC1=CC=CC=C1)(C2=CC=CC=C2)C(C)CNC InChI=1S/C21H27NO2/c1-4-20(23)24-21(17(2)16-22-3,19-13-9-6-10-14-19)15-18-11-7-5-8-12-18/h5-14,17,22H,4,15-16H2,1-3H3 IKACRWYHQXOSGM-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Stilbenes (CHEMONTID:0000253) NA (NA) NA (NA) NA (NA) +0398_00049 C21H27NO 20.2 CCC(=O)C(CC(C)N(C)C)(C1=CC=CC=C1)C2=CC=CC=C2 InChI=1S/C21H27NO/c1-5-20(23)21(16-17(2)22(3)4,18-12-8-6-9-13-18)19-14-10-7-11-15-19/h6-15,17H,5,16H2,1-4H3 USSIQXCVUWKGNF-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Diphenylmethanes (CHEMONTID:0000369) NA (NA) NA (NA) +0398_00050 C16H14N2O 20.2 CC1=CC=CC=C1N2C(=NC3=CC=CC=C3C2=O)C InChI=1S/C16H14N2O/c1-11-7-3-6-10-15(11)18-12(2)17-14-9-5-4-8-13(14)16(18)19/h3-10H,1-2H3 JEYCTXHKTXCGPB-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Diazanaphthalenes (CHEMONTID:0004788) Benzodiazines (CHEMONTID:0004789) Quinazolines (CHEMONTID:0000485) NA (NA) diff --git a/processed_data/0398/0398_rtdata_isomeric_success.tsv b/processed_data/0398/0398_rtdata_isomeric_success.tsv new file mode 100644 index 000000000..240bd0e67 --- /dev/null +++ b/processed_data/0398/0398_rtdata_isomeric_success.tsv @@ -0,0 +1,51 @@ +id name formula rt smiles.std inchi.std inchikey.std classyfire.kingdom classyfire.superclass classyfire.class classyfire.subclass classyfire.level5 classyfire.level6 comment +0398_00001 C9H13NO2 3 CN1[C@H]2CC[C@@H]1C(=CC2)C(=O)O InChI=1S/C9H13NO2/c1-10-6-2-4-7(9(11)12)8(10)5-3-6/h4,6,8H,2-3,5H2,1H3,(H,11,12)/t6-,8-/m1/s1 HZGRVVUQEIBCMS-HTRCEHHLSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Pyrrolidines (CHEMONTID:0000218) N-alkylpyrrolidines (CHEMONTID:0003449) NA (NA) NA (NA) +0398_00002 C10H14N2 3.3 CN1CCC[C@H]1C2=CN=CC=C2 InChI=1S/C10H14N2/c1-12-7-3-5-10(12)9-4-2-6-11-8-9/h2,4,6,8,10H,3,5,7H2,1H3/t10-/m0/s1 SNICXCGAKADSCV-JTQLQIEISA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Pyridines and derivatives (CHEMONTID:0000089) Pyrrolidinylpyridines (CHEMONTID:0001975) NA (NA) NA (NA) +0398_00003 C17H19NO3 3.5 CN1CC[C@]23[C@@H]4[C@H]1CC5=C2C(=C(C=C5)O)O[C@H]3[C@H](C=C4)O InChI=1S/C17H19NO3/c1-18-7-6-17-10-3-5-13(20)16(17)21-15-12(19)4-2-9(14(15)17)8-11(10)18/h2-5,10-11,13,16,19-20H,6-8H2,1H3/t10-,11+,13-,16-,17-/m0/s1 BQJCRHHNABKAKU-KBQPJGBKSA-N Organic compounds (CHEMONTID:0000000) Alkaloids and derivatives (CHEMONTID:0000279) Morphinans (CHEMONTID:0000058) NA (NA) NA (NA) NA (NA) +0398_00004 C16H17NO3 3.5 C1CN[C@@H]2CC3=C4[C@@]15[C@H]2C=C[C@@H]([C@@H]5OC4=C(C=C3)O)O InChI=1S/C16H17NO3/c18-11-3-1-8-7-10-9-2-4-12(19)15-16(9,5-6-17-10)13(8)14(11)20-15/h1-4,9-10,12,15,17-19H,5-7H2/t9-,10+,12-,15-,16-/m0/s1 ONBWJWYUHXVEJS-ZTYRTETDSA-N Organic compounds (CHEMONTID:0000000) Alkaloids and derivatives (CHEMONTID:0000279) Morphinans (CHEMONTID:0000058) NA (NA) NA (NA) NA (NA) +0398_00005 C10H15NO2 3.6 CN1[C@H]2CC[C@@H]1C(=CC2)C(=O)OC InChI=1S/C10H15NO2/c1-11-7-3-5-8(10(12)13-2)9(11)6-4-7/h5,7,9H,3-4,6H2,1-2H3/t7-,9-/m1/s1 MPSNEAHFGOEKBI-VXNVDRBHSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Pyrrolidines (CHEMONTID:0000218) N-alkylpyrrolidines (CHEMONTID:0003449) NA (NA) NA (NA) +0398_00006 C17H19NO4 3.6 CN1CC[C@]23[C@@H]4C(=O)CC[C@]2([C@H]1CC5=C3C(=C(C=C5)O)O4)O InChI=1S/C17H19NO4/c1-18-7-6-16-13-9-2-3-10(19)14(13)22-15(16)11(20)4-5-17(16,21)12(18)8-9/h2-3,12,15,19,21H,4-8H2,1H3/t12-,15+,16+,17-/m1/s1 UQCNKQCJZOAFTQ-ISWURRPUSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Phenanthrenes and derivatives (CHEMONTID:0000025) NA (NA) NA (NA) NA (NA) +0398_00007 C10H12N2O 3.6 CN1[C@@H](CCC1=O)C2=CN=CC=C2 InChI=1S/C10H12N2O/c1-12-9(4-5-10(12)13)8-3-2-6-11-7-8/h2-3,6-7,9H,4-5H2,1H3/t9-/m0/s1 UIKROCXWUNQSPJ-VIFPVBQESA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Pyridines and derivatives (CHEMONTID:0000089) Pyrrolidinylpyridines (CHEMONTID:0001975) NA (NA) NA (NA) +0398_00008 C11H16N2 4.3 C1CN(CCN1)CC2=CC=CC=C2 InChI=1S/C11H16N2/c1-2-4-11(5-3-1)10-13-8-6-12-7-9-13/h1-5,12H,6-10H2 IQXXEPZFOOTTBA-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Phenylmethylamines (CHEMONTID:0000185) NA (NA) NA (NA) +0398_00009 C18H23NO3 4.6 CN1CC[C@]23[C@@H]4[C@H]1CC5=C2C(=C(C=C5)OC)O[C@H]3[C@H](CC4)O InChI=1S/C18H23NO3/c1-19-8-7-18-11-4-5-13(20)17(18)22-16-14(21-2)6-3-10(15(16)18)9-12(11)19/h3,6,11-13,17,20H,4-5,7-9H2,1-2H3/t11-,12+,13-,17-,18-/m0/s1 RBOXVHNMENFORY-DNJOTXNNSA-N Organic compounds (CHEMONTID:0000000) Alkaloids and derivatives (CHEMONTID:0000279) Morphinans (CHEMONTID:0000058) NA (NA) NA (NA) NA (NA) +0398_00010 C18H21NO3 4.8 CN1CC[C@]23[C@@H]4[C@H]1CC5=C2C(=C(C=C5)OC)O[C@H]3[C@H](C=C4)O InChI=1S/C18H21NO3/c1-19-8-7-18-11-4-5-13(20)17(18)22-16-14(21-2)6-3-10(15(16)18)9-12(11)19/h3-6,11-13,17,20H,7-9H2,1-2H3/t11-,12+,13-,17-,18-/m0/s1 OROGSEYTTFOCAN-DNJOTXNNSA-N Organic compounds (CHEMONTID:0000000) Alkaloids and derivatives (CHEMONTID:0000279) Morphinans (CHEMONTID:0000058) NA (NA) NA (NA) NA (NA) +0398_00011 C17H19NO3 5.1 COC1=C2C3=C(C[C@@H]4[C@H]5[C@]3(CCN4)[C@@H](O2)[C@H](C=C5)O)C=C1 InChI=1S/C17H19NO3/c1-20-13-5-2-9-8-11-10-3-4-12(19)16-17(10,6-7-18-11)14(9)15(13)21-16/h2-5,10-12,16,18-19H,6-8H2,1H3/t10-,11+,12-,16-,17-/m0/s1 HKOIXWVRNLGFOR-KOFBORESSA-N Organic compounds (CHEMONTID:0000000) Alkaloids and derivatives (CHEMONTID:0000279) Morphinans (CHEMONTID:0000058) NA (NA) NA (NA) NA (NA) +0398_00012 C9H13NO 5.2 C[C@H]([C@H](C1=CC=CC=C1)O)N InChI=1S/C9H13NO/c1-7(10)9(11)8-5-3-2-4-6-8/h2-7,9,11H,10H2,1H3/t7-,9-/m1/s1 DLNKOYKMWOXYQA-VXNVDRBHSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Phenylpropanes (CHEMONTID:0002811) NA (NA) NA (NA) +0398_00013 C18H21NO4 5.4 CN1CC[C@]23[C@@H]4C(=O)CC[C@]2([C@H]1CC5=C3C(=C(C=C5)OC)O4)O InChI=1S/C18H21NO4/c1-19-8-7-17-14-10-3-4-12(22-2)15(14)23-16(17)11(20)5-6-18(17,21)13(19)9-10/h3-4,13,16,21H,5-9H2,1-2H3/t13-,16+,17+,18-/m1/s1 BRUQQQPBMZOVGD-XFKAJCMBSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Phenanthrenes and derivatives (CHEMONTID:0000025) NA (NA) NA (NA) NA (NA) +0398_00014 C10H13NO 5.6 CC(C(=O)C1=CC=CC=C1)NC InChI=1S/C10H13NO/c1-8(11-2)10(12)9-6-4-3-5-7-9/h3-8,11H,1-2H3 LPLLVINFLBSFRP-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbonyl compounds (CHEMONTID:0001831) Ketones (CHEMONTID:0000118) Aryl ketones (CHEMONTID:0003670) +0398_00015 C10H15NO 5.9 C[C@@H]([C@H](C1=CC=CC=C1)O)NC InChI=1S/C10H15NO/c1-8(11-2)10(12)9-6-4-3-5-7-9/h3-8,10-12H,1-2H3/t8-,10+/m0/s1 KWGRBVOPPLSCSI-WCBMZHEXSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Phenylpropanes (CHEMONTID:0002811) NA (NA) NA (NA) +0398_00016 C10H15NO 5.9 C[C@@H]([C@@H](C1=CC=CC=C1)O)NC InChI=1S/C10H15NO/c1-8(11-2)10(12)9-6-4-3-5-7-9/h3-8,10-12H,1-2H3/t8-,10-/m0/s1 KWGRBVOPPLSCSI-WPRPVWTQSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Phenylpropanes (CHEMONTID:0002811) NA (NA) NA (NA) +0398_00017 C7H8N4O2 6.1 CN1C=NC2=C1C(=O)N(C(=O)N2)C InChI=1S/C7H8N4O2/c1-10-3-8-5-4(10)6(12)11(2)7(13)9-5/h3H,1-2H3,(H,9,13) QUNWUDVFRNGTCO-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Imidazopyrimidines (CHEMONTID:0001797) Purines and purine derivatives (CHEMONTID:0000245) Xanthines (CHEMONTID:0000247) NA (NA) +0398_00018 C15H13N3O 6.2 C1C(=O)NC2=C(C=C(C=C2)N)C(=N1)C3=CC=CC=C3 InChI=1S/C15H13N3O/c16-11-6-7-13-12(8-11)15(17-9-14(19)18-13)10-4-2-1-3-5-10/h1-8H,9,16H2,(H,18,19) OYOUQHVDCKOOAL-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Benzodiazepines (CHEMONTID:0000295) 1,4-benzodiazepines (CHEMONTID:0004097) NA (NA) NA (NA) +0398_00019 C19H21NO4 6.4 CC(=O)O[C@H]1C=C[C@H]2[C@H]3CC4=C5[C@]2([C@H]1OC5=C(C=C4)O)CCN3C InChI=1S/C19H21NO4/c1-10(21)23-15-6-4-12-13-9-11-3-5-14(22)17-16(11)19(12,18(15)24-17)7-8-20(13)2/h3-6,12-13,15,18,22H,7-9H2,1-2H3/t12-,13+,15-,18-,19-/m0/s1 JJGYGPZNTOPXGV-SSTWWWIQSA-N Organic compounds (CHEMONTID:0000000) Alkaloids and derivatives (CHEMONTID:0000279) Morphinans (CHEMONTID:0000058) NA (NA) NA (NA) NA (NA) +0398_00020 C11H17NO3 7 COC1=CC(=CC(=C1OC)OC)CCN InChI=1S/C11H17NO3/c1-13-9-6-8(4-5-12)7-10(14-2)11(9)15-3/h6-7H,4-5,12H2,1-3H3 RHCSKNNOAZULRK-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Phenethylamines (CHEMONTID:0000186) NA (NA) NA (NA) +0398_00021 C9H13N 7.5 CC(CC1=CC=CC=C1)N InChI=1S/C9H13N/c1-8(10)7-9-5-3-2-4-6-9/h2-6,8H,7,10H2,1H3 KWTSXDURSIMDCE-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Phenethylamines (CHEMONTID:0000186) Amphetamines and derivatives (CHEMONTID:0000188) NA (NA) +0398_00022 C10H15N 7.9 C[C@@H](CC1=CC=CC=C1)NC InChI=1S/C10H15N/c1-9(11-2)8-10-6-4-3-5-7-10/h3-7,9,11H,8H2,1-2H3/t9-/m0/s1 MYWUZJCMWCOHBA-VIFPVBQESA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Phenethylamines (CHEMONTID:0000186) Amphetamines and derivatives (CHEMONTID:0000188) NA (NA) +0398_00023 C10H13NO2 8.1 CC(CC1=CC2=C(C=C1)OCO2)N InChI=1S/C10H13NO2/c1-7(11)4-8-2-3-9-10(5-8)13-6-12-9/h2-3,5,7H,4,6,11H2,1H3 NGBBVGZWCFBOGO-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Benzodioxoles (CHEMONTID:0000296) NA (NA) NA (NA) NA (NA) +0398_00024 C11H15NO2 8.3 CC(CC1=CC2=C(C=C1)OCO2)NC InChI=1S/C11H15NO2/c1-8(12-2)5-9-3-4-10-11(6-9)14-7-13-10/h3-4,6,8,12H,5,7H2,1-2H3 SHXWCVYOXRDMCX-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Benzodioxoles (CHEMONTID:0000296) NA (NA) NA (NA) NA (NA) +0398_00025 C8H10N4O2 9 CN1C=NC2=C1C(=O)N(C(=O)N2C)C InChI=1S/C8H10N4O2/c1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2/h4H,1-3H3 RYYVLZVUVIJVGH-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Imidazopyrimidines (CHEMONTID:0001797) Purines and purine derivatives (CHEMONTID:0000245) Xanthines (CHEMONTID:0000247) NA (NA) +0398_00026 C12H17NO2 9.4 CCNC(C)CC1=CC2=C(C=C1)OCO2 InChI=1S/C12H17NO2/c1-3-13-9(2)6-10-4-5-11-12(7-10)15-8-14-11/h4-5,7,9,13H,3,6,8H2,1-2H3 PVXVWWANJIWJOO-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Benzodioxoles (CHEMONTID:0000296) NA (NA) NA (NA) NA (NA) +0398_00027 C12H17NO2 10.3 CCC(CC1=CC2=C(C=C1)OCO2)NC InChI=1S/C12H17NO2/c1-3-10(13-2)6-9-4-5-11-12(7-9)15-8-14-11/h4-5,7,10,13H,3,6,8H2,1-2H3 USWVWJSAJAEEHQ-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Benzodioxoles (CHEMONTID:0000296) NA (NA) NA (NA) NA (NA) +0398_00028 C11H15NO2 10.3 CCC(CC1=CC2=C(C=C1)OCO2)N InChI=1S/C11H15NO2/c1-2-9(12)5-8-3-4-10-11(6-8)14-7-13-10/h3-4,6,9H,2,5,7,12H2,1H3 VHMRXGAIDDCGDU-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Benzodioxoles (CHEMONTID:0000296) NA (NA) NA (NA) NA (NA) +0398_00029 C16H19NO4 10.7 CN1[C@H]2CC[C@@H]1[C@H]([C@H](C2)OC(=O)C3=CC=CC=C3)C(=O)O InChI=1S/C16H19NO4/c1-17-11-7-8-12(17)14(15(18)19)13(9-11)21-16(20)10-5-3-2-4-6-10/h2-6,11-14H,7-9H2,1H3,(H,18,19)/t11-,12+,13-,14+/m0/s1 GVGYEFKIHJTNQZ-RFQIPJPRSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Benzoic acids and derivatives (CHEMONTID:0000176) Benzoic acid esters (CHEMONTID:0001350) NA (NA) +0398_00030 C14H20N2O 11 CCC(=O)N(C1CCNCC1)C2=CC=CC=C2 InChI=1S/C14H20N2O/c1-2-14(17)16(12-6-4-3-5-7-12)13-8-10-15-11-9-13/h3-7,13,15H,2,8-11H2,1H3 PMCBDBWCQQBSRJ-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Anilides (CHEMONTID:0000285) NA (NA) NA (NA) +0398_00031 C16H25NO2 11.4 CN(C)C[C@H]1CCCC[C@@]1(C2=CC(=CC=C2)OC)O InChI=1S/C16H25NO2/c1-17(2)12-14-7-4-5-10-16(14,18)13-8-6-9-15(11-13)19-3/h6,8-9,11,14,18H,4-5,7,10,12H2,1-3H3/t14-,16+/m1/s1 TVYLLZQTGLZFBW-ZBFHGGJFSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Phenol ethers (CHEMONTID:0002341) Anisoles (CHEMONTID:0000138) NA (NA) NA (NA) +0398_00032 C21H23NO5 11.4 CC(=O)O[C@H]1C=C[C@H]2[C@H]3CC4=C5[C@]2([C@H]1OC5=C(C=C4)OC(=O)C)CCN3C InChI=1S/C21H23NO5/c1-11(23)25-16-6-4-13-10-15-14-5-7-17(26-12(2)24)20-21(14,8-9-22(15)3)18(13)19(16)27-20/h4-7,14-15,17,20H,8-10H2,1-3H3/t14-,15+,17-,20-,21-/m0/s1 GVGLGOZIDCSQPN-PVHGPHFFSA-N Organic compounds (CHEMONTID:0000000) Alkaloids and derivatives (CHEMONTID:0000279) Morphinans (CHEMONTID:0000058) NA (NA) NA (NA) NA (NA) +0398_00033 C17H21NO4 11.8 CN1[C@H]2CC[C@@H]1[C@H]([C@H](C2)OC(=O)C3=CC=CC=C3)C(=O)OC InChI=1S/C17H21NO4/c1-18-12-8-9-13(18)15(17(20)21-2)14(10-12)22-16(19)11-6-4-3-5-7-11/h3-7,12-15H,8-10H2,1-2H3/t12-,13+,14-,15+/m0/s1 ZPUCINDJVBIVPJ-LJISPDSOSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Benzoic acids and derivatives (CHEMONTID:0000176) Benzoic acid esters (CHEMONTID:0001350) NA (NA) +0398_00034 C15H23NO2 12.5 CNC[C@H]1CCCC[C@@]1(C2=CC(=CC=C2)OC)O InChI=1S/C15H23NO2/c1-16-11-13-6-3-4-9-15(13,17)12-7-5-8-14(10-12)18-2/h5,7-8,10,13,16-17H,3-4,6,9,11H2,1-2H3/t13-,15+/m1/s1 VUMQHLSPUAFKKK-HIFRSBDPSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Phenol ethers (CHEMONTID:0002341) Anisoles (CHEMONTID:0000138) NA (NA) NA (NA) +0398_00035 C16H19NO4 12.8 COC(=O)[C@@H]1[C@H]2CC[C@H](N2)C[C@@H]1OC(=O)C3=CC=CC=C3 InChI=1S/C16H19NO4/c1-20-16(19)14-12-8-7-11(17-12)9-13(14)21-15(18)10-5-3-2-4-6-10/h2-6,11-14,17H,7-9H2,1H3/t11-,12+,13-,14+/m0/s1 AYDBLCSLKNTEJL-RFQIPJPRSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Benzoic acids and derivatives (CHEMONTID:0000176) Benzoic acid esters (CHEMONTID:0001350) NA (NA) +0398_00036 C20H25N3O 13.8 CCN(CC)C(=O)[C@H]1CN([C@@H]2CC3=CNC4=CC=CC(=C34)C2=C1)C InChI=1S/C20H25N3O/c1-4-23(5-2)20(24)14-9-16-15-7-6-8-17-19(15)13(11-21-17)10-18(16)22(3)12-14/h6-9,11,14,18,21H,4-5,10,12H2,1-3H3/t14-,18-/m1/s1 VAYOSLLFUXYJDT-RDTXWAMCSA-N Organic compounds (CHEMONTID:0000000) Alkaloids and derivatives (CHEMONTID:0000279) Ergoline and derivatives (CHEMONTID:0002679) Lysergic acids and derivatives (CHEMONTID:0002680) NA (NA) NA (NA) +0398_00037 C18H23NO4 13.9 CCOC(=O)[C@@H]1[C@H]2CC[C@H](N2C)C[C@@H]1OC(=O)C3=CC=CC=C3 InChI=1S/C18H23NO4/c1-3-22-18(21)16-14-10-9-13(19(14)2)11-15(16)23-17(20)12-7-5-4-6-8-12/h4-8,13-16H,3,9-11H2,1-2H3/t13-,14+,15-,16+/m0/s1 NMPOSNRHZIWLLL-XUWVNRHRSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Benzoic acids and derivatives (CHEMONTID:0000176) Benzoic acid esters (CHEMONTID:0001350) NA (NA) +0398_00038 C17H25N 14.7 C1CCC(CC1)(C2=CC=CC=C2)N3CCCCC3 InChI=1S/C17H25N/c1-4-10-16(11-5-1)17(12-6-2-7-13-17)18-14-8-3-9-15-18/h1,4-5,10-11H,2-3,6-9,12-15H2 JTJMJGYZQZDUJJ-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic nitrogen compounds (CHEMONTID:0004707) Organonitrogen compounds (CHEMONTID:0000278) Amines (CHEMONTID:0002449) Aralkylamines (CHEMONTID:0003899) NA (NA) +0398_00039 C25H35NO4 15.2 C[C@]([C@H]1C[C@@]23CC[C@@]1([C@H]4[C@@]25CCN[C@@H]3CC6=C5C(=C(C=C6)O)O4)OC)(C(C)(C)C)O InChI=1S/C25H35NO4/c1-21(2,3)22(4,28)16-13-23-8-9-25(16,29-5)20-24(23)10-11-26-17(23)12-14-6-7-15(27)19(30-20)18(14)24/h6-7,16-17,20,26-28H,8-13H2,1-5H3/t16-,17-,20-,22+,23-,24+,25-/m1/s1 YOYLLRBMGQRFTN-IOMBULRVSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Phenanthrenes and derivatives (CHEMONTID:0000025) NA (NA) NA (NA) NA (NA) +0398_00040 C22H28N2O 15.3 CCC(=O)N(C1CCN(CC1)CCC2=CC=CC=C2)C3=CC=CC=C3 InChI=1S/C22H28N2O/c1-2-22(25)24(20-11-7-4-8-12-20)21-14-17-23(18-15-21)16-13-19-9-5-3-6-10-19/h3-12,21H,2,13-18H2,1H3 PJMPHNIQZUBGLI-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Piperidines (CHEMONTID:0000195) Fentanyls (CHEMONTID:0000372) NA (NA) NA (NA) +0398_00041 C17H27NO2 15.4 CN(C)CC(C1=CC=C(C=C1)OC)C2(CCCCC2)O InChI=1S/C17H27NO2/c1-18(2)13-16(17(19)11-5-4-6-12-17)14-7-9-15(20-3)10-8-14/h7-10,16,19H,4-6,11-13H2,1-3H3 PNVNVHUZROJLTJ-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Phenol ethers (CHEMONTID:0002341) Anisoles (CHEMONTID:0000138) NA (NA) NA (NA) +0398_00042 C14H15O2PS2 16.7 CCOP(=O)(SC1=CC=CC=C1)SC2=CC=CC=C2 InChI=1S/C14H15O2PS2/c1-2-16-17(15,18-13-9-5-3-6-10-13)19-14-11-7-4-8-12-14/h3-12H,2H2,1H3 AWZOLILCOUMRDG-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) NA (NA) NA (NA) NA (NA) +0398_00043 C29H41NO4 17.3 C[C@]([C@H]1C[C@@]23CC[C@@]1([C@H]4[C@@]25CCN([C@@H]3CC6=C5C(=C(C=C6)O)O4)CC7CC7)OC)(C(C)(C)C)O InChI=1S/C29H41NO4/c1-25(2,3)26(4,32)20-15-27-10-11-29(20,33-5)24-28(27)12-13-30(16-17-6-7-17)21(27)14-18-8-9-19(31)23(34-24)22(18)28/h8-9,17,20-21,24,31-32H,6-7,10-16H2,1-5H3/t20-,21-,24-,26+,27-,28+,29-/m1/s1 RMRJXGBAOAMLHD-IHFGGWKQSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Phenanthrenes and derivatives (CHEMONTID:0000025) NA (NA) NA (NA) NA (NA) +0398_00044 C22H30N6O4S 18.8 CCCC1=NN(C2=C1N=C(NC2=O)C3=C(C=CC(=C3)S(=O)(=O)N4CCN(CC4)C)OCC)C InChI=1S/C22H30N6O4S/c1-5-7-17-19-20(27(4)25-17)22(29)24-21(23-19)16-14-15(8-9-18(16)32-6-2)33(30,31)28-12-10-26(3)11-13-28/h8-9,14H,5-7,10-13H2,1-4H3,(H,23,24,29) BNRNXUUZRGQAQC-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Benzenesulfonamides (CHEMONTID:0000031) NA (NA) NA (NA) +0398_00045 C19H21NS 19.2 CN(C)CC/C=C\1/C2=CC=CC=C2CSC3=CC=CC=C31 InChI=1S/C19H21NS/c1-20(2)13-7-11-17-16-9-4-3-8-15(16)14-21-19-12-6-5-10-18(17)19/h3-6,8-12H,7,13-14H2,1-2H3/b17-11- PHTUQLWOUWZIMZ-BOPFTXTBSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Benzothiepins (CHEMONTID:0000231) Dibenzothiepins (CHEMONTID:0000232) NA (NA) NA (NA) +0398_00046 C22H29NO2 19.6 CCC(=O)O[C@](CC1=CC=CC=C1)(C2=CC=CC=C2)[C@H](C)CN(C)C InChI=1S/C22H29NO2/c1-5-21(24)25-22(18(2)17-23(3)4,20-14-10-7-11-15-20)16-19-12-8-6-9-13-19/h6-15,18H,5,16-17H2,1-4H3/t18-,22+/m1/s1 XLMALTXPSGQGBX-GCJKJVERSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Stilbenes (CHEMONTID:0000253) NA (NA) NA (NA) NA (NA) +0398_00047 C15H11N3O3 19.8 C1C(=O)NC2=C(C=C(C=C2)[N+](=O)[O-])C(=N1)C3=CC=CC=C3 InChI=1S/C15H11N3O3/c19-14-9-16-15(10-4-2-1-3-5-10)12-8-11(18(20)21)6-7-13(12)17-14/h1-8H,9H2,(H,17,19) KJONHKAYOJNZEC-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Benzodiazepines (CHEMONTID:0000295) 1,4-benzodiazepines (CHEMONTID:0004097) NA (NA) NA (NA) +0398_00048 C21H27NO2 20.1 CCC(=O)OC(CC1=CC=CC=C1)(C2=CC=CC=C2)C(C)CNC InChI=1S/C21H27NO2/c1-4-20(23)24-21(17(2)16-22-3,19-13-9-6-10-14-19)15-18-11-7-5-8-12-18/h5-14,17,22H,4,15-16H2,1-3H3 IKACRWYHQXOSGM-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Stilbenes (CHEMONTID:0000253) NA (NA) NA (NA) NA (NA) +0398_00049 C21H27NO 20.2 CCC(=O)C(CC(C)N(C)C)(C1=CC=CC=C1)C2=CC=CC=C2 InChI=1S/C21H27NO/c1-5-20(23)21(16-17(2)22(3)4,18-12-8-6-9-13-18)19-14-10-7-11-15-19/h6-15,17H,5,16H2,1-4H3 USSIQXCVUWKGNF-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Diphenylmethanes (CHEMONTID:0000369) NA (NA) NA (NA) +0398_00050 C16H14N2O 20.2 CC1=CC=CC=C1N2C(=NC3=CC=CC=C3C2=O)C InChI=1S/C16H14N2O/c1-11-7-3-6-10-15(11)18-12(2)17-14-9-5-4-8-13(14)16(18)19/h3-10H,1-2H3 JEYCTXHKTXCGPB-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Diazanaphthalenes (CHEMONTID:0004788) Benzodiazines (CHEMONTID:0004789) Quinazolines (CHEMONTID:0000485) NA (NA) diff --git a/processed_data/0398/0398_validation_qspr_outliers.tsv b/processed_data/0398/0398_validation_qspr_outliers.tsv new file mode 100644 index 000000000..441114f59 --- /dev/null +++ b/processed_data/0398/0398_validation_qspr_outliers.tsv @@ -0,0 +1,5 @@ +id error +0398_00008 6.345095842806036 +0398_00018 9.863570788756078 +0398_00047 9.230005734744198 +0398_00050 10.324998908698689 diff --git a/processed_data/0399/0399_descriptors_canonical_success.tsv b/processed_data/0399/0399_descriptors_canonical_success.tsv new file mode 100644 index 000000000..d6fe84f49 --- /dev/null +++ b/processed_data/0399/0399_descriptors_canonical_success.tsv @@ -0,0 +1,102 @@ +id Wlambda1.unity Wlambda2.unity Wlambda3.unity Wnu1.unity Wnu2.unity Wgamma1.unity Wgamma2.unity Wgamma3.unity Weta1.unity Weta2.unity Weta3.unity WT.unity WA.unity WV.unity WK.unity WG.unity WD.unity BCUTw.1l BCUTw.1h BCUTc.1l BCUTc.1h BCUTp.1l BCUTp.1h Fsp3 XLogP MW LipinskiFailures nRotB MLogP nAtomP nAtomLC nB nBase nAtom nAromBond naAromAtom ALogP ALogp2 AMR nAcid nSmallRings nAromRings nRingBlocks nAromBlocks nRings3 nRings4 nRings5 nRings6 nRings7 nRings8 nRings9 tpsaEfficiency Zagreb WPATH WPOL WTPT.1 WTPT.2 WTPT.3 WTPT.4 WTPT.5 VAdjMat VABC TopoPSA topoShape geomShape PetitjeanNumber MDEC.11 MDEC.12 MDEC.13 MDEC.14 MDEC.22 MDEC.23 MDEC.24 MDEC.33 MDEC.34 MDEC.44 MDEO.11 MDEO.12 MDEO.22 MDEN.11 MDEN.12 MDEN.13 MDEN.22 MDEN.23 MDEN.33 khs.sLi khs.ssBe khs.ssssBe khs.ssBH khs.sssB khs.ssssB khs.sCH3 khs.dCH2 khs.ssCH2 khs.tCH khs.dsCH khs.aaCH khs.sssCH khs.ddC khs.tsC khs.dssC khs.aasC khs.aaaC khs.ssssC khs.sNH3 khs.sNH2 khs.ssNH2 khs.dNH khs.ssNH khs.aaNH khs.tN khs.sssNH khs.dsN khs.aaN khs.sssN khs.ddsN khs.aasN khs.ssssN khs.sOH khs.dO khs.ssO khs.aaO khs.sF khs.sSiH3 khs.ssSiH2 khs.sssSiH khs.ssssSi khs.sPH2 khs.ssPH khs.sssP khs.dsssP khs.sssssP khs.sSH khs.dS khs.ssS khs.aaS khs.dssS khs.ddssS khs.sCl khs.sGeH3 khs.ssGeH2 khs.sssGeH khs.ssssGe khs.sAsH2 khs.ssAsH khs.sssAs khs.sssdAs khs.sssssAs khs.sSeH khs.dSe khs.ssSe khs.aaSe khs.dssSe khs.ddssSe khs.sBr khs.sSnH3 khs.ssSnH2 khs.sssSnH khs.ssssSn khs.sI khs.sPbH3 khs.ssPbH2 khs.sssPbH khs.ssssPb Kier1 Kier2 Kier3 HybRatio fragC FMF ECCEN SP.0 SP.1 SP.2 SP.3 SP.4 SP.5 SP.6 SP.7 VP.0 VP.1 VP.2 VP.3 VP.4 VP.5 VP.6 VP.7 SPC.4 SPC.5 SPC.6 VPC.4 VPC.5 VPC.6 SC.3 SC.4 SC.5 SC.6 VC.3 VC.4 VC.5 VC.6 SCH.3 SCH.4 SCH.5 SCH.6 SCH.7 VCH.3 VCH.4 VCH.5 VCH.6 VCH.7 C1SP1 C2SP1 C1SP2 C2SP2 C3SP2 C1SP3 C2SP3 C3SP3 C4SP3 ATSp1 ATSp2 ATSp3 ATSp4 ATSp5 ATSm1 ATSm2 ATSm3 ATSm4 ATSm5 ATSc1 ATSc2 ATSc3 ATSc4 ATSc5 nHBDon nHBAcc PPSA.1 PPSA.2 PPSA.3 PNSA.1 PNSA.2 PNSA.3 DPSA.1 DPSA.2 DPSA.3 FPSA.1 FPSA.2 FPSA.3 FNSA.1 FNSA.2 FNSA.3 WPSA.1 WPSA.2 WPSA.3 WNSA.1 WNSA.2 WNSA.3 RPCG RNCG RPCS RNCS THSA TPSA RHSA RPSA bpol apol MOMI.X MOMI.Y MOMI.Z MOMI.XY MOMI.XZ MOMI.YZ MOMI.R LOBMAX LOBMIN GRAV.1 GRAV.2 GRAV.3 GRAVH.1 GRAVH.2 GRAVH.3 GRAV.4 GRAV.5 GRAV.6 +0399_00001 11.996291860971837 15.9982605260092 -0.38707478712432775 0.20094949115466512 4.199143182825323 8.415819148723115 0.125 0.314 151.1628670209109 0 2 2.01 10 8 11 0 20 0 0 -0.3350000000000007 0.11222500000000046 45.55490000000001 0 1 1 1 1 0 0 0 1 0 0 0 0.32655178763219705 50 166 11 21.392596905929164 1.9447815369026513 7.845919988831639 4.909027128636316 2.936892860195321 4.459431618637298 49.33 0.75 0.42857142857142855 0 0.894427190999916 1.1447142425533319 0 3.3019272488946267 6.294690380529889 0 0.9654893846056297 0 0 0.14285714285714285 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 4 0 0 0 1 2 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 9.090909090909092 4.13265306122449 3.2653061224489797 0.125 290.03 0.5454545454545454 115 8.267584713501616 5.181540550352056 4.755446768199098 2.9401663280389134 2.2314841761768762 1.7455584717366839 0.788991132193225 0.5326569984497611 6.164862962722325 3.2490981480278296 2.228060242189872 1.1876733148984593 0.7480265991539314 0.45410082788731404 0.15399015065916904 0.07400723517722868 1.0504768156519497 1.3844708273710706 1.6854806958537267 0.27498904442197425 0.3094837478854465 0.29112077833639016 0.9010475702906076 0 0 0 0.2599310051992921 0 0 0 0 0 0 0.08333333333333333 0.1422588984322123 0 0 0 0.027777777777777776 0.026311488763887718 0 0 1 6 0 1 0 0 0 495.89993748651136 534.7239935281984 652.611949954651 515.8174731728517 326.0907112783203 12.908918372358372 11.996547820626018 16.048283328005645 12.328639797758584 9.162457864578139 0.21628441512333157 -0.09614005244761195 0.005670184512204772 -0.008711629543632873 -0.021083366498465626 2 3 11.456862999999998 22.785137 +0399_00002 11.993426790993098 31.972071849770643 -0.3370946602386463 0.247426744096816 5.715990660165562 11.40680411790245 0 -1.465 250.2784741824586 0 3 1.79 17 11 18 0 27 0 0 -0.8144999999999998 0.6634102499999996 69.0859 0 2 2 2 2 0 0 0 2 0 0 0 0.42107166482392316 86 536 23 34.018409009121825 2.001082882889519 20.0541906126204 4.97380913059661 11.60657235142719 5.169925001442312 105.29 1 0.5 0 0 0 0 5.72915340683671 7.153374515887005 0 0.7937005259840998 0 0 0.4999999999999999 0 0 0 0.41274090611182834 0 1.5000000000000004 0 0 0 0 0 0 0 0 0 0 0 0 0 7 0 0 0 0 3 0 0 0 1 0 0 1 0 0 0 0 2 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 13.432098765432098 5.76 3.728894173602854 0 512.07 0.8235294117647058 268 12.303118619434354 8.077316827624754 7.6535368645543915 5.660546460216062 4.343501483940775 3.31189148027106 2.0400028801787697 1.0088919351819585 8.941715986806754 5.101998235327691 3.6667453011344175 2.317213952005164 1.4169343341471377 0.9124184372986126 0.443490792342165 0.19613260614919026 2.8192718153982885 3.9539361509883735 4.98480673454296 0.74260042576578 0.7969624729545823 0.8124622958890219 1.6876136627761007 0.20412414523193154 0.348461712529338 0.10206207261596577 0.4751436801516161 0.025499585890087693 0.05864037331538409 0.008499861963362563 0 0 0 0.1853954059492991 0.19716878364870322 0 0 0 0.0470227867507653 0.04265973589070849 0 0 2 7 0 0 0 0 0 1179.4587986737988 1339.8445547893236 1829.8815329368053 1670.5277393386993 1323.8526924100488 26.116612314637823 27.893130977962304 34.465782367329915 33.88848827938919 28.54866150953834 0.3512296056758908 -0.23992292259874776 0.18987460689531357 -0.22835279150391088 0.18618227121799938 2 6 20.048069999999996 33.17193 +0399_00003 11.993427016118321 15.99491766211641 -0.34690178604864574 0.17915678050355277 5.17989703762653 9.034695900931846 0.3 1.056 163.21669690222066 0 3 2.34 8 8 12 1 25 0 0 1.0149999999999988 1.0302249999999975 53.2088 0 1 1 1 1 0 0 0 1 0 0 0 0.17841846108339232 54 202 15 23.353011038843853 1.9460842532369877 5.194760984546387 2.5119332884587564 2.6828276960876303 4.584962500721156 29.1 0.75 0.42857142857142855 0.33333333333333337 1.9144534938893847 2.6207413942088964 0 6.083643418932058 5.885267084809706 0 2.381101577952299 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2 0 0 0 0 5 1 0 0 1 1 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 10.083333333333334 4.888888888888889 2.7777777777777777 0.3 493.02 0.5 127 8.974691494688164 5.753218857624056 4.642739027408409 3.934918959834057 2.496350855831647 1.671807069193636 0.7491334135702086 0.4463839834155876 7.372349905601619 4.019508286134143 2.7406391449774143 1.8846026133480298 0.9835136279091709 0.5705158115376454 0.2182763462570863 0.1075033887507382 1.7067796363998444 2.1434350340293435 2.4814651467361535 0.6102199036066792 0.6355776299157515 0.6130506500822542 0.5948190167920578 0 0.23230780835289197 0 0.2865964657296187 0 0.049104637582399135 0 0 0 0 0.10206207261596577 0.05892556509887897 0 0 0 0.032075014954979206 0.016037507477489603 0 0 0 6 1 1 1 0 0 626.9064157003176 679.906834866577 832.9663581262209 760.5236885655519 524.6316571530763 13.134449336817427 12.664455843493457 15.996547820626022 16.715919461644756 12.328639797758587 0.19623885448324235 -0.06970295511036141 -0.06937979732280596 0.06895313834800157 -0.02862257290984971 1 2 15.829690999999997 28.170309 +0399_00004 11.998999999999988 16.00253490390197 -0.37811489453874647 0.36045153203458236 3.4768997809141675 8.72133150077345 0.5384615384615384 0.3859999999999999 324.289861113017 0 5 1.7899999999999996 14 15 25 1 39 0 0 0.2930999999999999 0.08590760999999995 79.04769999999999 0 3 1 3 1 0 0 2 1 0 0 0 0.32933569824413034 118 1396 29 46.77735677904023 2.033798120827836 29.515442940655916 16.526808478586283 12.988634462069626 5.643856189774724 106.74000000000001 1 0.5 0 0 0 0 8.437662179741114 8.809642297711315 0 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20,56,81,96,134,138,145,151,153,155,159,163,171,172,178,183,207,219,229,231,245,250,282,292,312,347,390,394,421,424,487,498,508,544,550,561,620,626,635,640,665,666,668,676,687,723,727,733,741,762,778,779,862,886,897,909,923,927,942,947,948,966,968,994 +0399_00035 4,13,15,42,52,74,88,89,93,95,117,134,145,150,151,180,193,199,245,268,298,311,347,384,404,422,442,461,465,490,508,515,534,549,571,575,576,578,606,656,681,683,700,705,716,748,772,778,781,782,786,813,833,858,859,871,892,899,941,948,968,973,1005,1011,1012,1013,1022 +0399_00036 4,15,26,42,44,46,74,89,95,105,119,134,175,193,203,245,250,252,347,392,399,404,422,442,461,469,471,483,508,512,515,522,534,549,569,574,576,586,589,608,626,630,632,656,657,681,683,705,711,728,748,778,791,799,804,813,855,858,863,866,908,948,950,968,987,1022 +0399_00037 15,26,35,71,89,111,134,143,144,153,171,189,196,204,206,217,233,244,245,256,260,265,282,286,341,347,350,352,423,424,425,435,461,467,485,488,497,499,508,521,523,524,526,534,538,545,549,557,580,594,618,626,643,651,656,658,666,670,686,689,696,704,711,713,717,719,726,744,763,771,780,799,812,819,832,853,855,859,863,869,878,883,885,894,895,903,906,916,936,937,938,947,948,964,970,974,981,987,993,994,1005,1015 +0399_00038 50,116,134,144,177,201,237,240,257,347,405,481,500,516,529,531,549,579,601,613,671,713,714,739,740,756,778,797,887,916,948,961,977 +0399_00039 15,26,105,134,144,153,162,176,207,218,222,237,250,259,260,309,347,350,417,505,519,549,550,626,647,666,670,682,687,724,731,757,778,783,788,812,847,855,905,925,929,948,968,980 +0399_00040 4,6,13,15,42,52,74,86,89,93,95,119,134,145,148,151,180,193,234,245,268,298,303,318,347,384,394,422,442,461,471,490,508,515,534,542,544,549,556,571,576,578,648,656,681,683,700,705,748,778,786,813,833,858,859,877,886,906,941,948,968,973,1005,1011,1012,1013,1022 +0399_00041 4,20,25,68,96,134,145,146,170,234,236,271,298,347,353,360,389,421,436,446,487,508,515,516,545,549,550,555,589,609,626,640,705,727,749,778,867,873,897,898,948,955,968,972,999,1011,1018,1019 +0399_00042 20,29,37,68,134,156,230,253,298,330,339,353,508,515,550,555,626,640,676,713,727,867,947,955,968 +0399_00043 8,19,95,96,100,130,134,155,174,207,245,272,418,432,450,478,487,503,508,524,550,603,654,660,662,710,714,716,780,786,797,802,897,948,965,968,1000 +0399_00044 4,13,15,42,44,46,74,88,89,93,95,117,134,150,193,199,245,252,298,311,347,392,404,422,442,461,465,508,515,522,534,549,575,576,578,586,606,630,656,681,683,700,705,716,748,772,778,781,782,786,813,858,863,871,892,899,941,948,968,987,1005,1011,1022 +0399_00045 1,12,15,20,26,29,55,60,68,89,129,134,158,222,251,275,276,285,299,315,325,336,350,390,395,467,492,493,499,515,550,566,567,625,626,640,641,676,716,730,733,769,772,799,830,836,873,879,883,908,936,947,948,958,964,968,1008,1011,1022 +0399_00046 20,26,38,57,62,77,81,84,89,94,96,128,134,145,153,233,245,270,295,327,338,366,406,421,422,487,492,499,508,516,522,524,550,575,581,588,589,626,642,648,677,702,727,767,773,807,817,843,853,876,887,901,948,968,1007,1014 +0399_00047 17,20,26,51,65,94,134,153,158,178,220,226,245,260,306,340,405,429,456,508,524,541,550,554,611,613,626,628,648,654,689,726,727,731,776,781,783,827,863,938,946,948,968,972,994,1020 +0399_00048 4,6,13,15,42,44,46,74,86,89,93,95,119,134,148,193,234,245,252,303,318,347,392,394,404,422,442,461,471,508,515,522,534,542,544,549,556,576,578,586,630,648,656,681,683,700,705,748,778,786,813,858,863,877,886,906,941,948,968,987,1005,1011,1013,1022 +0399_00049 9,15,20,26,62,89,94,96,115,134,145,153,175,178,190,207,231,237,270,284,296,318,347,361,371,397,408,415,421,456,461,487,505,508,516,524,544,550,588,589,612,626,647,663,664,673,677,721,727,729,741,752,764,772,776,777,786,801,802,827,851,863,902,935,948,968,969,994,1014 +0399_00050 1,12,15,20,26,42,43,87,134,198,243,326,347,380,408,413,461,487,498,499,508,516,520,532,539,550,570,705,719,727,759,781,782,785,812,824,839,861,946,948,963,968,970,973,998,1011,1012 +0399_00051 20,134,138,151,153,219,347,394,505,508,544,550,620,626,635,640,663,665,676,699,727,733,736,878,897,947,948,966,968,994 +0399_00052 14,34,48,63,116,129,134,153,186,220,260,267,286,299,330,339,347,350,356,367,393,405,421,437,451,458,464,505,506,508,515,542,549,550,560,580,585,596,615,650,662,664,669,681,710,724,744,778,787,797,805,812,819,848,889,924,928,929,939,947,948,968 +0399_00053 20,26,65,117,134,143,144,168,209,220,270,304,330,347,366,380,403,405,508,520,581,584,599,613,670,673,708,727,740,743,799,825,901,948,975,1016 +0399_00054 6,15,20,43,63,67,80,96,134,155,223,243,347,380,408,487,508,516,520,545,550,570,577,616,657,705,725,727,739,764,781,855,935,947,948,968,970,998,1011 +0399_00055 20,83,96,134,205,223,254,268,274,281,334,341,452,465,481,487,508,524,550,554,566,570,612,625,727,833,865,906,968,972,1006 +0399_00056 20,26,72,77,84,89,94,96,128,134,145,148,153,156,203,220,222,233,245,249,255,289,295,327,329,335,338,354,374,405,406,412,418,421,422,461,487,492,499,508,509,516,524,535,550,575,581,589,601,626,648,677,710,727,767,768,770,773,774,789,817,843,853,864,876,948,968,980,987,1007,1021 +0399_00057 15,26,35,47,71,89,134,143,144,153,170,171,189,196,206,233,239,244,245,256,260,265,282,286,320,341,347,350,352,353,425,435,461,467,488,499,508,523,524,526,534,538,545,549,580,594,603,618,621,626,651,656,658,670,689,696,704,707,711,713,717,719,744,763,771,780,799,812,819,853,855,859,863,869,883,885,894,895,903,906,916,936,937,938,947,948,949,961,964,970,973,974,981,987,990,994,1015 +0399_00058 20,24,49,98,134,136,144,207,217,278,350,508,516,530,536,550,599,647,659,670,720,727,779,802,843,870,883,912,926,948,968,1011 +0399_00059 3,9,15,24,26,31,35,47,55,56,71,80,89,114,120,123,128,134,144,153,155,156,167,186,197,201,207,215,220,225,241,244,245,254,260,262,265,278,309,315,320,325,331,333,339,341,346,347,348,350,358,361,385,421,424,435,447,452,461,467,499,504,506,508,512,514,531,534,540,547,549,555,556,578,591,607,608,626,631,649,651,656,658,661,670,678,688,696,700,719,724,727,728,746,753,767,768,780,791,794,797,818,819,821,836,849,850,855,866,869,883,890,894,896,911,931,936,948,949,951,957,964,968,974,994,1015 +0399_00060 20,62,134,138,151,153,219,229,245,265,347,394,430,473,508,544,550,592,620,626,635,640,665,676,727,733,879,897,947,948,966,968,994 +0399_00061 66,86,134,153,220,245,256,310,347,405,425,433,442,445,455,487,500,508,524,539,549,592,594,609,748,773,778,780,795,809,811,820,854,876,900,915,947,948,954,1019 +0399_00062 14,28,50,58,134,144,153,168,201,231,237,240,257,347,405,435,468,516,531,549,582,591,613,671,676,714,739,740,778,916,918,948,961,977,994,1000 +0399_00063 15,16,20,26,49,64,73,86,89,98,122,134,152,153,182,190,207,212,220,230,260,273,304,347,348,370,420,461,487,493,499,508,511,520,524,544,549,563,579,612,626,640,671,680,719,722,727,754,762,767,795,798,802,819,834,848,850,858,874,883,885,886,936,948,959,968,974,986,987,988,989,1007 +0399_00064 13,20,52,60,95,134,153,182,207,220,261,300,308,332,338,347,367,406,407,411,413,480,487,508,549,550,607,670,717,727,781,802,827,832,837,863,896,898,907,948,968,1001 +0399_00065 15,20,24,39,58,75,77,83,89,94,95,110,120,134,153,180,207,216,220,231,235,251,254,260,298,299,318,319,324,340,347,390,391,441,452,464,477,480,502,508,511,512,525,540,541,577,626,680,727,762,766,767,779,783,802,814,819,821,863,899,904,915,923,928,936,937,948,953,957,964,968,979,994,1008 +0399_00066 9,12,20,35,39,42,62,84,94,107,134,141,145,148,151,152,153,178,180,197,207,225,231,236,254,262,282,314,319,324,347,362,390,396,398,445,469,479,480,481,491,497,508,511,529,552,608,626,638,640,646,667,704,705,727,762,773,775,777,778,779,802,826,832,868,876,912,913,948,977,994,1017 +0399_00067 20,22,94,96,107,134,145,153,167,207,263,298,365,369,378,390,421,434,487,508,515,516,517,550,555,626,647,649,727,777,781,802,848,897,898,903,948,962,968,1006,1011 +0399_00068 20,22,75,94,107,115,123,126,134,207,260,263,347,349,350,378,421,505,508,515,517,549,550,577,606,626,647,651,708,727,735,778,802,812,820,822,849,948,962,968,1001 +0399_00069 10,15,26,35,47,71,89,134,143,144,153,167,171,189,196,244,245,256,260,265,282,286,320,340,341,347,352,353,425,435,453,461,467,488,496,499,501,508,523,524,526,534,538,545,549,580,594,603,618,621,626,651,656,658,670,672,689,696,704,707,711,713,717,719,744,763,771,775,780,812,819,853,855,859,863,869,883,885,894,895,903,906,936,937,938,947,948,961,964,970,974,981,987,990,992,994,1015 +0399_00070 20,37,70,75,134,136,220,243,260,288,325,347,367,421,441,465,466,508,515,516,520,570,727,775,806,841,915,939,948,968,970,998,1011,1015 +0399_00071 10,15,26,35,47,52,71,89,105,130,134,143,144,153,168,170,171,185,189,196,201,206,233,239,244,245,251,256,259,260,265,280,282,286,288,298,313,341,342,347,350,352,382,415,425,430,435,437,461,466,467,488,499,508,523,524,526,530,533,534,538,545,549,580,584,594,618,626,639,651,656,658,670,679,689,696,704,711,713,717,719,744,763,771,776,780,799,812,819,821,852,853,855,863,867,869,883,885,894,895,903,906,916,925,936,937,938,947,948,961,964,970,974,981,987,990,994,1015 +0399_00072 1,15,20,26,29,68,77,89,104,134,158,214,222,237,245,251,276,292,315,325,336,350,400,467,492,493,499,508,515,550,566,567,586,626,640,666,676,703,716,726,733,757,769,772,782,783,830,879,908,947,948,951,968,1008,1011,1014,1022 +0399_00073 15,20,26,49,64,71,73,86,89,98,134,153,182,187,190,207,212,220,227,230,245,273,304,333,347,348,370,372,420,461,487,499,508,511,520,524,544,549,563,612,626,640,671,680,719,722,727,754,762,767,795,798,802,819,834,839,848,850,858,864,885,886,894,913,936,948,959,968,974,977,982,986,987,988,989 +0399_00074 20,31,38,68,80,81,96,106,134,181,185,211,223,241,251,300,320,331,337,347,356,367,397,405,408,413,420,437,442,486,487,508,510,515,525,530,548,549,550,571,580,610,618,686,705,727,728,732,733,754,758,807,809,814,835,841,850,862,905,909,911,925,948,960,968 +0399_00075 1,14,15,20,26,29,51,68,89,101,134,140,158,161,209,216,222,240,251,267,276,288,315,325,336,350,448,453,467,492,493,499,515,522,550,566,567,577,601,626,640,656,676,716,733,769,772,830,850,855,879,908,909,947,948,968,984,1008,1009,1011,1014,1022 +0399_00076 20,54,62,134,138,151,153,219,265,345,347,391,394,430,508,544,550,620,626,635,640,665,676,727,733,778,805,826,865,879,897,947,948,966,968,994 +0399_00077 20,105,134,153,294,387,393,420,550,577,620,626,635,640,676,679,733,796,897,947,948,966,968,994 +0399_00078 15,26,29,52,60,62,72,96,107,134,153,160,180,190,222,237,241,245,270,272,281,322,335,336,340,365,405,409,421,451,459,470,487,508,524,540,543,548,550,585,603,652,654,658,662,666,687,713,714,718,746,759,772,778,786,794,826,827,855,874,885,889,936,940,948,955,958,963,968,985,994,1016 +0399_00079 1,10,15,17,89,103,132,134,182,217,237,245,260,289,301,309,325,353,363,368,394,417,446,452,461,508,515,529,534,554,566,597,626,630,634,640,656,661,668,676,679,683,688,723,762,763,772,775,876,885,927,947,948,968,985,987,1009,1017,1022,1024 +0399_00080 1,12,15,26,59,60,85,86,89,134,146,149,158,222,236,260,276,285,315,325,336,347,350,369,426,449,454,492,493,499,508,515,550,563,566,567,568,585,609,618,626,635,676,696,698,716,733,763,769,772,787,795,812,830,908,936,948,954,968,972,996,1011,1022 +0399_00081 3,8,15,20,43,62,146,153,175,237,265,306,349,436,508,522,524,534,665,727,788,873,915,919,948,954,994 +0399_00082 20,62,69,72,78,91,94,96,103,107,114,134,144,153,160,168,207,218,241,242,243,270,272,281,322,326,330,335,336,405,413,434,461,467,470,487,508,524,530,540,543,548,550,603,626,630,652,654,659,662,670,672,714,727,728,746,759,778,794,802,826,830,885,936,948,963,968,994,1016 +0399_00083 14,28,58,75,134,144,153,191,237,240,292,399,405,435,468,516,531,580,600,613,615,676,689,714,739,740,915,917,918,948,953,961,977,994,1000,1015 +0399_00084 1,15,26,59,77,86,89,104,134,146,149,158,214,222,236,237,245,260,276,292,315,325,336,347,350,369,400,426,492,493,499,508,515,550,566,567,568,585,586,609,626,635,666,696,703,716,726,733,757,769,772,782,783,787,795,812,830,908,948,951,968,972,1011,1014,1022 +0399_00085 47,70,96,134,145,153,194,245,256,310,330,347,357,372,374,378,381,405,411,421,429,442,449,452,487,505,508,509,524,530,550,551,564,572,576,599,633,638,659,700,763,784,808,820,821,854,943,948,954,957,968,994 +0399_00086 20,153,198,207,256,264,324,343,347,372,378,398,401,408,479,487,505,508,511,544,549,640,663,701,727,748,752,754,762,777,790,795,800,820,863,915,948,954,967,994 +0399_00087 5,9,12,13,20,35,39,62,84,94,107,128,134,141,145,148,151,152,153,178,180,183,197,207,225,231,236,262,282,289,314,319,324,347,362,390,396,398,399,445,469,479,480,481,497,508,511,520,529,552,556,608,625,626,638,640,646,704,727,762,773,775,777,778,779,802,826,832,868,912,948,977,994,1017 +0399_00088 20,68,90,96,128,134,145,193,230,260,277,298,347,353,421,456,487,505,508,515,516,549,550,555,626,640,727,778,812,897,898,948,955,968,971,972,973,1011,1018 +0399_00089 15,89,96,134,139,145,203,220,221,222,260,381,387,405,419,421,451,487,496,515,516,530,531,546,550,589,613,648,772,824,880,907,916,932,948,958,968,971,988,999,1003,1013 +0399_00090 59,69,74,86,96,134,135,146,153,220,245,256,257,272,284,314,329,330,345,347,405,422,433,442,455,487,500,508,524,549,550,592,596,603,609,654,665,714,718,746,748,795,820,872,915,917,948,954,968,984 +0399_00091 14,15,20,26,48,89,97,119,134,148,174,212,214,220,222,225,229,239,245,288,300,308,313,347,357,380,399,420,467,469,488,492,494,499,507,508,513,518,521,548,551,567,568,571,619,649,662,715,724,727,731,746,762,767,772,778,848,853,886,898,945,948,949,968,1014,1022 +0399_00092 14,15,20,26,47,56,88,89,134,148,174,186,211,212,214,222,245,260,272,288,300,308,347,357,360,380,399,492,499,508,513,518,559,566,567,568,619,630,651,656,699,724,727,746,762,764,772,778,782,788,825,830,848,886,898,916,928,938,942,945,948,964,968,1014,1022 +0399_00093 14,15,20,26,48,58,89,97,119,134,139,148,165,176,207,214,220,222,225,239,245,256,288,301,308,313,347,357,380,399,411,422,469,488,492,494,499,507,508,513,518,521,540,548,551,567,568,571,593,649,662,715,727,731,751,762,767,772,853,875,886,898,903,909,931,948,962,968,1014,1022 +0399_00094 20,24,49,94,107,134,139,153,197,207,263,270,281,308,350,378,508,517,550,558,588,611,626,647,651,727,744,790,802,948,968,989 +0399_00095 9,46,134,153,201,207,220,230,247,256,260,271,347,405,407,411,429,442,449,505,515,518,564,586,613,616,646,686,707,725,750,763,779,802,808,820,932,948,954,968,988,994 +0399_00096 16,33,134,153,220,224,230,247,256,260,311,347,375,405,407,449,450,460,487,515,549,564,613,616,625,626,670,686,726,740,795,820,852,893,898,910,922,948,954,968,970,988,994 +0399_00097 20,91,94,101,118,134,144,153,219,220,221,226,260,305,315,335,347,359,367,430,479,492,508,515,542,550,626,670,686,705,727,772,778,783,800,802,845,857,889,899,940,948,968,977,999,1001,1012 +0399_00098 15,19,47,56,96,109,134,144,145,177,180,186,207,208,219,233,245,246,259,266,267,289,316,326,332,338,421,432,461,471,487,508,524,531,550,572,592,612,655,731,773,802,899,943,948,968,977,1023 +0399_00099 1,38,45,46,51,80,83,96,109,134,145,153,161,207,230,256,260,267,292,302,311,338,341,347,356,392,405,417,421,487,511,550,575,580,585,587,605,670,686,727,728,760,800,802,812,871,883,946,948,968,979,990 +0399_00100 9,15,20,26,45,54,62,79,80,85,89,94,98,104,134,149,153,193,199,209,240,243,244,267,270,282,283,306,334,353,412,456,461,492,499,508,515,573,589,601,612,626,640,715,727,746,767,772,778,784,786,797,817,826,829,872,941,948,963,968,977,994,1009,1013,1022 +0399_00101 3,13,15,18,20,24,32,53,58,75,83,89,90,120,134,144,153,176,180,215,216,223,226,245,246,252,260,270,287,297,298,305,317,318,324,347,376,452,453,461,464,508,511,534,540,585,603,626,637,711,727,762,767,797,814,818,843,857,869,883,899,923,936,948,956,957,964,968,977,979,990,994,1008 diff --git a/processed_data/0399/0399_fingerprints_ecfp6_isomeric_success.tsv b/processed_data/0399/0399_fingerprints_ecfp6_isomeric_success.tsv new file mode 100644 index 000000000..96817d3a6 --- /dev/null +++ b/processed_data/0399/0399_fingerprints_ecfp6_isomeric_success.tsv @@ -0,0 +1,102 @@ +id bits.on +0399_00001 20,134,136,278,317,451,464,508,516,530,550,620,626,640,659,676,681,727,733,762,777,785,947,948,960,968 +0399_00002 33,56,133,134,146,149,162,172,201,236,321,322,405,461,481,487,508,516,531,532,550,580,585,598,605,617,716,717,770,797,809,862,887,907,968,987 +0399_00003 20,79,96,115,134,145,203,207,298,313,410,421,483,487,508,516,550,553,727,802,881,897,898,931,948,968,990,994,998 +0399_00004 14,15,35,57,63,65,89,93,105,111,134,138,153,156,175,219,227,245,250,259,298,309,310,347,354,364,381,417,425,453,454,461,508,524,534,539,552,598,605,619,624,626,642,643,657,663,673,676,681,692,748,774,776,837,843,850,863,926,968,980,989,994,1008,1023 +0399_00005 15,17,20,23,26,46,51,57,65,66,94,134,148,153,158,175,227,233,245,265,299,340,356,377,393,405,436,456,508,524,554,575,580,607,611,613,622,626,641,648,654,662,689,727,745,770,783,827,863,931,938,946,948,951,968,972,994,1009,1012 +0399_00006 62,87,96,134,141,145,153,207,230,270,363,421,481,487,550,558,588,676,802,917,948,968,989 +0399_00007 2,4,15,26,36,39,73,78,89,108,134,139,153,167,212,220,245,270,326,440,450,461,483,499,508,515,538,573,580,626,635,649,689,706,729,750,767,799,819,825,828,835,860,911,922,936,948,968,974,1007,1016 +0399_00008 14,28,36,58,103,110,134,144,153,188,230,240,245,257,321,359,363,405,411,427,506,508,516,615,662,668,748,821,830,881,948,965,994 +0399_00009 15,57,134,138,156,175,245,250,259,267,268,298,309,354,378,385,417,425,453,461,497,508,524,539,552,575,605,624,626,642,657,663,676,678,681,748,776,850,926,968,989,1008,1012 +0399_00010 15,24,87,91,96,134,141,153,185,207,270,278,281,290,422,445,461,481,496,515,550,642,768,797,802,873,910,917,927,948,968,973,989,1012 +0399_00011 5,15,24,91,134,153,185,189,207,270,278,279,281,286,290,363,400,422,445,461,515,516,550,642,768,797,802,806,873,910,948,968,973,989,994,998,1012 +0399_00012 62,96,134,145,153,207,230,270,421,472,487,516,550,558,585,588,592,594,635,802,948,953,968,989,994,998,1020 +0399_00013 20,55,61,111,112,243,259,323,347,508,516,570,604,617,645,655,698,727,762,777,787,915,948,957,970,998,1015 +0399_00014 1,15,20,41,62,89,111,115,153,160,168,206,207,218,221,284,299,303,324,345,347,379,390,416,455,461,477,485,498,500,508,516,524,554,562,569,603,606,626,645,662,666,686,687,699,710,719,727,739,776,797,802,810,843,850,866,887,915,936,948,959,964,974,994,1008,1015 +0399_00015 4,44,104,134,153,161,164,234,254,270,328,347,368,393,405,415,437,481,503,515,541,549,551,580,613,652,675,678,705,706,713,719,733,744,778,803,819,887,944,948,961,968,987,1000 +0399_00016 1,85,127,134,146,162,172,184,201,209,220,236,255,258,259,276,329,405,424,425,481,490,493,495,508,532,550,609,617,626,716,773,843,860,862,887,934,948,968,987 +0399_00017 15,63,66,96,101,111,134,140,141,144,146,148,175,178,190,220,283,298,312,350,394,405,414,425,479,487,496,503,506,513,524,529,536,550,596,615,662,686,691,773,776,786,797,845,849,872,892,893,931,934,943,948,968,970,978,984,1016,1019,1022 +0399_00018 15,24,58,91,134,149,153,185,207,251,270,278,279,281,290,304,363,400,411,422,445,455,461,515,516,550,642,768,797,802,873,910,948,954,968,973,989,994,1012,1019 +0399_00019 47,96,120,134,145,204,213,220,229,245,266,302,392,421,425,459,481,487,508,524,550,572,588,603,610,678,686,722,887,935,943,948,968,1000 +0399_00020 9,20,133,134,146,149,162,172,184,201,220,236,260,405,418,461,481,508,515,516,531,532,550,598,613,617,716,717,722,770,809,844,862,887,907,910,916,948,968,988 +0399_00021 20,37,51,91,96,134,140,141,146,148,197,230,278,300,347,350,405,407,482,487,503,506,508,516,549,550,596,609,615,626,662,696,727,786,797,842,872,875,948,968,970 +0399_00022 12,133,134,146,149,162,167,172,188,201,220,236,260,281,337,354,405,461,481,508,513,516,532,550,617,675,716,717,770,809,830,862,887,900,948,968,969,980 +0399_00023 14,28,33,53,58,103,110,134,144,153,193,207,230,245,257,321,352,363,405,411,427,506,508,516,552,615,662,668,669,671,722,748,802,830,948,965,994,1018 +0399_00024 15,20,89,94,95,96,99,118,134,145,151,185,212,266,272,298,307,345,347,355,359,394,421,445,460,466,478,487,508,524,550,551,580,626,653,677,686,692,709,714,727,729,762,772,849,877,886,897,898,933,948,964,968 +0399_00025 15,20,51,73,89,95,96,110,134,138,145,151,154,212,262,272,292,298,345,347,355,382,387,394,421,422,487,508,516,520,534,550,551,625,693,714,717,727,762,772,784,849,892,897,898,904,928,964,968 +0399_00026 20,115,153,186,220,248,256,339,347,366,416,442,487,508,516,549,570,727,748,769,795,820,915,948,954,957,979,983,998 +0399_00027 15,20,89,95,96,99,118,134,145,151,212,266,272,298,300,307,310,345,347,352,355,359,394,401,421,430,445,466,478,487,508,524,549,550,551,580,651,686,692,709,714,727,746,762,772,828,849,886,897,898,933,948,964,968,1021 +0399_00028 81,96,134,136,141,146,148,154,207,350,405,422,438,445,472,487,503,506,550,569,589,596,615,662,720,744,773,786,797,800,867,872,883,891,955,968 +0399_00029 1,20,31,68,94,96,134,166,181,211,217,283,353,456,487,508,550,626,640,675,727,928,968 +0399_00030 15,20,89,95,96,134,145,151,154,196,212,218,224,237,272,298,300,310,320,345,347,352,355,394,401,421,443,452,487,508,549,550,551,563,570,598,640,662,670,673,714,717,727,738,762,772,849,897,898,948,964,968,1021 +0399_00031 14,28,58,103,110,134,144,153,230,245,257,321,329,363,384,405,411,427,450,506,508,516,615,662,668,703,714,739,748,830,908,948,961,965,977,991,994 +0399_00032 15,20,24,64,94,134,153,158,245,270,290,322,340,441,445,456,461,508,515,524,529,554,587,611,626,642,648,654,674,689,690,708,727,760,783,827,863,887,910,931,938,946,948,968,973,977,994,1006,1012 +0399_00033 15,20,89,95,96,99,118,134,145,151,153,172,212,266,272,296,298,307,345,347,355,359,394,401,421,430,445,466,478,487,505,508,524,544,550,551,580,623,651,663,686,692,709,714,727,762,772,791,805,828,849,886,897,898,933,948,964,968,994 +0399_00034 20,134,138,151,168,173,300,347,394,508,549,550,620,626,635,640,676,727,733,840,897,947,948,966,968,1004 +0399_00035 4,9,13,15,42,52,55,74,82,89,93,95,134,145,151,180,193,245,268,298,347,384,413,422,442,457,461,490,508,515,534,549,571,575,576,578,598,637,656,681,683,686,700,705,748,772,778,781,782,786,796,813,833,858,859,927,937,941,948,964,968,973,1005,1011,1012,1013,1022 +0399_00036 4,15,26,42,44,46,66,74,89,95,119,134,159,175,193,203,245,252,261,310,347,392,399,404,422,442,461,469,471,505,508,512,515,522,525,534,549,574,576,586,608,619,626,630,656,657,673,678,681,683,705,728,740,748,763,776,778,791,804,813,855,858,863,948,968,987,1022 +0399_00037 15,24,26,40,50,77,89,92,103,109,111,113,118,134,144,153,155,165,173,174,180,199,200,211,223,225,237,244,245,249,260,263,282,303,327,347,355,362,367,373,380,391,393,404,406,408,422,424,425,433,461,467,468,473,488,493,499,508,524,534,545,548,549,554,557,579,590,597,606,612,626,666,670,686,696,704,719,723,726,734,780,819,832,851,854,855,869,888,906,919,936,948,962,963,964,974,983,984,985,994,1012 +0399_00038 50,116,134,144,177,201,237,240,257,347,405,481,500,516,529,531,549,579,601,613,671,713,714,739,740,756,778,797,887,916,948,961,977 +0399_00039 15,26,105,134,144,153,162,176,207,218,222,237,250,259,260,309,347,350,417,505,519,549,550,626,647,666,670,682,687,724,731,757,778,783,788,812,847,855,905,925,929,948,968,980 +0399_00040 4,6,13,15,42,52,74,86,89,93,95,119,134,145,148,151,180,193,234,245,268,298,303,318,347,384,394,422,442,461,471,490,508,515,534,542,544,549,556,571,576,578,648,656,681,683,700,705,748,778,786,813,833,858,859,877,886,906,941,948,968,973,1005,1011,1012,1013,1022 +0399_00041 4,20,25,68,96,134,145,146,170,234,236,271,298,347,353,360,389,421,436,446,487,508,515,516,545,549,550,555,589,609,626,640,705,727,749,778,867,873,897,898,948,955,968,972,999,1011,1018,1019 +0399_00042 20,29,37,68,134,156,230,253,298,330,339,353,508,515,550,555,626,640,676,713,727,867,947,955,968 +0399_00043 8,19,95,96,100,130,134,155,174,207,245,272,418,432,450,478,487,503,508,524,550,603,654,660,662,710,714,716,780,786,797,802,897,948,965,968,1000 +0399_00044 4,9,13,15,42,44,46,55,74,82,89,93,95,134,193,245,252,298,347,392,404,413,422,442,457,461,508,515,522,534,549,575,576,578,586,598,630,637,656,681,683,686,700,705,748,772,778,781,782,786,796,813,858,863,927,937,941,948,964,968,987,1005,1011,1022 +0399_00045 1,15,26,29,39,60,68,85,89,92,116,134,171,201,222,251,257,276,285,294,315,325,398,415,467,482,494,499,515,550,557,566,591,621,626,634,640,648,676,727,733,748,769,772,811,828,830,879,908,936,939,947,948,963,964,968,979,993,1022 +0399_00046 15,20,24,26,59,62,81,82,84,89,94,96,128,134,145,153,192,245,270,311,351,366,371,396,421,487,492,499,508,516,522,524,547,550,588,593,603,624,626,636,677,702,727,743,766,768,773,807,833,851,887,901,904,948,968,1002,1007 +0399_00047 17,20,26,51,65,94,134,153,158,178,220,226,245,260,306,340,405,429,456,508,524,541,550,554,611,613,626,628,648,654,689,726,727,731,776,781,783,827,863,938,946,948,968,972,994,1020 +0399_00048 4,13,15,42,44,46,74,89,93,95,114,119,134,193,226,234,238,245,252,318,347,392,404,422,425,435,442,443,461,471,485,508,515,516,522,534,549,576,578,586,630,656,681,683,700,704,705,747,748,778,786,813,858,863,877,941,948,968,987,999,1001,1005,1011,1022 +0399_00049 13,15,20,24,56,62,65,89,93,94,96,123,134,145,153,175,178,190,207,231,237,270,284,307,311,347,367,371,397,408,415,421,431,477,487,502,505,508,513,516,523,524,540,544,550,569,588,626,642,645,663,669,677,686,727,772,776,786,802,814,827,851,863,906,921,935,948,968,994 +0399_00050 1,12,15,20,26,42,43,87,134,198,243,326,347,380,408,413,461,487,498,499,508,516,520,532,539,550,570,705,719,727,759,781,782,785,812,824,839,861,946,948,963,968,970,973,998,1011,1012 +0399_00051 20,134,138,151,153,219,347,394,505,508,544,550,620,626,635,640,663,665,676,699,727,733,736,878,897,947,948,966,968,994 +0399_00052 14,34,48,63,116,129,134,153,186,220,260,267,286,299,330,339,347,350,356,367,393,405,421,437,451,458,464,505,506,508,515,542,549,550,560,580,585,596,615,650,662,664,669,681,710,724,744,778,787,797,805,812,819,848,889,924,928,929,939,947,948,968 +0399_00053 20,26,65,117,134,143,144,168,209,220,270,304,330,347,366,380,403,405,508,520,581,584,599,613,670,673,708,727,740,743,799,825,901,948,975,1016 +0399_00054 6,15,20,43,63,67,80,96,134,155,223,243,347,380,408,487,508,516,520,545,550,570,577,616,657,705,725,727,739,764,781,855,935,947,948,968,970,998,1011 +0399_00055 20,83,96,134,205,223,254,268,274,281,334,341,452,465,481,487,508,524,550,554,566,570,612,625,727,833,865,906,968,972,1006 +0399_00056 15,20,24,26,59,84,89,94,96,103,128,134,145,156,192,203,220,222,245,249,255,289,311,335,351,354,371,374,396,405,412,418,421,461,464,487,492,499,508,509,516,524,535,547,550,593,601,603,624,626,636,677,701,710,727,766,768,773,774,789,826,833,851,864,904,948,968,980,987,1007,1021 +0399_00057 15,24,26,50,89,92,103,109,118,134,144,153,155,165,173,174,180,200,211,223,225,237,244,245,249,260,290,303,327,347,367,380,391,393,398,404,406,422,425,433,444,461,467,468,473,474,488,493,499,508,534,545,548,549,554,557,579,590,597,612,625,626,670,696,704,707,719,723,726,734,780,819,837,839,851,854,855,869,906,919,930,936,948,958,962,963,964,974,983,984,985,987,994,1021 +0399_00058 20,24,49,98,134,136,144,207,217,278,350,508,516,530,536,550,599,647,659,670,720,727,779,802,843,870,883,912,926,948,968,1011 +0399_00059 3,15,24,25,26,32,34,39,78,83,87,89,105,128,134,136,144,153,157,167,173,174,184,185,192,200,220,244,245,254,260,278,302,309,315,320,325,335,336,347,355,382,385,388,391,396,442,443,448,449,452,461,463,467,468,471,493,499,501,508,518,534,540,549,553,555,557,566,576,590,591,626,649,670,677,689,696,700,703,704,709,711,718,719,761,762,767,768,780,797,806,819,825,850,855,858,866,869,870,873,875,878,881,890,891,910,911,930,933,936,948,952,953,955,960,962,964,966,968,974,986,994,1007,1021 +0399_00060 20,62,134,138,151,153,219,229,245,265,347,394,430,473,508,544,550,592,620,626,635,640,665,676,727,733,879,897,947,948,966,968,994 +0399_00061 66,86,134,153,220,245,256,310,347,405,425,433,442,445,455,487,500,508,524,539,549,592,594,609,748,773,778,780,795,809,811,820,854,876,900,915,947,948,954,1019 +0399_00062 14,28,50,58,134,144,153,168,201,231,237,240,257,347,405,435,468,516,531,549,582,591,613,671,676,714,739,740,778,916,918,948,961,977,994,1000 +0399_00063 2,7,15,20,26,49,89,134,146,153,158,167,206,207,212,220,221,226,283,317,347,348,371,374,393,413,418,420,461,476,492,499,508,511,526,544,556,563,606,612,626,636,640,719,727,744,748,762,767,794,795,802,819,825,832,834,860,871,880,883,885,886,919,936,948,953,959,968,974,985,989,1003 +0399_00064 13,20,52,60,95,134,153,182,207,220,261,300,308,332,338,347,367,406,407,411,413,480,487,508,549,550,607,670,717,727,781,802,827,832,837,863,896,898,907,948,968,1001 +0399_00065 15,20,24,39,58,70,75,81,83,89,94,122,134,153,155,175,194,204,207,216,221,226,231,235,238,254,256,260,275,307,318,345,347,390,391,442,452,468,480,500,508,511,519,526,533,578,583,623,626,630,711,727,731,762,767,773,779,783,791,797,802,814,835,863,886,936,948,959,964,968,994,999,1008 +0399_00066 10,20,39,42,62,70,76,94,107,120,134,141,145,148,153,180,184,192,206,207,225,231,262,277,282,290,297,347,362,390,400,410,434,436,445,467,478,480,481,483,490,493,495,497,508,511,517,529,552,579,583,586,596,626,640,644,667,724,727,773,775,778,779,802,826,832,833,876,878,948,963,994,1017 +0399_00067 20,22,94,96,107,134,145,153,167,207,263,298,365,369,378,390,421,434,487,508,515,516,517,550,555,626,647,649,727,777,781,802,848,897,898,903,948,962,968,1006,1011 +0399_00068 20,21,94,107,115,123,126,134,136,207,257,260,307,347,349,350,421,505,508,515,549,550,553,555,577,606,626,647,651,708,727,735,778,802,812,820,849,879,948,968 +0399_00069 15,17,19,24,26,82,89,92,103,118,134,144,153,155,165,173,174,180,200,211,223,225,237,244,245,251,260,290,303,327,347,380,391,393,404,406,411,422,425,433,444,461,467,468,473,474,488,493,499,508,534,545,548,549,554,557,579,590,597,612,620,625,626,670,696,704,707,719,723,726,734,780,819,837,839,851,854,855,856,869,906,919,930,936,948,958,962,963,964,974,983,984,985,994,1021 +0399_00070 20,37,70,75,134,136,220,243,260,288,325,347,367,421,441,465,466,508,515,516,520,570,727,775,806,841,915,939,948,968,970,998,1011,1015 +0399_00071 15,24,26,50,52,89,92,103,105,109,118,130,134,144,153,155,165,168,173,174,180,200,211,223,225,237,244,245,249,259,260,272,280,288,298,303,313,327,331,332,347,366,367,380,382,391,393,398,404,406,422,425,430,433,444,461,466,467,468,473,488,493,499,508,533,534,545,548,549,554,557,569,572,579,584,590,597,612,626,639,670,679,696,704,719,723,726,734,776,780,795,819,837,851,852,854,855,867,869,898,906,919,925,936,948,962,963,964,974,983,984,985,987,994,1021 +0399_00072 1,15,26,29,68,85,89,92,109,134,149,159,222,245,251,254,257,276,297,315,325,348,398,400,415,420,467,472,477,496,499,508,515,550,566,586,601,621,626,634,640,648,676,703,733,769,772,811,830,841,879,908,939,947,948,968,1022 +0399_00073 2,15,20,26,30,49,75,89,134,146,153,158,167,207,212,220,221,243,283,317,329,347,348,371,393,396,406,413,418,420,461,476,492,499,508,511,526,544,556,557,563,566,569,612,626,636,640,662,719,727,748,762,767,794,795,802,819,825,834,851,860,871,880,883,885,886,936,948,953,959,968,974,982,989,1003 +0399_00074 20,31,38,68,80,81,96,106,134,181,185,211,223,241,251,300,320,331,337,347,356,367,397,405,408,413,420,437,442,486,487,508,510,515,525,530,548,549,550,571,580,610,618,686,705,727,728,732,733,754,758,807,809,814,835,841,850,862,905,909,911,925,948,960,968 +0399_00075 1,7,14,15,26,29,68,85,89,92,134,222,227,240,244,251,257,267,276,315,325,398,402,415,434,457,467,499,515,532,550,566,589,621,626,634,640,648,668,676,733,756,769,772,801,811,814,830,855,879,908,909,931,939,947,948,968,1002,1004,1009,1014,1022 +0399_00076 20,54,62,134,138,151,153,219,265,345,347,391,394,430,508,544,550,620,626,635,640,665,676,727,733,778,805,826,865,879,897,947,948,966,968,994 +0399_00077 20,105,134,153,294,387,393,420,550,577,620,626,635,640,676,679,733,796,897,947,948,966,968,994 +0399_00078 15,26,29,52,60,62,72,96,107,134,153,160,180,190,222,237,241,245,270,272,281,322,335,336,340,365,405,409,421,451,459,470,487,508,524,540,543,548,550,585,603,652,654,658,662,666,687,713,714,718,746,759,772,778,786,794,826,827,855,874,885,889,936,940,948,955,958,963,968,985,994,1016 +0399_00079 1,15,17,38,89,99,103,132,134,170,182,217,237,245,260,289,301,302,309,325,353,368,393,394,446,452,461,508,515,529,534,566,626,630,634,640,656,661,668,676,679,683,723,762,772,861,876,880,890,927,947,948,968,985,987,1009,1017,1022,1024 +0399_00080 1,5,15,26,31,49,59,60,78,85,86,87,89,131,134,146,149,222,236,257,260,276,285,315,325,347,370,398,415,499,508,515,529,545,550,566,568,585,608,609,621,626,634,635,648,653,672,696,733,748,769,772,787,795,811,812,830,892,908,936,945,948,968,972,1022 +0399_00081 3,8,15,20,43,62,146,153,175,237,265,306,349,436,508,522,524,534,665,727,788,873,915,919,948,954,994 +0399_00082 20,62,63,67,69,71,72,91,94,96,107,114,134,153,160,168,207,241,242,243,270,272,281,299,322,330,335,336,405,413,434,467,470,487,503,508,524,530,540,543,548,550,603,626,652,654,662,670,672,714,727,746,759,778,794,802,826,830,872,877,882,885,910,936,948,963,968,994,1016 +0399_00083 14,28,58,75,134,144,153,191,237,240,292,399,405,435,468,516,531,580,600,613,615,676,689,714,739,740,915,917,918,948,953,961,977,994,1000,1015 +0399_00084 1,15,26,59,85,86,89,109,134,146,149,159,222,236,245,254,257,260,276,297,315,325,347,348,398,400,415,420,472,477,496,499,508,515,529,545,550,566,568,585,586,601,609,621,626,634,635,648,696,703,733,769,772,787,795,811,812,830,841,908,948,968,972,1022 +0399_00085 47,70,96,134,145,153,194,245,256,310,330,347,357,372,374,378,381,405,411,421,429,442,449,452,487,505,508,509,524,530,550,551,564,572,576,599,633,638,659,700,763,784,808,820,821,854,943,948,954,957,968,994 +0399_00086 20,153,198,207,256,264,324,343,347,372,378,398,401,408,479,487,505,508,511,544,549,640,663,701,727,748,752,754,762,777,790,795,800,820,863,915,948,954,967,994 +0399_00087 10,13,20,39,62,70,76,94,107,129,134,141,145,148,153,180,183,184,192,206,207,225,231,262,277,282,290,297,347,362,390,399,410,434,436,445,467,478,480,481,483,490,493,495,497,508,511,517,529,552,556,577,579,586,596,625,626,640,644,724,727,766,773,775,778,779,802,826,832,833,948,963,994,1015,1017 +0399_00088 20,68,90,96,128,134,145,193,230,260,277,298,347,353,421,456,487,505,508,515,516,549,550,555,626,640,727,778,812,897,898,948,955,968,971,972,973,1011,1018 +0399_00089 15,89,96,134,139,145,203,220,221,222,260,381,387,405,419,421,451,487,496,515,516,530,531,546,550,589,613,648,772,824,880,907,916,932,948,958,968,971,988,999,1003,1013 +0399_00090 59,69,74,86,96,134,135,146,153,220,245,256,257,272,284,314,329,330,345,347,405,422,433,442,455,487,500,508,524,549,550,592,596,603,609,654,665,714,718,746,748,795,820,872,915,917,948,954,968,984 +0399_00091 12,14,15,20,26,72,85,88,89,134,140,148,161,165,219,220,222,231,239,245,283,313,316,347,357,358,364,380,399,411,423,436,444,453,469,494,499,508,513,518,568,600,625,629,649,662,703,727,746,755,758,762,767,772,778,801,822,838,853,886,948,968,1019,1022 +0399_00092 15,20,26,45,72,82,85,89,118,134,148,161,174,200,219,222,245,247,260,305,311,316,347,357,358,364,380,399,409,411,422,423,444,459,499,508,513,518,566,568,583,592,606,695,727,746,755,762,772,788,801,821,822,838,848,879,886,916,928,943,948,964,968,1019,1022 +0399_00093 14,15,20,26,58,72,85,88,89,94,134,140,148,161,165,213,220,222,231,239,241,245,313,316,347,352,357,358,380,397,399,404,436,453,469,494,499,508,513,518,540,568,593,610,629,630,649,662,663,703,705,727,740,755,758,762,767,772,778,800,801,833,853,886,891,909,948,968,1002,1019,1022 +0399_00094 20,24,49,94,107,134,139,153,197,207,263,270,281,308,350,378,508,517,550,558,588,611,626,647,651,727,744,790,802,948,968,989 +0399_00095 9,46,134,153,201,207,220,230,247,256,260,271,347,405,407,411,429,442,449,505,515,518,564,586,613,616,646,686,707,725,750,763,779,802,808,820,932,948,954,968,988,994 +0399_00096 16,33,134,153,220,224,230,247,256,260,311,347,375,405,407,449,450,460,487,515,549,564,613,616,625,626,670,686,726,740,795,820,852,893,898,910,922,948,954,968,970,988,994 +0399_00097 20,91,94,101,118,134,144,153,219,220,221,226,260,305,315,335,347,359,367,430,479,492,508,515,542,550,626,670,686,705,727,772,778,783,800,802,845,857,889,899,940,948,968,977,999,1001,1012 +0399_00098 15,19,47,56,96,109,134,144,145,177,180,186,207,208,219,233,245,246,259,266,267,289,316,326,332,338,421,432,461,471,487,508,524,531,550,572,592,612,655,731,773,802,899,943,948,968,977,1023 +0399_00099 1,38,45,46,51,80,83,96,109,134,145,153,161,207,230,256,260,267,292,302,311,338,341,347,356,392,405,417,421,487,511,550,575,580,585,587,605,670,686,727,728,760,800,802,812,871,883,946,948,968,979,990 +0399_00100 15,20,26,41,45,54,62,79,89,91,94,134,151,153,209,240,267,270,271,282,283,338,350,353,382,412,441,449,456,461,495,499,507,508,515,573,601,612,626,640,668,704,715,727,746,759,767,772,778,784,786,797,817,826,830,844,941,948,963,968,977,993,994,1000,1009,1022 +0399_00101 3,6,11,13,15,20,24,32,58,75,83,89,93,107,115,134,144,153,205,216,226,236,238,245,252,256,260,270,275,287,318,345,347,377,383,390,433,452,461,468,508,515,533,534,540,547,578,583,603,626,660,710,727,736,762,767,773,776,789,791,797,814,818,845,861,883,936,938,948,956,961,964,968,974,977,988,994,996,1008 diff --git a/processed_data/0399/0399_fingerprints_maccs_canonical_success.tsv b/processed_data/0399/0399_fingerprints_maccs_canonical_success.tsv new file mode 100644 index 000000000..c9b43f1a1 --- /dev/null +++ b/processed_data/0399/0399_fingerprints_maccs_canonical_success.tsv @@ -0,0 +1,102 @@ +id bits.on +0399_00001 92,110,113,117,127,131,133,135,139,143,151,152,154,156,157,158,159,160,161,162,163,164,165 +0399_00002 25,32,33,51,55,58,59,60,61,64,65,67,69,73,77,80,81,84,88,94,97,98,102,106,112,117,120,121,124,125,130,131,133,135,136,137,142,145,148,151,156,158,159,161,162,163,164,165 +0399_00003 93,95,149,151,152,154,156,158,160,161,162,163,164,165 +0399_00004 23,24,49,52,56,57,63,70,71,72,75,78,80,83,85,86,92,94,95,96,97,98,100,102,106,109,110,111,117,118,119,120,121,122,123,124,127,128,129,130,132,133,135,136,137,138,140,142,143,146,147,148,150,152,153,154,155,156,157,158,159,161,162,163,164,165 +0399_00005 25,38,62,65,75,77,79,80,82,85,86,89,91,97,98,100,104,105,106,111,113,114,118,120,121,122,123,125,127,129,131,133,135,136,137,138,139,142,143,144,145,146,147,148,150,151,152,153,154,155,156,157,158,159,160,161,162,163,164,165 +0399_00006 84,104,111,115,151,155,156,158,160,161,162,163,165 +0399_00007 16,19,22,50,53,57,66,72,76,82,89,90,91,96,98,99,104,105,109,112,115,116,120,127,128,129,131,132,137,138,139,140,143,145,146,149,150,152,153,154,155,157,159,160,163,164,165 +0399_00008 25,37,43,53,65,77,80,82,90,97,98,100,106,110,113,114,117,120,121,127,131,133,135,137,138,142,143,149,151,153,154,155,156,158,160,161,162,163,164,165 +0399_00009 23,24,49,52,56,57,63,70,71,72,75,78,83,92,94,95,96,97,100,102,106,109,110,111,117,119,120,121,122,123,124,127,130,132,133,135,136,137,138,140,142,143,146,147,148,150,152,153,154,156,157,158,159,161,162,164,165 +0399_00010 28,57,72,83,84,96,104,105,109,111,113,115,120,123,137,144,151,152,153,155,156,157,158,159,160,161,162,163,164,165 +0399_00011 28,57,72,83,93,96,104,105,109,111,113,115,116,120,123,137,144,149,151,152,153,155,156,157,158,159,160,161,162,163,164,165 +0399_00012 93,104,111,115,116,149,151,155,156,158,160,161,162,163,165 +0399_00013 23,24,47,71,78,79,81,88,93,94,95,102,106,110,117,119,123,124,126,141,142,149,151,154,156,157,158,159,160,161,164 +0399_00014 53,54,57,64,72,75,79,81,83,85,86,88,89,90,91,92,93,95,96,97,98,100,108,110,111,114,115,116,117,120,121,122,127,129,131,137,139,140,141,142,143,146,147,148,149,150,151,152,153,154,155,156,157,158,159,160,161,163,164,165 +0399_00015 25,38,53,65,72,77,80,84,89,90,93,98,106,113,120,121,125,126,127,131,133,135,137,141,142,143,144,145,146,149,150,151,152,155,156,157,158,159,160,161,162,163,164,165 +0399_00016 32,33,36,40,47,51,52,55,58,59,60,61,64,65,67,69,73,77,79,80,81,83,84,88,94,96,97,102,106,112,117,119,120,121,124,130,131,133,135,137,139,142,148,151,156,158,159,160,161,162,163,164,165 +0399_00017 19,36,38,47,62,75,77,78,79,80,81,83,85,86,88,93,96,98,100,105,111,115,116,118,119,120,121,122,129,133,135,137,138,142,144,145,147,148,149,151,153,156,158,160,161,162,163,165 +0399_00018 28,57,72,82,83,96,100,104,105,108,109,111,113,114,115,116,120,123,129,137,138,144,149,151,152,153,155,156,157,158,159,160,161,162,163,164,165 +0399_00019 52,62,65,75,79,80,83,84,92,93,94,95,96,97,110,113,117,120,121,122,124,127,133,135,137,142,143,144,148,149,150,151,154,156,158,160,161,162,163,164,165 +0399_00020 25,32,33,51,55,58,59,60,61,64,65,67,69,73,77,80,81,84,88,94,97,98,102,106,112,117,120,121,124,125,130,131,133,135,136,137,142,145,148,149,151,156,158,159,160,161,162,163,164,165 +0399_00021 23,25,43,65,77,79,83,93,96,97,105,106,110,117,120,121,123,126,131,133,135,137,142,151,154,156,157,158,159,160,161,162,163,164,165 +0399_00022 32,33,38,51,55,57,58,59,60,61,64,65,67,69,71,73,77,81,83,84,88,94,95,96,97,102,106,112,117,120,121,124,130,131,133,135,136,137,142,146,148,151,152,156,158,159,160,161,162,163,164,165 +0399_00023 25,37,43,53,65,74,77,80,82,97,98,100,106,110,113,114,117,120,121,127,131,133,135,137,141,142,143,149,151,153,154,155,156,158,160,161,162,163,164,165 +0399_00024 19,75,83,85,89,91,93,96,97,98,105,108,111,116,121,122,123,126,127,128,129,132,136,137,139,140,143,145,146,147,148,150,152,154,156,157,158,159,160,161,162,163,164,165 +0399_00025 19,49,83,84,89,90,91,96,97,98,104,105,111,121,123,126,127,128,129,132,136,137,140,143,145,146,147,150,151,152,154,156,157,158,159,161,162,163,164,165 +0399_00026 29,67,73,81,88,92,93,102,104,106,108,110,111,112,116,117,124,126,130,132,141,146,148,149,151,153,154,155,156,157,158,159,160,161,164 +0399_00027 19,75,83,85,89,93,96,97,98,105,108,111,116,121,122,123,126,127,128,129,132,136,137,140,143,145,146,147,148,149,150,152,154,156,157,158,159,160,161,162,163,164,165 +0399_00028 36,38,47,62,65,77,79,83,88,96,105,120,121,137,142,151,156,161,162,163,165 +0399_00029 53,89,113,123,127,131,139,143,144,146,150,152,154,157,159,162,163,164,165 +0399_00030 19,83,89,90,91,93,96,97,98,104,105,111,121,123,126,127,128,129,132,136,137,140,143,145,146,147,150,151,152,154,156,157,158,159,160,161,162,163,164,165 +0399_00031 25,37,43,53,65,66,74,77,80,82,97,98,100,106,110,112,113,114,117,120,121,127,131,133,135,137,141,142,143,149,151,153,154,155,156,158,160,161,162,163,164,165 +0399_00032 28,57,65,72,75,83,85,89,96,97,98,100,105,109,113,114,120,121,122,123,125,127,136,137,138,139,140,143,144,145,146,148,150,152,153,154,155,156,157,158,159,160,161,162,163,164,165 +0399_00033 19,75,83,85,89,93,96,97,98,105,108,109,111,114,116,121,122,123,126,127,128,129,132,136,137,140,143,145,146,147,148,149,150,152,153,154,155,156,157,158,159,160,161,162,163,164,165 +0399_00034 20,72,89,90,91,102,104,108,109,112,113,118,123,124,125,126,127,128,129,130,131,132,136,138,139,140,143,145,146,147,148,149,152,153,154,155,157,159,160,162,163,164,165 +0399_00035 57,83,89,93,96,98,101,105,109,113,118,120,123,125,126,127,132,136,137,138,140,143,144,145,146,147,152,153,154,157,159,160,162,163,164,165 +0399_00036 57,66,72,83,89,93,96,98,99,101,105,112,113,120,123,125,126,127,132,136,137,139,140,143,144,145,146,147,152,154,157,159,160,162,163,164,165 +0399_00037 54,57,66,72,74,75,85,86,89,90,91,93,95,97,98,100,104,108,111,112,114,115,116,120,121,122,123,126,127,131,132,133,137,139,140,141,142,143,145,146,148,149,150,152,153,154,155,156,157,158,159,160,161,163,164,165 +0399_00038 25,37,53,65,66,74,77,80,84,93,97,98,106,110,112,113,117,120,121,126,127,131,133,135,137,141,142,143,149,151,156,157,158,160,161,162,163,164,165 +0399_00039 66,74,85,86,90,91,93,97,100,104,112,113,115,118,122,126,127,128,129,132,139,141,143,145,147,148,149,152,153,155,157,158,159,160,161,162,163,164,165 +0399_00040 57,83,89,93,96,98,99,101,105,109,113,120,123,125,126,127,132,136,137,140,143,144,145,146,147,152,153,154,157,159,160,162,163,164,165 +0399_00041 39,40,48,51,55,58,59,60,61,64,67,69,73,81,88,89,93,102,106,112,113,124,125,126,127,130,131,136,139,140,143,144,145,146,148,150,152,154,157,159,160,162,163,164,165 +0399_00042 53,89,113,125,127,131,139,140,143,144,145,146,150,152,154,157,159,162,163,164,165 +0399_00043 33,36,55,58,60,61,67,69,73,74,75,77,80,81,88,89,92,94,97,98,102,105,106,110,112,117,120,121,122,124,127,130,135,136,137,142,143,144,145,146,148,149,150,151,154,156,158,159,160,161,162,163,164,165 +0399_00044 57,83,89,93,96,98,101,105,109,113,118,120,123,125,126,127,132,136,137,140,143,144,145,146,147,152,153,154,157,159,160,162,163,164,165 +0399_00045 54,66,72,90,91,96,104,105,108,112,113,115,116,118,127,128,129,131,132,139,143,144,145,146,147,150,152,157,159,160,162,163,164,165 +0399_00046 8,11,19,36,47,66,74,79,81,83,85,88,92,95,96,97,104,105,110,111,112,117,120,121,122,123,127,131,132,133,136,137,139,140,142,143,146,148,149,150,151,154,155,156,157,158,159,160,161,162,163,164,165 +0399_00047 38,65,75,77,85,89,97,98,100,105,113,114,120,121,122,123,125,127,136,137,139,142,143,144,145,146,148,149,150,152,153,154,155,156,157,158,159,160,161,162,163,164,165 +0399_00048 57,83,89,93,96,98,99,101,105,113,120,123,125,126,127,132,136,137,140,143,144,145,146,147,152,154,157,159,160,162,163,164,165 +0399_00049 75,79,83,85,90,91,92,95,96,100,104,108,109,110,111,114,117,118,121,122,123,126,128,131,136,137,138,139,140,142,146,147,148,149,150,151,153,154,155,156,157,158,159,160,161,162,163,164,165 +0399_00050 23,57,66,72,74,83,93,96,105,106,110,112,113,115,117,123,126,127,132,137,141,143,144,146,149,151,152,154,156,157,158,159,160,161,162,163,164,165 +0399_00051 109,113,114,123,126,127,139,143,146,152,153,154,155,157,159,160,162,163,164,165 +0399_00052 47,51,59,60,61,64,65,67,73,77,79,81,83,88,90,93,95,96,97,98,102,105,106,111,113,116,120,121,124,125,126,127,132,137,141,142,143,144,145,146,148,149,150,151,152,153,155,156,157,159,160,161,162,163,164,165 +0399_00053 23,25,65,74,77,80,85,86,92,93,97,98,106,110,113,117,120,121,122,123,126,127,133,135,137,141,142,143,144,148,149,150,154,156,157,158,159,160,161,162,163,164,165 +0399_00054 23,93,105,106,110,113,117,123,125,126,127,143,145,151,152,154,156,157,158,159,160,161,162,163,164,165 +0399_00055 19,37,75,77,84,85,99,105,106,110,117,121,122,125,135,137,142,144,145,148,151,154,156,158,161,162,163,164,165 +0399_00056 8,11,19,36,47,57,62,65,66,71,74,79,80,81,83,85,88,89,92,94,95,96,97,102,105,110,112,117,120,121,122,123,124,127,131,133,136,137,139,140,141,142,143,144,146,148,149,150,151,152,154,156,157,158,159,160,161,162,163,164,165 +0399_00057 54,57,66,72,74,85,86,89,90,91,93,95,97,98,104,108,111,112,114,115,116,120,122,123,126,127,131,132,133,136,137,139,140,141,143,145,146,148,149,150,152,154,155,156,157,158,159,160,161,163,164,165 +0399_00058 37,74,77,85,86,93,106,110,117,122,133,135,141,142,148,149,151,154,156,158,160,161,162,163,164,165 +0399_00059 50,54,57,66,72,74,76,85,86,89,90,93,95,97,98,99,104,108,109,112,114,115,116,120,122,123,126,127,128,129,131,132,133,136,137,139,140,141,143,145,146,148,149,150,152,153,154,155,156,157,158,159,160,161,163,164,165 +0399_00060 109,113,114,115,123,126,127,132,139,143,146,147,152,153,154,155,157,159,160,162,163,164,165 +0399_00061 28,29,36,47,52,65,67,73,75,80,81,83,88,89,93,94,95,96,97,100,102,106,108,110,111,112,113,117,120,121,122,124,126,127,130,137,140,141,142,143,144,146,148,149,150,153,154,155,156,157,158,159,160,161,162,164,165 +0399_00062 25,37,53,65,66,74,77,80,82,93,97,98,100,106,110,112,113,114,117,120,121,126,127,131,133,135,137,141,142,143,149,151,153,155,156,157,158,160,161,162,163,164,165 +0399_00063 16,19,22,50,54,57,66,72,74,76,89,91,96,98,99,105,109,112,115,116,120,123,126,127,128,131,132,136,137,138,139,140,141,143,145,146,149,150,152,153,154,155,157,159,160,163,164,165 +0399_00064 72,85,86,92,93,95,108,109,110,111,115,117,122,123,126,132,133,135,136,140,141,144,146,148,149,150,153,154,155,156,157,158,159,160,161,162,163,164,165 +0399_00065 26,50,53,76,89,90,91,99,104,105,108,114,115,116,123,126,127,128,129,131,132,136,139,140,141,143,145,146,147,149,150,152,154,155,157,159,160,163,164,165 +0399_00066 53,54,72,84,89,90,91,95,104,108,114,115,116,118,123,126,128,129,131,132,136,139,140,141,146,147,149,151,152,154,155,156,157,158,159,160,161,164 +0399_00067 123,125,136,139,145,146,152,154,157,159,160,162,163,164,165 +0399_00068 93,105,113,123,125,126,127,139,143,145,146,149,152,154,157,159,160,162,163,164,165 +0399_00069 54,57,66,72,74,85,86,89,90,91,93,95,97,98,108,111,112,114,115,116,120,122,123,126,127,131,132,133,136,137,139,140,141,143,145,146,148,149,150,152,154,155,156,157,158,159,160,161,163,164,165 +0399_00070 23,59,64,81,88,93,106,110,113,117,123,126,127,141,143,144,149,150,151,152,154,156,157,158,159,160,161,162,163,164,165 +0399_00071 24,28,54,57,66,71,72,74,78,85,86,89,90,91,93,94,95,97,98,102,104,108,109,111,112,114,115,116,119,120,122,123,124,126,127,129,131,132,133,137,138,139,140,141,142,143,145,146,147,148,149,150,152,153,154,155,156,157,158,159,160,161,163,164,165 +0399_00072 66,91,96,105,108,112,113,115,116,118,127,128,129,132,139,143,144,145,147,150,152,154,157,159,160,162,163,164,165 +0399_00073 16,19,22,50,57,66,72,74,76,89,91,96,98,99,105,109,112,115,116,120,123,126,127,128,132,136,137,138,139,140,141,143,145,146,149,150,152,153,154,155,157,159,160,163,164,165 +0399_00074 41,50,65,76,77,80,89,92,93,97,98,99,110,113,117,120,121,123,125,126,127,137,140,142,143,144,145,146,149,150,152,154,156,157,159,160,161,162,163,164,165 +0399_00075 17,66,90,91,96,104,105,108,112,113,115,116,118,127,128,129,131,132,139,143,144,145,147,150,152,157,159,160,162,163,164,165 +0399_00076 109,113,114,115,116,118,123,126,127,132,139,143,146,147,152,153,154,155,157,159,160,162,163,164,165 +0399_00077 50,76,99,108,113,114,125,127,129,131,139,143,145,149,152,155,157,159,160,162,163,164,165 +0399_00078 38,52,62,65,66,69,70,75,77,78,79,80,83,85,92,94,95,96,97,100,105,110,111,112,114,115,116,117,118,119,120,121,122,124,125,127,128,129,130,137,142,143,144,145,147,148,150,151,153,154,155,156,158,160,161,162,163,164,165 +0399_00079 53,57,89,99,105,108,113,115,116,118,123,127,128,129,131,132,136,137,139,140,143,144,146,147,152,154,157,159,160,162,163,164,165 +0399_00080 39,40,48,55,58,60,61,66,67,69,73,88,90,91,96,102,104,105,106,108,112,113,115,116,118,124,126,127,128,129,130,131,132,136,139,140,143,144,145,146,147,148,150,152,157,159,160,162,163,164,165 +0399_00081 19,47,75,81,85,86,88,100,106,110,111,114,117,118,121,122,128,129,137,138,147,148,153,154,155,156,158,160,161,164,165 +0399_00082 38,52,62,65,69,70,74,77,79,80,83,85,91,92,94,95,96,100,108,110,111,114,115,116,117,118,120,121,122,123,124,125,128,129,130,131,132,136,137,139,141,142,144,145,146,147,148,149,150,151,153,154,155,156,157,158,159,160,161,162,163,164,165 +0399_00083 25,47,53,59,64,65,66,74,77,80,81,82,88,93,98,100,106,112,114,120,121,131,133,135,137,141,142,149,151,153,155,156,158,160,161,162,163,165 +0399_00084 39,40,48,55,58,60,61,66,67,69,73,88,96,102,105,106,108,112,113,115,116,118,124,126,127,128,129,130,132,136,139,140,143,144,145,146,147,148,150,152,154,157,159,160,162,163,164,165 +0399_00085 29,48,52,62,65,67,73,75,81,88,92,94,95,97,98,102,106,109,110,112,113,114,117,120,121,122,124,125,126,127,128,130,133,135,137,138,140,142,143,144,145,146,148,149,150,153,154,155,156,157,158,159,160,161,162,163,164,165 +0399_00086 29,67,73,81,88,93,102,106,108,109,112,114,123,124,126,128,129,130,132,136,138,140,141,146,148,149,153,154,155,157,159,160,164 +0399_00087 53,54,72,84,89,90,91,95,104,108,114,115,116,118,123,126,128,129,131,132,136,139,140,141,146,147,149,151,152,154,155,156,157,158,159,160,161,164 +0399_00088 89,93,113,125,126,127,139,143,144,145,146,150,152,154,157,159,160,162,163,164,165 +0399_00089 22,25,62,65,77,80,98,106,120,121,125,133,135,137,142,145,151,156,158,160,161,162,163,165 +0399_00090 28,29,47,52,65,67,70,73,75,77,80,81,88,92,93,94,95,97,98,100,102,105,106,108,110,111,112,113,117,120,121,122,124,125,126,127,130,137,142,143,144,145,146,148,149,150,153,154,155,156,157,158,159,160,161,162,163,164,165 +0399_00091 26,50,66,72,76,96,99,105,108,112,115,116,118,123,126,127,128,129,132,136,140,141,143,145,146,147,149,150,152,154,157,159,160,163,164,165 +0399_00092 26,50,66,72,76,96,99,105,108,112,115,116,118,123,126,127,128,129,132,136,140,141,143,145,146,147,149,150,152,154,157,159,160,163,164,165 +0399_00093 26,34,50,66,72,76,96,99,105,108,112,115,116,118,123,126,127,128,129,132,136,140,141,143,145,146,147,149,150,152,154,157,159,160,163,164,165 +0399_00094 74,115,123,139,141,149,154,155,157,159,160,162,163,164,165 +0399_00095 29,38,48,65,67,73,74,77,80,81,88,92,97,98,102,106,109,110,112,113,114,117,120,121,124,126,127,128,130,137,138,141,142,143,146,148,149,153,155,156,157,159,160,161,162,163,164,165 +0399_00096 25,29,48,65,67,73,77,80,81,85,86,88,92,93,97,98,100,102,106,110,112,113,114,116,117,120,121,122,124,126,127,130,133,135,137,138,141,142,143,146,148,149,153,155,156,157,158,159,160,161,162,163,164,165 +0399_00097 66,74,90,91,108,109,112,113,115,116,118,123,126,127,132,139,141,143,144,146,147,149,150,152,153,154,155,157,159,160,162,163,164,165 +0399_00098 28,36,37,47,62,66,74,75,77,78,80,81,85,88,97,98,100,106,110,112,117,119,120,121,122,127,133,135,137,141,142,143,145,148,149,150,153,154,156,158,160,161,162,163,164,165 +0399_00099 65,72,92,98,109,110,113,115,117,121,125,126,127,132,137,143,145,146,152,153,155,156,157,159,160,161,162,163,164,165 +0399_00100 50,57,66,74,76,89,90,91,98,99,105,108,112,113,114,115,116,118,123,127,129,131,137,139,140,141,143,144,145,146,147,149,152,154,155,157,159,160,162,163,164,165 +0399_00101 26,50,57,66,74,76,89,91,98,99,104,105,108,112,114,115,116,123,126,127,128,129,132,136,137,139,140,141,143,145,146,147,149,150,152,154,155,157,159,160,163,164,165 diff --git a/processed_data/0399/0399_fingerprints_maccs_isomeric_success.tsv b/processed_data/0399/0399_fingerprints_maccs_isomeric_success.tsv new file mode 100644 index 000000000..cd0a08c78 --- /dev/null +++ b/processed_data/0399/0399_fingerprints_maccs_isomeric_success.tsv @@ -0,0 +1,102 @@ +id bits.on +0399_00001 92,110,113,117,127,131,133,135,139,143,151,152,154,156,157,158,159,160,161,162,163,164,165 +0399_00002 25,32,33,51,55,58,59,60,61,64,65,67,69,73,77,80,81,84,88,94,97,98,102,106,112,117,120,121,124,125,130,131,133,135,136,137,142,145,148,151,156,158,159,161,162,163,164,165 +0399_00003 93,95,149,151,152,154,156,158,160,161,162,163,164,165 +0399_00004 23,24,49,52,56,57,63,70,71,72,75,78,80,83,85,86,92,94,95,96,97,98,100,102,106,109,110,111,117,118,119,120,121,122,123,124,127,128,129,130,132,133,135,136,137,138,140,142,143,146,147,148,150,152,153,154,155,156,157,158,159,161,162,163,164,165 +0399_00005 25,38,62,65,75,77,79,80,82,85,86,89,91,97,98,100,104,105,106,111,113,114,118,120,121,122,123,125,127,129,131,133,135,136,137,138,139,142,143,144,145,146,147,148,150,151,152,153,154,155,156,157,158,159,160,161,162,163,164,165 +0399_00006 84,104,111,115,151,155,156,158,160,161,162,163,165 +0399_00007 16,19,22,50,53,57,66,72,76,82,89,90,91,96,98,99,104,105,109,112,115,116,120,127,128,129,131,132,137,138,139,140,143,145,146,149,150,152,153,154,155,157,159,160,163,164,165 +0399_00008 25,37,43,53,65,77,80,82,90,97,98,100,106,110,113,114,117,120,121,127,131,133,135,137,138,142,143,149,151,153,154,155,156,158,160,161,162,163,164,165 +0399_00009 23,24,49,52,56,57,63,70,71,72,75,78,83,92,94,95,96,97,100,102,106,109,110,111,117,119,120,121,122,123,124,127,130,132,133,135,136,137,138,140,142,143,146,147,148,150,152,153,154,156,157,158,159,161,162,164,165 +0399_00010 28,57,72,83,84,96,104,105,109,111,113,115,120,123,137,144,151,152,153,155,156,157,158,159,160,161,162,163,164,165 +0399_00011 28,57,72,83,93,96,104,105,109,111,113,115,116,120,123,137,144,149,151,152,153,155,156,157,158,159,160,161,162,163,164,165 +0399_00012 93,104,111,115,116,149,151,155,156,158,160,161,162,163,165 +0399_00013 23,24,47,71,78,79,81,88,93,94,95,102,106,110,117,119,123,124,126,141,142,149,151,154,156,157,158,159,160,161,164 +0399_00014 53,54,57,64,72,75,79,81,83,85,86,88,89,90,91,92,93,95,96,97,98,100,108,110,111,114,115,116,117,120,121,122,127,129,131,137,139,140,141,142,143,146,147,148,149,150,151,152,153,154,155,156,157,158,159,160,161,163,164,165 +0399_00015 25,38,53,65,72,77,80,84,89,90,93,98,106,113,120,121,125,126,127,131,133,135,137,141,142,143,144,145,146,149,150,151,152,155,156,157,158,159,160,161,162,163,164,165 +0399_00016 32,33,36,40,47,51,52,55,58,59,60,61,64,65,67,69,73,77,79,80,81,83,84,88,94,96,97,102,106,112,117,119,120,121,124,130,131,133,135,137,139,142,148,151,156,158,159,160,161,162,163,164,165 +0399_00017 19,36,38,47,62,75,77,78,79,80,81,83,85,86,88,93,96,98,100,105,111,115,116,118,119,120,121,122,129,133,135,137,138,142,144,145,147,148,149,151,153,156,158,160,161,162,163,165 +0399_00018 28,57,72,82,83,96,100,104,105,108,109,111,113,114,115,116,120,123,129,137,138,144,149,151,152,153,155,156,157,158,159,160,161,162,163,164,165 +0399_00019 52,62,65,75,79,80,83,84,92,93,94,95,96,97,110,113,117,120,121,122,124,127,133,135,137,142,143,144,148,149,150,151,154,156,158,160,161,162,163,164,165 +0399_00020 25,32,33,51,55,58,59,60,61,64,65,67,69,73,77,80,81,84,88,94,97,98,102,106,112,117,120,121,124,125,130,131,133,135,136,137,142,145,148,149,151,156,158,159,160,161,162,163,164,165 +0399_00021 23,25,43,65,77,79,83,93,96,97,105,106,110,117,120,121,123,126,131,133,135,137,142,151,154,156,157,158,159,160,161,162,163,164,165 +0399_00022 32,33,38,51,55,57,58,59,60,61,64,65,67,69,71,73,77,81,83,84,88,94,95,96,97,102,106,112,117,120,121,124,130,131,133,135,136,137,142,146,148,151,152,156,158,159,160,161,162,163,164,165 +0399_00023 25,37,43,53,65,74,77,80,82,97,98,100,106,110,113,114,117,120,121,127,131,133,135,137,141,142,143,149,151,153,154,155,156,158,160,161,162,163,164,165 +0399_00024 19,75,83,85,89,91,93,96,97,98,105,108,111,116,121,122,123,126,127,128,129,132,136,137,139,140,143,145,146,147,148,150,152,154,156,157,158,159,160,161,162,163,164,165 +0399_00025 19,49,83,84,89,90,91,96,97,98,104,105,111,121,123,126,127,128,129,132,136,137,140,143,145,146,147,150,151,152,154,156,157,158,159,161,162,163,164,165 +0399_00026 29,67,73,81,88,92,93,102,104,106,108,110,111,112,116,117,124,126,130,132,141,146,148,149,151,153,154,155,156,157,158,159,160,161,164 +0399_00027 19,75,83,85,89,93,96,97,98,105,108,111,116,121,122,123,126,127,128,129,132,136,137,140,143,145,146,147,148,149,150,152,154,156,157,158,159,160,161,162,163,164,165 +0399_00028 36,38,47,62,65,77,79,83,88,96,105,120,121,137,142,151,156,161,162,163,165 +0399_00029 53,89,113,123,127,131,139,143,144,146,150,152,154,157,159,162,163,164,165 +0399_00030 19,83,89,90,91,93,96,97,98,104,105,111,121,123,126,127,128,129,132,136,137,140,143,145,146,147,150,151,152,154,156,157,158,159,160,161,162,163,164,165 +0399_00031 25,37,43,53,65,66,74,77,80,82,97,98,100,106,110,112,113,114,117,120,121,127,131,133,135,137,141,142,143,149,151,153,154,155,156,158,160,161,162,163,164,165 +0399_00032 28,57,65,72,75,83,85,89,96,97,98,100,105,109,113,114,120,121,122,123,125,127,136,137,138,139,140,143,144,145,146,148,150,152,153,154,155,156,157,158,159,160,161,162,163,164,165 +0399_00033 19,75,83,85,89,93,96,97,98,105,108,109,111,114,116,121,122,123,126,127,128,129,132,136,137,140,143,145,146,147,148,149,150,152,153,154,155,156,157,158,159,160,161,162,163,164,165 +0399_00034 93,113,123,126,127,139,143,146,152,154,157,159,160,162,163,164,165 +0399_00035 57,83,89,93,96,98,101,105,109,113,118,120,123,125,126,127,132,136,137,138,140,143,144,145,146,147,152,153,154,157,159,160,162,163,164,165 +0399_00036 57,66,72,83,89,93,96,98,99,101,105,112,113,120,123,125,126,127,132,136,137,139,140,143,144,145,146,147,152,154,157,159,160,162,163,164,165 +0399_00037 54,57,66,72,74,75,85,86,89,90,91,93,95,97,98,100,104,108,111,112,114,115,116,120,121,122,123,126,127,131,132,133,137,139,140,141,142,143,145,146,148,149,150,152,153,154,155,156,157,158,159,160,161,163,164,165 +0399_00038 25,37,53,65,66,74,77,80,84,93,97,98,106,110,112,113,117,120,121,126,127,131,133,135,137,141,142,143,149,151,156,157,158,160,161,162,163,164,165 +0399_00039 66,74,85,86,90,91,93,97,100,104,112,113,115,118,122,126,127,128,129,132,139,141,143,145,147,148,149,152,153,155,157,158,159,160,161,162,163,164,165 +0399_00040 57,83,89,93,96,98,99,101,105,109,113,120,123,125,126,127,132,136,137,140,143,144,145,146,147,152,153,154,157,159,160,162,163,164,165 +0399_00041 39,40,48,51,55,58,59,60,61,64,67,69,73,81,88,89,93,102,106,112,113,124,125,126,127,130,131,136,139,140,143,144,145,146,148,150,152,154,157,159,160,162,163,164,165 +0399_00042 53,89,113,125,127,131,139,140,143,144,145,146,150,152,154,157,159,162,163,164,165 +0399_00043 33,36,55,58,60,61,67,69,73,74,75,77,80,81,88,89,92,94,97,98,102,105,106,110,112,117,120,121,122,124,127,130,135,136,137,142,143,144,145,146,148,149,150,151,154,156,158,159,160,161,162,163,164,165 +0399_00044 57,83,89,93,96,98,101,105,109,113,118,120,123,125,126,127,132,136,137,140,143,144,145,146,147,152,153,154,157,159,160,162,163,164,165 +0399_00045 54,66,72,90,91,96,104,105,108,112,113,115,116,118,127,128,129,131,132,139,143,144,145,146,147,150,152,157,159,160,162,163,164,165 +0399_00046 8,11,19,36,47,66,74,79,81,83,85,88,92,95,96,97,104,105,110,111,112,117,120,121,122,123,127,131,132,133,136,137,139,140,142,143,146,148,149,150,151,154,155,156,157,158,159,160,161,162,163,164,165 +0399_00047 38,65,75,77,85,89,97,98,100,105,113,114,120,121,122,123,125,127,136,137,139,142,143,144,145,146,148,149,150,152,153,154,155,156,157,158,159,160,161,162,163,164,165 +0399_00048 57,83,89,93,96,98,99,101,105,113,120,123,125,126,127,132,136,137,140,143,144,145,146,147,152,154,157,159,160,162,163,164,165 +0399_00049 75,79,83,85,90,91,92,95,96,100,104,108,109,110,111,114,117,118,121,122,123,126,128,131,136,137,138,139,140,142,146,147,148,149,150,151,153,154,155,156,157,158,159,160,161,162,163,164,165 +0399_00050 23,57,66,72,74,83,93,96,105,106,110,112,113,115,117,123,126,127,132,137,141,143,144,146,149,151,152,154,156,157,158,159,160,161,162,163,164,165 +0399_00051 109,113,114,123,126,127,139,143,146,152,153,154,155,157,159,160,162,163,164,165 +0399_00052 47,51,59,60,61,64,65,67,73,77,79,81,83,88,90,93,95,96,97,98,102,105,106,111,113,116,120,121,124,125,126,127,132,137,141,142,143,144,145,146,148,149,150,151,152,153,155,156,157,159,160,161,162,163,164,165 +0399_00053 23,25,65,74,77,80,85,86,92,93,97,98,106,110,113,117,120,121,122,123,126,127,133,135,137,141,142,143,144,148,149,150,154,156,157,158,159,160,161,162,163,164,165 +0399_00054 23,93,105,106,110,113,117,123,125,126,127,143,145,151,152,154,156,157,158,159,160,161,162,163,164,165 +0399_00055 19,37,75,77,84,85,99,105,106,110,117,121,122,125,135,137,142,144,145,148,151,154,156,158,161,162,163,164,165 +0399_00056 8,11,19,36,47,57,62,65,66,71,74,79,80,81,83,85,88,89,92,94,95,96,97,102,105,110,112,117,120,121,122,123,124,127,131,133,136,137,139,140,141,142,143,144,146,148,149,150,151,152,154,156,157,158,159,160,161,162,163,164,165 +0399_00057 54,57,66,72,74,85,86,89,90,91,93,95,97,98,104,108,111,112,114,115,116,120,122,123,126,127,131,132,133,136,137,139,140,141,143,145,146,148,149,150,152,154,155,156,157,158,159,160,161,163,164,165 +0399_00058 37,74,77,85,86,93,106,110,117,122,133,135,141,142,148,149,151,154,156,158,160,161,162,163,164,165 +0399_00059 50,54,57,66,72,74,76,85,86,89,90,93,95,97,98,99,104,108,109,112,114,115,116,120,122,123,126,127,128,129,131,132,133,136,137,139,140,141,143,145,146,148,149,150,152,153,154,155,156,157,158,159,160,161,163,164,165 +0399_00060 109,113,114,115,123,126,127,132,139,143,146,147,152,153,154,155,157,159,160,162,163,164,165 +0399_00061 28,29,36,47,52,65,67,73,75,80,81,83,88,89,93,94,95,96,97,100,102,106,108,110,111,112,113,117,120,121,122,124,126,127,130,137,140,141,142,143,144,146,148,149,150,153,154,155,156,157,158,159,160,161,162,164,165 +0399_00062 25,37,53,65,66,74,77,80,82,93,97,98,100,106,110,112,113,114,117,120,121,126,127,131,133,135,137,141,142,143,149,151,153,155,156,157,158,160,161,162,163,164,165 +0399_00063 16,19,22,50,54,57,66,72,74,76,89,91,96,98,99,105,109,112,115,116,120,123,126,127,128,131,132,136,137,138,139,140,141,143,145,146,149,150,152,153,154,155,157,159,160,163,164,165 +0399_00064 72,85,86,92,93,95,108,109,110,111,115,117,122,123,126,132,133,135,136,140,141,144,146,148,149,150,153,154,155,156,157,158,159,160,161,162,163,164,165 +0399_00065 26,50,53,76,89,90,91,99,104,105,108,114,115,116,123,126,127,128,129,131,132,136,139,140,141,143,145,146,147,149,150,152,154,155,157,159,160,163,164,165 +0399_00066 53,54,72,84,89,90,91,95,104,108,114,115,116,118,123,126,128,129,131,132,136,139,140,141,146,147,149,151,152,154,155,156,157,158,159,160,161,164 +0399_00067 123,125,136,139,145,146,152,154,157,159,160,162,163,164,165 +0399_00068 93,105,113,123,125,126,127,139,143,145,146,149,152,154,157,159,160,162,163,164,165 +0399_00069 54,57,66,72,74,85,86,89,90,91,93,95,97,98,108,111,112,114,115,116,120,122,123,126,127,131,132,133,136,137,139,140,141,143,145,146,148,149,150,152,154,155,156,157,158,159,160,161,163,164,165 +0399_00070 23,59,64,81,88,93,106,110,113,117,123,126,127,141,143,144,149,150,151,152,154,156,157,158,159,160,161,162,163,164,165 +0399_00071 24,28,54,57,66,71,72,74,78,85,86,89,90,91,93,94,95,97,98,102,104,108,109,111,112,114,115,116,119,120,122,123,124,126,127,129,131,132,133,137,138,139,140,141,142,143,145,146,147,148,149,150,152,153,154,155,156,157,158,159,160,161,163,164,165 +0399_00072 66,91,96,105,108,112,113,115,116,118,127,128,129,132,139,143,144,145,147,150,152,154,157,159,160,162,163,164,165 +0399_00073 16,19,22,50,57,66,72,74,76,89,91,96,98,99,105,109,112,115,116,120,123,126,127,128,132,136,137,138,139,140,141,143,145,146,149,150,152,153,154,155,157,159,160,163,164,165 +0399_00074 41,50,65,76,77,80,89,92,93,97,98,99,110,113,117,120,121,123,125,126,127,137,140,142,143,144,145,146,149,150,152,154,156,157,159,160,161,162,163,164,165 +0399_00075 17,66,90,91,96,104,105,108,112,113,115,116,118,127,128,129,131,132,139,143,144,145,147,150,152,157,159,160,162,163,164,165 +0399_00076 109,113,114,115,116,118,123,126,127,132,139,143,146,147,152,153,154,155,157,159,160,162,163,164,165 +0399_00077 50,76,99,108,113,114,125,127,129,131,139,143,145,149,152,155,157,159,160,162,163,164,165 +0399_00078 38,52,62,65,66,69,70,75,77,78,79,80,83,85,92,94,95,96,97,100,105,110,111,112,114,115,116,117,118,119,120,121,122,124,125,127,128,129,130,137,142,143,144,145,147,148,150,151,153,154,155,156,158,160,161,162,163,164,165 +0399_00079 53,57,89,99,105,108,113,115,116,118,123,127,128,129,131,132,136,137,139,140,143,144,146,147,152,154,157,159,160,162,163,164,165 +0399_00080 39,40,48,55,58,60,61,66,67,69,73,88,90,91,96,102,104,105,106,108,112,113,115,116,118,124,126,127,128,129,130,131,132,136,139,140,143,144,145,146,147,148,150,152,157,159,160,162,163,164,165 +0399_00081 19,47,75,81,85,86,88,100,106,110,111,114,117,118,121,122,128,129,137,138,147,148,153,154,155,156,158,160,161,164,165 +0399_00082 38,52,62,65,69,70,74,77,79,80,83,85,91,92,94,95,96,100,108,110,111,114,115,116,117,118,120,121,122,123,124,125,128,129,130,131,132,136,137,139,141,142,144,145,146,147,148,149,150,151,153,154,155,156,157,158,159,160,161,162,163,164,165 +0399_00083 25,47,53,59,64,65,66,74,77,80,81,82,88,93,98,100,106,112,114,120,121,131,133,135,137,141,142,149,151,153,155,156,158,160,161,162,163,165 +0399_00084 39,40,48,55,58,60,61,66,67,69,73,88,96,102,105,106,108,112,113,115,116,118,124,126,127,128,129,130,132,136,139,140,143,144,145,146,147,148,150,152,154,157,159,160,162,163,164,165 +0399_00085 29,48,52,62,65,67,73,75,81,88,92,94,95,97,98,102,106,109,110,112,113,114,117,120,121,122,124,125,126,127,128,130,133,135,137,138,140,142,143,144,145,146,148,149,150,153,154,155,156,157,158,159,160,161,162,163,164,165 +0399_00086 29,67,73,81,88,93,102,106,108,109,112,114,123,124,126,128,129,130,132,136,138,140,141,146,148,149,153,154,155,157,159,160,164 +0399_00087 53,54,72,84,89,90,91,95,104,108,114,115,116,118,123,126,128,129,131,132,136,139,140,141,146,147,149,151,152,154,155,156,157,158,159,160,161,164 +0399_00088 89,93,113,125,126,127,139,143,144,145,146,150,152,154,157,159,160,162,163,164,165 +0399_00089 22,25,62,65,77,80,98,106,120,121,125,133,135,137,142,145,151,156,158,160,161,162,163,165 +0399_00090 28,29,47,52,65,67,70,73,75,77,80,81,88,92,93,94,95,97,98,100,102,105,106,108,110,111,112,113,117,120,121,122,124,125,126,127,130,137,142,143,144,145,146,148,149,150,153,154,155,156,157,158,159,160,161,162,163,164,165 +0399_00091 26,50,66,72,76,96,99,105,108,112,115,116,118,123,126,127,128,129,132,136,140,141,143,145,146,147,149,150,152,154,157,159,160,163,164,165 +0399_00092 26,50,66,72,76,96,99,105,108,112,115,116,118,123,126,127,128,129,132,136,140,141,143,145,146,147,149,150,152,154,157,159,160,163,164,165 +0399_00093 26,34,50,66,72,76,96,99,105,108,112,115,116,118,123,126,127,128,129,132,136,140,141,143,145,146,147,149,150,152,154,157,159,160,163,164,165 +0399_00094 74,115,123,139,141,149,154,155,157,159,160,162,163,164,165 +0399_00095 29,38,48,65,67,73,74,77,80,81,88,92,97,98,102,106,109,110,112,113,114,117,120,121,124,126,127,128,130,137,138,141,142,143,146,148,149,153,155,156,157,159,160,161,162,163,164,165 +0399_00096 25,29,48,65,67,73,77,80,81,85,86,88,92,93,97,98,100,102,106,110,112,113,114,116,117,120,121,122,124,126,127,130,133,135,137,138,141,142,143,146,148,149,153,155,156,157,158,159,160,161,162,163,164,165 +0399_00097 66,74,90,91,108,109,112,113,115,116,118,123,126,127,132,139,141,143,144,146,147,149,150,152,153,154,155,157,159,160,162,163,164,165 +0399_00098 28,36,37,47,62,66,74,75,77,78,80,81,85,88,97,98,100,106,110,112,117,119,120,121,122,127,133,135,137,141,142,143,145,148,149,150,153,154,156,158,160,161,162,163,164,165 +0399_00099 65,72,92,98,109,110,113,115,117,121,125,126,127,132,137,143,145,146,152,153,155,156,157,159,160,161,162,163,164,165 +0399_00100 50,57,66,74,76,89,90,91,98,99,105,108,112,113,114,115,116,118,123,127,129,131,137,139,140,141,143,144,145,146,147,149,152,154,155,157,159,160,162,163,164,165 +0399_00101 26,50,57,66,74,76,89,91,98,99,104,105,108,112,114,115,116,123,126,127,128,129,132,136,137,139,140,141,143,145,146,147,149,150,152,154,155,157,159,160,163,164,165 diff --git a/processed_data/0399/0399_fingerprints_pubchem_canonical_success.tsv b/processed_data/0399/0399_fingerprints_pubchem_canonical_success.tsv new file mode 100644 index 000000000..d8863b555 --- /dev/null +++ b/processed_data/0399/0399_fingerprints_pubchem_canonical_success.tsv @@ -0,0 +1,102 @@ +id bits.on +0399_00001 10,11,12,15,19,20,179,180,256,284,285,286,287,300,309,333,341,342,345,352,353,356,371,372,375,377,378,382,383,385,391,393,394,407,417,421,435,438,440,442,444,447,450,452,465,471,491,496,499,503,517,521,525,542,543,546,547,549,550,553,557,565,571,574,575,579,583,585,586,591,593,596,600,601,604,607,608,609,614,618,619,620,629,634,635,638,641,642,644,646,652,656,657,658,661,665,666,668,669,678,679,680,681,683,684,690,722,785 +0399_00002 10,11,12,15,16,17,19,20,34,179,180,181,182,186,256,257,258,284,285,286,294,300,306,333,341,345,346,352,354,356,359,366,371,372,373,374,376,377,378,380,384,385,388,390,391,394,397,404,415,417,419,435,436,438,442,443,446,447,448,450,451,454,458,460,465,466,471,473,483,484,485,488,491,492,496,503,505,507,517,520,521,522,524,525,531,532,533,539,540,541,546,547,550,553,556,557,561,565,571,573,577,579,583,585,586,593,594,596,597,600,601,602,604,608,609,614,619,622,629,634,635,637,641,644,655,658,661,665,666,669,675,678,679,680,684,726,789 +0399_00003 10,11,12,15,19,179,180,256,284,285,286,287,300,333,334,339,341,342,345,346,352,353,356,357,366,371,372,375,385,391,393,394,417,421,431,433,435,442,444,447,471,491,494,517,521,525,529,536,537,541,553,554,557,565,571,579,580,583,585,593,596,598,600,603,604,608,609,614,619,624,635,641,644,661,665,669,672,673,678,679,680,684,685,689,693,697,705,709,710,711 +0399_00004 10,11,12,15,16,17,19,20,21,144,146,147,151,154,179,181,182,256,257,284,285,286,287,301,302,333,340,342,345,346,347,352,353,356,366,367,371,372,377,381,382,385,391,392,396,402,406,410,417,419,421,424,433,435,436,440,442,443,444,447,448,450,452,453,455,456,462,465,468,471,477,491,493,494,499,503,515,516,517,519,521,525,536,539,541,542,543,546,547,549,550,553,554,556,557,559,565,566,567,571,574,575,577,579,580,583,585,590,593,594,595,596,598,600,601,604,605,607,608,609,613,614,615,616,620,621,624,627,633,634,635,638,641,642,645,646,647,652,656,657,660,661,665,666,667,669,672,673,678,679,681,683,684,685,686 +0399_00005 10,11,12,15,16,17,19,20,179,181,182,186,188,189,193,195,196,256,257,258,259,284,285,286,287,300,309,333,334,342,345,346,352,353,356,357,359,360,366,371,373,374,375,376,377,379,380,381,382,383,385,386,388,389,390,391,392,393,394,397,398,404,407,417,419,421,431,433,436,439,441,442,443,444,446,447,448,450,451,453,454,465,471,473,483,485,488,491,492,494,496,505,507,520,521,522,524,525,529,531,536,539,541,546,549,550,553,554,556,557,561,565,570,571,573,574,575,577,578,579,580,581,582,583,585,586,589,593,594,596,597,598,601,602,604,608,609,612,614,618,619,620,622,624,625,629,634,635,637,638,639,641,642,643,644,655,656,657,658,661,665,666,668,669,672,673,674,675,678,679,681,684,685,692,696,703,709,710 +0399_00006 10,11,12,15,179,180,256,284,285,286,300,333,334,339,341,345,346,352,356,357,366,371,372,375,385,394,417,431,435,442,447,471,491,517,521,525,529,553,557,565,571,579,583,585,593,596,600,604,608,609,619,635,641,644,661,665,669,678,679,680,684,689,697,709,710,711 +0399_00007 10,11,12,19,20,21,116,119,144,145,179,182,183,186,284,285,287,309,333,334,335,338,340,342,345,347,353,367,375,406,407,417,421,431,433,435,442,444,447,463,491,525,536,538,554,557,568,572,574,580,583,595,600,615,618,620,638,640,641,642,661,663,664,667,672,673,679,680,681,682,685,687,689,690,691,693,694,697,698,699,700,701,702,705,706,709,710,711,712,713,841,846,861,862,867 +0399_00008 10,11,15,16,17,19,179,181,182,256,257,284,285,286,287,300,345,346,352,366,375,376,380,390,391,393,394,397,400,401,404,419,421,451,452,454,485,488,489,505,520,529,541,561,573,597,637,644,648,655 +0399_00009 10,11,12,15,16,19,20,21,144,146,147,151,154,256,257,284,285,286,287,301,302,333,342,345,346,347,352,353,356,366,367,371,372,377,381,382,385,391,396,402,406,410,417,419,421,424,433,435,436,440,442,443,444,447,448,450,452,453,455,456,462,465,468,471,477,491,493,494,499,503,515,516,517,519,521,525,536,539,541,542,543,546,547,549,550,553,554,556,557,559,565,566,567,571,574,575,577,579,580,583,585,590,593,595,596,598,600,601,604,605,607,608,609,613,615,616,620,621,624,627,633,634,635,638,641,642,645,646,647,652,656,660,661,665,666,667,669,672,673,678,679,681,683,684,685,686 +0399_00010 10,11,12,15,19,20,144,150,179,180,256,284,285,286,287,300,333,334,339,341,342,345,346,352,353,356,357,366,367,368,371,372,375,381,382,383,385,394,406,417,431,435,442,447,471,477,491,499,517,521,525,529,542,543,545,549,553,557,564,565,566,568,571,574,575,579,583,585,590,593,595,596,600,604,605,607,608,609,611,619,620,627,631,635,638,641,642,644,652,656,661,662,663,665,667,669,678,679,680,681,684,689,690,692,697,699,700,704,709,710,711,715,736,762,778,799,825 +0399_00011 10,11,12,15,19,20,144,150,179,180,256,284,285,286,287,300,333,334,339,341,342,345,346,352,353,356,357,366,367,368,371,372,375,381,382,383,385,391,393,394,406,417,431,435,442,447,471,477,491,499,517,521,525,529,541,542,543,545,549,553,557,564,565,566,568,571,574,575,579,583,585,590,593,595,596,600,604,605,607,608,609,611,614,619,620,627,631,635,638,641,642,644,652,656,661,662,663,665,667,669,678,679,680,681,684,689,690,692,697,699,700,703,704,709,710,711,715,736,762,778,799,825 +0399_00012 10,11,12,15,179,180,256,284,285,286,300,333,334,339,341,345,346,352,356,357,366,371,372,375,385,391,393,394,417,431,435,442,447,471,491,517,521,525,529,541,553,557,565,571,579,583,585,593,596,600,604,608,609,614,619,635,641,644,661,665,669,678,679,680,684,689,697,709,710,711 +0399_00013 10,11,15,16,19,20,34,284,285,286,287,294,300,302,345,352,354,366,369,375,381,391,393,394,396,413,419,421,443,452,453,508,529,540,541,560,647 +0399_00014 10,11,12,13,15,16,19,20,21,34,144,146,147,179,182,284,285,286,287,294,300,309,333,334,336,339,340,341,342,345,346,347,350,352,353,354,366,367,369,375,391,392,393,394,406,407,413,421,440,444,452,508,529,536,537,541,567,568,570,572,580,583,587,593,603,612,614,615,616,618,638,639,640,644,646,647,657,660,663,664,680,681,682,683,684,685,689,690,691,692,693,696,697,699,702,703,704,705,709,710,711 +0399_00015 10,11,12,15,16,17,19,20,179,180,181,182,186,256,257,258,284,285,286,287,300,333,334,342,345,346,352,353,356,357,359,366,367,371,372,373,374,375,376,377,379,380,382,383,385,388,390,391,394,397,404,406,417,419,431,435,436,439,442,443,446,447,448,450,451,454,465,471,473,477,483,485,488,491,492,496,499,505,507,520,521,522,524,525,531,539,541,542,543,545,546,549,550,553,556,557,561,565,566,568,571,573,574,575,576,577,579,583,585,586,590,593,594,595,596,597,600,602,604,605,607,609,614,619,620,622,627,629,631,635,637,638,640,641,642,652,654,655,656,658,661,663,665,666,667,669,675,678,679,680,681,684,689,690,691,697,698,699,700,701,702,709,710,711,715,736,741,762,778,799,804,825 +0399_00016 10,11,12,15,16,17,19,20,34,35,144,146,147,179,180,256,257,258,284,285,286,294,300,301,306,309,333,341,345,352,354,356,359,371,372,375,376,377,378,380,384,385,394,409,413,415,417,419,422,423,435,438,442,443,447,450,451,458,459,465,466,468,471,481,482,487,490,491,503,508,516,517,518,521,525,532,533,540,546,547,550,553,557,565,571,579,583,585,593,596,600,601,604,608,609,619,634,635,641,644,645,661,665,666,669,678,679,680,684,726,789 +0399_00017 10,11,12,13,15,16,17,34,144,147,179,180,181,182,186,214,219,220,256,257,258,284,285,286,294,300,333,334,341,345,346,352,354,356,357,366,371,372,375,376,377,378,384,385,391,392,393,394,413,417,419,422,431,435,438,439,442,443,447,450,451,454,465,471,472,481,488,490,491,496,501,503,508,509,512,514,517,520,521,525,532,533,539,541,546,547,548,550,553,556,557,565,570,571,577,578,579,583,585,586,587,593,594,596,597,600,601,604,608,609,612,614,619,629,634,635,641,644,657,658,659,661,665,666,669,678,679,680,684,709,710,771,834 +0399_00018 10,11,12,15,19,20,144,150,179,180,256,284,285,286,287,300,333,334,339,341,342,345,346,352,353,356,357,366,367,368,371,372,375,381,382,383,385,391,393,394,406,417,431,435,442,447,471,477,491,499,517,521,525,529,541,542,543,545,549,553,557,564,565,566,568,571,574,575,579,583,585,590,593,595,596,600,604,605,607,608,609,611,614,619,620,627,631,635,638,641,642,644,652,656,657,661,662,663,665,667,669,678,679,680,681,684,689,690,692,697,699,700,703,704,709,710,711,715,736,762,778,799,825 +0399_00019 10,11,12,15,16,19,144,146,147,179,180,256,257,258,284,285,286,287,300,301,333,341,345,352,353,356,358,359,366,371,372,375,377,378,382,385,388,391,394,397,417,419,421,423,432,435,438,440,442,443,444,447,450,452,454,465,468,471,478,483,491,494,496,497,500,503,516,517,519,521,522,524,525,531,536,537,539,540,541,546,547,548,550,553,554,556,557,565,570,571,578,579,580,581,583,585,586,593,594,596,600,601,602,604,608,609,612,614,617,619,622,624,625,629,634,635,641,645,646,657,658,661,665,666,669,672,674,678,679,680,684 +0399_00020 10,11,12,15,16,17,19,20,34,179,180,181,182,186,256,257,258,284,285,286,294,300,306,333,341,345,352,354,356,358,359,371,372,375,376,377,378,380,384,385,388,390,391,394,397,404,415,417,419,432,435,438,442,443,447,450,451,454,458,460,465,466,471,473,483,484,485,488,491,496,503,505,507,517,520,521,524,525,531,532,533,539,540,546,547,550,553,556,557,561,565,571,573,579,583,585,586,593,594,596,597,600,601,602,604,608,609,614,619,622,629,634,635,637,641,644,655,658,661,665,666,669,675,678,679,680,684,726,789 +0399_00021 10,11,12,15,16,19,20,144,146,147,179,180,256,257,258,284,285,286,287,300,333,341,345,352,356,358,359,367,371,372,375,376,377,378,380,381,385,387,388,390,391,393,394,397,400,401,404,406,417,419,421,432,435,438,442,443,447,450,451,452,453,454,465,471,473,483,485,486,488,489,491,496,500,503,505,507,517,520,521,524,525,528,531,539,540,546,547,548,550,553,556,557,560,561,565,570,571,573,577,579,583,585,586,593,596,597,600,601,604,608,609,612,614,619,629,634,635,637,641,644,648,655,658,661,665,666,669,675,678,679,680,684,771,834 +0399_00022 10,11,12,15,16,19,20,34,144,146,147,179,180,256,257,258,284,285,286,287,294,300,302,306,333,341,342,345,352,353,354,356,359,371,372,375,376,377,378,379,380,382,384,385,388,394,396,415,417,419,421,424,433,435,438,439,442,443,444,447,450,451,455,458,460,465,466,471,484,491,494,499,503,515,517,521,524,525,531,532,533,536,539,540,542,543,546,547,549,550,553,554,556,557,559,565,571,574,579,581,583,585,593,596,600,601,604,608,609,619,625,634,635,639,641,644,653,661,665,666,669,674,678,679,680,684,726,789 +0399_00023 10,11,12,15,16,17,19,179,181,182,256,257,284,285,286,287,300,333,339,341,345,346,352,366,375,376,380,390,391,393,394,397,400,401,404,419,421,451,452,454,485,488,489,505,520,529,541,561,573,597,637,644,648,655 +0399_00024 10,11,12,13,15,19,20,21,144,146,147,179,180,181,182,186,256,284,285,286,287,309,333,334,336,339,340,341,342,345,346,347,352,353,356,357,366,367,371,372,375,381,385,391,392,406,407,417,421,431,435,441,442,444,447,453,471,491,494,517,521,525,536,541,549,553,554,557,565,571,574,575,579,580,581,582,583,585,593,595,596,598,600,604,605,609,614,615,618,619,620,624,635,638,639,640,641,642,643,656,657,661,665,667,669,672,673,678,679,680,681,684,685,689,690,692,693,696,697,698,699,703,704,705,708,709,710,711 +0399_00025 10,11,12,15,19,20,21,144,146,147,179,180,181,182,186,256,284,285,286,287,300,333,334,336,339,340,341,342,345,346,347,352,353,356,357,366,367,371,372,381,385,391,393,394,406,417,421,431,435,441,442,444,447,453,471,491,494,517,521,525,529,536,541,549,553,554,557,565,571,574,575,579,580,581,582,583,585,593,595,596,598,600,604,605,609,614,615,619,620,624,635,638,639,640,641,642,643,644,656,657,661,665,667,669,672,673,678,679,680,681,684,685,689,690,692,693,696,697,698,699,703,704,705,708,709,710,711 +0399_00026 10,11,15,19,20,31,34,35,284,285,286,287,294,300,315,345,350,352,353,354,366,367,369,375,391,393,394,408,412,421,440,444,452,529,541,644,647 +0399_00027 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10,11,12,15,16,34,144,146,147,151,153,154,179,180,256,257,258,259,260,284,285,286,294,300,333,341,345,350,352,354,356,358,359,360,366,369,371,372,374,376,377,378,380,384,385,387,388,390,391,393,394,397,400,401,404,413,417,419,422,432,435,438,439,442,443,447,448,450,451,454,465,471,473,474,475,476,481,483,485,486,488,489,490,491,492,496,500,501,503,505,507,508,509,517,520,521,522,524,525,528,531,532,534,539,540,541,546,547,548,550,553,556,557,561,565,570,571,573,577,579,583,585,586,587,593,596,597,600,601,604,608,609,612,614,619,629,634,635,637,641,644,655,657,658,661,665,666,669,675,678,679,680,684,771,834 +0399_00029 10,11,19,20,179,180,256,284,285,287,309,333,334,342,345,353,356,357,371,372,381,382,383,385,407,417,421,431,435,441,442,444,447,453,471,491,494,499,517,521,525,536,542,543,549,553,554,557,565,571,574,575,576,579,580,582,583,585,591,596,598,600,604,607,609,618,619,620,624,626,635,638,640,641,642,643,652,656,661,665,668,669,672,673,678,679,680,681,685,689,690,693,699,705,709,710,711,757,820 +0399_00030 10,11,12,13,15,19,20,21,144,146,147,179,180,181,182,186,256,284,285,286,287,300,333,334,336,339,340,341,342,345,346,347,352,353,356,357,366,367,371,372,375,381,385,391,393,394,406,417,421,431,435,441,442,444,447,453,471,491,494,517,521,525,529,536,541,549,553,554,557,565,571,574,575,579,580,581,582,583,585,593,595,596,598,600,604,605,609,614,615,619,620,624,635,638,639,640,641,642,643,644,656,657,661,665,667,669,672,673,678,679,680,681,684,685,689,690,692,693,696,697,698,699,703,704,705,708,709,710,711 +0399_00031 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10,11,12,13,14,15,16,19,20,21,22,179,182,186,189,284,285,286,287,309,333,334,336,338,339,340,341,342,345,346,347,348,352,353,366,367,368,375,381,391,392,406,407,421,441,444,453,536,541,564,567,568,572,580,582,583,593,611,614,615,618,638,639,640,643,657,660,662,663,664,680,681,682,683,684,685,689,690,691,692,693,694,697,698,699,700,701,702,703,705,706,709,710,711 +0399_00038 10,11,12,15,16,17,19,179,181,182,256,257,284,285,286,287,300,333,334,337,341,345,352,367,375,376,380,390,391,393,394,397,404,406,419,451,454,485,488,505,520,561,573,597,637,644,655 +0399_00039 10,11,12,13,15,19,20,179,180,186,187,256,284,285,286,287,309,333,334,336,338,342,345,346,352,353,356,357,366,367,371,372,375,382,383,385,391,392,406,407,417,431,435,442,447,471,477,491,499,517,521,525,541,542,543,549,553,557,565,566,571,574,575,579,583,585,590,593,595,596,600,604,605,607,608,609,614,618,619,620,627,635,638,639,641,642,652,656,661,665,667,669,678,679,680,681,684,689,690,697,698,699,700,709,710,711,713,715,778 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10,11,12,19,20,21,34,179,180,186,187,256,258,284,285,287,294,309,333,334,342,345,353,354,356,357,367,371,372,375,382,383,384,385,406,407,409,415,417,421,431,433,435,442,444,447,458,459,460,466,471,477,482,491,494,499,517,521,525,532,533,535,536,542,543,549,553,554,557,565,566,571,574,575,576,579,580,582,583,585,590,591,595,596,598,600,604,605,607,609,618,619,620,624,626,627,635,638,640,641,642,643,652,654,656,661,665,667,668,669,672,673,678,679,680,681,685,689,690,691,693,694,697,698,699,701,702,705,706,709,710,711,715,721,737,741,757,763,778,784,800,804,820,826 +0399_00042 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10,11,12,13,19,20,144,145,179,180,183,186,187,193,256,284,285,287,309,333,334,335,336,340,342,345,347,353,356,357,367,371,372,375,382,383,385,407,417,431,435,442,447,471,491,499,517,521,525,542,543,549,553,557,565,568,571,572,574,575,579,583,585,591,596,600,604,607,609,618,619,620,635,638,641,642,652,656,661,664,665,668,669,678,679,680,681,689,690,691,697,698,699,700,709,710,711,712,713,715,736,756,777,778,798,799,819,841,861,862,867 +0399_00046 10,11,12,13,15,16,19,20,21,34,130,132,133,144,146,147,179,180,256,284,285,286,287,294,300,309,333,334,339,341,345,346,350,352,353,354,356,357,366,369,371,372,375,381,385,391,392,393,394,407,413,417,421,431,435,440,441,442,444,447,452,453,471,490,491,508,517,521,525,529,536,537,541,553,557,565,567,570,571,579,580,581,583,585,587,593,596,598,600,603,604,608,609,612,614,618,619,635,638,641,644,646,647,657,659,660,661,665,669,678,679,680,684,685,689,693,697,705,709,710,711 +0399_00047 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10,11,12,13,15,16,19,20,34,144,146,147,179,180,181,182,186,256,257,258,259,260,284,285,286,287,294,300,333,334,341,342,345,346,350,352,353,354,356,357,358,359,366,367,369,371,372,373,374,375,376,377,378,380,382,383,385,387,388,390,391,393,394,397,400,401,404,406,413,415,417,419,431,432,435,436,438,442,443,446,447,448,450,451,454,458,465,466,469,471,473,474,476,477,479,483,485,486,488,489,490,491,492,496,499,500,503,505,507,508,517,520,521,522,524,525,528,531,539,540,541,542,543,546,547,548,549,550,553,556,557,561,565,566,570,571,573,574,575,577,578,579,583,585,586,587,590,593,595,596,597,600,601,604,605,607,608,609,612,614,619,620,627,629,634,635,637,638,639,641,642,644,652,653,655,656,657,658,661,665,666,667,669,675,678,679,680,681,683,684,690,692,703,704,709,710,711,722,743,771,785,806,834 +0399_00053 10,11,12,15,16,17,19,20,179,181,182,256,257,284,285,286,287,333,334,341,345,352,353,356,357,358,359,366,375,376,377,380,381,382,385,388,390,391,392,397,404,406,417,419,421,431,432,438,442,443,450,451,452,453,454,465,473,477,483,485,488,491,496,499,505,507,520,524,525,531,539,540,541,542,546,549,550,556,557,561,566,571,573,574,575,586,590,593,594,595,597,601,602,605,607,613,614,620,622,623,627,629,634,637,638,639,647,652,653,655,658,666,667,675,709 +0399_00054 10,11,12,15,19,20,179,180,186,187,256,258,284,285,286,287,300,333,334,342,345,353,356,357,366,371,372,375,381,382,383,385,386,391,393,394,406,417,421,431,435,442,447,452,453,471,477,491,499,517,521,525,529,541,542,543,549,553,557,560,565,566,571,574,575,579,583,585,590,595,596,600,604,605,607,609,613,619,620,623,627,635,638,641,642,647,652,656,661,665,667,669,678,679,680,681,689,690,697,699,700,709,710,711,713,736,756,757,799,819,820 +0399_00055 10,11,12,15,16,19,179,180,186,187,214,219,220,256,258,284,285,286,287,300,333,334,341,345,352,356,357,371,372,376,377,378,385,391,392,394,417,421,431,435,438,442,447,450,452,465,471,491,496,503,517,521,525,546,547,550,553,557,561,565,571,578,579,583,585,586,593,596,600,601,604,608,609,614,619,629,634,635,641,646,655,657,658,661,665,666,669,675,678,679,680,684,689,709,710,711,759,822 +0399_00056 10,11,12,13,15,16,19,20,21,34,130,132,133,144,146,147,151,153,154,179,180,256,257,258,284,285,286,287,294,300,302,309,333,334,339,341,342,345,346,350,352,353,354,356,357,358,359,366,369,371,372,375,377,381,382,385,388,391,392,393,394,396,407,413,417,419,421,424,431,432,433,435,438,440,441,442,443,444,447,450,452,453,455,465,471,490,491,494,499,508,515,517,521,524,525,529,531,536,537,539,541,542,546,549,550,553,554,556,557,559,565,567,570,571,574,575,577,579,580,581,582,583,585,587,589,593,594,596,600,601,603,604,607,608,609,612,614,618,619,620,624,625,626,629,634,635,638,639,641,643,644,646,647,652,653,657,659,660,661,665,666,669,672,674,678,679,680,681,684,685,689,690,693,697,698,699,705,709,710,711 +0399_00057 10,11,12,13,14,15,19,20,21,22,179,182,186,189,284,285,286,287,309,333,334,336,338,339,340,341,342,345,346,347,348,352,353,366,367,368,375,381,391,392,406,407,421,433,441,444,453,536,541,564,567,568,572,580,582,583,593,611,614,615,618,638,639,640,643,660,662,663,664,680,681,682,685,687,689,690,691,693,694,697,698,699,700,701,702,705,706,709,710,711 +0399_00058 10,11,12,15,16,19,179,180,256,284,285,286,287,300,333,334,336,341,345,352,356,357,366,371,372,375,376,377,378,385,391,392,393,394,417,421,431,435,438,442,447,450,452,465,471,491,496,503,517,521,525,541,546,547,550,553,557,561,565,571,579,583,585,586,593,596,600,601,604,608,609,614,619,629,634,635,637,641,644,646,647,655,658,661,665,666,669,675,678,679,680,684,689,697,698,709,710,711,713,717,780 +0399_00059 10,11,12,13,14,15,19,20,21,22,23,179,182,186,189,193,196,284,285,286,287,309,333,334,336,338,339,340,341,342,345,346,347,348,352,353,366,367,368,375,381,391,392,406,407,417,421,431,433,435,437,441,442,444,447,449,453,491,517,525,536,541,554,557,564,565,567,568,572,580,582,583,593,600,611,614,615,616,618,638,639,640,641,642,643,660,661,662,663,664,665,672,673,679,680,681,682,685,687,689,690,691,693,694,697,698,699,701,702,705,706,709,710,711 +0399_00060 10,11,12,19,20,179,180,256,284,285,287,309,333,334,342,345,347,353,356,357,367,371,372,375,381,382,383,385,406,407,417,421,431,435,441,442,444,447,453,471,491,494,499,517,521,525,536,542,543,549,553,554,557,565,571,574,575,579,580,583,585,591,595,596,598,600,604,605,607,609,615,618,619,620,624,635,638,641,642,652,656,661,665,667,668,669,672,673,678,679,680,681,685,689,690,691,693,694,699,701,702,705,706,709,710,711,715,778 +0399_00061 10,11,15,16,19,20,21,31,34,35,144,146,147,256,257,284,286,287,294,301,315,366,367,369,375,391,397,406,408,412,413,419,421,422,423,452,454,468,476,490,497,509,519,522,541,647 +0399_00062 10,11,12,15,16,17,19,179,181,182,256,257,284,285,286,287,300,333,334,337,341,345,346,352,366,367,375,376,380,390,391,393,394,397,404,406,419,451,454,485,488,505,520,529,541,561,573,597,637,644,655 +0399_00063 10,11,12,13,19,20,21,22,116,119,144,145,179,182,183,186,284,285,287,309,333,334,335,336,338,340,342,345,347,353,367,375,381,406,407,417,421,431,435,441,442,444,447,453,491,525,536,557,568,572,574,580,583,595,600,615,618,620,638,640,641,661,663,664,667,679,680,681,682,689,690,691,697,698,699,700,701,702,709,710,711,712,713,841,846,861,862,867 +0399_00064 10,11,12,15,19,20,21,179,180,256,284,285,286,287,333,334,339,341,345,346,347,352,353,356,357,366,367,371,372,375,377,378,381,385,391,392,406,417,421,431,435,438,440,441,442,444,447,450,452,453,463,465,471,491,496,517,521,525,536,537,538,541,546,550,553,557,565,567,571,579,583,585,586,593,596,600,601,603,604,606,608,609,614,616,619,629,634,635,641,646,647,657,658,660,661,665,666,669,678,679,680,684,689,698,709,710,711,735,759,798,822 +0399_00065 10,11,12,13,19,20,21,179,183,186,190,284,285,287,309,333,334,336,340,342,345,347,353,367,375,381,406,407,417,421,431,435,441,442,444,447,453,491,517,525,536,557,565,572,574,580,582,583,600,615,618,620,638,640,641,642,643,661,665,668,679,680,681,685,689,690,691,693,694,697,698,699,700,702,705,706,709,710,711,713 +0399_00066 10,11,12,13,14,15,19,20,21,22,284,285,286,287,300,309,333,334,336,339,340,341,342,345,346,347,352,353,366,367,375,381,394,406,407,421,441,444,453,529,536,567,568,572,580,583,593,615,618,638,640,644,663,680,681,682,683,684,685,687,688,689,690,691,694,695,697,698,699,701,702,709,710,711 +0399_00067 10,11,12,13,19,20,179,180,186,187,256,258,284,285,287,309,333,334,336,342,345,353,356,357,371,372,375,381,385,407,417,421,431,433,435,441,442,444,447,453,471,491,494,517,521,525,536,553,554,557,565,571,579,580,583,585,596,598,600,604,609,618,619,624,635,638,641,642,656,661,665,669,672,673,678,679,680,681,685,689,690,693,697,698,699,700,705,709,710,711,713,735,798 +0399_00068 10,11,12,19,20,179,180,186,187,256,258,284,285,287,309,333,334,336,342,345,353,356,357,367,371,372,375,381,382,383,385,386,406,407,417,421,431,435,441,442,444,447,453,471,477,491,499,517,521,525,536,542,543,549,553,557,565,566,571,574,575,579,580,583,585,590,595,596,598,600,604,605,607,609,618,619,620,627,635,638,641,642,652,656,661,665,667,669,678,679,680,681,685,689,690,693,697,698,699,700,705,709,710,711,713,714,715,735,736,756,777,778,798,799,819 +0399_00069 10,11,12,13,14,15,19,20,21,22,179,182,186,189,284,285,286,287,309,333,334,336,338,339,340,341,342,345,346,347,348,352,353,366,367,368,375,381,391,392,406,407,421,433,441,444,453,536,541,564,567,568,572,580,582,583,593,611,614,615,618,638,639,640,643,660,662,663,664,680,681,682,685,687,689,690,691,693,694,697,698,699,700,701,702,705,706,709,710,711 +0399_00070 10,11,12,15,19,20,34,179,180,256,284,285,286,287,294,300,333,334,342,345,353,354,356,357,366,369,371,372,375,381,382,383,384,385,391,393,394,406,413,417,421,431,435,442,447,452,453,471,477,491,499,501,508,521,525,529,532,541,542,543,549,553,557,560,565,566,571,574,575,579,583,585,587,590,595,596,600,604,605,607,609,613,619,620,623,627,635,638,641,642,647,652,656,661,665,667,669,678,679,680,681,689,690,698,700,709,710,711,721,735,736,758,784,798,799,821 +0399_00071 10,11,12,13,14,15,16,19,20,21,22,179,182,186,189,284,285,286,287,302,309,333,334,336,338,339,340,341,342,345,346,347,348,352,353,366,367,368,375,381,391,392,396,406,407,419,421,432,441,443,444,453,536,539,540,541,564,567,568,572,580,582,583,593,611,614,615,618,638,639,640,643,660,662,663,664,680,681,682,685,689,690,691,693,694,697,698,699,700,701,702,705,706,709,710,711 +0399_00072 10,11,12,13,19,20,144,145,179,180,183,186,187,193,256,284,285,287,309,333,334,335,336,342,345,353,356,357,371,372,375,382,383,385,407,417,421,431,433,435,442,444,447,471,491,499,517,521,525,536,542,543,549,553,557,565,571,574,575,579,580,583,585,591,596,600,604,607,609,618,619,620,635,638,641,642,652,656,661,665,668,669,678,679,680,681,685,689,690,693,697,698,699,700,705,709,710,711,712,713,715,736,756,777,778,798,799,819,861 +0399_00073 10,11,12,13,19,20,21,22,116,119,144,145,179,182,183,186,284,285,287,309,333,334,335,336,338,340,342,345,347,353,367,375,381,406,407,417,421,431,435,441,442,444,447,453,491,525,536,557,568,572,574,580,583,595,600,615,618,620,638,640,641,661,663,664,667,679,680,681,682,689,690,691,697,698,699,700,701,702,709,710,711,712,713,841,846,861,862,867 +0399_00074 10,11,12,13,15,16,19,20,21,179,180,181,182,186,187,193,256,257,258,260,284,285,286,287,333,334,342,345,347,352,353,356,357,359,366,367,371,372,374,375,376,377,380,381,382,383,385,388,390,391,397,404,406,417,419,420,421,430,431,435,441,442,443,444,447,448,450,451,453,454,465,467,471,473,477,483,485,488,491,492,496,499,503,505,507,517,520,521,522,524,525,531,536,539,540,541,542,543,546,547,549,550,553,554,556,557,561,565,566,569,571,573,574,575,576,579,580,583,585,586,590,594,595,596,597,598,600,602,604,605,607,609,613,614,615,619,620,621,622,627,629,633,635,637,638,639,640,641,642,652,653,654,655,656,658,661,665,667,669,673,675,677,678,679,680,681,682,685,687,689,690,693,697,699,705,709,710,711,757,820 +0399_00075 10,11,12,13,19,20,144,145,179,180,183,186,187,193,256,284,285,287,309,333,334,335,336,338,342,345,353,356,357,371,372,375,382,383,385,407,417,418,428,429,431,435,442,447,461,471,491,499,517,521,525,542,543,549,553,557,565,571,574,575,579,583,585,591,596,600,604,607,609,618,619,620,635,638,641,642,652,656,661,665,668,669,678,679,680,681,689,690,697,698,699,700,709,710,711,712,713,715,736,756,777,778,798,799,819,840,841,861,862 +0399_00076 10,11,12,19,20,179,180,256,284,285,287,309,333,334,342,345,347,353,356,357,367,371,372,375,381,382,383,385,406,407,417,421,431,435,441,442,444,447,453,471,491,494,499,517,521,525,536,542,543,549,553,554,557,565,571,574,575,579,580,583,585,591,595,596,598,600,604,605,607,609,615,618,619,620,624,635,638,641,642,652,656,661,665,667,668,669,672,673,678,679,680,681,685,689,690,691,693,694,699,701,702,705,706,709,710,711,715,778 +0399_00077 10,11,12,13,19,20,179,180,186,187,256,258,284,285,287,309,333,334,342,345,353,356,357,371,372,375,382,383,385,407,417,431,435,442,447,471,491,499,517,521,525,542,543,549,553,557,565,571,574,575,579,583,585,591,596,600,604,607,609,618,619,620,635,638,641,642,652,656,661,665,668,669,678,679,680,681,689,690,697,699,709,710,711,715,778 +0399_00078 10,11,12,13,15,16,17,19,144,145,146,147,149,150,151,158,179,180,186,187,256,257,258,260,284,285,286,287,300,301,333,334,337,341,345,346,352,353,356,357,359,360,366,371,372,375,376,380,385,390,391,392,399,417,419,421,423,431,435,439,440,442,443,444,447,451,452,454,465,471,487,488,491,516,517,518,520,521,523,525,531,536,537,539,540,541,550,553,556,557,565,570,571,577,579,580,583,585,593,596,597,600,604,608,609,612,614,619,629,634,635,641,646,647,657,661,665,669,678,679,680,684,685,689,693,697,698,709,710,711,713,714,756,777,819 +0399_00079 10,11,12,13,19,20,21,179,180,256,284,285,287,309,333,334,340,342,345,347,353,356,357,367,371,372,375,381,382,383,385,406,407,417,421,431,433,435,441,442,444,447,453,471,491,494,499,517,521,525,536,542,543,549,553,554,557,565,571,574,575,576,579,580,582,583,585,591,595,596,598,600,604,605,607,609,615,618,619,620,624,626,635,638,640,641,642,643,652,654,656,661,665,667,668,669,672,678,679,680,681,685,689,690,691,693,694,697,699,700,701,702,705,706,709,710,711,713,715,736,741,756,757,778,799,804,819,820 +0399_00080 10,11,12,13,19,20,21,34,144,145,179,180,183,186,187,193,256,284,285,287,309,333,334,335,336,340,342,345,347,353,356,357,367,371,372,375,382,383,385,407,409,417,431,435,442,447,459,460,471,491,499,517,521,525,542,543,549,553,557,565,571,572,574,575,579,583,585,596,600,604,607,609,618,619,620,635,638,641,642,652,656,661,665,669,678,679,680,681,689,690,697,698,699,700,709,710,711,712,713,715,736,756,777,778,798,799,819,841,861,862 +0399_00081 10,11,12,15,19,34,214,216,217,284,285,286,287,294,333,345,346,350,352,354,366,369,375,391,392,413,421,452,490,508,541,583,593,614,646,647,657,680,684 +0399_00082 10,11,12,13,15,16,17,19,20,144,146,147,179,180,186,187,256,257,258,260,284,285,286,287,300,301,309,333,334,336,339,341,345,346,352,353,356,357,359,360,366,371,372,375,376,380,381,385,390,391,392,399,407,417,419,421,423,431,435,439,440,441,442,443,444,447,451,452,453,465,471,487,491,516,517,518,521,523,525,531,536,537,539,541,550,553,556,557,565,567,571,577,579,580,583,585,593,596,600,603,604,608,609,614,618,619,629,634,635,638,641,646,647,657,660,661,665,669,678,679,680,684,685,689,697,698,709,710,711,713,714,756,777,819 +0399_00083 10,11,12,15,16,17,34,179,181,182,256,257,284,285,286,294,300,333,334,337,341,345,346,352,366,369,375,376,380,390,391,393,394,397,404,413,419,451,454,474,476,485,488,490,505,520,529,541,561,573,597,637,644,655 +0399_00084 10,11,12,13,19,20,21,34,144,145,179,180,183,186,187,193,256,284,285,287,309,333,334,335,336,342,345,353,356,357,371,372,375,382,383,385,409,417,421,431,433,435,442,444,447,459,460,471,491,499,517,521,525,536,542,543,549,553,557,565,571,574,575,579,580,583,585,596,600,604,607,609,619,620,635,638,641,642,652,656,661,665,669,678,679,680,681,685,689,690,693,697,698,699,700,705,709,710,711,712,713,715,736,756,777,778,798,799,819,861 +0399_00085 10,11,12,15,16,19,20,21,31,34,179,180,181,182,186,256,257,258,284,285,286,287,301,315,333,341,345,347,352,353,356,359,367,371,372,375,377,378,382,385,388,391,397,408,412,417,419,421,423,435,438,440,442,443,444,447,450,452,454,465,468,471,478,483,491,494,496,499,503,516,517,519,521,524,525,531,536,539,540,542,543,546,547,549,550,553,554,556,557,565,571,574,575,577,578,579,580,583,585,586,593,596,598,600,601,604,607,608,609,614,617,619,620,624,629,634,635,638,641,642,645,646,652,656,657,658,661,665,666,669,672,673,678,679,680,683,684,686,687 +0399_00086 10,11,12,19,20,21,31,34,35,284,285,287,294,315,333,345,347,350,353,354,367,369,375,381,406,408,412,421,441,444,453,536,580,615,638,682,687,688 +0399_00087 10,11,12,13,14,15,19,20,21,22,284,285,286,287,300,309,333,334,336,339,340,341,342,345,346,347,352,353,366,367,375,381,394,406,407,421,441,444,453,529,536,567,568,572,580,583,593,615,618,638,640,644,663,680,681,682,683,684,685,687,688,689,690,691,694,695,697,698,699,701,709,710,711 +0399_00088 10,11,12,19,20,179,180,186,187,256,258,284,285,287,309,333,334,342,345,353,356,357,367,371,372,375,382,383,385,406,407,417,421,431,433,435,442,444,447,471,477,491,494,499,517,521,525,536,542,543,549,553,554,557,565,566,571,574,575,576,579,580,582,583,585,590,591,595,596,598,600,604,605,607,609,618,619,620,624,626,627,635,638,640,641,642,643,652,654,656,661,665,667,668,669,672,673,678,679,680,681,685,689,690,691,693,694,697,698,699,701,702,705,706,709,710,711,715,741,757,778,804,820 +0399_00089 10,11,12,15,16,116,117,179,180,181,182,186,256,257,258,284,285,286,300,333,334,336,341,345,352,356,358,359,371,372,375,376,377,378,380,385,388,390,391,393,394,397,404,417,419,432,435,438,442,443,447,450,451,454,465,471,473,483,485,488,491,496,503,505,507,517,520,521,524,525,531,539,540,546,547,550,553,556,557,561,565,571,573,579,583,585,586,593,594,596,597,600,601,602,604,608,609,614,619,622,629,634,635,637,641,644,655,658,661,665,666,669,675,678,679,680,684,689,709,710 +0399_00090 10,11,12,15,16,19,20,31,34,35,179,180,181,182,186,256,257,258,284,285,286,287,294,301,315,333,334,341,345,352,353,356,357,358,359,366,367,369,371,372,375,377,378,382,385,386,387,388,391,397,408,412,417,419,421,423,431,432,435,438,440,442,443,444,447,450,452,454,465,471,478,491,494,496,497,503,516,517,519,521,522,524,525,531,536,539,540,541,546,547,550,553,554,556,557,565,571,577,579,580,581,583,585,586,593,594,596,598,600,601,602,604,608,609,614,619,622,624,625,629,634,635,641,647,658,661,665,666,669,672,673,674,678,679,680,684,685,689,693,705,709,710,711,759,822 +0399_00091 10,11,12,13,19,20,21,144,145,179,180,183,186,190,193,284,285,287,333,334,335,336,338,342,345,353,375,381,406,417,421,431,433,435,441,442,444,447,453,463,491,525,536,538,554,557,565,580,583,600,606,615,638,641,661,665,672,679,680,681,685,689,690,693,697,698,699,700,705,709,710,711,712,713,777,798,819,840,841,861,862 +0399_00092 10,11,12,13,19,20,21,144,145,179,180,183,186,187,193,284,285,287,333,334,335,336,338,342,345,353,375,381,406,417,421,431,433,435,441,442,444,447,453,463,491,525,536,538,554,557,580,583,600,606,615,638,641,661,672,679,680,681,685,689,690,693,697,698,699,700,705,709,710,711,712,713,777,798,819,840,841,861,862 +0399_00093 10,11,12,13,19,20,21,144,145,179,180,183,186,190,193,284,285,287,333,334,335,336,338,342,345,353,375,381,406,417,421,431,433,435,441,442,444,447,453,463,491,525,536,538,554,557,565,574,580,583,595,600,606,615,638,641,661,665,667,672,679,680,681,685,689,690,693,697,698,699,700,705,709,710,711,712,713,777,798,819,840,841,861,862 +0399_00094 10,11,12,19,20,179,180,256,284,285,287,309,333,334,336,345,353,356,357,371,372,375,381,385,407,417,421,431,435,441,442,444,447,453,471,491,517,521,525,536,553,557,565,571,579,580,583,585,596,598,600,604,609,618,619,635,638,641,642,656,661,665,669,678,679,680,681,685,689,690,693,697,698,699,705,709,710,711,713,714,777 +0399_00095 10,11,12,15,16,19,20,31,34,179,181,182,256,257,284,285,286,287,315,333,334,336,341,345,347,352,353,356,358,359,360,367,371,372,375,376,377,380,382,385,388,390,391,397,404,408,412,417,419,432,435,438,439,442,443,447,450,451,454,465,473,483,485,488,491,496,499,503,505,507,520,524,525,531,539,540,542,543,546,547,549,550,556,557,561,571,573,574,575,586,593,594,597,600,601,602,607,614,620,622,629,634,637,638,639,652,653,655,657,658,666,675 +0399_00096 10,11,12,15,16,19,20,31,34,179,181,182,256,257,284,285,286,287,315,333,341,345,346,352,353,356,358,359,366,367,371,372,375,376,377,380,382,385,388,390,391,392,397,404,408,412,417,419,432,435,438,442,443,447,450,451,454,465,473,483,485,488,491,496,499,503,505,507,520,524,525,531,539,540,541,542,543,546,547,549,550,556,557,561,571,573,574,575,586,593,594,597,600,601,602,607,614,620,622,629,634,637,638,639,652,653,655,657,658,666,675 +0399_00097 10,11,12,19,20,179,180,256,284,285,287,309,333,334,335,342,345,347,353,356,357,367,371,372,375,381,382,383,385,406,407,417,421,431,435,441,442,444,447,453,471,477,491,499,517,521,525,536,542,543,549,553,557,565,566,571,574,575,579,580,583,585,590,595,596,600,604,605,607,609,615,618,619,620,621,627,633,635,638,641,642,652,656,661,665,667,669,678,679,680,681,685,689,690,691,694,699,700,701,709,710,711,712,714,736,757,777,799,820 +0399_00098 10,11,12,13,15,16,19,34,179,180,181,182,186,256,284,285,286,287,294,333,334,337,339,341,345,346,352,356,366,369,371,372,375,376,377,378,385,391,392,413,417,419,421,435,438,442,447,450,451,452,454,465,471,476,488,490,491,496,503,517,520,521,525,541,546,547,550,553,557,561,565,571,579,583,585,586,593,596,597,600,601,604,608,609,614,619,629,634,635,637,641,646,647,655,658,661,665,666,669,675,678,679,680,684 +0399_00099 10,11,12,13,15,19,20,179,180,181,182,186,187,193,256,257,258,260,284,285,286,287,333,340,342,345,346,347,352,353,356,359,366,367,371,372,373,374,375,377,382,383,385,388,391,397,404,406,417,419,435,436,442,443,446,447,448,450,454,465,471,473,477,483,491,492,496,499,503,507,517,521,522,524,525,531,539,540,541,542,543,546,547,549,550,553,556,557,565,566,568,571,574,575,577,578,579,583,585,586,590,593,595,596,600,601,604,605,607,608,609,613,614,615,619,620,621,627,629,633,634,635,638,641,642,652,656,657,658,661,663,665,666,667,669,678,679,680,681,682,684,690,692,720,783 +0399_00100 10,11,12,13,19,20,21,179,180,183,185,186,193,256,284,285,287,309,333,334,336,338,342,345,353,356,357,371,372,375,381,382,383,385,406,407,417,421,431,435,441,442,444,447,453,471,477,491,499,521,525,536,542,543,549,553,554,557,565,566,571,574,575,576,579,580,583,585,590,591,595,596,600,604,605,607,609,615,618,619,620,621,627,633,635,638,640,641,642,652,654,656,661,665,667,668,669,672,673,678,679,680,681,685,689,690,691,693,697,698,699,700,701,702,705,709,710,711,713,714,736,741,757,777,799,804,820 +0399_00101 10,11,12,13,19,20,21,179,182,183,186,190,193,284,285,287,309,333,334,335,336,340,342,345,347,353,367,375,381,406,407,417,421,431,435,441,442,444,447,453,491,517,525,536,557,565,572,580,582,583,600,615,618,638,640,641,642,643,661,665,679,680,681,685,689,690,693,694,697,698,699,700,705,706,709,710,711,712,713 diff --git a/processed_data/0399/0399_fingerprints_pubchem_isomeric_success.tsv b/processed_data/0399/0399_fingerprints_pubchem_isomeric_success.tsv new file mode 100644 index 000000000..f73836b17 --- /dev/null +++ b/processed_data/0399/0399_fingerprints_pubchem_isomeric_success.tsv @@ -0,0 +1,102 @@ +id bits.on +0399_00001 10,11,12,15,19,20,179,180,256,284,285,286,287,300,309,333,341,342,345,352,353,356,371,372,375,377,378,382,383,385,391,393,394,407,417,421,435,438,440,442,444,447,450,452,465,471,491,496,499,503,517,521,525,542,543,546,547,549,550,553,557,565,571,574,575,579,583,585,586,591,593,596,600,601,604,607,608,609,614,618,619,620,629,634,635,638,641,642,644,646,652,656,657,658,661,665,666,668,669,678,679,680,681,683,684,690,722,785 +0399_00002 10,11,12,15,16,17,19,20,34,179,180,181,182,186,256,257,258,284,285,286,294,300,306,333,341,345,346,352,354,356,359,366,371,372,373,374,376,377,378,380,384,385,388,390,391,394,397,404,415,417,419,435,436,438,442,443,446,447,448,450,451,454,458,460,465,466,471,473,483,484,485,488,491,492,496,503,505,507,517,520,521,522,524,525,531,532,533,539,540,541,546,547,550,553,556,557,561,565,571,573,577,579,583,585,586,593,594,596,597,600,601,602,604,608,609,614,619,622,629,634,635,637,641,644,655,658,661,665,666,669,675,678,679,680,684,726,789 +0399_00003 10,11,12,15,19,179,180,256,284,285,286,287,300,333,334,339,341,342,345,346,352,353,356,357,366,371,372,375,385,391,393,394,417,421,431,433,435,442,444,447,471,491,494,517,521,525,529,536,537,541,553,554,557,565,571,579,580,583,585,593,596,598,600,603,604,608,609,614,619,624,635,641,644,661,665,669,672,673,678,679,680,684,685,689,693,697,705,709,710,711 +0399_00004 10,11,12,15,16,17,19,20,21,144,146,147,151,154,179,181,182,256,257,284,285,286,287,301,302,333,340,342,345,346,347,352,353,356,366,367,371,372,377,381,382,385,391,392,396,402,406,410,417,419,421,424,433,435,436,440,442,443,444,447,448,450,452,453,455,456,462,465,468,471,477,491,493,494,499,503,515,516,517,519,521,525,536,539,541,542,543,546,547,549,550,553,554,556,557,559,565,566,567,571,574,575,577,579,580,583,585,590,593,594,595,596,598,600,601,604,605,607,608,609,613,614,615,616,620,621,624,627,633,634,635,638,641,642,645,646,647,652,656,657,660,661,665,666,667,669,672,673,678,679,681,683,684,685,686 +0399_00005 10,11,12,15,16,17,19,20,179,181,182,186,188,189,193,195,196,256,257,258,259,284,285,286,287,300,309,333,334,342,345,346,352,353,356,357,359,360,366,371,373,374,375,376,377,379,380,381,382,383,385,386,388,389,390,391,392,393,394,397,398,404,407,417,419,421,431,433,436,439,441,442,443,444,446,447,448,450,451,453,454,465,471,473,483,485,488,491,492,494,496,505,507,520,521,522,524,525,529,531,536,539,541,546,549,550,553,554,556,557,561,565,570,571,573,574,575,577,578,579,580,581,582,583,585,586,589,593,594,596,597,598,601,602,604,608,609,612,614,618,619,620,622,624,625,629,634,635,637,638,639,641,642,643,644,655,656,657,658,661,665,666,668,669,672,673,674,675,678,679,681,684,685,692,696,703,709,710 +0399_00006 10,11,12,15,179,180,256,284,285,286,300,333,334,339,341,345,346,352,356,357,366,371,372,375,385,394,417,431,435,442,447,471,491,517,521,525,529,553,557,565,571,579,583,585,593,596,600,604,608,609,619,635,641,644,661,665,669,678,679,680,684,689,697,709,710,711 +0399_00007 10,11,12,19,20,21,116,119,144,145,179,182,183,186,284,285,287,309,333,334,335,338,340,342,345,347,353,367,375,406,407,417,421,431,433,435,442,444,447,463,491,525,536,538,554,557,568,572,574,580,583,595,600,615,618,620,638,640,641,642,661,663,664,667,672,673,679,680,681,682,685,687,689,690,691,693,694,697,698,699,700,701,702,705,706,709,710,711,712,713,841,846,861,862,867 +0399_00008 10,11,15,16,17,19,179,181,182,256,257,284,285,286,287,300,345,346,352,366,375,376,380,390,391,393,394,397,400,401,404,419,421,451,452,454,485,488,489,505,520,529,541,561,573,597,637,644,648,655 +0399_00009 10,11,12,15,16,19,20,21,144,146,147,151,154,256,257,284,285,286,287,301,302,333,342,345,346,347,352,353,356,366,367,371,372,377,381,382,385,391,396,402,406,410,417,419,421,424,433,435,436,440,442,443,444,447,448,450,452,453,455,456,462,465,468,471,477,491,493,494,499,503,515,516,517,519,521,525,536,539,541,542,543,546,547,549,550,553,554,556,557,559,565,566,567,571,574,575,577,579,580,583,585,590,593,595,596,598,600,601,604,605,607,608,609,613,615,616,620,621,624,627,633,634,635,638,641,642,645,646,647,652,656,660,661,665,666,667,669,672,673,678,679,681,683,684,685,686 +0399_00010 10,11,12,15,19,20,144,150,179,180,256,284,285,286,287,300,333,334,339,341,342,345,346,352,353,356,357,366,367,368,371,372,375,381,382,383,385,394,406,417,431,435,442,447,471,477,491,499,517,521,525,529,542,543,545,549,553,557,564,565,566,568,571,574,575,579,583,585,590,593,595,596,600,604,605,607,608,609,611,619,620,627,631,635,638,641,642,644,652,656,661,662,663,665,667,669,678,679,680,681,684,689,690,692,697,699,700,704,709,710,711,715,736,762,778,799,825 +0399_00011 10,11,12,15,19,20,144,150,179,180,256,284,285,286,287,300,333,334,339,341,342,345,346,352,353,356,357,366,367,368,371,372,375,381,382,383,385,391,393,394,406,417,431,435,442,447,471,477,491,499,517,521,525,529,541,542,543,545,549,553,557,564,565,566,568,571,574,575,579,583,585,590,593,595,596,600,604,605,607,608,609,611,614,619,620,627,631,635,638,641,642,644,652,656,661,662,663,665,667,669,678,679,680,681,684,689,690,692,697,699,700,703,704,709,710,711,715,736,762,778,799,825 +0399_00012 10,11,12,15,179,180,256,284,285,286,300,333,334,339,341,345,346,352,356,357,366,371,372,375,385,391,393,394,417,431,435,442,447,471,491,517,521,525,529,541,553,557,565,571,579,583,585,593,596,600,604,608,609,614,619,635,641,644,661,665,669,678,679,680,684,689,697,709,710,711 +0399_00013 10,11,15,16,19,20,34,284,285,286,287,294,300,302,345,352,354,366,369,375,381,391,393,394,396,413,419,421,443,452,453,508,529,540,541,560,647 +0399_00014 10,11,12,13,15,16,19,20,21,34,144,146,147,179,182,284,285,286,287,294,300,309,333,334,336,339,340,341,342,345,346,347,350,352,353,354,366,367,369,375,391,392,393,394,406,407,413,421,440,444,452,508,529,536,537,541,567,568,570,572,580,583,587,593,603,612,614,615,616,618,638,639,640,644,646,647,657,660,663,664,680,681,682,683,684,685,689,690,691,692,693,696,697,699,702,703,704,705,709,710,711 +0399_00015 10,11,12,15,16,17,19,20,179,180,181,182,186,256,257,258,284,285,286,287,300,333,334,342,345,346,352,353,356,357,359,366,367,371,372,373,374,375,376,377,379,380,382,383,385,388,390,391,394,397,404,406,417,419,431,435,436,439,442,443,446,447,448,450,451,454,465,471,473,477,483,485,488,491,492,496,499,505,507,520,521,522,524,525,531,539,541,542,543,545,546,549,550,553,556,557,561,565,566,568,571,573,574,575,576,577,579,583,585,586,590,593,594,595,596,597,600,602,604,605,607,609,614,619,620,622,627,629,631,635,637,638,640,641,642,652,654,655,656,658,661,663,665,666,667,669,675,678,679,680,681,684,689,690,691,697,698,699,700,701,702,709,710,711,715,736,741,762,778,799,804,825 +0399_00016 10,11,12,15,16,17,19,20,34,35,144,146,147,179,180,256,257,258,284,285,286,294,300,301,306,309,333,341,345,352,354,356,359,371,372,375,376,377,378,380,384,385,394,409,413,415,417,419,422,423,435,438,442,443,447,450,451,458,459,465,466,468,471,481,482,487,490,491,503,508,516,517,518,521,525,532,533,540,546,547,550,553,557,565,571,579,583,585,593,596,600,601,604,608,609,619,634,635,641,644,645,661,665,666,669,678,679,680,684,726,789 +0399_00017 10,11,12,13,15,16,17,34,144,147,179,180,181,182,186,214,219,220,256,257,258,284,285,286,294,300,333,334,341,345,346,352,354,356,357,366,371,372,375,376,377,378,384,385,391,392,393,394,413,417,419,422,431,435,438,439,442,443,447,450,451,454,465,471,472,481,488,490,491,496,501,503,508,509,512,514,517,520,521,525,532,533,539,541,546,547,548,550,553,556,557,565,570,571,577,578,579,583,585,586,587,593,594,596,597,600,601,604,608,609,612,614,619,629,634,635,641,644,657,658,659,661,665,666,669,678,679,680,684,709,710,771,834 +0399_00018 10,11,12,15,19,20,144,150,179,180,256,284,285,286,287,300,333,334,339,341,342,345,346,352,353,356,357,366,367,368,371,372,375,381,382,383,385,391,393,394,406,417,431,435,442,447,471,477,491,499,517,521,525,529,541,542,543,545,549,553,557,564,565,566,568,571,574,575,579,583,585,590,593,595,596,600,604,605,607,608,609,611,614,619,620,627,631,635,638,641,642,644,652,656,657,661,662,663,665,667,669,678,679,680,681,684,689,690,692,697,699,700,703,704,709,710,711,715,736,762,778,799,825 +0399_00019 10,11,12,15,16,19,144,146,147,179,180,256,257,258,284,285,286,287,300,301,333,341,345,352,353,356,358,359,366,371,372,375,377,378,382,385,388,391,394,397,417,419,421,423,432,435,438,440,442,443,444,447,450,452,454,465,468,471,478,483,491,494,496,497,500,503,516,517,519,521,522,524,525,531,536,537,539,540,541,546,547,548,550,553,554,556,557,565,570,571,578,579,580,581,583,585,586,593,594,596,600,601,602,604,608,609,612,614,617,619,622,624,625,629,634,635,641,645,646,657,658,661,665,666,669,672,674,678,679,680,684 +0399_00020 10,11,12,15,16,17,19,20,34,179,180,181,182,186,256,257,258,284,285,286,294,300,306,333,341,345,352,354,356,358,359,371,372,375,376,377,378,380,384,385,388,390,391,394,397,404,415,417,419,432,435,438,442,443,447,450,451,454,458,460,465,466,471,473,483,484,485,488,491,496,503,505,507,517,520,521,524,525,531,532,533,539,540,546,547,550,553,556,557,561,565,571,573,579,583,585,586,593,594,596,597,600,601,602,604,608,609,614,619,622,629,634,635,637,641,644,655,658,661,665,666,669,675,678,679,680,684,726,789 +0399_00021 10,11,12,15,16,19,20,144,146,147,179,180,256,257,258,284,285,286,287,300,333,341,345,352,356,358,359,367,371,372,375,376,377,378,380,381,385,387,388,390,391,393,394,397,400,401,404,406,417,419,421,432,435,438,442,443,447,450,451,452,453,454,465,471,473,483,485,486,488,489,491,496,500,503,505,507,517,520,521,524,525,528,531,539,540,546,547,548,550,553,556,557,560,561,565,570,571,573,577,579,583,585,586,593,596,597,600,601,604,608,609,612,614,619,629,634,635,637,641,644,648,655,658,661,665,666,669,675,678,679,680,684,771,834 +0399_00022 10,11,12,15,16,19,20,34,144,146,147,179,180,256,257,258,284,285,286,287,294,300,302,306,333,341,342,345,352,353,354,356,359,371,372,375,376,377,378,379,380,382,384,385,388,394,396,415,417,419,421,424,433,435,438,439,442,443,444,447,450,451,455,458,460,465,466,471,484,491,494,499,503,515,517,521,524,525,531,532,533,536,539,540,542,543,546,547,549,550,553,554,556,557,559,565,571,574,579,581,583,585,593,596,600,601,604,608,609,619,625,634,635,639,641,644,653,661,665,666,669,674,678,679,680,684,726,789 +0399_00023 10,11,12,15,16,17,19,179,181,182,256,257,284,285,286,287,300,333,339,341,345,346,352,366,375,376,380,390,391,393,394,397,400,401,404,419,421,451,452,454,485,488,489,505,520,529,541,561,573,597,637,644,648,655 +0399_00024 10,11,12,13,15,19,20,21,144,146,147,179,180,181,182,186,256,284,285,286,287,309,333,334,336,339,340,341,342,345,346,347,352,353,356,357,366,367,371,372,375,381,385,391,392,406,407,417,421,431,435,441,442,444,447,453,471,491,494,517,521,525,536,541,549,553,554,557,565,571,574,575,579,580,581,582,583,585,593,595,596,598,600,604,605,609,614,615,618,619,620,624,635,638,639,640,641,642,643,656,657,661,665,667,669,672,673,678,679,680,681,684,685,689,690,692,693,696,697,698,699,703,704,705,708,709,710,711 +0399_00025 10,11,12,15,19,20,21,144,146,147,179,180,181,182,186,256,284,285,286,287,300,333,334,336,339,340,341,342,345,346,347,352,353,356,357,366,367,371,372,381,385,391,393,394,406,417,421,431,435,441,442,444,447,453,471,491,494,517,521,525,529,536,541,549,553,554,557,565,571,574,575,579,580,581,582,583,585,593,595,596,598,600,604,605,609,614,615,619,620,624,635,638,639,640,641,642,643,644,656,657,661,665,667,669,672,673,678,679,680,681,684,685,689,690,692,693,696,697,698,699,703,704,705,708,709,710,711 +0399_00026 10,11,15,19,20,31,34,35,284,285,286,287,294,300,315,345,350,352,353,354,366,367,369,375,391,393,394,408,412,421,440,444,452,529,541,644,647 +0399_00027 10,11,12,13,15,19,20,21,144,146,147,179,180,181,182,186,256,284,285,286,287,333,334,336,339,340,341,342,345,346,347,352,353,356,357,366,367,371,372,375,381,385,391,392,406,417,421,431,435,441,442,444,447,453,471,491,494,517,521,525,536,541,549,553,554,557,565,571,574,575,579,580,581,582,583,585,593,595,596,598,600,604,605,609,614,615,619,620,624,635,638,639,640,641,642,643,656,657,661,665,667,669,672,673,678,679,680,681,684,685,689,690,692,693,696,697,698,699,703,704,705,708,709,710,711 +0399_00028 10,11,12,15,16,34,144,146,147,151,153,154,179,180,256,257,258,259,260,284,285,286,294,300,333,341,345,350,352,354,356,358,359,360,366,369,371,372,374,376,377,378,380,384,385,387,388,390,391,393,394,397,400,401,404,413,417,419,422,432,435,438,439,442,443,447,448,450,451,454,465,471,473,474,475,476,481,483,485,486,488,489,490,491,492,496,500,501,503,505,507,508,509,517,520,521,522,524,525,528,531,532,534,539,540,541,546,547,548,550,553,556,557,561,565,570,571,573,577,579,583,585,586,587,593,596,597,600,601,604,608,609,612,614,619,629,634,635,637,641,644,655,657,658,661,665,666,669,675,678,679,680,684,771,834 +0399_00029 10,11,19,20,179,180,256,284,285,287,309,333,334,342,345,353,356,357,371,372,381,382,383,385,407,417,421,431,435,441,442,444,447,453,471,491,494,499,517,521,525,536,542,543,549,553,554,557,565,571,574,575,576,579,580,582,583,585,591,596,598,600,604,607,609,618,619,620,624,626,635,638,640,641,642,643,652,656,661,665,668,669,672,673,678,679,680,681,685,689,690,693,699,705,709,710,711,757,820 +0399_00030 10,11,12,13,15,19,20,21,144,146,147,179,180,181,182,186,256,284,285,286,287,300,333,334,336,339,340,341,342,345,346,347,352,353,356,357,366,367,371,372,375,381,385,391,393,394,406,417,421,431,435,441,442,444,447,453,471,491,494,517,521,525,529,536,541,549,553,554,557,565,571,574,575,579,580,581,582,583,585,593,595,596,598,600,604,605,609,614,615,619,620,624,635,638,639,640,641,642,643,644,656,657,661,665,667,669,672,673,678,679,680,681,684,685,689,690,692,693,696,697,698,699,703,704,705,708,709,710,711 +0399_00031 10,11,12,15,16,17,19,179,181,182,256,257,284,285,286,287,300,333,334,337,341,345,346,352,366,375,376,380,390,391,393,394,397,400,401,404,419,421,451,452,454,485,488,489,505,520,529,541,561,573,597,637,644,648,655 +0399_00032 10,11,12,15,19,20,21,144,150,179,180,181,182,186,256,257,258,284,285,286,287,309,333,334,341,342,345,346,352,353,356,357,358,359,366,367,368,371,372,373,374,375,377,378,381,382,383,385,386,387,388,391,392,397,398,404,406,407,417,419,421,431,432,433,435,436,438,441,442,443,444,446,447,448,450,453,454,465,471,473,477,483,491,492,494,496,499,503,507,521,522,524,525,531,536,539,540,541,542,543,545,546,547,549,550,553,554,556,557,564,565,566,568,571,574,575,577,578,579,580,581,582,583,585,586,589,590,593,595,596,598,601,604,605,607,608,609,611,614,618,619,620,624,625,627,629,631,634,635,638,639,641,642,643,652,653,656,657,658,661,662,663,665,666,667,668,669,672,673,674,678,679,680,681,683,684,685,687,689,690,692,693,694,696,697,698,699,700,703,704,705,706,708,709,710,711,715,722,736,743,759,762,778,785,799,806,822,825 +0399_00033 10,11,12,13,15,19,20,21,144,146,147,179,180,181,182,186,256,284,285,286,287,333,334,336,339,340,341,342,345,346,347,352,353,356,357,366,367,371,372,375,381,385,391,392,406,417,421,431,435,441,442,444,447,453,471,491,494,517,521,525,536,541,549,553,554,557,565,571,574,575,579,580,581,582,583,585,593,595,596,598,600,604,605,609,614,615,619,620,624,635,638,639,640,641,642,643,656,657,661,665,667,669,672,673,678,679,680,681,684,685,689,690,692,693,696,697,698,699,703,704,705,708,709,710,711 +0399_00034 10,11,12,19,20,179,180,256,284,285,287,309,333,334,342,345,353,356,357,367,371,372,375,381,382,383,385,406,407,417,421,431,435,441,442,444,447,453,471,491,494,499,517,521,525,536,542,543,549,553,554,557,565,571,574,575,579,580,583,585,591,595,596,598,600,604,605,607,609,618,619,620,624,635,638,641,642,652,656,661,665,667,668,669,672,673,678,679,680,681,685,689,690,691,693,694,699,701,702,705,706,709,710,711,715,778 +0399_00035 10,11,12,13,19,20,21,144,147,150,151,179,180,182,185,186,193,256,257,258,284,285,287,333,334,336,342,345,347,348,353,356,357,367,368,371,372,375,381,382,383,385,386,406,410,417,421,431,433,435,441,442,444,447,453,471,477,491,494,499,521,525,536,542,543,549,553,554,557,564,565,566,571,574,575,576,579,580,582,583,585,589,590,595,596,598,604,605,607,609,611,615,619,620,621,623,624,626,627,633,635,638,640,641,642,643,652,654,656,661,662,665,667,669,672,678,679,680,681,682,685,687,689,690,691,693,694,695,697,698,699,700,701,702,705,706,707,709,710,711,713,715,735,741,757,778,798,804,820 +0399_00036 10,11,12,13,19,20,21,144,148,150,151,157,158,179,180,182,186,256,257,258,284,285,287,309,333,334,338,342,345,347,348,353,356,357,367,368,371,372,375,381,382,383,385,386,406,407,410,417,421,431,433,435,441,442,444,447,453,471,477,491,494,499,517,521,525,536,542,543,549,553,554,557,564,565,566,568,571,574,575,576,579,580,582,583,585,589,590,595,596,598,604,605,607,609,611,615,618,619,620,621,623,624,626,627,633,635,638,640,641,642,643,652,654,656,661,662,663,664,665,667,668,669,672,678,679,680,681,682,685,687,689,690,691,693,694,695,697,698,699,700,701,702,705,706,707,709,710,711,713,715,735,741,757,778,798,804,820,861 +0399_00037 10,11,12,13,14,15,16,19,20,21,22,179,182,186,189,284,285,286,287,309,333,334,336,338,339,340,341,342,345,346,347,348,352,353,366,367,368,375,381,391,392,406,407,421,441,444,453,536,541,564,567,568,572,580,582,583,593,611,614,615,618,638,639,640,643,657,660,662,663,664,680,681,682,683,684,685,689,690,691,692,693,694,697,698,699,700,701,702,703,705,706,709,710,711 +0399_00038 10,11,12,15,16,17,19,179,181,182,256,257,284,285,286,287,300,333,334,337,341,345,352,367,375,376,380,390,391,393,394,397,404,406,419,451,454,485,488,505,520,561,573,597,637,644,655 +0399_00039 10,11,12,13,15,19,20,179,180,186,187,256,284,285,286,287,309,333,334,336,338,342,345,346,352,353,356,357,366,367,371,372,375,382,383,385,391,392,406,407,417,431,435,442,447,471,477,491,499,517,521,525,541,542,543,549,553,557,565,566,571,574,575,579,583,585,590,593,595,596,600,604,605,607,608,609,614,618,619,620,627,635,638,639,641,642,652,656,661,665,667,669,678,679,680,681,684,689,690,697,698,699,700,709,710,711,713,715,778 +0399_00040 10,11,12,13,19,20,21,144,150,151,157,179,180,182,185,186,193,256,257,258,284,285,287,333,334,336,342,345,347,348,353,356,357,367,368,371,372,375,381,382,383,385,386,406,410,417,421,431,433,435,441,442,444,447,453,471,477,491,494,499,517,521,525,536,542,543,549,553,554,557,564,565,566,571,574,575,576,579,580,582,583,585,589,590,595,596,598,600,604,605,607,609,611,615,619,620,621,623,624,626,627,633,635,638,640,641,642,643,652,654,656,661,662,665,667,669,672,678,679,680,681,682,685,687,689,690,691,693,694,695,697,698,699,700,701,702,705,706,707,709,710,711,713,715,735,741,757,778,798,804,820 +0399_00041 10,11,12,19,20,21,34,179,180,186,187,256,258,284,285,287,294,309,333,334,342,345,353,354,356,357,367,371,372,375,382,383,384,385,406,407,409,415,417,421,431,433,435,442,444,447,458,459,460,466,471,477,482,491,494,499,517,521,525,532,533,535,536,542,543,549,553,554,557,565,566,571,574,575,576,579,580,582,583,585,590,591,595,596,598,600,604,605,607,609,618,619,620,624,626,627,635,638,640,641,642,643,652,654,656,661,665,667,668,669,672,673,678,679,680,681,685,689,690,691,693,694,697,698,699,701,702,705,706,709,710,711,715,721,737,741,757,763,778,784,800,804,820,826 +0399_00042 10,11,12,19,20,21,179,180,186,187,256,258,284,285,287,309,333,334,342,345,353,356,357,371,372,382,383,385,407,417,421,431,433,435,442,444,447,471,491,494,499,517,521,525,536,542,543,549,553,554,557,565,571,574,575,576,579,580,582,583,585,591,596,598,600,604,607,609,618,619,620,624,626,635,638,640,641,642,643,652,654,656,661,665,668,669,672,673,678,679,680,681,685,689,690,691,693,694,697,698,699,702,705,706,709,710,711,715,741,757,778,804,820 +0399_00043 10,11,12,15,16,19,20,34,179,180,184,185,186,256,284,285,286,287,300,306,333,334,339,341,345,346,352,353,356,357,366,371,372,375,377,378,385,391,394,417,421,431,435,438,440,442,444,447,450,452,460,465,471,491,494,503,517,521,525,536,541,546,547,550,553,554,557,565,571,579,580,581,583,585,593,594,596,598,600,601,604,608,609,614,619,624,625,629,634,635,641,644,646,647,657,661,665,666,669,672,673,674,678,679,680,684,685,689,693,705,709,710,711,759,822 +0399_00044 10,11,12,13,19,20,21,144,147,148,150,151,158,179,180,182,186,256,257,258,284,285,287,333,334,336,342,345,347,348,353,356,357,367,368,371,372,375,381,382,383,385,386,406,410,417,421,431,433,435,441,442,444,447,453,471,477,491,494,499,521,525,536,542,543,549,553,554,557,564,565,566,571,574,575,576,579,580,582,583,585,589,590,595,596,598,604,605,607,609,611,615,619,620,621,623,624,626,627,633,635,638,640,641,642,643,652,654,656,661,662,665,667,669,672,678,679,680,681,682,685,687,689,690,691,693,694,695,697,698,699,700,701,702,705,706,707,709,710,711,713,715,735,741,757,778,798,804,820,861 +0399_00045 10,11,12,13,19,20,144,145,179,180,183,186,187,193,256,284,285,287,309,333,334,335,336,340,342,345,347,353,356,357,367,371,372,375,382,383,385,407,417,431,435,442,447,471,491,499,517,521,525,542,543,549,553,557,565,568,571,572,574,575,579,583,585,591,596,600,604,607,609,618,619,620,635,638,641,642,652,656,661,664,665,668,669,678,679,680,681,689,690,691,697,698,699,700,709,710,711,712,713,715,736,756,777,778,798,799,819,841,861,862,867 +0399_00046 10,11,12,13,15,16,19,20,21,34,130,132,133,144,146,147,179,180,256,284,285,286,287,294,300,309,333,334,339,341,345,346,350,352,353,354,356,357,366,369,371,372,375,381,385,391,392,393,394,407,413,417,421,431,435,440,441,442,444,447,452,453,471,490,491,508,517,521,525,529,536,537,541,553,557,565,567,570,571,579,580,581,583,585,587,593,596,598,600,603,604,608,609,612,614,618,619,635,638,641,644,646,647,657,659,660,661,665,669,678,679,680,684,685,689,693,697,705,709,710,711 +0399_00047 10,11,12,15,16,19,20,179,181,182,186,188,189,256,257,258,259,284,285,286,287,309,333,334,341,342,345,346,352,353,356,357,358,359,360,366,371,372,373,374,375,376,377,379,380,381,382,383,385,386,388,389,390,391,392,397,398,404,407,417,419,421,431,432,433,435,436,438,439,441,442,443,444,446,447,448,450,451,453,454,465,471,473,483,485,488,491,492,494,496,503,505,507,517,520,521,522,524,525,531,536,539,540,541,546,547,549,550,553,554,556,557,561,565,571,573,574,575,577,578,579,580,581,582,583,585,586,589,593,596,597,598,600,601,604,608,609,614,618,619,620,624,625,629,634,635,637,638,639,641,642,643,655,656,657,658,661,665,666,668,669,672,673,674,675,678,679,680,681,684,685,689,690,692,693,696,697,698,699,703,705,708,709,710,711 +0399_00048 10,11,12,13,19,20,21,144,148,150,151,157,158,179,180,182,186,256,257,258,284,285,287,333,334,336,342,345,347,348,353,356,357,367,368,371,372,375,381,382,383,385,386,406,410,417,421,431,433,435,441,442,444,447,453,471,477,491,494,499,517,521,525,536,542,543,549,553,554,557,564,565,566,571,574,575,576,579,580,582,583,585,589,590,595,596,598,600,604,605,607,609,611,615,619,620,621,623,624,626,627,633,635,638,640,641,642,643,652,654,656,661,662,665,667,669,672,678,679,680,681,682,685,687,689,690,691,693,694,695,697,698,699,700,701,702,705,706,707,709,710,711,713,715,735,741,757,778,798,804,820,861 +0399_00049 10,11,12,13,15,16,19,20,21,144,146,147,179,180,256,284,285,286,287,300,309,333,334,339,341,345,346,347,352,353,356,357,366,367,371,372,375,381,385,391,392,393,394,406,407,417,421,431,435,440,441,442,444,447,452,453,471,491,517,521,525,529,536,537,541,553,557,565,567,570,571,579,580,583,585,593,596,600,603,604,609,612,614,615,616,618,619,635,638,641,644,646,647,657,660,661,665,669,678,679,680,681,684,685,689,690,692,693,696,697,699,700,703,705,709,710,711 +0399_00050 10,11,12,15,19,20,144,150,179,180,256,284,285,286,287,300,333,334,338,342,345,353,356,357,366,371,372,375,381,382,383,385,391,393,394,406,417,421,431,435,442,447,452,453,471,477,491,499,517,521,525,529,541,542,543,545,549,553,557,560,565,566,568,571,574,575,579,583,585,590,595,596,600,604,605,607,609,613,615,619,620,621,623,627,631,633,635,638,641,642,647,652,656,661,663,665,667,669,678,679,680,681,689,690,691,697,698,699,700,701,702,709,710,711,736,757,762,799,820,825 +0399_00051 10,11,12,19,20,179,180,256,284,285,287,309,333,334,342,345,347,353,356,357,367,371,372,375,381,382,383,385,406,407,417,421,431,435,441,442,444,447,453,471,491,494,499,517,521,525,536,542,543,549,553,554,557,565,571,574,575,579,580,583,585,591,595,596,598,600,604,605,607,609,615,618,619,620,624,635,638,641,642,652,656,661,665,667,668,669,672,673,678,679,680,681,685,689,690,691,693,694,699,701,702,705,706,709,710,711,715,778 +0399_00052 10,11,12,13,15,16,19,20,34,144,146,147,179,180,181,182,186,256,257,258,259,260,284,285,286,287,294,300,333,334,341,342,345,346,350,352,353,354,356,357,358,359,366,367,369,371,372,373,374,375,376,377,378,380,382,383,385,387,388,390,391,393,394,397,400,401,404,406,413,415,417,419,431,432,435,436,438,442,443,446,447,448,450,451,454,458,465,466,469,471,473,474,476,477,479,483,485,486,488,489,490,491,492,496,499,500,503,505,507,508,517,520,521,522,524,525,528,531,539,540,541,542,543,546,547,548,549,550,553,556,557,561,565,566,570,571,573,574,575,577,578,579,583,585,586,587,590,593,595,596,597,600,601,604,605,607,608,609,612,614,619,620,627,629,634,635,637,638,639,641,642,644,652,653,655,656,657,658,661,665,666,667,669,675,678,679,680,681,683,684,690,692,703,704,709,710,711,722,743,771,785,806,834 +0399_00053 10,11,12,15,16,17,19,20,179,181,182,256,257,284,285,286,287,333,334,341,345,352,353,356,357,358,359,366,375,376,377,380,381,382,385,388,390,391,392,397,404,406,417,419,421,431,432,438,442,443,450,451,452,453,454,465,473,477,483,485,488,491,496,499,505,507,520,524,525,531,539,540,541,542,546,549,550,556,557,561,566,571,573,574,575,586,590,593,594,595,597,601,602,605,607,613,614,620,622,623,627,629,634,637,638,639,647,652,653,655,658,666,667,675,709 +0399_00054 10,11,12,15,19,20,179,180,186,187,256,258,284,285,286,287,300,333,334,342,345,353,356,357,366,371,372,375,381,382,383,385,386,391,393,394,406,417,421,431,435,442,447,452,453,471,477,491,499,517,521,525,529,541,542,543,549,553,557,560,565,566,571,574,575,579,583,585,590,595,596,600,604,605,607,609,613,619,620,623,627,635,638,641,642,647,652,656,661,665,667,669,678,679,680,681,689,690,697,699,700,709,710,711,713,736,756,757,799,819,820 +0399_00055 10,11,12,15,16,19,179,180,186,187,214,219,220,256,258,284,285,286,287,300,333,334,341,345,352,356,357,371,372,376,377,378,385,391,392,394,417,421,431,435,438,442,447,450,452,465,471,491,496,503,517,521,525,546,547,550,553,557,561,565,571,578,579,583,585,586,593,596,600,601,604,608,609,614,619,629,634,635,641,646,655,657,658,661,665,666,669,675,678,679,680,684,689,709,710,711,759,822 +0399_00056 10,11,12,13,15,16,19,20,21,34,130,132,133,144,146,147,151,153,154,179,180,256,257,258,284,285,286,287,294,300,302,309,333,334,339,341,342,345,346,350,352,353,354,356,357,358,359,366,369,371,372,375,377,381,382,385,388,391,392,393,394,396,407,413,417,419,421,424,431,432,433,435,438,440,441,442,443,444,447,450,452,453,455,465,471,490,491,494,499,508,515,517,521,524,525,529,531,536,537,539,541,542,546,549,550,553,554,556,557,559,565,567,570,571,574,575,577,579,580,581,582,583,585,587,589,593,594,596,600,601,603,604,607,608,609,612,614,618,619,620,624,625,626,629,634,635,638,639,641,643,644,646,647,652,653,657,659,660,661,665,666,669,672,674,678,679,680,681,684,685,689,690,693,697,698,699,705,709,710,711 +0399_00057 10,11,12,13,14,15,19,20,21,22,179,182,186,189,284,285,286,287,309,333,334,336,338,339,340,341,342,345,346,347,348,352,353,366,367,368,375,381,391,392,406,407,421,433,441,444,453,536,541,564,567,568,572,580,582,583,593,611,614,615,618,638,639,640,643,660,662,663,664,680,681,682,685,687,689,690,691,693,694,697,698,699,700,701,702,705,706,709,710,711 +0399_00058 10,11,12,15,16,19,179,180,256,284,285,286,287,300,333,334,336,341,345,352,356,357,366,371,372,375,376,377,378,385,391,392,393,394,417,421,431,435,438,442,447,450,452,465,471,491,496,503,517,521,525,541,546,547,550,553,557,561,565,571,579,583,585,586,593,596,600,601,604,608,609,614,619,629,634,635,637,641,644,646,647,655,658,661,665,666,669,675,678,679,680,684,689,697,698,709,710,711,713,717,780 +0399_00059 10,11,12,13,14,15,19,20,21,22,23,179,182,186,189,193,196,284,285,286,287,309,333,334,336,338,339,340,341,342,345,346,347,348,352,353,366,367,368,375,381,391,392,406,407,417,421,431,433,435,437,441,442,444,447,449,453,491,517,525,536,541,554,557,564,565,567,568,572,580,582,583,593,600,611,614,615,616,618,638,639,640,641,642,643,660,661,662,663,664,665,672,673,679,680,681,682,685,687,689,690,691,693,694,697,698,699,701,702,705,706,709,710,711 +0399_00060 10,11,12,19,20,179,180,256,284,285,287,309,333,334,342,345,347,353,356,357,367,371,372,375,381,382,383,385,406,407,417,421,431,435,441,442,444,447,453,471,491,494,499,517,521,525,536,542,543,549,553,554,557,565,571,574,575,579,580,583,585,591,595,596,598,600,604,605,607,609,615,618,619,620,624,635,638,641,642,652,656,661,665,667,668,669,672,673,678,679,680,681,685,689,690,691,693,694,699,701,702,705,706,709,710,711,715,778 +0399_00061 10,11,15,16,19,20,21,31,34,35,144,146,147,256,257,284,286,287,294,301,315,366,367,369,375,391,397,406,408,412,413,419,421,422,423,452,454,468,476,490,497,509,519,522,541,647 +0399_00062 10,11,12,15,16,17,19,179,181,182,256,257,284,285,286,287,300,333,334,337,341,345,346,352,366,367,375,376,380,390,391,393,394,397,404,406,419,451,454,485,488,505,520,529,541,561,573,597,637,644,655 +0399_00063 10,11,12,13,19,20,21,22,116,119,144,145,179,182,183,186,284,285,287,309,333,334,335,336,338,340,342,345,347,353,367,375,381,406,407,417,421,431,435,441,442,444,447,453,491,525,536,557,568,572,574,580,583,595,600,615,618,620,638,640,641,661,663,664,667,679,680,681,682,689,690,691,697,698,699,700,701,702,709,710,711,712,713,841,846,861,862,867 +0399_00064 10,11,12,15,19,20,21,179,180,256,284,285,286,287,333,334,339,341,345,346,347,352,353,356,357,366,367,371,372,375,377,378,381,385,391,392,406,417,421,431,435,438,440,441,442,444,447,450,452,453,463,465,471,491,496,517,521,525,536,537,538,541,546,550,553,557,565,567,571,579,583,585,586,593,596,600,601,603,604,606,608,609,614,616,619,629,634,635,641,646,647,657,658,660,661,665,666,669,678,679,680,684,689,698,709,710,711,735,759,798,822 +0399_00065 10,11,12,13,19,20,21,179,183,186,190,284,285,287,309,333,334,336,340,342,345,347,353,367,375,381,406,407,417,421,431,435,441,442,444,447,453,491,517,525,536,557,565,572,574,580,582,583,600,615,618,620,638,640,641,642,643,661,665,668,679,680,681,685,689,690,691,693,694,697,698,699,700,702,705,706,709,710,711,713 +0399_00066 10,11,12,13,14,15,19,20,21,22,284,285,286,287,300,309,333,334,336,339,340,341,342,345,346,347,352,353,366,367,375,381,394,406,407,421,441,444,453,529,536,567,568,572,580,583,593,615,618,638,640,644,663,680,681,682,683,684,685,687,688,689,690,691,694,695,697,698,699,701,702,709,710,711 +0399_00067 10,11,12,13,19,20,179,180,186,187,256,258,284,285,287,309,333,334,336,342,345,353,356,357,371,372,375,381,385,407,417,421,431,433,435,441,442,444,447,453,471,491,494,517,521,525,536,553,554,557,565,571,579,580,583,585,596,598,600,604,609,618,619,624,635,638,641,642,656,661,665,669,672,673,678,679,680,681,685,689,690,693,697,698,699,700,705,709,710,711,713,735,798 +0399_00068 10,11,12,19,20,179,180,186,187,256,258,284,285,287,309,333,334,336,342,345,353,356,357,367,371,372,375,381,382,383,385,386,406,407,417,421,431,435,441,442,444,447,453,471,477,491,499,517,521,525,536,542,543,549,553,557,565,566,571,574,575,579,580,583,585,590,595,596,598,600,604,605,607,609,618,619,620,627,635,638,641,642,652,656,661,665,667,669,678,679,680,681,685,689,690,693,697,698,699,700,705,709,710,711,713,714,715,735,736,756,777,778,798,799,819 +0399_00069 10,11,12,13,14,15,19,20,21,22,179,182,186,189,284,285,286,287,309,333,334,336,338,339,340,341,342,345,346,347,348,352,353,366,367,368,375,381,391,392,406,407,421,433,441,444,453,536,541,564,567,568,572,580,582,583,593,611,614,615,618,638,639,640,643,660,662,663,664,680,681,682,685,687,689,690,691,693,694,697,698,699,700,701,702,705,706,709,710,711 +0399_00070 10,11,12,15,19,20,34,179,180,256,284,285,286,287,294,300,333,334,342,345,353,354,356,357,366,369,371,372,375,381,382,383,384,385,391,393,394,406,413,417,421,431,435,442,447,452,453,471,477,491,499,501,508,521,525,529,532,541,542,543,549,553,557,560,565,566,571,574,575,579,583,585,587,590,595,596,600,604,605,607,609,613,619,620,623,627,635,638,641,642,647,652,656,661,665,667,669,678,679,680,681,689,690,698,700,709,710,711,721,735,736,758,784,798,799,821 +0399_00071 10,11,12,13,14,15,16,19,20,21,22,179,182,186,189,284,285,286,287,302,309,333,334,336,338,339,340,341,342,345,346,347,348,352,353,366,367,368,375,381,391,392,396,406,407,419,421,432,441,443,444,453,536,539,540,541,564,567,568,572,580,582,583,593,611,614,615,618,638,639,640,643,660,662,663,664,680,681,682,685,689,690,691,693,694,697,698,699,700,701,702,705,706,709,710,711 +0399_00072 10,11,12,13,19,20,144,145,179,180,183,186,187,193,256,284,285,287,309,333,334,335,336,342,345,353,356,357,371,372,375,382,383,385,407,417,421,431,433,435,442,444,447,471,491,499,517,521,525,536,542,543,549,553,557,565,571,574,575,579,580,583,585,591,596,600,604,607,609,618,619,620,635,638,641,642,652,656,661,665,668,669,678,679,680,681,685,689,690,693,697,698,699,700,705,709,710,711,712,713,715,736,756,777,778,798,799,819,861 +0399_00073 10,11,12,13,19,20,21,22,116,119,144,145,179,182,183,186,284,285,287,309,333,334,335,336,338,340,342,345,347,353,367,375,381,406,407,417,421,431,435,441,442,444,447,453,491,525,536,557,568,572,574,580,583,595,600,615,618,620,638,640,641,661,663,664,667,679,680,681,682,689,690,691,697,698,699,700,701,702,709,710,711,712,713,841,846,861,862,867 +0399_00074 10,11,12,13,15,16,19,20,21,179,180,181,182,186,187,193,256,257,258,260,284,285,286,287,333,334,342,345,347,352,353,356,357,359,366,367,371,372,374,375,376,377,380,381,382,383,385,388,390,391,397,404,406,417,419,420,421,430,431,435,441,442,443,444,447,448,450,451,453,454,465,467,471,473,477,483,485,488,491,492,496,499,503,505,507,517,520,521,522,524,525,531,536,539,540,541,542,543,546,547,549,550,553,554,556,557,561,565,566,569,571,573,574,575,576,579,580,583,585,586,590,594,595,596,597,598,600,602,604,605,607,609,613,614,615,619,620,621,622,627,629,633,635,637,638,639,640,641,642,652,653,654,655,656,658,661,665,667,669,673,675,677,678,679,680,681,682,685,687,689,690,693,697,699,705,709,710,711,757,820 +0399_00075 10,11,12,13,19,20,144,145,179,180,183,186,187,193,256,284,285,287,309,333,334,335,336,338,342,345,353,356,357,371,372,375,382,383,385,407,417,418,428,429,431,435,442,447,461,471,491,499,517,521,525,542,543,549,553,557,565,571,574,575,579,583,585,591,596,600,604,607,609,618,619,620,635,638,641,642,652,656,661,665,668,669,678,679,680,681,689,690,697,698,699,700,709,710,711,712,713,715,736,756,777,778,798,799,819,840,841,861,862 +0399_00076 10,11,12,19,20,179,180,256,284,285,287,309,333,334,342,345,347,353,356,357,367,371,372,375,381,382,383,385,406,407,417,421,431,435,441,442,444,447,453,471,491,494,499,517,521,525,536,542,543,549,553,554,557,565,571,574,575,579,580,583,585,591,595,596,598,600,604,605,607,609,615,618,619,620,624,635,638,641,642,652,656,661,665,667,668,669,672,673,678,679,680,681,685,689,690,691,693,694,699,701,702,705,706,709,710,711,715,778 +0399_00077 10,11,12,13,19,20,179,180,186,187,256,258,284,285,287,309,333,334,342,345,353,356,357,371,372,375,382,383,385,407,417,431,435,442,447,471,491,499,517,521,525,542,543,549,553,557,565,571,574,575,579,583,585,591,596,600,604,607,609,618,619,620,635,638,641,642,652,656,661,665,668,669,678,679,680,681,689,690,697,699,709,710,711,715,778 +0399_00078 10,11,12,13,15,16,17,19,144,145,146,147,149,150,151,158,179,180,186,187,256,257,258,260,284,285,286,287,300,301,333,334,337,341,345,346,352,353,356,357,359,360,366,371,372,375,376,380,385,390,391,392,399,417,419,421,423,431,435,439,440,442,443,444,447,451,452,454,465,471,487,488,491,516,517,518,520,521,523,525,531,536,537,539,540,541,550,553,556,557,565,570,571,577,579,580,583,585,593,596,597,600,604,608,609,612,614,619,629,634,635,641,646,647,657,661,665,669,678,679,680,684,685,689,693,697,698,709,710,711,713,714,756,777,819 +0399_00079 10,11,12,13,19,20,21,179,180,256,284,285,287,309,333,334,340,342,345,347,353,356,357,367,371,372,375,381,382,383,385,406,407,417,421,431,433,435,441,442,444,447,453,471,491,494,499,517,521,525,536,542,543,549,553,554,557,565,571,574,575,576,579,580,582,583,585,591,595,596,598,600,604,605,607,609,615,618,619,620,624,626,635,638,640,641,642,643,652,654,656,661,665,667,668,669,672,678,679,680,681,685,689,690,691,693,694,697,699,700,701,702,705,706,709,710,711,713,715,736,741,756,757,778,799,804,819,820 +0399_00080 10,11,12,13,19,20,21,34,144,145,179,180,183,186,187,193,256,284,285,287,309,333,334,335,336,340,342,345,347,353,356,357,367,371,372,375,382,383,385,407,409,417,431,435,442,447,459,460,471,491,499,517,521,525,542,543,549,553,557,565,571,572,574,575,579,583,585,596,600,604,607,609,618,619,620,635,638,641,642,652,656,661,665,669,678,679,680,681,689,690,697,698,699,700,709,710,711,712,713,715,736,756,777,778,798,799,819,841,861,862 +0399_00081 10,11,12,15,19,34,214,216,217,284,285,286,287,294,333,345,346,350,352,354,366,369,375,391,392,413,421,452,490,508,541,583,593,614,646,647,657,680,684 +0399_00082 10,11,12,13,15,16,17,19,20,144,146,147,179,180,186,187,256,257,258,260,284,285,286,287,300,301,309,333,334,336,339,341,345,346,352,353,356,357,359,360,366,371,372,375,376,380,381,385,390,391,392,399,407,417,419,421,423,431,435,439,440,441,442,443,444,447,451,452,453,465,471,487,491,516,517,518,521,523,525,531,536,537,539,541,550,553,556,557,565,567,571,577,579,580,583,585,593,596,600,603,604,608,609,614,618,619,629,634,635,638,641,646,647,657,660,661,665,669,678,679,680,684,685,689,697,698,709,710,711,713,714,756,777,819 +0399_00083 10,11,12,15,16,17,34,179,181,182,256,257,284,285,286,294,300,333,334,337,341,345,346,352,366,369,375,376,380,390,391,393,394,397,404,413,419,451,454,474,476,485,488,490,505,520,529,541,561,573,597,637,644,655 +0399_00084 10,11,12,13,19,20,21,34,144,145,179,180,183,186,187,193,256,284,285,287,309,333,334,335,336,342,345,353,356,357,371,372,375,382,383,385,409,417,421,431,433,435,442,444,447,459,460,471,491,499,517,521,525,536,542,543,549,553,557,565,571,574,575,579,580,583,585,596,600,604,607,609,619,620,635,638,641,642,652,656,661,665,669,678,679,680,681,685,689,690,693,697,698,699,700,705,709,710,711,712,713,715,736,756,777,778,798,799,819,861 +0399_00085 10,11,12,15,16,19,20,21,31,34,179,180,181,182,186,256,257,258,284,285,286,287,301,315,333,341,345,347,352,353,356,359,367,371,372,375,377,378,382,385,388,391,397,408,412,417,419,421,423,435,438,440,442,443,444,447,450,452,454,465,468,471,478,483,491,494,496,499,503,516,517,519,521,524,525,531,536,539,540,542,543,546,547,549,550,553,554,556,557,565,571,574,575,577,578,579,580,583,585,586,593,596,598,600,601,604,607,608,609,614,617,619,620,624,629,634,635,638,641,642,645,646,652,656,657,658,661,665,666,669,672,673,678,679,680,683,684,686,687 +0399_00086 10,11,12,19,20,21,31,34,35,284,285,287,294,315,333,345,347,350,353,354,367,369,375,381,406,408,412,421,441,444,453,536,580,615,638,682,687,688 +0399_00087 10,11,12,13,14,15,19,20,21,22,284,285,286,287,300,309,333,334,336,339,340,341,342,345,346,347,352,353,366,367,375,381,394,406,407,421,441,444,453,529,536,567,568,572,580,583,593,615,618,638,640,644,663,680,681,682,683,684,685,687,688,689,690,691,694,695,697,698,699,701,709,710,711 +0399_00088 10,11,12,19,20,179,180,186,187,256,258,284,285,287,309,333,334,342,345,353,356,357,367,371,372,375,382,383,385,406,407,417,421,431,433,435,442,444,447,471,477,491,494,499,517,521,525,536,542,543,549,553,554,557,565,566,571,574,575,576,579,580,582,583,585,590,591,595,596,598,600,604,605,607,609,618,619,620,624,626,627,635,638,640,641,642,643,652,654,656,661,665,667,668,669,672,673,678,679,680,681,685,689,690,691,693,694,697,698,699,701,702,705,706,709,710,711,715,741,757,778,804,820 +0399_00089 10,11,12,15,16,116,117,179,180,181,182,186,256,257,258,284,285,286,300,333,334,336,341,345,352,356,358,359,371,372,375,376,377,378,380,385,388,390,391,393,394,397,404,417,419,432,435,438,442,443,447,450,451,454,465,471,473,483,485,488,491,496,503,505,507,517,520,521,524,525,531,539,540,546,547,550,553,556,557,561,565,571,573,579,583,585,586,593,594,596,597,600,601,602,604,608,609,614,619,622,629,634,635,637,641,644,655,658,661,665,666,669,675,678,679,680,684,689,709,710 +0399_00090 10,11,12,15,16,19,20,31,34,35,179,180,181,182,186,256,257,258,284,285,286,287,294,301,315,333,334,341,345,352,353,356,357,358,359,366,367,369,371,372,375,377,378,382,385,386,387,388,391,397,408,412,417,419,421,423,431,432,435,438,440,442,443,444,447,450,452,454,465,471,478,491,494,496,497,503,516,517,519,521,522,524,525,531,536,539,540,541,546,547,550,553,554,556,557,565,571,577,579,580,581,583,585,586,593,594,596,598,600,601,602,604,608,609,614,619,622,624,625,629,634,635,641,647,658,661,665,666,669,672,673,674,678,679,680,684,685,689,693,705,709,710,711,759,822 +0399_00091 10,11,12,13,19,20,21,144,145,179,180,183,186,190,193,284,285,287,333,334,335,336,338,342,345,353,375,381,406,417,421,431,433,435,441,442,444,447,453,463,491,525,536,538,554,557,565,580,583,600,606,615,638,641,661,665,672,679,680,681,685,689,690,693,697,698,699,700,705,709,710,711,712,713,777,798,819,840,841,861,862 +0399_00092 10,11,12,13,19,20,21,144,145,179,180,183,186,187,193,284,285,287,333,334,335,336,338,342,345,353,375,381,406,417,421,431,433,435,441,442,444,447,453,463,491,525,536,538,554,557,580,583,600,606,615,638,641,661,672,679,680,681,685,689,690,693,697,698,699,700,705,709,710,711,712,713,777,798,819,840,841,861,862 +0399_00093 10,11,12,13,19,20,21,144,145,179,180,183,186,190,193,284,285,287,333,334,335,336,338,342,345,353,375,381,406,417,421,431,433,435,441,442,444,447,453,463,491,525,536,538,554,557,565,574,580,583,595,600,606,615,638,641,661,665,667,672,679,680,681,685,689,690,693,697,698,699,700,705,709,710,711,712,713,777,798,819,840,841,861,862 +0399_00094 10,11,12,19,20,179,180,256,284,285,287,309,333,334,336,345,353,356,357,371,372,375,381,385,407,417,421,431,435,441,442,444,447,453,471,491,517,521,525,536,553,557,565,571,579,580,583,585,596,598,600,604,609,618,619,635,638,641,642,656,661,665,669,678,679,680,681,685,689,690,693,697,698,699,705,709,710,711,713,714,777 +0399_00095 10,11,12,15,16,19,20,31,34,179,181,182,256,257,284,285,286,287,315,333,334,336,341,345,347,352,353,356,358,359,360,367,371,372,375,376,377,380,382,385,388,390,391,397,404,408,412,417,419,432,435,438,439,442,443,447,450,451,454,465,473,483,485,488,491,496,499,503,505,507,520,524,525,531,539,540,542,543,546,547,549,550,556,557,561,571,573,574,575,586,593,594,597,600,601,602,607,614,620,622,629,634,637,638,639,652,653,655,657,658,666,675 +0399_00096 10,11,12,15,16,19,20,31,34,179,181,182,256,257,284,285,286,287,315,333,341,345,346,352,353,356,358,359,366,367,371,372,375,376,377,380,382,385,388,390,391,392,397,404,408,412,417,419,432,435,438,442,443,447,450,451,454,465,473,483,485,488,491,496,499,503,505,507,520,524,525,531,539,540,541,542,543,546,547,549,550,556,557,561,571,573,574,575,586,593,594,597,600,601,602,607,614,620,622,629,634,637,638,639,652,653,655,657,658,666,675 +0399_00097 10,11,12,19,20,179,180,256,284,285,287,309,333,334,335,342,345,347,353,356,357,367,371,372,375,381,382,383,385,406,407,417,421,431,435,441,442,444,447,453,471,477,491,499,517,521,525,536,542,543,549,553,557,565,566,571,574,575,579,580,583,585,590,595,596,600,604,605,607,609,615,618,619,620,621,627,633,635,638,641,642,652,656,661,665,667,669,678,679,680,681,685,689,690,691,694,699,700,701,709,710,711,712,714,736,757,777,799,820 +0399_00098 10,11,12,13,15,16,19,34,179,180,181,182,186,256,284,285,286,287,294,333,334,337,339,341,345,346,352,356,366,369,371,372,375,376,377,378,385,391,392,413,417,419,421,435,438,442,447,450,451,452,454,465,471,476,488,490,491,496,503,517,520,521,525,541,546,547,550,553,557,561,565,571,579,583,585,586,593,596,597,600,601,604,608,609,614,619,629,634,635,637,641,646,647,655,658,661,665,666,669,675,678,679,680,684 +0399_00099 10,11,12,13,15,19,20,179,180,181,182,186,187,193,256,257,258,260,284,285,286,287,333,340,342,345,346,347,352,353,356,359,366,367,371,372,373,374,375,377,382,383,385,388,391,397,404,406,417,419,435,436,442,443,446,447,448,450,454,465,471,473,477,483,491,492,496,499,503,507,517,521,522,524,525,531,539,540,541,542,543,546,547,549,550,553,556,557,565,566,568,571,574,575,577,578,579,583,585,586,590,593,595,596,600,601,604,605,607,608,609,613,614,615,619,620,621,627,629,633,634,635,638,641,642,652,656,657,658,661,663,665,666,667,669,678,679,680,681,682,684,690,692,720,783 +0399_00100 10,11,12,13,19,20,21,179,180,183,185,186,193,256,284,285,287,309,333,334,336,338,342,345,353,356,357,371,372,375,381,382,383,385,406,407,417,421,431,435,441,442,444,447,453,471,477,491,499,521,525,536,542,543,549,553,554,557,565,566,571,574,575,576,579,580,583,585,590,591,595,596,600,604,605,607,609,615,618,619,620,621,627,633,635,638,640,641,642,652,654,656,661,665,667,668,669,672,673,678,679,680,681,685,689,690,691,693,697,698,699,700,701,702,705,709,710,711,713,714,736,741,757,777,799,804,820 +0399_00101 10,11,12,13,19,20,21,179,182,183,186,190,193,284,285,287,309,333,334,335,336,340,342,345,347,353,367,375,381,406,407,417,421,431,435,441,442,444,447,453,491,517,525,536,557,565,572,580,582,583,600,615,618,638,640,641,642,643,661,665,679,680,681,685,689,690,693,694,697,698,699,700,705,706,709,710,711,712,713 diff --git a/processed_data/0399/0399_gradient.tsv b/processed_data/0399/0399_gradient.tsv new file mode 100644 index 000000000..4b3b6f19d --- /dev/null +++ b/processed_data/0399/0399_gradient.tsv @@ -0,0 +1,4 @@ +t [min] flow rate [ml/min] A [%] B [%] +0 0.3 90 10 +14 0.3 10 90 +16 0.3 10 90 diff --git a/processed_data/0399/0399_info.tsv b/processed_data/0399/0399_info.tsv new file mode 100644 index 000000000..ef5f8012c --- /dev/null +++ b/processed_data/0399/0399_info.tsv @@ -0,0 +1,2 @@ +id url source comment authors name missing information mail +0399 10.1016/j.chroma.2012.12.030 Submitted by Fangyuan Sun R. Diaz, M. Ibáñez, J.V. Sancho, F. Hernández ROASMI_52 diff --git a/processed_data/0399/0399_metadata.tsv b/processed_data/0399/0399_metadata.tsv new file mode 100644 index 000000000..eff246732 --- /dev/null +++ b/processed_data/0399/0399_metadata.tsv @@ -0,0 +1,2 @@ +id column.name column.usp.code column.length column.id column.particle.size column.temperature column.flowrate column.t0 eluent.A.h2o eluent.A.meoh eluent.A.acn eluent.A.iproh eluent.A.acetone eluent.A.hex eluent.A.chcl3 eluent.A.ch2cl2 eluent.A.hept eluent.A.formic eluent.A.formic.unit eluent.A.acetic eluent.A.acetic.unit eluent.A.trifluoroacetic eluent.A.trifluoroacetic.unit eluent.A.phosphor eluent.A.phosphor.unit eluent.A.nh4ac eluent.A.nh4ac.unit eluent.A.nh4form eluent.A.nh4form.unit eluent.A.nh4carb eluent.A.nh4carb.unit eluent.A.nh4bicarb eluent.A.nh4bicarb.unit eluent.A.nh4f eluent.A.nh4f.unit eluent.A.nh4oh eluent.A.nh4oh.unit eluent.A.trieth eluent.A.trieth.unit eluent.A.triprop eluent.A.triprop.unit eluent.A.tribut eluent.A.tribut.unit eluent.A.nndimethylhex eluent.A.nndimethylhex.unit eluent.A.medronic eluent.A.medronic.unit eluent.A.pH eluent.B.h2o eluent.B.meoh eluent.B.acn eluent.B.iproh eluent.B.acetone eluent.B.hex eluent.B.chcl3 eluent.B.ch2cl2 eluent.B.hept eluent.B.formic eluent.B.formic.unit eluent.B.acetic eluent.B.acetic.unit eluent.B.trifluoroacetic eluent.B.trifluoroacetic.unit eluent.B.phosphor eluent.B.phosphor.unit eluent.B.nh4ac eluent.B.nh4ac.unit eluent.B.nh4form eluent.B.nh4form.unit eluent.B.nh4carb eluent.B.nh4carb.unit eluent.B.nh4bicarb eluent.B.nh4bicarb.unit eluent.B.nh4f eluent.B.nh4f.unit eluent.B.nh4oh eluent.B.nh4oh.unit eluent.B.trieth eluent.B.trieth.unit eluent.B.triprop eluent.B.triprop.unit eluent.B.tribut eluent.B.tribut.unit eluent.B.nndimethylhex eluent.B.nndimethylhex.unit eluent.B.medronic eluent.B.medronic.unit eluent.B.pH eluent.C.h2o eluent.C.meoh eluent.C.acn eluent.C.iproh eluent.C.acetone eluent.C.hex eluent.C.chcl3 eluent.C.ch2cl2 eluent.C.hept eluent.C.formic eluent.C.formic.unit eluent.C.acetic eluent.C.acetic.unit eluent.C.trifluoroacetic eluent.C.trifluoroacetic.unit eluent.C.phosphor eluent.C.phosphor.unit eluent.C.nh4ac eluent.C.nh4ac.unit eluent.C.nh4form eluent.C.nh4form.unit eluent.C.nh4carb eluent.C.nh4carb.unit eluent.C.nh4bicarb eluent.C.nh4bicarb.unit eluent.C.nh4f eluent.C.nh4f.unit eluent.C.nh4oh eluent.C.nh4oh.unit eluent.C.trieth eluent.C.trieth.unit eluent.C.triprop eluent.C.triprop.unit eluent.C.tribut eluent.C.tribut.unit eluent.C.nndimethylhex eluent.C.nndimethylhex.unit eluent.C.medronic eluent.C.medronic.unit eluent.C.pH eluent.D.h2o eluent.D.meoh eluent.D.acn eluent.D.iproh eluent.D.acetone eluent.D.hex eluent.D.chcl3 eluent.D.ch2cl2 eluent.D.hept eluent.D.formic eluent.D.formic.unit eluent.D.acetic eluent.D.acetic.unit eluent.D.trifluoroacetic eluent.D.trifluoroacetic.unit eluent.D.phosphor eluent.D.phosphor.unit eluent.D.nh4ac eluent.D.nh4ac.unit eluent.D.nh4form eluent.D.nh4form.unit eluent.D.nh4carb eluent.D.nh4carb.unit eluent.D.nh4bicarb eluent.D.nh4bicarb.unit eluent.D.nh4f eluent.D.nh4f.unit eluent.D.nh4oh eluent.D.nh4oh.unit eluent.D.trieth eluent.D.trieth.unit eluent.D.triprop eluent.D.triprop.unit eluent.D.tribut eluent.D.tribut.unit eluent.D.nndimethylhex eluent.D.nndimethylhex.unit eluent.D.medronic eluent.D.medronic.unit eluent.D.pH gradient.start.A gradient.start.B gradient.start.C gradient.start.D gradient.end.A gradient.end.B gradient.end.C gradient.end.D +0399 Waters ACQUITY UPLC BEH C18 L1 100 2.1 1.7 60 0.3 0.735 100 0 0 0 0 0 0 0 0 0.01 % 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 100 0 0 0 0 0 0 0 0.01 % 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 90 10 0 0 10 90 0 0 diff --git a/processed_data/0399/0399_report_canonical.pdf b/processed_data/0399/0399_report_canonical.pdf new file mode 100644 index 000000000..615eb23c6 Binary files /dev/null and b/processed_data/0399/0399_report_canonical.pdf differ diff --git a/processed_data/0399/0399_report_isomeric.pdf b/processed_data/0399/0399_report_isomeric.pdf new file mode 100644 index 000000000..d45ab45ab Binary files /dev/null and b/processed_data/0399/0399_report_isomeric.pdf differ diff --git a/processed_data/0399/0399_rtdata_canonical_success.tsv b/processed_data/0399/0399_rtdata_canonical_success.tsv new file mode 100644 index 000000000..aae876194 --- /dev/null +++ b/processed_data/0399/0399_rtdata_canonical_success.tsv @@ -0,0 +1,102 @@ +id name formula rt smiles.std inchi.std inchikey.std classyfire.kingdom classyfire.superclass classyfire.class classyfire.subclass classyfire.level5 classyfire.level6 comment +0399_00001 C8H9NO2 2.05 CC(=O)NC1=CC=C(C=C1)O InChI=1S/C8H9NO2/c1-6(10)9-7-2-4-8(11)5-3-7/h2-5,11H,1H3,(H,9,10) RZVAJINKPMORJF-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Phenols (CHEMONTID:0000134) 1-hydroxy-2-unsubstituted benzenoids (CHEMONTID:0004646) NA (NA) NA (NA) +0399_00002 C10H10N4O2S 2.09 C1=CN=C(N=C1)NS(=O)(=O)C2=CC=C(C=C2)N InChI=1S/C10H10N4O2S/c11-8-2-4-9(5-3-8)17(15,16)14-10-12-6-1-7-13-10/h1-7H,11H2,(H,12,13,14) SEEPANYCNGTZFQ-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Benzenesulfonamides (CHEMONTID:0000031) Aminobenzenesulfonamides (CHEMONTID:0001925) NA (NA) +0399_00003 C10H13NO 2.26 CC(C(=O)C1=CC=CC=C1)NC InChI=1S/C10H13NO/c1-8(11-2)10(12)9-6-4-3-5-7-9/h3-8,11H,1-2H3 LPLLVINFLBSFRP-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbonyl compounds (CHEMONTID:0001831) Ketones (CHEMONTID:0000118) Aryl ketones (CHEMONTID:0003670) +0399_00004 C13H16N4O6 2.64 C1COCCN1CC2CN(C(=O)O2)N=CC3=CC=C(O3)[N+](=O)[O-] InChI=1S/C13H16N4O6/c18-13-16(14-7-10-1-2-12(22-10)17(19)20)9-11(23-13)8-15-3-5-21-6-4-15/h1-2,7,11H,3-6,8-9H2 YVQVOQKFMFRVGR-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Furans (CHEMONTID:0000076) Nitrofurans (CHEMONTID:0000194) NA (NA) NA (NA) +0399_00005 C14H17N5O3 2.7 CCN1C=C(C(=O)C2=CN=C(N=C21)N3CCNCC3)C(=O)O InChI=1S/C14H17N5O3/c1-2-18-8-10(13(21)22)11(20)9-7-16-14(17-12(9)18)19-5-3-15-4-6-19/h7-8,15H,2-6H2,1H3,(H,21,22) JOHZPMXAZQZXHR-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Diazinanes (CHEMONTID:0002389) Piperazines (CHEMONTID:0000189) N-arylpiperazines (CHEMONTID:0003359) NA (NA) +0399_00006 C9H13N 2.8 CC(CC1=CC=CC=C1)N InChI=1S/C9H13N/c1-8(10)7-9-5-3-2-4-6-9/h2-6,8H,7,10H2,1H3 KWTSXDURSIMDCE-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Phenethylamines (CHEMONTID:0000186) Amphetamines and derivatives (CHEMONTID:0000188) NA (NA) +0399_00007 C15H20O6 2.83 CC1=CC2C(C(C1=O)O)(C3(CC(C(C34CO4)O2)O)C)CO InChI=1S/C15H20O6/c1-7-3-9-14(5-16,11(19)10(7)18)13(2)4-8(17)12(21-9)15(13)6-20-15/h3,8-9,11-12,16-17,19H,4-6H2,1-2H3 LINOMUASTDIRTM-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Prenol lipids (CHEMONTID:0000259) Sesquiterpenoids (CHEMONTID:0001550) Trichothecenes (CHEMONTID:0001789) NA (NA) +0399_00008 C7H13N5O 2.83 CCNC1=NC(=NC(=O)N1)NCC InChI=1S/C7H13N5O/c1-3-8-5-10-6(9-4-2)12-7(13)11-5/h3-4H2,1-2H3,(H3,8,9,10,11,12,13) YQIXRXMOJFQVBV-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Triazines (CHEMONTID:0000098) Aminotriazines (CHEMONTID:0001693) N-aliphatic s-triazines (CHEMONTID:0003080) NA (NA) +0399_00009 C8H7N3O5 2.96 C1COC(=O)N1N=CC2=CC=C(O2)[N+](=O)[O-] InChI=1S/C8H7N3O5/c12-8-10(3-4-15-8)9-5-6-1-2-7(16-6)11(13)14/h1-2,5H,3-4H2 PLHJDBGFXBMTGZ-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Furans (CHEMONTID:0000076) Nitrofurans (CHEMONTID:0000194) NA (NA) NA (NA) +0399_00010 C10H13NO2 2.97 CC(CC1=CC2=C(C=C1)OCO2)N InChI=1S/C10H13NO2/c1-7(11)4-8-2-3-9-10(5-8)13-6-12-9/h2-3,5,7H,4,6,11H2,1H3 NGBBVGZWCFBOGO-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Benzodioxoles (CHEMONTID:0000296) NA (NA) NA (NA) NA (NA) +0399_00011 C11H15NO2 3.02 CC(CC1=CC2=C(C=C1)OCO2)NC InChI=1S/C11H15NO2/c1-8(12-2)5-9-3-4-10-11(6-9)14-7-13-10/h3-4,6,8,12H,5,7H2,1-2H3 SHXWCVYOXRDMCX-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Benzodioxoles (CHEMONTID:0000296) NA (NA) NA (NA) NA (NA) +0399_00012 C10H15N 3.05 CC(CC1=CC=CC=C1)NC InChI=1S/C10H15N/c1-9(11-2)8-10-6-4-3-5-7-10/h3-7,9,11H,8H2,1-2H3 MYWUZJCMWCOHBA-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Phenethylamines (CHEMONTID:0000186) Amphetamines and derivatives (CHEMONTID:0000188) NA (NA) +0399_00013 C5H10N2O2S 3.09 CC(=NOC(=O)NC)SC InChI=1S/C5H10N2O2S/c1-4(10-3)7-9-5(8)6-2/h1-3H3,(H,6,8) UHXUZOCRWCRNSJ-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Organic carbonic acids and derivatives (CHEMONTID:0000364) NA (NA) NA (NA) NA (NA) +0399_00014 C18H34N2O6S 3.13 CCCC1CC(N(C1)C)C(=O)NC(C2C(C(C(C(O2)SC)O)O)O)C(C)O InChI=1S/C18H34N2O6S/c1-5-6-10-7-11(20(3)8-10)17(25)19-12(9(2)21)16-14(23)13(22)15(24)18(26-16)27-4/h9-16,18,21-24H,5-8H2,1-4H3,(H,19,25) OJMMVQQUTAEWLP-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0399_00015 C14H18N4O3 3.15 COC1=CC(=CC(=C1OC)OC)CC2=CN=C(N=C2N)N InChI=1S/C14H18N4O3/c1-19-10-5-8(6-11(20-2)12(10)21-3)4-9-7-17-14(16)18-13(9)15/h5-7H,4H2,1-3H3,(H4,15,16,17,18) IEDVJHCEMCRBQM-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Phenol ethers (CHEMONTID:0002341) Anisoles (CHEMONTID:0000138) NA (NA) NA (NA) +0399_00016 C9H10N4O2S2 3.19 CC1=NN=C(S1)N=S(=O)(C2=CC=C(C=C2)N)O InChI=1S/C9H10N4O2S2/c1-6-11-12-9(16-6)13-17(14,15)8-4-2-7(10)3-5-8/h2-5H,10H2,1H3,(H,12,13,14,15) CDXHOBQTVYVWHA-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Aniline and substituted anilines (CHEMONTID:0000284) NA (NA) NA (NA) +0399_00017 C17H20N4S 3.44 CC1=CC2=C(S1)NC3=CC=CC=C3N=C2N4CCN(CC4)C InChI=1S/C17H20N4S/c1-12-11-13-16(21-9-7-20(2)8-10-21)18-14-5-3-4-6-15(14)19-17(13)22-12/h3-6,11,19H,7-10H2,1-2H3 KVWDHTXUZHCGIO-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Benzodiazepines (CHEMONTID:0000295) NA (NA) NA (NA) NA (NA) +0399_00018 C12H17NO2 3.48 CCNC(C)CC1=CC2=C(C=C1)OCO2 InChI=1S/C12H17NO2/c1-3-13-9(2)6-10-4-5-11-12(7-10)15-8-14-11/h4-5,7,9,13H,3,6,8H2,1-2H3 PVXVWWANJIWJOO-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Benzodioxoles (CHEMONTID:0000296) NA (NA) NA (NA) NA (NA) +0399_00019 C11H13N3O 3.48 CC1=C(C(=O)N(N1C)C2=CC=CC=C2)N InChI=1S/C11H13N3O/c1-8-10(12)11(15)14(13(8)2)9-6-4-3-5-7-9/h3-7H,12H2,1-2H3 RLFWWDJHLFCNIJ-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Azoles (CHEMONTID:0000436) Pyrazoles (CHEMONTID:0000087) Phenylpyrazoles (CHEMONTID:0002019) NA (NA) +0399_00020 C12H14N4O2S 3.59 CC1=CC(=NC(=N1)NS(=O)(=O)C2=CC=C(C=C2)N)C InChI=1S/C12H14N4O2S/c1-8-7-9(2)15-12(14-8)16-19(17,18)11-5-3-10(13)4-6-11/h3-7H,13H2,1-2H3,(H,14,15,16) ASWVTGNCAZCNNR-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Benzenesulfonamides (CHEMONTID:0000031) Aminobenzenesulfonamides (CHEMONTID:0001925) NA (NA) +0399_00021 C9H9N3O2 3.89 COC(=O)NC1=NC2=CC=CC=C2N1 InChI=1S/C9H9N3O2/c1-14-9(13)12-8-10-6-4-2-3-5-7(6)11-8/h2-5H,1H3,(H2,10,11,12,13) TWFZGCMQGLPBSX-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Benzimidazoles (CHEMONTID:0000294) 2-benzimidazolylcarbamic acid esters (CHEMONTID:0004711) NA (NA) NA (NA) +0399_00022 C10H11N3O3S 3.91 CC1=CC(=NO1)NS(=O)(=O)C2=CC=C(C=C2)N InChI=1S/C10H11N3O3S/c1-7-6-10(12-16-7)13-17(14,15)9-4-2-8(11)3-5-9/h2-6H,11H2,1H3,(H,12,13) JLKIGFTWXXRPMT-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Benzenesulfonamides (CHEMONTID:0000031) Aminobenzenesulfonamides (CHEMONTID:0001925) NA (NA) +0399_00023 C8H15N5O 3.93 CCNC1=NC(=O)NC(=N1)NC(C)C InChI=1S/C8H15N5O/c1-4-9-6-11-7(10-5(2)3)13-8(14)12-6/h5H,4H2,1-3H3,(H3,9,10,11,12,13,14) NFMIMWNQWAWNDW-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Triazines (CHEMONTID:0000098) 1,3,5-triazines (CHEMONTID:0004105) NA (NA) NA (NA) +0399_00024 C16H19NO4 4.08 CN1C2CCC1C(C(C2)OC(=O)C3=CC=CC=C3)C(=O)O InChI=1S/C16H19NO4/c1-17-11-7-8-12(17)14(15(18)19)13(9-11)21-16(20)10-5-3-2-4-6-10/h2-6,11-14H,7-9H2,1H3,(H,18,19) GVGYEFKIHJTNQZ-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Benzoic acids and derivatives (CHEMONTID:0000176) Benzoic acid esters (CHEMONTID:0001350) NA (NA) +0399_00025 C15H17NO4 4.3 C1CC2C(C(CC1[NH2+]2)OC(=O)C3=CC=CC=C3)C(=O)[O-] InChI=1S/C15H17NO4/c17-14(18)13-11-7-6-10(16-11)8-12(13)20-15(19)9-4-2-1-3-5-9/h1-5,10-13,16H,6-8H2,(H,17,18) CMYJDRSCSOXYHG-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Benzoic acids and derivatives (CHEMONTID:0000176) Benzoic acid esters (CHEMONTID:0001350) NA (NA) +0399_00026 C5H12NO3PS2 4.63 CNC(=O)CSP(=S)(OC)OC InChI=1S/C5H12NO3PS2/c1-6-5(7)4-12-10(11,8-2)9-3/h4H2,1-3H3,(H,6,7) MCWXGJITAZMZEV-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Organic dithiophosphoric acids and derivatives (CHEMONTID:0003385) Dithiophosphate O-esters (CHEMONTID:0004164) NA (NA) NA (NA) +0399_00027 C17H21NO4 4.66 CN1C2CCC1C(C(C2)OC(=O)C3=CC=CC=C3)C(=O)OC InChI=1S/C17H21NO4/c1-18-12-8-9-13(18)15(17(20)21-2)14(10-12)22-16(19)11-6-4-3-5-7-11/h3-7,12-15H,8-10H2,1-2H3 ZPUCINDJVBIVPJ-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Benzoic acids and derivatives (CHEMONTID:0000176) Benzoic acid esters (CHEMONTID:0001350) NA (NA) +0399_00028 C10H7N3S 4.8 C1=CC=C2C(=C1)NC(=N2)C3=CSC=N3 InChI=1S/C10H7N3S/c1-2-4-8-7(3-1)12-10(13-8)9-5-14-6-11-9/h1-6H,(H,12,13) WJCNZQLZVWNLKY-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Benzimidazoles (CHEMONTID:0000294) NA (NA) NA (NA) NA (NA) +0399_00029 C7H6O3 4.8 C1=CC=C(C(=C1)C(=O)O)O InChI=1S/C7H6O3/c8-6-4-2-1-3-5(6)7(9)10/h1-4,8H,(H,9,10) YGSDEFSMJLZEOE-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Benzoic acids and derivatives (CHEMONTID:0000176) Hydroxybenzoic acid derivatives (CHEMONTID:0001248) Salicylic acid and derivatives (CHEMONTID:0000487) +0399_00030 C16H19NO4 5.14 COC(=O)C1C2CCC(N2)CC1OC(=O)C3=CC=CC=C3 InChI=1S/C16H19NO4/c1-20-16(19)14-12-8-7-11(17-12)9-13(14)21-15(18)10-5-3-2-4-6-10/h2-6,11-14,17H,7-9H2,1H3 AYDBLCSLKNTEJL-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Benzoic acids and derivatives (CHEMONTID:0000176) Benzoic acid esters (CHEMONTID:0001350) NA (NA) +0399_00031 C9H17N5O 5.25 CCNC1=NC(=O)NC(=N1)NC(C)(C)C InChI=1S/C9H17N5O/c1-5-10-6-11-7(13-8(15)12-6)14-9(2,3)4/h5H2,1-4H3,(H3,10,11,12,13,14,15) OYTCZOJKXCTBHG-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Triazines (CHEMONTID:0000098) Aminotriazines (CHEMONTID:0001693) N-aliphatic s-triazines (CHEMONTID:0003080) NA (NA) +0399_00032 C13H11NO5 5.67 CCN1C=C(C(=O)C2=CC3=C(C=C21)OCO3)C(=O)O InChI=1S/C13H11NO5/c1-2-14-5-8(13(16)17)12(15)7-3-10-11(4-9(7)14)19-6-18-10/h3-5H,2,6H2,1H3,(H,16,17) KYGZCKSPAKDVKC-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Quinolines and derivatives (CHEMONTID:0001253) Quinoline carboxylic acids (CHEMONTID:0002552) NA (NA) NA (NA) +0399_00033 C18H23NO4 5.78 CCOC(=O)C1C2CCC(N2C)CC1OC(=O)C3=CC=CC=C3 InChI=1S/C18H23NO4/c1-3-22-18(21)16-14-10-9-13(19(14)2)11-15(16)23-17(20)12-7-5-4-6-8-12/h4-8,13-16H,3,9-11H2,1-2H3 NMPOSNRHZIWLLL-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Benzoic acids and derivatives (CHEMONTID:0000176) Benzoic acid esters (CHEMONTID:0001350) NA (NA) +0399_00034 C22H26O8Si 5.92 CC(=O)O[Si](CCCC(COC(=O)C1=CC=C(C=C1)O)O)(C2=CC=CC=C2)OC(=O)C InChI=1S/C22H26O8Si/c1-16(23)29-31(30-17(2)24,21-8-4-3-5-9-21)14-6-7-20(26)15-28-22(27)18-10-12-19(25)13-11-18/h3-5,8-13,20,25-26H,6-7,14-15H2,1-2H3 BMBOSPBIHIFEGB-UHFFFAOYSA-N +0399_00035 C17H14O7 5.93 COC1=C2C3=C(C(=O)OCC3)C(=O)OC2=C4C5CCOC5OC4=C1 InChI=1S/C17H14O7/c1-20-9-6-10-12(8-3-5-22-17(8)23-10)14-11(9)7-2-4-21-15(18)13(7)16(19)24-14/h6,8,17H,2-5H2,1H3 WPCVRWVBBXIRMA-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Coumarins and derivatives (CHEMONTID:0000145) Furanocoumarins (CHEMONTID:0000358) Angular furanocoumarins (CHEMONTID:0002568) Aflatoxins (CHEMONTID:0000149) +0399_00036 C17H12O7 6.04 COC1=C2C3=C(C(=O)CC3)C(=O)OC2=C4C(=C1)OC5C4(C=CO5)O InChI=1S/C17H12O7/c1-21-9-6-10-13(17(20)4-5-22-16(17)23-10)14-12(9)7-2-3-8(18)11(7)15(19)24-14/h4-6,16,20H,2-3H2,1H3 MJBWDEQAUQTVKK-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Coumarins and derivatives (CHEMONTID:0000145) Furanocoumarins (CHEMONTID:0000358) Angular furanocoumarins (CHEMONTID:0002568) Aflatoxins (CHEMONTID:0000149) +0399_00037 C38H72N2O12 6.2 CCC1C(C(C(N(CC(CC(C(C(C(C(C(=O)O1)C)OC2CC(C(C(O2)C)O)(C)OC)C)OC3C(C(CC(O3)C)N(C)C)O)(C)O)C)C)C)O)(C)O InChI=1S/C38H72N2O12/c1-15-27-38(10,46)31(42)24(6)40(13)19-20(2)17-36(8,45)33(52-35-29(41)26(39(11)12)16-21(3)48-35)22(4)30(23(5)34(44)50-27)51-28-18-37(9,47-14)32(43)25(7)49-28/h20-33,35,41-43,45-46H,15-19H2,1-14H3 MQTOSJVFKKJCRP-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbohydrates and carbohydrate conjugates (CHEMONTID:0000011) Aminosaccharides (CHEMONTID:0003305) Aminoglycosides (CHEMONTID:0000282) +0399_00038 C8H15N5O 6.25 CC(C)(C)NC1=NC(=NC(=N1)N)OC InChI=1S/C8H15N5O/c1-8(2,3)13-6-10-5(9)11-7(12-6)14-4/h1-4H3,(H3,9,10,11,12,13) HSYISQLUXXBNFW-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Triazines (CHEMONTID:0000098) Aminotriazines (CHEMONTID:0001693) 1,3,5-triazine-2,4-diamines (CHEMONTID:0004734) NA (NA) +0399_00039 C17H27NO2 6.34 CN(C)CC(C1=CC=C(C=C1)OC)C2(CCCCC2)O InChI=1S/C17H27NO2/c1-18(2)13-16(17(19)11-5-4-6-12-17)14-7-9-15(20-3)10-8-14/h7-10,16,19H,4-6,11-13H2,1-3H3 PNVNVHUZROJLTJ-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Phenol ethers (CHEMONTID:0002341) Anisoles (CHEMONTID:0000138) NA (NA) NA (NA) +0399_00040 C17H12O7 6.35 COC1=C2C3=C(C(=O)OCC3)C(=O)OC2=C4C5C=COC5OC4=C1 InChI=1S/C17H12O7/c1-20-9-6-10-12(8-3-5-22-17(8)23-10)14-11(9)7-2-4-21-15(18)13(7)16(19)24-14/h3,5-6,8,17H,2,4H2,1H3 XWIYFDMXXLINPU-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Coumarins and derivatives (CHEMONTID:0000145) Furanocoumarins (CHEMONTID:0000358) Angular furanocoumarins (CHEMONTID:0002568) Aflatoxins (CHEMONTID:0000149) +0399_00041 C14H12O6S 6.4 COC1=C(C=C(C(=C1)O)C(=O)C2=CC=CC=C2)S(=O)(=O)O InChI=1S/C14H12O6S/c1-20-12-8-11(15)10(7-13(12)21(17,18)19)14(16)9-5-3-2-4-6-9/h2-8,15H,1H3,(H,17,18,19) CXVGEDCSTKKODG-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Benzophenones (CHEMONTID:0000120) NA (NA) NA (NA) +0399_00042 C13H10O5 6.4 C1=CC(=C(C=C1O)O)C(=O)C2=C(C=C(C=C2)O)O InChI=1S/C13H10O5/c14-7-1-3-9(11(16)5-7)13(18)10-4-2-8(15)6-12(10)17/h1-6,14-17H WXNRYSGJLQFHBR-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Benzophenones (CHEMONTID:0000120) NA (NA) NA (NA) +0399_00043 C10H12N2O3S 6.66 CC(C)N1C(=O)C2=CC=CC=C2NS1(=O)=O InChI=1S/C10H12N2O3S/c1-7(2)12-10(13)8-5-3-4-6-9(8)11-16(12,14)15/h3-7,11H,1-2H3 ZOMSMJKLGFBRBS-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) NA (NA) NA (NA) NA (NA) NA (NA) +0399_00044 C17H14O6 6.76 COC1=C2C3=C(C(=O)CC3)C(=O)OC2=C4C5CCOC5OC4=C1 InChI=1S/C17H14O6/c1-20-10-6-11-14(8-4-5-21-17(8)22-11)15-13(10)7-2-3-9(18)12(7)16(19)23-15/h6,8,17H,2-5H2,1H3 WWSYXEZEXMQWHT-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Coumarins and derivatives (CHEMONTID:0000145) Furanocoumarins (CHEMONTID:0000358) Angular furanocoumarins (CHEMONTID:0002568) Aflatoxins (CHEMONTID:0000149) +0399_00045 C18H24O3 6.96 CC12CCC3C(C1CC(C2O)O)CCC4=C3C=CC(=C4)O InChI=1S/C18H24O3/c1-18-7-6-13-12-5-3-11(19)8-10(12)2-4-14(13)15(18)9-16(20)17(18)21/h3,5,8,13-17,19-21H,2,4,6-7,9H2,1H3 PROQIPRRNZUXQM-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Steroids and steroid derivatives (CHEMONTID:0000258) Estrane steroids (CHEMONTID:0001466) Estrogens and derivatives (CHEMONTID:0003570) NA (NA) +0399_00046 C16H18N2O4S 7.08 CC1(C(N2C(S1)C(C2=O)NC(=O)CC3=CC=CC=C3)C(=O)O)C InChI=1S/C16H18N2O4S/c1-16(2)12(15(21)22)18-13(20)11(14(18)23-16)17-10(19)8-9-6-4-3-5-7-9/h3-7,11-12,14H,8H2,1-2H3,(H,17,19)(H,21,22) JGSARLDLIJGVTE-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Peptides (CHEMONTID:0000348) Dipeptides (CHEMONTID:0004830) +0399_00047 C12H12N2O3 7.1 CCN1C=C(C(=O)C2=C1N=C(C=C2)C)C(=O)O InChI=1S/C12H12N2O3/c1-3-14-6-9(12(16)17)10(15)8-5-4-7(2)13-11(8)14/h4-6H,3H2,1-2H3,(H,16,17) MHWLWQUZZRMNGJ-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Diazanaphthalenes (CHEMONTID:0004788) Naphthyridines (CHEMONTID:0001857) Naphthyridine carboxylic acids and derivatives (CHEMONTID:0001858) NA (NA) +0399_00048 C17H12O6 7.15 COC1=C2C3=C(C(=O)CC3)C(=O)OC2=C4C5C=COC5OC4=C1 InChI=1S/C17H12O6/c1-20-10-6-11-14(8-4-5-21-17(8)22-11)15-13(10)7-2-3-9(18)12(7)16(19)23-15/h4-6,8,17H,2-3H2,1H3 OQIQSTLJSLGHID-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Coumarins and derivatives (CHEMONTID:0000145) Furanocoumarins (CHEMONTID:0000358) Angular furanocoumarins (CHEMONTID:0002568) Aflatoxins (CHEMONTID:0000149) +0399_00049 C20H28N2O5 7.47 CCOC(=O)C(CCC1=CC=CC=C1)NC(C)C(=O)N2CCCC2C(=O)O InChI=1S/C20H28N2O5/c1-3-27-20(26)16(12-11-15-8-5-4-6-9-15)21-14(2)18(23)22-13-7-10-17(22)19(24)25/h4-6,8-9,14,16-17,21H,3,7,10-13H2,1-2H3,(H,24,25) GBXSMTUPTTWBMN-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Peptides (CHEMONTID:0000348) Dipeptides (CHEMONTID:0004830) +0399_00050 C12H15NO3 7.48 CC1(CC2=C(O1)C(=CC=C2)OC(=O)NC)C InChI=1S/C12H15NO3/c1-12(2)7-8-5-4-6-9(10(8)16-12)15-11(14)13-3/h4-6H,7H2,1-3H3,(H,13,14) DUEPRVBVGDRKAG-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Coumarans (CHEMONTID:0004189) NA (NA) NA (NA) NA (NA) +0399_00051 C9H10O3 7.54 CCOC(=O)C1=CC=C(C=C1)O InChI=1S/C9H10O3/c1-2-12-9(11)7-3-5-8(10)6-4-7/h3-6,10H,2H2,1H3 NUVBSKCKDOMJSU-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Benzoic acids and derivatives (CHEMONTID:0000176) Benzoic acid esters (CHEMONTID:0001350) p-Hydroxybenzoic acid esters (CHEMONTID:0004701) +0399_00052 C17H19N3O3S 7.55 CC1=CN=C(C(=C1OC)C)CS(=O)C2=NC3=C(N2)C=C(C=C3)OC InChI=1S/C17H19N3O3S/c1-10-8-18-15(11(2)16(10)23-4)9-24(21)17-19-13-6-5-12(22-3)7-14(13)20-17/h5-8H,9H2,1-4H3,(H,19,20) SUBDBMMJDZJVOS-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Benzimidazoles (CHEMONTID:0000294) Sulfinylbenzimidazoles (CHEMONTID:0001891) NA (NA) NA (NA) +0399_00053 C11H18N4O2 7.79 CC1=C(N=C(N=C1OC(=O)N(C)C)N(C)C)C InChI=1S/C11H18N4O2/c1-7-8(2)12-10(14(3)4)13-9(7)17-11(16)15(5)6/h1-6H3 YFGYUFNIOHWBOB-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic nitrogen compounds (CHEMONTID:0004707) Organonitrogen compounds (CHEMONTID:0000278) Amines (CHEMONTID:0002449) Tertiary amines (CHEMONTID:0002452) Tertiary alkylarylamines (CHEMONTID:0002454) +0399_00054 C12H11NO2 7.81 CNC(=O)OC1=CC=CC2=CC=CC=C21 InChI=1S/C12H11NO2/c1-13-12(14)15-11-8-4-6-9-5-2-3-7-10(9)11/h2-8H,1H3,(H,13,14) CVXBEEMKQHEXEN-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Naphthalenes (CHEMONTID:0000023) NA (NA) NA (NA) NA (NA) +0399_00055 C15H12N2O 8.1 C1=CC=C2C(=C1)C=CC3=CC=CC=C3N2C(=O)N InChI=1S/C15H12N2O/c16-15(18)17-13-7-3-1-5-11(13)9-10-12-6-2-4-8-14(12)17/h1-10H,(H2,16,18) FFGPTBGBLSHEPO-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Benzazepines (CHEMONTID:0000293) Dibenzazepines (CHEMONTID:0000320) NA (NA) NA (NA) +0399_00056 C19H19N3O5S 8.19 CC1=C(C(=NO1)C2=CC=CC=C2)C(=O)NC3C4N(C3=O)C(C(S4)(C)C)C(=O)O InChI=1S/C19H19N3O5S/c1-9-11(12(21-27-9)10-7-5-4-6-8-10)15(23)20-13-16(24)22-14(18(25)26)19(2,3)28-17(13)22/h4-8,13-14,17H,1-3H3,(H,20,23)(H,25,26) UWYHMGVUTGAWSP-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0399_00057 C37H67NO13 8.5 CCC1C(C(C(C(=O)C(CC(C(C(C(C(C(=O)O1)C)OC2CC(C(C(O2)C)O)(C)OC)C)OC3C(C(CC(O3)C)N(C)C)O)(C)O)C)C)O)(C)O InChI=1S/C37H67NO13/c1-14-25-37(10,45)30(41)20(4)27(39)18(2)16-35(8,44)32(51-34-28(40)24(38(11)12)15-19(3)47-34)21(5)29(22(6)33(43)49-25)50-26-17-36(9,46-13)31(42)23(7)48-26/h18-26,28-32,34,40-42,44-45H,14-17H2,1-13H3 ULGZDMOVFRHVEP-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbohydrates and carbohydrate conjugates (CHEMONTID:0000011) Aminosaccharides (CHEMONTID:0003305) Aminoglycosides (CHEMONTID:0000282) +0399_00058 C12H18N2O 8.83 CC(C)C1=CC=C(C=C1)NC(=O)N(C)C InChI=1S/C12H18N2O/c1-9(2)10-5-7-11(8-6-10)13-12(15)14(3)4/h5-9H,1-4H3,(H,13,15) PUIYMUZLKQOUOZ-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) N-phenylureas (CHEMONTID:0001935) NA (NA) NA (NA) +0399_00059 C46H77NO17 8.84 CCC1C(C=C(C=CC(=O)C(CC(C(C(C(CC(=O)O1)O)C)OC2C(C(C(C(O2)C)OC3CC(C(C(O3)C)O)(C)O)N(C)C)O)CC=O)C)C)COC4C(C(C(C(O4)C)O)OC)OC InChI=1S/C46H77NO17/c1-13-33-30(22-58-45-42(57-12)41(56-11)37(52)26(5)60-45)18-23(2)14-15-31(49)24(3)19-29(16-17-48)39(25(4)32(50)20-34(51)62-33)64-44-38(53)36(47(9)10)40(27(6)61-44)63-35-21-46(8,55)43(54)28(7)59-35/h14-15,17-18,24-30,32-33,35-45,50,52-55H,13,16,19-22H2,1-12H3 WBPYTXDJUQJLPQ-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbohydrates and carbohydrate conjugates (CHEMONTID:0000011) Aminosaccharides (CHEMONTID:0003305) Aminoglycosides (CHEMONTID:0000282) +0399_00060 C10H12O3 8.97 CCCOC(=O)C1=CC=C(C=C1)O InChI=1S/C10H12O3/c1-2-7-13-10(12)8-3-5-9(11)6-4-8/h3-6,11H,2,7H2,1H3 QELSKZZBTMNZEB-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Benzoic acids and derivatives (CHEMONTID:0000176) Benzoic acid esters (CHEMONTID:0001350) p-Hydroxybenzoic acid esters (CHEMONTID:0004701) +0399_00061 C6H11N2O4PS3 9.06 COC1=NN(C(=O)S1)CSP(=S)(OC)OC InChI=1S/C6H11N2O4PS3/c1-10-5-7-8(6(9)16-5)4-15-13(14,11-2)12-3/h4H2,1-3H3 MEBQXILRKZHVCX-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Azoles (CHEMONTID:0000436) Thiadiazoles (CHEMONTID:0000093) 1,3,4-thiadiazol-3-yl-organothiophosphates (CHEMONTID:0004770) NA (NA) +0399_00062 C10H19N5O 9.07 CCNC1=NC(=NC(=N1)OC)NC(C)(C)C InChI=1S/C10H19N5O/c1-6-11-7-12-8(15-10(2,3)4)14-9(13-7)16-5/h6H2,1-5H3,(H2,11,12,13,14,15) BCQMBFHBDZVHKU-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Triazines (CHEMONTID:0000098) Aminotriazines (CHEMONTID:0001693) 1,3,5-triazine-2,4-diamines (CHEMONTID:0004734) NA (NA) +0399_00063 C22H32O8 9.07 CC1=CC2C(CC1OC(=O)CC(C)C)(C3(C(C(C(C34CO4)O2)O)O)C)COC(=O)C InChI=1S/C22H32O8/c1-11(2)6-16(24)29-14-8-21(9-27-13(4)23)15(7-12(14)3)30-19-17(25)18(26)20(21,5)22(19)10-28-22/h7,11,14-15,17-19,25-26H,6,8-10H2,1-5H3 PNKLMTPXERFKEN-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Prenol lipids (CHEMONTID:0000259) Sesquiterpenoids (CHEMONTID:0001550) Trichothecenes (CHEMONTID:0001789) NA (NA) +0399_00064 C15H21NO4 9.09 CC1=C(C(=CC=C1)C)N(C(C)C(=O)OC)C(=O)COC InChI=1S/C15H21NO4/c1-10-7-6-8-11(2)14(10)16(13(17)9-19-4)12(3)15(18)20-5/h6-8,12H,9H2,1-5H3 ZQEIXNIJLIKNTD-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0399_00065 C23H36O7 9.27 CCC(C)C(=O)OC1CC(C=C2C1C(C(C=C2)C)CCC(CC(CC(=O)O)O)O)O InChI=1S/C23H36O7/c1-4-13(2)23(29)30-20-11-17(25)9-15-6-5-14(3)19(22(15)20)8-7-16(24)10-18(26)12-21(27)28/h5-6,9,13-14,16-20,22,24-26H,4,7-8,10-12H2,1-3H3,(H,27,28) TUZYXOIXSAXUGO-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Hydroxy acids and derivatives (CHEMONTID:0000472) Medium-chain hydroxy acids and derivatives (CHEMONTID:0000299) NA (NA) NA (NA) +0399_00066 C34H59NO15 9.48 CCCCC(C)C(C(CC(C)CC(CCCCC(CC(C(C)N)O)O)O)OC(=O)CC(CC(=O)O)C(=O)O)OC(=O)CC(CC(=O)O)C(=O)O InChI=1S/C34H59NO15/c1-5-6-9-20(3)32(50-31(44)17-23(34(47)48)15-29(41)42)27(49-30(43)16-22(33(45)46)14-28(39)40)13-19(2)12-24(36)10-7-8-11-25(37)18-26(38)21(4)35/h19-27,32,36-38H,5-18,35H2,1-4H3,(H,39,40)(H,41,42)(H,45,46)(H,47,48) UVBUBMSSQKOIBE-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Fumonisins (CHEMONTID:0001792) NA (NA) NA (NA) +0399_00067 C16H14O3 9.5 CC(C1=CC(=CC=C1)C(=O)C2=CC=CC=C2)C(=O)O InChI=1S/C16H14O3/c1-11(16(18)19)13-8-5-9-14(10-13)15(17)12-6-3-2-4-7-12/h2-11H,1H3,(H,18,19) DKYWVDODHFEZIM-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Benzophenones (CHEMONTID:0000120) NA (NA) NA (NA) +0399_00068 C14H14O3 9.74 CC(C1=CC2=C(C=C1)C=C(C=C2)OC)C(=O)O InChI=1S/C14H14O3/c1-9(14(15)16)10-3-4-12-8-13(17-2)6-5-11(12)7-10/h3-9H,1-2H3,(H,15,16) CMWTZPSULFXXJA-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Naphthalenes (CHEMONTID:0000023) NA (NA) NA (NA) NA (NA) +0399_00069 C38H69NO13 9.78 CCC1C(C(C(C(=O)C(CC(C(C(C(C(C(=O)O1)C)OC2CC(C(C(O2)C)O)(C)OC)C)OC3C(C(CC(O3)C)N(C)C)O)(C)OC)C)C)O)(C)O InChI=1S/C38H69NO13/c1-15-26-38(10,45)31(42)21(4)28(40)19(2)17-37(9,47-14)33(52-35-29(41)25(39(11)12)16-20(3)48-35)22(5)30(23(6)34(44)50-26)51-27-18-36(8,46-13)32(43)24(7)49-27/h19-27,29-33,35,41-43,45H,15-18H2,1-14H3 AGOYDEPGAOXOCK-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbohydrates and carbohydrate conjugates (CHEMONTID:0000011) Aminosaccharides (CHEMONTID:0003305) Aminoglycosides (CHEMONTID:0000282) +0399_00070 C11H15NO2S 9.95 CC1=CC(=CC(=C1SC)C)OC(=O)NC InChI=1S/C11H15NO2S/c1-7-5-9(14-11(13)12-3)6-8(2)10(7)15-4/h5-6H,1-4H3,(H,12,13) YFBPRJGDJKVWAH-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Phenoxy compounds (CHEMONTID:0004742) NA (NA) NA (NA) +0399_00071 C41H76N2O15 9.99 CCC1C(C(C(C(=NOCOCCOC)C(CC(C(C(C(C(C(=O)O1)C)OC2CC(C(C(O2)C)O)(C)OC)C)OC3C(C(CC(O3)C)N(C)C)O)(C)O)C)C)O)(C)O InChI=1S/C41H76N2O15/c1-15-29-41(10,49)34(45)24(4)31(42-53-21-52-17-16-50-13)22(2)19-39(8,48)36(58-38-32(44)28(43(11)12)18-23(3)54-38)25(5)33(26(6)37(47)56-29)57-30-20-40(9,51-14)35(46)27(7)55-30/h22-30,32-36,38,44-46,48-49H,15-21H2,1-14H3 RXZBMPWDPOLZGW-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbohydrates and carbohydrate conjugates (CHEMONTID:0000011) Aminosaccharides (CHEMONTID:0003305) Aminoglycosides (CHEMONTID:0000282) +0399_00072 C18H22O2 9.99 CC12CCC3C(C1CCC2=O)CCC4=C3C=CC(=C4)O InChI=1S/C18H22O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-16,19H,2,4,6-9H2,1H3 DNXHEGUUPJUMQT-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Steroids and steroid derivatives (CHEMONTID:0000258) Estrane steroids (CHEMONTID:0001466) Estrogens and derivatives (CHEMONTID:0003570) NA (NA) +0399_00073 C24H34O9 10.01 CC1=CC2C(CC1OC(=O)CC(C)C)(C3(C(C(C(C34CO4)O2)O)OC(=O)C)C)COC(=O)C InChI=1S/C24H34O9/c1-12(2)7-18(27)32-16-9-23(10-29-14(4)25)17(8-13(16)3)33-21-19(28)20(31-15(5)26)22(23,6)24(21)11-30-24/h8,12,16-17,19-21,28H,7,9-11H2,1-6H3 BXFOFFBJRFZBQZ-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Prenol lipids (CHEMONTID:0000259) Sesquiterpenoids (CHEMONTID:0001550) Trichothecenes (CHEMONTID:0001789) NA (NA) +0399_00074 C22H17N3O5 10.02 COC=C(C1=CC=CC=C1OC2=NC=NC(=C2)OC3=CC=CC=C3C#N)C(=O)OC InChI=1S/C22H17N3O5/c1-27-13-17(22(26)28-2)16-8-4-6-10-19(16)30-21-11-20(24-14-25-21)29-18-9-5-3-7-15(18)12-23/h3-11,13-14H,1-2H3 WFDXOXNFNRHQEC-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Phenyl-beta-methoxyacrylates (CHEMONTID:0004203) NA (NA) NA (NA) +0399_00075 C20H24O2 10.08 CC12CCC3C(C1CCC2(C#C)O)CCC4=C3C=CC(=C4)O InChI=1S/C20H24O2/c1-3-20(22)11-9-18-17-6-4-13-12-14(21)5-7-15(13)16(17)8-10-19(18,20)2/h1,5,7,12,16-18,21-22H,4,6,8-11H2,2H3 BFPYWIDHMRZLRN-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Steroids and steroid derivatives (CHEMONTID:0000258) Estrane steroids (CHEMONTID:0001466) Estrogens and derivatives (CHEMONTID:0003570) NA (NA) +0399_00076 C11H14O3 10.27 CCCCOC(=O)C1=CC=C(C=C1)O InChI=1S/C11H14O3/c1-2-3-8-14-11(13)9-4-6-10(12)7-5-9/h4-7,12H,2-3,8H2,1H3 QFOHBWFCKVYLES-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Benzoic acids and derivatives (CHEMONTID:0000176) Benzoic acid esters (CHEMONTID:0001350) p-Hydroxybenzoic acid esters (CHEMONTID:0004701) +0399_00077 C18H20O2 10.29 CCC(=C(CC)C1=CC=C(C=C1)O)C2=CC=C(C=C2)O InChI=1S/C18H20O2/c1-3-17(13-5-9-15(19)10-6-13)18(4-2)14-7-11-16(20)12-8-14/h5-12,19-20H,3-4H2,1-2H3 RGLYKWWBQGJZGM-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Stilbenes (CHEMONTID:0000253) NA (NA) NA (NA) NA (NA) +0399_00078 C25H28N6O 10.3 CCCCC1=NC2(CCCC2)C(=O)N1CC3=CC=C(C=C3)C4=CC=CC=C4C5=NNN=N5 InChI=1S/C25H28N6O/c1-2-3-10-22-26-25(15-6-7-16-25)24(32)31(22)17-18-11-13-19(14-12-18)20-8-4-5-9-21(20)23-27-29-30-28-23/h4-5,8-9,11-14H,2-3,6-7,10,15-17H2,1H3,(H,27,28,29,30) YOSHYTLCDANDAN-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Biphenyls and derivatives (CHEMONTID:0000041) NA (NA) NA (NA) +0399_00079 C18H22O5 10.34 CC1CCCC(=O)CCCC=CC2=C(C(=CC(=C2)O)O)C(=O)O1 InChI=1S/C18H22O5/c1-12-6-5-9-14(19)8-4-2-3-7-13-10-15(20)11-16(21)17(13)18(22)23-12/h3,7,10-12,20-21H,2,4-6,8-9H2,1H3 MBMQEIFVQACCCH-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Macrolides and analogues (CHEMONTID:0000147) Zearalenones (CHEMONTID:0001788) NA (NA) NA (NA) +0399_00080 C18H24O5S 10.4 CC12CCC3C(C1CCC2O)CCC4=C3C=CC(=C4)OS(=O)(=O)O InChI=1S/C18H24O5S/c1-18-9-8-14-13-5-3-12(23-24(20,21)22)10-11(13)2-4-15(14)16(18)6-7-17(18)19/h3,5,10,14-17,19H,2,4,6-9H2,1H3,(H,20,21,22) QZIGLSSUDXBTLJ-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Steroids and steroid derivatives (CHEMONTID:0000258) Sulfated steroids (CHEMONTID:0001692) NA (NA) NA (NA) +0399_00081 C9H17NOS 10.42 CCSC(=O)N1CCCCCC1 InChI=1S/C9H17NOS/c1-2-12-9(11)10-7-5-3-4-6-8-10/h2-8H2,1H3 DEDOPGXGGQYYMW-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Azepanes (CHEMONTID:0000307) NA (NA) NA (NA) NA (NA) +0399_00082 C24H29N5O3 10.56 CCCCC(=O)N(CC1=CC=C(C=C1)C2=CC=CC=C2C3=NNN=N3)C(C(C)C)C(=O)O InChI=1S/C24H29N5O3/c1-4-5-10-21(30)29(22(16(2)3)24(31)32)15-17-11-13-18(14-12-17)19-8-6-7-9-20(19)23-25-27-28-26-23/h6-9,11-14,16,22H,4-5,10,15H2,1-3H3,(H,31,32)(H,25,26,27,28) ACWBQPMHZXGDFX-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0399_00083 C10H19N5S 10.62 CCNC1=NC(=NC(=N1)SC)NC(C)(C)C InChI=1S/C10H19N5S/c1-6-11-7-12-8(15-10(2,3)4)14-9(13-7)16-5/h6H2,1-5H3,(H2,11,12,13,14,15) IROINLKCQGIITA-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Triazines (CHEMONTID:0000098) 1,3,5-triazines (CHEMONTID:0004105) Methylthio-s-triazines (CHEMONTID:0004735) NA (NA) +0399_00084 C18H22O5S 10.62 CC12CCC3C(C1CCC2=O)CCC4=C3C=CC(=C4)OS(=O)(=O)O InChI=1S/C18H22O5S/c1-18-9-8-14-13-5-3-12(23-24(20,21)22)10-11(13)2-4-15(14)16(18)6-7-17(18)19/h3,5,10,14-16H,2,4,6-9H2,1H3,(H,20,21,22) JKKFKPJIXZFSSB-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Steroids and steroid derivatives (CHEMONTID:0000258) Sulfated steroids (CHEMONTID:0001692) NA (NA) NA (NA) +0399_00085 C14H17N2O4PS 10.65 CCOP(=S)(OCC)OC1=NN(C(=O)C=C1)C2=CC=CC=C2 InChI=1S/C14H17N2O4PS/c1-3-18-21(22,19-4-2)20-13-10-11-14(17)16(15-13)12-8-6-5-7-9-12/h5-11H,3-4H2,1-2H3 CXJSOEPQXUCJSA-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Organic thiophosphoric acids and derivatives (CHEMONTID:0001303) Thiophosphoric acid esters (CHEMONTID:0001572) Aryl thiophosphates (CHEMONTID:0004623) NA (NA) +0399_00086 C10H19O6PS2 11.01 CCOC(=O)CC(C(=O)OCC)SP(=S)(OC)OC InChI=1S/C10H19O6PS2/c1-5-15-9(11)7-8(10(12)16-6-2)19-17(18,13-3)14-4/h8H,5-7H2,1-4H3 JXSJBGJIGXNWCI-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Fatty Acyls (CHEMONTID:0003909) Fatty acid esters (CHEMONTID:0000324) NA (NA) NA (NA) +0399_00087 C34H59NO14 11.01 CCCCC(C)C(C(CC(C)CCCCCCC(CC(C(C)N)O)O)OC(=O)CC(CC(=O)O)C(=O)O)OC(=O)CC(CC(=O)O)C(=O)O InChI=1S/C34H59NO14/c1-5-6-12-21(3)32(49-31(43)18-24(34(46)47)16-29(40)41)27(48-30(42)17-23(33(44)45)15-28(38)39)14-20(2)11-9-7-8-10-13-25(36)19-26(37)22(4)35/h20-27,32,36-37H,5-19,35H2,1-4H3,(H,38,39)(H,40,41)(H,44,45)(H,46,47) UXDPXZQHTDAXOZ-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Fumonisins (CHEMONTID:0001792) NA (NA) NA (NA) +0399_00088 C14H12O3 11.1 COC1=CC(=C(C=C1)C(=O)C2=CC=CC=C2)O InChI=1S/C14H12O3/c1-17-11-7-8-12(13(15)9-11)14(16)10-5-3-2-4-6-10/h2-9,15H,1H3 DXGLGDHPHMLXJC-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Benzophenones (CHEMONTID:0000120) NA (NA) NA (NA) +0399_00089 C14H15N3 11.4 CC1=CC(=NC(=N1)NC2=CC=CC=C2)C3CC3 InChI=1S/C14H15N3/c1-10-9-13(11-7-8-11)17-14(15-10)16-12-5-3-2-4-6-12/h2-6,9,11H,7-8H2,1H3,(H,15,16,17) HAORKNGNJCEJBX-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Aniline and substituted anilines (CHEMONTID:0000284) NA (NA) NA (NA) +0399_00090 C10H12N3O3PS2 11.46 COP(=S)(OC)SCN1C(=O)C2=CC=CC=C2N=N1 InChI=1S/C10H12N3O3PS2/c1-15-17(18,16-2)19-7-13-10(14)8-5-3-4-6-9(8)11-12-13/h3-6H,7H2,1-2H3 CJJOSEISRRTUQB-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Benzo-1,2,3-triazines (CHEMONTID:0004659) Benzotriazine organothiophosphates (CHEMONTID:0004660) NA (NA) NA (NA) +0399_00091 C24H32O4 11.5 CC1=CC2C(CCC3(C2CCC3(C(=O)C)OC(=O)C)C)C4(C1=CC(=O)CC4)C InChI=1S/C24H32O4/c1-14-12-18-19(22(4)9-6-17(27)13-21(14)22)7-10-23(5)20(18)8-11-24(23,15(2)25)28-16(3)26/h12-13,18-20H,6-11H2,1-5H3 RQZAXGRLVPAYTJ-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Steroids and steroid derivatives (CHEMONTID:0000258) Pregnane steroids (CHEMONTID:0003569) Gluco/mineralocorticoids, progestogins and derivatives (CHEMONTID:0001468) NA (NA) +0399_00092 C24H34O4 11.68 CC1CC2C(CCC3(C2CCC3(C(=O)C)OC(=O)C)C)C4(C1=CC(=O)CC4)C InChI=1S/C24H34O4/c1-14-12-18-19(22(4)9-6-17(27)13-21(14)22)7-10-23(5)20(18)8-11-24(23,15(2)25)28-16(3)26/h13-14,18-20H,6-12H2,1-5H3 PSGAAPLEWMOORI-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Steroids and steroid derivatives (CHEMONTID:0000258) Pregnane steroids (CHEMONTID:0003569) Gluco/mineralocorticoids, progestogins and derivatives (CHEMONTID:0001468) NA (NA) +0399_00093 C25H32O4 11.77 CC1=CC2C(CCC3(C2CC(=C)C3(C(=O)C)OC(=O)C)C)C4(C1=CC(=O)CC4)C InChI=1S/C25H32O4/c1-14-11-19-20(23(5)9-7-18(28)13-21(14)23)8-10-24(6)22(19)12-15(2)25(24,16(3)26)29-17(4)27/h11,13,19-20,22H,2,7-10,12H2,1,3-6H3 UDKABVSQKJNZBH-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Steroids and steroid derivatives (CHEMONTID:0000258) Pregnane steroids (CHEMONTID:0003569) Gluco/mineralocorticoids, progestogins and derivatives (CHEMONTID:0001468) NA (NA) +0399_00094 C13H18O2 11.8 CC(C)CC1=CC=C(C=C1)C(C)C(=O)O InChI=1S/C13H18O2/c1-9(2)8-11-4-6-12(7-5-11)10(3)13(14)15/h4-7,9-10H,8H2,1-3H3,(H,14,15) HEFNNWSXXWATRW-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Phenylpropanoic acids (CHEMONTID:0002551) NA (NA) NA (NA) NA (NA) +0399_00095 C12H21N2O3PS 11.91 CCOP(=S)(OCC)OC1=NC(=NC(=C1)C)C(C)C InChI=1S/C12H21N2O3PS/c1-6-15-18(19,16-7-2)17-11-8-10(5)13-12(14-11)9(3)4/h8-9H,6-7H2,1-5H3 FHIVAFMUCKRCQO-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Organic thiophosphoric acids and derivatives (CHEMONTID:0001303) Thiophosphoric acid esters (CHEMONTID:0001572) Aryl thiophosphates (CHEMONTID:0004623) Pyrimidinyl phosphorothioates (CHEMONTID:0004771) +0399_00096 C11H20N3O3PS 12.03 CCN(CC)C1=NC(=CC(=N1)OP(=S)(OC)OC)C InChI=1S/C11H20N3O3PS/c1-6-14(7-2)11-12-9(3)8-10(13-11)17-18(19,15-4)16-5/h8H,6-7H2,1-5H3 QHOQHJPRIBSPCY-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Organic thiophosphoric acids and derivatives (CHEMONTID:0001303) Thiophosphoric acid esters (CHEMONTID:0001572) Aryl thiophosphates (CHEMONTID:0004623) Pyrimidinyl phosphorothioates (CHEMONTID:0004771) +0399_00097 C15H22O3 12.75 CC1=CC(=C(C=C1)C)OCCCC(C)(C)C(=O)O InChI=1S/C15H22O3/c1-11-6-7-12(2)13(10-11)18-9-5-8-15(3,4)14(16)17/h6-7,10H,5,8-9H2,1-4H3,(H,16,17) HEMJJKBWTPKOJG-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Phenol ethers (CHEMONTID:0002341) NA (NA) NA (NA) NA (NA) +0399_00098 C16H23N3OS 13.08 CC(C)N1C(=NC(C)(C)C)SCN(C1=O)C2=CC=CC=C2 InChI=1S/C16H23N3OS/c1-12(2)19-14(17-16(3,4)5)21-11-18(15(19)20)13-9-7-6-8-10-13/h6-10,12H,11H2,1-5H3 PRLVTUNWOQKEAI-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Thiadiazinanes (CHEMONTID:0003094) NA (NA) NA (NA) NA (NA) +0399_00099 C20H19NO3 13.37 CC(COC1=CC=C(C=C1)OC2=CC=CC=C2)OC3=CC=CC=N3 InChI=1S/C20H19NO3/c1-16(23-20-9-5-6-14-21-20)15-22-17-10-12-19(13-11-17)24-18-7-3-2-4-8-18/h2-14,16H,15H2,1H3 NHDHVHZZCFYRSB-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Diphenylethers (CHEMONTID:0004155) NA (NA) NA (NA) +0399_00100 C21H28O4 13.91 CCCCCC1=CC(=C2C3C=C(CCC3C(OC2=C1)(C)C)C(=O)O)O InChI=1S/C21H28O4/c1-4-5-6-7-13-10-17(22)19-15-12-14(20(23)24)8-9-16(15)21(2,3)25-18(19)11-13/h10-12,15-16,22H,4-9H2,1-3H3,(H,23,24) YOVRGSHRZRJTLZ-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Benzopyrans (CHEMONTID:0000123) 1-benzopyrans (CHEMONTID:0003410) 2,2-dimethyl-1-benzopyrans (CHEMONTID:0003522) NA (NA) +0399_00101 C25H38O5 14.2 CCC(C)(C)C(=O)OC1CC(C=C2C1C(C(C=C2)C)CCC3CC(CC(=O)O3)O)C InChI=1S/C25H38O5/c1-6-25(4,5)24(28)30-21-12-15(2)11-17-8-7-16(3)20(23(17)21)10-9-19-13-18(26)14-22(27)29-19/h7-8,11,15-16,18-21,23,26H,6,9-10,12-14H2,1-5H3 RYMZZMVNJRMUDD-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Lactones (CHEMONTID:0000050) Delta valerolactones (CHEMONTID:0001244) NA (NA) NA (NA) diff --git a/processed_data/0399/0399_rtdata_isomeric_success.tsv b/processed_data/0399/0399_rtdata_isomeric_success.tsv new file mode 100644 index 000000000..34bceff1f --- /dev/null +++ b/processed_data/0399/0399_rtdata_isomeric_success.tsv @@ -0,0 +1,102 @@ +id name formula rt smiles.std inchi.std inchikey.std classyfire.kingdom classyfire.superclass classyfire.class classyfire.subclass classyfire.level5 classyfire.level6 comment +0399_00001 C8H9NO2 2.05 CC(=O)NC1=CC=C(C=C1)O InChI=1S/C8H9NO2/c1-6(10)9-7-2-4-8(11)5-3-7/h2-5,11H,1H3,(H,9,10) RZVAJINKPMORJF-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Phenols (CHEMONTID:0000134) 1-hydroxy-2-unsubstituted benzenoids (CHEMONTID:0004646) NA (NA) NA (NA) +0399_00002 C10H10N4O2S 2.09 C1=CN=C(N=C1)NS(=O)(=O)C2=CC=C(C=C2)N InChI=1S/C10H10N4O2S/c11-8-2-4-9(5-3-8)17(15,16)14-10-12-6-1-7-13-10/h1-7H,11H2,(H,12,13,14) SEEPANYCNGTZFQ-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Benzenesulfonamides (CHEMONTID:0000031) Aminobenzenesulfonamides (CHEMONTID:0001925) NA (NA) +0399_00003 C10H13NO 2.26 CC(C(=O)C1=CC=CC=C1)NC InChI=1S/C10H13NO/c1-8(11-2)10(12)9-6-4-3-5-7-9/h3-8,11H,1-2H3 LPLLVINFLBSFRP-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbonyl compounds (CHEMONTID:0001831) Ketones (CHEMONTID:0000118) Aryl ketones (CHEMONTID:0003670) +0399_00004 C13H16N4O6 2.64 C1COCCN1CC2CN(C(=O)O2)/N=C\C3=CC=C(O3)[N+](=O)[O-] InChI=1S/C13H16N4O6/c18-13-16(14-7-10-1-2-12(22-10)17(19)20)9-11(23-13)8-15-3-5-21-6-4-15/h1-2,7,11H,3-6,8-9H2/b14-7- YVQVOQKFMFRVGR-AUWJEWJLSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Furans (CHEMONTID:0000076) Nitrofurans (CHEMONTID:0000194) NA (NA) NA (NA) +0399_00005 C14H17N5O3 2.7 CCN1C=C(C(=O)C2=CN=C(N=C21)N3CCNCC3)C(=O)O InChI=1S/C14H17N5O3/c1-2-18-8-10(13(21)22)11(20)9-7-16-14(17-12(9)18)19-5-3-15-4-6-19/h7-8,15H,2-6H2,1H3,(H,21,22) JOHZPMXAZQZXHR-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Diazinanes (CHEMONTID:0002389) Piperazines (CHEMONTID:0000189) N-arylpiperazines (CHEMONTID:0003359) NA (NA) +0399_00006 C9H13N 2.8 CC(CC1=CC=CC=C1)N InChI=1S/C9H13N/c1-8(10)7-9-5-3-2-4-6-9/h2-6,8H,7,10H2,1H3 KWTSXDURSIMDCE-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Phenethylamines (CHEMONTID:0000186) Amphetamines and derivatives (CHEMONTID:0000188) NA (NA) +0399_00007 C15H20O6 2.83 CC1=C[C@@H]2[C@]([C@@H](C1=O)O)([C@]3(C[C@H]([C@H]([C@@]34CO4)O2)O)C)CO InChI=1S/C15H20O6/c1-7-3-9-14(5-16,11(19)10(7)18)13(2)4-8(17)12(21-9)15(13)6-20-15/h3,8-9,11-12,16-17,19H,4-6H2,1-2H3/t8-,9-,11-,12-,13-,14-,15+/m1/s1 LINOMUASTDIRTM-QGRHZQQGSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Prenol lipids (CHEMONTID:0000259) Sesquiterpenoids (CHEMONTID:0001550) Trichothecenes (CHEMONTID:0001789) NA (NA) +0399_00008 C7H13N5O 2.83 CCNC1=NC(=NC(=O)N1)NCC InChI=1S/C7H13N5O/c1-3-8-5-10-6(9-4-2)12-7(13)11-5/h3-4H2,1-2H3,(H3,8,9,10,11,12,13) YQIXRXMOJFQVBV-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Triazines (CHEMONTID:0000098) Aminotriazines (CHEMONTID:0001693) N-aliphatic s-triazines (CHEMONTID:0003080) NA (NA) +0399_00009 C8H7N3O5 2.96 C1COC(=O)N1/N=C\C2=CC=C(O2)[N+](=O)[O-] InChI=1S/C8H7N3O5/c12-8-10(3-4-15-8)9-5-6-1-2-7(16-6)11(13)14/h1-2,5H,3-4H2/b9-5- PLHJDBGFXBMTGZ-UITAMQMPSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Furans (CHEMONTID:0000076) Nitrofurans (CHEMONTID:0000194) NA (NA) NA (NA) +0399_00010 C10H13NO2 2.97 CC(CC1=CC2=C(C=C1)OCO2)N InChI=1S/C10H13NO2/c1-7(11)4-8-2-3-9-10(5-8)13-6-12-9/h2-3,5,7H,4,6,11H2,1H3 NGBBVGZWCFBOGO-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Benzodioxoles (CHEMONTID:0000296) NA (NA) NA (NA) NA (NA) +0399_00011 C11H15NO2 3.02 CC(CC1=CC2=C(C=C1)OCO2)NC InChI=1S/C11H15NO2/c1-8(12-2)5-9-3-4-10-11(6-9)14-7-13-10/h3-4,6,8,12H,5,7H2,1-2H3 SHXWCVYOXRDMCX-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Benzodioxoles (CHEMONTID:0000296) NA (NA) NA (NA) NA (NA) +0399_00012 C10H15N 3.05 C[C@@H](CC1=CC=CC=C1)NC InChI=1S/C10H15N/c1-9(11-2)8-10-6-4-3-5-7-10/h3-7,9,11H,8H2,1-2H3/t9-/m0/s1 MYWUZJCMWCOHBA-VIFPVBQESA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Phenethylamines (CHEMONTID:0000186) Amphetamines and derivatives (CHEMONTID:0000188) NA (NA) +0399_00013 C5H10N2O2S 3.09 C/C(=N/OC(=O)NC)/SC InChI=1S/C5H10N2O2S/c1-4(10-3)7-9-5(8)6-2/h1-3H3,(H,6,8)/b7-4- UHXUZOCRWCRNSJ-DAXSKMNVSA-N Organic compounds (CHEMONTID:0000000) Organosulfur compounds (CHEMONTID:0000004) Sulfenyl compounds (CHEMONTID:0003260) NA (NA) NA (NA) NA (NA) +0399_00014 C18H34N2O6S 3.13 CCC[C@@H]1C[C@H](N(C1)C)C(=O)N[C@@H]([C@@H]2[C@@H]([C@@H]([C@H]([C@H](O2)SC)O)O)O)[C@@H](C)O InChI=1S/C18H34N2O6S/c1-5-6-10-7-11(20(3)8-10)17(25)19-12(9(2)21)16-14(23)13(22)15(24)18(26-16)27-4/h9-16,18,21-24H,5-8H2,1-4H3,(H,19,25)/t9-,10-,11+,12-,13+,14-,15-,16-,18-/m1/s1 OJMMVQQUTAEWLP-KIDUDLJLSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0399_00015 C14H18N4O3 3.15 COC1=CC(=CC(=C1OC)OC)CC2=CN=C(N=C2N)N InChI=1S/C14H18N4O3/c1-19-10-5-8(6-11(20-2)12(10)21-3)4-9-7-17-14(16)18-13(9)15/h5-7H,4H2,1-3H3,(H4,15,16,17,18) IEDVJHCEMCRBQM-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Phenol ethers (CHEMONTID:0002341) Anisoles (CHEMONTID:0000138) NA (NA) NA (NA) +0399_00016 C9H10N4O2S2 3.19 CC1=NN=C(S1)N=S(=O)(C2=CC=C(C=C2)N)O InChI=1S/C9H10N4O2S2/c1-6-11-12-9(16-6)13-17(14,15)8-4-2-7(10)3-5-8/h2-5H,10H2,1H3,(H,12,13,14,15) CDXHOBQTVYVWHA-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Aniline and substituted anilines (CHEMONTID:0000284) NA (NA) NA (NA) +0399_00017 C17H20N4S 3.44 CC1=CC2=C(S1)NC3=CC=CC=C3N=C2N4CCN(CC4)C InChI=1S/C17H20N4S/c1-12-11-13-16(21-9-7-20(2)8-10-21)18-14-5-3-4-6-15(14)19-17(13)22-12/h3-6,11,19H,7-10H2,1-2H3 KVWDHTXUZHCGIO-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Benzodiazepines (CHEMONTID:0000295) NA (NA) NA (NA) NA (NA) +0399_00018 C12H17NO2 3.48 CCNC(C)CC1=CC2=C(C=C1)OCO2 InChI=1S/C12H17NO2/c1-3-13-9(2)6-10-4-5-11-12(7-10)15-8-14-11/h4-5,7,9,13H,3,6,8H2,1-2H3 PVXVWWANJIWJOO-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Benzodioxoles (CHEMONTID:0000296) NA (NA) NA (NA) NA (NA) +0399_00019 C11H13N3O 3.48 CC1=C(C(=O)N(N1C)C2=CC=CC=C2)N InChI=1S/C11H13N3O/c1-8-10(12)11(15)14(13(8)2)9-6-4-3-5-7-9/h3-7H,12H2,1-2H3 RLFWWDJHLFCNIJ-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Azoles (CHEMONTID:0000436) Pyrazoles (CHEMONTID:0000087) Phenylpyrazoles (CHEMONTID:0002019) NA (NA) +0399_00020 C12H14N4O2S 3.59 CC1=CC(=NC(=N1)NS(=O)(=O)C2=CC=C(C=C2)N)C InChI=1S/C12H14N4O2S/c1-8-7-9(2)15-12(14-8)16-19(17,18)11-5-3-10(13)4-6-11/h3-7H,13H2,1-2H3,(H,14,15,16) ASWVTGNCAZCNNR-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Benzenesulfonamides (CHEMONTID:0000031) Aminobenzenesulfonamides (CHEMONTID:0001925) NA (NA) +0399_00021 C9H9N3O2 3.89 COC(=O)NC1=NC2=CC=CC=C2N1 InChI=1S/C9H9N3O2/c1-14-9(13)12-8-10-6-4-2-3-5-7(6)11-8/h2-5H,1H3,(H2,10,11,12,13) TWFZGCMQGLPBSX-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Benzimidazoles (CHEMONTID:0000294) 2-benzimidazolylcarbamic acid esters (CHEMONTID:0004711) NA (NA) NA (NA) +0399_00022 C10H11N3O3S 3.91 CC1=CC(=NO1)NS(=O)(=O)C2=CC=C(C=C2)N InChI=1S/C10H11N3O3S/c1-7-6-10(12-16-7)13-17(14,15)9-4-2-8(11)3-5-9/h2-6H,11H2,1H3,(H,12,13) JLKIGFTWXXRPMT-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Benzenesulfonamides (CHEMONTID:0000031) Aminobenzenesulfonamides (CHEMONTID:0001925) NA (NA) +0399_00023 C8H15N5O 3.93 CCNC1=NC(=O)NC(=N1)NC(C)C InChI=1S/C8H15N5O/c1-4-9-6-11-7(10-5(2)3)13-8(14)12-6/h5H,4H2,1-3H3,(H3,9,10,11,12,13,14) NFMIMWNQWAWNDW-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Triazines (CHEMONTID:0000098) 1,3,5-triazines (CHEMONTID:0004105) NA (NA) NA (NA) +0399_00024 C16H19NO4 4.08 CN1[C@H]2CC[C@@H]1[C@H]([C@H](C2)OC(=O)C3=CC=CC=C3)C(=O)O InChI=1S/C16H19NO4/c1-17-11-7-8-12(17)14(15(18)19)13(9-11)21-16(20)10-5-3-2-4-6-10/h2-6,11-14H,7-9H2,1H3,(H,18,19)/t11-,12+,13-,14+/m0/s1 GVGYEFKIHJTNQZ-RFQIPJPRSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Benzoic acids and derivatives (CHEMONTID:0000176) Benzoic acid esters (CHEMONTID:0001350) NA (NA) +0399_00025 C15H17NO4 4.3 C1C[C@@H]2[C@H]([C@H](C[C@H]1[NH2+]2)OC(=O)C3=CC=CC=C3)C(=O)[O-] InChI=1S/C15H17NO4/c17-14(18)13-11-7-6-10(16-11)8-12(13)20-15(19)9-4-2-1-3-5-9/h1-5,10-13,16H,6-8H2,(H,17,18)/t10-,11+,12-,13+/m0/s1 CMYJDRSCSOXYHG-QNWHQSFQSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Benzoic acids and derivatives (CHEMONTID:0000176) Benzoic acid esters (CHEMONTID:0001350) NA (NA) +0399_00026 C5H12NO3PS2 4.63 CNC(=O)CSP(=S)(OC)OC InChI=1S/C5H12NO3PS2/c1-6-5(7)4-12-10(11,8-2)9-3/h4H2,1-3H3,(H,6,7) MCWXGJITAZMZEV-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Organic dithiophosphoric acids and derivatives (CHEMONTID:0003385) Dithiophosphate O-esters (CHEMONTID:0004164) NA (NA) NA (NA) +0399_00027 C17H21NO4 4.66 CN1[C@H]2CC[C@@H]1[C@H]([C@H](C2)OC(=O)C3=CC=CC=C3)C(=O)OC InChI=1S/C17H21NO4/c1-18-12-8-9-13(18)15(17(20)21-2)14(10-12)22-16(19)11-6-4-3-5-7-11/h3-7,12-15H,8-10H2,1-2H3/t12-,13+,14-,15+/m0/s1 ZPUCINDJVBIVPJ-LJISPDSOSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Benzoic acids and derivatives (CHEMONTID:0000176) Benzoic acid esters (CHEMONTID:0001350) NA (NA) +0399_00028 C10H7N3S 4.8 C1=CC=C2C(=C1)NC(=N2)C3=CSC=N3 InChI=1S/C10H7N3S/c1-2-4-8-7(3-1)12-10(13-8)9-5-14-6-11-9/h1-6H,(H,12,13) WJCNZQLZVWNLKY-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Benzimidazoles (CHEMONTID:0000294) NA (NA) NA (NA) NA (NA) +0399_00029 C7H6O3 4.8 C1=CC=C(C(=C1)C(=O)O)O InChI=1S/C7H6O3/c8-6-4-2-1-3-5(6)7(9)10/h1-4,8H,(H,9,10) YGSDEFSMJLZEOE-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Benzoic acids and derivatives (CHEMONTID:0000176) Hydroxybenzoic acid derivatives (CHEMONTID:0001248) Salicylic acid and derivatives (CHEMONTID:0000487) +0399_00030 C16H19NO4 5.14 COC(=O)[C@@H]1[C@H]2CC[C@H](N2)C[C@@H]1OC(=O)C3=CC=CC=C3 InChI=1S/C16H19NO4/c1-20-16(19)14-12-8-7-11(17-12)9-13(14)21-15(18)10-5-3-2-4-6-10/h2-6,11-14,17H,7-9H2,1H3/t11-,12+,13-,14+/m0/s1 AYDBLCSLKNTEJL-RFQIPJPRSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Benzoic acids and derivatives (CHEMONTID:0000176) Benzoic acid esters (CHEMONTID:0001350) NA (NA) +0399_00031 C9H17N5O 5.25 CCNC1=NC(=O)NC(=N1)NC(C)(C)C InChI=1S/C9H17N5O/c1-5-10-6-11-7(13-8(15)12-6)14-9(2,3)4/h5H2,1-4H3,(H3,10,11,12,13,14,15) OYTCZOJKXCTBHG-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Triazines (CHEMONTID:0000098) Aminotriazines (CHEMONTID:0001693) N-aliphatic s-triazines (CHEMONTID:0003080) NA (NA) +0399_00032 C13H11NO5 5.67 CCN1C=C(C(=O)C2=CC3=C(C=C21)OCO3)C(=O)O InChI=1S/C13H11NO5/c1-2-14-5-8(13(16)17)12(15)7-3-10-11(4-9(7)14)19-6-18-10/h3-5H,2,6H2,1H3,(H,16,17) KYGZCKSPAKDVKC-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Quinolines and derivatives (CHEMONTID:0001253) Quinoline carboxylic acids (CHEMONTID:0002552) NA (NA) NA (NA) +0399_00033 C18H23NO4 5.78 CCOC(=O)[C@@H]1[C@H]2CC[C@H](N2C)C[C@@H]1OC(=O)C3=CC=CC=C3 InChI=1S/C18H23NO4/c1-3-22-18(21)16-14-10-9-13(19(14)2)11-15(16)23-17(20)12-7-5-4-6-8-12/h4-8,13-16H,3,9-11H2,1-2H3/t13-,14+,15-,16+/m0/s1 NMPOSNRHZIWLLL-XUWVNRHRSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Benzoic acids and derivatives (CHEMONTID:0000176) Benzoic acid esters (CHEMONTID:0001350) NA (NA) +0399_00034 C22H26O8Si 5.92 COC(=O)C1=CC=C(C=C1)O InChI=1S/C8H8O3/c1-11-8(10)6-2-4-7(9)5-3-6/h2-5,9H,1H3 LXCFILQKKLGQFO-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Benzoic acids and derivatives (CHEMONTID:0000176) Benzoic acid esters (CHEMONTID:0001350) p-Hydroxybenzoic acid esters (CHEMONTID:0004701) +0399_00035 C17H14O7 5.93 COC1=C2C3=C(C(=O)OCC3)C(=O)OC2=C4[C@@H]5CCO[C@@H]5OC4=C1 InChI=1S/C17H14O7/c1-20-9-6-10-12(8-3-5-22-17(8)23-10)14-11(9)7-2-4-21-15(18)13(7)16(19)24-14/h6,8,17H,2-5H2,1H3/t8-,17+/m0/s1 WPCVRWVBBXIRMA-WNWIJWBNSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Coumarins and derivatives (CHEMONTID:0000145) Furanocoumarins (CHEMONTID:0000358) Angular furanocoumarins (CHEMONTID:0002568) Aflatoxins (CHEMONTID:0000149) +0399_00036 C17H12O7 6.04 COC1=C2C3=C(C(=O)CC3)C(=O)OC2=C4C(=C1)O[C@@H]5[C@]4(C=CO5)O InChI=1S/C17H12O7/c1-21-9-6-10-13(17(20)4-5-22-16(17)23-10)14-12(9)7-2-3-8(18)11(7)15(19)24-14/h4-6,16,20H,2-3H2,1H3/t16-,17-/m1/s1 MJBWDEQAUQTVKK-IAGOWNOFSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Coumarins and derivatives (CHEMONTID:0000145) Furanocoumarins (CHEMONTID:0000358) Angular furanocoumarins (CHEMONTID:0002568) Aflatoxins (CHEMONTID:0000149) +0399_00037 C38H72N2O12 6.2 CC[C@@H]1[C@@]([C@@H]([C@H](N(C[C@@H](C[C@@]([C@@H]([C@H]([C@@H]([C@H](C(=O)O1)C)O[C@H]2C[C@@]([C@H]([C@@H](O2)C)O)(C)OC)C)O[C@H]3[C@@H]([C@H](C[C@H](O3)C)N(C)C)O)(C)O)C)C)C)O)(C)O InChI=1S/C38H72N2O12/c1-15-27-38(10,46)31(42)24(6)40(13)19-20(2)17-36(8,45)33(52-35-29(41)26(39(11)12)16-21(3)48-35)22(4)30(23(5)34(44)50-27)51-28-18-37(9,47-14)32(43)25(7)49-28/h20-33,35,41-43,45-46H,15-19H2,1-14H3/t20-,21-,22+,23-,24-,25+,26+,27-,28+,29-,30+,31-,32+,33-,35+,36-,37-,38-/m1/s1 MQTOSJVFKKJCRP-BICOPXKESA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbohydrates and carbohydrate conjugates (CHEMONTID:0000011) Aminosaccharides (CHEMONTID:0003305) Aminoglycosides (CHEMONTID:0000282) +0399_00038 C8H15N5O 6.25 CC(C)(C)NC1=NC(=NC(=N1)N)OC InChI=1S/C8H15N5O/c1-8(2,3)13-6-10-5(9)11-7(12-6)14-4/h1-4H3,(H3,9,10,11,12,13) HSYISQLUXXBNFW-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Triazines (CHEMONTID:0000098) Aminotriazines (CHEMONTID:0001693) 1,3,5-triazine-2,4-diamines (CHEMONTID:0004734) NA (NA) +0399_00039 C17H27NO2 6.34 CN(C)CC(C1=CC=C(C=C1)OC)C2(CCCCC2)O InChI=1S/C17H27NO2/c1-18(2)13-16(17(19)11-5-4-6-12-17)14-7-9-15(20-3)10-8-14/h7-10,16,19H,4-6,11-13H2,1-3H3 PNVNVHUZROJLTJ-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Phenol ethers (CHEMONTID:0002341) Anisoles (CHEMONTID:0000138) NA (NA) NA (NA) +0399_00040 C17H12O7 6.35 COC1=C2C3=C(C(=O)OCC3)C(=O)OC2=C4C5C=COC5OC4=C1 InChI=1S/C17H12O7/c1-20-9-6-10-12(8-3-5-22-17(8)23-10)14-11(9)7-2-4-21-15(18)13(7)16(19)24-14/h3,5-6,8,17H,2,4H2,1H3 XWIYFDMXXLINPU-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Coumarins and derivatives (CHEMONTID:0000145) Furanocoumarins (CHEMONTID:0000358) Angular furanocoumarins (CHEMONTID:0002568) Aflatoxins (CHEMONTID:0000149) +0399_00041 C14H12O6S 6.4 COC1=C(C=C(C(=C1)O)C(=O)C2=CC=CC=C2)S(=O)(=O)O InChI=1S/C14H12O6S/c1-20-12-8-11(15)10(7-13(12)21(17,18)19)14(16)9-5-3-2-4-6-9/h2-8,15H,1H3,(H,17,18,19) CXVGEDCSTKKODG-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Benzophenones (CHEMONTID:0000120) NA (NA) NA (NA) +0399_00042 C13H10O5 6.4 C1=CC(=C(C=C1O)O)C(=O)C2=C(C=C(C=C2)O)O InChI=1S/C13H10O5/c14-7-1-3-9(11(16)5-7)13(18)10-4-2-8(15)6-12(10)17/h1-6,14-17H WXNRYSGJLQFHBR-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Benzophenones (CHEMONTID:0000120) NA (NA) NA (NA) +0399_00043 C10H12N2O3S 6.66 CC(C)N1C(=O)C2=CC=CC=C2NS1(=O)=O InChI=1S/C10H12N2O3S/c1-7(2)12-10(13)8-5-3-4-6-9(8)11-16(12,14)15/h3-7,11H,1-2H3 ZOMSMJKLGFBRBS-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) NA (NA) NA (NA) NA (NA) NA (NA) +0399_00044 C17H14O6 6.76 COC1=C2C3=C(C(=O)CC3)C(=O)OC2=C4[C@@H]5CCO[C@@H]5OC4=C1 InChI=1S/C17H14O6/c1-20-10-6-11-14(8-4-5-21-17(8)22-11)15-13(10)7-2-3-9(18)12(7)16(19)23-15/h6,8,17H,2-5H2,1H3/t8-,17+/m0/s1 WWSYXEZEXMQWHT-WNWIJWBNSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Coumarins and derivatives (CHEMONTID:0000145) Furanocoumarins (CHEMONTID:0000358) Angular furanocoumarins (CHEMONTID:0002568) Aflatoxins (CHEMONTID:0000149) +0399_00045 C18H24O3 6.96 C[C@]12CC[C@H]3[C@H]([C@@H]1C[C@H]([C@@H]2O)O)CCC4=C3C=CC(=C4)O InChI=1S/C18H24O3/c1-18-7-6-13-12-5-3-11(19)8-10(12)2-4-14(13)15(18)9-16(20)17(18)21/h3,5,8,13-17,19-21H,2,4,6-7,9H2,1H3/t13-,14-,15+,16-,17+,18+/m1/s1 PROQIPRRNZUXQM-ZXXIGWHRSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Steroids and steroid derivatives (CHEMONTID:0000258) Estrane steroids (CHEMONTID:0001466) Estrogens and derivatives (CHEMONTID:0003570) NA (NA) +0399_00046 C16H18N2O4S 7.08 CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)NC(=O)CC3=CC=CC=C3)C(=O)O)C InChI=1S/C16H18N2O4S/c1-16(2)12(15(21)22)18-13(20)11(14(18)23-16)17-10(19)8-9-6-4-3-5-7-9/h3-7,11-12,14H,8H2,1-2H3,(H,17,19)(H,21,22)/t11-,12+,14-/m1/s1 JGSARLDLIJGVTE-MBNYWOFBSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Peptides (CHEMONTID:0000348) Dipeptides (CHEMONTID:0004830) +0399_00047 C12H12N2O3 7.1 CCN1C=C(C(=O)C2=C1N=C(C=C2)C)C(=O)O InChI=1S/C12H12N2O3/c1-3-14-6-9(12(16)17)10(15)8-5-4-7(2)13-11(8)14/h4-6H,3H2,1-2H3,(H,16,17) MHWLWQUZZRMNGJ-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Diazanaphthalenes (CHEMONTID:0004788) Naphthyridines (CHEMONTID:0001857) Naphthyridine carboxylic acids and derivatives (CHEMONTID:0001858) NA (NA) +0399_00048 C17H12O6 7.15 COC1=C2C3=C(C(=O)CC3)C(=O)OC2=C4[C@@H]5C=CO[C@@H]5OC4=C1 InChI=1S/C17H12O6/c1-20-10-6-11-14(8-4-5-21-17(8)22-11)15-13(10)7-2-3-9(18)12(7)16(19)23-15/h4-6,8,17H,2-3H2,1H3/t8-,17+/m0/s1 OQIQSTLJSLGHID-WNWIJWBNSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Coumarins and derivatives (CHEMONTID:0000145) Furanocoumarins (CHEMONTID:0000358) Angular furanocoumarins (CHEMONTID:0002568) Aflatoxins (CHEMONTID:0000149) +0399_00049 C20H28N2O5 7.47 CCOC(=O)[C@H](CCC1=CC=CC=C1)N[C@@H](C)C(=O)N2CCC[C@H]2C(=O)O InChI=1S/C20H28N2O5/c1-3-27-20(26)16(12-11-15-8-5-4-6-9-15)21-14(2)18(23)22-13-7-10-17(22)19(24)25/h4-6,8-9,14,16-17,21H,3,7,10-13H2,1-2H3,(H,24,25)/t14-,16-,17-/m0/s1 GBXSMTUPTTWBMN-XIRDDKMYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Peptides (CHEMONTID:0000348) Dipeptides (CHEMONTID:0004830) +0399_00050 C12H15NO3 7.48 CC1(CC2=C(O1)C(=CC=C2)OC(=O)NC)C InChI=1S/C12H15NO3/c1-12(2)7-8-5-4-6-9(10(8)16-12)15-11(14)13-3/h4-6H,7H2,1-3H3,(H,13,14) DUEPRVBVGDRKAG-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Coumarans (CHEMONTID:0004189) NA (NA) NA (NA) NA (NA) +0399_00051 C9H10O3 7.54 CCOC(=O)C1=CC=C(C=C1)O InChI=1S/C9H10O3/c1-2-12-9(11)7-3-5-8(10)6-4-7/h3-6,10H,2H2,1H3 NUVBSKCKDOMJSU-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Benzoic acids and derivatives (CHEMONTID:0000176) Benzoic acid esters (CHEMONTID:0001350) p-Hydroxybenzoic acid esters (CHEMONTID:0004701) +0399_00052 C17H19N3O3S 7.55 CC1=CN=C(C(=C1OC)C)CS(=O)C2=NC3=C(N2)C=C(C=C3)OC InChI=1S/C17H19N3O3S/c1-10-8-18-15(11(2)16(10)23-4)9-24(21)17-19-13-6-5-12(22-3)7-14(13)20-17/h5-8H,9H2,1-4H3,(H,19,20) SUBDBMMJDZJVOS-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Benzimidazoles (CHEMONTID:0000294) Sulfinylbenzimidazoles (CHEMONTID:0001891) NA (NA) NA (NA) +0399_00053 C11H18N4O2 7.79 CC1=C(N=C(N=C1OC(=O)N(C)C)N(C)C)C InChI=1S/C11H18N4O2/c1-7-8(2)12-10(14(3)4)13-9(7)17-11(16)15(5)6/h1-6H3 YFGYUFNIOHWBOB-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic nitrogen compounds (CHEMONTID:0004707) Organonitrogen compounds (CHEMONTID:0000278) Amines (CHEMONTID:0002449) Tertiary amines (CHEMONTID:0002452) Tertiary alkylarylamines (CHEMONTID:0002454) +0399_00054 C12H11NO2 7.81 CNC(=O)OC1=CC=CC2=CC=CC=C21 InChI=1S/C12H11NO2/c1-13-12(14)15-11-8-4-6-9-5-2-3-7-10(9)11/h2-8H,1H3,(H,13,14) CVXBEEMKQHEXEN-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Naphthalenes (CHEMONTID:0000023) NA (NA) NA (NA) NA (NA) +0399_00055 C15H12N2O 8.1 C1=CC=C2C(=C1)C=CC3=CC=CC=C3N2C(=O)N InChI=1S/C15H12N2O/c16-15(18)17-13-7-3-1-5-11(13)9-10-12-6-2-4-8-14(12)17/h1-10H,(H2,16,18) FFGPTBGBLSHEPO-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Benzazepines (CHEMONTID:0000293) Dibenzazepines (CHEMONTID:0000320) NA (NA) NA (NA) +0399_00056 C19H19N3O5S 8.19 CC1=C(C(=NO1)C2=CC=CC=C2)C(=O)N[C@H]3[C@@H]4N(C3=O)[C@H](C(S4)(C)C)C(=O)O InChI=1S/C19H19N3O5S/c1-9-11(12(21-27-9)10-7-5-4-6-8-10)15(23)20-13-16(24)22-14(18(25)26)19(2,3)28-17(13)22/h4-8,13-14,17H,1-3H3,(H,20,23)(H,25,26)/t13-,14+,17-/m1/s1 UWYHMGVUTGAWSP-JKIFEVAISA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Peptides (CHEMONTID:0000348) Dipeptides (CHEMONTID:0004830) +0399_00057 C37H67NO13 8.5 CC[C@@H]1[C@@]([C@@H]([C@H](C(=O)[C@@H](C[C@@]([C@@H]([C@H]([C@@H]([C@H](C(=O)O1)C)O[C@H]2C[C@@]([C@H]([C@@H](O2)C)O)(C)OC)C)O[C@H]3[C@@H]([C@H](C[C@H](O3)C)N(C)C)O)(C)O)C)C)O)(C)O InChI=1S/C37H67NO13/c1-14-25-37(10,45)30(41)20(4)27(39)18(2)16-35(8,44)32(51-34-28(40)24(38(11)12)15-19(3)47-34)21(5)29(22(6)33(43)49-25)50-26-17-36(9,46-13)31(42)23(7)48-26/h18-26,28-32,34,40-42,44-45H,14-17H2,1-13H3/t18-,19-,20+,21+,22-,23+,24+,25-,26+,28-,29+,30-,31+,32-,34+,35-,36-,37-/m1/s1 ULGZDMOVFRHVEP-RWJQBGPGSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbohydrates and carbohydrate conjugates (CHEMONTID:0000011) Aminosaccharides (CHEMONTID:0003305) Aminoglycosides (CHEMONTID:0000282) +0399_00058 C12H18N2O 8.83 CC(C)C1=CC=C(C=C1)NC(=O)N(C)C InChI=1S/C12H18N2O/c1-9(2)10-5-7-11(8-6-10)13-12(15)14(3)4/h5-9H,1-4H3,(H,13,15) PUIYMUZLKQOUOZ-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) N-phenylureas (CHEMONTID:0001935) NA (NA) NA (NA) +0399_00059 C46H77NO17 8.84 CC[C@@H]1[C@H](/C=C(/C=C/C(=O)[C@@H](C[C@@H]([C@@H]([C@H]([C@@H](CC(=O)O1)O)C)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C)O[C@H]3C[C@@]([C@H]([C@@H](O3)C)O)(C)O)N(C)C)O)CC=O)C)\C)CO[C@H]4[C@@H]([C@@H]([C@@H]([C@H](O4)C)O)OC)OC InChI=1S/C46H77NO17/c1-13-33-30(22-58-45-42(57-12)41(56-11)37(52)26(5)60-45)18-23(2)14-15-31(49)24(3)19-29(16-17-48)39(25(4)32(50)20-34(51)62-33)64-44-38(53)36(47(9)10)40(27(6)61-44)63-35-21-46(8,55)43(54)28(7)59-35/h14-15,17-18,24-30,32-33,35-45,50,52-55H,13,16,19-22H2,1-12H3/b15-14+,23-18+/t24-,25+,26-,27-,28+,29+,30-,32-,33-,35+,36-,37-,38-,39-,40-,41-,42-,43+,44+,45-,46-/m1/s1 WBPYTXDJUQJLPQ-VMXQISHHSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbohydrates and carbohydrate conjugates (CHEMONTID:0000011) Aminosaccharides (CHEMONTID:0003305) Aminoglycosides (CHEMONTID:0000282) +0399_00060 C10H12O3 8.97 CCCOC(=O)C1=CC=C(C=C1)O InChI=1S/C10H12O3/c1-2-7-13-10(12)8-3-5-9(11)6-4-8/h3-6,11H,2,7H2,1H3 QELSKZZBTMNZEB-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Benzoic acids and derivatives (CHEMONTID:0000176) Benzoic acid esters (CHEMONTID:0001350) p-Hydroxybenzoic acid esters (CHEMONTID:0004701) +0399_00061 C6H11N2O4PS3 9.06 COC1=NN(C(=O)S1)CSP(=S)(OC)OC InChI=1S/C6H11N2O4PS3/c1-10-5-7-8(6(9)16-5)4-15-13(14,11-2)12-3/h4H2,1-3H3 MEBQXILRKZHVCX-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Azoles (CHEMONTID:0000436) Thiadiazoles (CHEMONTID:0000093) 1,3,4-thiadiazol-3-yl-organothiophosphates (CHEMONTID:0004770) NA (NA) +0399_00062 C10H19N5O 9.07 CCNC1=NC(=NC(=N1)OC)NC(C)(C)C InChI=1S/C10H19N5O/c1-6-11-7-12-8(15-10(2,3)4)14-9(13-7)16-5/h6H2,1-5H3,(H2,11,12,13,14,15) BCQMBFHBDZVHKU-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Triazines (CHEMONTID:0000098) Aminotriazines (CHEMONTID:0001693) 1,3,5-triazine-2,4-diamines (CHEMONTID:0004734) NA (NA) +0399_00063 C22H32O8 9.07 CC1=C[C@@H]2[C@](C[C@@H]1OC(=O)CC(C)C)([C@]3([C@@H]([C@H]([C@H]([C@@]34CO4)O2)O)O)C)COC(=O)C InChI=1S/C22H32O8/c1-11(2)6-16(24)29-14-8-21(9-27-13(4)23)15(7-12(14)3)30-19-17(25)18(26)20(21,5)22(19)10-28-22/h7,11,14-15,17-19,25-26H,6,8-10H2,1-5H3/t14-,15+,17+,18+,19+,20+,21+,22-/m0/s1 PNKLMTPXERFKEN-MLXHEQMXSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Prenol lipids (CHEMONTID:0000259) Sesquiterpenoids (CHEMONTID:0001550) Trichothecenes (CHEMONTID:0001789) NA (NA) +0399_00064 C15H21NO4 9.09 CC1=C(C(=CC=C1)C)N(C(C)C(=O)OC)C(=O)COC InChI=1S/C15H21NO4/c1-10-7-6-8-11(2)14(10)16(13(17)9-19-4)12(3)15(18)20-5/h6-8,12H,9H2,1-5H3 ZQEIXNIJLIKNTD-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0399_00065 C23H36O7 9.27 CC[C@H](C)C(=O)O[C@H]1C[C@@H](C=C2[C@H]1[C@H]([C@H](C=C2)C)CC[C@H](C[C@H](CC(=O)O)O)O)O InChI=1S/C23H36O7/c1-4-13(2)23(29)30-20-11-17(25)9-15-6-5-14(3)19(22(15)20)8-7-16(24)10-18(26)12-21(27)28/h5-6,9,13-14,16-20,22,24-26H,4,7-8,10-12H2,1-3H3,(H,27,28)/t13-,14-,16+,17+,18+,19-,20-,22-/m0/s1 TUZYXOIXSAXUGO-PZAWKZKUSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Hydroxy acids and derivatives (CHEMONTID:0000472) Medium-chain hydroxy acids and derivatives (CHEMONTID:0000299) NA (NA) NA (NA) +0399_00066 C34H59NO15 9.48 CCCC[C@@H](C)[C@H]([C@H](C[C@@H](C)C[C@@H](CCCC[C@H](C[C@@H]([C@H](C)N)O)O)O)OC(=O)C[C@@H](CC(=O)O)C(=O)O)OC(=O)C[C@@H](CC(=O)O)C(=O)O InChI=1S/C34H59NO15/c1-5-6-9-20(3)32(50-31(44)17-23(34(47)48)15-29(41)42)27(49-30(43)16-22(33(45)46)14-28(39)40)13-19(2)12-24(36)10-7-8-11-25(37)18-26(38)21(4)35/h19-27,32,36-38H,5-18,35H2,1-4H3,(H,39,40)(H,41,42)(H,45,46)(H,47,48)/t19-,20+,21-,22+,23+,24+,25+,26-,27-,32+/m0/s1 UVBUBMSSQKOIBE-DSLOAKGESA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Fumonisins (CHEMONTID:0001792) NA (NA) NA (NA) +0399_00067 C16H14O3 9.5 CC(C1=CC(=CC=C1)C(=O)C2=CC=CC=C2)C(=O)O InChI=1S/C16H14O3/c1-11(16(18)19)13-8-5-9-14(10-13)15(17)12-6-3-2-4-7-12/h2-11H,1H3,(H,18,19) DKYWVDODHFEZIM-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Benzophenones (CHEMONTID:0000120) NA (NA) NA (NA) +0399_00068 C14H14O3 9.74 C[C@@H](C1=CC2=C(C=C1)C=C(C=C2)OC)C(=O)O InChI=1S/C14H14O3/c1-9(14(15)16)10-3-4-12-8-13(17-2)6-5-11(12)7-10/h3-9H,1-2H3,(H,15,16)/t9-/m0/s1 CMWTZPSULFXXJA-VIFPVBQESA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Naphthalenes (CHEMONTID:0000023) NA (NA) NA (NA) NA (NA) +0399_00069 C38H69NO13 9.78 CC[C@@H]1[C@@]([C@@H]([C@H](C(=O)[C@@H](C[C@@]([C@@H]([C@H]([C@@H]([C@H](C(=O)O1)C)O[C@H]2C[C@@]([C@H]([C@@H](O2)C)O)(C)OC)C)O[C@H]3[C@@H]([C@H](C[C@H](O3)C)N(C)C)O)(C)OC)C)C)O)(C)O InChI=1S/C38H69NO13/c1-15-26-38(10,45)31(42)21(4)28(40)19(2)17-37(9,47-14)33(52-35-29(41)25(39(11)12)16-20(3)48-35)22(5)30(23(6)34(44)50-26)51-27-18-36(8,46-13)32(43)24(7)49-27/h19-27,29-33,35,41-43,45H,15-18H2,1-14H3/t19-,20-,21+,22+,23-,24+,25+,26-,27+,29-,30+,31-,32+,33-,35+,36-,37-,38-/m1/s1 AGOYDEPGAOXOCK-KCBOHYOISA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbohydrates and carbohydrate conjugates (CHEMONTID:0000011) Aminosaccharides (CHEMONTID:0003305) Aminoglycosides (CHEMONTID:0000282) +0399_00070 C11H15NO2S 9.95 CC1=CC(=CC(=C1SC)C)OC(=O)NC InChI=1S/C11H15NO2S/c1-7-5-9(14-11(13)12-3)6-8(2)10(7)15-4/h5-6H,1-4H3,(H,12,13) YFBPRJGDJKVWAH-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Phenoxy compounds (CHEMONTID:0004742) NA (NA) NA (NA) +0399_00071 C41H76N2O15 9.99 CC[C@@H]1[C@@]([C@@H]([C@H](/C(=N\OCOCCOC)/[C@@H](C[C@@]([C@@H]([C@H]([C@@H]([C@H](C(=O)O1)C)O[C@H]2C[C@@]([C@H]([C@@H](O2)C)O)(C)OC)C)O[C@H]3[C@@H]([C@H](C[C@H](O3)C)N(C)C)O)(C)O)C)C)O)(C)O InChI=1S/C41H76N2O15/c1-15-29-41(10,49)34(45)24(4)31(42-53-21-52-17-16-50-13)22(2)19-39(8,48)36(58-38-32(44)28(43(11)12)18-23(3)54-38)25(5)33(26(6)37(47)56-29)57-30-20-40(9,51-14)35(46)27(7)55-30/h22-30,32-36,38,44-46,48-49H,15-21H2,1-14H3/b42-31-/t22-,23-,24+,25+,26-,27+,28+,29-,30+,32-,33+,34-,35+,36-,38+,39-,40-,41-/m1/s1 RXZBMPWDPOLZGW-HEWSMUCTSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbohydrates and carbohydrate conjugates (CHEMONTID:0000011) Aminosaccharides (CHEMONTID:0003305) Aminoglycosides (CHEMONTID:0000282) +0399_00072 C18H22O2 9.99 C[C@]12CC[C@H]3[C@H]([C@@H]1CCC2=O)CCC4=C3C=CC(=C4)O InChI=1S/C18H22O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-16,19H,2,4,6-9H2,1H3/t14-,15-,16+,18+/m1/s1 DNXHEGUUPJUMQT-CBZIJGRNSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Steroids and steroid derivatives (CHEMONTID:0000258) Estrane steroids (CHEMONTID:0001466) Estrogens and derivatives (CHEMONTID:0003570) NA (NA) +0399_00073 C24H34O9 10.01 CC1=C[C@@H]2[C@](C[C@@H]1OC(=O)CC(C)C)([C@]3([C@@H]([C@H]([C@H]([C@@]34CO4)O2)O)OC(=O)C)C)COC(=O)C InChI=1S/C24H34O9/c1-12(2)7-18(27)32-16-9-23(10-29-14(4)25)17(8-13(16)3)33-21-19(28)20(31-15(5)26)22(23,6)24(21)11-30-24/h8,12,16-17,19-21,28H,7,9-11H2,1-6H3/t16-,17+,19+,20+,21+,22+,23+,24-/m0/s1 BXFOFFBJRFZBQZ-QYWOHJEZSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Prenol lipids (CHEMONTID:0000259) Sesquiterpenoids (CHEMONTID:0001550) Trichothecenes (CHEMONTID:0001789) NA (NA) +0399_00074 C22H17N3O5 10.02 CO/C=C(\C1=CC=CC=C1OC2=NC=NC(=C2)OC3=CC=CC=C3C#N)/C(=O)OC InChI=1S/C22H17N3O5/c1-27-13-17(22(26)28-2)16-8-4-6-10-19(16)30-21-11-20(24-14-25-21)29-18-9-5-3-7-15(18)12-23/h3-11,13-14H,1-2H3/b17-13+ WFDXOXNFNRHQEC-GHRIWEEISA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Phenyl-beta-methoxyacrylates (CHEMONTID:0004203) NA (NA) NA (NA) +0399_00075 C20H24O2 10.08 CC12CC[C@H]3[C@H]([C@@H]1CC[C@@]2(C#C)O)CCC4=C3C=CC(=C4)O InChI=1S/C20H24O2/c1-3-20(22)11-9-18-17-6-4-13-12-14(21)5-7-15(13)16(17)8-10-19(18,20)2/h1,5,7,12,16-18,21-22H,4,6,8-11H2,2H3/t16-,17-,18+,19?,20-/m1/s1 BFPYWIDHMRZLRN-LXKKFAQKSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Steroids and steroid derivatives (CHEMONTID:0000258) Estrane steroids (CHEMONTID:0001466) Estrogens and derivatives (CHEMONTID:0003570) NA (NA) +0399_00076 C11H14O3 10.27 CCCCOC(=O)C1=CC=C(C=C1)O InChI=1S/C11H14O3/c1-2-3-8-14-11(13)9-4-6-10(12)7-5-9/h4-7,12H,2-3,8H2,1H3 QFOHBWFCKVYLES-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Benzoic acids and derivatives (CHEMONTID:0000176) Benzoic acid esters (CHEMONTID:0001350) p-Hydroxybenzoic acid esters (CHEMONTID:0004701) +0399_00077 C18H20O2 10.29 CC/C(=C(/CC)\C1=CC=C(C=C1)O)/C2=CC=C(C=C2)O InChI=1S/C18H20O2/c1-3-17(13-5-9-15(19)10-6-13)18(4-2)14-7-11-16(20)12-8-14/h5-12,19-20H,3-4H2,1-2H3/b18-17+ RGLYKWWBQGJZGM-ISLYRVAYSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Stilbenes (CHEMONTID:0000253) NA (NA) NA (NA) NA (NA) +0399_00078 C25H28N6O 10.3 CCCCC1=NC2(CCCC2)C(=O)N1CC3=CC=C(C=C3)C4=CC=CC=C4C5=NNN=N5 InChI=1S/C25H28N6O/c1-2-3-10-22-26-25(15-6-7-16-25)24(32)31(22)17-18-11-13-19(14-12-18)20-8-4-5-9-21(20)23-27-29-30-28-23/h4-5,8-9,11-14H,2-3,6-7,10,15-17H2,1H3,(H,27,28,29,30) YOSHYTLCDANDAN-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Biphenyls and derivatives (CHEMONTID:0000041) NA (NA) NA (NA) +0399_00079 C18H22O5 10.34 C[C@H]1CCCC(=O)CCC/C=C/C2=C(C(=CC(=C2)O)O)C(=O)O1 InChI=1S/C18H22O5/c1-12-6-5-9-14(19)8-4-2-3-7-13-10-15(20)11-16(21)17(13)18(22)23-12/h3,7,10-12,20-21H,2,4-6,8-9H2,1H3/b7-3+/t12-/m0/s1 MBMQEIFVQACCCH-QBODLPLBSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Macrolides and analogues (CHEMONTID:0000147) Zearalenones (CHEMONTID:0001788) NA (NA) NA (NA) +0399_00080 C18H24O5S 10.4 C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O)CCC4=C3C=CC(=C4)OS(=O)(=O)O InChI=1S/C18H24O5S/c1-18-9-8-14-13-5-3-12(23-24(20,21)22)10-11(13)2-4-15(14)16(18)6-7-17(18)19/h3,5,10,14-17,19H,2,4,6-9H2,1H3,(H,20,21,22)/t14-,15-,16+,17+,18+/m1/s1 QZIGLSSUDXBTLJ-ZBRFXRBCSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Steroids and steroid derivatives (CHEMONTID:0000258) Sulfated steroids (CHEMONTID:0001692) NA (NA) NA (NA) +0399_00081 C9H17NOS 10.42 CCSC(=O)N1CCCCCC1 InChI=1S/C9H17NOS/c1-2-12-9(11)10-7-5-3-4-6-8-10/h2-8H2,1H3 DEDOPGXGGQYYMW-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Azepanes (CHEMONTID:0000307) NA (NA) NA (NA) NA (NA) +0399_00082 C24H29N5O3 10.56 CCCCC(=O)N(CC1=CC=C(C=C1)C2=CC=CC=C2C3=NNN=N3)[C@@H](C(C)C)C(=O)O InChI=1S/C24H29N5O3/c1-4-5-10-21(30)29(22(16(2)3)24(31)32)15-17-11-13-18(14-12-17)19-8-6-7-9-20(19)23-25-27-28-26-23/h6-9,11-14,16,22H,4-5,10,15H2,1-3H3,(H,31,32)(H,25,26,27,28)/t22-/m0/s1 ACWBQPMHZXGDFX-QFIPXVFZSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0399_00083 C10H19N5S 10.62 CCNC1=NC(=NC(=N1)SC)NC(C)(C)C InChI=1S/C10H19N5S/c1-6-11-7-12-8(15-10(2,3)4)14-9(13-7)16-5/h6H2,1-5H3,(H2,11,12,13,14,15) IROINLKCQGIITA-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Triazines (CHEMONTID:0000098) 1,3,5-triazines (CHEMONTID:0004105) Methylthio-s-triazines (CHEMONTID:0004735) NA (NA) +0399_00084 C18H22O5S 10.62 C[C@]12CC[C@H]3[C@H]([C@@H]1CCC2=O)CCC4=C3C=CC(=C4)OS(=O)(=O)O InChI=1S/C18H22O5S/c1-18-9-8-14-13-5-3-12(23-24(20,21)22)10-11(13)2-4-15(14)16(18)6-7-17(18)19/h3,5,10,14-16H,2,4,6-9H2,1H3,(H,20,21,22)/t14-,15-,16+,18+/m1/s1 JKKFKPJIXZFSSB-CBZIJGRNSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Steroids and steroid derivatives (CHEMONTID:0000258) Sulfated steroids (CHEMONTID:0001692) NA (NA) NA (NA) +0399_00085 C14H17N2O4PS 10.65 CCOP(=S)(OCC)OC1=NN(C(=O)C=C1)C2=CC=CC=C2 InChI=1S/C14H17N2O4PS/c1-3-18-21(22,19-4-2)20-13-10-11-14(17)16(15-13)12-8-6-5-7-9-12/h5-11H,3-4H2,1-2H3 CXJSOEPQXUCJSA-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Organic thiophosphoric acids and derivatives (CHEMONTID:0001303) Thiophosphoric acid esters (CHEMONTID:0001572) Aryl thiophosphates (CHEMONTID:0004623) NA (NA) +0399_00086 C10H19O6PS2 11.01 CCOC(=O)CC(C(=O)OCC)SP(=S)(OC)OC InChI=1S/C10H19O6PS2/c1-5-15-9(11)7-8(10(12)16-6-2)19-17(18,13-3)14-4/h8H,5-7H2,1-4H3 JXSJBGJIGXNWCI-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Fatty Acyls (CHEMONTID:0003909) Fatty acid esters (CHEMONTID:0000324) NA (NA) NA (NA) +0399_00087 C34H59NO14 11.01 CCCC[C@@H](C)[C@H]([C@H](C[C@@H](C)CCCCCC[C@H](C[C@@H]([C@H](C)N)O)O)OC(=O)C[C@@H](CC(=O)O)C(=O)O)OC(=O)C[C@@H](CC(=O)O)C(=O)O InChI=1S/C34H59NO14/c1-5-6-12-21(3)32(49-31(43)18-24(34(46)47)16-29(40)41)27(48-30(42)17-23(33(44)45)15-28(38)39)14-20(2)11-9-7-8-10-13-25(36)19-26(37)22(4)35/h20-27,32,36-37H,5-19,35H2,1-4H3,(H,38,39)(H,40,41)(H,44,45)(H,46,47)/t20-,21+,22-,23+,24+,25+,26-,27-,32+/m0/s1 UXDPXZQHTDAXOZ-STOIETHLSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Fumonisins (CHEMONTID:0001792) NA (NA) NA (NA) +0399_00088 C14H12O3 11.1 COC1=CC(=C(C=C1)C(=O)C2=CC=CC=C2)O InChI=1S/C14H12O3/c1-17-11-7-8-12(13(15)9-11)14(16)10-5-3-2-4-6-10/h2-9,15H,1H3 DXGLGDHPHMLXJC-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Benzophenones (CHEMONTID:0000120) NA (NA) NA (NA) +0399_00089 C14H15N3 11.4 CC1=CC(=NC(=N1)NC2=CC=CC=C2)C3CC3 InChI=1S/C14H15N3/c1-10-9-13(11-7-8-11)17-14(15-10)16-12-5-3-2-4-6-12/h2-6,9,11H,7-8H2,1H3,(H,15,16,17) HAORKNGNJCEJBX-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Aniline and substituted anilines (CHEMONTID:0000284) NA (NA) NA (NA) +0399_00090 C10H12N3O3PS2 11.46 COP(=S)(OC)SCN1C(=O)C2=CC=CC=C2N=N1 InChI=1S/C10H12N3O3PS2/c1-15-17(18,16-2)19-7-13-10(14)8-5-3-4-6-9(8)11-12-13/h3-6H,7H2,1-2H3 CJJOSEISRRTUQB-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Benzo-1,2,3-triazines (CHEMONTID:0004659) Benzotriazine organothiophosphates (CHEMONTID:0004660) NA (NA) NA (NA) +0399_00091 C24H32O4 11.5 CC1=C[C@@H]2[C@H](CC[C@]3([C@H]2CC[C@@]3(C(=O)C)OC(=O)C)C)[C@@]4(C1=CC(=O)CC4)C InChI=1S/C24H32O4/c1-14-12-18-19(22(4)9-6-17(27)13-21(14)22)7-10-23(5)20(18)8-11-24(23,15(2)25)28-16(3)26/h12-13,18-20H,6-11H2,1-5H3/t18-,19+,20+,22-,23+,24+/m1/s1 RQZAXGRLVPAYTJ-GQFGMJRRSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Steroids and steroid derivatives (CHEMONTID:0000258) Pregnane steroids (CHEMONTID:0003569) Gluco/mineralocorticoids, progestogins and derivatives (CHEMONTID:0001468) NA (NA) +0399_00092 C24H34O4 11.68 C[C@H]1C[C@@H]2[C@H](CC[C@]3([C@H]2CC[C@@]3(C(=O)C)OC(=O)C)C)[C@@]4(C1=CC(=O)CC4)C InChI=1S/C24H34O4/c1-14-12-18-19(22(4)9-6-17(27)13-21(14)22)7-10-23(5)20(18)8-11-24(23,15(2)25)28-16(3)26/h13-14,18-20H,6-12H2,1-5H3/t14-,18+,19-,20-,22+,23-,24-/m0/s1 PSGAAPLEWMOORI-PEINSRQWSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Steroids and steroid derivatives (CHEMONTID:0000258) Pregnane steroids (CHEMONTID:0003569) Gluco/mineralocorticoids, progestogins and derivatives (CHEMONTID:0001468) NA (NA) +0399_00093 C25H32O4 11.77 CC1=C[C@@H]2[C@H](CC[C@]3([C@H]2CC(=C)[C@@]3(C(=O)C)OC(=O)C)C)[C@@]4(C1=CC(=O)CC4)C InChI=1S/C25H32O4/c1-14-11-19-20(23(5)9-7-18(28)13-21(14)23)8-10-24(6)22(19)12-15(2)25(24,16(3)26)29-17(4)27/h11,13,19-20,22H,2,7-10,12H2,1,3-6H3/t19-,20+,22+,23-,24+,25+/m1/s1 UDKABVSQKJNZBH-DWNQPYOZSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Steroids and steroid derivatives (CHEMONTID:0000258) Pregnane steroids (CHEMONTID:0003569) Gluco/mineralocorticoids, progestogins and derivatives (CHEMONTID:0001468) NA (NA) +0399_00094 C13H18O2 11.8 CC(C)CC1=CC=C(C=C1)C(C)C(=O)O InChI=1S/C13H18O2/c1-9(2)8-11-4-6-12(7-5-11)10(3)13(14)15/h4-7,9-10H,8H2,1-3H3,(H,14,15) HEFNNWSXXWATRW-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Phenylpropanoic acids (CHEMONTID:0002551) NA (NA) NA (NA) NA (NA) +0399_00095 C12H21N2O3PS 11.91 CCOP(=S)(OCC)OC1=NC(=NC(=C1)C)C(C)C InChI=1S/C12H21N2O3PS/c1-6-15-18(19,16-7-2)17-11-8-10(5)13-12(14-11)9(3)4/h8-9H,6-7H2,1-5H3 FHIVAFMUCKRCQO-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Organic thiophosphoric acids and derivatives (CHEMONTID:0001303) Thiophosphoric acid esters (CHEMONTID:0001572) Aryl thiophosphates (CHEMONTID:0004623) Pyrimidinyl phosphorothioates (CHEMONTID:0004771) +0399_00096 C11H20N3O3PS 12.03 CCN(CC)C1=NC(=CC(=N1)OP(=S)(OC)OC)C InChI=1S/C11H20N3O3PS/c1-6-14(7-2)11-12-9(3)8-10(13-11)17-18(19,15-4)16-5/h8H,6-7H2,1-5H3 QHOQHJPRIBSPCY-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Organic thiophosphoric acids and derivatives (CHEMONTID:0001303) Thiophosphoric acid esters (CHEMONTID:0001572) Aryl thiophosphates (CHEMONTID:0004623) Pyrimidinyl phosphorothioates (CHEMONTID:0004771) +0399_00097 C15H22O3 12.75 CC1=CC(=C(C=C1)C)OCCCC(C)(C)C(=O)O InChI=1S/C15H22O3/c1-11-6-7-12(2)13(10-11)18-9-5-8-15(3,4)14(16)17/h6-7,10H,5,8-9H2,1-4H3,(H,16,17) HEMJJKBWTPKOJG-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Phenol ethers (CHEMONTID:0002341) NA (NA) NA (NA) NA (NA) +0399_00098 C16H23N3OS 13.08 CC(C)N1C(=NC(C)(C)C)SCN(C1=O)C2=CC=CC=C2 InChI=1S/C16H23N3OS/c1-12(2)19-14(17-16(3,4)5)21-11-18(15(19)20)13-9-7-6-8-10-13/h6-10,12H,11H2,1-5H3 PRLVTUNWOQKEAI-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Thiadiazinanes (CHEMONTID:0003094) NA (NA) NA (NA) NA (NA) +0399_00099 C20H19NO3 13.37 CC(COC1=CC=C(C=C1)OC2=CC=CC=C2)OC3=CC=CC=N3 InChI=1S/C20H19NO3/c1-16(23-20-9-5-6-14-21-20)15-22-17-10-12-19(13-11-17)24-18-7-3-2-4-8-18/h2-14,16H,15H2,1H3 NHDHVHZZCFYRSB-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Diphenylethers (CHEMONTID:0004155) NA (NA) NA (NA) +0399_00100 C21H28O4 13.91 CCCCCC1=CC(=C2[C@@H]3C=C(CC[C@H]3C(OC2=C1)(C)C)C(=O)O)O InChI=1S/C21H28O4/c1-4-5-6-7-13-10-17(22)19-15-12-14(20(23)24)8-9-16(15)21(2,3)25-18(19)11-13/h10-12,15-16,22H,4-9H2,1-3H3,(H,23,24)/t15-,16-/m1/s1 YOVRGSHRZRJTLZ-HZPDHXFCSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Benzopyrans (CHEMONTID:0000123) 1-benzopyrans (CHEMONTID:0003410) 2,2-dimethyl-1-benzopyrans (CHEMONTID:0003522) NA (NA) +0399_00101 C25H38O5 14.2 CCC(C)(C)C(=O)O[C@H]1C[C@H](C=C2[C@H]1[C@H]([C@H](C=C2)C)CC[C@@H]3C[C@H](CC(=O)O3)O)C InChI=1S/C25H38O5/c1-6-25(4,5)24(28)30-21-12-15(2)11-17-8-7-16(3)20(23(17)21)10-9-19-13-18(26)14-22(27)29-19/h7-8,11,15-16,18-21,23,26H,6,9-10,12-14H2,1-5H3/t15-,16-,18+,19+,20-,21-,23-/m0/s1 RYMZZMVNJRMUDD-HGQWONQESA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Lactones (CHEMONTID:0000050) Delta valerolactones (CHEMONTID:0001244) NA (NA) NA (NA) diff --git a/processed_data/0399/0399_validation_qspr_outliers.tsv b/processed_data/0399/0399_validation_qspr_outliers.tsv new file mode 100644 index 000000000..30d9e3e5f --- /dev/null +++ b/processed_data/0399/0399_validation_qspr_outliers.tsv @@ -0,0 +1,2 @@ +id error +0399_00088 4.007441857372872 diff --git a/processed_data/0400/0400_descriptors_canonical_success.tsv b/processed_data/0400/0400_descriptors_canonical_success.tsv new file mode 100644 index 000000000..63e1f28ae --- /dev/null +++ b/processed_data/0400/0400_descriptors_canonical_success.tsv @@ -0,0 +1,481 @@ +id Wlambda1.unity Wlambda2.unity Wlambda3.unity Wnu1.unity Wnu2.unity Wgamma1.unity Wgamma2.unity Wgamma3.unity Weta1.unity Weta2.unity Weta3.unity WT.unity WA.unity WV.unity WK.unity WG.unity WD.unity BCUTw.1l BCUTw.1h BCUTc.1l BCUTc.1h BCUTp.1l BCUTp.1h Fsp3 XLogP MW LipinskiFailures nRotB MLogP nAtomP nAtomLC nB nBase nAtom nAromBond naAromAtom ALogP ALogp2 AMR nAcid nSmallRings nAromRings nRingBlocks nAromBlocks nRings3 nRings4 nRings5 nRings6 nRings7 nRings8 nRings9 tpsaEfficiency Zagreb WPATH WPOL WTPT.1 WTPT.2 WTPT.3 WTPT.4 WTPT.5 VAdjMat VABC TopoPSA topoShape geomShape PetitjeanNumber MDEC.11 MDEC.12 MDEC.13 MDEC.14 MDEC.22 MDEC.23 MDEC.24 MDEC.33 MDEC.34 MDEC.44 MDEO.11 MDEO.12 MDEO.22 MDEN.11 MDEN.12 MDEN.13 MDEN.22 MDEN.23 MDEN.33 khs.sLi khs.ssBe khs.ssssBe khs.ssBH khs.sssB khs.ssssB khs.sCH3 khs.dCH2 khs.ssCH2 khs.tCH khs.dsCH khs.aaCH khs.sssCH khs.ddC khs.tsC khs.dssC khs.aasC khs.aaaC khs.ssssC khs.sNH3 khs.sNH2 khs.ssNH2 khs.dNH khs.ssNH khs.aaNH khs.tN khs.sssNH khs.dsN khs.aaN khs.sssN khs.ddsN khs.aasN khs.ssssN khs.sOH khs.dO khs.ssO khs.aaO khs.sF khs.sSiH3 khs.ssSiH2 khs.sssSiH khs.ssssSi khs.sPH2 khs.ssPH khs.sssP khs.dsssP khs.sssssP khs.sSH khs.dS khs.ssS khs.aaS khs.dssS khs.ddssS khs.sCl khs.sGeH3 khs.ssGeH2 khs.sssGeH khs.ssssGe khs.sAsH2 khs.ssAsH khs.sssAs khs.sssdAs khs.sssssAs khs.sSeH khs.dSe khs.ssSe khs.aaSe khs.dssSe khs.ddssSe khs.sBr khs.sSnH3 khs.ssSnH2 khs.sssSnH khs.ssssSn khs.sI khs.sPbH3 khs.ssPbH2 khs.sssPbH khs.ssssPb Kier1 Kier2 Kier3 HybRatio fragC FMF ECCEN SP.0 SP.1 SP.2 SP.3 SP.4 SP.5 SP.6 SP.7 VP.0 VP.1 VP.2 VP.3 VP.4 VP.5 VP.6 VP.7 SPC.4 SPC.5 SPC.6 VPC.4 VPC.5 VPC.6 SC.3 SC.4 SC.5 SC.6 VC.3 VC.4 VC.5 VC.6 SCH.3 SCH.4 SCH.5 SCH.6 SCH.7 VCH.3 VCH.4 VCH.5 VCH.6 VCH.7 C1SP1 C2SP1 C1SP2 C2SP2 C3SP2 C1SP3 C2SP3 C3SP3 C4SP3 ATSp1 ATSp2 ATSp3 ATSp4 ATSp5 ATSm1 ATSm2 ATSm3 ATSm4 ATSm5 ATSc1 ATSc2 ATSc3 ATSc4 ATSc5 nHBDon nHBAcc PPSA.1 PPSA.2 PPSA.3 PNSA.1 PNSA.2 PNSA.3 DPSA.1 DPSA.2 DPSA.3 FPSA.1 FPSA.2 FPSA.3 FNSA.1 FNSA.2 FNSA.3 WPSA.1 WPSA.2 WPSA.3 WNSA.1 WNSA.2 WNSA.3 RPCG RNCG RPCS RNCS THSA TPSA RHSA RPSA bpol apol MOMI.X MOMI.Y MOMI.Z MOMI.XY MOMI.XZ MOMI.YZ MOMI.R LOBMAX LOBMIN GRAV.1 GRAV.2 GRAV.3 GRAVH.1 GRAVH.2 GRAVH.3 GRAV.4 GRAV.5 GRAV.6 +0400_00001 11.850000000000001 14.00408418640803 -0.2989159215563951 0.11830261714706951 6.2596767236410455 9.725070309614733 0.5 0.27399999999999997 162.23193593551304 0 1 2.34 6 7 13 1 26 0 0 0.9038999999999994 0.8170352099999989 52.42380000000001 0 2 1 2 1 0 0 1 1 0 0 0 0.09622757165757359 60 191 14 24.360804789738964 2.0300670658115805 6.240875609989701 0 6.240875609989701 4.700439718141093 15.6 1 0.5 0 1.9175157240504672 0.8164965809277259 0 7.575476425952617 6.88320234726196 0 1 0 0 0 0 0 0 0 0 0 0.25 0 0 0 0 0 0 0 1 0 3 0 0 4 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 8.591715976331361 3.8062283737024223 1.859504132231405 0.5 597.02 0.9166666666666666 124 8.38890505706126 5.877010097711745 4.970132250851811 4.1831539799089885 3.436759657355959 2.2515225064396693 1.1566538903476509 0.7826569984497609 7.4024988805076894 4.478978391673248 3.4249925387477824 2.5896294359397096 1.904487451133043 0.9945586166557819 0.46021749973101117 0.2595022921911595 1.4401774752272036 2.3436252855755626 2.5331301200104535 0.8849450096766627 1.270923395104954 1.0908438226729025 0.5384516905501369 0 0.1642664266089148 0 0.3700863236175207 0 0.09497875340929951 0 0 0 0.11785113019775793 0.2879545845577009 0.2231919917077938 0 0 0.09128709291752768 0.16177583912628918 0.112692556891968 0 0 2 2 1 1 3 0 0 709.7940645400392 807.9606500476076 1064.4753771623539 832.3883178815921 600.6974424931643 12.71996060255296 13.83090966590223 17.83090966590223 14.664727732721783 11.692344167637373 0.17160185129960698 -0.10524550751438458 0.018927319538828077 -0.033083839408244185 0.08039783762490857 0 2 18.604897999999995 29.135102000000003 +0400_00002 11.993426859997017 14.009812396457065 -0.36377748676509886 0.028492336180616192 4.735540077971071 7.450655696460586 1 -0.6820000000000002 202.34063139549454 1 11 2.12 0 14 13 4 40 0 0 -1.5038000000000005 2.2614144400000016 62.5574 0 0 0 0 0 0 0 0 0 0 0 0 0.37633073147832924 50 455 11 26.828469012655187 1.9163192151896562 10.752713339054845 0 10.752713339054845 4.700439718141093 76.1 0.8571428571428571 0.46153846153846156 0 0 0 0 12.295386033087754 0 0 0 0 0 0 0 0 0.07692307692307693 0.6666666666666667 0 0.19999999999999996 0 0 0 0 0 0 0 0 0 0 10 0 0 0 0 0 0 0 0 0 0 0 2 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 14 13 13.090909090909092 1 1339.04 0 254 10.485281374238571 6.914213562373096 4.535533905932738 2.957106781186548 1.9142135623730954 1.2285533905932737 0.7803300858899107 0.48927669529663687 9.22576835024473 5.730710143300821 3.491563831562721 2.072461852836958 1.2041241452319316 0.737167653187317 0.44045042026428427 0.25430713129702165 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 6 4 0 0 636.3780069252568 611.1863491739991 570.1239485687014 521.8515081620001 470.73048309737595 15.439921205105923 13.997091599082674 12.997091599082674 11.997091599082674 11.05232446891385 0.19004106894119835 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1424.492141010612 21.323407106622838 20.99627593139769 29.102836944071203 30.65673581706051 26.65673581706051 0.3206001279202104 -0.13134815422787832 -0.026305512987099558 -0.0032466596520155148 0.03881455757261019 1 3 17.220898 39.901101999999995 diff --git a/processed_data/0400/0400_descriptors_isomeric_success.tsv b/processed_data/0400/0400_descriptors_isomeric_success.tsv new file mode 100644 index 000000000..605f20089 --- /dev/null +++ b/processed_data/0400/0400_descriptors_isomeric_success.tsv @@ -0,0 +1,481 @@ +id Wlambda1.unity Wlambda2.unity Wlambda3.unity Wnu1.unity Wnu2.unity Wgamma1.unity Wgamma2.unity Wgamma3.unity Weta1.unity Weta2.unity Weta3.unity WT.unity WA.unity WV.unity WK.unity WG.unity WD.unity BCUTw.1l BCUTw.1h BCUTc.1l BCUTc.1h BCUTp.1l BCUTp.1h Fsp3 XLogP MW LipinskiFailures nRotB MLogP nAtomP nAtomLC nB nBase nAtom nAromBond naAromAtom ALogP ALogp2 AMR nAcid nSmallRings nAromRings nRingBlocks nAromBlocks nRings3 nRings4 nRings5 nRings6 nRings7 nRings8 nRings9 tpsaEfficiency Zagreb WPATH WPOL WTPT.1 WTPT.2 WTPT.3 WTPT.4 WTPT.5 VAdjMat VABC TopoPSA topoShape geomShape PetitjeanNumber MDEC.11 MDEC.12 MDEC.13 MDEC.14 MDEC.22 MDEC.23 MDEC.24 MDEC.33 MDEC.34 MDEC.44 MDEO.11 MDEO.12 MDEO.22 MDEN.11 MDEN.12 MDEN.13 MDEN.22 MDEN.23 MDEN.33 khs.sLi khs.ssBe khs.ssssBe khs.ssBH khs.sssB khs.ssssB khs.sCH3 khs.dCH2 khs.ssCH2 khs.tCH khs.dsCH khs.aaCH khs.sssCH khs.ddC khs.tsC khs.dssC khs.aasC khs.aaaC khs.ssssC khs.sNH3 khs.sNH2 khs.ssNH2 khs.dNH khs.ssNH khs.aaNH khs.tN khs.sssNH khs.dsN khs.aaN khs.sssN khs.ddsN khs.aasN khs.ssssN khs.sOH khs.dO khs.ssO khs.aaO khs.sF khs.sSiH3 khs.ssSiH2 khs.sssSiH khs.ssssSi khs.sPH2 khs.ssPH khs.sssP khs.dsssP khs.sssssP khs.sSH khs.dS khs.ssS khs.aaS khs.dssS khs.ddssS khs.sCl khs.sGeH3 khs.ssGeH2 khs.sssGeH khs.ssssGe khs.sAsH2 khs.ssAsH khs.sssAs khs.sssdAs khs.sssssAs khs.sSeH khs.dSe khs.ssSe khs.aaSe khs.dssSe khs.ddssSe khs.sBr khs.sSnH3 khs.ssSnH2 khs.sssSnH khs.ssssSn khs.sI khs.sPbH3 khs.ssPbH2 khs.sssPbH khs.ssssPb Kier1 Kier2 Kier3 HybRatio fragC FMF ECCEN SP.0 SP.1 SP.2 SP.3 SP.4 SP.5 SP.6 SP.7 VP.0 VP.1 VP.2 VP.3 VP.4 VP.5 VP.6 VP.7 SPC.4 SPC.5 SPC.6 VPC.4 VPC.5 VPC.6 SC.3 SC.4 SC.5 SC.6 VC.3 VC.4 VC.5 VC.6 SCH.3 SCH.4 SCH.5 SCH.6 SCH.7 VCH.3 VCH.4 VCH.5 VCH.6 VCH.7 C1SP1 C2SP1 C1SP2 C2SP2 C3SP2 C1SP3 C2SP3 C3SP3 C4SP3 ATSp1 ATSp2 ATSp3 ATSp4 ATSp5 ATSm1 ATSm2 ATSm3 ATSm4 ATSm5 ATSc1 ATSc2 ATSc3 ATSc4 ATSc5 nHBDon nHBAcc PPSA.1 PPSA.2 PPSA.3 PNSA.1 PNSA.2 PNSA.3 DPSA.1 DPSA.2 DPSA.3 FPSA.1 FPSA.2 FPSA.3 FNSA.1 FNSA.2 FNSA.3 WPSA.1 WPSA.2 WPSA.3 WNSA.1 WNSA.2 WNSA.3 RPCG RNCG RPCS RNCS THSA TPSA RHSA RPSA bpol apol MOMI.X MOMI.Y MOMI.Z MOMI.XY MOMI.XZ MOMI.YZ MOMI.R LOBMAX LOBMIN GRAV.1 GRAV.2 GRAV.3 GRAVH.1 GRAVH.2 GRAVH.3 GRAV.4 GRAV.5 GRAV.6 +0400_00001 11.850000000000001 14.00408418640803 -0.2989159215563951 0.11830261714706951 6.2596767236410455 9.725070309614733 0.5 0.27399999999999997 162.23193593551304 0 1 2.34 6 7 13 1 26 0 0 0.9038999999999994 0.8170352099999989 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20,57,94,107,118,141,153,199,207,244,266,292,320,347,481,508,512,588,626,635,692,727,757,763,894,954 +0400_00061 20,94,153,156,259,261,268,313,341,480,481,508,626,651,659,727,756,862 +0400_00062 20,77,94,153,436,480,481,508,530,626,637,727,752,778,791,913,976 +0400_00063 41,45,57,93,95,134,153,182,201,202,208,220,227,234,257,263,266,285,347,393,400,405,430,476,481,482,508,512,535,539,569,580,588,605,613,621,626,653,673,675,678,687,692,719,758,763,773,786,821,826,843,887,922,948,954,968,981,1016,1023 +0400_00064 15,20,22,32,89,94,329,438,474,508,590,613,626,662,677,727,776,818,936,944,964 +0400_00065 54,57,84,138,142,153,207,267,292,320,326,347,390,422,429,430,474,508,540,576,600,626,700,718,734,763,779,833,845,877,911,919,921,932,948,954,955,994 +0400_00066 20,54,94,107,118,141,153,207,231,250,261,284,480,481,508,530,626,635,727,730,752,984 +0400_00067 20,77,94,153,254,326,480,508,592,596,603,626,642,666,670,690,727,768,777,844,987 +0400_00068 20,51,94,107,118,141,153,174,207,231,250,270,341,360,441,481,504,508,516,552,558,626,635,636,643,679,727,778,789,986 +0400_00069 138,238,833,902,919,948 +0400_00070 22,36,73,89,153,311,326,327,330,366,369,461,495,562,626,637,647,671,719,786,791,936,959,974 +0400_00071 2,14,20,94,107,118,141,153,207,451,468,475,481,508,626,635,727,747,842,954 +0400_00072 20,21,77,94,118,130,153,343,353,446,480,481,508,530,626,649,727,752,982 +0400_00073 20,94,144,153,480,508,550,596,603,626,670,727,847,948,997 +0400_00074 15,63,109,134,157,201,245,439,506,508,524,526,662,675,686,727,741,849,940,948 +0400_00075 153,207,326,390,538,576,626,697,704,726,874,992,997 +0400_00076 22,36,73,89,153,311,326,327,330,366,369,461,495,562,626,637,647,671,719,786,791,936,959,974 +0400_00077 20,94,107,113,131,134,153,207,426,480,508,511,516,602,626,673,727,948,994,998 +0400_00078 20,92,94,107,118,141,146,153,207,236,481,508,545,609,626,635,723,727,758,964,1006 +0400_00079 20,193,259,341,423,481,661,756,948 +0400_00080 24,57,73,89,132,153,160,170,311,326,327,330,339,346,347,369,435,461,508,541,562,588,599,626,660,692,719,787,791,936,954,974,988 +0400_00081 20,94,107,207,266,341,403,481,508,516,626,717,727,739,809,926,947,986 +0400_00082 22,36,73,89,153,311,326,327,330,366,369,461,495,562,626,637,647,671,719,786,791,936,959,974 +0400_00083 22,36,54,57,89,148,153,266,347,369,461,495,508,555,588,626,647,692,693,719,743,763,785,791,796,936,954,959,974 +0400_00084 15,20,26,94,131,222,481,508,570,608,626,727,985 +0400_00085 69,153,207,326,390,495,538,576,626,697,704,874,892 +0400_00086 20,76,94,153,326,480,508,530,586,626,666,727,752 +0400_00087 18,22,36,54,57,89,148,153,266,347,366,369,399,461,495,508,555,562,588,626,647,692,693,719,743,763,785,786,791,796,936,954,959,974 +0400_00088 69,153,207,326,390,495,538,576,626,697,704,874,892 +0400_00089 47,134,195,203,245,270,405,422,481,506,508,552,578,587,604,662,668,686,789,887,899,914,968 +0400_00090 24,57,73,89,132,153,160,170,311,326,327,330,339,346,347,369,435,461,508,541,562,588,599,626,660,692,719,787,791,936,954,974,988 +0400_00091 153,207,326,390,538,576,626,697,704,726,874,992,997 +0400_00092 153,207,326,390,509,576,618,626,704,874 +0400_00093 69,153,207,326,390,495,538,576,626,697,704,874,892 +0400_00094 153,207,326,390,509,576,618,626,704,874 +0400_00095 89,93,134,150,153,242,245,288,311,326,330,360,369,461,508,534,604,626,657,658,663,670,719,791,892,906,936,953 +0400_00096 20,94,107,118,141,153,175,186,207,387,481,508,626,635,727,967,1006 +0400_00097 20,94,134,153,207,213,277,390,480,508,511,626,661,727,802,948 +0400_00098 18,26,73,89,100,139,153,170,240,246,247,260,263,266,303,311,326,327,330,346,347,369,414,435,461,467,474,520,542,562,576,608,626,651,660,719,732,787,789,791,804,829,855,883,936,974 +0400_00099 22,36,73,89,98,153,168,170,216,227,240,260,311,326,327,330,346,347,369,435,439,458,461,467,495,562,576,608,626,647,651,660,719,727,787,791,804,883,936,959,974,1014 +0400_00100 20,94,107,131,134,153,207,257,259,330,341,382,480,481,505,508,511,626,727,751,756,785,829,999,1008 +0400_00101 54,89,114,117,134,150,153,207,245,250,258,326,390,461,506,508,534,555,574,576,604,626,670,719,782,878,886,906,936 +0400_00102 18,22,36,73,89,153,170,311,326,327,330,336,346,347,366,369,392,399,435,461,486,495,505,547,555,562,579,613,626,647,660,719,734,777,785,786,787,791,936,959,974,994 +0400_00103 20,94,107,118,141,153,207,254,481,508,527,626,635,727,948,994,1006 +0400_00104 77,127,134,153,154,207,224,226,259,286,305,336,350,353,369,381,390,476,481,515,550,626,640,647,787,836,849,968,991 +0400_00105 20,83,94,107,134,141,180,207,252,270,350,481,508,550,611,620,626,640,647,676,727,733,947,968,975,984,991 +0400_00106 20,58,94,107,153,203,207,259,326,390,507,508,538,542,593,626,665,727,844,865,874,898,936 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20,54,57,65,70,84,89,134,138,139,153,163,165,210,245,256,267,269,300,302,347,364,369,374,402,405,412,430,445,452,460,461,465,481,492,508,523,524,540,555,560,596,600,615,626,638,657,680,692,700,716,718,719,763,765,785,791,833,846,877,887,911,919,928,932,936,948,952,954,965,968,974,976,994 +0400_00115 20,29,88,94,117,134,153,195,245,334,387,395,405,479,480,508,522,626,662,727,787,938,968 +0400_00116 134,201,481,550,617,620,626,640,676,716,733,755,862,887,947,968 +0400_00117 20,94,107,118,141,153,207,254,481,508,527,626,635,727,948,994,1006 +0400_00118 26,73,89,139,153,170,291,311,313,326,327,330,336,346,347,356,369,392,399,435,448,461,486,499,505,530,547,555,562,565,570,579,610,613,626,660,679,719,720,732,734,770,784,785,787,791,796,816,829,861,862,883,936,937,974,994 +0400_00119 20,77,94,107,153,207,481,508,541,590,626,677,727,802,849,929,948 +0400_00120 15,20,32,79,89,94,139,233,237,474,508,590,614,626,662,677,727,772 +0400_00121 20,144,259,290,341,388,418,481,541,599,670,675,713,756,840,934,948 +0400_00122 20,94,107,118,130,141,153,207,231,250,396,441,480,481,508,530,626,635,679,727,752,778,787,884,976 +0400_00123 4,6,15,20,26,89,94,140,150,153,178,185,207,216,223,250,263,326,390,395,461,474,486,492,508,516,570,576,587,626,632,704,720,727,757,762,770,819,829,836,837,855,874,896,936,946,948,960,1016,1023 +0400_00124 22,36,73,89,98,153,168,170,216,227,240,260,311,326,327,330,346,347,369,385,435,439,458,461,467,495,562,576,608,626,647,651,660,698,719,727,787,791,804,858,883,936,959,968,974,1014 +0400_00125 20,253,341,481,530,820 +0400_00126 15,20,32,79,89,94,139,233,237,474,508,590,614,626,662,677,727,772 +0400_00127 15,32,65,89,206,241,351,410,461,495,508,525,562,626,638,662,700,711,719,782,910,921,936,959,974 +0400_00128 32,102,134,153,220,221,234,264,278,326,328,349,357,387,393,405,420,499,503,508,580,605,614,626,640,708,719,734,850,906,918,948,968 +0400_00129 20,94,107,118,130,141,153,207,231,250,396,441,480,481,508,530,626,635,679,727,752,778,787,884,976 +0400_00130 20,36,89,153,178,192,257,263,311,326,327,330,369,376,451,461,474,492,508,516,534,545,626,647,671,687,719,727,762,791,936,948,960,974 +0400_00131 20,24,94,107,118,141,153,207,292,347,429,481,498,508,544,626,635,727,762,804,886,894,948,989 +0400_00132 98,122,134,153,159,207,211,227,270,297,350,390,516,522,550,620,626,640,647,676,733,782,787,802,940,947,948,968,998 +0400_00133 20,39,47,55,89,134,151,245,264,276,341,481,492,506,508,516,600,662,677,727,761,767,782,836,874,886,981,986 +0400_00134 20,93,94,107,118,141,153,174,185,207,225,231,250,270,341,360,441,480,481,504,508,516,552,626,635,643,677,679,722,727,778,986 +0400_00135 20,36,89,153,178,192,257,263,311,326,327,330,369,376,451,461,474,492,508,516,534,545,626,647,671,687,719,727,762,791,936,948,960,974 +0400_00136 26,73,89,139,153,170,291,311,313,326,327,330,346,347,369,435,448,461,499,530,562,565,570,610,626,660,679,719,720,732,770,784,787,791,796,829,861,862,883,936,937,974,978 +0400_00137 63,67,94,134,143,199,317,319,360,363,405,422,458,479,515,517,524,550,576,600,614,662,666,675,686,693,787,948,968,982,984,1017 +0400_00138 5,15,89,153,158,160,311,326,330,340,369,412,441,461,462,463,626,711,719,782,791,836,887,936,963,993 +0400_00139 20,138,153,171,207,272,280,347,387,421,423,434,497,508,511,526,560,575,627,700,727,762,827,833,886,888,916,919,948,1019 +0400_00140 15,20,26,88,89,94,171,213,279,318,490,508,570,599,600,626,675,719,727,819,822,836,855,936 +0400_00141 20,66,69,94,107,115,118,134,141,153,207,242,271,345,348,441,480,481,493,508,626,635,727,803,909,915 +0400_00142 15,36,73,89,134,177,237,245,252,481,508,544,570,687,772,773,847 +0400_00143 20,94,134,169,239,245,385,405,456,508,550,585,626,727,739,798,897,914,931,947,968 +0400_00144 36,134,166,260,278,347,349,505,508,549,550,666,712,778,812,825,850,897,948,964,968,980,1013 +0400_00145 20,77,94,107,153,167,180,207,225,231,424,436,458,481,504,508,512,516,602,613,626,637,673,727,739,762,778,797,897,913,948,960 +0400_00146 77,121,134,153,207,270,286,350,364,390,481,522,550,620,626,640,647,676,733,782,787,849,947,968,991 +0400_00147 20,44,54,57,71,89,123,125,134,138,153,235,341,347,357,361,369,392,396,432,461,480,481,487,508,543,550,555,581,599,612,626,627,689,692,699,719,725,727,763,769,785,791,810,812,843,850,854,871,877,881,897,898,899,918,936,948,954,963,968,974 +0400_00148 20,140,153,218,288,307,347,430,508,544,600,700,718,727,762,833,840,886,919,932,948,989 +0400_00149 20,94,107,118,141,153,186,207,231,250,387,396,481,508,535,607,626,635,656,727 +0400_00150 20,77,93,94,153,262,424,436,480,481,497,508,530,626,727,752,778,803,913,976 +0400_00151 20,77,118,153,270,272,360,364,424,436,480,481,508,516,630,632,633,643,727,762,778,913,948,960 +0400_00152 122,127,134,153,154,207,211,224,226,227,297,305,350,353,369,381,390,426,476,515,516,550,626,640,647,787,802,814,836,940,948,968,998 +0400_00153 35,83,134,173,220,245,248,317,374,385,405,421,422,481,506,508,557,622,662,668,686,738,887,948,958,968 +0400_00154 70,89,134,139,146,153,245,252,269,311,326,330,338,374,379,388,405,443,452,459,460,461,465,467,480,481,492,508,523,524,525,539,560,564,596,609,615,626,657,690,716,727,765,791,805,816,833,887,919,928,952,968,974,1009,1012 +0400_00155 24,29,46,57,65,70,89,134,139,153,163,167,227,245,311,326,330,347,374,405,452,460,461,465,467,481,508,523,524,560,588,596,599,615,622,623,626,657,692,705,708,716,719,765,791,833,887,892,919,928,936,952,954,968,974,997 +0400_00156 20,94,128,153,163,278,480,508,516,528,626,727,767,804,811,850,927,970 +0400_00157 20,94,107,153,167,207,341,353,390,440,481,508,511,516,525,602,626,673,727,739,742,753,762,797,948,960 +0400_00158 10,15,20,31,39,89,94,134,201,245,264,275,385,453,474,506,508,540,553,590,617,626,662,674,677,678,727,755,981 +0400_00159 20,31,86,94,134,137,223,245,351,456,489,506,508,513,626,662,672,727,731,766,866,928,930,968,971,981,997 +0400_00160 25,134,146,172,192,236,280,508,532,550,609,620,626,640,676,733,947,968,971,972 +0400_00161 62,134,317,344,370,405,422,479,481,486,511,580,662,678,690,691,729,750,787,806,828,887,905,944,960,968,989,1006 +0400_00162 65,70,89,134,139,153,163,199,207,245,311,326,327,330,369,374,405,452,460,461,465,481,508,523,524,560,596,615,626,638,657,680,716,719,765,791,833,887,919,928,936,952,968,974,976 +0400_00163 15,42,54,57,89,122,134,139,153,161,228,245,266,347,405,446,452,460,461,465,481,508,523,524,555,560,584,588,596,615,626,632,657,692,693,716,743,763,765,776,784,791,833,836,850,887,920,928,930,936,952,954,964,968,974,1019 +0400_00164 20,34,54,57,89,134,139,153,163,219,256,266,302,319,321,341,342,347,369,374,384,405,412,422,432,461,481,508,524,555,567,578,588,626,638,652,665,680,692,693,711,719,727,743,763,783,785,791,796,842,887,919,936,954,968,974 +0400_00165 20,94,153,259,261,341,480,481,488,508,530,563,626,659,698,704,727,752,756,778,833,914,915,976,1020 +0400_00166 20,94,128,153,270,272,480,508,516,626,641,724,727,762,871,927,948,960 +0400_00167 20,47,74,94,96,134,392,405,437,456,487,508,550,580,585,605,626,670,681,727,839,855,968 +0400_00168 15,20,32,89,94,123,139,233,237,276,404,427,451,473,474,508,590,614,626,662,677,727,770,772 +0400_00169 20,94,134,160,177,195,252,304,366,387,395,405,445,469,479,508,510,551,611,626,662,727,787,850,968,973 +0400_00170 4,57,77,127,134,153,201,207,226,259,286,291,305,308,347,350,353,390,481,515,549,550,619,626,640,647,666,705,778,787,814,849,858,948,968,991 +0400_00171 2,15,134,201,226,233,245,350,424,506,508,553,559,569,628,662,723,766,981,1022 +0400_00172 134,169,189,245,251,390,403,452,479,506,508,662,663,675,766,837,968,981,997 +0400_00173 20,94,107,134,153,167,207,341,480,508,511,516,522,602,626,673,727,739,742,762,797,902,948,960 +0400_00174 20,47,51,67,71,94,134,169,213,226,265,353,454,456,481,508,515,519,550,626,635,640,727,887,897,954,968,998 +0400_00175 20,94,107,118,141,153,188,207,214,231,250,363,396,447,481,508,626,635,727,881,915,948,949,992,1015 +0400_00176 20,81,94,116,134,169,170,272,385,393,405,456,487,508,550,585,619,626,725,727,897,898,922,968,1000 +0400_00177 20,94,107,118,141,153,188,207,214,231,250,363,396,447,481,508,626,635,727,881,915,948,949,992,1015 +0400_00178 20,52,72,91,93,94,107,118,134,141,153,182,197,207,226,262,270,281,353,369,381,476,481,508,515,550,601,626,635,640,727,753,808,968,989 +0400_00179 15,42,89,122,134,139,153,199,228,245,311,326,330,405,452,460,461,465,481,508,523,524,560,596,615,626,632,657,716,765,776,782,791,833,836,850,887,920,928,930,936,952,964,968,974,1019 +0400_00180 54,57,67,77,89,132,134,137,139,153,163,168,244,245,256,266,302,317,319,347,369,374,405,412,422,436,461,479,486,508,524,544,555,582,588,614,626,631,638,662,680,692,693,699,704,719,720,743,763,783,785,787,791,796,797,831,836,866,919,936,954,963,968,974 +0400_00181 2,3,17,20,94,95,134,169,227,295,298,449,456,458,481,508,515,560,626,640,676,716,727,887,897,968 +0400_00182 20,68,94,134,211,255,313,321,353,405,430,456,487,508,549,550,580,585,605,626,628,630,725,727,928,968,981,1007 +0400_00183 15,54,57,89,122,134,139,153,155,161,167,169,236,245,266,277,347,434,446,452,461,506,508,524,555,569,582,584,588,612,626,657,662,692,693,743,763,766,784,791,805,806,836,850,920,930,936,952,954,964,968,974,1019 +0400_00184 77,134,145,153,181,226,262,270,281,353,356,369,381,476,481,515,550,601,626,640,711,740,786,913,968 +0400_00185 20,21,94,107,118,120,141,153,207,231,250,291,313,347,402,430,475,480,481,485,508,530,544,545,626,635,640,727,752,797,850,950,1019,1022 +0400_00186 134,154,245,308,317,405,422,479,508,509,512,517,582,662,743,755,787,834,866,948,968,984,1013 +0400_00187 20,81,116,123,134,170,272,341,385,393,405,432,481,487,508,550,585,725,727,850,880,897,898,922,968 +0400_00188 54,57,89,96,103,132,134,135,139,153,163,164,184,223,245,256,266,302,307,319,337,347,368,369,374,405,412,422,461,506,508,524,555,582,585,588,592,626,631,638,662,680,692,693,696,698,719,727,743,763,783,785,791,796,867,919,936,943,954,968,974,981,990,1007 +0400_00189 75,96,134,265,283,315,353,372,481,487,519,550,626,640,675,699,887,968 +0400_00190 20,94,112,144,153,266,298,305,373,434,480,508,626,727,767,778,915,993 +0400_00191 20,94,134,245,298,335,454,456,479,504,506,508,554,582,611,626,662,720,727,783,837,896,937,946,949,968,981 +0400_00192 15,44,102,134,151,152,153,182,195,220,234,264,326,328,387,393,405,420,475,580,596,605,626,640,708,719,746,920,948,968 +0400_00193 20,68,94,134,170,181,201,226,299,353,456,481,496,508,515,550,626,640,659,667,674,716,727,861,887,896,928,968 +0400_00194 10,20,68,94,134,211,265,293,322,328,431,433,456,481,487,508,550,626,640,699,727,781,849,858,872,887,928,968 +0400_00195 15,20,89,94,106,134,163,201,245,264,474,508,527,554,584,590,626,662,677,727,772,1022 +0400_00196 15,20,89,94,106,134,163,201,245,264,474,508,527,554,584,590,626,662,677,727,772,1022 +0400_00197 15,19,54,56,57,65,89,122,134,139,153,161,172,266,318,319,347,349,361,405,422,436,445,446,452,461,481,486,508,524,525,555,558,566,580,584,588,625,626,629,678,690,692,693,728,743,755,760,763,783,784,791,836,850,887,920,930,936,954,960,964,968,974,975,1019 +0400_00198 15,20,89,94,106,134,163,201,245,264,474,508,527,554,584,590,626,662,677,727,772,1022 +0400_00199 14,20,79,94,107,118,128,141,145,153,163,207,231,250,254,257,270,284,285,366,403,480,481,508,516,530,586,626,627,635,673,690,692,727,739,757,869,871,917,927,948,984,994,1015 +0400_00200 20,34,89,134,139,153,163,199,207,219,311,319,321,326,327,330,341,342,369,374,384,405,422,432,461,481,508,524,567,578,626,638,652,665,680,711,719,727,783,791,842,887,919,936,968,974 +0400_00201 1,15,30,32,43,56,65,74,89,134,184,233,260,325,353,360,369,400,409,419,428,515,518,542,617,626,640,642,662,738,777,908,948,968,1021,1022 +0400_00202 15,134,201,245,439,486,506,508,524,526,650,662,680,686,727,806,849,948 +0400_00203 20,94,107,153,167,207,231,247,261,349,383,480,508,512,516,530,536,602,613,626,673,727,739,752,762,797,948,960 +0400_00204 20,52,72,94,107,118,134,141,153,182,207,270,281,424,481,508,550,558,620,626,635,640,676,697,727,733,819,947,968,970,989 +0400_00205 32,89,130,134,139,153,163,167,169,199,207,236,245,277,311,326,327,330,369,374,391,434,452,461,506,508,524,569,626,638,657,662,680,719,766,791,806,810,919,936,952,968,974 +0400_00206 19,56,65,89,134,139,146,153,172,192,252,269,311,313,319,326,330,338,374,379,388,405,422,436,443,459,461,464,467,481,486,492,508,524,525,539,558,564,566,580,609,625,626,629,678,690,727,728,755,783,791,805,807,816,887,919,959,960,968,974,975,1009 +0400_00207 85,134,268,317,366,385,393,405,408,422,479,486,511,580,581,662,691,741,772,787,796,797,905,968,994 +0400_00208 20,94,128,153,215,270,294,366,439,480,501,508,516,548,626,693,727,871,927,944,948,994 +0400_00209 49,77,134,153,178,181,270,281,356,481,550,620,626,640,676,733,749,786,817,913,947,968,970 +0400_00210 6,14,19,20,44,56,65,69,89,94,107,118,124,134,139,141,153,158,163,172,192,207,231,250,263,306,319,321,363,369,374,405,417,422,436,447,461,464,481,486,508,524,525,540,558,566,580,625,626,629,635,638,678,680,690,719,727,728,755,783,788,789,791,887,915,919,936,949,959,960,968,974,975,1017 +0400_00211 15,73,81,89,115,116,126,134,149,245,272,332,351,380,385,391,393,405,419,454,482,487,508,524,550,585,683,686,706,725,743,772,898,905,948,968,1022 +0400_00212 20,21,94,153,337,480,508,530,626,727,752 +0400_00213 38,48,64,88,103,134,245,274,289,394,405,424,449,481,506,508,511,580,582,585,605,609,615,617,640,662,726,821,860,866,887,889,937,943,968 +0400_00214 20,81,94,116,128,134,153,170,197,206,256,270,272,359,374,382,385,393,405,425,445,480,487,508,516,550,585,626,680,725,727,871,897,898,922,927,968 +0400_00215 15,20,26,88,89,117,134,147,153,163,175,190,195,201,207,237,245,253,264,340,341,347,369,371,376,387,389,395,397,405,415,456,479,481,488,508,515,516,518,524,554,584,590,647,662,672,673,715,727,739,749,772,777,787,864,866,884,934,938,942,968,981,989,1022 +0400_00216 15,54,57,89,122,134,139,153,161,173,185,220,245,266,340,347,370,379,446,452,461,506,508,524,533,538,555,569,575,580,582,584,588,626,649,662,671,675,692,693,743,763,784,791,806,836,841,850,918,920,930,936,948,954,964,968,974,1019 +0400_00217 20,94,107,115,207,347,508,516,626,658,727,739,762,790,797,802,948,960,982 +0400_00218 25,96,134,146,188,211,236,265,315,481,487,492,505,508,545,550,551,609,626,699,734,873,887,968 +0400_00219 49,134,153,178,226,270,281,360,440,443,516,550,620,626,640,676,697,733,786,802,812,894,947,948,968,970,998 +0400_00220 20,39,49,94,107,118,141,153,207,297,481,508,527,626,635,727,802,852,948,949 +0400_00221 20,52,94,107,141,153,207,236,254,406,454,465,481,508,544,626,727,802,868,948,994 +0400_00222 20,81,116,134,170,272,374,382,385,387,393,405,487,508,516,550,570,585,654,680,690,725,727,764,897,898,922,948,968,998 +0400_00223 49,117,134,144,153,178,270,281,335,533,550,620,626,632,640,655,670,676,721,733,786,844,847,947,948,968,970 +0400_00224 20,124,138,153,171,207,272,282,294,347,362,387,423,434,497,508,511,526,536,575,627,640,700,727,776,827,833,888,916,919,948,994,1022 +0400_00225 20,94,126,153,257,276,370,469,480,486,498,508,601,625,626,719,727,805,850,874,904,1011 +0400_00226 15,89,122,134,139,153,155,167,169,199,236,245,277,311,326,330,434,452,461,506,508,524,569,582,612,626,632,657,662,766,782,791,805,806,836,850,920,930,936,952,964,968,974,1019 +0400_00227 19,44,56,65,89,124,134,139,153,163,172,192,199,207,311,319,326,327,330,369,374,405,422,436,461,464,481,486,524,525,558,566,580,625,626,629,638,678,680,690,719,728,755,783,791,887,919,936,959,960,968,974,975 +0400_00228 20,55,94,107,141,207,270,508,626,727,802,948 +0400_00229 15,47,89,134,226,245,260,294,467,506,508,604,662,675,709,723,776,779,789,836,874,948,981,1020 +0400_00230 20,94,134,169,211,328,353,396,456,458,508,515,592,626,640,648,660,727,752,897,930,968 +0400_00231 4,49,64,67,103,129,132,134,136,153,163,165,168,175,207,231,245,309,317,319,326,337,348,405,422,438,481,482,506,508,524,554,556,570,575,576,582,615,626,631,662,736,830,860,868,887,889,940,950,968 +0400_00232 14,119,134,220,245,298,424,449,454,479,506,508,575,582,649,662,727,837,896,937,948,968,981 +0400_00233 20,39,49,94,107,118,141,153,207,297,481,508,527,626,635,727,802,852,948,949 +0400_00234 20,94,107,153,196,207,231,329,390,480,508,509,530,531,626,707,727,752,778,787,884,892,976,1022 +0400_00235 20,94,100,144,153,193,258,298,373,480,504,508,626,727,767,837,948,977 +0400_00236 29,50,77,134,142,153,293,354,356,372,383,465,479,481,515,522,541,550,615,626,640,654,662,676,762,778,786,797,812,813,833,849,893,896,913,940,947,968,974 +0400_00237 20,68,94,96,98,134,155,183,242,258,295,360,386,405,439,452,456,477,487,494,508,550,568,580,585,616,626,684,725,727,776,928,936,968,970,1012 +0400_00238 2,20,22,36,89,94,107,153,162,185,201,207,263,311,326,327,330,336,343,347,350,461,467,474,492,507,508,516,626,647,687,692,719,727,762,782,789,791,802,894,902,909,936,948,960,974 +0400_00239 64,67,89,120,129,132,134,139,153,163,168,199,207,244,245,309,311,319,326,327,330,337,369,374,405,422,461,481,486,506,508,524,532,582,615,626,631,638,662,669,680,719,720,783,791,792,797,860,868,876,887,889,919,936,968,974 +0400_00240 20,39,94,107,134,153,196,207,312,390,480,508,511,531,626,727,807 +0400_00241 67,77,89,132,134,137,139,153,163,168,199,207,244,245,311,317,319,326,327,330,369,374,405,422,436,461,479,486,508,524,544,582,614,626,631,638,662,680,699,704,719,720,783,787,791,797,831,836,866,919,936,963,968,974 +0400_00242 10,108,134,189,245,311,346,394,416,452,479,485,508,662,744,766,968,1022 +0400_00243 73,134,153,283,328,353,487,521,546,550,592,626,640,781,968 +0400_00244 20,94,153,270,272,360,409,480,508,516,517,530,626,632,633,643,727,730,752,762,778,948,960,976,990 +0400_00245 4,15,19,32,56,65,89,124,134,139,146,163,172,192,238,252,269,288,319,326,369,383,405,422,436,453,461,464,481,486,508,524,525,539,540,558,566,580,598,625,626,629,678,690,701,711,719,728,755,783,815,816,887,905,908,919,936,952,959,960,968,974,975,979,1009 +0400_00246 20,62,94,107,118,141,153,207,231,250,335,441,481,494,508,626,635,679,727,778,826,948,994,1017 +0400_00247 6,20,94,108,134,146,194,245,289,420,436,443,452,456,479,498,508,523,626,662,727,731,766,799,896,968 +0400_00248 20,52,94,107,141,153,207,236,254,406,454,465,481,508,544,626,727,802,868,948,994 +0400_00249 6,20,80,94,101,102,106,134,153,220,234,264,326,328,387,393,405,420,456,508,552,580,605,626,640,646,674,685,708,719,727,737,845,948,968 +0400_00250 20,29,50,52,64,94,107,118,134,141,153,207,322,354,372,383,479,481,506,508,515,522,541,550,626,635,640,654,662,676,727,762,778,797,812,833,849,893,896,921,947,951,968,974,989 +0400_00251 3,15,26,134,222,245,298,385,461,498,499,508,626,701,704,765,783,788,819,855,912,948,973,1012 +0400_00252 62,77,96,134,145,153,171,191,270,400,421,481,487,550,588,968,1019 +0400_00253 4,15,32,64,67,89,120,129,132,134,139,146,163,168,238,244,245,252,269,288,309,319,326,337,369,383,405,422,461,481,486,506,508,524,525,532,539,540,582,598,615,626,631,634,662,669,701,711,719,783,792,797,815,816,860,868,876,887,889,905,908,919,936,952,968,974,979,1009 +0400_00254 3,15,26,134,222,245,298,385,461,498,499,508,626,701,704,765,783,788,819,855,912,948,973,1012 +0400_00255 4,77,134,145,153,175,181,201,226,270,281,337,347,353,356,369,408,481,515,549,550,571,626,640,666,705,706,711,778,786,858,913,948,968 +0400_00256 20,24,48,134,153,176,201,222,270,285,297,305,360,374,444,445,481,508,516,550,553,585,605,617,635,652,670,716,727,844,852,862,873,887,897,903,948,968,987,994 +0400_00257 77,96,134,145,153,167,207,286,364,390,421,481,487,522,550,601,626,647,755,787,849,968,987,991 +0400_00258 15,20,89,134,153,182,214,234,244,245,247,318,319,387,395,401,405,457,461,508,522,524,529,576,621,686,701,711,724,741,765,865,893,906,925,931,947,948,954,968,986,994,1012 +0400_00259 89,96,103,132,134,135,139,153,163,164,184,199,207,223,245,307,311,319,326,327,330,337,368,369,374,405,422,461,506,508,524,582,585,592,626,631,638,662,680,696,698,719,727,783,791,867,919,936,943,968,974,981,990,1007 +0400_00260 34,41,69,88,97,110,134,149,223,230,245,304,396,506,508,524,583,585,591,603,607,657,658,662,686,706,806,923,946,948,981,984 +0400_00261 8,9,134,180,215,220,245,409,461,473,502,508,513,563,662,714,733,746,766,789,830,922,948,965,967,968 +0400_00262 25,41,62,64,67,134,189,206,216,245,317,405,422,479,506,508,515,517,524,533,582,585,614,620,662,681,686,787,794,806,876,948,968,984 +0400_00263 1,20,31,68,94,96,134,166,181,211,217,283,353,456,487,508,550,626,640,675,727,928,968 +0400_00264 20,31,62,68,83,94,96,107,118,134,141,153,207,211,231,265,279,315,347,387,442,481,487,508,511,550,563,626,635,699,727,748,859,887,968,1001,1022 +0400_00265 20,27,29,75,94,134,153,226,235,241,334,353,423,469,480,508,515,522,534,550,626,640,665,676,718,719,727,758,777,947,968 +0400_00266 4,15,20,68,71,89,110,115,124,134,138,146,153,154,172,175,190,236,237,268,269,270,289,347,371,374,407,430,481,500,508,515,516,520,524,532,549,550,558,609,622,691,694,700,705,709,727,757,772,778,863,874,930,938,948,964,968,976,994,1004 +0400_00267 19,35,56,65,89,124,134,139,163,172,183,192,215,260,319,405,422,433,436,461,464,481,486,524,525,558,566,580,581,594,625,626,629,678,680,690,719,728,755,783,863,887,919,936,948,959,960,968,974,975 +0400_00268 32,34,41,48,88,132,134,146,188,245,317,405,422,479,506,508,517,524,532,585,603,662,686,701,746,778,787,797,806,923,948,950,968,984 +0400_00269 15,89,122,134,139,153,173,185,199,220,245,311,326,330,340,370,379,461,506,508,524,533,538,569,575,580,582,626,632,649,662,671,675,782,791,806,836,841,850,918,920,930,936,948,964,968,974,1019 +0400_00270 20,69,101,102,103,114,134,138,144,153,158,207,249,263,270,353,360,363,372,373,384,404,453,461,465,476,497,508,514,516,552,570,581,593,629,657,662,670,685,706,713,746,748,809,837,847,850,881,915,948,968,983,984,989,998,1012 +0400_00271 4,35,50,63,67,89,94,127,132,134,137,139,153,163,175,199,207,244,311,316,319,326,327,330,369,374,405,422,461,524,576,626,631,638,675,680,686,719,720,772,783,791,797,801,814,877,919,924,936,948,963,968,974,982 +0400_00272 35,46,75,122,127,134,144,151,153,170,207,226,227,251,271,305,326,350,353,390,403,420,459,515,516,532,544,550,605,626,640,647,677,689,714,719,746,787,822,948,968,977 +0400_00273 12,20,62,94,96,128,134,145,153,159,178,270,364,366,418,421,439,480,487,501,508,516,530,550,584,588,626,727,786,851,871,888,927,968,999,1015 +0400_00274 20,45,51,53,134,153,181,206,207,227,235,260,265,270,278,281,288,292,341,347,390,392,429,440,446,481,508,516,522,550,589,626,649,702,727,728,779,790,800,802,812,820,874,943,948,968,1019 +0400_00275 20,62,94,128,152,153,159,270,279,366,439,480,501,508,516,530,561,584,626,727,871,915,927,948,994 +0400_00276 20,94,134,153,158,271,326,401,420,456,461,508,529,552,555,568,584,626,629,712,727,748,833,968,1002 +0400_00277 134,245,264,266,416,452,464,491,508,524,528,576,585,623,638,657,686,769,877,948,955,968,986,987 +0400_00278 20,94,129,134,169,176,201,438,456,481,508,550,617,626,635,716,727,862,887,897,947,968 +0400_00279 20,52,72,91,94,107,118,134,138,141,153,182,207,226,270,281,304,353,417,453,474,481,508,515,550,626,635,640,657,697,710,727,753,766,773,808,819,937,968,971,989 +0400_00280 20,64,96,134,141,153,182,200,207,272,341,372,383,389,407,479,481,487,503,508,550,582,596,601,603,635,654,662,714,727,762,778,786,797,812,893,896,916,951,968,989 +0400_00281 78,134,151,223,238,243,245,266,274,311,321,404,506,508,510,516,524,585,603,657,662,686,696,754,859,867,923,933,948,981,984 +0400_00282 1,41,67,134,189,205,216,245,246,316,319,337,382,384,405,422,430,461,506,508,524,533,576,582,585,595,662,672,686,806,808,948,968,969,982 +0400_00283 20,52,72,94,107,118,134,138,141,153,180,182,207,242,270,281,417,424,453,481,485,508,550,558,626,635,637,657,697,727,771,792,968,989 +0400_00284 20,134,136,278,317,451,464,508,516,530,550,620,626,640,659,676,681,727,733,762,777,785,947,948,960,968 +0400_00285 20,94,144,145,153,198,207,270,313,326,353,360,390,434,480,493,503,508,516,529,530,535,541,554,626,669,681,727,752,766,857,886,917,948,977 +0400_00286 20,94,144,145,153,198,207,270,313,326,353,360,390,434,480,493,503,508,516,529,530,535,541,554,626,669,681,727,752,766,857,886,917,948,977 +0400_00287 20,68,94,114,134,211,240,283,304,353,425,456,481,487,508,510,534,545,550,626,640,726,727,781,887,928,937,968 +0400_00288 20,94,107,134,153,207,402,480,508,511,541,602,626,650,677,727,802,948 +0400_00289 20,68,94,134,153,226,275,298,322,328,353,414,456,508,550,580,626,640,724,727,746,780,908,909,928,968 +0400_00290 20,77,94,153,299,391,424,436,480,481,497,508,530,556,626,662,727,752,778,803,864,913,918,976 +0400_00291 62,96,134,145,153,178,263,270,360,421,440,443,487,516,550,588,697,786,802,812,851,894,948,968,998 +0400_00292 62,96,117,134,144,145,153,178,270,335,421,487,550,588,632,655,670,721,786,844,847,851,948,968,1012 +0400_00293 8,44,96,131,134,245,256,272,357,359,423,471,487,508,550,567,582,654,662,707,714,774,816,901,964,965,968,993 +0400_00294 5,20,94,141,153,296,312,480,508,597,626,727,850,1000,1003 +0400_00295 20,68,94,96,134,166,201,253,298,299,353,456,481,498,508,515,550,626,640,658,716,727,851,887,928,955,968 +0400_00296 31,67,113,119,128,134,220,245,255,326,377,452,461,464,496,508,626,640,642,717,869,899,948,968,991 +0400_00297 15,54,73,89,134,153,167,170,192,220,245,274,301,303,311,326,327,330,346,347,353,369,397,400,435,452,461,473,486,508,515,544,562,566,567,568,597,626,640,660,674,705,719,720,724,743,748,787,790,791,810,839,845,905,936,968,974,1001,1016 +0400_00298 20,56,94,107,153,188,207,231,250,278,363,387,480,508,516,523,602,626,673,709,723,727,811,850,881,915,948,992,995,996,1015 +0400_00299 41,65,69,88,134,245,262,328,396,407,479,506,508,524,583,585,603,662,679,686,754,773,784,806,937,940,948,969 +0400_00300 20,31,94,96,107,125,134,138,145,177,203,207,297,298,374,390,415,421,435,487,508,516,550,597,626,727,739,783,897,898,968,992 +0400_00301 41,88,100,132,134,146,236,240,245,262,319,376,405,422,506,508,524,576,585,603,630,638,662,679,686,715,723,763,778,806,808,948,968,969,982 +0400_00302 20,52,64,94,96,107,118,134,141,153,182,207,272,372,383,389,407,479,481,487,503,508,550,603,626,635,654,662,714,727,762,778,786,797,812,849,893,896,921,951,968,989 +0400_00303 20,52,64,94,96,107,118,134,141,153,182,207,272,372,383,389,407,479,481,487,503,508,550,603,626,635,654,662,714,727,762,778,786,797,812,849,893,896,921,951,968,989 +0400_00304 25,73,89,96,134,153,170,181,220,311,326,327,330,346,347,369,408,420,433,435,448,461,473,487,522,550,562,597,605,626,660,696,705,719,724,787,790,791,905,936,945,956,968,974,986 +0400_00305 77,96,134,142,153,272,356,372,383,389,458,465,479,481,487,503,522,550,603,654,662,714,762,778,786,797,812,813,893,896,913,940,968 +0400_00306 134,409,550,620,626,640,676,733,947,968 +0400_00307 20,94,153,480,497,508,530,626,684,727,752,778,803,976 +0400_00308 1,15,17,40,73,85,89,92,129,134,164,182,222,226,337,339,353,369,381,415,423,444,446,461,476,503,511,515,534,540,550,552,606,626,640,676,750,759,783,831,836,837,936,947,968,998,999,1019,1022 +0400_00309 6,14,19,44,56,65,89,124,134,139,153,163,172,192,244,281,306,319,369,374,405,415,422,436,461,464,481,486,524,525,558,566,580,625,626,629,638,678,680,690,719,728,755,783,791,881,887,915,919,936,948,959,960,968,974,975,1015,1017 +0400_00310 20,35,94,107,134,153,196,207,208,270,281,390,508,531,550,558,613,620,626,640,676,678,727,733,819,947,968,970,976,989 +0400_00311 20,37,62,94,96,134,145,153,270,295,334,421,480,487,508,522,550,588,626,702,727,901,968 +0400_00312 96,134,153,255,272,360,372,383,389,425,479,487,503,516,522,550,603,654,662,697,714,762,778,786,797,802,812,813,891,893,896,940,948,968,998,1000 +0400_00313 13,20,94,144,153,216,240,305,357,373,413,508,626,727,948,977,994 +0400_00314 20,94,107,134,153,167,207,251,270,281,310,311,407,508,516,550,558,602,620,626,640,673,676,727,733,739,762,781,797,819,842,947,948,960,968,970,989 +0400_00315 29,84,134,189,201,372,390,427,452,479,515,522,539,550,566,626,640,662,676,678,705,797,849,927,947,968 +0400_00316 67,134,245,250,266,311,317,377,404,405,422,479,508,515,517,524,585,603,614,662,681,686,738,754,787,852,923,935,948,968,984,999,1010 +0400_00317 20,34,94,128,153,167,212,264,270,315,353,449,480,508,516,594,626,637,692,727,762,778,850,871,927,930,948 +0400_00318 21,36,134,226,278,349,353,369,381,430,437,476,508,515,550,571,626,640,688,712,825,850,968,1015 +0400_00319 20,29,50,94,134,153,248,334,354,372,383,479,480,508,515,522,541,550,621,626,640,654,662,676,684,692,727,762,778,797,812,833,849,887,893,896,947,953,968,974 +0400_00320 20,62,93,94,96,107,134,141,145,153,207,210,230,251,270,310,352,421,427,459,480,481,487,498,508,511,516,550,558,588,602,626,635,667,673,727,732,739,840,842,917,952,968,989 +0400_00321 15,35,44,134,153,189,190,237,245,315,347,390,405,443,452,479,508,516,529,582,662,805,870,925,968,1012,1019,1022 +0400_00322 20,94,107,153,207,231,261,480,508,530,541,594,626,677,682,727,752,755,802,948,956,967 +0400_00323 20,94,128,153,194,207,252,253,254,257,270,299,480,508,516,541,626,692,727,802,871,917,921,927,943,948,994 +0400_00324 8,20,89,90,94,96,134,170,186,220,272,285,347,363,383,389,425,435,461,473,479,487,503,508,531,550,562,607,626,635,654,662,666,677,678,713,714,719,724,727,762,786,790,797,802,839,872,892,896,914,936,968,974,984,995,1006 +0400_00325 20,94,107,153,167,188,207,231,363,415,508,512,516,523,526,602,613,626,673,727,739,762,797,881,915,948,960,992,995,1015 +0400_00326 7,15,41,78,131,134,225,238,245,262,266,311,404,412,506,508,524,549,558,585,603,657,662,686,696,789,803,806,940,948,969,1011 +0400_00327 17,25,134,146,172,192,220,236,280,343,380,508,522,532,542,550,609,626,686,948,968,971 +0400_00328 10,11,14,20,26,38,64,88,93,94,107,113,134,136,141,152,153,159,199,203,207,231,245,247,261,274,289,297,306,310,321,349,357,374,383,393,405,410,426,461,475,480,481,506,508,511,512,516,518,530,550,580,582,593,602,606,613,615,625,626,635,662,673,676,727,739,752,789,821,860,866,879,887,889,893,897,943,960,968,1017 +0400_00329 20,29,50,104,134,153,155,257,270,272,354,360,372,383,425,479,508,515,516,522,541,550,595,615,626,633,640,654,662,676,727,762,778,786,797,812,813,833,843,849,893,896,940,947,948,960,968,974 +0400_00330 20,94,134,153,207,339,369,480,508,511,522,626,727,773,802,898,948 +0400_00331 15,20,21,26,27,73,89,94,120,134,141,147,148,213,226,304,313,347,353,369,371,381,430,476,490,508,515,538,543,547,550,551,570,598,599,600,626,640,675,712,717,719,727,735,737,762,768,777,819,822,825,836,850,855,856,888,910,924,936,940,968 +0400_00332 1,20,31,57,68,96,134,158,181,211,283,314,322,353,374,487,508,516,550,576,626,640,675,724,727,749,782,968 +0400_00333 15,20,36,48,94,134,170,225,245,272,283,317,353,387,420,442,456,484,487,506,508,513,550,591,626,634,640,654,662,672,727,731,781,806,828,866,893,899,901,968,972 +0400_00334 20,94,126,153,257,373,419,433,469,480,486,504,508,523,557,626,727,762,850,904,948,1022 +0400_00335 20,49,94,128,153,179,207,270,349,366,439,480,501,508,511,516,523,598,626,727,802,871,885,900,927,948 +0400_00336 20,94,129,134,169,456,508,550,620,626,635,640,676,727,733,897,947,966,968,1002 +0400_00337 15,96,134,144,145,153,176,214,280,347,392,405,421,430,480,487,521,523,547,550,580,585,605,611,655,670,678,718,741,778,784,802,813,844,847,892,924,948,968,977,983,1001,1006 +0400_00338 4,134,141,151,194,207,217,229,259,260,273,326,347,390,421,436,481,505,515,549,550,556,606,626,657,705,709,778,802,812,853,869,948,968,985 +0400_00339 15,20,94,96,134,144,225,245,272,371,420,456,487,503,506,508,513,533,542,550,553,591,626,654,662,672,714,727,731,741,786,797,803,866,899,968,983 +0400_00340 20,47,63,94,96,134,177,183,200,219,370,405,456,476,487,494,508,550,577,606,613,625,626,702,727,753,824,831,841,876,935,962,968,1012 +0400_00341 15,20,62,89,96,118,128,132,134,145,146,153,167,189,207,266,286,326,347,419,421,445,487,508,512,524,536,550,572,576,601,622,626,647,686,727,762,772,824,860,863,904,919,942,948,964,968,1000,1003 +0400_00342 20,94,96,128,134,138,145,153,206,256,270,297,298,359,374,421,445,480,487,508,510,516,550,626,727,818,871,897,898,927,968 +0400_00343 15,20,26,62,77,89,94,96,107,134,145,151,153,175,178,190,205,207,225,231,237,270,275,284,296,371,381,396,397,401,415,421,423,424,436,456,458,461,481,484,487,504,508,516,524,550,588,589,602,612,626,637,647,673,677,727,772,777,778,786,827,851,864,913,935,968,969,978 +0400_00344 20,94,96,128,134,138,145,153,206,256,270,297,298,359,374,421,445,480,487,508,510,516,550,626,727,818,871,897,898,927,968 +0400_00345 1,67,134,177,205,245,262,266,311,316,319,377,404,405,422,461,508,524,576,585,603,686,738,803,808,916,944,948,968,969,982,995 +0400_00346 20,94,134,153,231,270,281,295,334,452,480,508,522,550,620,626,640,676,702,727,733,947,968,970 +0400_00347 20,37,81,112,116,134,151,170,272,300,347,385,393,405,473,477,487,508,549,550,585,725,727,840,897,898,922,948,968,1004 +0400_00348 20,31,68,94,96,112,134,211,222,252,278,285,349,456,465,487,503,508,550,563,626,727,850,881,910,928,968 +0400_00349 1,15,17,40,73,85,89,92,129,134,164,182,222,226,337,339,353,369,381,415,423,444,446,461,476,503,511,515,534,540,550,552,606,626,640,676,750,759,783,831,836,837,936,947,968,998,999,1019,1022 +0400_00350 20,62,89,94,96,107,113,134,145,153,207,231,244,270,285,341,349,366,380,421,425,440,449,481,487,508,512,516,520,522,530,550,588,602,626,656,673,702,727,739,807,887,901,940,968 +0400_00351 20,21,94,134,141,148,177,188,226,268,304,353,369,371,381,430,469,476,508,510,515,550,551,598,626,640,712,727,735,825,850,968 +0400_00352 20,21,94,134,141,148,177,188,226,268,304,353,369,371,381,430,469,476,508,510,515,550,551,598,626,640,712,727,735,825,850,968 +0400_00353 20,21,94,118,130,153,249,257,358,466,480,508,530,548,626,677,727,752,762,774,900,948 +0400_00354 20,31,68,94,96,134,211,237,366,456,487,508,550,626,727,847,928,968 +0400_00355 3,15,89,134,153,191,244,245,338,347,452,457,461,508,534,634,679,772,948,994,1022 +0400_00356 4,20,94,134,163,169,201,226,347,353,454,456,486,508,515,549,550,626,635,640,666,705,727,778,800,856,858,897,948,968,998,999 +0400_00357 44,48,74,105,134,220,317,366,367,405,406,408,422,479,515,532,596,599,662,686,744,787,795,797,948,968,1018 +0400_00358 18,20,94,128,137,153,159,270,366,391,439,480,497,501,508,516,530,556,584,626,727,734,752,778,803,871,918,927,976,1007 +0400_00359 2,20,94,144,153,202,207,298,305,373,480,502,508,601,626,672,727,767,802,811,948,997 +0400_00360 20,94,119,134,272,423,452,456,461,467,508,626,727,731,735,799,950,968 +0400_00361 20,47,54,96,114,134,145,153,167,207,239,243,245,263,270,299,314,326,385,405,419,421,432,441,487,508,512,536,545,550,576,585,601,616,626,647,653,670,675,707,727,852,889,894,895,914,935,948,968,994,1000 +0400_00362 14,20,94,107,118,128,141,145,153,157,186,207,226,231,250,257,270,284,285,366,387,403,427,480,481,508,516,530,566,626,627,635,673,690,692,727,739,757,871,917,927,984,997,1006 +0400_00363 20,62,96,134,145,153,249,270,341,421,429,440,446,481,487,508,522,550,588,702,727,874,901,968 +0400_00364 15,26,105,134,153,176,201,217,245,273,499,506,508,537,559,567,593,662,752,948,966,973,988,994 +0400_00365 36,72,134,278,349,508,550,620,626,640,662,676,712,733,825,850,897,947,964,968 +0400_00366 15,20,79,89,94,121,134,153,172,245,264,301,374,381,422,479,480,493,497,508,528,530,547,553,562,626,647,660,662,709,727,743,752,773,778,789,803,887,913,952,972,976,981,1003,1008,1023 +0400_00367 4,20,71,94,134,153,175,201,203,226,270,278,281,334,347,353,394,408,432,480,508,515,522,549,550,626,640,666,705,706,727,778,858,948,968 +0400_00368 36,75,134,317,370,403,405,422,479,486,511,523,559,580,609,662,691,748,750,787,828,852,905,915,927,948,960,968,989,1006,1015 +0400_00369 4,20,47,94,133,134,169,236,284,328,347,456,458,508,515,549,626,640,705,727,778,800,822,856,897,948,968 +0400_00370 20,26,37,48,77,84,89,94,96,101,128,134,141,145,153,167,180,207,233,245,276,295,297,303,327,338,406,421,422,444,481,485,487,492,499,508,516,524,550,575,581,589,601,611,626,647,648,677,727,767,773,794,817,843,853,876,917,948,968,1007 +0400_00371 20,30,91,94,134,153,185,198,207,231,261,339,436,480,508,511,530,626,680,727,752,773,802,948 +0400_00372 20,94,153,185,391,480,497,508,530,556,626,727,752,778,803,976 +0400_00373 20,29,94,134,169,298,454,456,487,508,515,550,586,596,619,626,640,676,727,781,792,897,898,968,1011 +0400_00374 20,62,94,96,128,134,145,153,163,270,366,421,439,480,487,501,508,516,522,550,551,588,626,666,702,727,782,807,871,887,901,927,968 +0400_00375 15,26,37,89,227,230,324,407,421,463,481,594,608,819,964,1012 +0400_00376 134,205,220,226,353,369,381,406,476,515,542,550,626,640,654,686,802,811,948,968 +0400_00377 105,119,131,134,153,166,184,207,211,220,221,240,245,253,262,310,326,367,390,394,399,400,403,405,411,423,467,489,495,506,508,515,524,525,532,538,576,582,585,596,607,615,616,626,647,658,662,668,697,704,710,746,841,874,892,919,928,934,948,968,1006,1018,1024 +0400_00378 20,96,107,134,153,248,272,341,372,383,389,429,440,479,481,487,495,503,508,516,522,550,603,654,662,684,714,727,762,778,786,797,812,893,896,968 +0400_00379 1,20,31,68,96,134,181,211,283,341,353,432,481,487,508,550,626,640,675,727,787,846,968 +0400_00380 20,60,62,93,94,96,134,141,145,153,207,210,230,251,265,270,300,347,352,417,421,427,459,479,480,481,487,508,511,516,517,549,550,558,588,626,635,667,673,727,739,840,863,916,917,948,952,968,989,999 +0400_00381 13,20,94,144,153,266,305,318,373,434,508,568,626,727,948,994 +0400_00382 20,22,31,68,94,96,121,128,134,153,182,211,220,256,270,359,367,374,431,480,487,500,508,516,550,626,644,727,748,847,871,906,913,927,948,968 +0400_00383 4,15,29,54,69,98,134,144,197,245,301,303,326,335,337,347,353,397,442,461,495,500,508,514,515,527,549,550,618,626,636,640,654,676,705,709,748,753,756,759,778,782,797,798,811,827,835,917,927,936,947,948,968,970 +0400_00384 52,67,95,119,134,153,245,326,419,452,461,464,508,547,626,638,640,642,652,717,776,803,863,869,899,948,968,993,994 +0400_00385 6,20,94,107,134,207,251,270,300,350,390,508,523,550,620,626,640,647,676,727,733,758,866,947,968,981 +0400_00386 4,6,20,94,101,134,186,195,198,211,347,408,456,487,508,549,550,626,689,705,727,778,781,892,948,968 +0400_00387 20,31,68,94,96,134,211,265,315,387,442,456,481,487,508,550,626,699,727,887,928,941,968,992 +0400_00388 62,96,134,145,153,167,187,270,278,311,421,487,508,516,550,588,606,668,743,804,811,850,908,968,970,981 +0400_00389 20,35,62,94,96,107,134,145,153,196,207,208,230,270,390,421,487,508,531,550,558,588,626,678,727,900,968,976,989 +0400_00390 20,72,94,134,141,177,188,261,304,469,508,510,550,551,620,626,640,676,712,720,727,733,741,763,825,850,947,968 +0400_00391 1,10,15,25,55,96,134,201,242,245,272,277,309,440,487,495,498,503,506,508,539,550,662,742,786,797,968,986 +0400_00392 20,64,96,134,135,141,153,182,196,207,272,310,347,372,383,389,407,408,479,481,487,491,503,505,508,544,550,603,635,654,662,663,714,727,762,763,778,786,797,812,863,893,896,907,948,951,968,989,994 +0400_00393 20,24,94,107,134,207,263,270,350,378,508,517,550,588,611,620,626,640,647,676,727,733,755,802,947,948,968 +0400_00394 96,134,159,251,272,298,319,383,389,479,487,503,536,550,626,640,647,654,662,714,762,786,797,896,897,968 +0400_00395 4,20,94,95,134,141,148,177,188,201,226,268,304,347,353,362,469,508,510,515,549,550,551,626,640,666,705,712,727,735,778,825,850,858,931,948,968,990,999 +0400_00396 8,20,89,94,134,153,245,260,264,350,374,386,391,460,473,480,484,488,497,508,530,547,553,556,613,626,662,704,727,728,752,778,803,860,948,976,981,1008 +0400_00397 20,39,47,49,94,107,153,167,207,508,516,527,602,623,626,655,673,727,739,762,797,802,842,948,960,987 +0400_00398 20,35,64,94,96,107,134,153,155,196,205,207,272,372,383,389,390,407,479,487,503,508,531,550,582,603,626,654,662,714,727,762,778,786,797,812,893,896,968,985,989 +0400_00399 20,39,49,94,107,153,196,207,390,439,447,508,527,531,626,727,749,802,948 +0400_00400 14,20,27,60,134,153,188,231,317,370,405,415,422,443,463,479,486,510,511,516,542,580,640,662,663,691,698,705,750,757,762,764,787,820,828,850,905,935,948,960,968,971,989,1001,1006 +0400_00401 20,64,94,96,107,134,153,167,207,272,310,333,347,372,375,383,389,407,479,487,503,508,516,550,602,603,626,654,662,673,714,727,739,762,778,786,797,812,893,896,948,960,968,989,1018 +0400_00402 20,64,94,96,107,134,153,167,207,272,310,333,347,372,375,383,389,407,479,487,503,508,516,550,602,603,626,654,662,673,714,727,739,762,778,786,797,812,893,896,948,960,968,989,1018 +0400_00403 20,62,94,96,107,134,145,153,167,207,210,230,251,270,310,407,421,487,508,516,550,558,588,602,626,673,727,739,762,781,797,842,948,960,968,989 +0400_00404 20,28,33,83,94,96,107,115,134,153,207,244,248,272,366,372,383,389,479,487,503,508,516,522,550,554,603,626,654,662,684,714,727,739,762,778,786,790,797,802,812,886,893,896,948,968,978,982 +0400_00405 20,104,107,134,153,155,199,257,260,270,272,330,333,347,360,372,383,421,425,479,505,508,515,516,522,541,549,550,591,595,633,654,662,704,727,762,778,786,797,812,813,833,843,896,940,948,960,968 +0400_00406 18,20,62,94,128,137,153,159,270,283,332,366,439,480,497,501,508,516,530,584,626,727,734,778,826,871,927,948,994,1020 +0400_00407 20,94,96,134,272,383,389,392,421,456,479,487,495,503,508,550,611,626,654,662,673,714,727,757,762,783,786,797,838,896,946,950,968 +0400_00408 20,94,107,134,153,199,248,260,330,333,334,347,372,383,421,479,480,505,508,515,522,541,549,550,591,626,654,662,684,692,694,727,762,778,797,812,833,887,896,948,953,968 +0400_00409 20,29,37,68,134,206,298,330,353,458,508,515,550,618,626,640,676,707,713,727,762,806,947,948,955,968 +0400_00410 17,62,134,260,266,347,425,505,515,549,590,626,640,676,699,778,813,948,950,968 +0400_00411 17,26,72,122,134,160,212,226,304,405,515,550,620,626,640,676,698,712,733,741,763,787,825,850,907,946,947,968 +0400_00412 134,138,180,242,417,453,505,508,550,620,626,637,640,657,676,733,771,792,947,950,968,989 +0400_00413 1,20,94,96,128,134,141,145,153,215,270,276,304,398,416,421,469,480,487,491,508,515,516,550,551,555,626,727,741,825,829,850,871,911,927,968,988,1010 +0400_00414 15,54,95,96,134,150,192,205,223,245,274,392,400,452,461,487,498,508,534,544,550,566,568,670,748,758,791,964,968,975,1001 +0400_00415 12,20,94,96,134,153,248,272,334,372,383,389,479,480,487,503,508,516,522,550,603,626,654,662,684,692,714,727,762,778,786,797,812,893,896,953,968 +0400_00416 96,134,153,272,326,342,372,383,389,408,479,487,503,522,550,603,626,654,662,666,675,714,762,778,786,797,812,813,853,893,896,940,968 +0400_00417 12,20,94,96,134,153,248,272,334,372,383,389,479,480,487,503,508,516,522,550,603,626,654,662,684,692,714,727,762,778,786,797,812,893,896,953,968 +0400_00418 15,16,17,26,93,134,245,263,326,328,335,353,379,438,461,500,508,515,529,592,602,626,640,648,661,676,683,722,748,750,752,759,794,797,798,807,827,835,918,922,935,947,968,970,1006,1007 +0400_00419 20,23,62,134,151,153,211,219,229,245,328,347,353,389,396,430,442,473,508,515,544,592,626,640,648,727,752,879,897,948,968,994,1011 +0400_00420 20,153,171,185,257,343,347,361,505,508,544,640,663,727,800,948,967,994 +0400_00421 15,51,53,63,67,80,96,117,134,153,155,181,206,207,227,229,235,265,292,346,347,390,392,408,487,516,550,577,580,616,626,649,657,705,725,739,764,779,781,790,800,802,813,897,928,935,947,948,968,1019 +0400_00422 4,20,134,151,163,201,226,300,347,353,481,484,486,508,515,549,550,626,635,640,666,705,727,778,800,840,858,873,881,897,948,968,1004,1023 +0400_00423 61,96,134,144,145,153,160,167,207,233,302,315,347,363,373,418,421,430,487,523,550,601,645,647,655,670,685,688,844,847,925,948,968 +0400_00424 20,29,94,134,141,148,177,188,204,268,304,405,469,487,508,510,515,550,551,586,626,640,676,727,781,792,825,829,833,850,887,968,995 +0400_00425 20,28,63,66,92,94,96,134,136,145,207,415,421,487,498,508,522,536,550,575,626,671,676,727,841,909,968 +0400_00426 20,134,151,153,176,201,219,347,394,481,505,508,544,550,617,635,663,665,699,716,727,736,862,878,887,897,945,948,968,994 +0400_00427 14,34,48,63,116,129,134,153,186,220,260,267,286,299,330,339,347,350,356,367,393,405,421,437,451,458,464,505,506,508,515,542,549,550,560,580,585,596,615,650,662,664,669,681,710,724,744,778,787,797,805,812,819,848,889,924,928,929,939,947,948,968 +0400_00428 15,26,51,57,89,91,115,150,172,227,306,481,499,535,572,594,608,618,670,787,819,925,948,1012 +0400_00429 84,89,96,106,134,159,175,215,234,245,260,273,311,373,487,503,506,508,550,638,662,786,796,797,804,836,908,948,968 +0400_00430 5,15,20,40,82,89,92,108,122,134,140,151,153,154,171,201,207,240,252,254,263,268,347,365,433,474,481,492,505,508,516,540,544,587,597,663,686,687,688,727,740,741,762,767,776,802,878,891,896,914,948,960,968,994 +0400_00431 1,15,64,69,92,95,96,134,136,144,150,153,160,206,215,255,261,272,309,382,439,461,487,498,542,550,554,555,569,600,654,655,670,714,726,742,763,813,842,844,847,850,851,902,948,968,984,997,1003,1012 +0400_00432 58,72,134,154,225,550,607,620,626,640,676,712,733,779,825,837,850,946,947,968 +0400_00433 49,67,73,89,153,170,194,207,256,259,262,311,326,327,330,346,347,369,390,435,461,491,538,562,576,580,626,660,697,704,719,787,791,797,802,874,891,936,950,974,979,982 +0400_00434 15,21,53,62,107,134,146,147,153,158,161,172,175,180,182,220,236,245,249,254,310,347,349,357,358,374,381,398,405,412,430,454,479,505,506,508,515,524,532,549,550,582,584,592,593,595,610,615,641,653,654,662,686,693,700,705,706,709,727,729,750,779,786,800,817,854,863,869,873,948,955,958,962,966,968,969,977,979,994,1000,1002,1018,1019 +0400_00435 20,68,94,134,170,181,226,260,300,311,347,353,421,440,456,490,496,505,508,515,549,550,626,640,727,742,778,806,812,928,948,968 +0400_00436 1,20,39,43,50,89,111,112,122,153,247,278,347,435,457,461,467,477,508,544,555,595,657,669,727,750,753,762,775,787,791,825,886,906,913,923,948,974,982,989 +0400_00437 38,67,71,91,134,178,202,205,220,223,245,289,298,306,352,367,368,371,405,455,494,506,508,515,551,553,582,613,648,655,662,663,727,948,950,968,981,1018 +0400_00438 20,26,37,67,73,80,89,96,97,129,134,144,153,196,199,245,254,260,300,301,339,343,347,348,375,381,410,439,456,460,487,504,505,508,516,524,525,543,549,550,551,574,612,641,655,658,666,670,677,727,733,762,773,778,787,812,844,846,847,886,941,948,955,968,972,980,982,985,1006 +0400_00439 2,4,74,112,123,134,144,151,153,182,207,214,228,255,268,270,281,288,306,307,320,327,335,347,377,378,420,430,482,515,522,549,550,568,572,647,670,700,705,706,707,709,711,738,778,786,802,835,844,863,871,884,909,916,941,948,968,990,999 +0400_00440 20,128,153,184,207,270,320,323,347,367,404,408,436,505,508,544,599,663,681,706,727,748,757,802,863,921,948,994 +0400_00441 20,94,153,391,480,497,508,530,556,626,662,727,752,778,803,918,976 +0400_00442 20,39,94,96,134,177,272,304,324,383,389,402,427,439,469,479,487,503,508,510,550,551,626,654,662,713,714,727,762,786,797,798,803,824,850,871,896,909,938,968 +0400_00443 20,53,61,62,73,89,92,96,105,114,123,130,134,138,144,145,151,153,168,206,220,236,242,243,254,255,270,300,301,347,349,380,391,417,421,430,432,433,453,455,487,506,508,515,526,544,549,550,562,566,583,587,588,590,637,638,657,662,670,674,709,718,726,727,746,749,750,781,840,844,858,863,874,879,931,948,968,989 +0400_00444 15,20,89,90,137,153,252,339,341,440,463,481,497,508,530,547,569,659,662,664,727,737,772,773,778,820,940,951,998,1008 +0400_00445 20,139,153,343,347,455,475,505,508,530,544,640,663,727,948,991,994,1019 +0400_00446 1,12,15,20,26,29,55,60,68,89,129,134,158,222,251,275,276,285,299,315,325,336,350,390,395,467,492,493,499,515,550,566,567,625,626,640,641,676,716,730,733,769,772,799,830,836,873,879,883,908,936,947,948,958,964,968,1008,1011,1022 +0400_00447 20,94,96,99,134,153,158,272,372,383,389,457,479,480,487,503,508,522,530,550,603,626,654,662,714,727,752,762,777,778,786,797,812,813,881,893,896,940,968 +0400_00448 20,62,124,138,140,153,171,207,272,283,306,338,347,358,370,387,423,434,497,508,511,526,530,536,556,575,627,640,700,727,748,755,778,781,826,827,833,888,916,918,919,948,994 +0400_00449 9,15,20,52,62,89,94,115,147,153,160,188,190,207,223,231,237,258,347,408,420,473,475,476,478,505,508,516,518,524,539,544,551,596,612,619,626,647,663,664,673,677,727,752,764,771,772,776,802,827,850,854,863,902,948,964,971,981,994,1007,1009,1014 +0400_00450 96,112,134,189,205,223,390,427,452,479,487,503,550,566,662,678,705,719,786,797,968 +0400_00451 23,51,80,96,101,134,139,145,147,153,167,181,182,187,207,220,221,231,318,336,347,360,367,379,408,421,487,500,516,523,550,580,601,647,649,705,748,782,802,812,948,957,968,979,998 +0400_00452 1,15,67,96,103,134,144,153,219,254,262,309,310,354,482,487,498,507,513,524,550,612,655,658,670,734,748,778,797,844,847,923,928,948,962,968,969,1006,1022 +0400_00453 9,11,15,34,67,88,89,91,96,111,113,134,144,145,153,175,195,210,214,218,236,237,328,372,373,410,411,421,454,473,487,524,550,619,626,678,767,772,784,785,788,843,908,954,968,994,999,1005 +0400_00454 15,26,35,47,71,89,134,143,144,153,170,171,189,196,206,233,239,244,245,256,260,265,282,286,320,341,347,350,352,353,425,435,461,467,488,499,508,523,524,526,534,538,545,549,580,594,603,618,621,626,651,656,658,670,689,696,704,707,711,713,717,719,744,763,771,780,799,812,819,853,855,859,863,869,883,885,894,895,903,906,916,936,937,938,947,948,949,961,964,970,973,974,981,987,990,994,1015 +0400_00455 20,96,134,153,248,251,272,291,300,347,372,383,389,437,479,487,503,508,516,522,549,550,603,640,654,662,684,714,727,755,762,778,786,797,812,893,896,906,948,968 +0400_00456 1,15,35,64,96,134,144,153,160,200,206,215,218,251,272,309,487,498,507,542,550,554,654,655,662,670,714,742,763,835,842,844,847,850,902,948,968,1003,1022 +0400_00457 5,15,20,21,25,26,89,117,120,134,148,153,161,165,177,214,222,245,255,285,288,302,308,315,326,351,357,358,399,406,408,490,492,499,500,508,513,566,572,574,579,585,603,614,626,635,647,656,727,735,742,763,772,855,863,898,926,936,948,968,973,981,988,1014,1022 +0400_00458 14,20,62,69,94,107,110,118,128,141,145,153,159,207,231,242,250,257,270,274,283,284,285,327,342,354,363,366,380,403,440,474,480,481,508,516,530,556,626,627,635,673,680,690,692,727,739,755,757,778,826,871,878,915,917,923,927,948,984,994 +0400_00459 20,94,96,134,141,145,177,188,304,421,469,487,491,508,510,550,551,626,720,727,741,825,829,850,911,968,1010 +0400_00460 14,20,94,96,134,136,153,272,372,383,389,479,480,487,503,508,522,530,550,603,605,626,654,662,666,714,727,752,762,778,786,797,812,813,893,896,914,940,968,976 +0400_00461 20,94,153,391,480,497,508,530,556,626,662,727,752,778,803,918,976 +0400_00462 20,45,62,85,94,96,134,145,153,178,199,270,312,354,421,480,487,497,508,530,550,588,626,727,752,778,786,803,851,968,976,977 +0400_00463 4,41,60,75,81,96,112,134,181,222,252,278,304,347,408,434,487,508,514,549,550,627,648,669,705,778,850,881,919,948,968,980,983 +0400_00464 5,15,19,20,21,25,26,89,107,117,134,148,153,165,214,222,245,255,267,269,285,288,308,311,315,326,343,351,357,361,399,401,408,450,490,492,499,503,508,513,517,558,566,580,603,614,626,647,656,727,742,744,772,819,836,840,855,898,900,926,936,948,968,996,1014,1022 +0400_00465 20,88,94,153,326,391,411,480,497,508,530,556,626,662,666,727,752,778,803,918,942,976 +0400_00466 7,17,20,62,74,95,133,134,146,153,172,198,220,226,227,236,270,343,360,430,461,498,508,516,522,532,539,542,550,551,553,643,686,727,751,772,778,826,869,879,948,968,994 +0400_00467 20,84,93,96,134,145,151,153,167,188,207,212,213,247,275,319,347,363,387,394,395,405,421,487,505,508,524,544,548,550,601,606,647,663,704,727,741,747,771,785,786,802,808,878,925,948,968,994 +0400_00468 20,62,94,107,153,196,207,225,231,269,283,329,390,411,454,508,531,556,626,707,727,755,778,826,948,994,1022 +0400_00469 15,40,67,75,89,96,97,125,134,153,174,175,189,191,196,197,220,237,242,254,263,308,316,329,349,392,425,439,443,462,468,473,482,487,515,524,548,550,560,577,594,612,658,666,686,694,719,726,739,772,773,835,836,846,868,872,915,929,948,954,956,960,964,968,985,1006,1008,1015 +0400_00470 20,39,96,134,153,248,272,343,347,372,383,387,389,437,449,479,487,503,505,508,516,522,544,550,566,603,640,654,662,663,684,714,727,762,778,786,797,812,893,896,906,948,968,994 +0400_00471 18,20,62,94,128,137,153,159,270,283,366,439,480,497,501,508,516,530,556,584,626,727,734,755,778,781,826,871,918,927,948,994,1007 +0400_00472 20,62,124,138,140,153,171,207,272,283,306,338,347,358,370,387,423,434,497,508,511,526,530,536,556,575,627,640,662,700,727,748,755,778,781,826,827,833,888,916,918,919,948,994 +0400_00473 20,62,134,138,151,153,219,229,245,265,347,394,430,473,508,544,550,592,620,626,635,640,665,676,727,733,879,897,947,948,966,968,994 +0400_00474 4,9,20,53,70,84,89,95,96,105,113,134,138,151,168,176,220,234,254,300,304,347,391,417,433,453,487,506,508,549,550,657,662,718,726,727,746,750,775,819,840,908,931,940,948,968,989,1015 +0400_00475 20,68,94,134,137,182,211,220,322,328,367,456,487,508,535,550,565,626,640,698,702,727,781,849,928,934,948,968 +0400_00476 7,15,19,20,21,25,26,89,107,117,134,148,153,214,222,245,255,267,269,285,293,308,315,326,338,342,343,351,357,399,401,406,427,492,494,499,506,508,510,513,517,558,566,603,617,618,626,633,698,727,742,772,819,821,836,840,841,847,866,898,936,948,968,995,996,1021,1022 +0400_00477 5,15,19,20,21,25,26,89,107,117,134,141,148,153,165,182,214,222,245,255,267,269,285,288,308,311,315,326,343,347,351,357,372,399,401,408,421,450,492,499,503,508,513,517,544,558,566,580,602,603,626,647,656,727,742,744,746,762,767,772,819,836,840,855,886,898,900,928,936,948,968,989,996,1014,1022 +0400_00478 5,7,14,15,20,21,25,26,45,49,88,89,117,134,148,153,165,214,222,236,245,255,285,288,300,308,315,326,351,357,363,399,408,490,492,499,508,513,547,566,603,614,626,647,656,671,727,742,772,782,816,825,855,898,926,930,948,949,968,1014,1022,1024 +0400_00479 17,20,21,44,51,96,130,134,155,164,220,347,360,367,370,447,476,487,508,515,520,550,569,576,616,671,689,705,725,727,739,744,762,828,886,946,948,968,993 +0400_00480 20,22,94,96,107,134,145,153,167,207,263,298,365,369,378,390,421,434,487,508,515,516,517,550,555,626,647,649,727,777,781,802,848,897,898,903,948,962,968,1006,1011 diff --git a/processed_data/0400/0400_fingerprints_ecfp6_isomeric_success.tsv b/processed_data/0400/0400_fingerprints_ecfp6_isomeric_success.tsv new file mode 100644 index 000000000..a5126982a --- /dev/null +++ b/processed_data/0400/0400_fingerprints_ecfp6_isomeric_success.tsv @@ -0,0 +1,481 @@ +id bits.on +0400_00001 15,73,81,89,116,134,175,183,237,272,298,371,380,385,393,405,419,487,524,543,550,585,620,651,666,683,686,725,752,772,928,929,937,948,968 +0400_00002 21,22,77,153,346,360,361,436,477,480,481,516,527,700,778,800,869,913 +0400_00003 21,22,77,153,346,360,436,481,516,527,700,778,800,869,913 +0400_00004 21,22,77,118,153,346,360,361,424,436,480,481,516,527,700,778,800,869,880,913 +0400_00005 20,21,22,77,153,169,172,250,270,272,346,360,361,371,436,477,480,481,508,516,527,632,633,643,700,727,762,778,800,869,913,948,960 +0400_00006 77,153,436,481,708,778,913 +0400_00007 77,88,115,117,134,153,195,356,387,395,405,479,481,545,662,669,786,787,913,968 +0400_00008 77,153,424,436,481,646,778,913 +0400_00009 77,153,241,424,436,481,556,778,864,913 +0400_00010 20,35,77,134,153,247,273,319,356,387,395,405,481,524,576,686,786,862,913,925,947,948,968,986 +0400_00011 88,117,134,141,153,195,207,326,365,387,395,405,423,479,481,557,576,625,626,662,787,819,866,867,960,968,989 +0400_00012 20,77,94,107,141,153,166,207,217,221,231,301,334,390,481,508,626,727,776,779,789,849,861,969,1020 +0400_00013 20,77,94,107,141,153,207,217,225,231,409,424,436,458,481,508,545,626,727,771,776,778,789,913,929 +0400_00014 20,77,94,107,141,153,207,217,231,235,436,481,508,545,626,688,727,771,776,778,789,877,913 +0400_00015 20,21,77,94,104,107,141,153,207,481,508,626,727,776,789,849 +0400_00016 20,77,94,107,141,153,207,231,301,343,436,481,508,509,605,626,643,702,727,778,836,877,913 +0400_00017 19,20,65,88,94,107,117,127,134,141,153,195,207,387,395,405,479,481,508,562,626,662,727,776,787,789,866,968,989,1022 +0400_00018 5,20,21,22,56,77,88,94,107,117,134,153,195,207,281,338,366,387,395,405,468,479,481,508,516,530,611,626,655,662,668,727,739,757,787,806,829,866,913,950,968,989 +0400_00019 19,20,138,141,153,202,207,225,231,269,387,438,481,508,547,606,688,700,713,718,727,771,776,778,813,833,919,932,948 +0400_00020 19,20,94,107,134,141,153,207,213,247,319,326,387,395,405,481,486,508,524,576,626,686,705,727,741,776,789,925,947,948,968,986,989 +0400_00021 72,85,89,153,166,179,187,229,232,311,326,442,461,481,553,626,647,651,687,719,743,746,830,839,936,967,974 +0400_00022 72,85,89,153,166,187,311,326,351,442,461,481,553,626,647,687,719,743,746,757,830,839,893,917,936,967,974 +0400_00023 72,85,89,107,153,166,187,222,311,326,351,442,461,481,626,637,647,687,715,719,743,746,757,830,893,936,974 +0400_00024 20,93,94,107,141,153,202,207,217,231,259,261,341,463,481,508,545,626,642,659,698,704,727,756,771,776,778,789,833,915 +0400_00025 20,94,107,141,153,165,207,217,231,481,508,515,545,626,727,771,776,778,789,982 +0400_00026 20,94,128,141,153,186,207,257,270,371,387,478,480,481,508,516,533,626,692,727,776,812,871,872,917,927,941,1006 +0400_00027 21,22,59,152,153,259,326,360,516,626,666,932 +0400_00028 20,77,94,153,281,480,481,508,530,613,626,727,752,913 +0400_00029 20,34,45,94,107,141,146,153,168,197,207,217,231,236,255,481,508,522,626,675,727,743,776,789,875,889,948,1009 +0400_00030 20,33,63,77,94,95,128,153,270,366,439,480,481,501,508,516,626,649,727,871,927,1019 +0400_00031 57,72,76,89,109,153,166,173,177,187,266,347,351,442,461,481,508,553,555,588,626,634,647,687,692,719,743,763,830,839,917,936,954,963,967,974,982 +0400_00032 153,326,626,666,700,718,833,916,919,932,948 +0400_00033 57,77,153,207,240,389,481,508,626,692,757,913,936,954 +0400_00034 20,94,107,141,153,207,209,242,293,379,383,481,508,552,626,727,776,789,846,915,999 +0400_00035 20,75,94,107,141,153,207,217,225,231,259,261,341,409,481,508,545,626,659,698,704,715,727,756,771,776,778,789,812,833,915,940 +0400_00036 20,52,69,94,107,126,141,153,206,207,217,231,242,310,363,379,409,481,508,540,626,682,727,776,789,915,923,930,969 +0400_00037 6,29,77,102,134,146,152,153,171,182,195,220,234,264,326,328,330,387,393,405,420,481,580,596,605,626,640,708,719,746,948,968 +0400_00038 20,94,107,141,153,207,326,455,481,508,576,626,727,776,789,963 +0400_00039 15,20,94,107,141,153,176,207,302,323,326,346,390,481,508,533,538,562,576,616,626,701,727,734,815,926 +0400_00040 20,94,128,153,480,508,516,626,727,802,897,909,927,948,998 +0400_00041 20,94,107,116,141,153,207,340,341,353,440,481,508,511,626,727,776,779,789 +0400_00042 35,43,70,72,86,89,134,139,146,153,166,177,215,217,236,297,347,351,442,461,481,508,555,573,608,609,626,662,687,719,777,872,917,936,963,974,994 +0400_00043 57,77,153,163,266,347,430,442,481,508,588,626,636,692,763,913,954,981 +0400_00044 89,562,626,719,936,962 +0400_00045 14,77,145,153,262,451,481,508,591,626,842,913,972 +0400_00046 57,153,266,347,378,430,508,540,566,588,600,626,692,700,718,763,833,919,932,948,954,981,994 +0400_00047 20,94,105,107,113,141,153,207,210,217,231,246,341,440,481,508,530,583,626,727,776,789,940 +0400_00048 20,94,107,141,207,383,481,508,626,634,727,802,948 +0400_00049 4,20,94,107,116,134,141,153,207,480,481,508,511,626,727,743,776,789 +0400_00050 45,77,92,139,146,153,236,413,481,508,609,626,913 +0400_00051 20,94,107,141,207,481,508,551,626,727,802,948,964 +0400_00052 15,20,32,33,89,94,194,216,438,508,560,626,645,662,677,727,742,776,818,936,964 +0400_00053 20,74,94,107,141,146,207,228,338,365,390,481,508,626,727,802,948 +0400_00054 20,94,107,141,153,207,217,231,326,348,481,508,566,626,666,727,776,789,890 +0400_00055 20,138,153,207,266,387,390,434,508,511,526,575,615,626,627,682,700,707,725,727,779,833,919,932,948 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20,35,43,85,89,94,153,187,263,311,326,349,351,442,461,474,492,508,516,626,643,647,687,719,727,743,757,762,790,822,936,948,960,974 +0400_00136 1,26,39,60,85,87,89,94,139,153,162,174,183,270,287,311,313,326,347,351,385,402,410,442,461,464,486,496,499,523,551,557,562,626,689,719,743,753,829,868,936,974,1015 +0400_00137 63,67,94,134,143,199,317,319,360,363,405,422,458,479,515,517,524,550,576,600,614,662,666,675,686,693,787,948,968,982,984,1017 +0400_00138 15,85,89,153,180,217,311,326,351,413,442,461,462,542,545,548,622,626,631,711,719,733,782,858,936 +0400_00139 20,128,138,153,171,207,224,272,280,347,387,434,497,508,511,526,575,627,654,700,727,733,762,827,833,886,919,948,993,1019 +0400_00140 15,20,26,39,89,94,187,193,213,502,508,548,570,599,626,675,719,727,819,855,936,974,976 +0400_00141 20,66,69,94,107,115,134,141,153,207,242,271,379,409,480,481,508,626,674,727,776,789,908,909,915,969 +0400_00142 15,28,77,89,134,177,237,245,252,481,508,544,687,772,773,847,924 +0400_00143 20,94,134,169,239,245,385,405,456,508,550,585,626,727,739,798,897,914,931,947,968 +0400_00144 36,134,166,260,278,347,349,505,508,549,550,666,712,778,812,825,850,897,948,964,968,980,1013 +0400_00145 20,77,94,107,153,167,180,207,225,231,424,436,458,481,504,508,512,516,602,613,626,637,673,727,739,762,778,797,897,913,948,960 +0400_00146 77,134,153,207,254,270,278,279,326,350,390,481,550,620,626,629,640,647,676,733,810,813,849,947,968 +0400_00147 20,44,57,71,72,75,89,123,134,138,153,173,177,235,276,297,341,347,351,359,406,432,442,443,461,481,487,508,528,550,555,612,626,627,669,692,719,721,727,745,763,769,795,810,841,842,843,850,854,871,877,881,897,898,899,918,936,954,968,974,1005 +0400_00148 20,140,153,218,288,307,347,430,508,544,600,700,718,727,762,833,840,886,919,932,948,989 +0400_00149 20,94,107,118,141,153,186,207,231,250,387,396,481,508,535,607,626,635,656,727 +0400_00150 20,77,93,94,153,262,424,436,480,481,497,508,530,626,727,752,778,803,913,976 +0400_00151 20,77,118,153,270,272,360,364,424,436,480,481,508,516,630,632,633,643,727,762,778,913,948,960 +0400_00152 34,134,153,154,207,224,226,227,279,350,353,369,381,390,476,515,516,539,550,626,640,647,658,659,802,867,904,906,934,940,948,968,998 +0400_00153 35,83,134,173,220,245,248,317,374,385,405,421,422,481,506,508,557,622,662,668,686,738,887,948,958,968 +0400_00154 70,85,89,115,134,139,146,153,201,245,252,269,311,326,338,379,403,405,422,442,452,459,460,461,465,480,481,508,510,523,524,525,539,560,596,615,626,657,716,765,773,816,833,852,868,887,919,920,928,952,968,974,1009,1012 +0400_00155 24,57,85,89,134,139,153,167,212,245,274,281,287,311,326,347,384,387,401,405,432,442,452,460,461,465,467,481,508,523,524,548,560,588,596,599,615,626,631,657,660,681,692,716,719,749,761,765,833,835,887,928,936,952,954,968,974 +0400_00156 20,94,128,153,163,278,480,508,516,528,626,727,767,804,811,850,927,970 +0400_00157 20,56,94,107,153,207,263,279,293,341,353,440,481,508,511,516,626,647,655,727,737,739,762,797,948,960,981 +0400_00158 10,15,20,39,89,94,134,199,201,217,245,264,331,411,462,506,508,540,553,560,617,626,662,677,707,712,727,981,1022 +0400_00159 20,31,86,94,134,137,223,245,351,456,489,506,508,513,626,662,672,727,731,766,866,928,930,968,971,981,997 +0400_00160 25,134,146,172,192,236,280,508,532,550,609,620,626,640,676,733,947,968,971,972 +0400_00161 62,134,317,344,370,405,422,479,481,486,511,580,662,678,690,691,729,750,787,806,828,887,905,944,960,968,989,1006 +0400_00162 85,89,134,139,153,159,197,212,245,274,311,326,351,387,390,401,405,442,452,460,461,465,481,508,523,524,560,596,615,626,631,657,681,710,716,719,743,765,807,833,887,928,936,952,968,974 +0400_00163 15,35,57,89,109,127,128,134,139,153,173,245,266,283,314,346,347,405,413,442,452,460,461,465,481,508,523,524,555,560,588,596,615,626,657,687,692,716,743,763,765,814,816,824,833,887,894,924,928,932,936,952,954,964,968,974,980 +0400_00164 20,34,57,76,89,109,134,139,153,159,173,177,197,212,266,319,321,341,342,347,351,384,387,401,405,422,432,442,461,481,508,524,555,578,588,626,652,678,692,719,727,740,743,746,763,783,842,874,887,936,954,968,974,975,980,987,997 +0400_00165 20,94,153,259,261,341,480,481,488,508,530,563,626,659,698,704,727,752,756,778,833,914,915,976,1020 +0400_00166 20,94,128,153,270,272,480,508,516,626,641,724,727,762,871,927,948,960 +0400_00167 20,47,74,94,96,134,392,405,437,456,487,508,550,580,585,605,626,670,681,727,839,855,968 +0400_00168 15,20,32,89,94,199,233,237,262,276,404,411,427,438,473,508,626,662,677,727,772,876,889,924 +0400_00169 20,94,134,160,177,195,252,304,366,387,395,405,445,469,479,508,510,551,611,626,662,727,787,850,968,973 +0400_00170 4,57,77,127,134,153,201,207,226,259,286,291,305,308,347,350,353,390,481,515,549,550,619,626,640,647,666,705,778,787,814,849,858,948,968,991 +0400_00171 2,15,134,201,226,233,245,350,424,506,508,553,559,569,628,662,723,766,981,1022 +0400_00172 134,169,189,245,251,390,403,452,479,506,508,662,663,675,766,837,968,981,997 +0400_00173 20,56,94,107,134,153,207,263,480,508,511,516,564,626,647,655,672,727,739,762,797,857,948,960,981 +0400_00174 20,47,51,67,71,94,134,169,213,226,265,353,454,456,481,508,515,519,550,626,635,640,727,887,897,954,968,998 +0400_00175 20,94,107,141,153,188,206,207,217,231,310,363,423,481,508,581,626,727,776,789,881,915,948,992,1015 +0400_00176 20,81,94,116,134,169,170,272,385,393,405,456,487,508,550,585,619,626,725,727,897,898,922,968,1000 +0400_00177 20,94,107,141,153,188,206,207,217,231,310,363,423,481,508,581,626,727,776,789,881,915,948,992,1015 +0400_00178 19,20,91,93,94,107,134,141,153,207,226,262,270,281,353,369,381,476,481,482,508,515,528,550,601,604,626,640,727,776,789,808,968,977,989 +0400_00179 15,31,35,85,89,127,134,139,153,245,283,311,314,326,346,405,413,430,442,452,460,461,465,481,508,523,524,560,596,615,626,657,716,742,765,814,824,833,887,894,924,928,936,952,964,968,974,980 +0400_00180 57,67,76,77,89,109,132,134,137,139,145,153,159,168,173,177,197,209,212,245,266,304,315,317,319,347,351,387,401,405,422,436,442,461,479,486,508,524,544,555,582,588,614,626,631,662,692,699,704,719,743,763,783,787,804,836,866,874,936,954,968,974,980,997 +0400_00181 2,3,17,20,94,95,134,169,227,295,298,449,456,458,481,508,515,560,626,640,676,716,727,887,897,968 +0400_00182 20,68,94,134,211,255,313,321,353,405,430,456,487,508,549,550,580,585,605,626,628,630,725,727,928,968,981,1007 +0400_00183 15,57,89,109,127,128,134,139,153,167,169,173,236,245,266,277,283,314,347,413,434,440,442,452,461,506,508,524,555,569,588,620,626,657,662,687,692,743,763,764,766,806,814,816,824,932,936,952,954,964,968,974,980 +0400_00184 77,134,145,153,181,226,262,270,281,353,356,369,381,476,481,515,550,601,626,640,711,740,786,913,968 +0400_00185 20,21,82,94,107,141,153,203,207,217,231,261,347,430,475,480,481,485,508,530,544,545,626,640,727,752,776,789,797,850,950,1019,1022 +0400_00186 134,154,245,308,317,405,422,479,508,509,512,517,582,662,743,755,787,834,866,948,968,984,1013 +0400_00187 20,81,116,123,134,170,272,341,385,393,405,432,481,487,508,550,585,725,727,850,880,897,898,922,968 +0400_00188 57,76,89,96,103,109,125,132,134,139,153,159,164,173,177,197,212,223,245,266,307,319,337,347,351,368,387,388,401,405,422,442,461,506,508,524,555,582,585,588,626,631,645,662,692,696,719,727,731,743,763,783,848,867,874,936,954,968,974,980,981,990,997,1007 +0400_00189 75,96,134,265,283,315,353,372,481,487,519,550,626,640,675,699,887,968 +0400_00190 20,94,112,144,153,266,298,305,373,434,480,508,626,727,767,778,915,993 +0400_00191 20,94,134,245,298,335,454,456,479,504,506,508,554,582,611,626,662,720,727,783,837,896,937,946,949,968,981 +0400_00192 15,44,102,134,151,152,153,182,195,220,234,264,326,328,387,393,405,420,475,580,596,605,626,640,708,719,746,920,948,968 +0400_00193 20,68,94,134,170,181,201,226,299,353,456,481,496,508,515,550,626,640,659,667,674,716,727,861,887,896,928,968 +0400_00194 10,20,68,94,134,211,265,293,322,328,431,433,456,481,487,508,550,626,640,699,727,781,849,858,872,887,928,968 +0400_00195 15,20,89,94,106,134,163,201,245,264,474,508,527,554,584,590,626,662,677,727,772,1022 +0400_00196 15,20,33,35,89,94,134,201,245,248,264,422,508,554,626,645,662,677,727,737,772,1022 +0400_00197 15,19,56,57,65,89,109,127,128,134,139,153,172,173,266,283,314,319,347,405,413,422,436,442,461,480,481,486,508,524,525,555,558,566,580,588,625,626,629,678,687,690,692,717,728,743,755,763,781,783,794,814,816,824,887,932,936,954,960,964,968,974,975,980,1021 +0400_00198 15,20,80,89,94,134,199,201,245,264,411,429,508,554,626,662,677,727,772,842,954,1022 +0400_00199 20,56,94,105,107,128,129,131,141,153,207,217,231,254,257,270,365,366,375,399,480,481,508,516,530,583,612,626,674,692,727,739,757,776,789,812,829,871,917,927,947,948,994 +0400_00200 20,34,85,89,134,139,153,159,197,212,311,319,321,326,341,342,351,384,387,390,401,405,422,432,442,461,481,508,524,578,626,652,678,710,719,727,740,743,746,783,842,887,936,968,974,975,987 +0400_00201 1,15,32,56,65,74,89,133,134,137,175,184,194,233,260,268,325,353,369,398,400,409,419,515,626,633,640,642,662,828,880,908,948,968,1006,1022 +0400_00202 15,134,201,245,439,486,506,508,524,526,650,662,680,686,727,806,849,948 +0400_00203 20,94,107,153,167,207,231,247,261,349,383,480,508,512,516,530,536,602,613,626,673,727,739,752,762,797,948,960 +0400_00204 19,20,40,94,107,134,141,153,207,270,281,481,482,508,528,550,558,620,626,640,676,727,733,747,776,789,819,947,968,970,989 +0400_00205 85,89,134,139,153,159,167,169,197,212,227,236,245,277,285,311,326,351,361,387,390,401,434,442,452,461,506,508,524,569,626,630,657,662,710,719,743,766,806,936,952,968,974 +0400_00206 19,56,65,85,89,100,134,139,146,153,172,209,212,252,269,292,299,311,319,326,379,387,402,405,422,436,442,459,461,481,486,499,508,524,525,539,558,566,580,625,626,629,653,678,690,728,753,755,783,816,868,875,887,920,960,968,974,975,990,1009 +0400_00207 85,134,268,317,366,385,393,405,408,422,479,486,511,580,581,662,691,741,772,787,796,797,905,968,994 +0400_00208 20,94,128,153,215,270,294,366,439,480,501,508,516,548,626,693,727,871,927,944,948,994 +0400_00209 49,77,134,153,178,181,270,281,356,481,550,620,626,640,676,733,749,786,817,913,947,968,970 +0400_00210 19,20,51,52,56,65,69,81,89,94,107,121,134,139,141,153,155,159,172,197,206,207,212,217,231,310,319,351,363,387,401,405,417,422,436,442,461,481,486,508,524,525,540,558,566,580,621,625,626,629,653,658,678,690,701,711,719,727,728,755,776,783,789,819,887,915,935,936,960,968,974,975,990,1017 +0400_00211 15,73,81,89,115,116,126,134,149,245,272,332,351,380,385,391,393,405,419,454,482,487,508,524,550,585,683,686,706,725,743,772,898,905,948,968,1022 +0400_00212 20,21,94,153,337,480,508,530,626,727,752 +0400_00213 38,48,64,88,103,134,245,274,289,394,405,424,449,481,506,508,511,580,582,585,605,609,615,617,640,662,726,821,860,866,887,889,937,943,968 +0400_00214 20,81,94,116,128,134,153,170,197,206,256,270,272,359,374,382,385,393,405,425,445,480,487,508,516,550,585,626,680,725,727,871,897,898,922,927,968 +0400_00215 13,15,20,22,38,56,88,89,100,117,134,150,153,170,175,190,195,201,207,211,213,237,245,264,307,331,341,347,371,384,387,391,395,397,405,411,415,429,479,481,508,516,524,554,611,615,645,646,662,727,739,749,772,787,814,835,842,866,914,942,968,984,989,1009,1022 +0400_00216 15,57,89,109,127,128,134,139,153,173,185,220,245,266,283,301,303,314,340,347,379,413,442,461,477,506,508,524,533,555,569,575,582,588,626,638,649,662,671,675,687,692,743,763,806,814,816,824,874,918,932,936,948,954,964,968,974,980 +0400_00217 20,94,107,207,247,370,508,516,626,657,686,727,739,762,797,802,948,960,973 +0400_00218 25,96,134,146,188,211,236,265,315,481,487,492,505,508,545,550,551,609,626,699,734,873,887,968 +0400_00219 49,134,153,178,226,270,281,360,440,443,516,550,620,626,640,676,697,733,786,802,812,894,947,948,968,970,998 +0400_00220 20,39,49,94,107,141,153,171,207,266,481,508,527,545,626,727,776,789,802,948 +0400_00221 20,84,94,107,141,145,153,207,228,242,254,294,365,481,508,598,626,727,802,948,994 +0400_00222 20,81,116,134,170,272,374,382,385,387,393,405,487,508,516,550,570,585,654,680,690,725,727,764,897,898,922,948,968,998 +0400_00223 49,117,134,144,153,178,270,281,335,533,550,620,626,632,640,655,670,676,721,733,786,844,847,947,948,968,970 +0400_00224 20,124,138,153,171,207,272,282,294,347,362,387,423,434,497,508,511,526,536,575,627,640,700,727,776,827,833,888,916,919,948,994,1022 +0400_00225 20,94,126,153,257,276,370,469,480,486,498,508,601,625,626,719,727,805,850,874,904,1011 +0400_00226 15,31,85,89,127,134,139,153,167,169,236,245,277,283,311,314,326,413,430,434,440,442,452,461,506,508,524,569,620,626,657,662,742,764,766,806,814,824,936,952,964,968,974,980 +0400_00227 19,56,65,85,89,134,139,153,155,159,172,197,212,311,319,326,351,387,390,401,405,422,436,442,461,481,486,524,525,558,566,580,625,626,629,653,678,690,710,719,728,743,755,783,887,935,936,960,968,974,975,990 +0400_00228 20,55,94,107,141,207,270,508,626,727,802,948 +0400_00229 15,47,89,134,226,245,260,294,467,506,508,604,662,675,709,723,776,779,789,836,874,948,981,1020 +0400_00230 20,94,134,169,211,328,353,396,456,458,508,515,592,626,640,648,660,727,752,897,930,968 +0400_00231 4,49,64,67,103,129,132,134,136,153,163,165,168,175,207,231,245,309,317,319,326,337,348,405,422,438,481,482,506,508,524,554,556,570,575,576,582,615,626,631,662,736,830,860,868,887,889,940,950,968 +0400_00232 14,119,134,220,245,298,424,449,454,479,506,508,575,582,649,662,727,837,896,937,948,968,981 +0400_00233 20,39,49,94,107,141,153,171,207,266,481,508,527,545,626,727,776,789,802,948 +0400_00234 20,94,107,153,196,207,231,329,390,480,508,509,530,531,626,707,727,752,778,787,884,892,976,1022 +0400_00235 20,94,100,144,153,193,258,298,373,480,504,508,626,727,767,837,948,977 +0400_00236 29,50,77,134,142,153,293,354,356,372,383,465,479,481,515,522,541,550,615,626,640,654,662,676,762,778,786,797,812,813,833,849,893,896,913,940,947,968,974 +0400_00237 20,68,94,96,98,134,155,183,242,258,295,360,386,405,439,452,456,477,487,494,508,550,568,580,585,616,626,684,725,727,776,928,936,968,970,1012 +0400_00238 20,29,33,85,89,90,94,107,121,153,168,179,187,207,263,265,267,311,326,347,432,442,461,467,474,492,508,516,522,622,626,632,634,647,654,687,719,727,743,762,802,822,936,948,960,974 +0400_00239 64,67,85,89,120,129,132,134,139,145,153,159,163,168,197,209,212,245,304,309,311,319,326,337,351,387,390,401,405,422,442,461,481,486,506,508,524,582,615,626,631,662,669,710,719,722,743,783,792,860,868,887,889,936,968,974,1004 +0400_00240 20,94,107,134,153,207,390,480,493,508,511,626,676,727,784,795,976 +0400_00241 67,77,85,89,132,134,137,139,145,153,159,168,197,209,212,245,304,311,315,317,319,326,351,387,390,401,405,422,436,442,461,479,486,508,524,544,582,614,626,631,662,699,704,710,719,743,783,787,804,836,866,936,968,974 +0400_00242 10,108,134,189,245,311,346,394,416,452,479,485,508,662,744,766,968,1022 +0400_00243 73,134,153,283,328,353,487,521,546,550,592,626,640,781,968 +0400_00244 20,94,153,270,272,360,409,480,508,516,517,530,626,632,633,643,727,730,752,762,778,948,960,976,990 +0400_00245 15,19,56,65,89,134,139,146,152,155,168,172,212,251,252,267,269,288,318,319,369,401,405,422,427,436,461,481,486,508,524,525,539,540,547,557,558,566,580,625,626,629,653,678,690,691,711,719,728,741,747,754,755,769,783,816,817,887,936,960,968,974,975,979,990,1009 +0400_00246 20,62,94,107,141,153,206,207,217,231,481,508,529,545,626,727,771,776,778,789,826,948,994,1017 +0400_00247 6,20,94,108,134,146,194,245,289,420,436,443,452,456,479,498,508,523,626,662,727,731,766,799,896,968 +0400_00248 20,41,94,107,141,153,207,228,254,326,365,481,490,508,626,727,802,835,875,948,994 +0400_00249 6,20,80,94,101,102,106,134,153,220,234,264,326,328,387,393,405,420,456,508,552,580,605,626,640,646,674,685,708,719,727,737,845,948,968 +0400_00250 20,29,50,52,64,94,107,118,134,141,153,207,322,354,372,383,479,481,506,508,515,522,541,550,626,635,640,654,662,676,727,762,778,797,812,833,849,893,896,921,947,951,968,974,989 +0400_00251 3,15,26,134,222,245,286,298,314,368,385,461,498,499,508,626,701,765,788,819,855,912,948,973,1012 +0400_00252 62,77,96,134,145,153,171,191,270,400,421,481,487,550,588,968,1019 +0400_00253 15,48,64,67,89,120,129,132,134,139,145,146,152,163,168,212,245,252,267,269,288,304,309,318,319,337,369,401,405,422,427,461,481,486,506,508,524,525,539,540,547,557,582,615,626,631,662,669,691,711,719,722,741,747,754,769,783,792,816,817,860,868,887,889,936,968,974,979,1004,1009 +0400_00254 3,15,26,134,222,245,298,385,461,498,499,508,626,701,704,765,783,788,819,855,912,948,973,1012 +0400_00255 4,77,134,145,153,175,181,201,226,270,281,337,347,353,356,369,408,481,515,549,550,571,626,640,666,705,706,711,778,786,858,913,948,968 +0400_00256 20,24,48,134,153,176,201,222,270,285,297,305,360,374,444,445,481,508,516,550,553,585,605,617,635,652,670,716,727,844,852,862,873,887,897,903,948,968,987,994 +0400_00257 77,96,134,145,153,167,207,286,364,390,421,481,487,522,550,601,626,647,755,787,849,968,987,991 +0400_00258 15,19,20,89,97,134,153,184,214,244,245,247,319,354,387,395,405,461,508,522,524,532,548,576,636,686,701,711,763,780,896,906,908,925,947,948,955,959,968,986,994,1012 +0400_00259 85,89,96,103,125,132,134,139,153,159,164,197,212,223,245,307,311,319,326,337,351,368,387,388,390,401,405,422,442,461,506,508,524,582,585,626,631,645,662,696,710,719,727,731,743,783,848,867,936,968,974,981,990,1007 +0400_00260 34,41,69,88,97,110,134,149,223,230,245,304,396,506,508,524,583,585,591,603,607,657,658,662,686,706,806,923,946,948,981,984 +0400_00261 8,9,134,180,215,220,245,409,461,473,502,508,513,563,662,714,733,746,766,789,830,922,948,965,967,968 +0400_00262 25,41,62,64,67,134,189,206,216,245,317,405,422,479,506,508,515,517,524,533,582,585,614,620,662,681,686,787,794,806,876,948,968,984 +0400_00263 1,20,31,68,94,96,134,166,181,211,217,283,353,456,487,508,550,626,640,675,727,928,968 +0400_00264 20,31,62,68,83,94,96,107,118,134,141,153,207,211,231,265,279,315,347,387,442,481,487,508,511,550,563,626,635,699,727,748,859,887,968,1001,1022 +0400_00265 20,27,29,75,94,134,153,226,235,241,334,353,423,469,480,508,515,522,534,550,626,640,665,676,718,719,727,758,777,947,968 +0400_00266 4,15,20,68,71,89,110,115,124,134,138,146,153,154,172,175,190,236,237,268,269,270,289,347,371,374,407,430,481,500,508,515,516,520,524,532,549,550,558,609,622,691,694,700,705,709,727,757,772,778,863,874,930,938,948,964,968,976,994,1004 +0400_00267 19,56,65,89,126,134,139,155,159,172,212,260,319,367,382,401,405,422,436,461,481,486,524,525,558,566,580,625,626,629,647,653,678,690,719,728,755,783,878,887,936,948,960,968,974,975,989,990,998 +0400_00268 32,34,41,48,88,132,134,146,188,245,317,405,422,479,506,508,517,524,532,585,603,662,686,701,746,778,787,797,806,923,948,950,968,984 +0400_00269 15,31,85,89,127,134,139,153,185,220,245,283,301,303,311,314,326,340,379,413,430,442,461,477,506,508,524,533,569,575,582,626,638,649,662,671,675,742,806,814,824,874,918,936,948,964,968,974,980 +0400_00270 20,69,101,102,103,114,134,138,144,153,158,207,249,263,270,353,360,363,372,373,384,404,453,461,465,476,497,508,514,516,552,570,581,593,629,657,662,670,685,706,713,746,748,809,837,847,850,881,915,948,968,983,984,989,998,1012 +0400_00271 4,35,50,63,67,85,89,94,127,132,134,137,139,145,153,159,175,197,209,212,304,311,316,319,326,351,352,387,390,401,405,422,442,461,524,576,626,631,675,686,710,719,743,772,783,801,804,814,924,936,948,968,974,982 +0400_00272 34,35,75,134,144,151,153,170,196,207,226,227,251,279,326,350,353,373,390,403,420,515,516,544,550,605,626,640,647,677,689,714,719,771,772,867,906,948,963,968,977 +0400_00273 12,20,62,94,96,128,134,145,153,159,178,270,364,366,418,421,439,480,487,501,508,516,530,550,584,588,626,727,786,851,871,888,927,968,999,1015 +0400_00274 20,45,51,53,134,153,181,206,207,227,235,260,265,270,278,281,288,292,341,347,390,392,429,440,446,481,508,516,522,550,589,626,649,702,727,728,779,790,800,802,812,820,874,943,948,968,1019 +0400_00275 20,62,94,128,152,153,159,270,279,366,439,480,501,508,516,530,561,584,626,727,871,915,927,948,994 +0400_00276 20,94,134,153,158,271,326,401,420,456,461,508,529,552,555,568,584,626,629,712,727,748,833,968,1002 +0400_00277 134,245,264,266,416,452,464,491,508,524,528,576,585,623,638,657,686,769,877,948,955,968,986,987 +0400_00278 20,94,129,134,169,176,201,438,456,481,508,550,617,626,635,716,727,862,887,897,947,968 +0400_00279 19,20,91,94,107,134,138,141,153,207,226,270,281,304,353,412,417,453,474,481,482,508,515,528,550,626,640,657,697,710,727,766,776,789,808,819,937,968,971,977,989 +0400_00280 20,64,96,134,141,153,207,256,269,272,287,341,372,383,389,407,479,481,487,503,508,530,550,601,603,615,654,662,714,727,762,776,778,786,797,812,893,896,947,968,989 +0400_00281 78,134,151,223,238,243,245,266,274,311,321,404,506,508,510,516,524,585,603,657,662,686,696,754,859,867,923,933,948,981,984 +0400_00282 1,41,67,134,189,205,216,245,246,316,319,337,382,384,405,422,430,461,506,508,524,533,576,582,585,595,662,672,686,806,808,948,968,969,982 +0400_00283 20,72,94,107,134,138,141,153,180,207,242,250,270,281,324,343,417,453,481,485,508,550,558,626,637,657,702,727,771,792,850,906,968,989,1008 +0400_00284 20,134,136,278,317,451,464,508,516,530,550,620,626,640,659,676,681,727,733,762,777,785,947,948,960,968 +0400_00285 20,94,118,144,145,153,207,270,313,326,360,390,423,467,480,482,502,508,516,530,535,541,554,626,669,681,688,727,752,763,857,888,917,948,977 +0400_00286 20,94,144,145,153,198,207,270,313,326,353,360,390,434,480,493,503,508,516,529,530,535,541,554,626,669,681,727,752,766,857,886,917,948,977 +0400_00287 20,68,94,114,134,211,240,283,304,353,425,456,481,487,508,510,534,545,550,626,640,726,727,781,887,928,937,968 +0400_00288 20,94,107,134,153,207,402,480,508,511,541,602,626,650,677,727,802,948 +0400_00289 20,68,94,134,153,226,275,298,322,328,353,414,456,508,550,580,626,640,724,727,746,780,908,909,928,968 +0400_00290 20,77,94,153,299,391,424,436,480,481,497,508,530,556,626,662,727,752,778,803,864,913,918,976 +0400_00291 62,96,134,145,153,178,263,270,360,421,440,443,487,516,550,588,697,786,802,812,851,894,948,968,998 +0400_00292 62,96,117,134,144,145,153,178,270,335,421,487,550,588,632,655,670,721,786,844,847,851,948,968,1012 +0400_00293 8,44,96,131,134,245,256,272,357,359,423,471,487,508,550,567,582,654,662,707,714,774,816,901,964,965,968,993 +0400_00294 5,20,94,141,153,296,312,480,508,597,626,727,850,1000,1003 +0400_00295 20,68,94,96,134,166,201,253,298,299,353,456,481,498,508,515,550,626,640,658,716,727,851,887,928,955,968 +0400_00296 31,67,113,119,128,134,220,245,255,326,377,452,461,464,496,508,626,640,642,717,869,899,948,968,991 +0400_00297 15,54,85,89,93,134,153,167,192,197,200,216,220,245,274,300,301,303,311,326,347,351,353,397,400,442,452,461,493,508,515,533,544,557,562,566,567,568,602,626,640,674,689,705,719,743,748,765,810,839,845,936,938,968,974,1001,1012,1016 +0400_00298 20,94,107,153,188,207,231,278,363,387,391,398,407,504,508,516,536,626,727,811,850,881,915,927,936,948,992,996,1015 +0400_00299 41,65,69,88,134,245,262,328,396,407,479,506,508,524,583,585,603,662,679,686,754,773,784,806,937,940,948,969 +0400_00300 20,31,94,96,107,125,134,138,145,177,203,207,297,298,374,390,415,421,435,487,508,516,550,597,626,727,739,783,897,898,968,992 +0400_00301 41,88,100,132,134,146,236,240,245,262,319,376,405,422,506,508,524,576,585,603,630,638,662,679,686,715,723,763,778,806,808,948,968,969,982 +0400_00302 19,20,58,64,94,96,107,134,141,153,207,214,269,272,372,383,389,407,479,481,487,503,508,550,603,615,626,654,662,714,727,762,776,778,786,789,797,812,893,896,968,989 +0400_00303 19,20,58,64,94,96,107,134,141,153,207,214,269,272,372,383,389,407,479,481,487,503,508,550,603,615,626,654,662,714,727,762,776,778,786,789,797,812,893,896,968,989 +0400_00304 25,70,85,89,93,96,134,153,181,197,200,216,220,300,311,326,347,351,408,420,433,442,448,461,487,493,533,550,557,562,602,605,626,689,696,705,719,742,743,765,936,945,956,968,974 +0400_00305 77,96,134,142,153,272,356,372,383,389,458,465,479,481,487,503,522,550,603,654,662,714,762,778,786,797,812,813,893,896,913,940,968 +0400_00306 134,409,550,620,626,640,676,733,947,968 +0400_00307 20,94,153,480,497,508,530,626,684,727,752,778,803,976 +0400_00308 3,15,17,40,73,89,129,134,182,214,226,228,231,259,288,337,353,369,371,381,394,413,415,444,461,476,494,503,511,515,534,540,550,552,564,588,594,626,640,676,750,759,888,904,936,947,951,968,1019 +0400_00309 19,56,65,89,134,139,153,155,159,167,172,197,212,244,319,351,387,401,405,422,436,442,461,481,486,524,525,558,566,580,621,625,626,629,653,658,678,690,711,719,728,755,783,785,791,881,887,915,935,936,948,960,968,974,975,990,1015,1017 +0400_00310 20,35,94,107,134,153,196,207,208,270,281,390,508,531,550,558,613,620,626,640,676,678,727,733,819,947,968,970,976,989 +0400_00311 20,37,62,94,96,134,145,153,270,295,334,421,480,487,508,522,550,588,626,702,727,901,968 +0400_00312 96,134,153,255,272,360,372,383,389,425,479,487,503,516,522,550,603,654,662,697,714,762,778,786,797,802,812,813,891,893,896,940,948,968,998,1000 +0400_00313 13,20,94,144,153,216,240,305,357,373,413,508,626,727,948,977,994 +0400_00314 20,56,94,107,134,153,207,270,281,508,516,550,558,620,626,640,647,655,676,725,727,731,733,739,741,762,797,819,947,948,950,960,968,970,978,989,992 +0400_00315 29,84,134,189,201,372,390,427,452,479,515,522,539,550,566,626,640,662,676,678,705,797,849,927,947,968 +0400_00316 67,134,245,250,266,311,317,377,404,405,422,479,508,515,517,524,585,603,614,662,681,686,738,754,787,852,923,935,948,968,984,999,1010 +0400_00317 20,34,94,128,153,167,212,264,270,315,353,449,480,508,516,594,626,637,692,727,762,778,850,871,927,930,948 +0400_00318 21,36,134,226,278,349,353,369,381,430,437,476,508,515,550,571,626,640,688,712,825,850,968,1015 +0400_00319 20,29,50,94,134,153,248,334,354,372,383,479,480,508,515,522,541,550,621,626,640,654,662,676,684,692,727,762,778,797,812,833,849,887,893,896,947,953,968,974 +0400_00320 20,56,62,94,96,107,134,141,145,153,207,230,270,276,301,421,480,481,487,508,511,516,531,550,558,588,626,655,700,727,731,739,743,776,820,888,907,917,920,950,968,989,992 +0400_00321 15,35,44,134,153,189,190,237,245,315,347,390,405,443,452,479,508,516,529,582,662,805,870,925,968,1012,1019,1022 +0400_00322 20,94,107,153,207,231,261,480,508,530,541,594,626,677,682,727,752,755,802,948,956,967 +0400_00323 20,94,128,153,194,207,252,253,254,257,270,299,480,508,516,541,626,692,727,802,871,917,921,927,943,948,994 +0400_00324 7,20,37,89,90,94,96,134,149,164,186,195,204,220,247,272,285,300,347,383,389,461,479,487,493,503,508,533,550,557,562,607,626,654,662,666,677,678,714,719,727,762,777,779,786,797,799,802,865,892,896,936,964,968,974,984 +0400_00325 20,94,107,153,167,188,207,231,363,415,508,512,516,523,526,602,613,626,673,727,739,762,797,881,915,948,960,992,995,1015 +0400_00326 7,15,41,78,131,134,225,238,245,262,266,311,404,412,506,508,524,549,558,585,603,657,662,686,696,789,803,806,940,948,969,1011 +0400_00327 17,25,134,146,172,192,220,236,280,343,380,508,522,532,542,550,609,626,686,948,968,971 +0400_00328 10,11,14,20,26,38,56,64,88,93,94,97,107,134,136,141,152,153,159,202,203,207,231,245,261,274,289,297,306,310,321,357,367,374,393,405,410,426,475,480,481,506,508,511,516,518,530,550,580,582,588,593,606,613,615,625,626,635,655,662,676,727,739,752,789,810,821,860,866,879,887,889,893,896,897,943,968,1005,1017 +0400_00329 20,29,50,104,134,153,155,257,270,272,354,360,372,383,425,479,508,515,516,522,541,550,595,615,626,633,640,654,662,676,727,762,778,786,797,812,813,833,843,849,893,896,940,947,948,960,968,974 +0400_00330 20,94,134,153,207,339,369,480,508,511,522,626,727,773,802,898,948 +0400_00331 15,20,21,26,39,73,89,94,97,134,141,147,148,161,174,187,193,213,226,227,298,304,347,353,369,371,381,430,476,490,508,515,550,551,570,589,598,599,626,640,675,712,717,719,727,735,737,762,768,800,819,825,850,855,898,936,968,987,1010 +0400_00332 1,20,31,57,68,96,134,158,181,211,283,314,322,353,374,487,508,516,550,576,626,640,675,724,727,749,782,968 +0400_00333 15,20,36,48,94,134,170,225,245,272,283,317,353,387,420,442,456,484,487,506,508,513,550,591,626,634,640,654,662,672,727,731,781,806,828,866,893,899,901,968,972 +0400_00334 20,94,126,153,257,373,419,433,469,480,486,504,508,523,557,626,727,762,850,904,948,1022 +0400_00335 20,49,94,128,153,179,207,270,349,366,439,480,501,508,511,516,523,598,626,727,802,871,885,900,927,948 +0400_00336 20,94,129,134,169,456,508,550,620,626,635,640,676,727,733,897,947,966,968,1002 +0400_00337 15,96,134,144,145,153,176,214,280,347,392,405,421,430,480,487,521,523,547,550,580,585,605,611,655,670,678,718,741,778,784,802,813,844,847,892,924,948,968,977,983,1001,1006 +0400_00338 4,134,141,151,194,207,217,229,259,260,273,326,347,390,421,436,481,505,515,549,550,556,606,626,657,705,709,778,802,812,853,869,948,968,985 +0400_00339 15,20,94,96,134,144,225,245,272,371,420,456,487,503,506,508,513,533,542,550,553,591,626,654,662,672,714,727,731,741,786,797,803,866,899,968,983 +0400_00340 20,47,63,94,96,134,177,183,200,219,370,405,456,476,487,494,508,550,577,606,613,625,626,702,727,753,824,831,841,876,935,962,968,1012 +0400_00341 15,20,89,96,118,128,132,134,145,146,153,167,207,221,228,266,286,326,347,359,419,421,445,487,508,512,524,536,550,572,576,601,626,647,686,727,762,772,824,860,863,866,904,919,942,948,964,968,1000 +0400_00342 20,94,96,128,134,138,145,153,206,256,270,297,298,359,374,421,445,480,487,508,510,516,550,626,727,818,871,897,898,927,968 +0400_00343 13,15,20,56,62,77,89,94,96,107,134,145,153,175,178,190,207,225,231,237,267,270,284,307,367,371,384,389,397,415,421,424,429,436,458,469,477,481,487,504,508,516,523,524,540,550,582,588,606,621,626,645,655,677,727,772,776,778,786,807,814,826,827,851,868,913,935,968,984 +0400_00344 20,94,96,128,134,138,145,153,206,256,270,297,298,359,374,421,445,480,487,508,510,516,550,626,727,818,871,897,898,927,968 +0400_00345 1,67,134,177,205,245,262,266,311,316,319,377,404,405,422,461,508,524,576,585,603,686,738,803,808,916,944,948,968,969,982,995 +0400_00346 20,94,134,153,231,270,281,295,334,452,480,508,522,550,620,626,640,676,702,727,733,947,968,970 +0400_00347 20,37,81,112,116,134,151,170,272,300,347,385,393,405,473,477,487,508,549,550,585,725,727,840,897,898,922,948,968,1004 +0400_00348 20,31,68,94,96,112,134,211,222,252,278,285,349,456,465,487,503,508,550,563,626,727,850,881,910,928,968 +0400_00349 15,17,39,40,73,89,129,134,182,226,228,231,252,331,337,353,365,367,369,381,415,444,461,465,476,503,511,515,534,540,550,552,564,594,626,640,667,676,719,726,728,750,759,888,936,947,951,968,1019 +0400_00350 20,56,62,94,96,107,113,134,145,153,207,231,244,270,341,348,366,421,425,440,465,481,487,508,516,522,530,550,588,626,655,702,727,739,807,829,833,887,893,896,901,930,940,968 +0400_00351 20,21,94,134,141,148,177,188,226,268,304,353,369,371,381,430,469,476,508,510,515,550,551,598,626,640,712,727,735,825,850,968 +0400_00352 20,21,94,134,141,148,177,188,226,268,304,353,369,371,381,430,469,476,508,510,515,550,551,598,626,640,712,727,735,825,850,968 +0400_00353 20,21,94,118,130,153,249,257,358,466,480,508,530,548,626,677,727,752,762,774,900,948 +0400_00354 20,31,68,94,96,134,211,237,366,456,487,508,550,626,727,847,928,968 +0400_00355 3,15,89,134,153,191,244,245,338,347,452,457,461,508,534,634,679,772,948,994,1022 +0400_00356 4,20,94,134,163,169,201,226,347,353,454,456,486,508,515,549,550,626,635,640,666,705,727,778,800,856,858,897,948,968,998,999 +0400_00357 44,48,74,105,134,220,317,366,367,405,406,408,422,479,515,532,596,599,662,686,744,787,795,797,948,968,1018 +0400_00358 18,20,94,128,137,153,159,270,366,391,439,480,497,501,508,516,530,556,584,626,727,734,752,778,803,871,918,927,976,1007 +0400_00359 2,20,59,80,86,94,144,153,207,298,305,373,379,480,508,626,727,767,802,896,948,1009 +0400_00360 20,94,119,134,272,423,452,456,461,467,508,626,727,731,735,799,950,968 +0400_00361 20,47,54,96,114,134,145,153,167,207,239,243,245,263,270,299,314,326,385,405,419,421,432,441,487,508,512,536,545,550,576,585,601,616,626,647,653,670,675,707,727,852,889,894,895,914,935,948,968,994,1000 +0400_00362 20,56,94,105,107,128,129,141,153,186,207,217,231,257,270,357,365,366,387,480,481,508,516,530,583,626,674,692,706,727,739,757,776,789,812,829,834,871,917,927,947,952,1006 +0400_00363 20,62,96,134,145,153,249,270,341,421,429,440,446,481,487,508,522,550,588,702,727,874,901,968 +0400_00364 15,26,105,134,153,176,201,217,245,273,499,506,508,537,559,567,593,662,752,948,966,973,988,994 +0400_00365 36,72,134,278,349,508,550,620,626,640,662,676,712,733,825,850,897,947,964,968 +0400_00366 15,18,20,79,89,94,134,153,190,245,264,356,381,429,480,497,508,510,530,547,553,562,605,623,626,651,662,671,683,719,726,727,752,773,778,789,795,803,827,835,946,972,976,981,1008 +0400_00367 4,20,71,94,134,153,175,201,203,226,270,278,281,334,347,353,394,408,432,480,508,515,522,549,550,626,640,666,705,706,727,778,858,948,968 +0400_00368 36,75,134,317,370,403,405,422,479,486,511,523,559,580,609,662,691,748,750,787,828,852,905,915,927,948,960,968,989,1006,1015 +0400_00369 4,20,47,94,133,134,169,236,284,328,347,456,458,508,515,549,626,640,705,727,778,800,822,856,897,948,968 +0400_00370 15,20,24,26,59,84,89,94,96,108,116,117,128,134,141,145,167,192,207,245,311,351,364,371,396,421,481,487,492,499,508,516,524,544,547,550,593,601,603,614,618,624,626,636,647,677,679,727,766,773,792,833,851,864,904,917,948,968,1007 +0400_00371 20,30,91,94,134,153,185,198,207,231,261,339,436,480,508,511,530,626,680,727,752,773,802,948 +0400_00372 20,94,153,185,391,480,497,508,530,556,626,727,752,778,803,976 +0400_00373 20,29,94,134,169,298,454,456,487,508,515,550,586,596,619,626,640,676,727,781,792,897,898,968,1011 +0400_00374 20,62,94,96,128,134,145,153,163,270,366,421,439,480,487,501,508,516,522,550,551,588,626,666,702,727,782,807,871,887,901,927,968 +0400_00375 15,26,37,89,227,230,324,407,421,463,481,594,608,819,964,1012 +0400_00376 134,205,220,226,353,369,381,406,476,515,542,550,626,640,654,686,802,811,948,968 +0400_00377 15,36,105,119,131,134,153,207,211,219,220,240,245,253,262,323,324,326,367,390,394,399,400,403,405,411,423,467,489,506,508,515,522,524,532,538,576,582,585,596,607,615,616,626,647,658,662,668,691,701,710,746,771,775,841,919,934,948,968,1003,1006,1018,1024 +0400_00378 20,96,107,134,153,248,272,341,372,383,389,429,440,479,481,487,495,503,508,516,522,550,603,654,662,684,714,727,762,778,786,797,812,893,896,968 +0400_00379 1,20,31,68,96,134,181,211,283,341,353,432,481,487,508,550,626,640,675,727,787,846,968 +0400_00380 20,56,60,62,94,96,133,134,141,145,153,207,230,266,270,300,347,370,421,480,481,487,508,511,516,531,546,549,550,558,588,626,700,727,731,739,743,751,776,820,847,863,888,907,917,920,948,968,989 +0400_00381 13,20,94,144,153,266,305,318,373,434,508,568,626,727,948,994 +0400_00382 20,22,31,68,94,96,121,128,134,153,182,211,220,256,270,359,367,374,431,480,487,500,508,516,550,626,644,727,748,847,871,906,913,927,948,968 +0400_00383 4,15,29,54,69,98,134,144,197,245,301,303,326,335,337,347,353,397,442,461,495,500,508,514,515,527,549,550,618,626,636,640,654,676,705,709,748,753,756,759,778,782,797,798,811,827,835,917,927,936,947,948,968,970 +0400_00384 52,67,95,119,134,153,245,326,419,452,461,464,508,547,626,638,640,642,652,717,776,803,863,869,899,948,968,993,994 +0400_00385 6,20,94,107,134,207,251,270,300,350,390,508,523,550,620,626,640,647,676,727,733,758,866,947,968,981 +0400_00386 4,6,20,94,101,134,186,195,198,211,347,408,456,487,508,549,550,626,689,705,727,778,781,892,948,968 +0400_00387 20,31,68,94,96,134,211,265,315,387,442,456,481,487,508,550,626,699,727,887,928,941,968,992 +0400_00388 62,96,134,145,153,167,187,270,278,311,421,487,508,516,550,588,606,668,743,804,811,850,908,968,970,981 +0400_00389 16,20,62,94,96,107,134,145,153,207,230,270,390,421,441,487,508,550,558,588,626,680,727,775,784,968,976,989,1012 +0400_00390 20,72,94,134,141,177,188,261,304,469,508,510,550,551,620,626,640,676,712,720,727,733,741,763,825,850,947,968 +0400_00391 1,10,15,25,55,96,134,201,242,245,272,277,309,440,487,495,498,503,506,508,539,550,662,742,786,797,968,986 +0400_00392 20,64,96,134,141,153,168,189,200,207,269,272,347,372,383,384,389,407,408,442,479,481,487,503,505,508,544,550,603,615,654,662,663,714,727,762,776,778,786,797,812,863,893,896,931,948,968,989,994 +0400_00393 20,24,94,107,134,207,263,270,350,378,508,517,550,588,611,620,626,640,647,676,727,733,755,802,947,948,968 +0400_00394 96,134,159,251,272,298,319,383,389,479,487,503,536,550,626,640,647,654,662,714,762,786,797,896,897,968 +0400_00395 4,20,94,95,134,141,148,177,188,201,226,268,304,347,353,362,469,508,510,515,549,550,551,626,640,666,705,712,727,735,778,825,850,858,931,948,968,990,999 +0400_00396 20,89,94,134,153,169,245,260,264,391,462,473,480,497,508,530,547,553,556,606,626,662,727,752,757,778,781,803,829,904,907,942,948,954,976,981,1008 +0400_00397 20,39,49,56,61,94,107,153,207,255,500,508,516,527,555,626,647,655,687,727,739,762,797,802,948,960 +0400_00398 20,35,64,94,96,107,134,153,155,196,205,207,272,372,383,389,390,407,479,487,503,508,531,550,582,603,626,654,662,714,727,762,778,786,797,812,893,896,968,985,989 +0400_00399 20,39,49,94,107,153,169,207,390,398,508,511,527,626,694,727,802,948,1010 +0400_00400 14,20,27,60,134,153,188,231,317,370,405,415,422,443,463,479,486,510,511,516,542,580,640,662,663,691,698,705,750,757,762,764,787,820,828,850,905,935,948,960,968,971,989,1001,1006 +0400_00401 20,64,94,96,107,134,153,167,207,272,310,333,347,372,375,383,389,407,479,487,503,508,516,550,602,603,626,654,662,673,714,727,739,762,778,786,797,812,893,896,948,960,968,989,1018 +0400_00402 20,47,51,64,94,96,107,134,153,207,272,292,303,372,383,389,398,407,479,487,503,508,516,521,550,603,626,654,662,714,727,739,762,778,786,797,812,827,893,896,927,948,960,968,989 +0400_00403 20,56,62,94,96,107,134,145,153,207,230,270,421,487,508,516,550,558,588,626,647,655,727,731,739,741,762,797,820,948,950,960,968,978,989,992 +0400_00404 20,28,83,94,96,107,134,153,207,244,248,272,366,370,372,383,389,472,479,487,503,508,516,522,550,603,624,626,631,654,657,662,684,686,714,727,739,762,778,786,797,802,812,881,893,896,948,968,978 +0400_00405 20,104,107,134,153,155,199,257,260,270,272,330,333,347,360,372,383,421,425,479,505,508,515,516,522,541,549,550,591,595,633,654,662,704,727,762,778,786,797,812,813,833,843,896,940,948,960,968 +0400_00406 18,20,62,94,128,137,153,159,270,283,332,366,439,480,497,501,508,516,530,584,626,727,734,778,826,871,927,948,994,1020 +0400_00407 20,94,96,134,272,383,389,392,421,456,479,487,495,503,508,550,611,626,654,662,673,714,727,757,762,783,786,797,838,896,946,950,968 +0400_00408 20,94,107,134,153,199,248,260,330,333,334,347,372,383,421,479,480,505,508,515,522,541,549,550,591,626,654,662,684,692,694,727,762,778,797,812,833,887,896,948,953,968 +0400_00409 20,29,37,68,134,206,298,330,353,458,508,515,550,618,626,640,676,707,713,727,762,806,947,948,955,968 +0400_00410 17,62,134,260,266,347,425,505,515,549,590,626,640,676,699,778,813,948,950,968 +0400_00411 17,26,72,122,134,160,212,226,304,405,515,550,620,626,640,676,698,712,733,741,763,787,825,850,907,946,947,968 +0400_00412 134,138,180,242,417,453,505,508,550,620,626,637,640,657,676,733,771,792,947,950,968,989 +0400_00413 1,20,94,96,128,134,141,145,153,215,270,276,304,398,416,421,469,480,487,491,508,515,516,550,551,555,626,727,741,825,829,850,871,911,927,968,988,1010 +0400_00414 15,54,95,96,134,150,192,205,223,245,274,392,400,452,461,487,498,508,534,544,550,566,568,670,748,758,791,964,968,975,1001 +0400_00415 12,20,94,96,134,153,248,272,334,372,383,389,479,480,487,503,508,516,522,550,603,626,654,662,684,692,714,727,762,778,786,797,812,893,896,953,968 +0400_00416 96,134,153,272,326,342,372,383,389,408,479,487,503,522,550,603,626,654,662,666,675,714,762,778,786,797,812,813,853,893,896,940,968 +0400_00417 12,20,94,96,134,153,248,272,334,372,383,389,479,480,487,503,508,516,522,550,603,626,654,662,684,692,714,727,762,778,786,797,812,893,896,953,968 +0400_00418 15,16,17,26,93,134,245,263,326,328,335,353,379,438,461,500,508,515,529,592,602,626,640,648,661,676,683,722,748,750,752,759,794,797,798,807,827,835,918,922,935,947,968,970,1006,1007 +0400_00419 20,23,62,134,151,153,211,219,229,245,328,347,353,389,396,430,442,473,508,515,544,592,626,640,648,727,752,879,897,948,968,994,1011 +0400_00420 20,153,171,185,257,343,347,361,505,508,544,640,663,727,800,948,967,994 +0400_00421 15,51,53,63,67,80,96,117,134,153,155,181,206,207,227,229,235,265,292,346,347,390,392,408,487,516,550,577,580,616,626,649,657,705,725,739,764,779,781,790,800,802,813,897,928,935,947,948,968,1019 +0400_00422 4,20,134,151,163,201,226,300,347,353,481,484,486,508,515,549,550,626,635,640,666,705,727,778,800,840,858,873,881,897,948,968,1004,1023 +0400_00423 61,96,134,144,145,153,160,167,207,233,302,315,347,363,373,418,421,430,487,523,550,601,645,647,655,670,685,688,844,847,925,948,968 +0400_00424 20,29,94,134,141,148,177,188,204,268,304,405,469,487,508,510,515,550,551,586,626,640,676,727,781,792,825,829,833,850,887,968,995 +0400_00425 20,28,63,66,92,94,96,134,136,145,207,415,421,487,498,508,522,536,550,575,626,671,676,727,841,909,968 +0400_00426 20,134,151,153,176,201,219,347,394,481,505,508,544,550,617,635,663,665,699,716,727,736,862,878,887,897,945,948,968,994 +0400_00427 14,34,48,63,116,129,134,153,186,220,260,267,286,299,330,339,347,350,356,367,393,405,421,437,451,458,464,505,506,508,515,542,549,550,560,580,585,596,615,650,662,664,669,681,710,724,744,778,787,797,805,812,819,848,889,924,928,929,939,947,948,968 +0400_00428 15,26,51,57,89,91,115,150,172,227,306,481,499,535,572,594,608,618,670,787,819,925,948,1012 +0400_00429 84,89,96,106,134,159,175,215,234,245,260,273,311,373,487,503,506,508,550,638,662,786,796,797,804,836,908,948,968 +0400_00430 15,20,89,108,134,144,151,153,154,160,171,190,207,230,240,254,263,291,347,365,433,434,445,460,461,474,481,492,505,508,510,516,540,544,663,687,714,727,741,761,762,767,781,802,807,878,896,914,948,958,960,968,994,1012 +0400_00431 1,15,64,69,92,95,96,134,136,144,150,153,160,206,215,255,261,272,309,382,439,461,487,498,542,550,554,555,569,600,654,655,670,714,726,742,763,813,842,844,847,850,851,902,948,968,984,997,1003,1012 +0400_00432 58,72,134,154,225,550,607,620,626,640,676,712,733,779,825,837,850,946,947,968 +0400_00433 60,85,87,89,95,143,153,201,207,260,262,300,311,323,326,347,351,359,375,390,402,410,433,442,461,518,523,538,562,576,626,643,668,689,701,719,743,775,802,876,918,936,974,996 +0400_00434 15,21,53,62,107,134,146,147,153,158,161,172,175,180,182,220,236,245,249,254,310,347,349,357,358,374,381,398,405,412,430,454,479,505,506,508,515,524,532,549,550,582,584,592,593,595,610,615,641,653,654,662,686,693,700,705,706,709,727,729,750,779,786,800,817,854,863,869,873,948,955,958,962,966,968,969,977,979,994,1000,1002,1018,1019 +0400_00435 20,68,94,134,170,181,226,260,300,311,347,353,421,440,456,490,496,505,508,515,549,550,626,640,727,742,778,806,812,928,948,968 +0400_00436 1,20,43,89,153,189,191,200,265,325,347,442,461,467,486,493,499,508,517,544,549,555,628,662,727,762,800,825,855,886,906,917,929,945,948,974,982,989,1002 +0400_00437 38,67,71,91,134,178,202,205,220,223,245,289,298,306,352,367,368,371,405,455,494,506,508,515,551,553,582,613,648,655,662,663,727,948,950,968,981,1018 +0400_00438 18,20,26,37,67,69,73,80,89,96,97,110,129,134,144,153,173,188,190,196,245,254,260,296,339,343,347,381,393,406,410,439,487,505,508,516,524,525,549,550,612,641,655,658,666,670,677,680,723,727,762,773,778,792,812,825,844,846,847,886,948,955,967,968,972,980,982,985,1006 +0400_00439 2,4,74,112,123,134,144,151,153,182,207,214,228,255,268,270,281,288,306,307,320,327,335,347,377,378,420,430,482,515,522,549,550,568,572,647,670,700,705,706,707,709,711,738,778,786,802,835,844,863,871,884,909,916,941,948,968,990,999 +0400_00440 20,128,153,184,207,270,320,323,347,367,404,408,436,505,508,544,599,663,681,706,727,748,757,802,863,921,948,994 +0400_00441 20,94,153,391,480,497,508,530,556,626,662,727,752,778,803,918,976 +0400_00442 20,39,94,96,134,177,272,304,324,383,389,402,427,439,469,479,487,503,508,510,550,551,626,654,662,713,714,727,762,786,797,798,803,824,850,871,896,909,938,968 +0400_00443 20,53,61,62,73,89,92,96,105,114,123,130,134,138,144,145,151,153,168,206,220,236,242,243,254,255,270,300,301,347,349,380,391,417,421,430,432,433,453,455,487,506,508,515,526,544,549,550,562,566,583,587,588,590,637,638,657,662,670,674,709,718,726,727,746,749,750,781,840,844,858,863,874,879,931,948,968,989 +0400_00444 15,20,89,90,137,153,252,339,341,440,463,481,497,508,530,547,569,659,662,664,727,737,772,773,778,820,940,951,998,1008 +0400_00445 20,139,153,343,347,455,475,505,508,530,544,640,663,727,948,991,994,1019 +0400_00446 1,15,26,29,39,60,68,85,89,92,116,134,171,201,222,251,257,276,285,294,315,325,398,415,467,482,494,499,515,550,557,566,591,621,626,634,640,648,676,727,733,748,769,772,811,828,830,879,908,936,939,947,948,963,964,968,979,993,1022 +0400_00447 20,94,96,99,134,153,158,272,372,383,389,457,479,480,487,503,508,522,530,550,603,626,654,662,714,727,752,762,777,778,786,797,812,813,881,893,896,940,968 +0400_00448 20,62,124,128,138,140,153,171,207,224,272,283,306,319,347,358,370,387,434,437,497,508,511,526,530,556,575,627,640,700,727,733,748,755,778,781,826,827,833,918,919,948,994 +0400_00449 15,20,24,56,62,65,89,94,98,104,114,128,152,153,190,207,231,237,340,343,347,353,367,368,377,387,408,431,432,473,475,476,505,508,513,516,524,532,539,544,550,569,579,624,626,642,645,663,677,686,727,747,772,790,802,827,863,906,916,929,948,964,981,984,994 +0400_00450 96,112,134,189,205,223,390,427,452,479,487,503,550,566,662,678,705,719,786,797,968 +0400_00451 23,94,96,101,124,134,139,145,153,167,181,182,207,220,231,347,360,367,368,379,408,421,424,487,500,516,530,550,601,634,647,658,691,705,709,742,748,802,812,839,927,948,968,979,998 +0400_00452 1,15,67,96,103,134,144,153,219,254,262,309,310,354,482,487,498,507,513,524,550,612,655,658,670,734,748,778,797,844,847,923,928,948,962,968,969,1006,1022 +0400_00453 9,11,15,34,67,88,89,91,96,111,113,134,144,145,153,175,195,210,214,218,236,237,328,372,373,410,411,421,454,473,487,524,550,619,626,678,767,772,784,785,788,843,908,954,968,994,999,1005 +0400_00454 15,24,26,50,89,92,103,109,118,134,144,153,155,165,173,174,180,200,211,223,225,237,244,245,249,260,290,303,327,347,367,380,391,393,398,404,406,422,425,433,444,461,467,468,473,474,488,493,499,508,534,545,548,549,554,557,579,590,597,612,625,626,670,696,704,707,719,723,726,734,780,819,837,839,851,854,855,869,906,919,930,936,948,958,962,963,964,974,983,984,985,987,994,1021 +0400_00455 20,96,134,153,248,251,272,291,300,347,372,383,389,437,479,487,503,508,516,522,549,550,603,640,654,662,684,714,727,755,762,778,786,797,812,893,896,906,948,968 +0400_00456 1,15,35,64,96,134,144,153,160,200,206,215,218,251,272,309,487,498,507,542,550,554,654,655,662,670,714,742,763,835,842,844,847,850,902,948,968,1003,1022 +0400_00457 15,20,21,25,26,36,61,72,85,89,117,129,134,139,141,148,153,208,216,222,245,255,302,305,313,315,326,351,357,358,399,401,408,449,458,472,499,508,513,566,603,626,627,648,649,681,713,727,733,749,751,755,768,772,782,801,836,852,855,862,898,926,948,968,973,1019,1022 +0400_00458 20,56,62,69,94,105,107,112,128,129,141,153,207,217,231,242,257,270,274,279,283,334,342,354,363,365,366,474,480,481,494,508,516,530,556,583,626,674,680,692,727,736,739,755,757,776,778,786,789,812,824,826,829,871,915,917,923,927,947,948,994 +0400_00459 20,94,96,134,141,145,177,188,304,421,469,487,491,508,510,550,551,626,720,727,741,825,829,850,911,968,1010 +0400_00460 14,20,94,96,134,136,153,272,372,383,389,479,480,487,503,508,522,530,550,603,605,626,654,662,666,714,727,752,762,778,786,797,812,813,893,896,914,940,968,976 +0400_00461 20,94,153,391,480,497,508,530,556,626,662,727,752,778,803,918,976 +0400_00462 20,45,62,85,94,96,134,145,153,178,199,270,312,354,421,480,487,497,508,530,550,588,626,727,752,778,786,803,851,968,976,977 +0400_00463 4,41,60,75,81,96,112,134,181,222,252,278,304,347,408,434,487,508,514,549,550,627,648,669,705,778,850,881,919,948,968,980,983 +0400_00464 15,20,25,26,72,85,89,95,102,134,141,148,153,155,205,211,212,222,233,245,255,305,315,326,351,357,358,394,399,408,413,469,499,508,513,517,527,566,603,610,626,701,704,727,744,755,766,768,772,774,783,801,819,822,836,847,855,898,926,936,948,968,988,1009,1011,1019,1022 +0400_00465 20,88,94,153,326,391,411,480,497,508,530,556,626,662,666,727,752,778,803,918,942,976 +0400_00466 7,17,20,62,74,95,133,134,146,153,172,198,220,226,227,236,270,343,360,430,461,498,508,516,522,532,539,542,550,551,553,643,686,727,751,772,778,826,869,879,948,968,994 +0400_00467 20,93,96,134,145,151,153,167,207,212,238,247,275,319,347,387,395,397,405,421,487,505,508,524,544,548,550,571,590,601,647,663,688,704,727,741,771,802,808,870,878,906,919,925,948,968,994 +0400_00468 20,62,94,107,153,196,207,225,231,269,283,329,390,411,454,508,531,556,626,707,727,755,778,826,948,994,1022 +0400_00469 15,40,67,75,89,96,97,125,134,153,174,175,189,191,196,197,220,237,242,254,263,308,316,329,349,392,425,439,443,462,468,473,482,487,515,524,548,550,560,577,594,612,658,666,686,694,719,726,739,772,773,835,836,846,868,872,915,929,948,954,956,960,964,968,985,1006,1008,1015 +0400_00470 20,39,96,134,153,248,272,343,347,372,383,387,389,437,449,479,487,503,505,508,516,522,544,550,566,603,640,654,662,663,684,714,727,762,778,786,797,812,893,896,906,948,968,994 +0400_00471 18,20,62,94,128,137,153,159,270,283,366,439,480,497,501,508,516,530,556,584,626,727,734,755,778,781,826,871,918,927,948,994,1007 +0400_00472 20,62,124,138,140,153,171,207,272,283,306,338,347,358,370,387,423,434,497,508,511,526,530,536,556,575,627,640,662,700,727,748,755,778,781,826,827,833,888,916,918,919,948,994 +0400_00473 20,62,134,138,151,153,219,229,245,265,347,394,430,473,508,544,550,592,620,626,635,640,665,676,727,733,879,897,947,948,966,968,994 +0400_00474 4,9,20,53,70,84,89,95,96,105,113,134,138,151,168,176,220,234,254,300,304,347,391,417,433,453,487,506,508,549,550,657,662,718,726,727,746,750,775,819,840,908,931,940,948,968,989,1015 +0400_00475 20,68,94,134,137,182,211,220,322,328,367,456,487,508,535,550,565,626,640,698,702,727,781,849,928,934,948,968 +0400_00476 15,20,25,26,49,72,85,87,89,97,119,134,141,148,153,211,222,233,245,255,258,280,285,315,326,351,357,371,393,399,413,467,469,499,506,508,513,517,557,560,566,580,603,610,626,704,727,736,755,766,768,772,774,819,821,822,836,866,898,936,948,950,964,968,977,1009,1019,1022 +0400_00477 15,20,25,26,36,72,85,89,102,129,134,141,146,148,153,182,205,211,222,233,245,255,305,315,347,350,351,357,358,372,399,408,413,421,469,499,508,513,517,523,527,544,566,603,610,626,681,704,727,730,746,755,762,766,768,772,774,782,790,801,810,819,822,836,852,855,862,886,936,948,968,975,989,1009,1019,1022 +0400_00478 15,20,25,26,36,61,72,82,85,89,129,134,139,141,148,153,222,245,250,255,291,305,311,315,316,326,343,351,357,358,399,408,446,452,499,508,513,566,595,603,626,681,727,755,768,772,801,836,852,855,862,875,888,898,900,926,944,948,968,969,978,1019,1022 +0400_00479 17,20,21,44,51,96,130,134,155,164,220,347,360,367,370,447,476,487,508,515,520,550,569,576,616,671,689,705,725,727,739,744,762,828,886,946,948,968,993 +0400_00480 20,22,94,96,107,134,145,153,167,207,263,298,365,369,378,390,421,434,487,508,515,516,517,550,555,626,647,649,727,777,781,802,848,897,898,903,948,962,968,1006,1011 diff --git a/processed_data/0400/0400_fingerprints_maccs_canonical_success.tsv b/processed_data/0400/0400_fingerprints_maccs_canonical_success.tsv new file mode 100644 index 000000000..788d5e12e --- /dev/null +++ b/processed_data/0400/0400_fingerprints_maccs_canonical_success.tsv @@ -0,0 +1,481 @@ +id bits.on +0400_00001 62,65,75,80,83,85,86,93,96,98,100,108,111,115,116,118,120,121,122,137,142,147,148,150,153,156,158,160,161,162,163,165 +0400_00002 53,80,82,84,86,90,91,100,104,111,118,128,129,131,138,142,147,151,153,155,158,161 +0400_00003 53,80,82,84,86,90,100,104,111,118,128,129,131,138,142,147,151,153,155,158,161 +0400_00004 53,80,82,84,86,90,91,100,104,111,118,128,129,131,138,142,147,151,153,155,158,161 +0400_00005 53,80,82,84,86,90,91,92,100,104,108,110,111,116,117,118,128,129,131,138,142,147,151,153,154,155,156,158,160,161,164 +0400_00006 53,80,82,84,90,100,104,111,118,131,138,142,147,151,153,155,158,161 +0400_00007 53,65,77,79,80,82,83,84,90,96,100,104,111,120,121,131,137,142,147,151,153,155,156,158,161,162,165 +0400_00008 82,84,90,91,100,104,111,118,129,131,138,142,147,151,153,155,158,161 +0400_00009 82,84,90,91,100,104,111,118,128,129,131,138,142,147,151,153,155,158,161 +0400_00010 65,75,77,79,80,82,83,84,85,93,96,100,104,108,111,116,120,121,122,137,142,144,147,148,150,151,153,155,156,158,160,161,162,165 +0400_00011 53,54,65,77,79,80,82,83,84,90,91,95,96,104,109,111,120,121,131,137,139,142,151,153,155,156,157,158,161,162,164,165 +0400_00012 54,82,84,90,91,95,100,104,111,123,129,131,132,139,142,146,147,151,152,153,154,155,156,157,158,159,161,164 +0400_00013 54,82,84,90,91,95,100,104,111,118,123,129,131,139,142,147,151,153,154,155,156,157,158,159,161,164 +0400_00014 54,82,84,90,91,95,100,104,111,118,123,131,139,142,147,151,153,154,155,156,157,158,159,161,164 +0400_00015 53,54,79,82,84,90,95,97,100,104,111,123,131,139,142,151,153,154,155,156,157,158,159,161,164 +0400_00016 54,82,84,90,91,95,100,104,111,118,123,131,139,142,147,151,153,154,155,156,157,158,159,161,164 +0400_00017 53,54,65,77,79,80,83,84,90,95,96,104,111,120,121,123,131,137,139,142,151,154,155,156,157,158,159,161,162,164,165 +0400_00018 53,54,65,77,79,80,82,83,84,90,92,95,96,97,100,104,110,111,117,120,121,123,128,131,132,136,137,139,142,146,147,151,153,154,155,156,157,158,159,161,162,164,165 +0400_00019 30,49,74,84,85,86,90,91,93,95,100,104,108,111,112,115,116,118,122,123,129,141,142,147,148,149,151,153,154,155,156,157,158,159,160,161,164 +0400_00020 54,65,75,77,79,80,83,84,85,90,93,95,96,104,111,116,120,121,122,123,131,137,139,142,144,148,150,151,154,155,156,157,158,159,160,161,162,164,165 +0400_00021 53,54,57,72,82,84,89,90,91,95,97,98,109,123,127,131,132,133,137,139,140,143,146,150,151,152,153,155,156,157,158,159,161,163,164,165 +0400_00022 53,54,57,72,82,84,89,90,91,95,97,98,109,123,127,131,132,133,137,139,140,143,146,150,151,152,153,155,156,157,158,159,161,163,164,165 +0400_00023 53,54,57,72,82,84,89,90,91,95,97,98,109,123,127,131,132,133,137,139,140,143,146,150,151,152,153,155,156,157,158,159,161,163,164,165 +0400_00024 25,43,54,77,78,84,90,91,95,100,104,106,111,118,119,123,131,139,142,147,151,153,154,155,156,157,158,159,161,164 +0400_00025 54,84,90,91,95,104,111,118,123,131,136,139,140,142,146,147,151,154,155,156,157,158,159,161,164 +0400_00026 53,54,79,82,84,88,90,91,92,95,100,104,110,111,117,123,128,131,132,136,138,139,142,146,151,153,154,155,156,157,158,159,161,164 +0400_00027 54,82,86,91,95,100,104,109,111,118,128,129,131,132,138,139,147,151,153,155,157,158,159,161,164 +0400_00028 53,82,84,90,97,100,104,111,123,131,132,139,147,151,153,154,155,157,158,159,161,164 +0400_00029 32,33,51,54,58,60,61,67,69,73,84,86,88,90,91,93,94,95,102,104,111,112,115,116,117,119,123,124,130,131,132,136,139,142,146,147,148,151,153,154,155,156,157,158,159,160,161,164 +0400_00030 54,79,82,84,91,92,95,100,104,110,111,117,123,129,131,132,136,138,139,142,146,151,153,154,155,156,157,158,159,161,164 +0400_00031 29,43,48,53,54,57,69,72,84,89,90,91,95,97,98,102,106,109,112,123,124,126,127,130,131,132,133,137,139,140,143,146,148,150,151,152,153,155,156,157,158,159,161,163,164,165 +0400_00032 30,49,74,82,85,86,93,95,100,104,109,111,112,115,116,122,132,138,139,141,147,148,149,153,155,157,158,160,161,164 +0400_00033 29,43,48,53,69,82,84,90,97,100,102,104,106,111,112,124,130,131,132,138,139,146,147,148,151,153,155,158,159,161,164 +0400_00034 14,54,67,84,88,90,95,104,111,123,124,129,131,136,138,139,140,142,146,151,153,154,155,156,157,158,159,161,164 +0400_00035 25,43,54,77,78,84,90,91,95,100,104,106,111,118,119,123,129,131,139,142,147,151,153,154,155,156,157,158,159,161,164 +0400_00036 54,84,86,88,90,91,95,104,111,123,129,131,136,138,139,140,142,146,147,151,153,154,155,156,157,158,159,161,164 +0400_00037 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25,38,43,65,77,79,80,84,92,95,97,98,105,106,110,113,117,120,121,125,127,131,133,135,137,142,143,145,151,154,156,158,161,162,163,164,165 +0400_00214 54,65,80,82,92,95,97,98,100,104,110,117,121,123,131,132,136,137,139,142,146,151,153,154,155,156,157,158,159,161,162,163,164,165 +0400_00215 53,54,65,75,77,79,80,83,84,85,90,91,92,95,96,100,104,110,111,117,118,120,121,122,127,128,131,132,136,137,140,142,143,146,147,148,150,151,153,154,155,156,158,159,161,162,164,165 +0400_00216 29,37,43,48,57,62,65,69,72,75,77,80,83,85,89,90,91,92,96,97,98,102,104,106,109,110,111,112,113,117,120,121,122,124,126,127,128,129,130,131,132,133,136,137,139,140,142,143,144,146,148,150,151,152,153,154,155,156,157,158,159,160,161,162,163,164,165 +0400_00217 54,92,95,110,117,123,131,136,139,146,149,151,154,156,157,158,159,160,161,164 +0400_00218 39,40,48,51,53,55,58,59,60,61,64,67,69,73,81,84,88,97,102,106,112,124,130,131,133,135,136,139,144,146,148,150,151,156,158,159,161,162,163,164,165 +0400_00219 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54,72,90,91,104,118,123,131,132,136,139,140,146,147,152,154,155,157,159,164 +0400_00235 53,66,89,91,104,112,115,123,131,132,136,139,140,146,152,154,155,157,159,160,164 +0400_00236 65,82,83,84,90,91,96,100,104,105,111,113,121,127,131,137,139,142,143,147,151,152,153,155,156,157,158,161,162,163,164,165 +0400_00237 65,98,105,121,123,125,137,139,145,154,156,157,159,161,162,163,164,165 +0400_00238 53,54,57,72,82,89,90,91,92,95,97,98,109,110,117,123,126,127,131,132,133,136,137,139,140,143,146,149,150,151,152,153,154,155,156,157,158,159,160,161,163,164,165 +0400_00239 25,38,43,53,54,57,62,65,72,75,77,79,80,82,83,84,85,89,90,91,92,95,96,97,98,105,106,109,110,113,117,120,121,122,127,131,132,133,135,137,139,140,142,143,146,148,150,151,152,153,154,155,156,157,158,159,161,162,163,164,165 +0400_00240 53,54,72,89,90,104,123,131,132,136,139,140,146,152,154,155,157,159,164 +0400_00241 38,53,54,57,62,65,72,75,77,79,80,82,83,85,89,90,91,92,95,96,97,98,105,109,110,113,117,120,121,122,127,131,132,133,137,139,140,142,143,146,148,150,151,152,153,154,155,156,157,158,159,161,162,163,164,165 +0400_00242 65,92,98,110,113,117,121,127,137,143,151,154,156,161,162,163,164,165 +0400_00243 53,54,72,89,113,127,131,139,143,144,146,150,152,157,159,162,163,164,165 +0400_00244 82,90,91,92,100,104,108,110,111,116,117,118,123,131,132,136,139,146,147,151,153,154,155,156,157,158,159,160,161,164 +0400_00245 29,38,48,57,62,65,69,72,75,77,79,80,83,84,85,89,90,91,92,95,96,97,98,102,105,106,109,110,112,117,120,121,122,124,127,130,131,132,133,135,137,139,140,142,143,145,146,148,150,151,152,153,156,157,158,159,161,162,163,164,165 +0400_00246 54,84,90,91,95,104,111,114,115,116,118,123,131,139,147,151,154,155,156,157,158,159,160,161,164 +0400_00247 53,65,92,97,98,110,113,117,121,123,127,131,136,137,139,143,146,151,154,156,157,159,161,162,163,164,165 +0400_00248 54,84,90,91,95,114,115,123,131,139,149,151,154,155,156,157,158,159,160,161,164 +0400_00249 53,65,82,89,91,95,97,98,109,113,121,123,127,131,137,139,140,143,144,146,150,152,153,154,155,156,157,159,160,161,162,163,164,165 +0400_00250 54,65,83,84,90,91,95,96,104,105,111,113,121,123,127,131,137,139,142,143,146,151,152,154,155,156,157,158,159,161,162,163,164,165 +0400_00251 57,66,89,90,98,104,109,112,115,116,123,127,129,132,137,139,143,146,147,152,153,154,157,159,160,163,164,165 +0400_00252 82,84,100,151,153,155,158,161,162,163,165 +0400_00253 25,29,38,43,48,57,62,65,69,72,75,77,79,80,83,84,85,89,90,91,92,95,96,97,98,102,105,106,109,110,112,113,117,120,121,122,124,127,130,131,132,133,135,136,137,139,140,142,143,145,146,148,150,151,152,153,154,156,157,158,159,161,162,163,164,165 +0400_00254 57,66,89,90,98,104,109,112,115,116,123,127,129,132,137,139,143,146,147,152,153,154,157,159,160,163,164,165 +0400_00255 72,82,84,93,100,104,111,113,126,127,131,139,143,144,147,150,151,152,153,155,157,158,159,160,161,162,163,164,165 +0400_00256 79,82,84,85,86,91,92,100,104,108,110,111,114,116,117,122,129,131,133,135,138,142,147,148,149,151,153,154,155,156,158,160,161,162,163,164,165 +0400_00257 54,82,84,95,100,104,131,132,139,151,152,153,155,157,158,161,162,163,164,165 +0400_00258 57,65,75,77,79,83,85,93,96,108,109,111,114,116,120,121,122,123,127,128,129,137,142,143,144,148,149,150,153,154,155,156,157,158,159,160,161,162,164,165 +0400_00259 37,38,43,53,54,57,62,65,72,75,77,79,80,82,83,85,89,90,91,92,95,96,97,98,105,106,109,110,113,117,120,121,122,127,131,132,133,136,137,139,140,142,143,146,148,150,151,152,153,154,155,156,157,158,159,161,162,163,164,165 +0400_00260 37,38,43,53,54,65,75,77,79,80,83,85,89,92,93,95,96,97,98,105,106,110,113,117,120,121,122,127,131,136,137,142,143,144,146,148,150,151,154,156,158,159,160,161,162,163,164,165 +0400_00261 33,36,39,40,48,55,57,58,60,61,67,69,73,76,88,89,92,94,97,98,99,102,106,110,112,117,120,121,124,127,130,136,137,140,143,146,148,151,152,154,156,157,158,159,160,161,163,164,165 +0400_00262 37,38,54,65,75,77,79,80,83,85,89,92,93,95,96,97,98,105,106,110,113,117,120,121,122,127,131,136,137,142,143,144,148,150,151,154,156,158,159,160,161,162,163,164,165 +0400_00263 53,89,113,123,127,131,139,143,144,146,150,152,154,157,159,162,163,164,165 +0400_00264 54,84,90,91,95,97,104,111,123,131,132,133,135,136,139,142,144,146,150,151,152,154,155,156,157,158,159,161,162,163,164,165 +0400_00265 90,91,104,113,123,127,131,132,139,140,143,144,146,150,152,154,155,157,159,162,163,164,165 +0400_00266 32,33,51,55,58,59,60,61,64,67,69,73,75,79,81,82,83,84,85,86,88,89,90,91,92,93,94,96,97,100,102,106,108,110,111,112,113,114,116,117,118,121,122,124,126,127,128,129,130,131,136,137,138,140,142,143,144,146,147,148,149,150,151,152,153,154,155,156,157,158,159,160,161,162,163,164,165 +0400_00267 38,54,57,62,65,72,75,77,79,80,83,84,85,89,92,95,96,97,98,105,110,117,120,121,122,127,131,133,135,137,139,142,143,146,148,150,151,152,156,157,158,159,160,161,162,163,164,165 +0400_00268 37,38,53,54,65,75,77,79,80,83,85,89,92,93,95,96,97,98,105,106,110,113,117,120,121,122,127,131,136,137,142,143,144,148,150,151,154,156,158,159,160,161,162,163,164,165 +0400_00269 37,53,57,62,65,72,75,77,80,82,83,85,89,90,91,92,96,97,98,104,106,109,110,111,113,117,120,121,122,127,128,129,131,132,133,136,137,139,140,142,143,144,146,148,150,151,152,153,154,155,156,157,158,159,160,161,162,163,164,165 +0400_00270 21,24,38,43,45,49,56,57,63,70,71,74,76,77,79,82,83,85,86,88,90,91,93,94,95,96,97,99,100,102,104,108,111,115,119,122,124,128,129,130,131,132,137,138,141,142,146,147,148,149,151,152,153,155,156,158,159,160,161,162,164,165 +0400_00271 38,53,54,57,62,65,72,75,77,78,79,80,82,83,85,89,90,91,92,93,95,96,97,98,105,109,110,117,119,120,121,122,127,131,132,133,135,137,139,140,142,143,144,146,148,150,151,152,153,155,156,157,158,159,160,161,162,163,164,165 +0400_00272 53,54,66,74,82,89,90,95,100,104,109,112,113,116,127,131,132,138,139,141,143,144,146,149,150,151,152,153,155,156,157,158,159,160,161,162,163,164,165 +0400_00273 54,82,90,92,95,100,104,110,111,117,123,128,129,131,132,136,139,146,147,151,153,154,155,156,157,158,159,161,162,163,164,165 +0400_00274 54,72,74,82,84,90,92,95,97,100,104,109,110,111,113,116,117,126,127,131,132,138,139,142,143,146,149,151,152,153,154,155,156,157,158,159,160,161,162,163,164,165 +0400_00275 54,82,90,92,95,100,104,110,111,114,115,117,123,128,129,131,132,136,139,146,147,151,153,154,155,156,157,158,159,160,161,164 +0400_00276 57,72,82,83,96,109,123,131,132,137,139,140,146,152,153,154,155,157,159,162,164,165 +0400_00277 37,65,75,77,80,85,89,92,93,97,98,106,110,113,117,120,121,122,127,136,137,142,143,144,148,149,150,154,156,158,159,160,161,162,163,164,165 +0400_00278 84,123,131,133,135,139,151,154,156,157,158,159,161,162,163,164,165 +0400_00279 24,49,54,56,63,70,71,84,89,90,94,95,102,104,111,113,119,122,123,124,127,130,131,133,135,136,139,140,142,143,144,146,148,150,151,152,154,155,156,157,158,159,161,162,163,164,165 +0400_00280 54,65,79,83,84,90,91,92,95,96,104,105,110,111,117,121,131,137,142,151,154,155,156,158,161,162,163,164,165 +0400_00281 37,38,43,54,65,75,77,79,80,83,85,89,92,93,95,96,97,98,105,106,110,113,117,120,121,122,127,131,136,137,142,143,144,146,148,149,150,151,154,156,158,159,160,161,162,163,164,165 +0400_00282 37,38,65,75,77,79,80,83,85,89,92,93,95,96,97,98,105,106,110,113,117,120,121,122,127,136,137,142,143,144,148,149,150,151,154,156,158,159,160,161,162,163,164,165 +0400_00283 24,49,54,56,63,70,71,84,90,94,95,102,104,111,119,122,123,124,130,131,133,135,136,139,140,142,146,148,151,154,155,156,157,158,159,161,162,163,164,165 +0400_00284 92,110,113,117,127,131,133,135,139,143,151,152,154,156,157,158,159,160,161,162,163,164,165 +0400_00285 53,54,66,72,74,82,89,90,91,92,95,97,100,104,109,110,111,112,115,117,123,131,132,136,138,139,140,146,147,149,151,152,153,154,155,156,157,158,159,160,161,164 +0400_00286 53,54,66,72,74,82,89,90,91,92,95,97,100,104,109,110,111,112,115,117,123,131,132,136,138,139,140,146,147,149,151,152,153,154,155,156,157,158,159,160,161,164 +0400_00287 53,54,84,95,97,113,123,127,131,133,135,139,143,144,146,150,151,152,154,156,157,158,159,161,162,163,164,165 +0400_00288 90,104,115,123,131,132,136,139,140,146,154,155,157,159,160,164 +0400_00289 53,54,72,89,113,123,127,131,139,140,143,144,146,150,152,154,157,159,162,163,164,165 +0400_00290 82,84,90,91,100,104,111,118,123,128,129,131,132,139,147,151,153,154,155,157,158,159,161,164 +0400_00291 82,86,93,100,104,111,115,116,147,151,153,155,158,160,161,162,163,165 +0400_00292 74,85,86,93,100,111,115,116,122,147,148,149,153,155,158,160,161,162,163,165 +0400_00293 32,33,36,51,55,58,59,60,61,67,69,73,81,83,88,89,92,94,96,102,105,106,110,112,117,120,121,124,127,130,136,137,143,144,146,148,151,154,156,158,159,161,162,163,164,165 +0400_00294 99,104,123,129,131,132,136,139,140,146,154,155,157,159,164 +0400_00295 53,84,89,97,113,123,127,131,133,135,139,143,144,146,150,151,152,154,156,157,158,159,161,162,163,164,165 +0400_00296 57,72,89,98,113,127,137,139,143,144,146,150,152,154,157,159,160,162,163,164,165 +0400_00297 53,54,57,72,82,89,90,91,98,105,109,113,120,123,125,126,127,131,132,137,139,140,143,144,145,146,150,152,153,154,155,157,159,162,163,164,165 +0400_00298 54,86,88,90,91,93,95,104,110,111,115,116,117,123,131,136,139,146,147,151,153,154,155,156,157,158,159,160,161,164 +0400_00299 37,38,43,65,75,77,79,80,83,85,89,92,93,95,96,97,98,105,106,110,113,117,120,121,122,127,131,136,137,142,143,144,146,148,149,150,151,154,156,158,159,160,161,162,163,164,165 +0400_00300 43,54,72,89,92,95,110,117,123,131,136,139,140,146,151,154,156,157,158,159,161,162,163,164,165 +0400_00301 37,38,65,75,77,79,80,83,85,89,92,93,95,96,97,98,105,106,110,113,117,120,121,122,127,136,137,142,143,144,148,149,150,151,154,156,158,159,160,161,162,163,164,165 +0400_00302 54,65,83,84,90,91,95,96,104,105,111,121,123,131,137,139,142,151,154,155,156,157,158,159,161,162,163,164,165 +0400_00303 54,65,83,84,90,91,95,96,104,105,111,121,123,131,137,139,142,151,154,155,156,157,158,159,161,162,163,164,165 +0400_00304 53,54,57,72,82,89,90,91,98,109,113,123,126,127,131,132,137,138,139,140,143,144,145,146,150,152,153,155,157,159,162,163,164,165 +0400_00305 65,82,83,84,90,91,96,100,104,105,111,121,131,137,142,147,151,153,155,156,158,161,162,163,165 +0400_00306 113,127,131,139,143,152,157,159,162,163,164,165 +0400_00307 90,91,104,118,123,129,131,132,136,139,140,146,147,154,155,157,159,164 +0400_00308 53,54,57,62,72,89,90,98,104,105,113,125,127,131,132,137,139,140,143,144,145,146,150,152,157,159,162,163,164,165 +0400_00309 38,54,57,62,65,72,75,77,79,80,83,84,85,86,88,89,90,91,92,93,95,96,97,98,105,110,115,117,120,121,122,127,131,132,133,135,137,139,142,143,146,148,150,151,152,153,155,156,157,158,159,160,161,162,163,164,165 +0400_00310 54,72,90,104,113,123,127,131,132,139,140,143,146,152,154,155,157,159,162,163,164,165 +0400_00311 104,123,132,139,154,155,157,159,162,163,164,165 +0400_00312 65,82,83,86,90,91,93,96,100,104,105,111,115,116,121,131,137,142,147,151,153,155,156,158,160,161,162,163,165 +0400_00313 54,66,72,90,104,112,114,115,123,131,132,139,146,149,152,154,155,157,159,160,164 +0400_00314 54,90,92,95,104,108,110,111,113,117,123,127,131,136,139,140,143,146,151,152,154,155,156,157,158,159,160,161,162,163,164,165 +0400_00315 65,83,96,105,113,121,127,131,137,139,143,151,152,156,157,161,162,163,164,165 +0400_00316 37,38,65,75,77,79,80,83,85,89,92,93,95,96,97,98,105,106,110,113,117,120,121,122,127,136,137,142,143,144,148,149,150,151,154,156,158,159,160,161,162,163,164,165 +0400_00317 50,54,76,82,92,95,99,100,104,108,110,117,123,131,132,136,139,146,149,151,153,154,155,156,157,158,159,160,161,164 +0400_00318 54,72,113,127,131,139,143,144,146,150,152,154,157,159,162,163,164,165 +0400_00319 65,83,90,91,96,104,105,113,121,123,127,131,132,137,139,143,146,151,152,154,155,156,157,159,161,162,163,164,165 +0400_00320 53,54,79,84,90,92,95,97,104,110,111,117,123,131,132,136,139,140,142,146,151,154,155,156,157,158,159,161,162,163,164,165 +0400_00321 65,83,90,91,96,97,104,105,111,118,121,127,132,137,143,144,147,151,152,154,156,161,162,163,164,165 +0400_00322 90,91,104,115,116,123,131,132,136,139,140,146,147,154,155,157,159,160,164 +0400_00323 54,82,90,92,95,100,104,108,110,114,115,117,123,128,131,132,136,139,146,149,151,153,154,155,156,157,158,159,160,161,164 +0400_00324 53,54,57,65,72,83,89,95,96,97,98,105,113,120,121,123,126,127,131,137,139,140,143,145,146,150,151,152,154,156,157,159,161,162,163,164,165 +0400_00325 54,86,88,90,91,92,93,95,104,108,110,111,115,116,117,123,131,136,139,146,147,149,151,153,154,155,156,157,158,159,160,161,164 +0400_00326 37,38,65,75,77,79,80,83,85,89,92,93,95,96,97,98,105,106,110,113,117,120,121,122,127,136,137,141,142,143,144,146,148,149,150,151,154,156,158,159,160,161,162,163,164,165 +0400_00327 39,40,48,51,55,58,59,60,61,64,67,69,73,81,88,102,106,112,124,130,136,139,146,148,159,160,162,163,164,165 +0400_00328 25,38,43,54,65,77,79,80,82,84,90,91,92,95,97,98,100,104,105,106,110,111,113,117,120,121,123,125,127,131,132,133,135,136,137,139,140,142,143,145,146,147,151,153,154,155,156,157,158,159,161,162,163,164,165 +0400_00329 65,82,83,90,91,92,96,100,104,105,108,110,111,113,116,117,121,127,131,137,139,142,143,147,151,152,153,154,155,156,157,158,159,160,161,162,163,164,165 +0400_00330 91,104,115,123,131,132,136,139,140,146,154,155,157,159,160,164 +0400_00331 53,54,66,72,89,90,91,99,104,112,113,123,126,127,131,132,136,139,140,143,144,145,146,150,152,154,157,159,162,163,164,165 +0400_00332 24,53,68,69,71,72,89,92,94,97,102,110,113,117,124,127,131,139,143,144,146,150,151,152,154,156,157,158,159,161,162,163,164,165 +0400_00333 54,65,95,97,98,105,113,121,123,125,127,131,136,137,139,140,143,145,146,151,152,154,156,157,159,161,162,163,164,165 +0400_00334 50,76,91,99,104,115,123,131,132,136,139,140,146,154,155,157,159,160,164 +0400_00335 54,74,82,92,95,100,104,110,111,115,117,123,129,131,132,136,139,146,149,151,153,154,155,156,157,158,159,160,161,164 +0400_00336 113,123,127,131,139,143,146,152,154,157,159,162,163,164,165 +0400_00337 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89,90,104,108,115,123,129,132,136,139,140,146,147,152,154,155,157,159,160,164 +0400_00354 123,131,136,139,140,144,146,150,154,157,159,162,163,164,165 +0400_00355 57,83,96,108,114,116,123,127,128,129,132,137,143,147,152,154,155,157,159,160,164,165 +0400_00356 72,93,113,123,126,127,131,139,140,143,144,146,150,152,154,157,159,160,162,163,164,165 +0400_00357 65,77,79,83,96,105,120,121,137,142,144,149,150,151,156,160,161,162,163,165 +0400_00358 54,82,90,91,92,95,100,104,110,111,117,118,123,128,129,131,132,136,139,140,146,147,151,153,154,155,156,157,158,159,161,164 +0400_00359 53,54,66,72,74,89,90,104,112,116,123,131,132,136,139,140,146,149,152,154,155,157,159,160,164 +0400_00360 57,83,89,96,123,137,139,146,154,157,159,162,164,165 +0400_00361 65,82,85,86,89,92,97,98,100,109,110,114,116,117,121,122,125,128,137,138,139,142,145,148,153,154,155,156,157,158,159,160,161,162,163,164,165 +0400_00362 53,54,79,82,84,88,90,91,92,95,100,104,110,111,117,123,128,131,132,136,138,139,140,142,146,147,151,153,154,155,156,157,158,159,161,164 +0400_00363 84,92,104,110,111,117,132,151,154,155,156,158,161,162,163,164,165 +0400_00364 66,83,89,90,91,92,96,104,110,111,112,114,115,116,117,121,127,132,136,137,143,149,150,151,154,155,156,158,159,160,161,164,165 +0400_00365 113,127,139,143,152,154,157,159,162,163,164,165 +0400_00366 36,37,43,54,77,79,81,83,88,90,91,96,101,104,105,106,110,111,117,118,120,121,123,127,128,129,131,132,136,137,139,142,143,146,147,151,153,154,155,156,157,158,159,161,164,165 +0400_00367 72,93,104,113,123,126,127,131,132,139,140,143,144,146,150,152,154,155,157,159,160,162,163,164,165 +0400_00368 38,47,59,64,65,77,79,80,81,83,88,93,96,98,105,120,121,137,142,151,156,160,161,162,163,165 +0400_00369 72,89,93,113,123,126,127,131,139,140,143,144,146,149,150,152,154,157,159,160,162,163,164,165 +0400_00370 8,11,19,36,47,54,66,74,79,81,83,84,85,88,92,95,96,97,105,110,112,117,120,121,122,123,127,131,133,136,137,139,140,142,143,146,148,149,150,151,154,156,157,158,159,160,161,162,163,164,165 +0400_00371 90,91,104,115,116,123,129,131,132,136,139,140,146,147,154,155,157,159,160,164 +0400_00372 90,91,104,118,123,128,129,131,132,136,139,140,146,147,154,155,157,159,164 +0400_00373 113,123,127,131,139,143,146,152,154,157,159,162,163,164,165 +0400_00374 54,82,92,95,100,104,110,111,117,123,129,131,132,136,139,146,151,153,154,155,156,157,158,159,161,162,163,164,165 +0400_00375 66,84,91,101,104,105,111,112,128,133,145,151,156,158,161,163,165 +0400_00376 54,72,113,127,131,139,143,144,150,152,157,159,160,162,163,164,165 +0400_00377 37,38,53,54,65,72,75,77,79,80,82,85,89,90,91,92,95,97,98,100,104,105,106,109,110,113,117,120,121,122,127,128,131,132,136,137,138,139,140,142,143,144,145,146,148,149,150,151,152,153,154,155,156,157,158,159,160,161,162,163,164,165 +0400_00378 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53,84,97,123,131,133,135,139,144,150,151,154,156,157,158,159,161,162,163,164,165 +0400_00388 82,100,110,117,151,153,154,155,158,161,162,163,164,165 +0400_00389 54,72,90,104,123,131,132,139,146,152,154,155,157,159,162,163,164,165 +0400_00390 99,113,123,127,131,139,143,146,152,154,157,159,162,163,164,165 +0400_00391 83,90,92,96,104,105,110,111,117,121,127,132,135,137,143,144,151,154,156,158,161,162,163,164,165 +0400_00392 65,83,84,90,91,95,96,104,105,109,111,114,121,123,126,128,131,137,142,151,153,154,155,156,157,158,159,160,161,162,163,164,165 +0400_00393 113,123,127,131,139,143,146,152,154,157,159,160,162,163,164,165 +0400_00394 53,54,65,83,95,96,97,105,113,121,127,131,137,139,143,151,152,156,157,161,162,163,164,165 +0400_00395 72,93,99,113,123,126,127,131,139,140,143,144,146,150,152,154,157,159,160,162,163,164,165 +0400_00396 37,43,54,77,79,83,90,91,96,104,106,108,110,111,116,117,118,120,121,123,127,128,129,131,132,136,137,139,142,143,146,147,150,151,154,155,156,157,158,159,160,161,164,165 +0400_00397 54,74,90,92,95,104,108,110,111,115,117,123,131,136,139,141,146,149,151,154,155,156,157,158,159,160,161,164 +0400_00398 54,65,72,83,90,91,96,104,105,121,123,131,132,137,139,146,151,152,154,155,156,157,159,161,162,163,164,165 +0400_00399 54,72,74,90,104,115,123,131,132,139,146,149,152,154,155,157,159,160,164 +0400_00400 38,50,54,65,74,76,77,79,80,82,83,91,96,98,99,100,105,116,120,121,131,133,135,137,142,149,151,153,155,156,158,160,161,162,163,165 +0400_00401 54,65,83,90,91,92,95,96,104,105,108,110,111,117,121,123,131,136,137,139,142,146,151,154,155,156,157,158,159,160,161,162,163,164,165 +0400_00402 54,65,83,90,91,92,95,96,104,105,108,110,111,117,121,123,131,136,137,139,142,146,151,154,155,156,157,158,159,160,161,162,163,164,165 +0400_00403 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53,89,99,113,125,127,131,139,143,145,146,152,157,159,162,163,164,165 +0400_00412 24,49,56,63,70,71,94,102,113,119,122,124,127,130,133,135,139,143,146,148,152,156,157,158,159,161,162,163,164,165 +0400_00413 54,82,92,95,99,100,104,110,117,123,131,132,136,139,146,151,153,154,155,156,157,158,159,161,162,163,164,165 +0400_00414 57,98,105,113,123,125,127,137,143,145,152,154,159,162,163,164,165 +0400_00415 65,83,90,91,96,104,105,121,123,131,132,137,139,151,154,155,156,157,159,161,162,163,164,165 +0400_00416 65,82,83,90,91,96,104,105,109,121,131,132,137,139,147,151,153,155,156,157,161,162,163,164,165 +0400_00417 1,65,83,90,91,96,104,105,121,123,131,132,137,139,144,150,151,154,155,156,157,159,161,162,163,164,165 +0400_00418 53,54,57,62,72,89,98,105,113,125,127,131,137,139,140,143,144,145,146,150,152,154,157,159,162,163,164,165 +0400_00419 53,54,72,89,109,113,114,115,123,126,127,131,132,139,140,143,144,146,147,150,152,153,154,155,157,159,160,162,163,164,165 +0400_00420 89,108,109,114,123,126,129,132,136,138,140,146,149,153,154,155,157,159,160,164 +0400_00421 54,72,74,82,90,95,97,100,104,105,109,113,116,125,126,127,131,132,138,139,143,145,149,151,152,153,155,156,157,158,159,160,161,162,163,164,165 +0400_00422 72,93,113,123,126,127,139,140,143,144,146,149,150,152,154,157,159,160,162,163,164,165 +0400_00423 74,85,86,93,95,100,109,111,115,116,122,125,126,132,138,145,147,148,149,152,153,155,157,158,160,161,162,163,164,165 +0400_00424 99,113,123,127,131,139,143,146,152,154,157,159,162,163,164,165 +0400_00425 17,123,139,154,157,159,162,163,164,165 +0400_00426 84,109,114,123,126,133,135,151,153,154,155,156,157,158,159,160,161,162,163,164,165 +0400_00427 47,51,59,60,61,64,65,67,73,77,79,81,83,88,90,93,95,96,97,98,102,105,106,111,113,116,120,121,124,125,126,127,132,137,141,142,143,144,145,146,148,149,150,151,152,153,155,156,157,159,160,161,162,163,164,165 +0400_00428 66,84,91,101,104,105,108,111,112,115,128,133,145,149,151,156,158,160,161,163,165 +0400_00429 83,92,96,105,110,117,121,127,135,137,143,144,150,151,154,156,158,160,161,162,163,164,165 +0400_00430 50,54,76,79,84,90,92,95,97,99,104,109,110,111,114,116,117,123,126,127,128,131,132,133,136,140,141,142,143,146,149,150,151,152,153,154,155,156,157,158,159,160,161,163,164,165 +0400_00431 19,50,57,74,76,85,86,93,99,100,105,109,111,113,115,116,122,125,137,138,144,145,147,148,149,152,153,155,157,158,160,161,162,163,164,165 +0400_00432 34,99,113,127,139,143,152,157,162,163,164,165 +0400_00433 53,54,57,72,82,89,90,91,98,104,109,123,126,127,131,132,137,138,139,140,143,146,150,152,153,155,157,159,163,164,165 +0400_00434 32,33,38,51,52,55,58,59,60,61,62,64,65,67,73,75,77,79,80,81,83,85,86,88,92,94,95,96,97,98,100,102,105,106,108,109,110,111,112,113,114,115,116,117,118,120,121,122,124,125,126,127,129,130,136,137,138,140,141,142,143,144,145,146,147,148,149,150,151,152,153,154,155,156,157,158,159,160,161,162,163,164,165 +0400_00435 53,89,93,113,123,126,127,131,139,140,143,144,146,150,152,154,157,159,160,162,163,164,165 +0400_00436 57,72,89,98,109,116,123,126,127,132,136,137,140,141,143,146,149,150,152,153,154,155,157,159,160,163,164,165 +0400_00437 37,38,43,53,65,77,79,80,89,92,95,97,98,105,106,110,113,117,120,121,125,127,131,136,137,142,143,144,145,149,150,151,154,156,159,160,161,162,163,164,165 +0400_00438 19,36,59,62,72,74,75,79,81,85,86,88,92,93,95,100,105,110,111,113,115,116,117,120,121,122,123,125,126,127,135,136,137,138,140,141,142,143,144,145,146,147,148,149,150,152,153,154,155,156,157,158,159,160,161,162,163,164,165 +0400_00439 41,66,72,74,85,86,93,100,108,111,112,113,115,116,118,122,125,126,127,128,129,138,140,141,142,143,144,145,146,147,148,149,150,152,153,155,157,158,159,160,161,162,163,164,165 +0400_00440 72,89,108,109,114,123,126,136,138,140,141,146,149,152,153,154,155,157,159,160,164 +0400_00441 90,91,104,118,123,128,129,131,132,136,139,140,146,147,154,155,157,159,164 +0400_00442 65,83,96,99,105,121,123,131,137,139,151,154,156,157,159,161,162,163,164,165 +0400_00443 24,45,49,50,56,62,63,70,71,76,85,86,93,94,95,97,98,99,100,102,109,111,115,116,119,121,122,123,124,125,126,129,130,132,133,135,136,137,138,140,141,142,145,146,147,148,149,150,151,153,154,155,156,157,158,159,160,161,162,163,164,165 +0400_00444 14,36,67,81,83,84,88,90,91,92,96,104,110,111,117,118,120,124,128,129,132,137,147,151,153,154,155,156,158,161,164,165 +0400_00445 108,109,114,123,126,128,129,132,136,138,140,146,147,149,153,154,155,157,159,160,164 +0400_00446 54,66,72,90,91,96,104,105,108,112,113,115,116,118,127,128,129,131,132,139,143,144,145,146,147,150,152,157,159,160,162,163,164,165 +0400_00447 65,83,90,91,96,104,105,121,123,131,132,137,139,147,151,154,155,156,157,159,161,162,163,164,165 +0400_00448 30,49,74,85,86,89,93,95,100,108,112,114,115,116,118,122,123,126,128,129,132,136,140,141,146,147,148,149,152,153,154,155,157,158,159,160,161,164 +0400_00449 75,79,83,85,90,91,92,95,96,104,105,108,109,110,111,114,115,117,118,121,122,123,126,128,129,131,136,137,139,140,141,142,146,147,148,149,150,151,153,154,155,156,157,158,159,160,161,163,164,165 +0400_00450 65,83,96,105,121,137,151,156,161,162,163,165 +0400_00451 82,86,93,97,100,104,111,113,115,116,125,126,127,132,143,144,145,147,149,150,151,152,153,155,157,158,160,161,162,163,164,165 +0400_00452 19,74,75,80,85,86,93,100,105,108,111,115,116,118,121,122,125,128,135,137,138,142,144,145,147,148,149,153,155,156,158,160,161,162,163,165 +0400_00453 66,75,85,86,90,91,97,98,100,104,111,112,118,121,122,128,129,132,137,138,139,145,147,148,152,153,155,157,158,161,162,163,164,165 +0400_00454 54,57,66,72,74,85,86,89,90,91,93,95,97,98,104,108,111,112,114,115,116,120,122,123,126,127,131,132,133,136,137,139,140,141,143,145,146,148,149,150,152,154,155,156,157,158,159,160,161,163,164,165 +0400_00455 65,83,90,91,93,96,105,116,121,123,126,132,137,151,154,155,156,157,159,160,161,162,163,164,165 +0400_00456 19,50,74,76,85,86,93,99,100,105,111,115,116,118,122,125,144,145,147,148,149,153,155,158,160,161,162,163,165 +0400_00457 26,50,53,66,72,76,82,89,90,91,96,99,104,105,108,109,112,115,116,118,127,128,129,131,132,136,139,140,143,145,146,147,149,150,152,153,154,155,157,159,160,163,164,165 +0400_00458 54,79,82,84,86,88,90,91,92,95,100,104,108,110,111,114,115,116,117,118,123,128,129,131,132,136,138,139,140,142,146,147,151,153,154,155,156,157,158,159,160,161,164 +0400_00459 99,123,139,154,157,159,162,163,164,165 +0400_00460 65,83,90,91,96,104,105,118,121,123,131,132,137,139,147,151,154,155,156,157,159,161,162,163,164,165 +0400_00461 90,91,104,118,123,128,129,131,132,136,139,140,146,147,154,155,157,159,164 +0400_00462 90,91,104,118,123,129,132,139,147,154,155,157,159,162,163,164,165 +0400_00463 93,99,113,126,127,143,144,150,152,154,157,159,160,162,163,164,165 +0400_00464 26,50,53,66,72,76,82,89,90,91,96,99,104,105,108,109,112,115,116,118,127,128,129,131,132,136,139,140,143,145,146,147,149,150,152,153,154,155,157,159,160,163,164,165 +0400_00465 82,90,91,104,109,118,123,128,129,131,132,139,146,147,153,154,155,157,159,164 +0400_00466 32,33,37,43,51,55,58,59,60,61,64,67,69,73,77,81,82,88,89,90,91,94,97,100,102,104,106,110,111,112,114,115,116,117,118,124,130,131,136,142,146,147,148,149,151,153,154,155,156,158,159,160,161,162,163,164,165 +0400_00467 65,75,77,79,83,85,95,96,97,109,114,120,121,122,123,126,137,142,144,148,149,150,153,154,155,156,157,158,159,160,161,162,163,164,165 +0400_00468 54,72,90,91,104,108,114,115,116,118,123,128,129,131,132,139,146,147,152,154,155,157,159,160,164 +0400_00469 36,59,64,75,80,81,85,86,88,93,98,100,105,108,111,115,116,118,120,121,122,125,128,129,135,137,138,142,144,145,147,148,149,150,153,155,156,158,160,161,162,163,165 +0400_00470 65,83,90,91,96,105,108,109,114,121,123,126,129,132,137,151,153,154,155,156,157,159,160,161,162,163,164,165 +0400_00471 54,82,90,91,92,95,100,104,108,110,111,114,115,116,117,118,123,128,129,131,132,136,139,146,147,151,153,154,155,156,157,158,159,160,161,164 +0400_00472 30,49,74,85,86,89,93,95,100,108,112,114,115,116,118,122,123,126,128,129,132,136,140,141,146,147,148,149,152,153,154,155,157,158,159,160,161,164 +0400_00473 109,113,114,115,123,126,127,132,139,143,146,147,152,153,154,155,157,159,160,162,163,164,165 +0400_00474 24,45,49,50,56,62,63,70,71,76,93,94,97,98,99,102,119,121,122,123,124,126,130,133,135,136,137,140,141,142,144,145,146,148,149,150,151,154,156,157,158,159,160,161,162,163,164,165 +0400_00475 53,89,113,123,127,131,139,143,144,146,150,152,154,157,159,160,162,163,164,165 +0400_00476 26,50,66,72,76,82,91,96,99,104,105,108,109,112,115,116,118,127,128,129,131,132,136,139,140,143,145,146,147,149,150,152,153,154,155,157,159,160,163,164,165 +0400_00477 26,50,66,72,76,89,90,91,96,99,104,105,108,109,112,115,116,118,123,126,127,128,129,131,132,136,139,140,141,143,145,146,147,149,150,152,153,154,155,157,159,160,163,164,165 +0400_00478 26,50,53,66,72,76,82,89,90,91,96,99,104,105,108,109,112,115,116,118,127,128,129,131,132,136,139,140,143,145,146,147,149,150,152,153,154,155,157,159,160,163,164,165 +0400_00479 105,113,123,125,126,127,136,140,141,143,144,145,146,149,150,152,154,157,159,160,162,163,164,165 +0400_00480 123,125,136,139,145,146,152,154,157,159,160,162,163,164,165 diff --git a/processed_data/0400/0400_fingerprints_maccs_isomeric_success.tsv b/processed_data/0400/0400_fingerprints_maccs_isomeric_success.tsv new file mode 100644 index 000000000..78198b548 --- /dev/null +++ b/processed_data/0400/0400_fingerprints_maccs_isomeric_success.tsv @@ -0,0 +1,481 @@ +id bits.on +0400_00001 62,65,75,80,83,85,86,93,96,98,100,108,111,115,116,118,120,121,122,137,142,147,148,150,153,156,158,160,161,162,163,165 +0400_00002 53,80,82,84,86,90,91,100,104,111,118,128,129,131,138,142,147,151,153,155,158,161 +0400_00003 53,80,82,84,86,90,100,104,111,118,128,129,131,138,142,147,151,153,155,158,161 +0400_00004 53,80,82,84,86,90,91,100,104,111,118,128,129,131,138,142,147,151,153,155,158,161 +0400_00005 53,80,82,84,86,90,91,92,100,104,108,110,111,116,117,118,128,129,131,138,142,147,151,153,154,155,156,158,160,161,164 +0400_00006 53,80,82,84,90,100,104,111,118,131,138,142,147,151,153,155,158,161 +0400_00007 53,65,77,79,80,82,83,84,90,96,100,104,111,120,121,131,137,142,147,151,153,155,156,158,161,162,165 +0400_00008 82,84,90,91,100,104,111,118,129,131,138,142,147,151,153,155,158,161 +0400_00009 82,84,90,91,100,104,111,118,128,129,131,138,142,147,151,153,155,158,161 +0400_00010 65,75,77,79,80,82,83,84,85,93,96,100,104,108,111,116,120,121,122,137,142,144,147,148,150,151,153,155,156,158,160,161,162,165 +0400_00011 53,54,65,77,79,80,82,83,84,90,91,95,96,104,109,111,120,121,131,137,139,142,151,153,155,156,157,158,161,162,164,165 +0400_00012 54,82,84,90,91,95,100,104,111,123,129,131,132,139,142,146,147,151,152,153,154,155,156,157,158,159,161,164 +0400_00013 54,82,84,90,91,95,100,104,111,118,123,129,131,139,142,147,151,153,154,155,156,157,158,159,161,164 +0400_00014 54,82,84,90,91,95,100,104,111,118,123,131,139,142,147,151,153,154,155,156,157,158,159,161,164 +0400_00015 53,54,79,82,84,90,95,97,100,104,111,123,131,139,142,151,153,154,155,156,157,158,159,161,164 +0400_00016 54,82,84,90,91,95,100,104,111,118,123,131,139,142,147,151,153,154,155,156,157,158,159,161,164 +0400_00017 53,54,65,77,79,80,83,84,90,95,96,104,111,120,121,123,131,137,139,142,151,154,155,156,157,158,159,161,162,164,165 +0400_00018 53,54,65,77,79,80,82,83,84,90,92,95,96,97,100,104,110,111,117,120,121,123,128,131,132,136,137,139,142,146,147,151,153,154,155,156,157,158,159,161,162,164,165 +0400_00019 30,49,74,84,85,86,90,91,93,95,100,104,108,111,112,115,116,118,122,123,129,141,142,147,148,149,151,153,154,155,156,157,158,159,160,161,164 +0400_00020 54,65,75,77,79,80,83,84,85,90,93,95,96,104,111,116,120,121,122,123,131,137,139,142,144,148,150,151,154,155,156,157,158,159,160,161,162,164,165 +0400_00021 53,54,57,72,82,84,89,90,91,95,97,98,109,123,127,131,132,133,137,139,140,143,146,150,151,152,153,155,156,157,158,159,161,163,164,165 +0400_00022 53,54,57,72,82,84,89,90,91,95,97,98,109,123,127,131,132,133,137,139,140,143,146,150,151,152,153,155,156,157,158,159,161,163,164,165 +0400_00023 53,54,57,72,82,84,89,90,91,95,97,98,109,123,127,131,132,133,137,139,140,143,146,150,151,152,153,155,156,157,158,159,161,163,164,165 +0400_00024 25,43,54,77,78,84,90,91,95,100,104,106,111,118,119,123,131,139,142,147,151,153,154,155,156,157,158,159,161,164 +0400_00025 54,84,90,91,95,104,111,118,123,131,136,139,140,142,146,147,151,154,155,156,157,158,159,161,164 +0400_00026 53,54,79,82,84,88,90,91,92,95,100,104,110,111,117,123,128,131,132,136,138,139,142,146,151,153,154,155,156,157,158,159,161,164 +0400_00027 54,82,86,91,95,100,104,109,111,118,128,129,131,132,138,139,147,151,153,155,157,158,159,161,164 +0400_00028 53,82,84,90,97,100,104,111,123,131,132,139,147,151,153,154,155,157,158,159,161,164 +0400_00029 32,33,51,54,58,60,61,67,69,73,84,86,88,90,91,93,94,95,102,104,111,112,115,116,117,119,123,124,130,131,132,136,139,142,146,147,148,151,153,154,155,156,157,158,159,160,161,164 +0400_00030 54,79,82,84,91,92,95,100,104,110,111,117,123,129,131,132,136,138,139,142,146,151,153,154,155,156,157,158,159,161,164 +0400_00031 29,43,48,53,54,57,69,72,84,89,90,91,95,97,98,102,106,109,112,123,124,126,127,130,131,132,133,137,139,140,143,146,148,150,151,152,153,155,156,157,158,159,161,163,164,165 +0400_00032 30,49,74,82,85,86,93,95,100,104,109,111,112,115,116,122,132,138,139,141,147,148,149,153,155,157,158,160,161,164 +0400_00033 29,43,48,53,69,82,84,90,97,100,102,104,106,111,112,124,130,131,132,138,139,146,147,148,151,153,155,158,159,161,164 +0400_00034 14,54,67,84,88,90,95,104,111,123,124,129,131,136,138,139,140,142,146,151,153,154,155,156,157,158,159,161,164 +0400_00035 25,43,54,77,78,84,90,91,95,100,104,106,111,118,119,123,129,131,139,142,147,151,153,154,155,156,157,158,159,161,164 +0400_00036 54,84,86,88,90,91,95,104,111,123,129,131,136,138,139,140,142,146,147,151,153,154,155,156,157,158,159,161,164 +0400_00037 53,65,82,84,90,91,95,97,98,100,108,109,113,121,127,129,131,137,138,139,142,143,144,150,151,152,153,155,156,157,158,159,160,161,162,163,164,165 +0400_00038 53,54,82,84,89,90,95,104,109,111,123,131,139,146,151,153,154,155,156,157,158,159,161,164 +0400_00039 53,54,72,82,84,89,90,91,95,97,104,109,123,131,132,139,140,146,151,152,153,154,155,156,157,158,159,161,164 +0400_00040 54,82,86,93,95,100,104,115,123,131,132,139,151,153,154,155,157,158,159,160,161,164 +0400_00041 53,54,80,84,90,92,95,97,104,110,111,117,123,131,132,136,139,142,146,151,154,155,156,157,158,159,161,164 +0400_00042 39,40,48,53,54,55,57,58,60,61,67,69,72,73,84,88,89,90,91,95,97,98,102,106,109,112,123,124,126,127,130,131,132,133,136,137,139,140,143,146,148,150,151,152,153,155,156,157,158,159,161,163,164,165 +0400_00043 29,43,48,69,82,84,90,91,95,100,102,104,106,109,111,112,124,126,130,131,132,138,139,140,146,147,148,151,153,155,157,158,159,161,164 +0400_00044 53,54,72,89,127,131,139,140,143,146,150,152,157,159,163,164,165 +0400_00045 40,51,53,55,58,60,61,67,69,73,82,84,88,90,97,100,102,104,111,124,130,131,132,138,139,147,148,151,153,155,158,159,161,164 +0400_00046 29,30,43,48,49,69,74,85,86,90,91,93,95,100,102,106,109,111,112,115,116,122,124,126,130,131,132,138,139,140,141,146,147,148,149,153,155,157,158,159,160,161,164 +0400_00047 54,84,90,91,92,95,104,110,111,117,123,131,132,136,139,142,146,147,151,154,155,156,157,158,159,161,164 +0400_00048 54,84,95,123,131,139,151,154,156,157,158,159,160,161,164 +0400_00049 53,54,84,90,95,97,104,111,123,131,132,136,139,140,146,151,154,155,156,157,158,159,161,164 +0400_00050 39,40,48,51,53,55,58,60,61,67,69,73,82,84,88,90,97,100,102,104,106,111,112,124,130,131,132,136,138,139,146,147,148,151,153,155,158,159,161,164 +0400_00051 54,84,95,123,131,139,151,154,156,157,158,159,160,161,164 +0400_00052 53,54,82,83,90,91,95,96,97,100,104,111,121,123,127,131,132,137,139,143,146,151,152,153,154,156,157,158,159,161,164,165 +0400_00053 53,54,84,89,95,123,131,139,146,151,152,154,156,157,158,159,160,161,164 +0400_00054 53,54,82,84,90,91,95,97,104,109,111,123,131,132,139,146,147,151,153,154,155,156,157,158,159,161,164 +0400_00055 30,49,74,85,86,89,93,95,100,104,108,112,115,122,123,132,139,141,146,148,149,152,153,154,155,157,158,159,160,161,164 +0400_00056 53,54,84,89,95,123,131,136,139,140,146,151,154,156,157,158,159,161,164 +0400_00057 1,30,49,74,85,86,89,93,95,100,104,108,112,115,122,123,132,139,141,146,148,149,152,153,154,155,156,157,158,159,160,161,164 +0400_00058 49,65,75,80,84,85,92,93,97,98,110,117,121,122,137,142,148,151,154,156,158,160,161,162,163,164,165 +0400_00059 53,54,84,89,95,123,131,139,146,151,152,154,156,157,158,159,160,161,164 +0400_00060 29,43,48,54,69,84,89,90,95,102,104,106,109,111,112,123,124,126,130,131,136,139,140,146,148,151,153,154,155,156,157,158,159,161,164 +0400_00061 25,43,77,78,84,90,95,100,104,106,119,123,131,132,139,142,151,153,154,155,156,157,158,159,161,164 +0400_00062 82,84,90,91,100,104,111,118,123,131,132,139,147,151,153,154,155,157,158,159,161,164 +0400_00063 29,36,38,43,47,48,49,65,69,75,77,80,81,83,84,85,88,90,91,96,98,100,102,106,108,109,112,116,120,121,122,124,126,128,130,131,132,133,135,137,138,139,140,142,144,146,147,148,149,150,151,153,155,156,157,158,159,160,161,162,163,164,165 +0400_00064 53,54,82,83,90,91,95,96,97,100,104,111,121,123,127,131,132,137,139,143,146,151,152,153,154,156,157,158,159,161,164,165 +0400_00065 29,30,48,49,54,72,74,82,85,86,89,90,93,95,100,102,104,106,109,111,112,115,116,122,124,126,128,130,131,132,138,139,140,141,146,147,148,149,152,153,155,157,158,159,160,161,164 +0400_00066 54,84,90,91,95,104,111,123,131,132,136,139,140,146,147,151,154,155,156,157,158,159,161,164 +0400_00067 82,85,86,91,95,100,104,109,111,118,122,123,128,129,131,132,138,139,140,146,147,148,153,154,155,157,158,159,161,164 +0400_00068 37,43,54,77,82,84,90,91,95,100,104,106,110,111,117,118,123,131,136,139,142,146,147,151,153,154,155,156,157,158,159,161,164 +0400_00069 13,24,30,49,71,74,85,86,93,94,102,112,122,124,141,148,149,158,160,161,164 +0400_00070 53,54,57,72,82,89,90,91,98,109,123,127,131,132,137,139,140,143,146,150,152,153,155,157,159,163,164,165 +0400_00071 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39,40,48,51,53,54,55,58,60,61,67,69,73,84,88,90,95,97,102,104,106,111,112,123,124,130,131,132,136,139,140,146,148,151,153,154,155,156,157,158,159,161,164 +0400_00079 25,43,77,78,84,93,106,119,131,142,151,156,158,160,161 +0400_00080 29,43,48,53,54,57,69,72,82,89,90,91,98,102,106,109,112,123,124,126,127,130,131,132,137,139,140,143,146,148,150,152,153,155,157,159,163,164,165 +0400_00081 37,38,43,53,54,77,80,84,95,97,106,110,117,123,131,136,139,140,142,146,151,154,156,157,158,159,161,164 +0400_00082 1,53,54,57,72,82,89,90,91,98,109,112,123,127,131,132,137,138,139,140,143,146,150,152,153,155,157,159,163,164,165 +0400_00083 29,43,48,53,54,57,69,72,83,89,90,91,96,102,106,109,112,123,124,126,127,130,131,132,137,139,140,143,146,148,150,152,153,155,157,159,164,165 +0400_00084 22,54,66,84,90,95,104,111,112,123,131,133,139,151,154,156,157,158,159,161,164,165 +0400_00085 53,54,72,82,89,90,91,104,109,128,131,132,138,139,140,146,152,153,155,157,159,164 +0400_00086 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54,84,90,95,104,111,114,123,131,139,151,154,155,156,157,158,159,160,161,164 +0400_00104 54,72,82,84,95,100,104,113,127,131,132,139,143,144,146,150,151,152,153,155,157,158,159,161,162,163,164,165 +0400_00105 54,84,95,113,123,127,131,139,143,146,151,152,154,156,157,158,159,161,162,163,164,165 +0400_00106 53,54,72,82,89,90,91,109,123,131,132,136,139,140,146,152,153,154,155,157,159,164 +0400_00107 30,49,74,85,86,93,100,108,111,112,115,116,118,122,123,132,141,147,148,149,153,154,155,157,158,159,160,161,164 +0400_00108 53,54,57,72,82,89,90,91,92,95,97,98,109,110,117,123,127,131,132,133,137,139,140,143,146,150,151,152,153,154,155,156,157,158,159,160,161,163,164,165 +0400_00109 29,43,48,53,69,72,82,89,90,91,102,106,109,112,124,126,130,131,132,138,139,140,146,148,152,153,155,157,159,164 +0400_00110 54,90,91,93,95,104,108,111,116,123,131,132,136,139,140,146,147,151,154,155,156,157,158,159,160,161,164 +0400_00111 25,43,77,78,84,85,86,90,93,95,100,104,106,115,119,122,123,131,132,139,142,148,151,153,154,155,156,157,158,159,160,161,164 +0400_00112 54,66,74,84,95,112,123,131,139,149,151,154,156,157,158,159,160,161,164 +0400_00113 49,65,75,85,93,97,98,121,122,123,137,148,154,157,158,159,160,161,162,163,164,165 +0400_00114 29,30,37,38,48,49,54,57,62,65,69,72,74,75,77,80,83,84,85,86,89,90,91,92,93,95,96,97,98,100,102,106,109,110,111,112,113,115,116,117,120,121,122,124,126,127,130,131,132,133,135,136,137,138,139,140,141,142,143,144,146,147,148,149,150,151,152,153,154,155,156,157,158,159,160,161,162,163,164,165 +0400_00115 53,65,77,79,83,96,97,104,111,120,121,123,131,132,137,139,142,151,154,155,156,157,159,161,162,164,165 +0400_00116 84,113,127,131,133,135,139,143,151,152,156,157,158,161,162,163,164,165 +0400_00117 54,84,90,95,104,111,114,123,131,139,151,154,155,156,157,158,159,160,161,164 +0400_00118 53,54,57,72,82,83,89,90,91,96,98,109,112,120,123,126,127,128,131,132,137,138,139,140,143,145,146,150,152,153,155,157,159,163,164,165 +0400_00119 53,82,84,90,97,100,115,123,131,139,151,153,154,155,157,158,159,160,161,164 +0400_00120 54,82,83,90,91,95,96,100,104,111,118,121,123,131,137,139,147,151,153,154,156,157,158,159,161,164,165 +0400_00121 25,43,53,74,77,78,80,84,85,86,93,106,119,122,131,142,148,149,151,156,158,160,161 +0400_00122 54,84,90,91,95,104,111,118,123,131,132,136,139,140,146,147,151,154,155,156,157,158,159,161,164 +0400_00123 53,54,57,72,82,89,90,92,95,97,98,104,109,110,112,117,123,127,131,132,133,136,137,139,140,143,146,150,151,152,153,154,155,156,157,158,159,160,161,163,164,165 +0400_00124 53,54,57,72,82,89,90,91,98,109,120,123,126,127,131,132,137,138,139,140,143,145,146,150,152,153,155,157,159,163,164,165 +0400_00125 43,47,73,77,81,84,88,106,131,142,151,156,158,161 +0400_00126 54,82,83,90,91,95,96,100,104,111,118,121,123,131,137,139,147,151,153,154,156,157,158,159,161,164,165 +0400_00127 19,53,54,57,72,83,89,90,91,96,98,105,109,120,123,127,131,132,137,139,140,143,146,150,152,153,157,159,163,164,165 +0400_00128 65,82,89,91,95,97,98,109,113,121,127,131,137,139,143,144,146,150,152,153,154,155,156,157,159,160,161,162,163,164,165 +0400_00129 54,84,90,91,95,104,111,118,123,131,132,136,139,140,146,147,151,154,155,156,157,158,159,161,164 +0400_00130 53,54,57,72,82,89,90,91,92,95,97,98,109,110,117,123,127,131,132,133,137,139,140,143,146,150,151,152,153,154,155,156,157,158,159,160,161,163,164,165 +0400_00131 54,84,89,90,95,104,109,111,116,123,126,131,136,139,140,146,151,153,154,155,156,157,158,159,160,161,164 +0400_00132 54,82,86,93,95,100,104,113,115,127,131,132,139,143,151,152,153,155,157,158,159,160,161,162,163,164,165 +0400_00133 37,38,43,53,54,77,79,80,83,84,89,92,95,96,97,106,110,117,120,121,127,131,133,136,137,142,143,146,150,151,154,156,158,159,161,164,165 +0400_00134 37,43,54,77,82,84,90,91,95,100,104,106,110,111,117,118,123,129,131,136,139,142,146,147,151,153,154,155,156,157,158,159,161,164 +0400_00135 53,54,57,72,82,89,90,91,92,95,97,98,109,110,117,123,127,131,132,133,137,139,140,143,146,150,151,152,153,154,155,156,157,158,159,160,161,163,164,165 +0400_00136 53,54,57,72,82,83,89,90,91,96,98,109,112,120,123,126,127,128,131,132,137,138,139,140,143,146,150,152,153,155,157,159,163,164,165 +0400_00137 38,54,65,75,77,78,79,80,83,85,93,96,98,105,119,120,121,122,131,133,135,137,142,148,151,156,158,160,161,162,163,165 +0400_00138 53,54,57,72,82,89,90,91,98,104,109,127,129,131,132,137,138,139,140,143,146,150,152,153,155,157,159,163,164,165 +0400_00139 30,49,74,85,86,89,93,95,100,108,112,115,122,123,126,132,136,140,141,146,148,149,152,153,154,155,157,158,159,160,161,164 +0400_00140 53,54,66,72,89,90,91,104,112,123,127,131,132,139,140,143,146,150,152,154,157,159,163,164,165 +0400_00141 54,84,86,88,90,91,95,104,111,123,131,132,136,138,139,140,146,151,153,154,155,156,157,158,159,161,164 +0400_00142 36,81,83,84,88,90,91,95,96,104,111,127,133,137,143,147,150,151,153,154,156,158,161,164,165 +0400_00143 65,98,121,123,137,139,154,157,159,161,162,163,164,165 +0400_00144 93,113,126,127,143,152,154,157,159,160,162,163,164,165 +0400_00145 54,82,84,90,91,92,95,100,104,108,110,111,117,118,123,129,131,136,139,142,146,147,151,153,154,155,156,157,158,159,160,161,164 +0400_00146 54,82,84,95,100,104,113,127,131,132,139,143,151,152,153,155,157,158,159,161,162,163,164,165 +0400_00147 29,48,49,54,57,62,65,69,72,75,80,83,84,85,89,90,91,92,95,96,97,98,102,106,109,110,112,117,120,121,122,124,126,127,130,131,132,133,136,137,139,140,142,143,146,148,150,151,152,153,154,155,156,157,158,159,161,162,163,164,165 +0400_00148 30,49,74,85,86,93,95,100,108,109,111,112,115,116,122,123,126,132,138,141,147,148,149,153,154,155,157,158,159,160,161,164 +0400_00149 53,54,82,84,88,90,91,95,104,111,123,131,139,147,151,153,154,155,156,157,158,159,161,164 +0400_00150 82,84,90,91,100,104,111,118,123,129,131,132,139,147,151,153,154,155,157,158,159,161,164 +0400_00151 82,84,90,91,92,100,104,108,110,111,116,117,118,129,131,138,142,147,151,153,154,155,156,158,160,161,164 +0400_00152 54,72,82,86,93,95,100,104,113,115,127,131,132,139,143,144,146,150,151,152,153,155,157,158,159,160,161,162,163,164,165 +0400_00153 37,38,43,65,77,80,84,97,98,106,110,113,117,120,121,127,131,133,135,137,142,143,144,150,151,154,156,158,160,161,162,163,164,165 +0400_00154 29,37,38,48,57,62,65,69,72,75,77,80,82,83,84,85,89,92,95,96,97,98,101,102,105,106,109,110,112,113,117,120,121,122,124,127,130,131,132,133,135,136,137,139,140,142,143,144,146,148,150,151,152,153,154,155,156,157,158,159,161,162,163,164,165 +0400_00155 29,37,38,43,48,57,62,65,69,72,75,77,80,82,83,84,85,89,91,92,95,96,97,98,102,106,109,110,112,113,117,120,121,122,124,126,127,130,131,132,133,135,136,137,139,140,142,143,144,146,148,150,151,152,153,154,155,156,157,158,159,161,162,163,164,165 +0400_00156 54,82,95,100,104,110,117,123,131,132,136,139,146,151,153,154,155,157,158,159,161,164 +0400_00157 53,54,80,84,90,92,95,97,104,108,110,111,117,123,131,132,136,139,140,142,146,151,154,155,156,157,158,159,160,161,164 +0400_00158 37,43,53,54,77,80,89,90,91,92,95,97,98,104,106,110,111,117,120,121,123,127,131,132,136,137,139,140,142,143,146,151,154,156,157,158,159,161,163,164,165 +0400_00159 37,43,53,54,65,77,80,89,92,95,97,98,106,110,113,117,120,121,123,127,131,136,137,139,140,142,143,146,151,154,156,157,159,161,162,163,164,165 +0400_00160 39,40,48,51,55,58,59,60,61,64,67,69,73,81,88,102,106,112,113,124,127,130,131,136,139,140,143,146,148,152,157,159,162,163,164,165 +0400_00161 38,54,65,77,79,80,83,84,96,98,105,120,121,131,133,135,137,142,151,156,158,161,162,163,165 +0400_00162 37,38,53,54,57,62,65,72,75,77,80,82,83,84,85,89,90,91,92,95,96,97,98,106,109,110,113,117,120,121,122,127,131,132,133,135,137,139,140,142,143,144,146,148,150,151,152,153,154,155,156,157,158,159,161,162,163,164,165 +0400_00163 29,37,38,43,48,57,62,65,69,72,75,77,80,83,84,85,89,90,92,96,97,98,102,104,106,109,110,111,112,113,117,120,121,122,124,126,127,128,129,130,131,132,133,135,136,137,139,140,142,143,144,146,148,150,151,152,153,154,155,156,157,158,159,161,162,163,164,165 +0400_00164 29,38,43,48,53,54,57,62,65,69,72,75,77,79,80,83,84,85,89,90,91,92,95,96,97,102,106,109,110,112,117,120,121,122,124,126,127,130,131,132,133,135,136,137,139,140,142,143,144,146,148,150,151,152,153,154,155,156,157,158,159,161,162,164,165 +0400_00165 25,43,77,78,84,90,91,100,104,106,111,118,119,123,131,132,139,142,147,151,153,154,155,156,157,158,159,161,164 +0400_00166 54,82,92,95,100,104,110,116,117,123,131,132,136,139,146,151,153,154,155,156,157,158,159,160,161,164 +0400_00167 65,95,98,121,123,137,139,154,156,157,159,161,162,163,164,165 +0400_00168 54,82,90,91,95,98,100,104,111,118,121,123,129,131,137,139,147,151,153,154,156,157,158,159,161,163,164,165 +0400_00169 65,77,79,83,96,99,120,121,123,131,137,139,142,151,154,156,157,159,161,162,164,165 +0400_00170 54,72,82,84,93,95,100,104,113,126,127,131,132,139,143,144,146,150,151,152,153,155,157,158,159,160,161,162,163,164,165 +0400_00171 37,43,53,77,80,82,89,90,91,92,97,98,100,104,106,110,111,117,120,121,127,131,132,136,137,142,143,147,151,153,154,156,158,159,161,163,164,165 +0400_00172 37,43,53,65,77,80,89,92,97,98,106,110,113,117,120,121,127,131,136,137,142,143,151,154,156,159,161,162,163,164,165 +0400_00173 53,54,90,92,95,97,104,108,110,111,117,123,131,132,136,139,140,146,151,154,155,156,157,158,159,160,161,164 +0400_00174 54,84,95,113,123,127,131,133,135,139,143,144,146,150,151,152,154,156,157,158,159,161,162,163,164,165 +0400_00175 1,54,81,84,86,88,90,91,93,95,104,111,112,115,116,123,131,139,147,151,153,154,155,156,157,158,159,160,161,164 +0400_00176 65,97,98,121,123,137,139,154,157,159,161,162,163,164,165 +0400_00177 54,84,86,88,90,91,93,95,104,111,115,116,123,131,139,147,151,153,154,155,156,157,158,159,160,161,164 +0400_00178 54,72,84,90,91,95,104,111,113,123,127,131,139,140,143,144,146,150,151,152,154,155,156,157,158,159,161,162,163,164,165 +0400_00179 37,38,53,57,62,65,72,75,77,80,82,83,84,85,89,90,91,92,96,97,98,104,106,109,110,111,113,117,120,121,122,127,128,129,131,132,133,135,137,139,140,142,143,144,146,148,150,151,152,153,154,155,156,157,158,159,161,162,163,164,165 +0400_00180 29,38,43,48,54,57,62,65,69,72,75,77,79,80,83,85,89,90,91,92,95,96,97,98,102,105,106,109,110,112,113,117,120,121,122,124,126,127,130,131,132,133,136,137,139,140,142,143,146,148,150,151,152,153,154,155,156,157,158,159,161,162,163,164,165 +0400_00181 53,84,97,113,123,127,131,133,135,139,143,146,151,152,154,156,157,158,159,161,162,163,164,165 +0400_00182 65,95,97,98,121,123,131,136,137,139,140,144,146,150,154,156,157,159,161,162,163,164,165 +0400_00183 29,37,43,48,57,62,65,69,72,75,77,80,83,85,89,90,91,92,96,97,98,102,104,106,109,110,111,112,113,117,120,121,122,124,126,127,128,129,130,131,132,133,136,137,139,140,142,143,144,146,148,150,151,152,153,154,155,156,157,158,159,161,162,163,164,165 +0400_00184 54,72,82,84,91,100,104,111,113,127,131,139,143,144,147,150,151,152,153,155,157,158,159,161,162,163,164,165 +0400_00185 54,84,90,91,95,97,104,109,111,118,123,126,128,129,131,132,136,139,140,146,147,151,153,154,155,156,157,158,159,161,164 +0400_00186 38,54,65,77,79,80,83,92,95,96,97,98,105,110,113,117,120,121,127,131,137,142,143,151,154,156,161,162,163,164,165 +0400_00187 65,80,84,92,97,98,110,117,121,137,142,151,154,156,158,161,162,163,164,165 +0400_00188 29,37,38,43,48,53,54,57,62,65,69,72,75,77,79,80,83,85,89,90,91,92,95,96,97,98,102,105,106,109,110,112,113,117,120,121,122,124,126,127,130,131,132,133,136,137,139,140,142,143,146,148,150,151,152,153,154,155,156,157,158,159,161,162,163,164,165 +0400_00189 54,84,95,113,127,131,133,135,139,143,144,150,151,152,156,157,158,161,162,163,164,165 +0400_00190 53,54,66,72,89,90,91,104,112,123,131,132,136,139,140,146,152,154,155,157,159,164 +0400_00191 37,43,53,65,77,80,89,92,97,98,106,110,113,117,120,121,123,127,131,136,137,139,140,142,143,144,146,150,151,154,156,157,159,161,162,163,164,165 +0400_00192 53,65,82,89,90,91,95,97,98,108,109,113,121,127,129,131,137,138,139,143,144,146,150,152,153,155,156,157,159,160,161,162,163,164,165 +0400_00193 53,84,89,113,123,127,131,133,135,139,143,144,146,150,151,152,154,156,157,158,159,161,162,163,164,165 +0400_00194 53,54,84,89,95,113,123,127,131,133,135,139,143,144,146,150,151,152,154,156,157,158,159,161,162,163,164,165 +0400_00195 54,83,90,91,92,95,96,104,110,111,117,121,123,127,131,132,136,137,139,143,146,147,151,154,156,157,158,159,161,164,165 +0400_00196 54,83,90,91,92,95,96,104,110,111,117,121,123,127,131,132,136,137,139,143,146,147,151,154,156,157,158,159,161,164,165 +0400_00197 29,38,43,48,57,62,65,69,72,75,77,79,80,83,84,85,89,90,92,96,97,98,102,104,105,106,109,110,111,112,117,120,121,122,124,126,127,128,129,130,131,132,133,135,137,139,140,142,143,146,148,150,151,152,153,155,156,157,158,159,161,162,163,164,165 +0400_00198 54,83,90,91,92,95,96,104,110,111,117,121,123,127,131,132,136,137,139,143,146,147,151,154,156,157,158,159,161,164,165 +0400_00199 54,79,82,84,90,91,92,95,100,104,110,111,114,117,123,128,131,132,136,139,140,142,146,147,151,153,154,155,156,157,158,159,160,161,164 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29,38,48,57,62,65,69,72,75,77,79,80,82,83,84,85,89,92,95,96,97,98,101,102,105,106,109,110,112,117,120,121,122,124,127,130,131,132,133,135,137,139,140,142,143,146,148,151,152,153,155,156,157,158,159,161,162,163,164,165 +0400_00207 38,65,77,79,80,83,96,98,105,120,121,137,142,151,156,161,162,163,165 +0400_00208 54,82,92,95,100,104,108,110,111,114,117,123,129,131,132,136,139,146,151,153,154,155,156,157,158,159,160,161,164 +0400_00209 82,84,100,104,111,113,127,131,139,143,147,151,152,153,155,157,158,161,162,163,164,165 +0400_00210 38,54,57,62,65,72,75,77,79,80,83,84,85,86,88,89,90,91,92,95,96,97,98,104,105,110,111,117,120,121,122,123,127,129,131,132,133,135,137,138,139,140,142,143,146,147,148,150,151,152,153,154,155,156,157,158,159,161,162,163,164,165 +0400_00211 62,65,75,80,83,85,92,93,96,98,108,110,111,116,117,120,121,122,127,132,137,142,143,147,148,150,154,156,158,160,161,162,163,164,165 +0400_00212 90,104,123,131,132,136,139,140,146,147,154,155,157,159,164 +0400_00213 25,38,43,65,77,79,80,84,92,95,97,98,105,106,110,113,117,120,121,125,127,131,133,135,137,142,143,145,151,154,156,158,161,162,163,164,165 +0400_00214 54,65,80,82,92,95,97,98,100,104,110,117,121,123,131,132,136,137,139,142,146,151,153,154,155,156,157,158,159,161,162,163,164,165 +0400_00215 53,54,65,75,77,79,80,83,84,85,90,91,92,95,96,100,104,110,111,117,118,120,121,122,127,128,131,132,136,137,140,142,143,146,147,148,150,151,153,154,155,156,158,159,161,162,164,165 +0400_00216 29,37,43,48,57,62,65,69,72,75,77,80,83,85,89,90,91,92,96,97,98,102,104,106,109,110,111,112,113,117,120,121,122,124,126,127,128,129,130,131,132,133,136,137,139,140,142,143,144,146,148,150,151,152,153,154,155,156,157,158,159,160,161,162,163,164,165 +0400_00217 54,92,95,110,117,123,131,136,139,146,149,151,154,156,157,158,159,160,161,164 +0400_00218 39,40,48,51,53,55,58,59,60,61,64,67,69,73,81,84,88,97,102,106,112,124,130,131,133,135,136,139,144,146,148,150,151,156,158,159,161,162,163,164,165 +0400_00219 82,86,93,100,104,111,113,115,116,127,131,139,143,147,151,152,153,155,157,158,160,161,162,163,164,165 +0400_00220 54,74,84,90,95,104,111,115,123,131,139,149,151,154,155,156,157,158,159,160,161,164 +0400_00221 54,84,90,91,95,114,115,123,131,139,149,151,154,155,156,157,158,159,160,161,164 +0400_00222 65,80,92,93,97,98,110,117,121,137,142,151,154,156,158,160,161,162,163,164,165 +0400_00223 74,85,86,93,100,111,113,115,116,122,127,139,143,147,148,149,152,153,155,157,158,160,161,162,163,164,165 +0400_00224 30,49,74,85,86,89,93,95,100,108,112,114,115,122,123,126,128,132,136,140,141,146,148,149,152,153,154,155,157,158,159,160,161,164 +0400_00225 50,76,90,91,99,104,123,131,132,136,139,140,146,154,155,157,159,164 +0400_00226 37,53,57,62,65,72,75,77,80,82,83,85,89,90,91,92,96,97,98,104,106,109,110,111,113,117,120,121,122,127,128,129,131,132,133,136,137,139,140,142,143,144,146,148,150,151,152,153,154,155,156,157,158,159,161,162,163,164,165 +0400_00227 38,53,54,57,62,65,72,75,77,79,80,82,83,84,85,89,90,91,92,95,96,97,98,105,109,110,117,120,121,122,127,131,132,133,135,137,139,140,142,143,146,148,150,151,152,153,155,156,157,158,159,161,162,163,164,165 +0400_00228 53,89,123,131,136,139,140,146,154,157,159,160,164 +0400_00229 37,43,53,77,80,82,89,90,92,97,98,100,106,110,115,117,120,121,127,131,136,137,142,143,150,151,153,154,156,158,159,160,161,163,164,165 +0400_00230 53,54,72,89,113,123,127,131,139,140,143,144,146,150,152,154,157,159,162,163,164,165 +0400_00231 25,38,43,53,65,75,77,79,80,82,83,84,85,89,90,91,92,95,96,97,98,100,105,106,109,110,111,113,117,120,121,122,127,129,131,133,135,137,138,139,142,143,146,147,148,151,153,154,155,156,157,158,159,161,162,163,164,165 +0400_00232 37,43,53,65,77,80,89,92,97,98,106,110,113,117,120,121,127,131,136,137,142,143,144,150,151,154,156,159,160,161,162,163,164,165 +0400_00233 1,54,74,84,90,95,104,111,112,115,123,131,139,149,151,154,155,156,157,158,159,160,161,164 +0400_00234 54,72,90,91,104,118,123,131,132,136,139,140,146,147,152,154,155,157,159,164 +0400_00235 53,66,89,91,104,112,115,123,131,132,136,139,140,146,152,154,155,157,159,160,164 +0400_00236 65,82,83,84,90,91,96,100,104,105,111,113,121,127,131,137,139,142,143,147,151,152,153,155,156,157,158,161,162,163,164,165 +0400_00237 65,98,105,121,123,125,137,139,145,154,156,157,159,161,162,163,164,165 +0400_00238 53,54,57,72,82,89,90,91,92,95,97,98,109,110,117,123,126,127,131,132,133,136,137,139,140,143,146,149,150,151,152,153,154,155,156,157,158,159,160,161,163,164,165 +0400_00239 25,38,43,53,54,57,62,65,72,75,77,79,80,82,83,84,85,89,90,91,92,95,96,97,98,105,106,109,110,113,117,120,121,122,127,131,132,133,135,137,139,140,142,143,146,148,150,151,152,153,154,155,156,157,158,159,161,162,163,164,165 +0400_00240 53,54,72,89,90,104,123,131,132,136,139,140,146,152,154,155,157,159,164 +0400_00241 38,53,54,57,62,65,72,75,77,79,80,82,83,85,89,90,91,92,95,96,97,98,105,109,110,113,117,120,121,122,127,131,132,133,137,139,140,142,143,146,148,150,151,152,153,154,155,156,157,158,159,161,162,163,164,165 +0400_00242 65,92,98,110,113,117,121,127,137,143,151,154,156,161,162,163,164,165 +0400_00243 53,54,72,89,113,127,131,139,143,144,146,150,152,157,159,162,163,164,165 +0400_00244 82,90,91,92,100,104,108,110,111,116,117,118,123,131,132,136,139,146,147,151,153,154,155,156,157,158,159,160,161,164 +0400_00245 29,38,48,57,62,65,69,72,75,77,79,80,83,84,85,89,90,91,92,95,96,97,98,102,105,106,109,110,112,117,120,121,122,124,127,130,131,132,133,135,137,139,140,142,143,145,146,148,150,151,152,153,156,157,158,159,161,162,163,164,165 +0400_00246 54,84,90,91,95,104,111,114,115,116,118,123,131,139,147,151,154,155,156,157,158,159,160,161,164 +0400_00247 53,65,92,97,98,110,113,117,121,123,127,131,136,137,139,143,146,151,154,156,157,159,161,162,163,164,165 +0400_00248 54,84,90,91,95,114,115,123,131,139,149,151,154,155,156,157,158,159,160,161,164 +0400_00249 53,65,82,89,91,95,97,98,109,113,121,123,127,131,137,139,140,143,144,146,150,152,153,154,155,156,157,159,160,161,162,163,164,165 +0400_00250 54,65,83,84,90,91,95,96,104,105,111,113,121,123,127,131,137,139,142,143,146,151,152,154,155,156,157,158,159,161,162,163,164,165 +0400_00251 57,66,89,90,98,104,109,112,115,116,123,127,129,132,137,139,143,146,147,152,153,154,157,159,160,163,164,165 +0400_00252 82,84,100,151,153,155,158,161,162,163,165 +0400_00253 25,29,38,43,48,57,62,65,69,72,75,77,79,80,83,84,85,89,90,91,92,95,96,97,98,102,105,106,109,110,112,113,117,120,121,122,124,127,130,131,132,133,135,136,137,139,140,142,143,145,146,148,150,151,152,153,154,156,157,158,159,161,162,163,164,165 +0400_00254 57,66,89,90,98,104,109,112,115,116,123,127,129,132,137,139,143,146,147,152,153,154,157,159,160,163,164,165 +0400_00255 72,82,84,93,100,104,111,113,126,127,131,139,143,144,147,150,151,152,153,155,157,158,159,160,161,162,163,164,165 +0400_00256 79,82,84,85,86,91,92,100,104,108,110,111,114,116,117,122,129,131,133,135,138,142,147,148,149,151,153,154,155,156,158,160,161,162,163,164,165 +0400_00257 54,82,84,95,100,104,131,132,139,151,152,153,155,157,158,161,162,163,164,165 +0400_00258 57,65,75,77,79,83,85,93,96,108,109,111,114,116,120,121,122,123,127,128,129,137,142,143,144,148,149,150,153,154,155,156,157,158,159,160,161,162,164,165 +0400_00259 37,38,43,53,54,57,62,65,72,75,77,79,80,82,83,85,89,90,91,92,95,96,97,98,105,106,109,110,113,117,120,121,122,127,131,132,133,136,137,139,140,142,143,146,148,150,151,152,153,154,155,156,157,158,159,161,162,163,164,165 +0400_00260 37,38,43,53,54,65,75,77,79,80,83,85,89,92,93,95,96,97,98,105,106,110,113,117,120,121,122,127,131,136,137,142,143,144,146,148,150,151,154,156,158,159,160,161,162,163,164,165 +0400_00261 33,36,39,40,48,55,57,58,60,61,67,69,73,76,88,89,92,94,97,98,99,102,106,110,112,117,120,121,124,127,130,136,137,140,143,146,148,151,152,154,156,157,158,159,160,161,163,164,165 +0400_00262 37,38,54,65,75,77,79,80,83,85,89,92,93,95,96,97,98,105,106,110,113,117,120,121,122,127,131,136,137,142,143,144,148,150,151,154,156,158,159,160,161,162,163,164,165 +0400_00263 53,89,113,123,127,131,139,143,144,146,150,152,154,157,159,162,163,164,165 +0400_00264 54,84,90,91,95,97,104,111,123,131,132,133,135,136,139,142,144,146,150,151,152,154,155,156,157,158,159,161,162,163,164,165 +0400_00265 90,91,104,113,123,127,131,132,139,140,143,144,146,150,152,154,155,157,159,162,163,164,165 +0400_00266 32,33,51,55,58,59,60,61,64,67,69,73,75,79,81,82,83,84,85,86,88,89,90,91,92,93,94,96,97,100,102,106,108,110,111,112,113,114,116,117,118,121,122,124,126,127,128,129,130,131,136,137,138,140,142,143,144,146,147,148,149,150,151,152,153,154,155,156,157,158,159,160,161,162,163,164,165 +0400_00267 38,54,57,62,65,72,75,77,79,80,83,84,85,89,92,95,96,97,98,105,110,117,120,121,122,127,131,133,135,137,139,142,143,146,148,150,151,152,156,157,158,159,160,161,162,163,164,165 +0400_00268 37,38,53,54,65,75,77,79,80,83,85,89,92,93,95,96,97,98,105,106,110,113,117,120,121,122,127,131,136,137,142,143,144,148,150,151,154,156,158,159,160,161,162,163,164,165 +0400_00269 37,53,57,62,65,72,75,77,80,82,83,85,89,90,91,92,96,97,98,104,106,109,110,111,113,117,120,121,122,127,128,129,131,132,133,136,137,139,140,142,143,144,146,148,150,151,152,153,154,155,156,157,158,159,160,161,162,163,164,165 +0400_00270 21,24,38,43,45,49,56,57,63,70,71,74,76,77,79,82,83,85,86,88,90,91,93,94,95,96,97,99,100,102,104,108,111,115,119,122,124,128,129,130,131,132,137,138,141,142,146,147,148,149,151,152,153,155,156,158,159,160,161,162,164,165 +0400_00271 38,53,54,57,62,65,72,75,77,78,79,80,82,83,85,89,90,91,92,93,95,96,97,98,105,109,110,117,119,120,121,122,127,131,132,133,135,137,139,140,142,143,144,146,148,150,151,152,153,155,156,157,158,159,160,161,162,163,164,165 +0400_00272 53,54,66,74,82,89,90,95,100,104,109,112,113,116,127,131,132,138,139,141,143,144,146,149,150,151,152,153,155,156,157,158,159,160,161,162,163,164,165 +0400_00273 54,82,90,92,95,100,104,110,111,117,123,128,129,131,132,136,139,146,147,151,153,154,155,156,157,158,159,161,162,163,164,165 +0400_00274 54,72,74,82,84,90,92,95,97,100,104,109,110,111,113,116,117,126,127,131,132,138,139,142,143,146,149,151,152,153,154,155,156,157,158,159,160,161,162,163,164,165 +0400_00275 54,82,90,92,95,100,104,110,111,114,115,117,123,128,129,131,132,136,139,146,147,151,153,154,155,156,157,158,159,160,161,164 +0400_00276 57,72,82,83,96,109,123,131,132,137,139,140,146,152,153,154,155,157,159,162,164,165 +0400_00277 37,65,75,77,80,85,89,92,93,97,98,106,110,113,117,120,121,122,127,136,137,142,143,144,148,149,150,154,156,158,159,160,161,162,163,164,165 +0400_00278 84,123,131,133,135,139,151,154,156,157,158,159,161,162,163,164,165 +0400_00279 24,49,54,56,63,70,71,84,89,90,94,95,102,104,111,113,119,122,123,124,127,130,131,133,135,136,139,140,142,143,144,146,148,150,151,152,154,155,156,157,158,159,161,162,163,164,165 +0400_00280 54,65,79,83,84,90,91,92,95,96,104,105,110,111,117,121,131,137,142,151,154,155,156,158,161,162,163,164,165 +0400_00281 37,38,43,54,65,75,77,79,80,83,85,89,92,93,95,96,97,98,105,106,110,113,117,120,121,122,127,131,136,137,142,143,144,146,148,149,150,151,154,156,158,159,160,161,162,163,164,165 +0400_00282 37,38,65,75,77,79,80,83,85,89,92,93,95,96,97,98,105,106,110,113,117,120,121,122,127,136,137,142,143,144,148,149,150,151,154,156,158,159,160,161,162,163,164,165 +0400_00283 24,49,54,56,63,70,71,84,90,94,95,102,104,111,119,122,123,124,130,131,133,135,136,139,140,142,146,148,151,154,155,156,157,158,159,161,162,163,164,165 +0400_00284 92,110,113,117,127,131,133,135,139,143,151,152,154,156,157,158,159,160,161,162,163,164,165 +0400_00285 53,54,66,72,74,82,89,90,91,92,95,97,100,104,109,110,111,112,115,117,123,131,132,136,138,139,140,146,147,149,151,152,153,154,155,156,157,158,159,160,161,164 +0400_00286 53,54,66,72,74,82,89,90,91,92,95,97,100,104,109,110,111,112,115,117,123,131,132,136,138,139,140,146,147,149,151,152,153,154,155,156,157,158,159,160,161,164 +0400_00287 53,54,84,95,97,113,123,127,131,133,135,139,143,144,146,150,151,152,154,156,157,158,159,161,162,163,164,165 +0400_00288 90,104,115,123,131,132,136,139,140,146,154,155,157,159,160,164 +0400_00289 53,54,72,89,113,123,127,131,139,140,143,144,146,150,152,154,157,159,162,163,164,165 +0400_00290 82,84,90,91,100,104,111,118,123,128,129,131,132,139,147,151,153,154,155,157,158,159,161,164 +0400_00291 82,86,93,100,104,111,115,116,147,151,153,155,158,160,161,162,163,165 +0400_00292 74,85,86,93,100,111,115,116,122,147,148,149,153,155,158,160,161,162,163,165 +0400_00293 32,33,36,51,55,58,59,60,61,67,69,73,81,83,88,89,92,94,96,102,105,106,110,112,117,120,121,124,127,130,136,137,143,144,146,148,151,154,156,158,159,161,162,163,164,165 +0400_00294 99,104,123,129,131,132,136,139,140,146,154,155,157,159,164 +0400_00295 53,84,89,97,113,123,127,131,133,135,139,143,144,146,150,151,152,154,156,157,158,159,161,162,163,164,165 +0400_00296 57,72,89,98,113,127,137,139,143,144,146,150,152,154,157,159,160,162,163,164,165 +0400_00297 53,54,57,72,82,89,90,91,98,105,109,113,120,123,125,126,127,131,132,137,139,140,143,144,145,146,150,152,153,154,155,157,159,162,163,164,165 +0400_00298 54,86,88,90,91,93,95,104,110,111,115,116,117,123,131,136,139,146,147,151,153,154,155,156,157,158,159,160,161,164 +0400_00299 37,38,43,65,75,77,79,80,83,85,89,92,93,95,96,97,98,105,106,110,113,117,120,121,122,127,131,136,137,142,143,144,146,148,149,150,151,154,156,158,159,160,161,162,163,164,165 +0400_00300 43,54,72,89,92,95,110,117,123,131,136,139,140,146,151,154,156,157,158,159,161,162,163,164,165 +0400_00301 37,38,65,75,77,79,80,83,85,89,92,93,95,96,97,98,105,106,110,113,117,120,121,122,127,136,137,142,143,144,148,149,150,151,154,156,158,159,160,161,162,163,164,165 +0400_00302 1,54,65,83,84,90,91,95,96,104,105,111,121,123,131,137,139,142,144,150,151,154,155,156,157,158,159,161,162,163,164,165 +0400_00303 54,65,83,84,90,91,95,96,104,105,111,121,123,131,137,139,142,151,154,155,156,157,158,159,161,162,163,164,165 +0400_00304 53,54,57,72,82,89,90,91,98,109,113,123,126,127,131,132,137,138,139,140,143,144,145,146,150,152,153,155,157,159,162,163,164,165 +0400_00305 65,82,83,84,90,91,96,100,104,105,111,121,131,137,142,147,151,153,155,156,158,161,162,163,165 +0400_00306 113,127,131,139,143,152,157,159,162,163,164,165 +0400_00307 90,91,104,118,123,129,131,132,136,139,140,146,147,154,155,157,159,164 +0400_00308 53,54,57,62,72,89,90,98,104,105,113,125,127,131,132,137,139,140,143,144,145,146,150,152,157,159,162,163,164,165 +0400_00309 38,54,57,62,65,72,75,77,79,80,83,84,85,86,88,89,90,91,92,93,95,96,97,98,105,110,115,117,120,121,122,127,131,132,133,135,137,139,142,143,146,148,150,151,152,153,155,156,157,158,159,160,161,162,163,164,165 +0400_00310 54,72,90,104,113,123,127,131,132,139,140,143,146,152,154,155,157,159,162,163,164,165 +0400_00311 104,123,132,139,154,155,157,159,162,163,164,165 +0400_00312 65,82,83,86,90,91,93,96,100,104,105,111,115,116,121,131,137,142,147,151,153,155,156,158,160,161,162,163,165 +0400_00313 54,66,72,90,104,112,114,115,123,131,132,139,146,149,152,154,155,157,159,160,164 +0400_00314 54,90,92,95,104,108,110,111,113,117,123,127,131,136,139,140,143,146,151,152,154,155,156,157,158,159,160,161,162,163,164,165 +0400_00315 65,83,96,105,113,121,127,131,137,139,143,151,152,156,157,161,162,163,164,165 +0400_00316 37,38,65,75,77,79,80,83,85,89,92,93,95,96,97,98,105,106,110,113,117,120,121,122,127,136,137,142,143,144,148,149,150,151,154,156,158,159,160,161,162,163,164,165 +0400_00317 50,54,76,82,92,95,99,100,104,108,110,117,123,131,132,136,139,146,149,151,153,154,155,156,157,158,159,160,161,164 +0400_00318 54,72,113,127,131,139,143,144,146,150,152,154,157,159,162,163,164,165 +0400_00319 65,83,90,91,96,104,105,113,121,123,127,131,132,137,139,143,146,151,152,154,155,156,157,159,161,162,163,164,165 +0400_00320 53,54,79,84,90,92,95,97,104,110,111,117,123,131,132,136,139,140,142,146,151,154,155,156,157,158,159,161,162,163,164,165 +0400_00321 65,83,90,91,96,97,104,105,111,118,121,127,132,137,143,144,147,151,152,154,156,161,162,163,164,165 +0400_00322 90,91,104,115,116,123,131,132,136,139,140,146,147,154,155,157,159,160,164 +0400_00323 54,82,90,92,95,100,104,108,110,114,115,117,123,128,131,132,136,139,146,149,151,153,154,155,156,157,158,159,160,161,164 +0400_00324 53,54,57,65,72,83,89,95,96,97,98,105,113,120,121,123,126,127,131,137,139,140,143,145,146,150,151,152,154,156,157,159,161,162,163,164,165 +0400_00325 54,86,88,90,91,92,93,95,104,108,110,111,115,116,117,123,131,136,139,146,147,149,151,153,154,155,156,157,158,159,160,161,164 +0400_00326 37,38,65,75,77,79,80,83,85,89,92,93,95,96,97,98,105,106,110,113,117,120,121,122,127,136,137,141,142,143,144,146,148,149,150,151,154,156,158,159,160,161,162,163,164,165 +0400_00327 39,40,48,51,55,58,59,60,61,64,67,69,73,81,88,102,106,112,124,130,136,139,146,148,159,160,162,163,164,165 +0400_00328 25,38,43,54,65,77,79,80,82,84,90,91,92,95,97,98,100,104,105,106,110,111,113,117,120,121,123,125,127,131,132,133,135,136,137,139,140,142,143,145,146,147,151,153,154,155,156,157,158,159,161,162,163,164,165 +0400_00329 65,82,83,90,91,92,96,100,104,105,108,110,111,113,116,117,121,127,131,137,139,142,143,147,151,152,153,154,155,156,157,158,159,160,161,162,163,164,165 +0400_00330 91,104,115,123,131,132,136,139,140,146,154,155,157,159,160,164 +0400_00331 53,54,66,72,89,90,91,99,104,112,113,123,126,127,131,132,136,139,140,143,144,145,146,150,152,154,157,159,162,163,164,165 +0400_00332 24,53,68,69,71,72,89,92,94,97,102,110,113,117,124,127,131,139,143,144,146,150,151,152,154,156,157,158,159,161,162,163,164,165 +0400_00333 54,65,95,97,98,105,113,121,123,125,127,131,136,137,139,140,143,145,146,151,152,154,156,157,159,161,162,163,164,165 +0400_00334 50,76,91,99,104,115,123,131,132,136,139,140,146,154,155,157,159,160,164 +0400_00335 54,74,82,92,95,100,104,110,111,115,117,123,129,131,132,136,139,146,149,151,153,154,155,156,157,158,159,160,161,164 +0400_00336 113,123,127,131,139,143,146,152,154,157,159,162,163,164,165 +0400_00337 65,66,74,85,86,93,95,98,100,108,109,111,112,115,116,121,122,125,126,132,137,138,141,142,145,147,148,149,152,153,155,156,157,158,160,161,162,163,164,165 +0400_00338 54,84,89,93,95,113,126,127,131,139,141,143,144,146,149,150,151,152,156,157,158,159,160,161,162,163,164,165 +0400_00339 54,65,95,97,98,105,113,121,123,125,127,131,136,137,139,143,145,146,151,152,154,156,157,159,161,162,163,164,165 +0400_00340 65,95,98,105,121,123,125,137,139,145,154,156,157,159,161,162,163,164,165 +0400_00341 19,75,82,83,85,89,93,96,97,98,105,108,109,111,116,121,122,123,126,127,128,129,132,137,139,143,145,146,147,148,152,153,154,155,156,157,158,159,160,161,162,163,164,165 +0400_00342 1,54,82,92,95,100,104,110,117,123,131,132,136,139,144,146,150,151,153,154,155,156,157,158,159,161,162,163,164,165 +0400_00343 54,75,79,82,83,84,85,90,91,92,95,96,100,104,110,111,117,118,121,122,123,128,129,131,136,137,138,139,140,142,146,147,148,150,151,153,154,155,156,157,158,159,161,162,163,164,165 +0400_00344 54,82,92,95,100,104,110,117,123,131,132,136,139,146,151,153,154,155,156,157,158,159,161,162,163,164,165 +0400_00345 37,38,65,75,77,79,80,83,85,89,92,93,95,96,97,98,105,106,110,113,117,120,121,122,127,136,137,141,142,143,144,148,149,150,154,156,158,159,160,161,162,163,164,165 +0400_00346 104,113,123,127,131,132,139,143,146,152,154,155,157,159,162,163,164,165 +0400_00347 65,93,97,98,121,123,126,137,154,157,159,160,161,162,163,164,165 +0400_00348 123,136,139,144,146,150,154,157,159,162,163,164,165 +0400_00349 53,54,57,62,72,89,90,98,104,105,113,125,127,131,132,137,139,140,143,144,145,146,150,152,157,159,162,163,164,165 +0400_00350 54,84,90,91,92,95,104,110,111,117,123,128,131,132,136,139,140,142,146,147,151,154,155,156,157,158,159,161,162,163,164,165 +0400_00351 54,72,99,113,123,127,131,139,140,143,144,146,150,152,154,157,159,162,163,164,165 +0400_00352 54,72,99,113,123,127,131,139,140,143,144,146,150,152,154,157,159,162,163,164,165 +0400_00353 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53,84,97,123,131,133,135,139,144,150,151,154,156,157,158,159,161,162,163,164,165 +0400_00388 82,100,110,117,151,153,154,155,158,161,162,163,164,165 +0400_00389 54,72,90,104,123,131,132,139,146,152,154,155,157,159,162,163,164,165 +0400_00390 99,113,123,127,131,139,143,146,152,154,157,159,162,163,164,165 +0400_00391 83,90,92,96,104,105,110,111,117,121,127,132,135,137,143,144,151,154,156,158,161,162,163,164,165 +0400_00392 65,83,84,90,91,95,96,104,105,109,111,114,121,123,126,128,131,137,142,151,153,154,155,156,157,158,159,160,161,162,163,164,165 +0400_00393 113,123,127,131,139,143,146,152,154,157,159,160,162,163,164,165 +0400_00394 53,54,65,83,95,96,97,105,113,121,127,131,137,139,143,151,152,156,157,161,162,163,164,165 +0400_00395 72,93,99,113,123,126,127,131,139,140,143,144,146,150,152,154,157,159,160,162,163,164,165 +0400_00396 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53,89,99,113,125,127,131,139,143,145,146,152,157,159,162,163,164,165 +0400_00412 24,49,56,63,70,71,94,102,113,119,122,124,127,130,133,135,139,143,146,148,152,156,157,158,159,161,162,163,164,165 +0400_00413 54,82,92,95,99,100,104,110,117,123,131,132,136,139,146,151,153,154,155,156,157,158,159,161,162,163,164,165 +0400_00414 57,98,105,113,123,125,127,137,143,145,152,154,159,162,163,164,165 +0400_00415 65,83,90,91,96,104,105,121,123,131,132,137,139,151,154,155,156,157,159,161,162,163,164,165 +0400_00416 65,82,83,90,91,96,104,105,109,121,131,132,137,139,147,151,153,155,156,157,161,162,163,164,165 +0400_00417 1,65,83,90,91,96,104,105,121,123,131,132,137,139,144,150,151,154,155,156,157,159,161,162,163,164,165 +0400_00418 53,54,57,62,72,89,98,105,113,125,127,131,137,139,140,143,144,145,146,150,152,154,157,159,162,163,164,165 +0400_00419 53,54,72,89,109,113,114,115,123,126,127,131,132,139,140,143,144,146,147,150,152,153,154,155,157,159,160,162,163,164,165 +0400_00420 89,108,109,114,123,126,129,132,136,138,140,146,149,153,154,155,157,159,160,164 +0400_00421 54,72,74,82,90,95,97,100,104,105,109,113,116,125,126,127,131,132,138,139,143,145,149,151,152,153,155,156,157,158,159,160,161,162,163,164,165 +0400_00422 72,93,113,123,126,127,139,140,143,144,146,149,150,152,154,157,159,160,162,163,164,165 +0400_00423 74,85,86,93,95,100,109,111,115,116,122,125,126,132,138,145,147,148,149,152,153,155,157,158,160,161,162,163,164,165 +0400_00424 99,113,123,127,131,139,143,146,152,154,157,159,162,163,164,165 +0400_00425 17,123,139,154,157,159,162,163,164,165 +0400_00426 84,109,114,123,126,133,135,151,153,154,155,156,157,158,159,160,161,162,163,164,165 +0400_00427 47,51,59,60,61,64,65,67,73,77,79,81,83,88,90,93,95,96,97,98,102,105,106,111,113,116,120,121,124,125,126,127,132,137,141,142,143,144,145,146,148,149,150,151,152,153,155,156,157,159,160,161,162,163,164,165 +0400_00428 66,84,91,101,104,105,108,111,112,115,128,133,145,149,151,156,158,160,161,163,165 +0400_00429 83,92,96,105,110,117,121,127,135,137,143,144,150,151,154,156,158,160,161,162,163,164,165 +0400_00430 50,54,76,79,84,90,92,95,97,99,104,109,110,111,114,116,117,123,126,127,128,131,132,133,136,140,141,142,143,146,149,150,151,152,153,154,155,156,157,158,159,160,161,163,164,165 +0400_00431 19,50,57,74,76,85,86,93,99,100,105,109,111,113,115,116,122,125,137,138,144,145,147,148,149,152,153,155,157,158,160,161,162,163,164,165 +0400_00432 34,99,113,127,139,143,152,157,162,163,164,165 +0400_00433 53,54,57,72,82,89,90,91,98,104,109,123,126,127,131,132,137,138,139,140,143,146,150,152,153,155,157,159,163,164,165 +0400_00434 32,33,38,51,52,55,58,59,60,61,62,64,65,67,73,75,77,79,80,81,83,85,86,88,92,94,95,96,97,98,100,102,105,106,108,109,110,111,112,113,114,115,116,117,118,120,121,122,124,125,126,127,129,130,136,137,138,140,141,142,143,144,145,146,147,148,149,150,151,152,153,154,155,156,157,158,159,160,161,162,163,164,165 +0400_00435 53,89,93,113,123,126,127,131,139,140,143,144,146,150,152,154,157,159,160,162,163,164,165 +0400_00436 57,72,89,98,109,116,123,126,127,132,136,137,140,141,143,146,149,150,152,153,154,155,157,159,160,163,164,165 +0400_00437 37,38,43,53,65,77,79,80,89,92,95,97,98,105,106,110,113,117,120,121,125,127,131,136,137,142,143,144,145,149,150,151,154,156,159,160,161,162,163,164,165 +0400_00438 19,36,59,62,72,74,75,79,81,85,86,88,92,93,95,100,105,110,111,113,115,116,117,120,121,122,123,125,126,127,135,136,137,138,140,141,142,143,144,145,146,147,148,149,150,152,153,154,155,156,157,158,159,160,161,162,163,164,165 +0400_00439 41,66,72,74,85,86,93,100,108,111,112,113,115,116,118,122,125,126,127,128,129,138,140,141,142,143,144,145,146,147,148,149,150,152,153,155,157,158,159,160,161,162,163,164,165 +0400_00440 72,89,108,109,114,123,126,136,138,140,141,146,149,152,153,154,155,157,159,160,164 +0400_00441 90,91,104,118,123,128,129,131,132,136,139,140,146,147,154,155,157,159,164 +0400_00442 65,83,96,99,105,121,123,131,137,139,151,154,156,157,159,161,162,163,164,165 +0400_00443 24,45,49,50,56,62,63,70,71,76,85,86,93,94,95,97,98,99,100,102,109,111,115,116,119,121,122,123,124,125,126,129,130,132,133,135,136,137,138,140,141,142,145,146,147,148,149,150,151,153,154,155,156,157,158,159,160,161,162,163,164,165 +0400_00444 14,36,67,81,83,84,88,90,91,92,96,104,110,111,117,118,120,124,128,129,132,137,147,151,153,154,155,156,158,161,164,165 +0400_00445 108,109,114,123,126,128,129,132,136,138,140,146,147,149,153,154,155,157,159,160,164 +0400_00446 54,66,72,90,91,96,104,105,108,112,113,115,116,118,127,128,129,131,132,139,143,144,145,146,147,150,152,157,159,160,162,163,164,165 +0400_00447 65,83,90,91,96,104,105,121,123,131,132,137,139,147,151,154,155,156,157,159,161,162,163,164,165 +0400_00448 30,49,74,85,86,89,93,95,100,108,112,114,115,116,118,122,123,126,128,129,132,136,140,141,146,147,148,149,152,153,154,155,157,158,159,160,161,164 +0400_00449 75,79,83,85,90,91,92,95,96,104,105,108,109,110,111,114,115,117,118,121,122,123,126,128,129,131,136,137,139,140,141,142,146,147,148,149,150,151,153,154,155,156,157,158,159,160,161,163,164,165 +0400_00450 65,83,96,105,121,137,151,156,161,162,163,165 +0400_00451 82,86,93,97,100,104,111,113,115,116,125,126,127,132,143,144,145,147,149,150,151,152,153,155,157,158,160,161,162,163,164,165 +0400_00452 19,74,75,80,85,86,93,100,105,108,111,115,116,118,121,122,125,128,135,137,138,142,144,145,147,148,149,153,155,156,158,160,161,162,163,165 +0400_00453 66,75,85,86,90,91,97,98,100,104,111,112,118,121,122,128,129,132,137,138,139,145,147,148,152,153,155,157,158,161,162,163,164,165 +0400_00454 54,57,66,72,74,85,86,89,90,91,93,95,97,98,104,108,111,112,114,115,116,120,122,123,126,127,131,132,133,136,137,139,140,141,143,145,146,148,149,150,152,154,155,156,157,158,159,160,161,163,164,165 +0400_00455 65,83,90,91,93,96,105,116,121,123,126,132,137,151,154,155,156,157,159,160,161,162,163,164,165 +0400_00456 19,50,74,76,85,86,93,99,100,105,111,115,116,118,122,125,144,145,147,148,149,153,155,158,160,161,162,163,165 +0400_00457 26,50,53,66,72,76,82,89,90,91,96,99,104,105,108,109,112,115,116,118,127,128,129,131,132,136,139,140,143,145,146,147,149,150,152,153,154,155,157,159,160,163,164,165 +0400_00458 54,79,82,84,86,88,90,91,92,95,100,104,108,110,111,114,115,116,117,118,123,128,129,131,132,136,138,139,140,142,146,147,151,153,154,155,156,157,158,159,160,161,164 +0400_00459 99,123,139,154,157,159,162,163,164,165 +0400_00460 65,83,90,91,96,104,105,118,121,123,131,132,137,139,147,151,154,155,156,157,159,161,162,163,164,165 +0400_00461 90,91,104,118,123,128,129,131,132,136,139,140,146,147,154,155,157,159,164 +0400_00462 90,91,104,118,123,129,132,139,147,154,155,157,159,162,163,164,165 +0400_00463 93,99,113,126,127,143,144,150,152,154,157,159,160,162,163,164,165 +0400_00464 26,50,53,66,72,76,82,89,90,91,96,99,104,105,108,109,112,115,116,118,127,128,129,131,132,136,139,140,143,145,146,147,149,150,152,153,154,155,157,159,160,163,164,165 +0400_00465 82,90,91,104,109,118,123,128,129,131,132,139,146,147,153,154,155,157,159,164 +0400_00466 32,33,37,43,51,55,58,59,60,61,64,67,69,73,77,81,82,88,89,90,91,94,97,100,102,104,106,110,111,112,114,115,116,117,118,124,130,131,136,142,146,147,148,149,151,153,154,155,156,158,159,160,161,162,163,164,165 +0400_00467 65,75,77,79,83,85,95,96,97,109,114,120,121,122,123,126,137,142,144,148,149,150,153,154,155,156,157,158,159,160,161,162,163,164,165 +0400_00468 54,72,90,91,104,108,114,115,116,118,123,128,129,131,132,139,146,147,152,154,155,157,159,160,164 +0400_00469 36,59,64,75,80,81,85,86,88,93,98,100,105,108,111,115,116,118,120,121,122,125,128,129,135,137,138,142,144,145,147,148,149,150,153,155,156,158,160,161,162,163,165 +0400_00470 65,83,90,91,96,105,108,109,114,121,123,126,129,132,137,151,153,154,155,156,157,159,160,161,162,163,164,165 +0400_00471 54,82,90,91,92,95,100,104,108,110,111,114,115,116,117,118,123,128,129,131,132,136,139,146,147,151,153,154,155,156,157,158,159,160,161,164 +0400_00472 30,49,74,85,86,89,93,95,100,108,112,114,115,116,118,122,123,126,128,129,132,136,140,141,146,147,148,149,152,153,154,155,157,158,159,160,161,164 +0400_00473 109,113,114,115,123,126,127,132,139,143,146,147,152,153,154,155,157,159,160,162,163,164,165 +0400_00474 24,45,49,50,56,62,63,70,71,76,93,94,97,98,99,102,119,121,122,123,124,126,130,133,135,136,137,140,141,142,144,145,146,148,149,150,151,154,156,157,158,159,160,161,162,163,164,165 +0400_00475 53,89,113,123,127,131,139,143,144,146,150,152,154,157,159,160,162,163,164,165 +0400_00476 26,50,66,72,76,82,91,96,99,104,105,108,109,112,115,116,118,127,128,129,131,132,136,139,140,143,145,146,147,149,150,152,153,154,155,157,159,160,163,164,165 +0400_00477 26,50,66,72,76,89,90,91,96,99,104,105,108,109,112,115,116,118,123,126,127,128,129,131,132,136,139,140,141,143,145,146,147,149,150,152,153,154,155,157,159,160,163,164,165 +0400_00478 26,50,53,66,72,76,82,89,90,91,96,99,104,105,108,109,112,115,116,118,127,128,129,131,132,136,139,140,143,145,146,147,149,150,152,153,154,155,157,159,160,163,164,165 +0400_00479 105,113,123,125,126,127,136,140,141,143,144,145,146,149,150,152,154,157,159,160,162,163,164,165 +0400_00480 123,125,136,139,145,146,152,154,157,159,160,162,163,164,165 diff --git a/processed_data/0400/0400_fingerprints_pubchem_canonical_success.tsv b/processed_data/0400/0400_fingerprints_pubchem_canonical_success.tsv new file mode 100644 index 000000000..3fcf83748 --- /dev/null +++ b/processed_data/0400/0400_fingerprints_pubchem_canonical_success.tsv @@ -0,0 +1,481 @@ +id bits.on +0400_00001 10,11,12,15,16,144,146,147,179,181,182,256,257,284,285,286,333,334,339,341,345,346,352,356,357,359,366,371,372,373,374,375,377,385,388,391,392,397,404,417,419,431,435,436,442,443,446,447,448,450,454,465,471,473,483,491,492,496,503,507,517,521,522,524,525,531,539,540,541,546,547,550,553,556,557,565,571,577,578,579,583,585,586,593,594,596,600,601,604,608,609,614,619,629,634,635,641,657,658,661,665,666,669,678,679,680,684,689,697,709,710,711 +0400_00002 10,11,12,15,16,17,284,285,286,300,333,345,346,352,366,391,393,394,529,541,593,594,614,644,657 +0400_00003 10,11,15,16,284,285,286,300,333,345,346,352,366,391,393,394,529,541,594,614,644,657 +0400_00004 10,11,15,16,284,285,286,300,333,345,346,352,366,391,393,394,529,541,593,594,614,644,657 +0400_00005 10,11,12,15,16,17,19,284,285,286,287,300,333,345,346,352,353,366,375,391,393,394,421,440,444,452,529,541,593,594,614,644,646,647,657 +0400_00006 10,15,16,284,285,286,300,333,345,346,352,366,394,529,594,644 +0400_00007 10,11,15,16,144,146,147,256,257,284,285,286,300,333,341,345,346,352,356,358,359,366,371,373,374,376,377,380,388,390,391,393,394,397,400,401,404,417,419,432,436,438,442,443,446,447,448,450,451,454,473,483,485,486,488,489,491,492,496,500,503,505,507,520,522,524,528,529,539,540,541,546,547,548,557,561,570,571,573,586,593,594,597,600,608,612,614,637,644,655,658,666,675 +0400_00008 10,11,15,16,284,285,286,300,333,345,346,352,366,394,529,593,644 +0400_00009 10,11,15,16,284,285,286,300,333,345,346,352,366,394,529,583,593,644,684 +0400_00010 10,11,15,16,144,146,147,256,257,284,285,286,300,333,341,345,346,352,356,358,359,366,371,373,374,375,376,377,380,388,390,391,392,394,397,398,404,417,419,432,436,438,442,443,446,447,448,450,451,454,473,483,485,486,488,491,492,496,500,503,505,507,520,522,524,529,539,540,541,546,547,548,557,561,570,571,573,586,593,594,597,600,608,612,614,637,644,655,658,666,675 +0400_00011 10,11,15,16,19,144,146,147,256,257,284,285,286,287,300,309,333,339,341,345,346,347,352,353,356,358,359,366,367,371,373,374,376,377,380,388,390,391,393,394,397,400,401,404,407,417,419,432,436,438,442,443,446,447,448,450,451,454,473,483,485,486,488,489,491,492,496,500,503,505,507,520,522,524,528,529,539,540,541,546,547,548,557,561,567,570,571,572,573,583,586,593,594,596,597,600,608,609,612,614,618,637,638,641,644,655,658,666,675,681,683,684,692,703 +0400_00012 10,11,15,16,19,20,284,285,286,287,300,309,333,339,340,341,342,345,346,347,352,353,366,367,381,394,407,421,441,444,453,529,536,537,567,572,580,583,593,618,638,644,680,681,683,684,685,690,691,693,694,702,706 +0400_00013 10,11,15,16,19,20,284,285,286,287,300,309,333,339,341,345,346,352,353,366,381,394,407,421,441,444,453,529,536,537,567,580,583,593,618,638,644,680,681,684,685,690,693 +0400_00014 10,11,15,16,19,20,284,285,286,287,300,309,333,339,341,345,346,352,353,366,381,394,407,421,441,444,453,529,536,537,567,580,583,593,618,638,644,681,684,685,692,696 +0400_00015 10,15,16,19,20,284,285,286,287,300,309,333,339,341,345,346,352,353,366,381,394,407,421,441,444,453,529,536,537,567,570,581,618,639,644 +0400_00016 10,11,15,16,19,20,284,285,286,287,300,309,333,339,341,345,346,352,353,366,381,394,407,421,441,444,453,529,536,537,567,580,583,593,618,638,644,681,684,685,692,696 +0400_00017 10,11,15,16,19,20,144,146,147,256,257,284,285,286,287,300,309,333,339,341,345,346,352,353,356,358,359,366,371,373,374,376,377,380,381,388,390,391,393,394,397,400,401,404,407,417,419,421,432,436,438,441,442,443,444,446,447,448,450,451,453,454,473,483,485,486,488,489,491,492,496,500,503,505,507,520,522,524,528,529,536,537,539,540,541,546,547,548,557,561,567,570,571,573,580,583,586,593,594,596,597,600,608,609,612,614,618,637,638,641,644,655,658,666,675,681,683,684,685,686,692,696,703 +0400_00018 10,11,12,15,16,17,19,20,144,146,147,256,257,284,285,286,287,300,309,333,339,341,345,346,352,353,356,358,359,366,371,373,374,376,377,380,381,388,390,391,393,394,397,400,401,404,407,417,419,421,432,436,438,440,441,442,443,444,446,447,448,450,451,452,453,454,473,483,485,486,488,489,491,492,496,500,503,505,507,520,522,524,528,529,536,537,539,540,541,546,547,548,557,561,567,570,571,573,580,581,583,586,593,594,596,597,600,603,608,609,612,614,618,637,638,641,644,646,647,655,657,658,660,666,675,681,683,684,685,686,692,696,703 +0400_00019 10,11,12,15,16,19,20,284,285,286,287,300,333,339,341,345,346,352,353,366,375,381,391,392,394,421,441,444,453,529,536,537,541,567,580,583,593,614,638,644,680,681,684,685,690,693 +0400_00020 10,11,15,16,19,20,144,146,147,256,257,284,285,286,287,300,309,333,339,341,345,346,352,353,356,358,359,366,371,373,374,375,376,377,380,381,388,390,391,392,394,397,398,404,407,417,419,421,432,436,438,441,442,443,444,446,447,448,450,451,453,454,473,483,485,486,488,491,492,496,500,503,505,507,520,522,524,529,536,537,539,540,541,546,547,548,557,561,567,570,571,573,580,583,586,593,594,596,597,600,608,609,612,614,618,637,638,641,644,655,658,666,675,681,683,684,685,686,692,696,703 +0400_00021 10,11,15,19,20,21,179,182,284,285,286,287,300,309,333,339,340,341,342,345,346,347,348,352,353,366,367,368,381,394,406,407,529,564,567,568,572,583,593,615,616,618,638,639,640,644,662,663,664,680,681,682,683,684,690,691,692,702,704 +0400_00022 10,11,15,19,20,21,179,182,284,285,286,287,300,309,333,339,340,341,342,345,346,347,348,352,353,366,367,368,381,394,406,407,529,564,567,568,572,583,593,615,616,618,638,639,640,644,662,663,664,680,681,682,683,684,690,691,692,702,704 +0400_00023 10,11,15,19,20,21,179,182,284,285,286,287,300,309,333,339,340,341,342,345,346,347,348,352,353,366,367,368,381,394,406,407,529,564,567,568,572,583,593,615,616,618,638,639,640,644,662,663,664,680,681,682,683,684,690,691,692,702,704 +0400_00024 10,11,15,16,17,19,20,284,285,286,287,300,309,333,339,341,345,346,352,353,366,376,381,391,394,407,419,421,441,444,451,453,454,488,529,536,537,567,580,583,593,618,638,644,681,684,685,692,696 +0400_00025 10,11,15,16,19,20,21,284,285,286,287,300,309,333,339,341,345,346,352,353,366,381,394,407,421,441,444,453,529,536,537,567,580,583,593,618,638,644,680,681,684,685,689,690,693,699,705 +0400_00026 10,11,15,16,19,20,34,284,285,286,287,294,300,309,333,339,341,345,346,350,352,353,354,366,369,381,391,393,394,407,414,421,440,441,444,452,453,529,536,537,541,567,570,603,612,614,644,646,647,657,660 +0400_00027 10,11,15,19,20,284,285,286,287,300,309,345,346,347,352,353,366,367,391,393,394,407,529,541,567,572,644,657,660 +0400_00028 10,15,19,20,284,285,286,287,300,309,333,345,346,352,353,366,381,394,407,421,441,444,453,529,536,581,618,639,644 +0400_00029 10,11,15,16,19,20,34,284,285,286,287,294,300,306,309,333,339,341,345,346,350,352,353,354,366,369,375,381,394,407,413,415,421,441,444,453,458,466,508,529,536,537,567,580,587,618,638,644 +0400_00030 10,11,15,16,19,20,284,285,286,287,300,309,345,346,352,353,366,381,391,393,394,407,421,440,441,444,452,453,529,537,541,567,570,603,612,644,646,647,657,660 +0400_00031 10,11,15,19,20,21,22,31,179,182,284,285,286,287,300,309,315,333,339,340,341,342,345,346,347,348,352,353,366,367,368,381,394,406,407,408,412,426,457,529,564,567,568,572,583,593,615,616,618,638,639,640,644,662,663,664,680,681,682,683,684,690,691,692,702,704 +0400_00032 10,11,15,19,284,285,286,287,309,345,346,347,352,353,366,367,375,391,392,407,541,567,572,660 +0400_00033 10,15,19,20,31,284,285,286,293,300,309,315,345,346,349,352,366,394,412,426,457,529,644 +0400_00034 10,11,15,16,19,20,21,34,35,284,285,286,287,294,300,309,333,339,341,345,346,350,352,353,354,366,369,381,394,407,421,441,444,453,529,536,537,567,618,644 +0400_00035 10,11,15,16,17,19,20,284,285,286,287,300,309,333,339,341,345,346,352,353,366,376,381,391,394,407,419,421,441,444,451,453,454,488,529,536,537,567,580,583,593,618,638,644,680,681,684,685,690,693 +0400_00036 10,11,15,16,19,20,21,34,284,285,286,287,294,300,309,333,339,341,345,346,350,352,353,354,366,369,381,394,407,413,421,441,444,453,508,529,536,537,567,580,587,618,638,644,659 +0400_00037 10,11,12,15,16,19,20,179,181,182,256,257,284,285,286,287,300,309,333,334,341,342,345,346,347,352,353,356,357,358,359,366,367,371,373,374,375,377,382,383,385,388,391,394,397,404,407,417,419,431,432,436,438,442,443,446,447,448,450,454,462,465,471,473,483,491,492,496,498,499,507,521,522,524,525,529,531,539,540,541,542,544,546,549,550,553,556,557,565,567,571,572,574,575,578,579,583,585,586,588,591,593,596,600,601,604,607,608,609,614,618,619,620,629,634,635,638,639,641,642,652,656,657,658,660,661,665,666,668,669,678,679,680,681,682,683,684,690,692,703,704,709,710,711,713 +0400_00038 10,15,19,20,284,285,286,287,300,309,333,339,341,345,346,347,352,353,366,367,381,394,407,421,441,444,453,529,536,537,567,572,582,618,640,643,644 +0400_00039 10,11,15,19,20,21,284,285,286,287,300,309,333,339,340,341,342,345,346,347,352,353,366,367,381,394,407,421,441,444,453,529,536,537,567,568,572,580,582,583,593,618,638,639,640,643,644,664,680,681,682,683,684,685,687,690,691,692,693,694,702,704,706 +0400_00040 10,15,19,20,284,285,286,287,300,309,345,346,352,353,366,375,381,391,393,394,407,421,441,444,453,529,537,541,567,603,660 +0400_00041 10,11,15,16,19,20,284,285,286,287,300,309,333,339,341,345,346,352,353,366,381,394,407,421,440,441,444,452,453,529,536,537,567,580,581,593,594,618,638,644,683,686,687,688 +0400_00042 10,11,15,19,20,21,22,34,179,182,284,285,286,287,300,309,333,339,340,341,342,345,346,347,348,352,353,366,367,368,381,394,406,407,409,459,460,529,564,567,568,572,583,593,615,616,618,638,639,640,644,662,663,664,680,681,682,683,684,690,691,692,702,704 +0400_00043 10,15,19,20,21,31,284,285,286,287,300,309,315,345,346,347,352,353,366,367,394,408,412,426,457,529,567,644 +0400_00044 10,11,19,20,21,179,180,284,285,287,309,333,340,342,345,347,353,367,407,568,572,583,618,638,640,664,680,681,682,690,691,702,783,804,825 +0400_00045 10,15,19,20,34,284,285,286,294,300,309,345,346,350,352,354,366,369,394,409,415,458,459,466,529,644 +0400_00046 10,11,15,19,20,21,31,284,285,286,287,309,315,345,346,347,352,353,366,367,375,391,392,408,412,426,457,541,567,660 +0400_00047 10,11,15,16,19,20,284,285,286,287,300,309,333,339,341,345,346,352,353,366,381,394,407,421,440,441,444,452,453,529,536,537,567,580,583,593,618,638,644,681,684,685,686,692,694,695,696 +0400_00048 10,15,19,20,284,285,286,287,300,309,333,339,341,345,346,352,353,366,375,381,394,407,421,441,444,453,529,536,537,567,618,644 +0400_00049 10,11,15,19,20,21,284,285,286,287,300,309,333,339,341,345,346,352,353,366,381,394,407,421,441,444,453,529,536,537,567,580,581,618,638,639,644,682,687,688 +0400_00050 10,15,19,20,34,284,285,286,294,300,309,345,346,350,352,354,366,369,394,409,415,458,459,460,466,529,644 +0400_00051 10,15,19,20,284,285,286,287,300,309,333,339,341,345,346,352,353,366,375,381,394,407,421,441,444,453,529,536,537,567,618,644 +0400_00052 10,11,15,19,20,144,146,147,284,285,286,287,300,309,333,339,340,341,342,345,346,347,352,353,366,367,381,391,393,394,407,421,441,444,453,529,536,537,541,567,572,580,583,593,603,614,618,638,639,644,657,660,681,682,684,685,687,692,696 +0400_00053 10,11,15,19,20,284,285,286,287,300,309,333,339,340,341,342,345,346,347,352,353,366,367,375,381,394,407,421,441,444,453,529,536,537,567,572,580,582,618,638,640,643,644 +0400_00054 10,11,15,19,20,284,285,286,287,300,309,333,339,341,345,346,347,352,353,366,367,381,394,407,421,441,444,453,529,536,537,567,572,580,618,638,639,644,682,687 +0400_00055 10,11,15,19,20,284,285,286,287,309,333,340,342,345,346,347,352,353,366,367,375,381,391,392,407,421,441,444,453,536,541,567,572,580,582,593,614,618,638,640,643,660,683,686 +0400_00056 10,15,19,20,21,284,285,286,287,300,309,333,339,341,345,346,352,353,366,381,394,407,421,441,444,453,529,536,537,567,582,589,618,640,643 +0400_00057 10,11,15,19,20,284,285,286,287,309,333,340,342,345,346,347,352,353,366,367,375,381,391,392,407,421,441,444,453,536,541,567,572,580,582,593,614,618,638,640,643,660,683,686 +0400_00058 10,11,15,16,19,179,181,182,256,257,284,285,286,287,300,333,334,345,346,352,353,356,357,359,366,371,372,373,374,375,377,385,388,391,392,394,397,398,404,417,419,421,431,435,436,440,442,443,444,446,447,448,450,452,454,465,471,473,483,491,492,494,496,503,507,517,521,522,524,525,531,536,539,540,541,546,547,550,553,554,556,557,565,571,577,578,579,580,581,583,585,586,593,594,596,598,600,601,604,608,609,614,619,624,625,629,634,635,641,657,658,661,665,666,669,672,673,674,678,679,684,685,696,709,710 +0400_00059 10,11,15,19,20,284,285,286,287,300,309,333,339,340,341,342,345,346,347,352,353,366,367,375,381,394,407,421,441,444,453,529,536,537,567,572,580,582,618,638,640,643,644 +0400_00060 10,15,19,20,21,31,284,285,286,287,300,309,315,333,339,341,345,346,347,352,353,366,367,381,394,407,408,412,421,426,441,444,453,457,529,536,537,567,582,618,640,643,644 +0400_00061 10,15,16,19,20,284,285,286,287,300,309,345,346,352,353,366,376,381,391,394,407,419,421,441,444,451,453,454,488,537,567 +0400_00062 10,11,15,19,20,284,285,286,287,300,309,333,345,346,352,353,366,381,394,407,421,441,444,453,529,536,580,593,618,638,644,683,686 +0400_00063 10,11,12,15,16,17,19,20,21,31,34,144,146,147,179,181,182,256,257,258,259,284,285,286,287,294,300,309,315,333,334,341,345,346,347,352,353,354,356,357,358,359,360,366,367,369,371,373,374,375,376,377,379,380,384,385,388,390,391,392,394,397,398,404,408,412,413,417,419,422,426,431,432,436,438,439,442,443,446,447,448,450,451,454,457,465,473,474,475,476,481,483,485,488,490,491,492,496,501,505,507,508,509,520,522,524,525,531,532,534,539,540,541,546,550,556,557,561,571,573,577,583,586,587,593,594,597,600,602,614,622,629,635,637,638,642,655,656,657,658,661,666,669,675,679,681,683 +0400_00064 10,11,15,19,20,144,146,147,284,285,286,287,300,309,333,339,340,341,342,345,346,347,352,353,366,367,381,391,393,394,407,421,441,444,453,529,536,537,541,567,572,580,583,593,603,614,618,638,639,644,657,660,681,682,684,685,687,692,696 +0400_00065 10,11,12,15,19,20,21,31,284,285,286,287,309,315,333,340,342,345,346,347,352,353,366,367,375,391,392,407,408,412,426,457,541,567,568,572,618,640,660,664 +0400_00066 10,11,15,19,20,21,284,285,286,287,300,309,333,339,341,345,346,352,353,366,381,394,407,421,441,444,453,529,536,537,567,580,583,593,618,638,644,681,683,685,686,691,694,695 +0400_00067 10,11,15,19,20,21,284,285,286,287,309,345,346,347,352,353,366,367,381,391,392,407,421,441,444,453,537,541,567,572,603,657,660 +0400_00068 10,11,15,16,19,20,284,285,286,287,300,309,333,339,341,345,346,352,353,366,376,381,391,393,394,407,421,441,444,452,453,529,536,537,541,561,567,580,583,593,614,618,638,644,646,647,655,681,684,685,692,696,703 +0400_00069 10,15,19,284,286,302,366,375,391,392,396,541 +0400_00070 10,11,19,20,21,179,182,284,285,287,309,333,340,342,345,347,348,353,367,368,381,406,407,564,568,572,583,615,618,638,640,662,663,664,680,681,682,690,691,702 +0400_00071 10,15,19,20,21,34,284,285,286,287,294,300,309,333,339,341,345,346,350,352,353,354,366,369,381,394,407,409,415,421,441,444,453,458,459,466,529,536,537,567,618,644 +0400_00072 10,11,15,19,20,284,285,286,287,300,309,333,342,345,346,352,353,366,381,394,407,421,433,441,444,453,529,536,537,580,583,593,618,638,681,684,685,687,688,692,696 +0400_00073 10,11,15,19,20,284,285,286,287,309,345,346,352,353,366,375,381,391,392,407,421,441,444,453,537,541,567,603,660 +0400_00074 10,11,15,16,19,144,146,147,284,285,286,287,300,345,346,352,353,366,375,376,391,392,393,394,419,421,440,444,451,452,489,520,537,541,561,570,597,603,612,637,644,648,655 +0400_00075 10,11,19,20,21,284,285,287,309,333,340,342,345,347,353,367,407,568,572,583,618,638,640,664,680,681,682,690,691,702 +0400_00076 10,11,19,20,21,179,182,284,285,287,309,333,340,342,345,347,348,353,367,368,381,406,407,564,568,572,583,615,618,638,640,662,663,664,680,681,682,690,691,702 +0400_00077 10,11,15,19,20,21,284,285,286,287,300,309,333,339,341,345,346,352,353,366,375,381,391,393,394,407,421,441,444,453,529,536,537,541,567,580,581,603,614,618,638,639,644,660,682,687,688 +0400_00078 10,15,19,20,21,34,284,285,286,287,294,300,309,333,339,341,345,346,350,352,353,354,366,369,381,394,407,409,415,421,441,444,453,458,459,460,466,529,536,537,567,618,644 +0400_00079 10,15,16,284,286,300,366,375,376,391,394,419,451,454,488 +0400_00080 10,11,19,20,21,22,31,179,182,284,285,287,309,315,333,340,342,345,347,348,353,367,368,381,406,407,408,412,426,457,564,568,572,583,615,618,638,640,662,663,664,680,681,682,690,691,702 +0400_00081 10,11,15,16,17,19,20,21,284,285,286,287,300,309,345,346,352,353,366,376,381,391,393,394,407,421,441,444,452,453,529,537,541,561,567,603,637,646,647,648,655,660 +0400_00082 10,11,19,20,21,179,182,284,285,287,309,333,340,342,345,347,348,353,367,368,381,406,407,564,568,572,583,615,618,638,640,662,663,664,680,681,682,690,691,702 +0400_00083 10,11,19,20,21,22,31,144,147,284,285,287,309,315,333,340,342,345,347,348,353,367,368,381,406,407,408,412,426,457,564,568,572,583,615,618,638,640,662,663,664,681,682,691 +0400_00084 10,11,15,19,20,116,117,284,285,286,287,300,309,333,334,337,341,345,352,353,381,394,407,421,441,444,453,536,537,567,580,618,638,644 +0400_00085 10,11,19,20,21,284,285,287,309,333,340,342,345,347,353,367,407,568,572,583,618,638,640,664,681,682,691 +0400_00086 10,19,20,284,285,287,309,333,345,347,353,367,381,407,421,441,444,453,536,572,582,618,640,643 +0400_00087 10,11,19,20,21,22,31,179,182,284,285,287,309,315,333,340,342,345,347,348,353,367,368,381,406,407,408,412,426,457,564,568,572,583,615,618,638,640,662,663,664,680,681,682,690,691,702 +0400_00088 10,11,19,20,21,284,285,287,309,333,340,342,345,347,353,367,407,568,572,583,618,638,640,664,681,682,691 +0400_00089 10,11,15,16,19,179,181,182,256,257,284,285,286,287,300,333,345,346,352,356,359,366,371,372,373,374,376,377,379,380,385,388,390,391,393,394,397,400,401,404,417,419,421,435,436,439,442,443,446,447,448,450,451,452,454,465,473,483,485,488,489,492,496,503,505,507,517,520,522,524,528,531,539,540,541,546,547,550,556,561,573,577,586,594,597,602,614,622,629,637,644,646,647,648,655,658,675 +0400_00090 10,11,19,20,21,22,31,179,182,284,285,287,309,315,333,340,342,345,347,348,353,367,368,381,406,407,408,412,426,457,564,568,572,583,615,618,638,640,662,663,664,680,681,682,690,691,702 +0400_00091 10,11,19,20,21,284,285,287,309,333,340,342,345,347,353,367,407,568,572,583,618,638,640,664,680,681,682,690,691,702 +0400_00092 10,11,19,20,21,284,285,287,309,333,340,342,345,347,353,367,407,568,572,618,638,640,664,682 +0400_00093 10,11,19,20,21,284,285,287,309,333,340,342,345,347,353,367,407,568,572,583,618,638,640,664,681,682,691 +0400_00094 10,11,19,20,21,284,285,287,309,333,340,342,345,347,353,367,407,568,572,618,638,640,664,682 +0400_00095 10,11,19,20,21,179,182,284,285,287,309,333,340,342,345,347,353,367,381,406,407,421,441,444,453,463,536,538,568,572,580,582,583,615,618,638,640,643,663,664,680,681,682,685,687,690,691,693,694,702,706 +0400_00096 10,15,19,20,34,284,285,286,287,294,300,309,333,339,341,345,346,350,352,353,354,366,369,381,394,407,414,421,441,444,453,529,536,537,567,618,644 +0400_00097 10,11,19,20,284,285,287,309,333,340,342,345,347,353,367,375,381,407,421,441,444,453,536,572,580,582,618,638,640,643 +0400_00098 10,11,12,19,20,21,22,144,147,179,182,284,285,287,309,333,340,342,345,347,348,353,367,368,381,406,407,564,568,572,583,611,615,618,638,640,662,663,664,680,681,682,690,691,701,702 +0400_00099 10,11,12,19,20,21,22,179,182,186,189,284,285,287,309,333,340,342,345,347,348,353,367,368,381,406,407,564,568,572,583,611,615,618,638,640,662,663,664,680,681,682,690,691,701,702 +0400_00100 10,11,15,16,19,20,21,284,285,286,287,300,309,333,339,341,345,346,352,353,366,376,381,391,394,407,419,421,441,444,451,453,454,488,536,537,567,580,581,618,638,639,682,687,688 +0400_00101 10,11,19,20,21,144,147,284,285,287,309,333,340,342,345,347,353,367,381,406,407,421,441,444,453,463,536,538,568,572,580,582,583,615,618,638,640,643,663,664,680,681,682,685,687,690,691,693,694,702,706 +0400_00102 10,11,12,19,20,21,22,179,182,186,189,284,285,287,309,333,340,342,345,347,348,353,367,368,381,406,407,564,568,572,583,611,615,618,638,640,662,663,664,680,681,682,690,691,701,702 +0400_00103 10,11,15,19,20,284,285,286,287,300,309,333,339,341,345,346,352,353,366,375,381,394,407,421,441,444,453,529,536,537,567,580,618,638,644 +0400_00104 10,11,12,15,19,20,179,180,256,284,285,286,287,300,309,333,334,340,342,345,346,347,352,353,356,357,366,367,371,372,382,383,385,394,407,417,431,435,442,447,471,491,499,517,521,525,529,542,543,545,549,553,557,565,567,568,571,572,574,575,579,583,585,591,593,596,600,604,607,608,609,618,619,620,632,635,638,641,642,644,652,656,661,664,665,668,669,678,679,680,681,682,684,689,690,691,692,697,699,700,702,709,710,711,715,736,762,778,799,825 +0400_00105 10,11,12,15,19,20,179,180,256,284,285,286,287,300,309,333,334,339,341,342,345,346,352,353,356,357,366,371,372,381,382,383,385,394,407,417,421,431,435,441,442,444,447,453,465,471,491,499,517,521,525,529,536,537,542,543,549,550,553,557,565,567,571,574,575,579,580,583,585,591,593,596,598,600,604,607,608,609,618,619,620,634,635,638,641,642,652,656,661,665,668,669,678,679,680,681,684,685,689,690,692,693,697,699,704,705,709,710,711,715,778 +0400_00106 10,11,19,20,21,284,285,287,309,333,340,342,345,347,353,367,381,407,421,433,441,444,453,463,536,538,568,572,580,582,583,618,638,640,643,664,680,681,682,685,687,690,691,693,694,695,702,707 +0400_00107 10,11,15,19,20,284,285,286,287,333,345,346,352,353,366,375,381,391,392,421,441,444,453,536,541,580,593,614,638,683,686 +0400_00108 10,11,12,15,19,20,21,179,182,284,285,286,287,300,309,333,339,340,341,342,345,346,347,348,352,353,366,367,368,375,381,391,393,394,406,407,421,440,444,452,529,541,564,567,568,572,583,593,614,615,616,618,638,639,640,644,646,647,657,660,662,663,664,680,681,682,683,684,690,691,692,702,703,704 +0400_00109 10,19,20,21,31,284,285,287,309,315,333,340,342,345,347,353,367,407,408,412,426,457,568,572,618,640,664 +0400_00110 10,11,15,19,20,21,284,285,286,287,300,309,333,339,341,345,346,352,353,366,375,381,391,393,394,407,421,441,444,453,529,536,537,541,567,580,583,593,603,614,618,638,644,660,681,683,685,686,691,694,695 +0400_00111 10,11,15,16,19,20,284,285,286,287,300,309,345,346,352,353,366,375,376,381,391,392,394,407,419,421,441,444,451,453,489,520,537,541,561,567,597,603,655,660 +0400_00112 10,11,15,19,20,284,285,286,287,300,309,333,334,337,341,345,352,353,375,381,394,407,421,441,444,453,536,537,567,618,644 +0400_00113 10,11,15,19,20,179,181,182,256,257,284,285,286,287,333,334,345,346,352,353,356,357,359,366,371,372,373,374,375,377,381,385,388,391,392,397,398,404,417,419,421,431,435,436,441,442,443,444,446,447,448,450,453,454,465,471,473,483,491,492,494,496,503,507,517,521,522,524,525,531,536,539,540,541,546,547,549,550,553,554,556,557,565,571,574,575,577,578,579,580,581,583,585,586,593,596,598,600,601,604,608,609,614,619,620,624,625,629,634,635,638,639,641,642,656,657,658,661,665,666,669,672,673,674,678,679,681,684,685,692,696,703,709,710 +0400_00114 10,11,12,15,16,17,19,20,21,22,31,32,144,147,179,181,182,256,257,284,285,286,287,300,309,315,333,340,342,345,346,347,352,353,356,359,366,367,371,372,373,374,375,376,377,379,380,385,388,390,391,392,394,397,398,404,406,407,408,412,417,419,421,426,435,436,439,442,443,446,447,448,450,451,452,454,457,465,473,483,485,488,492,496,503,505,507,517,520,522,524,531,539,540,541,546,547,550,556,561,567,568,572,573,577,583,586,593,594,597,602,613,614,615,618,622,629,637,638,639,640,644,646,647,648,655,657,658,660,663,664,675,681,682,683,684,691,692,703 +0400_00115 10,11,15,16,19,20,144,146,147,256,257,284,285,286,287,300,309,333,341,345,346,352,353,356,358,359,366,371,373,374,376,377,380,381,388,390,391,393,394,397,400,401,404,407,417,419,421,432,436,438,441,442,443,444,446,447,448,450,451,453,454,473,483,485,486,488,489,491,492,496,500,503,505,507,520,522,524,528,529,536,539,540,541,546,547,548,557,561,570,571,573,580,581,586,593,597,598,600,612,614,618,637,638,639,642,644,655,656,658,666,675,683,686 +0400_00116 10,11,15,19,179,180,256,284,285,286,287,300,309,333,341,342,345,352,353,356,371,372,377,378,382,383,385,394,407,417,435,438,442,447,450,465,471,491,499,503,517,521,525,542,543,546,547,549,550,553,557,565,571,574,575,579,583,585,591,593,596,600,601,604,607,608,609,618,619,620,634,635,638,641,642,644,652,656,661,665,666,668,669,678,679,680,681,683,684,690,722,785 +0400_00117 10,11,15,19,20,284,285,286,287,300,309,333,339,341,345,346,352,353,366,375,381,394,407,421,441,444,453,529,536,537,567,580,618,638,644 +0400_00118 10,11,12,13,19,20,21,22,23,144,147,179,182,186,189,284,285,287,309,333,340,342,345,347,348,353,367,368,381,406,407,564,568,572,583,611,615,618,638,640,662,663,664,680,681,682,690,691,701,702 +0400_00119 10,11,15,19,20,284,285,286,287,300,309,333,334,336,345,346,352,353,366,375,381,394,407,421,441,444,453,529,536,581,618,639,644 +0400_00120 10,11,15,19,20,144,146,147,284,285,286,287,300,309,333,339,341,345,346,352,353,366,381,391,393,394,407,421,441,444,453,529,536,537,541,567,580,583,593,603,614,618,638,644,657,660,681,684,685,692,696 +0400_00121 10,11,15,16,17,284,286,300,366,375,376,391,392,394,419,451,454,488,489,520,541,561 +0400_00122 10,11,15,19,20,21,284,285,286,287,300,309,333,339,341,345,346,352,353,366,381,394,407,421,441,444,453,529,536,537,567,580,583,593,618,638,644,680,681,684,685,690,692,693,696,704,708 +0400_00123 10,11,12,15,19,20,21,22,179,182,284,285,286,287,300,309,333,339,340,341,342,345,346,347,352,353,366,367,375,381,391,393,394,406,407,421,440,441,444,452,453,463,529,536,538,541,564,567,568,572,580,583,593,606,614,615,616,618,638,639,640,644,646,647,657,660,662,663,664,680,681,682,683,684,685,687,689,690,691,692,693,696,697,699,702,703,704,705,708 +0400_00124 10,11,12,13,19,20,21,22,23,179,182,186,189,193,196,284,285,287,309,333,340,342,345,347,348,353,367,368,381,406,407,564,568,572,583,611,615,618,638,640,662,663,664,680,681,682,690,691,701,702 +0400_00125 15,16,34,286,294,300,376,394,422,512 +0400_00126 10,11,15,19,20,144,146,147,284,285,286,287,300,309,333,339,341,345,346,352,353,366,381,391,393,394,407,421,441,444,453,529,536,537,541,567,580,583,593,603,614,618,638,644,657,660,681,684,685,692,696 +0400_00127 10,11,19,20,21,144,147,179,182,284,285,287,309,333,340,342,345,347,348,353,367,368,381,406,407,564,568,572,583,611,615,618,638,640,662,663,664,680,681,682,690,691,701,702 +0400_00128 10,11,12,15,19,20,179,181,182,256,257,284,285,286,287,309,333,334,341,342,345,346,347,352,353,356,357,358,359,366,367,371,373,374,375,377,382,383,385,388,391,397,404,407,417,419,421,431,432,436,437,438,442,443,444,446,447,448,449,450,454,462,465,471,473,483,491,492,494,496,498,499,507,521,522,524,525,531,536,539,540,541,542,544,546,549,550,553,554,556,557,565,567,571,572,574,575,578,579,580,582,583,585,586,588,591,593,596,598,600,601,604,607,608,609,614,618,619,620,624,626,629,634,635,638,639,641,642,643,652,656,657,658,660,661,665,666,668,669,672,678,679,680,681,682,683,684,685,686,687,690,692,703,704,709,710,711,713 +0400_00129 10,11,15,19,20,21,284,285,286,287,300,309,333,339,341,345,346,352,353,366,381,394,407,421,441,444,453,529,536,537,567,580,583,593,618,638,644,680,681,684,685,690,692,693,696,704,708 +0400_00130 10,11,12,15,19,20,21,179,182,284,285,286,287,300,309,333,339,340,341,342,345,346,347,348,352,353,366,367,368,375,381,391,393,394,406,407,421,440,444,452,529,541,564,567,568,572,583,593,614,615,616,618,638,639,640,644,646,647,657,660,662,663,664,680,681,682,683,684,690,691,692,702,703,704 +0400_00131 10,11,15,19,20,21,284,285,286,287,300,309,333,339,341,345,346,347,352,353,366,367,375,381,394,406,407,421,441,444,453,529,536,537,567,582,615,616,618,640,643,644 +0400_00132 10,11,12,15,19,20,179,180,256,284,285,286,287,300,309,333,334,340,342,345,346,347,352,353,356,357,366,367,371,372,375,382,383,385,391,393,394,407,417,431,435,442,447,471,491,499,517,521,525,529,541,542,543,549,553,557,565,567,571,572,574,575,579,583,585,591,593,596,600,604,607,608,609,614,618,619,620,635,638,641,642,644,652,656,660,661,665,668,669,678,679,680,681,684,689,690,691,697,699,702,709,710,711,715,778 +0400_00133 10,11,15,16,17,19,20,144,146,147,284,285,286,287,300,345,346,352,353,366,376,391,393,394,421,440,444,452,529,537,541,561,570,603,612,637,644,646,647,648,651,655 +0400_00134 10,11,15,16,19,20,284,285,286,287,300,309,333,339,341,345,346,352,353,366,376,381,391,393,394,407,421,441,444,452,453,529,536,537,541,561,567,580,583,593,614,618,638,644,646,647,655,680,681,684,685,690,693 +0400_00135 10,11,12,15,19,20,21,179,182,284,285,286,287,300,309,333,339,340,341,342,345,346,347,348,352,353,366,367,368,375,381,391,393,394,406,407,421,440,444,452,529,541,564,567,568,572,583,593,614,615,616,618,638,639,640,644,646,647,657,660,662,663,664,680,681,682,683,684,690,691,692,702,703,704 +0400_00136 10,11,12,19,20,21,22,144,147,179,182,284,285,287,309,333,340,342,345,347,348,353,367,368,381,406,407,564,568,572,583,611,615,618,638,640,662,663,664,680,681,682,690,691,701,702 +0400_00137 10,11,15,16,17,144,146,147,179,181,182,256,257,258,259,284,285,286,300,333,341,352,356,358,359,360,366,374,375,376,377,378,379,380,385,387,388,389,390,391,392,393,394,397,398,400,401,404,417,419,432,438,439,442,443,448,450,451,454,465,473,483,485,486,488,489,492,496,500,505,507,520,522,524,528,529,531,539,541,546,548,550,556,561,570,573,586,594,597,602,612,614,622,629,637,655,658,675 +0400_00138 10,11,19,20,21,179,182,284,285,287,309,333,340,342,345,347,353,367,406,407,568,572,583,615,618,638,640,663,664,680,681,682,690,691,702 +0400_00139 10,11,12,15,19,20,21,284,285,286,287,333,340,342,345,346,347,352,353,366,367,375,381,391,392,406,421,441,444,453,536,541,567,580,582,593,614,615,616,638,640,643,660,683,686 +0400_00140 10,11,19,20,21,179,180,284,285,287,309,333,334,338,340,342,345,347,353,367,381,407,421,441,444,453,463,536,538,568,572,580,583,618,638,640,664,680,681,682,685,687,689,690,691,693,694,699,700,702,705,706,709,710,711,778,783,799,804,825 +0400_00141 10,11,15,19,20,21,34,284,285,286,287,294,300,309,333,339,341,345,346,350,352,353,354,366,369,381,394,407,413,421,441,444,453,508,529,536,537,567,587,618,644,659 +0400_00142 10,11,15,19,34,144,147,284,285,286,287,294,300,333,339,341,345,346,350,352,353,354,366,369,394,413,421,444,508,529,536,537,580,587,644,659 +0400_00143 10,11,15,19,20,179,181,182,256,257,284,285,286,287,309,333,334,345,346,352,353,356,357,359,366,371,372,373,374,377,381,385,388,391,397,404,407,417,419,421,431,435,436,441,442,443,444,446,447,448,450,453,454,465,471,473,483,491,492,494,496,503,507,517,521,522,524,525,531,536,539,540,541,546,547,549,550,553,554,556,557,565,571,574,575,578,579,580,583,585,586,593,596,598,600,601,604,608,609,614,618,619,620,624,629,634,635,638,641,642,656,657,658,661,665,666,668,669,672,673,678,679,683,684,686,709,711 +0400_00144 10,11,12,19,20,179,180,256,284,285,287,333,334,342,345,347,353,356,357,367,371,372,375,382,383,385,406,417,421,431,435,437,442,444,447,449,471,477,491,494,499,517,521,525,536,542,543,549,553,554,557,565,566,571,574,575,579,580,583,585,590,595,596,598,600,604,605,607,609,619,620,624,627,635,638,641,642,652,656,661,665,667,669,672,673,678,679,680,681,685,689,690,693,694,705,706,709,710,711,715,778 +0400_00145 10,11,12,15,16,19,20,284,285,286,287,300,309,333,339,341,345,346,352,353,366,375,381,391,393,394,407,421,440,441,444,452,453,529,536,537,541,567,580,583,593,603,614,618,638,644,646,647,657,660,680,681,684,685,690,693 +0400_00146 10,11,12,15,19,20,179,180,256,284,285,286,287,300,309,333,334,340,342,345,346,347,352,353,356,357,366,367,371,372,382,383,385,394,407,417,431,435,442,447,471,491,499,517,521,525,529,542,543,549,553,557,565,567,571,572,574,575,579,583,585,591,593,596,600,604,607,608,609,618,619,620,635,638,641,642,644,652,656,661,665,668,669,678,679,680,681,684,689,690,691,697,699,702,709,710,711,715,778 +0400_00147 10,11,12,15,16,19,20,21,22,31,144,147,179,181,182,256,257,284,285,286,287,300,309,315,333,334,340,342,345,346,347,352,353,356,357,359,366,367,371,372,373,374,377,385,388,391,392,394,397,398,404,406,407,408,412,417,419,421,426,431,435,436,440,442,443,444,446,447,448,450,452,454,457,465,471,473,483,491,492,494,496,503,507,517,521,522,524,525,531,536,539,540,541,546,547,550,553,554,556,557,565,567,568,571,572,577,578,579,580,581,583,585,586,593,594,596,598,600,601,604,608,609,613,614,615,618,619,624,625,629,634,635,638,639,640,641,657,658,660,661,663,664,665,666,669,672,673,674,678,679,681,682,683,684,685,691,692,696,703,709,710 +0400_00148 10,11,15,19,20,284,285,286,287,345,346,347,352,353,366,367,375,381,391,392,406,421,441,444,453,541,567,615,616,660 +0400_00149 10,11,15,19,20,34,284,285,286,287,294,300,309,333,339,341,345,346,350,352,353,354,366,369,381,394,407,414,421,441,444,453,529,536,537,567,580,618,638,644 +0400_00150 10,11,15,19,20,284,285,286,287,300,309,333,345,346,352,353,366,381,394,407,421,441,444,453,529,536,580,583,593,618,638,644,681,684,685,692,696 +0400_00151 10,11,15,16,19,284,285,286,287,300,333,345,346,352,353,366,375,391,393,394,421,440,444,452,529,541,593,614,644,646,647,657 +0400_00152 10,11,12,15,19,20,179,180,256,284,285,286,287,300,309,333,334,340,342,345,346,347,352,353,356,357,366,367,371,372,375,382,383,385,391,393,394,407,417,431,435,442,447,471,491,499,517,521,525,529,541,542,543,545,549,553,557,565,567,568,571,572,574,575,579,583,585,591,593,596,600,604,607,608,609,614,618,619,620,632,635,638,641,642,644,652,656,660,661,664,665,668,669,678,679,680,681,682,684,689,690,691,692,697,699,700,702,703,709,710,711,715,736,762,778,799,825 +0400_00153 10,11,15,16,19,179,181,182,256,257,284,285,286,287,300,333,334,345,346,352,356,357,359,366,371,373,374,375,376,377,379,380,385,388,390,391,393,394,397,400,401,404,417,419,421,431,436,439,442,443,446,447,448,450,451,452,454,465,473,483,485,488,489,492,496,505,507,520,522,524,528,531,539,541,546,550,556,561,573,577,586,594,597,600,602,614,622,629,637,646,647,648,655,658,675 +0400_00154 10,11,12,15,16,19,20,21,31,144,147,151,154,179,181,182,256,257,284,285,286,287,300,309,315,333,340,342,345,346,347,352,353,356,359,366,367,371,372,373,374,376,377,379,380,385,388,390,391,392,394,397,398,404,406,407,408,412,417,419,421,426,435,436,439,442,443,446,447,448,450,451,452,454,457,465,473,483,485,488,492,496,503,505,507,517,520,522,524,531,539,540,541,546,547,550,556,561,567,568,572,573,577,583,586,593,594,597,602,613,614,615,618,622,629,637,638,639,640,644,646,647,648,655,657,658,660,663,664,675,681,682,683,684,691,692,703 +0400_00155 10,11,12,15,16,19,20,21,22,31,144,147,179,181,182,256,257,284,285,286,287,300,309,315,333,340,342,345,346,347,352,353,356,359,366,367,371,372,373,374,376,377,379,380,385,388,390,391,392,394,397,398,404,406,407,408,412,417,419,421,426,435,436,439,442,443,446,447,448,450,451,452,454,457,465,473,483,485,488,492,496,503,505,507,517,520,522,524,531,539,540,541,546,547,550,556,561,567,568,572,573,577,583,586,593,594,597,602,613,614,615,618,622,629,637,638,639,640,644,646,647,648,655,657,658,660,663,664,675,681,682,683,684,691,692,703 +0400_00156 10,15,19,20,284,285,286,287,300,309,345,346,352,353,366,367,381,391,393,394,407,421,441,444,449,452,453,529,537,541,567,603,646,647,660 +0400_00157 10,11,15,16,19,20,21,284,285,286,287,300,309,333,339,341,345,346,352,353,366,375,381,391,393,394,407,421,440,441,444,452,453,529,536,537,541,567,580,581,593,594,603,614,618,638,644,646,647,657,660,683,686,687,688 +0400_00158 10,11,15,16,19,20,21,179,181,182,284,285,286,287,300,309,333,339,341,345,346,352,353,366,376,381,391,393,394,407,421,440,441,444,452,453,529,536,537,541,561,567,580,581,593,594,603,614,618,637,638,644,646,647,648,651,655,660,683,686,687,688 +0400_00159 10,11,15,16,19,20,21,179,181,182,256,257,284,285,286,287,300,309,333,341,345,352,353,356,358,359,371,372,376,377,380,381,382,385,388,390,391,393,394,397,400,401,404,407,417,419,421,432,435,438,440,441,442,443,444,447,450,451,452,453,454,462,465,473,483,485,488,489,491,494,495,496,503,505,507,520,524,525,528,531,536,537,539,540,546,547,549,550,554,556,557,561,567,571,573,574,575,580,581,586,593,594,597,598,601,602,603,614,618,620,622,624,625,629,634,637,638,642,644,646,648,651,655,656,658,660,666,668,672,673,674,675,683,686,687,688 +0400_00160 10,11,19,20,21,34,179,180,256,284,285,287,294,309,333,342,345,353,354,356,371,372,382,383,384,385,407,409,415,417,435,442,447,458,459,460,466,471,482,491,499,517,521,525,532,533,542,543,549,553,557,565,571,574,575,579,583,585,591,596,600,604,607,609,618,619,620,635,638,641,642,652,656,661,665,668,669,678,679,680,681,690,721,784 +0400_00161 10,11,15,16,17,144,146,147,179,181,182,256,257,258,259,284,285,286,300,333,341,352,356,358,359,360,366,374,376,377,378,379,380,385,387,388,389,390,391,393,394,397,400,401,404,417,419,432,438,439,442,443,448,450,451,454,465,473,483,485,486,488,489,492,496,500,505,507,520,522,524,528,529,531,539,541,546,548,550,556,561,570,573,586,594,597,602,612,614,622,629,637,655,658,675 +0400_00162 10,11,12,15,16,19,20,21,144,147,179,181,182,256,257,284,285,286,287,300,309,333,340,342,345,346,347,352,353,356,359,366,367,371,372,373,374,376,377,379,380,385,388,390,391,392,394,397,398,404,406,407,417,419,421,435,436,439,442,443,446,447,448,450,451,452,454,465,473,483,485,488,492,496,503,505,507,517,520,522,524,531,539,540,541,546,547,550,556,561,567,568,572,573,577,583,586,593,594,597,602,613,614,615,618,622,629,637,638,639,640,644,646,647,648,655,657,658,660,663,664,675,681,682,683,684,691,692,703 +0400_00163 10,11,12,15,16,19,20,21,31,144,147,179,181,182,256,257,284,285,286,287,300,309,315,333,340,342,345,346,347,352,353,356,359,366,367,371,372,373,374,376,377,379,380,385,388,390,391,392,394,397,398,404,406,407,408,412,417,419,421,426,435,436,439,442,443,446,447,448,450,451,452,454,457,465,473,483,485,488,492,496,503,505,507,517,520,522,524,531,539,540,541,546,547,550,556,561,568,572,573,577,583,586,593,594,597,602,613,614,615,618,622,629,637,638,639,640,644,646,647,648,655,657,658,663,664,675,681,683,684,691,692,703 +0400_00164 10,11,12,15,16,17,19,20,21,22,31,144,146,147,151,154,256,257,284,285,286,287,300,309,315,333,340,341,342,345,346,347,352,353,356,358,359,366,367,374,376,377,379,380,388,390,391,392,394,397,398,404,406,407,408,412,417,419,421,426,432,438,439,440,442,443,444,448,450,451,452,454,457,465,473,483,485,486,488,492,494,495,496,500,505,507,520,522,524,536,537,539,541,546,548,550,554,561,567,568,570,572,573,581,583,586,593,594,597,603,612,613,614,615,618,625,637,638,639,640,655,657,658,660,663,664,674,675,681,682,683,684,691,692,703 +0400_00165 10,11,15,16,19,20,284,285,286,287,300,309,333,345,346,352,353,366,376,381,391,394,407,419,421,441,444,451,453,454,488,536,580,593,618,638,683,686 +0400_00166 10,11,15,19,20,284,285,286,287,300,309,345,346,352,353,366,375,381,391,393,394,407,421,440,441,444,452,453,529,537,541,567,603,644,646,647,657,660 +0400_00167 10,11,15,19,20,179,181,182,256,257,284,285,286,287,309,333,341,345,346,352,353,356,358,359,366,371,372,373,374,377,381,385,388,391,397,404,407,417,419,421,432,435,436,438,441,442,443,444,446,447,448,450,453,454,462,465,471,473,483,491,492,494,495,496,503,507,517,521,522,524,525,531,536,537,539,540,541,546,547,549,550,553,554,556,557,565,567,571,574,575,577,578,579,580,583,585,586,593,596,598,600,601,603,604,608,609,614,618,619,620,624,629,634,635,638,641,642,656,657,658,660,661,665,666,668,669,672,673,678,679,680,681,684,685,690,693 +0400_00168 10,11,15,19,20,179,181,182,284,285,286,287,300,309,333,339,341,345,346,352,353,366,381,391,393,394,407,421,441,444,453,529,536,537,541,567,580,583,593,603,614,618,638,644,657,660,680,681,684,685,690,693 +0400_00169 10,11,15,16,19,20,144,146,147,256,257,284,285,286,287,300,309,333,341,345,346,352,353,356,358,359,366,371,373,374,376,377,380,381,388,390,391,393,394,397,400,401,404,407,417,419,421,432,435,436,438,441,442,443,444,446,447,448,450,451,453,454,465,471,473,483,485,486,488,489,491,492,496,500,503,505,507,517,520,521,522,524,525,528,529,539,540,541,546,547,548,554,556,557,561,565,570,573,574,585,586,597,600,612,614,620,637,644,655,658,661,665,668,672,673,675,678,679 +0400_00170 10,11,12,15,19,20,179,180,256,284,285,286,287,300,309,333,334,340,342,345,346,347,352,353,356,357,366,367,371,372,375,382,383,385,394,406,407,417,431,435,442,447,471,477,491,499,517,521,525,529,542,543,545,549,553,557,565,566,567,568,571,572,574,575,579,583,585,590,591,593,595,596,600,604,605,607,608,609,618,619,620,627,631,632,635,638,641,642,644,652,656,661,663,664,665,667,668,669,678,679,680,681,682,684,689,690,691,692,697,699,700,702,709,710,711,715,736,762,778,799,825 +0400_00171 10,11,15,16,19,20,179,181,182,284,285,286,287,300,333,345,346,352,353,366,376,391,393,394,421,440,444,452,529,536,541,561,581,594,614,637,644,646,647,648,651,655 +0400_00172 10,11,15,16,19,20,179,181,182,256,257,284,285,286,287,300,333,345,346,352,353,356,359,366,371,372,373,374,376,377,380,382,385,388,390,391,393,394,397,400,401,404,417,419,421,435,436,440,442,443,444,446,447,448,450,451,452,454,465,473,483,485,488,489,492,494,496,503,505,507,517,520,522,524,528,529,531,536,539,540,541,546,547,550,554,556,561,573,577,581,586,594,597,602,614,622,625,629,637,644,646,647,648,651,655,658,673,674,675 +0400_00173 10,11,15,19,20,21,284,285,286,287,300,309,333,339,341,345,346,352,353,366,375,381,391,393,394,407,421,440,441,444,452,453,529,536,537,541,567,580,581,603,614,618,638,639,644,646,647,657,660,682,687,688 +0400_00174 10,11,15,19,20,179,180,256,284,285,286,287,300,309,333,334,341,342,345,352,353,356,357,371,372,377,378,381,382,383,385,394,407,417,421,431,435,438,441,442,444,447,450,453,465,471,491,494,499,503,517,521,525,536,542,543,544,546,547,549,550,553,554,557,565,567,571,574,575,579,580,583,585,588,591,593,596,598,600,601,604,607,608,609,618,619,620,624,634,635,638,641,642,644,652,656,661,665,666,668,669,672,673,678,679,680,681,683,684,685,686,689,690,691,693,694,699,702,705,706,709,710,711,715,738,764,778,801,827 +0400_00175 10,11,15,19,20,34,284,285,286,287,294,300,309,333,339,341,345,346,350,352,353,354,366,369,375,381,394,407,413,421,441,444,453,508,529,536,537,567,580,587,618,638,644 +0400_00176 10,11,15,19,20,179,181,182,256,257,284,285,286,287,309,333,334,345,346,352,353,356,357,359,366,371,372,373,374,377,381,385,388,391,397,404,407,417,419,421,431,435,436,441,442,443,444,446,447,448,450,453,454,465,471,473,483,491,492,494,496,503,507,517,521,522,524,525,531,536,539,540,541,546,547,549,550,553,554,556,557,565,571,574,575,577,578,579,580,581,583,585,586,593,596,598,600,601,604,608,609,614,618,619,620,624,625,629,634,635,638,639,641,642,656,657,658,661,665,666,668,669,672,673,674,678,679,681,684,685,692,696,703,709,710 +0400_00177 10,11,15,19,20,34,284,285,286,287,294,300,309,333,339,341,345,346,350,352,353,354,366,369,375,381,394,407,413,421,441,444,453,508,529,536,537,567,580,587,618,638,644 +0400_00178 10,11,12,15,19,20,21,179,180,256,284,285,286,287,300,309,333,334,339,341,342,345,346,352,353,356,357,366,371,372,381,382,383,385,394,407,417,421,431,435,441,442,444,447,453,471,491,499,517,521,525,529,536,537,542,543,545,549,553,557,565,567,568,571,574,575,579,580,583,585,591,593,596,600,604,607,608,609,618,619,620,632,635,638,641,642,644,652,656,661,664,665,668,669,678,679,680,681,684,685,689,690,692,693,697,699,700,704,705,709,710,711,715,736,762,778,799,825 +0400_00179 10,11,12,15,16,19,20,21,144,147,179,181,182,256,257,284,285,286,287,300,309,333,340,342,345,346,347,352,353,356,359,366,367,371,372,373,374,376,377,379,380,385,388,390,391,392,394,397,398,404,406,407,417,419,421,435,436,439,442,443,446,447,448,450,451,452,454,465,473,483,485,488,492,496,503,505,507,517,520,522,524,531,539,540,541,546,547,550,556,561,568,572,573,577,583,586,593,594,597,602,613,614,615,618,622,629,637,638,639,640,644,646,647,648,655,657,658,663,664,675,681,683,684,691,692,703 +0400_00180 10,11,12,15,16,17,19,20,21,22,31,144,146,147,151,154,179,181,182,256,257,258,259,284,285,286,287,300,309,315,333,340,341,342,345,346,347,352,353,356,358,359,360,366,367,374,376,377,378,379,380,382,385,387,388,389,390,391,392,393,394,397,398,400,401,404,406,407,408,412,417,419,421,426,432,438,439,440,442,443,444,448,450,451,452,454,457,465,473,483,485,486,488,489,492,494,495,496,500,505,507,520,522,524,528,529,531,536,537,539,541,546,548,550,554,556,561,567,568,570,572,573,581,583,586,593,594,597,602,603,612,613,614,615,618,622,625,629,637,638,639,640,647,648,655,657,658,660,663,664,674,675,681,682,683,684,691,692,703 +0400_00181 10,11,15,19,20,179,180,256,284,285,286,287,300,309,333,334,341,342,345,352,353,356,357,371,372,377,378,381,382,383,385,394,407,417,421,431,435,438,441,442,444,447,450,453,465,471,491,494,499,503,521,525,536,542,543,546,547,549,550,553,554,557,565,571,574,575,579,580,583,585,591,593,596,598,600,601,604,607,608,609,618,619,620,624,634,635,638,639,641,642,644,652,653,656,661,665,666,668,669,672,673,678,679,680,681,682,683,684,685,686,687,689,690,692,693,699,700,704,705,709,710,711,736,738,743,799,801,806 +0400_00182 10,11,15,19,20,21,179,181,182,256,257,284,285,286,287,309,333,334,341,345,346,352,353,356,357,358,359,366,371,372,373,374,377,381,385,388,391,397,404,407,417,419,421,431,432,435,436,438,441,442,443,444,446,447,448,450,453,454,462,465,471,473,483,491,492,494,495,496,503,507,517,521,522,524,525,531,536,537,539,540,541,546,547,549,550,553,554,556,557,565,567,571,574,575,577,578,579,580,581,583,585,586,593,596,598,600,601,603,604,608,609,614,618,619,620,624,625,629,634,635,638,639,641,642,656,657,658,660,661,665,666,668,669,672,673,674,678,679,680,681,682,684,685,687,688,690,692,693,696,703,709,710,711 +0400_00183 10,11,12,15,16,19,20,21,22,31,144,147,179,181,182,256,257,284,285,286,287,300,309,315,333,340,342,345,346,347,352,353,356,359,366,367,371,372,373,374,376,377,380,382,385,388,390,391,392,393,394,397,398,400,401,404,406,407,408,412,417,419,421,426,435,436,440,442,443,444,446,447,448,450,451,452,454,457,465,473,483,485,488,489,492,494,496,503,505,507,517,520,522,524,528,531,536,539,540,541,546,547,550,554,556,561,568,572,573,577,581,583,586,593,594,597,602,613,614,615,618,622,625,629,637,638,639,640,644,646,647,648,651,655,657,658,663,664,673,674,675,681,683,684,691,692,703 +0400_00184 10,11,12,15,19,20,179,180,256,284,285,286,287,300,309,333,334,342,345,346,352,353,356,357,366,371,372,382,383,385,394,407,417,431,435,442,447,471,491,499,517,521,525,529,542,543,545,549,553,557,565,568,571,574,575,579,583,585,591,593,596,600,604,607,608,609,618,619,620,632,635,638,641,642,644,652,656,661,664,665,668,669,678,679,680,681,684,689,690,692,697,699,700,709,710,711,715,736,762,778,799,825 +0400_00185 10,11,12,15,19,20,21,284,285,286,287,300,309,333,339,341,345,346,347,352,353,366,367,381,394,406,407,421,441,444,453,529,536,537,567,580,615,618,638,639,644,682,687,688 +0400_00186 10,11,15,16,17,19,144,146,147,179,181,182,256,257,258,259,284,285,286,287,300,333,341,352,353,356,358,359,360,366,374,376,377,378,379,380,382,385,387,388,389,390,391,393,394,397,400,401,404,417,419,421,432,438,439,440,442,443,444,448,450,451,452,454,465,473,483,485,486,488,489,492,494,495,496,500,505,507,520,522,524,528,529,531,536,537,539,541,546,548,550,554,556,561,570,573,581,586,594,597,602,603,612,614,622,625,629,637,647,648,655,658,674,675 +0400_00187 10,11,15,16,19,179,181,182,256,257,284,285,286,287,300,333,334,345,346,352,353,356,357,359,366,371,372,373,374,377,385,388,391,394,397,404,417,419,421,431,435,436,440,442,443,444,446,447,448,450,452,454,465,471,473,483,491,492,494,496,503,507,517,521,522,524,525,531,536,539,540,541,546,547,550,553,554,556,557,565,571,577,578,579,580,581,583,585,586,593,594,596,598,600,601,604,608,609,614,619,624,625,629,634,635,641,657,658,661,665,666,669,672,673,674,678,679,684,685,696,709,710 +0400_00188 10,11,12,15,16,17,19,20,21,22,31,144,146,147,151,154,179,181,182,256,257,258,259,284,285,286,287,300,309,315,333,340,341,342,345,346,347,352,353,356,358,359,360,366,367,374,376,377,378,379,380,382,385,387,388,389,390,391,392,393,394,397,398,400,401,404,406,407,408,412,417,419,421,426,432,438,439,440,442,443,444,448,450,451,452,454,457,465,473,483,485,486,488,489,492,494,495,496,500,505,507,520,522,524,528,531,536,537,539,541,546,548,550,554,556,561,567,568,570,572,573,581,583,586,593,594,597,602,603,612,613,614,615,618,622,625,629,637,638,639,640,646,648,651,655,657,658,660,663,664,674,675,681,682,683,684,691,692,703 +0400_00189 10,11,15,19,179,180,256,284,285,286,287,300,309,333,341,342,345,352,353,356,371,372,377,378,382,383,385,394,407,417,435,438,442,447,450,465,471,491,499,503,517,521,525,542,543,544,546,547,549,550,553,557,565,567,571,574,575,579,583,585,588,591,593,596,600,601,604,607,608,609,618,619,620,634,635,638,641,642,644,652,656,661,665,666,668,669,678,679,680,681,684,690,764,827 +0400_00190 10,11,19,20,21,284,285,287,309,333,334,338,342,345,353,381,407,421,441,444,453,463,536,538,568,580,582,583,618,638,640,643,664,681,682,685,687,688,691,694,695,709,711 +0400_00191 10,11,15,16,19,20,21,179,181,182,256,257,284,285,286,287,300,309,333,334,345,346,352,353,356,357,359,366,371,373,374,376,377,380,381,382,385,388,390,391,393,394,397,400,401,404,407,417,419,421,431,436,440,441,442,443,444,446,447,448,450,451,452,453,454,465,473,483,485,488,489,492,494,496,505,507,520,522,524,528,529,531,536,539,541,546,549,550,554,556,561,573,574,577,581,582,586,589,594,597,602,614,618,622,625,629,637,639,643,646,647,648,651,655,658,668,673,674,675 +0400_00192 10,11,12,15,19,20,179,181,182,256,257,284,285,286,287,309,333,334,341,342,345,346,347,352,353,356,357,358,359,366,367,371,373,374,375,377,382,383,385,388,391,397,404,407,417,419,431,432,436,438,442,443,446,447,448,450,454,462,465,471,473,483,491,492,496,498,499,507,521,522,524,525,531,539,540,541,542,544,546,549,550,553,556,557,565,567,571,572,574,575,576,578,579,583,585,586,588,591,593,596,600,601,604,607,608,609,614,618,619,620,629,634,635,638,639,640,641,642,652,656,657,658,660,661,665,666,668,669,678,679,680,681,682,683,684,690,692,703,704,709,710,711,713 +0400_00193 10,11,15,19,20,179,180,256,284,285,286,287,300,309,333,334,341,342,345,352,353,356,357,371,372,377,378,381,382,383,385,394,407,417,421,431,435,438,441,442,444,447,450,453,465,471,491,494,499,503,517,521,525,536,542,543,546,547,549,550,553,554,557,565,571,574,575,576,579,580,582,583,585,591,593,596,598,600,601,604,607,608,609,618,619,620,624,626,634,635,638,640,641,642,643,644,652,656,661,665,666,668,669,672,673,678,679,680,681,683,684,685,686,689,690,693,699,705,709,710,711,722,738,757,785,801,820 +0400_00194 10,11,15,19,20,179,180,256,284,285,286,287,300,309,333,334,341,342,345,352,353,356,357,371,372,377,378,381,382,383,385,394,407,417,421,431,435,438,441,442,444,447,450,453,465,471,491,494,499,503,517,521,525,536,542,544,546,547,549,550,553,554,557,565,567,571,574,575,576,579,580,582,583,585,588,591,593,596,598,600,601,604,607,608,609,618,619,620,624,626,634,635,638,640,641,642,643,644,652,656,661,665,666,668,669,672,673,678,679,680,681,683,684,685,686,689,690,693,699,705,709,710,711,738,757,764,801,820,827 +0400_00195 10,11,15,19,20,144,146,147,284,285,286,287,300,309,333,339,341,345,346,352,353,366,381,391,393,394,407,421,440,441,444,452,453,529,536,537,541,567,580,583,593,603,614,618,638,644,646,647,657,660,681,684,685,686,692,694,695,696 +0400_00196 10,11,15,19,20,144,146,147,284,285,286,287,300,309,333,339,341,345,346,352,353,366,381,391,393,394,407,421,440,441,444,452,453,529,536,537,541,567,580,583,593,603,614,618,638,644,646,647,657,660,681,684,685,686,692,694,695,696 +0400_00197 10,11,12,15,16,17,19,20,21,31,144,146,147,151,154,179,181,182,256,257,258,259,284,285,286,287,300,309,315,333,340,341,342,345,346,347,352,353,356,358,359,360,366,367,374,376,377,378,379,380,385,387,388,389,390,391,392,394,397,398,404,406,407,408,412,417,419,426,432,438,439,442,443,448,450,451,454,457,465,473,483,485,486,488,492,496,500,505,507,520,522,524,531,539,541,546,548,550,556,561,568,570,572,573,583,586,593,594,597,602,612,613,614,615,618,622,629,637,638,639,640,655,657,658,663,664,675,681,683,684,691,692,703 +0400_00198 10,11,15,19,20,144,146,147,284,285,286,287,300,309,333,339,341,345,346,352,353,366,381,391,393,394,407,421,440,441,444,452,453,529,536,537,541,567,580,583,593,603,614,618,638,644,646,647,657,660,681,684,685,686,692,694,695,696 +0400_00199 10,11,12,15,16,19,20,21,284,285,286,287,300,309,333,339,341,345,346,352,353,366,375,381,391,393,394,407,421,440,441,444,452,453,529,536,537,541,567,570,580,583,593,603,612,614,618,638,644,646,647,657,660,681,684,685,686,692,694,695,696,703 +0400_00200 10,11,12,15,16,17,19,20,21,144,146,147,151,154,256,257,284,285,286,287,300,309,333,340,341,342,345,346,347,352,353,356,358,359,366,367,374,376,377,379,380,388,390,391,392,394,397,398,404,406,407,417,419,421,432,438,439,440,442,443,444,448,450,451,452,454,465,473,483,485,486,488,492,494,495,496,500,505,507,520,522,524,536,537,539,541,546,548,550,554,561,567,568,570,572,573,581,583,586,593,594,597,603,612,613,614,615,618,625,637,638,639,640,655,657,658,660,663,664,674,675,681,682,683,684,691,692,703 +0400_00201 10,11,12,15,19,20,179,180,184,185,186,256,284,285,286,287,300,309,333,334,339,341,342,345,346,352,353,356,357,366,371,372,375,382,383,385,391,393,394,407,417,431,435,442,447,465,471,491,499,521,525,529,541,542,543,545,549,550,553,557,565,568,571,574,575,579,583,585,591,593,596,600,604,607,608,609,614,618,619,620,629,632,634,635,638,641,642,644,652,656,657,661,664,665,668,669,678,679,680,681,683,684,689,690,692,697,699,700,703,704,709,710,711,713,715,736,756,762,778,799,819,825 +0400_00202 10,11,15,16,19,20,144,146,147,284,285,286,287,300,345,346,352,353,366,375,376,391,392,393,394,421,440,444,452,537,541,561,570,603,612,637,644,646,647,648,651,655 +0400_00203 10,11,15,19,20,21,284,285,286,287,300,309,333,339,341,345,346,352,353,366,375,381,391,393,394,407,421,440,441,444,452,453,529,536,537,541,567,580,583,593,603,614,618,638,644,646,647,657,660,681,683,685,686,691,694,695 +0400_00204 10,11,12,15,19,20,179,180,256,284,285,286,287,300,309,333,334,339,341,342,345,346,352,353,356,357,366,371,372,381,382,383,385,394,407,417,421,431,435,441,442,444,447,453,471,491,499,517,521,525,529,536,537,542,543,549,553,557,565,567,571,574,575,579,580,583,585,591,593,596,600,604,607,608,609,618,619,620,635,638,641,642,644,652,656,661,665,668,669,678,679,680,681,684,685,689,690,693,697,699,705,709,710,711,715,778 +0400_00205 10,11,12,15,16,19,20,21,144,147,179,181,182,256,257,284,285,286,287,300,309,333,340,342,345,346,347,352,353,356,359,366,367,371,372,373,374,376,377,380,382,385,388,390,391,392,393,394,397,398,400,401,404,406,407,417,419,421,435,436,440,442,443,444,446,447,448,450,451,452,454,465,473,483,485,488,489,492,494,496,503,505,507,517,520,522,524,528,531,536,539,540,541,546,547,550,554,556,561,567,568,572,573,577,581,583,586,593,594,597,602,613,614,615,618,622,625,629,637,638,639,640,644,646,647,648,651,655,657,658,660,663,664,673,674,675,681,682,683,684,691,692,703 +0400_00206 10,11,12,15,16,17,19,20,21,31,144,146,147,151,154,158,161,179,181,182,256,257,258,259,284,285,286,287,300,309,315,333,340,341,342,345,346,347,352,353,356,358,359,360,366,367,374,376,377,378,379,380,385,387,388,389,390,391,392,394,397,398,404,406,407,408,412,417,419,426,432,438,439,442,443,448,450,451,454,457,465,473,483,485,486,488,492,496,500,505,507,520,522,524,531,539,541,546,548,550,556,561,567,568,570,572,573,583,586,593,594,597,602,612,613,614,615,618,622,629,637,638,639,640,655,657,658,660,663,664,675,681,682,683,684,691,692,703 +0400_00207 10,11,15,16,17,144,146,147,179,181,182,256,257,258,259,284,285,286,300,333,341,345,346,352,356,358,359,360,366,371,373,374,376,377,378,379,380,385,387,388,389,390,391,393,394,397,400,401,404,417,419,432,436,438,439,442,443,446,447,448,450,451,454,465,473,483,485,486,488,489,492,496,500,503,505,507,520,522,524,528,529,531,539,540,541,546,547,548,550,556,561,570,573,577,586,594,597,602,612,614,622,629,637,644,655,658,675 +0400_00208 10,11,15,19,20,284,285,286,287,300,309,333,345,346,352,353,366,375,381,391,393,394,407,421,440,441,444,452,453,529,536,537,541,567,603,614,644,646,647,657,660 +0400_00209 10,11,12,15,19,179,180,256,284,285,286,287,300,309,333,334,342,345,346,352,353,356,357,366,371,372,382,383,385,394,407,417,431,435,442,447,471,491,499,517,521,525,529,542,543,549,553,557,565,571,574,575,579,583,585,591,593,596,600,604,607,608,609,618,619,620,635,638,641,642,644,652,656,661,665,668,669,678,679,680,681,684,689,690,697,709,710,711,715,778 +0400_00210 10,11,12,15,16,17,19,20,21,34,144,146,147,151,154,179,181,182,256,257,258,259,284,285,286,287,294,300,309,333,339,340,341,342,345,346,347,350,352,353,354,356,358,359,360,366,367,369,374,376,377,378,379,380,381,385,387,388,389,390,391,392,394,397,398,404,406,407,413,417,419,421,432,438,439,441,442,443,444,448,450,451,453,454,465,473,483,485,486,488,492,496,500,505,507,508,520,522,524,529,531,536,537,539,541,546,548,550,556,561,567,568,570,572,573,580,583,586,587,593,594,597,602,612,613,614,615,618,622,629,637,638,639,640,644,655,657,658,659,660,663,664,675,681,683,684 +0400_00211 10,11,12,15,16,19,144,146,147,179,181,182,256,257,284,285,286,287,333,334,339,341,345,346,352,353,356,357,359,366,371,372,373,374,375,377,385,388,391,392,397,404,417,419,421,431,435,436,440,442,443,444,446,447,448,450,452,454,465,471,473,483,491,492,496,503,507,517,521,522,524,525,531,536,539,540,541,546,547,550,553,556,557,565,571,577,578,579,580,583,585,586,593,594,596,600,601,604,608,609,614,619,629,634,635,641,646,647,657,658,661,665,666,669,678,679,680,684,685,686,689,693,697,705,709,710,711 +0400_00212 10,11,19,20,21,284,285,287,309,333,345,353,381,407,421,441,444,453,536,580,618,638,682,687,688 +0400_00213 10,11,15,16,17,19,179,181,182,186,188,189,256,257,258,259,284,285,286,287,300,333,341,345,346,352,353,356,358,359,360,366,371,373,374,376,377,378,379,380,382,385,387,388,389,390,391,393,394,397,400,401,404,417,419,421,432,436,438,439,440,442,443,444,446,447,448,450,451,452,454,465,473,483,485,486,488,489,492,494,495,496,500,503,505,507,517,520,522,524,528,531,536,537,539,540,541,546,547,548,550,554,556,561,570,573,578,581,586,594,597,602,603,612,614,622,625,629,637,648,655,657,658,674,675 +0400_00214 10,11,12,15,16,19,20,179,181,182,256,257,284,285,286,287,300,309,333,334,345,346,352,353,356,357,359,366,371,372,373,374,377,381,385,388,391,393,394,397,404,407,417,419,421,431,435,436,440,441,442,443,444,446,447,448,450,452,453,454,465,471,473,483,491,492,494,496,503,507,517,521,522,524,525,529,531,536,537,539,540,541,546,547,550,553,554,556,557,565,567,571,577,578,579,580,581,583,585,586,593,594,596,598,600,601,603,604,608,609,614,619,624,625,629,634,635,641,646,647,657,658,660,661,665,666,669,672,673,674,678,679,684,685,696,709,710 +0400_00215 10,11,12,13,15,16,17,19,20,21,144,146,147,151,153,154,158,160,161,256,257,284,285,286,287,300,333,339,341,345,346,352,353,356,358,359,366,371,373,374,376,377,380,388,390,391,392,393,394,397,400,401,404,417,419,421,432,436,438,440,442,443,444,446,447,448,450,451,452,454,473,483,485,486,488,489,491,492,496,500,503,505,507,520,522,524,528,529,536,537,539,540,541,546,547,548,557,561,570,571,573,580,583,586,593,594,596,597,600,603,608,609,612,614,637,641,644,646,647,655,657,658,666,675,684,685,686,695,696 +0400_00216 10,11,12,15,16,19,20,21,22,31,144,147,179,181,182,256,257,284,285,286,287,300,309,315,333,334,340,342,345,346,347,352,353,356,357,359,366,367,371,373,374,375,376,377,380,382,385,388,390,391,392,393,394,397,398,400,401,404,406,407,408,412,417,419,421,426,431,436,440,442,443,444,446,447,448,450,451,452,454,457,465,473,483,485,488,489,492,494,496,505,507,520,522,524,528,531,536,539,541,546,550,554,556,561,568,572,573,577,581,583,586,593,594,597,600,602,613,614,615,618,622,625,629,637,638,639,640,646,647,648,651,655,657,658,663,664,673,674,675,681,683,684,691,692,703 +0400_00217 10,11,15,19,20,284,285,286,287,300,309,333,339,341,345,346,352,353,366,375,381,391,393,394,407,421,440,441,444,452,453,529,536,537,541,567,603,618,644,646,647,657,660 +0400_00218 10,11,15,19,20,34,179,180,256,284,285,286,294,300,309,333,341,345,352,354,356,371,372,377,378,384,385,394,409,415,417,435,438,442,447,450,458,459,460,465,466,471,482,491,503,517,521,525,532,533,534,546,547,550,553,557,565,571,579,583,585,593,596,600,601,604,608,609,619,634,635,641,644,661,665,666,669,678,679,680,684,768,831 +0400_00219 10,11,12,15,19,179,180,256,284,285,286,287,300,309,333,334,342,345,346,352,353,356,357,366,371,372,375,382,383,385,391,393,394,407,417,431,435,442,447,471,491,499,517,521,525,529,541,542,543,549,553,557,565,571,574,575,579,583,585,591,593,596,600,604,607,608,609,614,618,619,620,635,638,641,642,644,652,656,661,665,668,669,678,679,680,681,684,689,690,697,709,710,711,715,778 +0400_00220 10,11,15,19,20,284,285,286,287,300,309,333,334,336,339,341,345,346,352,353,366,375,381,394,407,421,441,444,453,529,536,537,567,580,583,593,618,638,644,681,685,709,710 +0400_00221 10,11,15,19,20,284,285,286,287,300,309,333,334,336,339,341,345,346,352,353,366,375,381,394,407,421,441,444,453,529,536,537,567,580,583,593,618,638,644,681,685,709,711 +0400_00222 10,11,15,16,19,179,181,182,256,257,284,285,286,287,300,333,334,345,346,352,353,356,357,359,366,371,372,373,374,375,377,385,388,391,393,394,397,404,417,419,421,431,435,436,440,442,443,444,446,447,448,450,452,454,465,471,473,483,491,492,494,496,503,507,517,521,522,524,525,529,531,536,539,540,541,546,547,550,553,554,556,557,565,571,577,578,579,580,581,583,585,586,593,594,596,598,600,601,604,608,609,614,619,624,625,629,634,635,641,647,657,658,661,665,666,669,672,673,674,678,679,684,685,696,709,710 +0400_00223 10,11,12,15,19,179,180,256,284,285,286,287,309,333,334,342,345,346,352,353,356,357,366,371,372,375,382,383,385,391,392,407,417,431,435,442,447,471,491,499,517,521,525,541,542,543,549,553,557,565,571,574,575,579,583,585,591,593,596,600,604,607,608,609,614,618,619,620,635,638,641,642,652,656,661,665,668,669,678,679,680,681,684,689,690,697,709,710,711,715,778 +0400_00224 10,11,12,15,19,20,21,284,285,286,287,333,340,342,345,346,347,352,353,366,367,375,381,391,392,406,421,441,444,453,536,541,567,580,582,593,614,615,616,638,640,643,660,683,686 +0400_00225 10,11,19,20,21,284,285,287,309,333,334,345,353,381,407,417,421,431,435,441,442,444,447,453,491,525,536,554,557,574,580,600,618,620,638,642,661,668,672,673,679,682,687,688 +0400_00226 10,11,12,15,16,19,20,21,144,147,179,181,182,256,257,284,285,286,287,300,309,333,340,342,345,346,347,352,353,356,359,366,367,371,372,373,374,376,377,380,382,385,388,390,391,392,393,394,397,398,400,401,404,406,407,417,419,421,435,436,440,442,443,444,446,447,448,450,451,452,454,465,473,483,485,488,489,492,494,496,503,505,507,517,520,522,524,528,531,536,539,540,541,546,547,550,554,556,561,568,572,573,577,581,583,586,593,594,597,602,613,614,615,618,622,625,629,637,638,639,640,644,646,647,648,651,655,657,658,663,664,673,674,675,681,683,684,691,692,703 +0400_00227 10,11,12,15,16,17,19,20,21,144,146,147,151,154,179,181,182,256,257,258,259,284,285,286,287,300,309,333,340,341,342,345,346,347,352,353,356,358,359,360,366,367,374,376,377,378,379,380,385,387,388,389,390,391,392,394,397,398,404,406,407,417,419,432,438,439,442,443,448,450,451,454,465,473,483,485,486,488,492,496,500,505,507,520,522,524,531,539,541,546,548,550,556,561,567,568,570,572,573,583,586,593,594,597,602,612,613,614,615,618,622,629,637,638,639,640,655,657,658,660,663,664,675,681,682,683,684,691,692,703 +0400_00228 10,11,19,20,21,284,285,287,309,333,334,336,345,353,375,381,407,421,441,444,453,536,582,589,618,640,643 +0400_00229 10,11,15,16,19,20,179,181,182,284,285,286,287,300,333,334,336,345,346,352,353,366,375,376,391,393,394,421,440,444,452,529,536,541,561,581,594,614,637,644,646,647,648,651,655 +0400_00230 10,11,19,20,21,179,180,256,284,285,287,309,333,334,342,345,353,356,357,371,372,381,382,383,385,407,417,421,431,435,441,442,444,447,453,471,491,494,499,521,525,536,542,543,545,549,553,554,557,565,568,571,574,575,576,579,580,583,585,591,596,598,600,604,607,609,618,619,620,624,632,635,638,640,641,642,652,654,656,661,664,665,668,669,672,673,678,679,680,681,682,685,687,689,690,691,693,694,699,700,702,705,706,709,710,711,715,736,741,762,778,799,804,825 +0400_00231 10,11,12,15,16,17,19,20,144,146,147,179,181,182,256,257,258,259,284,285,286,287,300,309,333,334,336,341,345,346,347,352,353,356,358,359,360,366,367,374,376,377,378,379,380,382,385,387,388,389,390,391,392,393,394,397,398,400,401,404,407,417,419,421,432,438,439,440,442,443,444,448,450,451,452,454,465,473,483,485,486,488,489,492,494,495,496,500,505,507,520,522,524,528,531,536,537,539,541,546,548,550,554,556,561,570,572,573,581,586,593,594,597,602,603,612,614,618,622,625,629,637,638,640,648,655,657,658,674,675,683,709 +0400_00232 10,11,15,16,19,20,179,181,182,256,257,284,285,286,287,300,333,334,345,346,352,353,356,357,359,366,371,373,374,375,376,377,380,382,385,388,390,391,393,394,397,400,401,404,417,419,421,431,436,440,442,443,444,446,447,448,450,451,452,454,465,473,483,485,488,489,492,494,496,505,507,520,522,524,528,529,531,536,539,541,546,550,554,556,561,573,577,581,586,594,597,600,602,614,622,625,629,637,646,647,648,651,655,658,673,674,675 +0400_00233 10,11,15,19,20,284,285,286,287,300,309,333,334,336,339,341,345,346,352,353,366,375,381,394,407,421,441,444,453,529,536,537,567,580,583,593,618,638,644,681,685,709,710 +0400_00234 10,11,19,20,21,284,285,287,309,333,340,342,345,347,353,367,381,407,421,441,444,453,463,536,538,568,572,580,583,618,638,664,680,681,685,690,691,693,694,702,706 +0400_00235 10,11,19,20,21,284,285,287,309,333,334,338,342,345,353,375,381,407,421,441,444,453,536,580,582,583,618,638,640,643,681,685,691,694,695,709,711 +0400_00236 10,11,12,15,16,19,144,146,147,179,180,256,257,258,284,285,286,287,300,309,333,334,341,342,345,346,352,353,356,357,358,359,366,371,372,373,374,377,378,382,383,385,386,387,388,391,393,394,397,400,401,404,407,417,419,431,432,435,436,438,442,443,446,447,448,450,454,465,471,473,483,491,492,496,499,503,507,517,521,522,524,525,528,529,531,539,540,541,542,543,546,547,549,550,553,556,557,565,571,574,575,577,578,579,583,585,586,591,593,596,600,601,604,607,608,609,614,618,619,620,629,634,635,638,641,642,644,652,656,657,658,661,665,666,668,669,678,679,680,681,683,684,689,690,692,697,698,699,700,703,709,710,711,713,722,736,759,785,799,822 +0400_00237 10,11,12,15,19,20,179,180,181,182,186,256,257,258,284,285,286,287,309,333,334,341,345,346,352,353,356,357,358,359,366,371,372,373,374,377,378,381,385,386,387,388,391,397,404,407,417,419,421,431,432,435,436,438,441,442,443,444,446,447,448,450,453,454,465,471,473,483,491,492,494,496,503,507,517,521,522,524,525,531,536,539,540,541,546,547,549,550,553,554,556,557,565,571,574,575,577,578,579,580,583,585,586,593,596,598,600,601,604,608,609,614,618,619,620,624,629,634,635,638,641,642,656,657,658,661,665,666,668,669,672,673,678,679,680,681,683,684,685,686,689,690,693,697,698,699,705,709,710,711,713,759,822 +0400_00238 10,11,12,15,19,20,21,22,179,182,284,285,286,287,300,309,333,339,340,341,342,345,346,347,348,352,353,366,367,368,375,381,391,393,394,406,407,421,440,441,444,452,453,463,529,536,538,541,564,567,568,572,583,593,606,614,615,616,618,638,639,640,644,646,647,657,660,662,663,664,680,681,682,683,684,690,691,692,702,703,704 +0400_00239 10,11,12,15,16,17,19,20,21,144,146,147,151,154,179,181,182,256,257,258,259,284,285,286,287,300,309,333,340,341,342,345,346,347,352,353,356,358,359,360,366,367,374,376,377,378,379,380,382,385,387,388,389,390,391,392,393,394,397,398,400,401,404,406,407,417,419,421,432,438,439,440,442,443,444,448,450,451,452,454,465,473,483,485,486,488,489,492,494,495,496,500,505,507,520,522,524,528,531,536,537,539,541,546,548,550,554,556,561,567,568,570,572,573,581,583,586,593,594,597,602,603,612,613,614,615,618,622,625,629,637,638,639,640,648,655,657,658,660,663,664,674,675,681,682,683,684,691,692,703 +0400_00240 10,11,19,20,21,284,285,287,309,333,340,342,345,347,353,367,381,407,421,441,444,453,463,536,538,568,572,580,582,618,638,640,643,664,682,687,688 +0400_00241 10,11,12,15,16,17,19,20,21,144,146,147,151,154,179,181,182,256,257,258,259,284,285,286,287,300,309,333,340,341,342,345,346,347,352,353,356,358,359,360,366,367,374,376,377,378,379,380,382,385,387,388,389,390,391,392,393,394,397,398,400,401,404,406,407,417,419,421,432,438,439,440,442,443,444,448,450,451,452,454,465,473,483,485,486,488,489,492,494,495,496,500,505,507,520,522,524,528,529,531,536,537,539,541,546,548,550,554,556,561,567,568,570,572,573,581,583,586,593,594,597,602,603,612,613,614,615,618,622,625,629,637,638,639,640,647,648,655,657,658,660,663,664,674,675,681,682,683,684,691,692,703 +0400_00242 10,11,15,19,179,181,182,256,257,284,285,286,287,300,333,345,346,352,353,356,359,366,371,372,373,374,377,382,385,388,391,393,394,397,400,401,404,417,419,421,435,436,440,442,443,444,446,447,448,450,452,454,465,471,473,483,491,492,494,496,503,507,517,521,522,524,525,528,529,531,536,539,540,541,546,547,550,553,554,556,557,565,571,577,578,579,580,583,585,586,593,596,598,600,601,604,608,609,614,619,624,629,634,635,641,644,646,647,657,658,661,665,666,669,672,673,678,679,684,685,696 +0400_00243 10,11,19,20,179,180,256,284,285,287,309,333,342,345,353,356,371,372,382,383,385,407,417,435,442,447,471,491,499,517,521,525,542,543,545,549,553,557,565,568,571,574,575,576,579,583,585,591,596,600,604,607,609,618,619,620,632,635,638,640,641,642,652,654,656,661,664,665,668,669,678,679,680,681,690,691,702,741,762,804,825 +0400_00244 10,11,15,19,20,284,285,286,287,300,309,333,345,346,352,353,366,375,381,391,393,394,407,421,440,441,444,452,453,529,536,541,580,593,614,618,638,644,646,647,657,683,686 +0400_00245 10,11,12,15,16,17,19,20,21,31,144,146,147,151,154,179,181,182,186,189,256,257,258,259,284,285,286,287,300,309,315,333,340,341,342,345,346,347,352,353,356,358,359,360,366,367,374,376,377,378,379,380,385,387,388,389,390,391,392,394,397,398,404,406,407,408,412,417,419,426,432,438,439,442,443,448,450,451,454,457,465,473,483,485,486,488,492,496,500,505,507,520,522,524,531,539,541,546,548,550,556,561,567,568,570,572,573,583,586,593,594,597,602,612,613,614,615,618,622,629,637,638,639,640,655,657,658,660,663,664,675,681,682,683,684,691,692,703 +0400_00246 10,11,15,19,20,284,285,286,287,300,309,333,339,341,345,346,352,353,366,375,381,394,407,421,441,444,453,529,536,537,567,580,583,593,618,638,644,680,681,684,685,690,693 +0400_00247 10,11,15,19,20,179,181,182,256,257,284,285,286,287,300,309,333,334,345,346,352,353,356,357,359,366,371,372,373,374,377,381,382,385,388,391,393,394,397,400,401,404,407,417,419,421,431,435,436,440,441,442,443,444,446,447,448,450,452,453,454,465,471,473,483,491,492,494,496,503,507,517,521,522,524,525,528,529,531,536,539,540,541,546,547,549,550,553,554,556,557,565,571,574,575,577,578,579,580,581,583,585,586,593,596,598,600,601,604,608,609,614,618,619,620,624,625,629,634,635,638,639,641,642,644,646,647,656,657,658,661,665,666,668,669,672,673,674,678,679,681,684,685,692,694,695,696,703,709,710 +0400_00248 10,11,15,19,20,284,285,286,287,300,309,333,334,336,339,341,345,346,352,353,366,375,381,394,407,421,441,444,453,529,536,537,567,580,583,593,618,638,644,681,685,709,711 +0400_00249 10,11,12,15,19,20,21,179,181,182,256,257,284,285,286,287,309,333,334,341,342,345,346,347,352,353,356,357,358,359,366,367,371,373,374,375,377,381,382,383,385,388,391,397,404,407,417,419,421,431,432,436,438,441,442,443,444,446,447,448,450,453,454,462,465,471,473,483,491,492,494,496,498,499,507,521,522,524,525,531,536,539,540,541,542,544,546,549,550,553,554,556,557,565,567,571,572,574,575,576,578,579,580,582,583,585,586,588,591,593,596,598,600,601,604,607,608,609,614,618,619,620,624,626,629,634,635,638,639,640,641,642,643,652,656,657,658,660,661,665,666,668,669,672,678,679,680,681,682,683,684,685,686,687,690,692,703,704,709,710,711,713 +0400_00250 10,11,12,15,16,19,20,144,146,147,179,180,256,257,258,284,285,286,287,300,309,333,334,339,341,342,345,346,352,353,356,357,358,359,366,371,372,373,374,377,378,381,382,383,385,386,387,388,391,393,394,397,400,401,404,407,417,419,421,431,432,435,436,438,441,442,443,444,446,447,448,450,453,454,465,471,473,483,491,492,496,499,503,507,517,521,522,524,525,528,529,531,536,537,539,540,541,542,543,546,547,549,550,553,556,557,565,567,571,574,575,577,578,579,580,583,585,586,591,593,596,600,601,604,607,608,609,614,618,619,620,629,634,635,638,641,642,644,652,656,657,658,661,665,666,668,669,678,679,680,681,683,684,685,689,690,692,693,696,697,698,699,700,703,705,709,710,711,713,722,736,759,785,799,822 +0400_00251 10,11,19,20,179,182,284,285,287,309,333,334,338,342,345,347,353,367,375,381,406,407,421,441,444,453,536,580,582,583,615,618,638,640,643,681,685,694,709,711 +0400_00252 10,11,15,179,180,256,284,285,286,300,333,334,345,346,352,356,357,366,371,372,385,394,417,431,435,442,447,465,471,491,517,521,525,529,550,553,557,565,571,579,583,585,593,596,600,604,608,609,619,634,635,641,661,665,669,678,679,680,684,689,709,710,711 +0400_00253 10,11,12,15,16,17,19,20,21,31,144,146,147,151,154,179,181,182,186,189,256,257,258,259,284,285,286,287,300,309,315,333,340,341,342,345,346,347,352,353,356,358,359,360,366,367,374,376,377,378,379,380,382,385,387,388,389,390,391,392,393,394,397,398,400,401,404,406,407,408,412,417,419,421,426,432,438,439,440,442,443,444,448,450,451,452,454,457,465,473,483,485,486,488,489,492,494,495,496,500,505,507,520,522,524,528,531,536,537,539,541,546,548,550,554,556,561,567,568,570,572,573,581,583,586,593,594,597,602,603,612,613,614,615,618,622,625,629,637,638,639,640,648,655,657,658,660,663,664,674,675,681,682,683,684,691,692,703 +0400_00254 10,11,19,20,179,182,284,285,287,309,333,334,338,342,345,347,353,367,375,381,406,407,421,441,444,453,536,580,582,583,615,618,638,640,643,681,685,694,709,711 +0400_00255 10,11,12,15,19,20,179,180,256,284,285,286,287,300,309,333,334,342,345,346,352,353,356,357,366,367,371,372,375,382,383,385,394,406,407,417,431,435,442,447,471,477,491,499,517,521,525,529,542,543,545,549,553,557,565,566,568,571,574,575,579,583,585,590,591,593,595,596,600,604,605,607,608,609,618,619,620,627,631,632,635,638,641,642,644,652,656,661,663,664,665,667,668,669,678,679,680,681,684,689,690,692,697,699,700,709,710,711,715,736,762,778,799,825 +0400_00256 10,11,12,15,16,19,179,180,256,284,285,286,287,300,333,334,341,345,346,352,353,356,357,366,371,372,375,377,378,385,391,392,393,394,417,421,431,435,438,440,442,444,447,450,452,465,471,491,494,503,517,521,525,529,536,541,546,547,550,553,554,557,565,570,571,579,580,583,585,593,596,598,600,601,604,608,609,612,614,619,624,629,634,635,641,644,646,647,657,661,665,666,669,672,673,678,679,680,684,685,689,693,696,705,708,709,710,711,717,780 +0400_00257 10,11,12,15,19,179,180,256,284,285,286,287,300,309,333,334,340,342,345,346,347,352,353,356,357,366,367,371,372,385,394,407,417,431,435,442,447,471,491,517,521,525,529,549,553,557,565,567,571,572,574,575,579,583,585,593,596,600,604,608,609,618,619,620,635,638,641,642,644,656,661,665,668,669,678,679,680,681,684,689,690,697,699,709,710,711 +0400_00258 10,11,12,15,16,19,20,144,146,147,151,154,256,257,284,285,286,287,333,334,336,341,345,346,347,352,353,356,358,359,366,367,371,373,374,375,376,377,380,381,388,390,391,392,397,398,404,406,417,419,421,432,436,438,441,442,443,444,446,447,448,450,451,453,454,473,483,485,486,488,491,492,496,500,503,505,507,520,522,524,536,539,540,541,546,547,548,557,561,570,571,573,580,583,586,593,596,597,600,609,612,614,615,637,638,641,655,658,666,675,680,681,683,684,685,687,689,690,692,693,696,703,704,708,709,710,711,713 +0400_00259 10,11,12,15,16,17,19,20,21,144,146,147,151,154,179,181,182,256,257,258,259,284,285,286,287,300,309,333,340,341,342,345,346,347,352,353,356,358,359,360,366,367,374,376,377,378,379,380,382,385,387,388,389,390,391,392,393,394,397,398,400,401,404,406,407,417,419,421,432,438,439,440,442,443,444,448,450,451,452,454,465,473,483,485,486,488,489,492,494,495,496,500,505,507,520,522,524,528,531,536,537,539,541,546,548,550,554,556,561,567,568,570,572,573,581,583,586,593,594,597,602,603,612,613,614,615,618,622,625,629,637,638,639,640,646,648,651,655,657,658,660,663,664,674,675,681,682,683,684,691,692,703 +0400_00260 10,11,15,16,17,19,20,144,146,147,179,181,182,256,257,258,259,284,285,286,287,300,333,341,352,353,356,358,359,360,366,375,376,377,378,379,380,382,385,387,388,389,390,391,392,393,394,397,398,400,401,404,417,419,421,432,438,439,440,442,443,444,450,451,452,454,465,473,483,485,486,488,489,494,495,496,500,505,507,520,522,524,528,531,536,537,539,541,546,548,550,554,556,561,570,573,581,586,594,597,602,603,612,614,622,625,629,637,646,647,648,651,655,658,674,675 +0400_00261 10,11,15,19,20,21,34,179,184,185,284,285,286,287,300,306,333,342,345,352,353,375,394,417,421,435,440,442,444,447,452,459,460,465,499,525,554,600,644,672 +0400_00262 10,11,15,16,17,19,20,144,146,147,179,181,182,256,257,258,259,284,285,286,287,300,333,341,352,353,356,358,359,360,366,374,375,376,377,378,379,380,382,385,387,388,389,390,391,392,393,394,397,398,400,401,404,417,419,421,432,438,439,440,442,443,444,448,450,451,452,454,465,473,483,485,486,488,489,492,494,495,496,500,505,507,520,522,524,528,529,531,536,537,539,541,546,548,550,554,556,561,570,573,581,586,594,597,602,603,612,614,622,625,629,637,646,647,648,651,655,658,674,675 +0400_00263 10,11,19,20,179,180,256,284,285,287,309,333,334,342,345,353,356,357,371,372,381,382,383,385,407,417,421,431,435,441,442,444,447,453,471,491,494,499,517,521,525,536,542,543,549,553,554,557,565,571,574,575,576,579,580,582,583,585,591,596,598,600,604,607,609,618,619,620,624,626,635,638,640,641,642,643,652,656,661,665,668,669,672,673,678,679,680,681,685,689,690,693,699,705,709,710,711,757,820 +0400_00264 10,11,12,15,16,19,20,179,180,256,284,285,286,287,300,309,333,334,339,341,342,345,346,352,353,356,357,366,371,372,377,378,381,385,394,407,417,421,431,433,435,438,441,442,444,447,450,453,465,471,491,494,503,517,521,525,529,536,537,546,547,550,553,554,557,565,567,571,579,580,581,583,585,593,596,598,600,601,604,608,609,618,619,624,625,634,635,638,641,644,661,665,666,669,672,673,674,678,679,680,681,684,685,687,688,689,690,693,697,699,700,705,709,710,711,759,822 +0400_00265 10,11,12,19,20,21,179,180,256,284,285,287,309,333,334,342,345,353,356,357,371,372,381,382,383,385,407,417,421,431,435,441,442,444,447,453,471,491,499,517,521,525,536,542,543,549,553,557,565,571,574,575,579,580,583,585,591,596,598,600,604,607,609,618,619,620,635,638,641,642,652,656,661,665,668,669,678,679,680,681,682,685,687,689,690,691,693,694,697,699,700,702,705,706,709,710,711,720,736,757,783,799,820 +0400_00266 10,11,12,15,16,19,20,21,34,144,146,147,179,180,256,284,285,286,287,294,300,306,333,334,339,341,342,345,346,352,353,354,356,357,366,367,371,372,375,382,383,384,385,391,392,393,394,406,415,417,421,431,435,440,442,444,447,452,458,460,465,466,471,477,484,491,494,499,517,521,525,529,532,533,536,541,542,543,549,550,553,554,557,565,566,570,571,574,575,579,580,582,583,585,590,593,595,596,598,600,604,605,607,608,609,612,614,619,620,624,626,627,629,634,635,638,639,641,642,643,644,646,647,652,656,657,661,665,667,669,672,673,678,679,680,681,684,685,689,690,693,699,705,709,710,711,721,737,757,784,800,820 +0400_00267 10,11,12,15,16,17,19,20,144,146,147,151,154,179,181,182,256,257,258,259,284,285,286,287,300,309,333,340,341,342,345,346,347,352,353,356,358,359,360,366,367,374,375,376,377,378,379,380,385,387,388,389,390,391,392,394,397,398,404,406,407,417,419,432,438,439,442,443,448,450,451,454,465,473,483,485,486,488,492,496,500,505,507,520,522,524,531,539,541,546,548,550,556,561,567,568,570,572,573,583,586,593,594,597,602,612,613,614,615,618,622,629,637,638,639,640,655,657,658,660,663,664,675,681,683,684 +0400_00268 10,11,15,16,17,19,20,144,146,147,179,181,182,256,257,258,259,284,285,286,287,300,333,341,352,353,356,358,359,360,366,374,375,376,377,378,379,380,382,385,387,388,389,390,391,392,393,394,397,398,400,401,404,417,419,421,432,438,439,440,442,443,444,448,450,451,452,454,465,473,483,485,486,488,489,492,494,495,496,500,505,507,520,522,524,528,529,531,536,537,539,541,546,548,550,554,556,561,570,573,581,586,594,597,602,603,612,614,622,625,629,637,646,647,648,651,655,658,674,675 +0400_00269 10,11,12,15,16,19,20,21,144,147,179,181,182,256,257,284,285,286,287,300,309,333,334,340,342,345,346,347,352,353,356,357,359,366,367,371,373,374,375,376,377,380,382,385,388,390,391,392,393,394,397,398,400,401,404,406,407,417,419,421,431,436,440,442,443,444,446,447,448,450,451,452,454,465,473,483,485,488,489,492,494,496,505,507,520,522,524,528,531,536,539,541,546,550,554,556,561,568,572,573,577,581,583,586,593,594,597,600,602,613,614,615,618,622,625,629,637,638,639,640,646,647,648,651,655,657,658,663,664,673,674,675,681,683,684,691,692,703 +0400_00270 10,11,12,15,16,17,19,20,34,144,147,256,257,284,285,286,287,294,300,302,333,342,345,346,350,352,353,354,356,366,369,371,372,375,376,382,385,391,392,393,394,396,402,406,410,413,417,421,424,433,435,442,444,446,447,450,455,456,465,471,477,491,494,499,503,508,517,521,525,529,536,537,541,542,543,549,550,553,554,557,561,565,566,567,571,574,575,579,580,583,585,587,590,593,595,596,598,600,603,604,605,607,608,609,614,615,616,620,621,624,627,629,633,634,635,637,638,641,642,644,652,655,656,659,660,661,665,667,669,672,673,678,679,680,681,684,685,692,696,703 +0400_00271 10,11,12,15,16,17,19,20,21,144,146,147,151,154,179,181,182,256,257,258,259,284,285,286,287,300,309,333,340,341,342,345,346,347,352,353,356,358,359,360,366,367,374,375,376,377,378,379,380,385,387,388,389,390,391,392,394,397,398,404,406,407,417,419,432,438,439,442,443,448,450,451,454,465,473,483,485,486,488,489,492,496,500,505,507,520,522,524,531,539,541,546,548,550,556,561,567,568,570,572,573,583,586,593,594,597,602,612,613,614,615,618,622,629,637,638,639,640,655,657,658,660,663,664,675,681,682,683,684,691,692,703 +0400_00272 10,11,12,15,19,20,179,180,256,284,285,286,287,300,309,333,334,337,340,341,342,345,346,347,352,353,356,357,366,367,371,372,375,382,383,385,391,393,394,407,417,431,435,442,447,471,491,499,517,521,525,529,541,542,543,549,553,557,565,567,571,572,574,575,576,579,583,585,591,593,596,600,604,607,608,609,614,618,619,620,635,638,640,641,642,644,652,656,657,660,661,665,668,669,678,679,680,681,684,689,690,691,697,698,699,702,709,710,711,715,735,757,778,798,820 +0400_00273 10,11,12,15,19,20,179,180,256,284,285,286,287,300,309,333,334,345,346,352,353,356,357,366,371,372,381,385,391,393,394,407,417,421,431,435,440,441,442,444,447,452,453,471,491,517,521,525,529,536,537,541,553,557,565,567,571,579,580,583,585,593,596,600,603,604,609,614,619,635,641,644,646,647,657,660,661,665,669,678,679,680,684,685,689,693,697,705,709,710,711 +0400_00274 10,11,12,15,16,19,20,179,180,256,284,285,286,287,300,309,333,334,339,340,341,342,345,346,347,352,353,356,357,366,367,371,372,375,382,383,385,391,393,394,406,407,417,421,431,435,440,442,444,447,452,471,477,491,499,517,521,525,529,536,541,542,543,549,553,557,565,566,567,568,571,572,574,575,579,580,583,585,590,593,595,596,598,600,604,605,607,608,609,614,615,619,620,621,627,633,635,638,639,641,642,644,652,656,657,660,661,663,664,665,667,669,678,679,680,681,684,685,689,690,693,697,705,709,710,711,715,778 +0400_00275 10,11,15,19,20,284,285,286,287,300,309,333,345,346,352,353,366,375,381,391,393,394,407,421,440,441,444,452,453,529,536,537,541,567,580,593,603,614,644,646,647,657,660 +0400_00276 10,11,19,20,21,144,147,256,257,284,285,287,309,333,342,345,347,353,356,367,371,372,381,382,385,406,407,410,417,421,433,435,441,442,444,447,453,463,471,477,491,494,499,517,521,525,536,538,542,543,549,553,554,557,565,566,568,571,572,574,575,579,580,583,585,590,595,596,598,600,604,605,606,607,609,615,618,620,621,624,627,633,635,638,641,642,652,656,661,663,664,665,667,668,669,672,673,678,679,680,681,685,690,691,693,694,695,702,706,707 +0400_00277 10,11,15,16,19,20,179,181,182,256,257,284,285,286,287,333,345,346,352,353,356,359,366,371,372,373,374,375,376,377,380,382,385,388,390,391,392,397,398,404,417,419,421,435,436,440,442,443,444,446,447,448,450,451,452,454,465,473,483,485,488,492,494,496,503,505,507,517,520,522,524,531,536,539,540,541,546,547,550,554,556,561,573,577,581,586,594,597,602,614,622,625,629,637,646,647,648,651,655,658,673,674,675 +0400_00278 10,11,15,19,20,179,180,256,284,285,286,287,300,309,333,334,341,345,352,353,356,357,371,372,377,378,381,385,394,407,417,421,431,435,438,441,442,444,447,450,453,465,471,491,494,503,517,521,525,536,546,547,549,550,553,554,557,565,571,574,575,579,580,583,585,593,596,598,600,601,604,608,609,618,619,620,624,634,635,638,641,642,644,656,661,665,666,668,669,672,673,678,679,680,681,684,685,689,690,692,693,696,699,704,705,708,709,710,711,717,780 +0400_00279 10,11,12,15,16,19,20,21,179,180,256,284,285,286,287,300,302,309,333,334,339,341,342,345,346,352,353,356,357,366,371,372,377,378,381,382,383,385,394,396,402,407,417,421,424,431,435,438,441,442,444,447,450,453,455,456,465,471,491,499,503,515,517,521,525,529,536,537,542,543,544,546,547,549,550,553,557,559,565,567,571,574,575,579,580,583,585,588,591,593,596,600,601,604,607,608,609,618,619,620,634,635,638,641,642,644,650,652,656,661,665,666,668,669,678,679,680,681,684,685,689,690,693,697,699,705,709,710,711,715,738,764,778,801,827 +0400_00280 10,11,12,15,16,19,144,146,147,179,180,256,257,258,284,285,286,287,300,333,334,339,341,345,346,352,353,356,357,358,359,366,371,372,373,374,377,378,385,386,387,388,391,393,394,397,400,401,404,417,419,421,431,432,435,436,438,440,442,443,444,446,447,448,450,452,454,465,471,473,483,491,492,496,503,507,517,521,522,524,525,528,529,531,536,537,539,540,541,546,547,550,553,556,557,565,570,571,577,578,579,580,583,585,586,593,596,600,601,604,608,609,614,619,629,634,635,641,644,657,658,661,665,666,669,678,679,680,684,685,689,693,696,697,698,705,709,710,711,713,759,822 +0400_00281 10,11,15,16,17,19,20,144,146,147,179,181,182,256,257,258,259,284,285,286,287,300,333,341,352,353,356,358,359,360,366,375,376,377,378,379,380,382,385,387,388,389,390,391,392,393,394,397,398,400,401,404,417,419,421,432,438,439,440,442,443,444,450,451,452,454,465,473,483,485,486,488,489,494,495,496,500,505,507,520,522,524,528,531,536,537,539,541,546,548,550,554,556,561,570,573,581,586,594,597,602,603,612,614,622,625,629,637,646,647,648,651,655,658,674,675 +0400_00282 10,11,15,16,17,19,20,144,146,147,179,181,182,256,257,258,259,284,285,286,287,300,333,341,352,353,356,358,359,360,366,374,375,376,377,378,379,380,382,385,387,388,389,390,391,392,393,394,397,398,400,401,404,417,419,421,432,438,439,440,442,443,444,448,450,451,452,454,465,473,483,485,486,488,489,492,494,495,496,500,505,507,520,522,524,528,531,536,537,539,541,546,548,550,554,556,561,570,573,581,586,594,597,602,603,612,614,622,625,629,637,646,647,648,651,655,658,674,675 +0400_00283 10,11,12,15,16,19,20,21,179,180,256,284,285,286,287,300,302,309,333,334,339,341,345,346,352,353,356,357,366,371,372,377,378,381,385,394,396,402,407,417,421,424,431,435,438,441,442,444,447,450,453,455,456,465,471,491,503,515,517,521,525,529,536,537,546,547,550,553,557,559,565,567,571,579,580,583,585,593,596,600,601,604,608,609,618,619,634,635,638,641,644,661,665,666,669,678,679,680,681,684,685,689,690,693,697,699,705,709,710,711,717,780 +0400_00284 10,11,12,15,19,20,179,180,256,284,285,286,287,300,309,333,341,342,345,352,353,356,371,372,375,377,378,382,383,385,391,393,394,407,417,421,435,438,440,442,444,447,450,452,465,471,491,496,499,503,517,521,525,542,543,546,547,549,550,553,557,565,571,574,575,579,583,585,586,591,593,596,600,601,604,607,608,609,614,618,619,620,629,634,635,638,641,642,644,646,652,656,657,658,661,665,666,668,669,678,679,680,681,683,684,690,722,785 +0400_00285 10,11,12,15,19,20,21,284,285,286,287,300,309,333,334,335,340,342,345,346,347,352,353,366,367,375,381,391,393,394,407,421,440,441,444,452,453,463,529,536,538,541,567,572,580,581,593,614,618,638,639,640,644,646,647,657,660,683,687,709,712 +0400_00286 10,11,12,15,19,20,21,284,285,286,287,300,309,333,334,335,340,342,345,346,347,352,353,366,367,375,381,391,393,394,407,421,440,441,444,452,453,463,529,536,538,541,567,572,580,581,593,614,618,638,639,640,644,646,647,657,660,683,687,709,712 +0400_00287 10,11,15,19,20,179,180,256,284,285,286,287,300,309,333,334,341,342,345,352,353,356,357,371,372,377,378,381,382,383,385,394,407,417,421,431,435,438,441,442,444,447,450,453,465,471,491,494,499,517,521,525,536,542,543,544,546,549,550,553,554,557,565,567,571,574,575,579,580,581,583,585,588,591,593,596,598,600,601,604,607,608,609,618,619,620,624,625,634,635,638,639,641,642,652,656,661,665,666,668,669,672,673,674,678,679,680,681,682,684,685,687,689,690,693,699,700,705,709,710,711,736,759,764,799,822,827 +0400_00288 10,11,19,20,21,284,285,287,309,333,334,336,345,353,375,381,407,421,441,444,453,536,580,618,638,682,687,688,709 +0400_00289 10,11,19,20,21,179,180,256,284,285,287,309,333,334,342,345,353,356,357,371,372,381,382,383,385,407,417,421,431,435,441,442,444,447,453,471,491,494,499,517,521,525,536,542,543,545,549,553,554,557,565,568,571,574,575,576,579,580,582,583,585,591,596,598,604,607,609,618,619,620,624,626,632,635,638,640,641,642,643,652,654,656,661,664,665,668,669,672,673,678,679,680,681,682,685,687,689,690,691,693,694,699,700,702,705,706,709,710,711,715,736,741,757,762,778,799,804,820,825 +0400_00290 10,11,12,15,19,20,284,285,286,287,300,309,333,345,346,352,353,366,381,394,407,421,441,444,453,529,536,580,583,593,618,638,644,680,681,684,685,689,690,693,697,699,705 +0400_00291 10,11,12,15,179,180,256,284,285,286,300,333,334,345,346,352,356,357,366,371,372,375,385,391,393,394,417,431,435,442,447,471,491,517,521,525,529,541,553,557,565,571,579,583,585,593,596,600,604,608,609,614,619,635,641,644,661,665,669,678,679,680,684,689,697,709,710,711 +0400_00292 10,11,12,15,179,180,256,284,285,286,333,334,345,346,352,356,357,366,371,372,375,385,391,392,417,431,435,442,447,471,491,517,521,525,541,553,557,565,571,579,583,585,593,596,600,604,608,609,614,619,635,641,661,665,669,678,679,680,684,689,697,709,710,711 +0400_00293 10,11,15,19,20,34,144,149,150,179,180,256,284,285,286,287,294,300,306,333,334,345,352,353,354,356,357,371,372,384,385,394,415,417,421,431,435,440,442,444,447,452,458,460,465,466,471,484,491,494,517,521,525,532,533,536,550,553,554,557,565,571,579,580,583,585,593,596,598,600,604,608,609,619,624,634,635,641,661,665,669,672,673,678,679,680,684,685,689,693,705,709,710,711,758,821 +0400_00294 10,11,19,20,21,284,285,287,309,333,345,353,381,407,417,421,435,441,442,444,447,453,491,517,525,536,557,600,618,642,661,679 +0400_00295 10,11,15,19,20,179,180,256,284,285,286,287,300,309,333,334,341,342,345,352,353,356,357,371,372,377,378,381,382,383,385,394,407,417,421,431,435,438,441,442,444,447,450,453,465,471,491,494,499,503,517,521,525,536,542,543,546,547,549,550,553,554,557,565,571,574,575,576,579,580,582,583,585,591,593,596,598,600,601,604,607,608,609,618,619,620,624,626,634,635,638,639,640,641,642,643,644,652,653,656,661,665,666,668,669,672,673,678,679,680,681,684,685,689,690,692,693,696,699,704,705,708,709,710,711,717,743,757,780,806,820 +0400_00296 10,11,19,20,179,182,256,257,284,285,287,309,333,342,345,347,353,356,367,371,372,375,382,383,385,406,407,410,417,421,433,435,437,442,444,447,449,463,471,477,491,494,499,517,521,525,536,538,542,543,545,549,553,554,557,565,566,568,571,574,575,579,580,582,583,585,589,590,591,595,596,598,604,605,607,609,615,618,619,620,621,624,626,627,631,632,633,635,638,641,642,643,652,656,661,663,664,665,667,668,669,672,673,678,679,680,681,682,685,687,690,693 +0400_00297 10,11,12,19,20,21,22,179,180,182,186,189,193,256,257,258,284,285,287,309,333,334,340,342,345,347,348,353,356,357,367,368,371,372,381,382,383,385,386,406,407,410,417,421,431,433,435,441,442,444,447,453,471,477,491,494,499,517,521,525,536,542,543,545,549,553,554,557,564,565,566,568,571,572,574,575,576,579,580,582,583,585,590,591,595,596,598,600,604,605,607,609,611,615,618,619,620,621,623,624,626,627,631,632,633,635,638,640,641,642,643,652,654,656,661,662,663,664,665,667,668,669,672,673,678,679,680,681,682,685,687,689,690,691,693,694,695,697,699,700,701,702,705,706,707,709,710,711,715,720,736,741,757,762,778,783,799,804,820,825 +0400_00298 10,11,15,19,20,34,284,285,286,287,294,300,309,333,339,341,345,346,350,352,353,354,366,367,369,375,381,391,393,394,407,413,421,441,444,449,452,453,508,529,536,537,541,567,580,587,603,614,618,638,644,646,647,660 +0400_00299 10,11,15,16,17,19,20,144,146,147,179,181,182,256,257,258,259,284,285,286,287,300,333,341,352,353,356,358,359,360,366,375,376,377,378,379,380,382,385,387,388,389,390,391,392,393,394,397,398,400,401,404,417,419,421,432,438,439,440,442,443,444,450,451,452,454,465,473,483,485,486,488,489,494,495,496,500,505,507,520,522,524,528,531,536,537,539,541,546,548,550,554,556,561,570,573,581,586,594,597,602,603,612,614,622,625,629,637,646,647,648,651,655,658,674,675 +0400_00300 10,11,12,15,19,20,21,179,180,256,284,285,286,287,300,309,333,334,345,346,347,352,353,356,357,366,367,371,372,381,385,391,393,394,407,417,421,431,435,440,441,442,444,447,452,453,463,465,471,491,494,517,521,525,529,536,537,538,541,550,553,554,557,560,565,567,568,571,572,579,580,583,585,593,596,598,600,603,604,608,609,614,619,624,629,634,635,641,646,647,657,660,661,664,665,669,672,673,678,679,680,684,685,689,693,705,709,710,711 +0400_00301 10,11,15,16,17,19,20,144,146,147,179,181,182,256,257,258,259,284,285,286,287,300,333,341,352,353,356,358,359,360,366,374,375,376,377,378,379,380,382,385,387,388,389,390,391,392,393,394,397,398,400,401,404,417,419,421,432,438,439,440,442,443,444,448,450,451,452,454,465,473,483,485,486,488,489,492,494,495,496,500,505,507,520,522,524,528,531,536,537,539,541,546,548,550,554,556,561,570,573,581,586,594,597,602,603,612,614,622,625,629,637,646,647,648,651,655,658,674,675 +0400_00302 10,11,12,15,16,19,20,144,146,147,179,180,256,257,258,284,285,286,287,300,309,333,334,339,341,345,346,352,353,356,357,358,359,366,371,372,373,374,377,378,381,385,386,387,388,391,393,394,397,400,401,404,407,417,419,421,431,432,435,436,438,441,442,443,444,446,447,448,450,453,454,465,471,473,483,491,492,496,503,507,517,521,522,524,525,528,529,531,536,537,539,540,541,546,547,550,553,556,557,565,567,571,577,578,579,580,583,585,586,593,596,600,601,604,608,609,614,618,619,629,634,635,638,641,644,657,658,661,665,666,669,678,679,680,681,684,685,689,690,692,693,696,697,698,699,700,703,705,709,710,711,713,759,822 +0400_00303 10,11,12,15,16,19,20,144,146,147,179,180,256,257,258,284,285,286,287,300,309,333,334,339,341,345,346,352,353,356,357,358,359,366,371,372,373,374,377,378,381,385,386,387,388,391,393,394,397,400,401,404,407,417,419,421,431,432,435,436,438,441,442,443,444,446,447,448,450,453,454,465,471,473,483,491,492,496,503,507,517,521,522,524,525,528,529,531,536,537,539,540,541,546,547,550,553,556,557,565,567,571,577,578,579,580,583,585,586,593,596,600,601,604,608,609,614,618,619,629,634,635,638,641,644,657,658,661,665,666,669,678,679,680,681,684,685,689,690,692,693,696,697,698,699,700,703,705,709,710,711,713,759,822 +0400_00304 10,11,12,19,20,21,179,180,182,186,256,284,285,287,309,333,334,340,342,345,347,348,353,356,357,367,368,371,372,381,382,383,385,406,407,417,431,435,442,447,471,477,491,499,517,521,525,542,543,549,553,557,564,565,566,568,571,572,574,575,576,579,583,585,590,595,596,600,604,605,607,609,611,615,618,619,620,621,627,633,635,638,640,641,642,652,656,661,662,663,664,665,667,668,669,678,679,680,681,682,689,690,691,699,701,702,709,710,711,757,820 +0400_00305 10,11,12,15,16,144,146,147,179,180,256,257,258,284,285,286,300,333,334,341,345,346,352,356,357,358,359,366,371,372,373,374,377,378,385,386,387,388,391,393,394,397,400,401,404,417,419,431,432,435,436,438,442,443,446,447,448,450,454,465,471,473,483,491,492,496,503,507,517,521,522,524,525,528,529,531,539,540,541,546,547,550,553,556,557,565,571,577,578,579,583,585,586,593,596,600,601,604,608,609,614,619,629,634,635,641,644,657,658,661,665,666,669,678,679,680,684,689,697,698,709,710,711,713,759,822 +0400_00306 10,11,19,20,179,180,256,284,285,287,309,333,342,345,353,356,371,372,382,383,385,407,417,435,442,447,471,491,499,517,521,525,542,543,549,553,557,565,571,574,575,579,583,585,591,596,600,604,607,609,618,619,620,635,638,641,642,652,656,661,665,668,669,678,679,680,681,682,690,720,783 +0400_00307 10,11,19,20,21,284,285,287,309,333,345,353,381,407,421,441,444,453,536,580,583,618,638,680,681,685,690,693 +0400_00308 10,11,12,19,20,21,179,180,185,186,187,193,256,258,284,285,287,309,333,334,340,342,345,347,353,356,357,367,371,372,382,383,385,406,407,417,431,435,442,447,471,477,491,499,517,521,525,542,543,545,549,553,557,565,566,568,571,572,574,575,576,579,583,585,590,591,595,596,600,604,605,607,609,615,618,619,620,621,627,632,633,635,638,640,641,642,652,654,656,661,663,664,665,667,668,669,678,679,680,681,682,689,690,691,697,698,699,700,701,702,709,710,711,715,736,741,757,762,778,799,804,820,825 +0400_00309 10,11,12,15,16,17,19,20,34,144,146,147,151,154,179,181,182,256,257,258,259,284,285,286,287,294,300,309,333,340,341,342,345,346,347,350,352,353,354,356,358,359,360,366,367,369,374,375,376,377,378,379,380,385,387,388,389,390,391,392,394,397,398,404,406,407,413,417,419,432,438,439,442,443,448,450,451,454,465,473,483,485,486,488,492,496,500,505,507,508,520,522,524,531,539,541,546,548,550,556,561,567,568,570,572,573,583,586,587,593,594,597,602,612,613,614,615,618,622,629,637,638,639,640,655,657,658,660,663,664,675,681,683,684 +0400_00310 10,11,12,19,20,21,179,180,256,284,285,287,309,333,334,340,342,345,347,353,356,357,367,371,372,381,382,383,385,407,417,421,431,435,441,442,444,447,453,463,471,491,499,517,521,525,536,538,542,543,549,553,557,565,568,571,572,574,575,579,580,583,585,591,596,600,604,607,609,618,619,620,635,638,641,642,652,656,661,664,665,668,669,678,679,680,681,685,689,690,693,697,699,705,709,710,711,715,778 +0400_00311 10,11,12,19,20,179,180,256,284,285,287,309,333,334,345,353,356,357,371,372,381,385,407,417,421,431,435,441,442,444,447,453,471,491,517,521,525,536,553,557,565,571,579,580,583,585,596,598,600,604,609,618,619,635,638,641,642,656,661,665,669,678,679,680,681,685,689,690,693,697,699,705,709,710,711 +0400_00312 10,11,12,15,16,144,146,147,179,180,256,257,258,284,285,286,300,333,334,341,345,346,352,356,357,358,359,366,371,372,373,374,375,377,378,385,386,387,388,391,393,394,397,400,401,404,417,419,431,432,435,436,438,442,443,446,447,448,450,454,465,471,473,483,491,492,496,503,507,517,521,522,524,525,528,529,531,539,540,541,546,547,550,553,556,557,565,571,577,578,579,583,585,586,593,596,600,601,604,608,609,614,619,629,634,635,641,644,657,658,661,665,666,669,678,679,680,684,689,697,698,709,710,711,713,759,822 +0400_00313 10,11,19,20,284,285,287,309,333,334,338,342,345,353,375,381,407,421,441,444,453,463,536,538,568,580,618,638,664,709 +0400_00314 10,11,12,15,19,20,21,179,180,256,284,285,286,287,300,309,333,334,339,341,342,345,346,352,353,356,357,366,371,372,375,381,382,383,385,391,393,394,407,417,421,431,435,440,441,442,444,447,452,453,471,491,499,517,521,525,529,536,537,541,542,543,549,553,557,565,567,571,574,575,579,580,583,585,591,593,596,600,603,604,607,608,609,614,618,619,620,635,638,641,642,644,646,647,652,656,657,660,661,665,668,669,678,679,680,681,684,685,689,690,693,697,699,705,709,710,711,715,778 +0400_00315 10,11,12,15,19,144,146,147,179,180,256,257,258,284,285,286,287,300,309,333,334,341,342,345,346,352,353,356,357,358,359,366,371,372,373,374,377,378,382,383,385,386,387,388,391,393,394,397,400,401,404,407,417,419,431,432,435,436,438,442,443,446,447,448,450,454,465,471,473,483,491,492,496,499,503,507,517,521,522,524,525,528,529,531,539,540,541,542,543,546,547,549,550,553,556,557,565,571,574,575,577,578,579,583,585,586,591,593,596,600,601,604,607,608,609,614,618,619,620,629,634,635,638,641,642,644,652,656,657,658,661,665,666,668,669,678,679,680,681,683,684,689,690,692,697,699,700,703,709,710,711,722,736,759,785,799,822 +0400_00316 10,11,15,16,17,19,20,144,146,147,179,181,182,256,257,258,259,284,285,286,287,300,333,341,352,353,356,358,359,360,366,374,375,376,377,378,379,380,382,385,387,388,389,390,391,392,393,394,397,398,400,401,404,417,419,421,432,438,439,440,442,443,444,448,450,451,452,454,465,473,483,485,486,488,489,492,494,495,496,500,505,507,520,522,524,528,529,531,536,537,539,541,546,548,550,554,556,561,570,573,581,586,594,597,602,603,612,614,622,625,629,637,646,647,648,651,655,658,674,675 +0400_00317 10,11,15,19,20,284,285,286,287,300,309,333,334,345,346,352,353,366,375,381,391,393,394,407,417,421,431,435,440,441,442,444,447,452,453,465,525,529,536,537,541,554,567,600,603,614,646,647,657,660,672,673 +0400_00318 10,11,19,20,179,180,256,284,285,287,309,333,334,342,345,347,353,356,357,367,371,372,382,383,385,407,417,421,431,435,437,442,444,447,449,471,491,494,499,517,521,525,536,542,543,545,549,553,554,557,565,568,571,574,575,579,580,583,585,591,596,598,600,604,607,609,618,619,620,624,632,635,638,641,642,652,656,661,664,665,668,669,672,673,678,679,680,681,685,687,689,690,693,694,700,705,706,709,710,711,715,736,762,778,799,825 +0400_00319 10,11,12,15,19,20,144,146,147,179,180,256,257,258,284,285,286,287,300,309,333,334,341,342,345,346,352,353,356,357,358,359,366,371,372,373,374,377,378,381,382,383,385,386,387,388,391,393,394,397,400,401,404,407,417,419,421,431,432,435,436,438,441,442,443,444,446,447,448,450,453,454,465,471,473,483,491,492,496,499,503,507,517,521,522,524,525,528,529,531,536,539,540,541,542,543,546,547,549,550,553,556,557,565,571,574,575,577,578,579,580,583,585,586,591,593,596,598,600,601,604,607,608,609,614,618,619,620,629,634,635,638,641,642,644,652,656,657,658,661,665,666,668,669,678,679,680,681,683,684,685,686,689,690,692,693,696,697,698,699,700,703,704,705,708,709,710,711,713,722,736,759,785,799,822 +0400_00320 10,11,12,15,16,19,20,21,179,180,256,284,285,286,287,300,309,333,334,339,341,345,346,352,353,356,357,366,371,372,381,385,391,393,394,407,417,421,431,435,440,441,442,444,447,452,453,471,491,517,521,525,529,536,537,541,553,557,565,567,570,571,579,580,581,583,585,593,596,600,603,604,608,609,612,614,618,619,635,638,639,641,644,646,647,657,660,661,665,669,678,679,680,681,683,684,685,686,687,688,689,690,693,697,699,705,709,710,711 +0400_00321 10,11,12,15,19,144,146,147,179,183,256,257,284,285,286,287,300,333,334,341,342,345,346,352,353,356,357,358,359,366,371,372,373,374,377,385,388,391,393,394,397,400,401,404,417,419,421,431,432,433,435,436,438,442,443,444,446,447,448,450,454,465,471,473,483,491,492,494,496,503,507,517,521,522,524,525,528,529,531,536,539,540,541,546,547,550,553,554,556,557,565,571,577,578,579,580,581,583,585,586,593,596,598,601,604,608,609,614,624,625,629,634,635,641,644,657,658,661,665,666,669,672,673,674,678,679,680,684,685,686,689,693,696,697,705,708,709,710,711,822 +0400_00322 10,11,19,20,21,284,285,287,309,333,334,336,345,353,375,381,407,421,441,444,453,536,580,583,618,638,681,685,691,694,695,709,710 +0400_00323 10,11,15,19,20,284,285,286,287,300,309,333,334,336,345,346,352,353,366,375,381,391,393,394,407,421,440,441,444,452,453,529,536,537,541,567,580,593,603,614,644,646,647,657,660,709 +0400_00324 10,11,12,15,19,20,21,144,146,147,179,180,182,186,256,257,258,284,285,286,287,300,309,333,334,340,341,342,345,346,347,348,352,353,356,357,358,359,366,367,368,371,372,373,374,377,378,381,382,383,385,386,387,388,391,393,394,397,400,401,404,406,407,417,419,421,431,432,435,436,438,441,442,443,444,446,447,448,450,453,454,462,463,465,471,473,477,483,491,492,496,498,499,503,507,517,521,522,524,525,528,529,531,536,538,539,540,541,542,543,544,546,547,549,550,553,556,557,564,565,566,567,568,571,572,574,575,577,578,579,580,582,583,585,586,590,593,595,596,600,601,604,605,606,607,608,609,611,614,615,616,618,619,620,621,627,629,633,634,635,638,639,640,641,642,643,644,652,653,656,657,658,660,661,662,663,664,665,666,667,669,678,679,680,681,682,684,685,687,689,690,691,693,694,697,699,701,702,706,709,710,711,759,822 +0400_00325 10,11,15,19,20,34,284,285,286,287,294,300,309,333,339,341,345,346,350,352,353,354,366,369,375,381,391,393,394,407,413,421,440,441,444,452,453,508,529,536,537,541,567,580,587,603,614,618,638,644,646,647,657,660 +0400_00326 10,11,12,15,16,17,19,20,144,146,147,179,181,182,256,257,258,259,284,285,286,287,300,333,341,352,353,356,358,359,360,366,375,376,377,378,379,380,382,385,387,388,389,390,391,392,393,394,397,398,400,401,404,417,419,421,432,438,439,440,442,443,444,450,451,452,454,465,473,483,485,486,488,489,494,495,496,500,505,507,520,522,524,528,531,536,537,539,541,546,548,550,554,556,561,570,573,581,586,594,597,602,603,612,614,622,625,629,637,646,647,648,651,655,658,674,675 +0400_00327 10,11,19,20,34,179,180,256,284,285,294,309,333,334,345,354,356,357,371,372,375,384,385,409,415,417,431,435,442,447,458,459,460,466,471,482,491,517,521,525,532,533,553,557,565,571,579,583,585,596,600,604,609,619,635,641,661,665,669,678,679,680,689,709,710,711,716,779 +0400_00328 10,11,12,13,15,16,17,19,20,21,179,180,181,182,186,188,189,193,256,257,258,259,260,284,285,286,287,300,309,333,334,339,341,345,346,352,353,356,357,358,359,360,366,371,372,373,374,376,377,378,379,380,381,382,385,387,388,389,390,391,393,394,397,400,401,404,407,417,419,421,431,432,435,436,438,439,440,441,442,443,444,446,447,448,450,451,452,453,454,465,471,473,483,485,486,488,489,491,492,494,495,496,500,503,505,507,517,520,521,522,524,525,528,529,531,536,537,539,540,541,546,547,548,550,553,554,556,557,561,565,567,570,571,573,578,579,580,581,583,585,586,593,594,596,597,598,600,601,602,603,604,608,609,612,614,618,619,622,624,625,629,634,635,637,638,641,644,646,647,648,655,657,658,660,661,665,666,669,672,673,674,675,678,679,680,681,683,684,685,686,689,691,693,694,695,696,705,708,709,710,711,717,780 +0400_00329 10,11,12,15,16,19,20,144,146,147,179,180,256,257,258,284,285,286,287,300,309,333,334,341,342,345,346,352,353,356,357,358,359,366,371,372,373,374,375,377,378,382,383,385,386,387,388,391,393,394,397,400,401,404,407,417,419,421,431,432,435,436,438,440,442,443,444,446,447,448,450,452,454,465,471,473,483,491,492,496,499,503,507,517,521,522,524,525,528,529,531,539,540,541,542,543,546,547,549,550,553,556,557,565,571,574,575,577,578,579,583,585,586,591,593,596,600,601,604,607,608,609,614,618,619,620,629,634,635,638,641,642,644,646,647,652,656,657,658,661,665,666,668,669,678,679,680,681,683,684,689,690,692,697,698,699,700,703,709,710,711,713,722,736,759,785,799,822 +0400_00330 10,11,19,20,21,284,285,287,309,333,334,336,345,353,375,381,407,421,441,444,453,536,580,583,618,638,681,685,691,694,695,709,711 +0400_00331 10,11,12,13,19,20,21,22,179,180,186,187,256,284,285,287,309,333,334,338,340,342,345,347,353,356,357,367,371,372,381,382,383,385,406,407,417,421,431,435,441,442,444,447,453,463,471,491,499,517,521,525,536,538,542,543,545,549,553,554,557,565,568,571,572,574,575,579,580,583,585,591,595,596,600,604,607,609,615,618,619,620,632,635,638,640,641,642,652,656,661,663,664,665,667,668,669,672,673,678,679,680,681,682,685,687,689,690,691,693,694,699,700,701,702,705,706,709,710,711,715,736,762,778,783,799,804,825 +0400_00332 10,11,15,19,20,179,180,256,284,285,286,287,300,302,309,333,334,342,345,352,353,356,357,371,372,382,383,385,394,396,407,417,421,431,435,440,442,444,447,452,465,471,491,494,499,515,517,521,525,536,542,543,549,550,553,554,557,565,571,574,575,579,580,582,583,585,591,593,596,598,600,604,607,608,609,618,619,620,624,626,634,635,638,639,641,642,643,652,656,661,665,668,669,672,673,678,679,680,681,684,685,689,690,693,699,705,709,710,711,757,820 +0400_00333 10,11,12,15,19,20,21,179,180,181,182,186,256,257,258,284,285,286,287,300,309,333,334,341,342,345,352,353,356,357,358,359,371,372,377,378,381,382,383,385,386,387,388,391,393,394,397,400,401,404,407,417,419,421,431,432,433,435,438,441,442,443,444,447,450,453,454,462,465,471,473,483,491,494,495,496,498,499,503,507,517,521,524,525,528,531,536,537,539,540,542,543,544,546,547,549,550,553,554,556,557,565,567,571,574,575,577,578,579,580,581,583,585,586,588,591,593,596,598,600,601,603,604,607,608,609,614,618,619,620,624,625,629,634,635,638,641,642,644,652,656,657,658,660,661,665,666,668,669,672,673,674,678,679,680,681,684,685,687,688,689,690,693,697,699,700,705,709,710,711,736,759,764,799,822,827 +0400_00334 10,11,19,20,21,284,285,287,309,333,334,345,353,375,381,407,417,421,431,435,441,442,444,447,453,491,525,536,554,557,574,580,600,618,620,638,642,661,668,672,679 +0400_00335 10,11,15,19,20,284,285,286,287,300,309,333,334,336,345,346,352,353,366,375,381,391,393,394,407,421,440,441,444,452,453,529,536,537,541,567,580,593,603,614,644,646,647,657,660,709 +0400_00336 10,11,19,20,179,180,256,284,285,287,309,333,334,342,345,353,356,357,371,372,381,382,383,385,407,417,421,431,435,441,442,444,447,453,471,491,494,499,517,521,525,536,542,543,549,553,554,557,565,571,574,575,579,580,583,585,591,596,598,600,604,607,609,618,619,620,624,635,638,641,642,652,656,661,665,668,669,672,673,678,679,680,681,685,689,690,691,693,694,699,702,705,706,709,710,711,715,778 +0400_00337 10,11,12,13,15,16,19,179,180,181,182,186,256,257,258,284,285,286,287,333,334,338,341,342,345,346,347,352,353,356,357,358,359,366,367,371,372,373,374,375,377,385,388,391,392,397,404,406,417,419,431,432,435,436,438,442,443,446,447,448,450,454,462,465,471,473,483,491,492,496,503,507,517,521,522,524,525,531,539,540,541,546,547,549,550,553,556,557,565,567,571,574,575,577,578,579,583,585,586,593,595,596,600,601,604,605,608,609,614,615,616,619,620,629,634,635,638,641,642,656,657,658,660,661,665,666,667,669,678,679,680,681,684,689,690,697,698,699,709,710,711,713 +0400_00338 10,11,12,15,19,20,179,180,256,284,285,286,287,300,309,333,334,339,340,341,342,345,346,347,352,353,356,357,366,367,371,372,375,382,383,385,394,406,407,417,431,435,442,447,471,477,491,499,517,521,525,529,542,543,549,553,557,565,566,567,571,572,574,575,576,579,583,585,590,593,595,596,600,604,605,607,608,609,618,619,620,627,635,638,640,641,642,644,652,656,661,665,667,668,669,678,679,680,681,682,683,684,689,690,692,697,699,700,704,709,710,711,720,736,757,783,799,820 +0400_00339 10,11,12,15,19,20,179,180,181,182,186,256,257,258,284,285,286,287,300,309,333,334,341,342,345,352,353,356,357,358,359,371,372,377,378,381,382,383,385,386,387,388,391,393,394,397,400,401,404,407,417,419,421,431,432,433,435,438,441,442,443,444,447,450,453,454,462,465,471,473,483,491,494,495,496,503,507,517,521,524,525,528,531,536,537,539,540,546,547,549,550,553,554,556,557,565,567,571,574,575,577,578,579,580,581,583,585,586,593,596,598,600,601,603,604,608,609,614,618,619,620,624,625,629,634,635,638,641,642,644,656,657,658,660,661,665,666,668,669,672,673,674,678,679,680,681,684,685,687,688,689,690,693,697,699,700,705,709,710,711,759,822 +0400_00340 10,11,12,15,19,20,179,180,181,182,186,256,257,258,284,285,286,287,309,333,334,341,345,352,353,356,357,358,359,371,372,377,378,381,385,386,387,388,391,397,404,407,417,419,421,431,432,435,438,441,442,443,444,447,450,453,454,462,465,471,473,483,491,494,495,496,503,507,517,521,524,525,531,536,537,539,540,546,547,549,550,553,554,556,557,565,567,571,574,575,577,578,579,580,583,585,586,593,596,598,600,601,603,604,608,609,614,618,619,620,624,629,634,635,638,641,642,656,657,658,660,661,665,666,668,669,672,673,678,679,680,681,684,685,689,690,693,697,699,700,705,709,710,711,759,822 +0400_00341 10,11,12,13,15,19,20,144,146,147,179,180,181,182,186,256,284,285,286,287,309,333,334,336,339,340,341,342,345,346,347,352,353,356,357,366,367,371,372,375,381,385,391,392,406,407,417,421,431,435,441,442,444,447,453,471,491,517,521,525,536,541,553,557,565,571,572,579,580,582,583,585,593,596,598,600,604,609,614,615,618,619,635,638,639,640,641,642,643,656,657,661,665,669,678,679,680,681,684,685,689,690,693,697,698,699,705,709,710,711,713 +0400_00342 1,10,11,12,15,19,20,179,180,256,284,285,286,287,300,309,333,334,345,346,352,353,356,357,366,371,372,381,385,391,393,394,407,417,421,431,435,440,441,442,444,447,452,453,465,471,491,494,517,521,525,529,536,537,541,550,553,554,557,565,567,571,579,580,583,585,593,596,598,600,603,604,608,609,614,619,624,629,634,635,641,646,647,657,660,661,665,669,672,673,678,679,680,684,685,689,693,705,709,710,711 +0400_00343 10,11,12,13,15,16,19,20,21,144,146,147,179,180,256,284,285,286,287,300,309,333,334,339,341,345,346,352,353,356,357,366,371,372,381,385,391,392,393,394,407,417,421,431,435,440,441,442,444,447,452,453,471,491,517,521,525,529,536,537,541,553,557,565,567,570,571,579,580,583,585,593,596,600,603,604,609,612,614,618,619,635,638,641,644,646,647,657,660,661,665,669,678,679,680,681,684,685,689,690,692,693,696,697,699,700,703,705,709,710,711 +0400_00344 10,11,12,15,19,20,179,180,256,284,285,286,287,300,309,333,334,345,346,352,353,356,357,366,371,372,381,385,391,393,394,407,417,421,431,435,440,441,442,444,447,452,453,465,471,491,494,517,521,525,529,536,537,541,550,553,554,557,565,567,571,579,580,583,585,593,596,598,600,603,604,608,609,614,619,624,629,634,635,641,646,647,657,660,661,665,669,672,673,678,679,680,684,685,689,693,705,709,710,711 +0400_00345 10,11,12,15,16,17,19,20,144,146,147,179,181,182,256,257,258,259,284,285,286,287,333,341,352,353,356,358,359,360,366,374,375,376,377,378,379,380,382,385,387,388,389,390,391,392,397,398,404,417,419,421,432,438,439,440,442,443,444,448,450,451,452,454,465,473,483,485,486,488,492,494,495,496,500,505,507,520,522,524,531,536,537,539,541,546,548,550,554,556,561,570,573,581,586,594,597,602,603,612,614,622,625,629,637,646,647,648,651,655,658,674,675 +0400_00346 10,11,12,19,20,179,180,256,284,285,287,309,333,334,342,345,353,356,357,371,372,381,382,383,385,407,417,421,431,435,441,442,444,447,453,471,491,499,517,521,525,536,542,543,549,553,557,565,571,574,575,579,580,583,585,591,596,598,600,604,607,609,618,619,620,635,638,641,642,652,656,661,665,668,669,678,679,680,681,685,689,690,693,697,699,705,709,710,711,715,778 +0400_00347 10,11,15,19,20,179,181,182,256,257,284,285,286,287,333,334,345,346,352,353,356,357,359,366,367,371,372,373,374,375,377,381,385,388,391,397,404,406,417,419,421,431,435,436,441,442,443,444,446,447,448,450,453,454,465,471,473,483,491,492,494,496,503,507,517,521,522,524,525,531,536,539,540,541,546,547,549,550,553,554,556,557,565,571,574,575,577,578,579,580,581,583,585,586,593,595,596,598,600,601,604,605,608,609,614,619,620,624,625,629,634,635,638,639,641,642,656,657,658,661,665,666,667,669,672,673,674,678,679,681,684,685,692,696,703,709,710 +0400_00348 10,11,12,19,20,179,180,256,284,285,287,309,333,334,345,347,353,356,357,367,371,372,381,385,407,417,421,431,435,437,441,442,444,447,449,453,471,491,494,517,521,525,536,549,553,554,557,565,571,574,575,579,580,583,585,596,598,600,604,609,618,619,620,624,635,638,641,642,656,661,665,668,669,672,673,678,679,680,681,685,687,688,689,690,693,697,699,705,709,710,711,713,756,819 +0400_00349 10,11,12,19,20,21,179,180,185,186,187,193,256,258,284,285,287,309,333,334,340,342,345,347,353,356,357,367,371,372,382,383,385,406,407,417,431,435,442,447,471,477,491,499,517,521,525,542,543,545,549,553,557,565,566,568,571,572,574,575,576,579,583,585,590,591,595,596,600,604,605,607,609,615,618,619,620,621,627,632,633,635,638,640,641,642,652,654,656,661,663,664,665,667,668,669,678,679,680,681,682,689,690,691,697,698,699,700,701,702,709,710,711,715,736,741,757,762,778,799,804,820,825 +0400_00350 10,11,12,15,16,19,20,21,179,180,256,284,285,286,287,300,309,333,334,339,341,345,346,352,353,356,357,366,371,372,381,385,391,393,394,407,417,421,431,435,440,441,442,444,447,452,453,471,491,517,521,525,529,536,537,541,553,557,565,567,571,579,580,583,585,593,596,598,600,603,604,608,609,614,618,619,635,638,641,644,646,647,657,660,661,665,669,678,679,680,681,684,685,686,689,692,693,694,695,696,697,705,709,710,711 +0400_00351 10,11,12,19,20,21,179,180,256,284,285,287,309,333,334,342,345,353,356,357,371,372,381,382,383,385,407,417,421,431,435,441,442,444,447,453,471,491,499,517,521,525,542,543,545,549,553,554,557,565,568,571,574,575,579,583,585,591,596,600,604,607,609,618,619,620,632,635,638,641,642,652,656,661,664,665,668,669,672,673,678,679,680,681,689,690,700,709,710,711,715,736,762,778,799,825 +0400_00352 10,11,12,19,20,21,179,180,256,284,285,287,309,333,334,342,345,353,356,357,371,372,381,382,383,385,407,417,421,431,435,441,442,444,447,453,471,491,499,517,521,525,542,543,545,549,553,554,557,565,568,571,574,575,579,583,585,591,596,600,604,607,609,618,619,620,632,635,638,641,642,652,656,661,664,665,668,669,672,673,678,679,680,681,689,690,700,709,710,711,715,736,762,778,799,825 +0400_00353 10,11,19,20,21,284,285,287,309,333,342,345,353,375,381,407,421,433,441,444,453,536,580,583,589,618,638,680,681,685,687,688,689,690,693,699,705 +0400_00354 10,11,12,19,20,21,179,180,256,284,285,287,309,333,334,345,353,356,357,371,372,381,385,407,417,421,431,435,441,442,444,447,453,471,491,494,517,521,525,536,549,553,554,557,565,571,574,575,579,580,583,585,596,598,600,604,609,618,619,620,624,635,638,641,642,656,661,665,668,669,672,673,678,679,680,681,682,685,687,688,689,690,693,697,699,705,709,710,711,713,756,819 +0400_00355 10,11,19,20,144,147,284,285,287,333,340,342,345,347,353,367,375,381,406,421,441,444,453,536,580,583,615,638,680,681,685,687,690,693 +0400_00356 10,11,12,19,20,21,179,180,256,284,285,287,309,333,334,342,345,353,356,357,367,371,372,375,381,382,383,385,406,407,417,421,431,435,441,442,444,447,453,471,477,491,494,499,517,521,525,536,542,543,545,549,553,554,557,565,566,568,571,574,575,579,580,583,585,590,591,595,596,598,600,604,605,607,609,618,619,620,624,627,631,632,635,638,641,642,652,656,661,663,664,665,667,668,669,672,673,678,679,680,681,682,685,687,689,690,691,693,694,699,700,702,705,706,709,710,711,715,736,762,778,799,825 +0400_00357 10,11,12,15,16,144,146,147,179,180,256,257,258,284,285,286,300,333,334,341,345,352,356,357,358,359,366,371,372,374,375,376,377,378,380,385,387,388,390,391,393,394,397,400,401,404,417,419,431,432,435,438,442,443,447,448,450,451,454,465,471,473,483,485,486,488,489,491,492,496,500,503,505,507,520,521,522,524,525,528,529,531,539,540,541,546,547,548,550,553,556,557,561,565,570,571,573,577,579,583,585,586,593,596,597,600,601,604,608,609,612,614,619,629,634,635,637,641,644,655,658,661,665,666,669,675,678,679,680,684,689,697,709,710,711,713,717,738,756,771,780,801,819,834 +0400_00358 10,11,12,15,19,20,21,284,285,286,287,300,309,333,345,346,352,353,366,381,391,393,394,407,421,440,441,444,452,453,529,536,537,541,567,580,583,593,603,614,618,638,644,646,647,657,660,680,681,684,685,689,690,693,697,699,705 +0400_00359 10,11,19,20,21,284,285,287,309,333,334,336,338,342,345,353,375,381,407,421,441,444,453,463,536,538,568,580,582,583,618,638,640,643,664,681,682,685,687,688,709,710,711,713 +0400_00360 10,11,19,20,144,147,256,257,284,285,287,309,333,334,345,347,353,356,357,367,371,372,381,382,385,406,407,410,417,421,431,435,437,441,442,444,447,449,453,471,477,491,494,499,517,521,525,536,542,543,549,553,554,557,565,566,571,574,575,576,580,582,589,590,595,598,600,605,607,615,618,620,621,624,626,627,633,638,640,642,643,652,656,667,668,672,673,682,687,688,709 +0400_00361 10,11,12,13,15,16,19,20,179,180,181,182,186,256,257,258,284,285,286,287,309,333,334,336,345,346,347,352,353,356,357,359,366,367,371,372,373,374,375,377,385,388,391,392,397,404,407,417,419,421,431,435,436,440,442,443,444,446,447,448,450,452,454,465,471,473,483,491,492,496,503,507,517,521,522,524,525,531,536,539,540,541,546,547,550,553,556,557,565,571,572,578,579,580,582,583,585,586,593,596,598,600,601,604,608,609,614,618,619,629,634,635,638,639,641,642,643,646,647,656,657,658,661,665,666,669,678,679,680,681,684,685,689,690,693,697,698,699,705,709,710,711,713 +0400_00362 10,11,12,15,16,19,20,21,34,284,285,286,287,294,300,309,333,339,341,345,346,350,352,353,354,366,369,381,391,393,394,407,414,421,440,441,444,452,453,529,536,537,541,567,570,580,583,593,603,612,614,618,638,644,646,647,657,660,681,684,685,686,692,694,695,696,703 +0400_00363 10,11,12,15,19,179,180,256,284,285,286,287,300,333,334,345,352,353,356,357,371,372,385,394,417,421,431,435,440,442,444,447,452,471,491,517,521,525,536,553,557,565,571,579,580,583,585,593,596,598,600,604,608,609,619,635,641,644,661,665,669,678,679,680,684,685,689,693,697,705,709,710,711 +0400_00364 10,11,15,19,20,144,146,147,284,285,286,287,300,333,334,335,345,352,353,375,391,393,394,421,440,444,452,536,580,583,593,614,644,646,651,657,684,685,686,688,709,711,712 +0400_00365 10,11,19,20,179,180,256,284,285,287,309,333,334,342,345,347,353,356,357,367,371,372,382,383,385,407,417,421,431,435,437,442,444,447,449,471,491,494,499,517,521,525,536,542,543,549,553,554,557,565,571,574,575,579,580,583,585,591,596,598,600,604,607,609,618,619,620,624,635,638,641,642,652,656,661,665,668,669,672,673,678,679,680,681,685,689,690,693,694,705,706,709,710,711,715,778 +0400_00366 10,11,12,15,16,19,20,34,144,146,147,151,154,284,285,286,287,294,300,309,333,339,341,345,346,350,352,353,354,366,369,376,381,391,393,394,407,413,421,441,444,452,453,508,529,536,541,561,570,580,583,587,593,612,614,618,637,638,644,646,647,655,659,680,681,684,685,689,690,693,697,699,705 +0400_00367 10,11,12,19,20,21,179,180,256,284,285,287,309,333,334,342,345,353,356,357,367,371,372,375,381,382,383,385,406,407,417,421,431,435,441,442,444,447,453,471,477,491,499,517,521,525,536,542,543,545,549,553,557,565,566,568,571,574,575,579,580,583,585,590,591,595,596,598,600,604,605,607,609,618,619,620,627,631,632,635,638,641,642,652,656,661,663,664,665,667,668,669,678,679,680,681,685,689,690,691,693,694,697,699,700,701,702,705,706,709,710,711,715,736,762,778,799,825 +0400_00368 10,11,15,16,17,34,144,146,147,179,181,182,256,257,258,259,284,285,286,294,300,333,341,352,354,356,358,359,360,366,369,374,375,376,377,378,379,380,384,385,387,388,389,390,391,393,394,397,400,401,404,413,417,419,432,438,439,442,443,448,450,451,454,465,473,474,476,483,485,486,488,489,490,492,496,500,501,505,507,508,520,522,524,528,529,531,532,534,539,541,546,548,550,556,561,570,573,586,587,594,597,602,612,614,622,629,630,637,655,658,675 +0400_00369 10,11,12,19,20,21,179,180,256,284,285,287,309,333,334,342,345,353,356,357,367,371,372,375,381,382,383,385,406,407,417,421,431,435,441,442,444,447,453,471,477,491,494,499,521,525,536,542,543,545,549,553,554,557,565,566,568,571,574,575,576,579,580,583,585,590,591,595,596,598,600,604,605,607,609,618,619,620,624,627,631,632,635,638,640,641,642,652,654,656,661,663,664,665,667,668,669,672,673,678,679,680,681,682,685,687,689,690,691,693,694,699,700,701,702,705,706,709,710,711,715,736,741,762,778,799,804,825 +0400_00370 10,11,12,13,15,16,19,20,21,34,130,132,133,144,146,147,179,180,256,284,285,286,287,294,300,309,333,334,339,341,345,346,350,352,353,354,356,357,366,369,371,372,375,381,385,391,392,393,394,407,413,417,421,431,435,440,441,442,444,447,452,453,465,471,490,491,508,517,521,525,529,536,537,541,550,553,557,565,567,570,571,579,580,581,583,585,587,593,596,598,600,603,604,608,609,612,614,618,619,634,635,638,641,644,646,647,657,659,660,661,665,669,678,679,680,684,685,689,693,697,705,709,710,711 +0400_00371 10,11,19,20,21,284,285,287,309,333,334,336,345,353,375,381,407,421,441,444,453,536,580,583,618,638,680,681,685,690,693,709,710,711 +0400_00372 10,11,19,20,21,284,285,287,309,333,345,353,381,407,421,441,444,453,536,580,583,618,638,680,681,685,689,690,693,699,705 +0400_00373 10,11,19,20,179,180,256,284,285,287,309,333,334,342,345,353,356,357,371,372,381,382,383,385,407,417,421,431,435,441,442,444,447,453,471,491,494,499,517,521,525,536,542,543,549,553,554,557,565,571,574,575,579,580,583,585,591,596,598,600,604,607,609,618,619,620,624,635,638,641,642,652,656,661,665,668,669,672,673,678,679,680,681,682,685,687,689,690,693,699,700,705,709,710,711,736,799 +0400_00374 10,11,12,15,19,20,179,180,256,284,285,286,287,300,309,333,334,345,346,352,353,356,357,366,371,372,381,385,391,393,394,407,417,421,431,435,440,441,442,444,447,452,453,471,491,517,521,525,529,536,537,541,553,557,565,567,571,579,580,583,585,593,596,598,600,603,604,608,609,614,619,635,641,644,646,647,657,660,661,665,669,678,679,680,684,685,689,693,697,705,709,710,711 +0400_00375 10,11,12,15,179,180,186,187,193,194,284,285,286,300,333,334,336,337,341,345,352,394,583,593,644,680,684,689,697,698,709,710,711,798,801 +0400_00376 10,11,19,20,179,180,256,284,285,287,309,333,334,342,345,353,356,357,371,372,375,382,383,385,407,417,431,435,442,447,471,491,499,517,521,525,542,543,545,549,553,557,565,568,571,574,575,579,583,585,591,596,600,604,607,609,618,619,620,632,635,638,641,642,652,656,661,664,665,668,669,678,679,680,681,689,690,700,709,710,711,715,736,762,778,799,825 +0400_00377 10,11,12,13,15,16,17,19,20,21,179,180,184,185,186,191,192,193,256,284,285,286,287,300,309,333,334,340,341,342,345,346,347,352,353,356,357,358,359,360,366,367,371,372,375,376,377,378,380,382,385,387,388,390,391,392,393,394,397,398,400,401,404,407,417,419,421,431,432,435,438,439,440,442,443,444,447,450,451,452,454,465,471,473,483,485,486,488,489,491,495,496,500,503,505,507,520,521,522,524,525,528,531,536,537,539,540,541,546,547,548,550,553,556,557,561,565,567,568,570,571,572,573,577,578,579,581,583,585,586,593,594,596,597,600,601,603,604,608,609,612,614,618,619,629,634,635,637,638,639,640,641,646,648,651,655,657,658,660,661,664,665,666,669,675,678,679,680,681,682,683,684,689,692,697,703,709,710,711,713,717,738,756,771,780,801,819,834 +0400_00378 10,11,12,15,16,19,144,146,147,179,180,256,257,258,284,285,286,287,300,333,334,341,345,346,352,353,356,357,358,359,366,371,372,373,374,377,378,385,386,387,388,391,393,394,397,400,401,404,417,419,421,431,432,435,436,438,440,442,443,444,446,447,448,450,452,454,465,471,473,483,491,492,496,503,507,517,521,522,524,525,528,529,531,536,539,540,541,546,547,550,553,556,557,565,571,577,578,579,580,583,585,586,593,596,598,600,601,604,608,609,614,619,629,634,635,641,644,657,658,661,665,666,669,678,679,680,684,685,686,689,693,696,697,698,705,708,709,710,711,713,759,822 +0400_00379 10,11,15,19,20,179,180,256,284,285,286,287,300,309,333,334,342,345,352,353,356,357,371,372,382,383,385,394,407,417,421,431,435,440,442,444,447,452,465,471,491,494,499,517,521,525,536,542,543,549,550,553,554,557,565,571,574,575,579,580,582,583,585,591,593,596,598,600,604,607,608,609,618,619,620,624,626,634,635,638,639,641,642,643,652,656,661,665,668,669,672,673,678,679,680,681,684,685,689,690,693,699,705,709,710,711,757,820 +0400_00380 10,11,12,15,16,19,20,21,179,180,256,284,285,286,287,300,309,333,334,339,341,345,346,352,353,356,357,366,367,371,372,375,381,385,391,393,394,406,407,417,421,431,435,440,441,442,444,447,452,453,471,491,517,521,525,529,536,537,541,553,557,565,567,570,571,579,580,581,583,585,593,596,600,603,604,608,609,612,614,616,618,619,635,638,639,641,644,646,647,657,660,661,665,669,678,679,680,681,683,684,685,686,687,688,689,690,693,697,699,705,709,710,711 +0400_00381 10,11,19,20,284,285,287,309,333,334,338,342,345,353,375,381,407,421,441,444,453,463,536,538,568,580,583,618,638,664,709,711 +0400_00382 10,11,12,15,19,20,179,180,256,284,285,286,287,300,309,333,334,345,346,352,353,356,357,366,371,372,375,381,385,391,393,394,407,417,421,431,435,440,441,442,444,447,452,453,465,471,491,494,517,521,525,529,536,537,541,550,553,554,557,565,567,571,579,580,583,585,593,596,598,600,603,604,608,609,614,619,624,629,634,635,641,646,647,657,660,661,665,669,672,673,678,679,680,684,685,689,693,697,705,709,710,711,713,756,819 +0400_00383 10,11,12,13,19,20,21,179,180,182,186,187,193,256,257,258,260,284,285,287,309,333,334,342,345,353,356,357,367,371,372,375,382,383,385,386,406,407,410,417,421,431,433,435,442,444,447,463,471,477,491,494,499,517,521,525,536,538,542,543,545,549,553,554,557,565,566,568,571,574,575,576,579,580,582,583,585,589,590,591,595,596,598,600,604,605,607,609,615,618,619,620,621,624,626,627,631,632,633,635,638,640,641,642,643,652,654,656,661,663,664,665,667,668,669,672,673,678,679,680,681,682,685,687,689,690,691,693,694,697,698,699,700,701,702,705,706,709,710,711,715,736,741,757,762,778,799,804,820,825 +0400_00384 10,11,19,20,179,182,256,257,284,285,287,309,333,342,345,347,353,356,367,371,372,375,382,383,385,406,407,410,417,421,433,435,437,442,444,447,449,463,471,477,491,494,499,517,521,525,536,538,542,543,545,549,553,554,557,565,566,568,571,574,575,579,580,582,583,585,589,590,591,595,596,598,604,605,607,609,615,618,619,620,621,624,626,627,631,632,633,635,638,641,642,643,652,656,661,663,664,665,667,668,669,672,673,678,679,680,681,682,685,687,689,690,693,699,705 +0400_00385 10,11,12,19,20,21,179,180,256,284,285,287,309,333,334,340,342,345,347,353,356,357,367,371,372,381,382,383,385,407,417,421,431,435,441,442,444,447,453,463,471,491,499,517,521,525,536,538,542,543,549,553,557,565,568,571,572,574,575,579,580,583,585,591,596,598,600,604,607,609,618,619,620,635,638,641,642,652,656,661,664,665,668,669,678,679,680,681,685,689,690,691,693,697,699,702,705,709,710,711,715,778 +0400_00386 10,11,12,19,20,21,179,180,256,284,285,287,309,333,334,342,345,353,356,357,367,371,372,375,381,382,383,385,406,407,417,421,431,435,441,442,444,447,453,471,477,491,494,499,517,521,525,536,542,543,549,553,554,557,565,566,571,574,575,576,579,580,582,583,585,590,595,596,598,600,604,605,607,609,618,619,620,624,626,627,635,638,640,641,642,643,652,654,656,661,665,667,668,669,672,678,679,680,681,685,689,690,691,693,699,701,702,705,709,710,711,741,757,804,820 +0400_00387 10,11,15,19,20,179,180,256,284,285,286,287,300,309,333,334,341,345,352,353,356,357,371,372,377,378,381,385,394,407,417,421,431,435,438,441,442,444,447,450,453,465,471,491,494,503,517,521,525,536,546,547,549,550,553,554,557,565,571,574,575,579,580,581,583,585,593,596,598,600,601,604,608,609,618,619,620,624,625,634,635,638,639,641,642,644,656,661,665,666,668,669,672,673,674,678,679,680,681,684,685,689,690,693,699,705,709,710,711,759,822 +0400_00388 10,11,12,15,19,179,180,256,284,285,286,287,300,333,334,345,346,352,356,357,366,367,371,372,385,391,393,394,417,421,431,435,442,447,449,452,465,471,491,517,521,525,529,541,550,553,557,565,571,579,583,585,593,596,600,604,608,609,614,619,629,634,635,641,646,647,661,665,669,678,679,680,684,689,709,710,711 +0400_00389 10,11,12,19,20,179,180,256,284,285,287,309,333,334,340,342,345,347,353,356,357,367,371,372,381,385,407,417,421,431,435,441,442,444,447,453,463,471,491,517,521,525,536,538,553,557,565,568,571,572,579,580,583,585,596,600,604,609,618,619,635,638,641,642,656,661,664,665,669,678,679,680,681,685,689,690,693,697,699,705,709,710,711 +0400_00390 10,11,12,19,20,179,180,256,284,285,287,309,333,334,342,345,353,356,357,371,372,381,382,383,385,407,417,421,431,435,441,442,444,447,453,471,491,499,517,521,525,542,543,549,553,554,557,565,571,574,575,579,583,585,591,596,600,604,607,609,618,619,620,635,638,641,642,652,656,661,665,668,669,672,673,678,679,680,681,689,690,709,710,711,715,778 +0400_00391 10,11,12,15,19,144,149,150,179,180,256,284,285,286,287,300,333,334,341,345,352,353,356,357,371,372,377,378,385,391,393,394,417,421,431,435,438,440,442,444,447,450,452,465,471,491,496,503,517,521,525,536,546,547,550,553,557,565,571,579,580,583,585,586,593,596,598,600,601,604,608,609,614,619,629,634,635,641,644,646,657,658,661,665,666,669,678,679,680,684,685,686,689,693,697,705,709,710,711,759,822 +0400_00392 10,11,12,15,16,19,20,144,146,147,179,180,256,257,258,284,285,286,287,300,333,334,339,341,345,346,347,352,353,356,357,358,359,366,367,371,372,373,374,375,377,378,381,385,386,387,388,391,393,394,397,400,401,404,406,417,419,421,431,432,435,436,438,441,442,443,444,446,447,448,450,453,454,465,471,473,483,491,492,496,503,507,517,521,522,524,525,528,529,531,536,537,539,540,541,546,547,550,553,556,557,565,567,571,577,578,579,580,583,585,586,593,596,600,601,604,608,609,614,615,616,619,629,634,635,638,641,644,657,658,661,665,666,669,678,679,680,681,684,685,689,690,692,693,696,697,698,699,700,703,705,709,710,711,713,759,822 +0400_00393 10,11,12,19,20,179,180,256,284,285,287,309,333,334,336,342,345,353,356,357,371,372,375,381,382,383,385,407,417,421,431,435,441,442,444,447,453,471,491,499,517,521,525,536,542,543,549,553,557,565,571,574,575,579,580,583,585,591,596,598,600,604,607,609,618,619,620,635,638,641,642,652,656,661,665,668,669,678,679,680,681,685,689,690,693,697,698,699,700,705,709,710,711,713,715,778 +0400_00394 10,11,12,15,19,144,146,147,179,180,256,257,258,284,285,286,287,300,309,333,334,341,342,345,346,352,353,356,357,358,359,366,371,372,373,374,377,378,382,383,385,386,387,388,391,393,394,397,400,401,404,407,417,419,431,432,435,436,438,442,443,446,447,448,450,454,462,465,471,473,483,491,492,496,498,499,503,507,517,521,522,524,525,528,529,531,539,540,541,542,543,544,546,547,549,550,553,556,557,565,567,571,574,575,577,578,579,583,585,586,588,591,593,596,600,601,604,607,608,609,614,618,619,620,629,634,635,638,639,641,642,644,652,653,656,657,658,660,661,665,666,668,669,678,679,680,681,684,689,690,697,699,709,710,711,759,822 +0400_00395 10,11,12,19,20,21,179,180,256,284,285,287,309,333,334,342,345,353,356,357,367,371,372,375,381,382,383,385,406,407,417,421,431,435,441,442,444,447,453,471,477,491,499,517,521,525,542,543,545,549,553,554,557,565,566,568,571,574,575,579,583,585,590,591,595,596,600,604,605,607,609,618,619,620,627,631,632,635,638,641,642,652,656,661,663,664,665,667,668,669,672,673,678,679,680,681,689,690,700,709,710,711,715,736,762,778,799,825 +0400_00396 10,11,12,15,16,19,20,144,146,147,284,285,286,287,300,309,333,339,341,345,346,352,353,366,375,376,381,391,393,394,407,421,441,444,452,453,529,536,541,561,570,580,583,593,612,614,618,637,638,644,646,647,655,680,681,684,685,689,690,693,697,699,705 +0400_00397 10,11,12,15,19,20,284,285,286,287,300,309,333,334,336,339,341,345,346,352,353,366,375,381,391,393,394,407,421,440,441,444,452,453,529,536,537,541,567,580,583,593,603,614,618,638,644,646,647,657,660,681,685,709,710 +0400_00398 10,11,12,15,19,20,144,146,147,179,180,256,257,258,284,285,286,287,300,309,333,334,340,341,342,345,346,347,352,353,356,357,358,359,366,367,371,372,373,374,377,378,381,385,386,387,388,391,393,394,397,400,401,404,407,417,419,421,431,432,435,436,438,441,442,443,444,446,447,448,450,453,454,463,465,471,473,483,491,492,496,503,507,517,521,522,524,525,528,529,531,536,538,539,540,541,546,547,550,553,556,557,565,568,571,572,577,578,579,580,583,585,586,593,596,600,601,604,608,609,614,618,619,629,634,635,638,641,642,644,656,657,658,661,664,665,666,669,678,679,680,681,683,684,685,689,690,692,693,696,697,698,699,700,703,704,705,709,710,711,713,759,822 +0400_00399 10,11,19,20,284,285,287,309,333,334,336,340,342,345,347,353,367,375,381,407,421,441,444,453,463,536,538,568,572,580,583,618,638,664,681,685,709,710 +0400_00400 10,11,12,15,16,17,144,146,147,179,181,182,256,257,258,259,284,285,286,300,333,334,341,345,346,352,356,358,359,360,366,374,375,376,377,378,379,380,385,387,388,389,390,391,393,394,397,400,401,404,417,419,431,432,435,438,439,442,443,447,448,450,451,454,465,473,483,485,486,488,489,492,496,500,505,507,520,522,524,525,528,529,531,539,541,546,548,550,556,561,570,573,586,594,597,600,602,612,614,622,629,637,644,655,657,658,675 +0400_00401 10,11,12,15,16,19,20,144,146,147,179,180,256,257,258,284,285,286,287,300,309,333,334,339,341,345,346,352,353,356,357,358,359,366,371,372,373,374,375,377,378,381,385,386,387,388,391,393,394,397,400,401,404,407,417,419,421,431,432,435,436,438,440,441,442,443,444,446,447,448,450,452,453,454,465,471,473,483,491,492,496,503,507,517,521,522,524,525,528,529,531,536,537,539,540,541,546,547,550,553,556,557,565,567,571,577,578,579,580,583,585,586,593,596,600,601,603,604,608,609,614,618,619,629,634,635,638,641,644,646,647,657,658,660,661,665,666,669,678,679,680,681,684,685,689,690,692,693,696,697,698,699,700,703,705,709,710,711,713,759,822 +0400_00402 10,11,12,15,16,19,20,144,146,147,179,180,256,257,258,284,285,286,287,300,309,333,334,339,341,345,346,352,353,356,357,358,359,366,371,372,373,374,375,377,378,381,385,386,387,388,391,393,394,397,400,401,404,407,417,419,421,431,432,435,436,438,440,441,442,443,444,446,447,448,450,452,453,454,465,471,473,483,491,492,496,503,507,517,521,522,524,525,528,529,531,536,537,539,540,541,546,547,550,553,556,557,565,567,571,577,578,579,580,583,585,586,593,596,600,601,603,604,608,609,614,618,619,629,634,635,638,641,644,646,647,657,658,660,661,665,666,669,678,679,680,681,684,685,689,690,692,693,696,697,698,699,700,703,705,709,710,711,713,759,822 +0400_00403 10,11,12,15,19,20,179,180,256,284,285,286,287,300,309,333,334,339,341,345,346,352,353,356,357,366,371,372,375,381,385,391,393,394,407,417,421,431,435,440,441,442,444,447,452,453,471,491,517,521,525,529,536,537,541,553,557,565,567,571,579,580,583,585,593,596,600,603,604,608,609,614,618,619,635,638,641,644,646,647,657,660,661,665,669,678,679,680,681,684,685,689,690,693,697,699,705,709,710,711 +0400_00404 10,11,12,15,16,19,20,144,146,147,179,180,256,257,258,284,285,286,287,300,309,333,334,339,341,345,346,352,353,356,357,358,359,366,371,372,373,374,375,377,378,381,385,386,387,388,391,393,394,397,400,401,404,407,417,419,421,431,432,435,436,438,440,441,442,443,444,446,447,448,450,452,453,454,465,471,473,483,491,492,496,503,507,517,521,522,524,525,528,529,531,536,537,539,540,541,546,547,550,553,556,557,565,567,571,577,578,579,580,583,585,586,593,596,598,600,601,603,604,608,609,614,618,619,629,634,635,641,644,646,647,657,658,660,661,665,666,669,678,679,680,684,685,686,689,693,696,697,698,705,708,709,710,711,713,759,822 +0400_00405 10,11,12,15,16,19,20,144,146,147,179,180,256,257,258,284,285,286,287,300,333,334,341,342,345,346,352,353,356,357,358,359,366,367,371,372,373,374,375,377,378,382,383,385,386,387,388,391,393,394,397,400,401,404,406,417,419,421,431,432,435,436,438,440,442,443,444,446,447,448,450,452,454,465,471,473,477,483,491,492,496,499,503,507,517,521,522,524,525,528,529,531,539,540,541,542,543,546,547,549,550,553,556,557,565,566,571,574,575,577,578,579,583,585,586,590,593,595,596,600,601,604,605,607,608,609,614,619,620,627,629,634,635,638,641,642,644,646,647,652,656,657,658,661,665,666,667,669,678,679,680,681,683,684,689,690,692,697,698,699,700,703,709,710,711,713,722,736,759,785,799,822 +0400_00406 10,11,12,15,19,20,284,285,286,287,300,309,333,345,346,352,353,366,375,381,391,393,394,407,421,440,441,444,452,453,529,536,537,541,567,580,583,593,603,614,644,646,647,657,660,680,684,685,693 +0400_00407 10,11,12,15,19,20,144,146,147,179,180,256,257,258,284,285,286,287,300,309,333,334,341,345,346,352,353,356,357,358,359,366,371,372,373,374,377,378,381,385,386,387,388,391,393,394,397,400,401,404,407,417,419,421,431,432,435,436,438,441,442,443,444,446,447,448,450,453,454,465,471,473,483,491,492,494,496,503,507,517,521,522,524,525,528,529,531,536,539,540,541,546,547,549,550,553,554,556,557,565,571,574,575,577,578,579,580,581,583,585,586,593,596,598,600,601,604,608,609,614,618,619,620,624,625,629,634,635,638,639,641,642,644,656,657,658,661,665,666,668,669,672,673,674,678,679,680,681,683,684,685,686,689,690,693,697,698,699,705,709,710,711,713,759,822 +0400_00408 10,11,12,15,19,20,144,146,147,179,180,256,257,258,284,285,286,287,300,309,333,334,341,342,345,346,352,353,356,357,358,359,366,367,371,372,373,374,375,377,378,381,382,383,385,386,387,388,391,393,394,397,400,401,404,406,407,417,419,421,431,432,435,436,438,441,442,443,444,446,447,448,450,453,454,465,471,473,477,483,491,492,496,499,503,507,517,521,522,524,525,528,529,531,536,539,540,541,542,543,546,547,549,550,553,556,557,565,566,571,574,575,577,578,579,580,583,585,586,590,593,595,596,598,600,601,604,605,607,608,609,614,618,619,620,627,629,634,635,638,641,642,644,652,656,657,658,661,665,666,667,669,678,679,680,681,683,684,685,686,689,690,692,693,696,697,698,699,700,703,704,705,708,709,710,711,713,722,736,759,785,799,822 +0400_00409 10,11,12,19,20,179,180,256,284,285,287,309,333,334,342,345,353,356,357,371,372,375,382,383,385,407,417,421,431,433,435,442,444,447,471,491,494,499,517,521,525,536,542,543,549,553,554,557,565,571,574,575,576,579,580,582,583,585,591,596,598,600,604,607,609,618,619,620,624,626,635,638,640,641,642,643,652,654,656,661,665,668,669,672,673,678,679,680,681,685,689,690,691,693,694,697,699,702,705,706,709,710,711,715,741,757,778,804,820 +0400_00410 10,11,12,19,20,179,180,256,284,285,287,309,333,342,345,353,356,367,371,372,375,382,383,385,406,407,417,435,442,447,471,477,491,499,521,525,542,543,549,553,557,565,566,571,574,575,576,579,583,585,590,591,595,596,600,604,605,607,609,618,619,620,627,635,638,640,641,642,652,654,656,661,665,667,668,669,678,679,680,681,690,691,701,702,741,804 +0400_00411 10,11,12,19,20,179,180,186,187,256,258,284,285,287,309,333,334,342,345,353,356,357,371,372,382,383,385,407,417,431,435,442,447,471,491,499,517,521,525,542,543,549,553,557,565,571,574,575,576,579,583,585,591,596,600,604,607,609,618,619,620,635,638,640,641,642,652,654,656,661,665,668,669,678,679,680,681,689,690,691,700,702,709,710,711,715,736,741,778,799,804 +0400_00412 10,11,15,19,20,179,180,256,284,285,286,287,302,309,333,341,342,345,352,353,356,371,372,377,378,382,383,385,396,402,407,417,424,435,438,442,447,450,455,456,465,471,491,499,503,515,517,521,525,542,543,546,547,549,550,553,557,559,565,571,574,575,579,583,585,591,593,596,600,601,604,607,608,609,618,619,620,634,635,638,641,642,652,656,661,665,666,668,669,678,679,680,681,683,684,690,722,785 +0400_00413 10,11,12,15,19,20,179,180,256,284,285,286,287,300,309,333,334,345,346,352,353,356,357,366,371,372,381,385,391,393,394,407,417,421,431,435,440,441,442,444,447,452,453,465,471,491,517,521,525,529,537,541,553,554,557,565,567,571,579,583,585,596,600,603,604,609,619,635,641,644,646,647,657,660,661,665,669,672,673,678,679,680,689,709,710,711 +0400_00414 10,11,12,19,20,179,180,182,186,256,257,258,284,285,287,333,334,342,345,353,356,357,371,372,381,382,383,385,386,406,410,417,421,431,433,435,441,442,444,447,453,471,477,491,494,499,517,521,525,536,542,543,549,553,554,557,565,566,571,574,575,579,580,583,585,590,595,596,598,600,604,605,607,609,615,619,620,621,623,624,627,633,635,638,641,642,652,656,661,665,667,669,672,673,678,679,680,681,685,689,690,693,694,695,697,699,705,706,707,709,710,711,757,820 +0400_00415 10,11,12,15,19,20,144,146,147,179,180,256,257,258,284,285,286,287,300,309,333,334,341,345,346,352,353,356,357,358,359,366,371,372,373,374,377,378,381,385,386,387,388,391,393,394,397,400,401,404,407,417,419,421,431,432,435,436,438,441,442,443,444,446,447,448,450,453,454,465,471,473,483,491,492,496,503,507,517,521,522,524,525,528,529,531,536,539,540,541,546,547,550,553,556,557,565,571,577,578,579,580,583,585,586,593,596,598,600,601,604,608,609,614,618,619,629,634,635,638,641,642,644,656,657,658,661,665,666,669,678,679,680,681,683,684,685,686,689,690,692,693,696,697,698,699,703,704,705,708,709,710,711,713,759,822 +0400_00416 10,11,12,15,19,144,146,147,179,180,256,257,258,284,285,286,287,300,309,333,334,341,345,346,347,352,353,356,357,358,359,366,367,371,372,373,374,377,378,385,386,387,388,391,393,394,397,400,401,404,407,417,419,431,432,435,436,438,442,443,446,447,448,450,454,465,471,473,483,491,492,496,503,507,517,521,522,524,525,528,529,531,539,540,541,546,547,550,553,556,557,565,571,572,577,578,579,583,585,586,593,596,600,601,604,608,609,614,618,619,629,634,635,638,641,642,644,656,657,658,661,665,666,669,678,679,680,681,683,684,689,690,692,697,698,699,703,704,709,710,711,713,759,822 +0400_00417 1,10,11,12,15,19,20,144,146,147,179,180,256,257,258,284,285,286,287,300,309,333,334,341,345,346,352,353,356,357,358,359,366,371,372,373,374,377,378,381,385,386,387,388,391,393,394,397,400,401,404,407,417,419,421,431,432,435,436,438,441,442,443,444,446,447,448,450,453,454,465,471,473,483,491,492,496,503,507,517,521,522,524,525,528,529,531,536,539,540,541,546,547,550,553,556,557,565,571,577,578,579,580,583,585,586,593,596,598,600,601,604,608,609,614,618,619,629,634,635,638,641,642,644,656,657,658,661,665,666,669,678,679,680,681,683,684,685,686,689,690,692,693,696,697,698,699,703,704,705,708,709,710,711,713,759,822 +0400_00418 10,11,12,19,20,21,22,179,180,182,186,187,193,256,257,258,260,284,285,287,309,333,334,342,345,353,356,357,371,372,382,383,385,386,406,407,410,417,421,431,433,435,442,444,447,463,471,477,491,494,499,521,525,536,538,542,543,545,549,553,554,557,565,566,568,571,574,575,576,579,580,582,583,585,589,590,591,595,596,598,600,604,605,607,609,615,618,619,620,621,624,626,627,631,632,633,635,638,640,641,642,643,652,654,656,661,663,664,665,667,668,669,672,673,678,679,680,681,682,685,687,689,690,691,693,694,697,698,699,700,701,702,705,706,709,710,711,715,736,741,757,762,778,799,804,820,825 +0400_00419 10,11,12,19,20,21,179,180,256,284,285,287,309,333,334,342,345,347,353,356,357,367,371,372,375,381,382,383,385,406,407,417,421,431,435,441,442,444,447,453,471,491,494,499,521,525,536,542,543,545,549,553,554,557,565,568,571,574,575,576,579,580,583,585,591,595,596,598,600,604,605,607,609,615,618,619,620,624,632,635,638,640,641,642,652,654,656,661,664,665,667,668,669,672,673,678,679,680,681,682,685,687,689,690,691,693,694,699,700,701,702,705,706,709,710,711,715,736,741,762,778,799,804,825 +0400_00420 10,11,19,20,21,284,285,287,333,345,347,353,367,375,381,406,421,441,444,453,536,582,589,615,640,643 +0400_00421 10,11,12,13,15,19,20,179,180,186,187,256,258,284,285,286,287,300,309,333,334,339,340,341,342,345,346,347,352,353,356,357,366,367,371,372,375,382,383,385,386,391,393,394,406,407,417,431,435,442,447,471,477,491,499,517,521,525,529,541,542,543,549,553,557,565,566,567,568,571,572,574,575,579,583,585,590,595,596,600,604,605,607,609,614,615,619,620,621,627,633,635,638,639,641,642,644,652,656,657,660,661,663,664,665,667,669,678,679,680,681,689,690,697,699,700,709,710,711,713,736,756,757,799,819,820 +0400_00422 10,11,12,19,20,21,179,180,256,284,285,287,309,333,334,342,345,353,356,357,367,371,372,375,381,382,383,385,406,407,417,421,431,435,441,442,444,447,453,471,477,491,494,499,517,521,525,536,542,543,545,549,553,554,557,565,566,568,571,574,575,579,580,583,585,590,591,595,596,598,600,604,605,607,609,618,619,620,624,627,631,632,635,638,641,642,652,656,661,663,664,665,667,668,669,672,673,678,679,680,681,682,685,687,689,690,691,693,694,699,700,701,702,705,706,709,710,711,715,736,762,778,799,825 +0400_00423 10,11,12,13,15,19,179,180,186,187,256,258,284,285,286,287,333,334,340,342,345,346,347,352,353,356,357,366,367,371,372,375,385,391,392,406,417,431,435,442,447,471,491,517,521,525,541,549,553,557,565,567,571,574,575,579,583,585,595,596,600,604,605,609,615,616,619,620,635,638,641,642,656,660,661,665,667,669,678,679,680,681,689,690,697,698,699,709,710,711 +0400_00424 10,11,12,19,20,179,180,256,284,285,287,309,333,334,342,345,353,356,357,371,372,381,382,383,385,407,417,421,431,435,441,442,444,447,453,471,491,499,517,521,525,542,543,549,553,554,557,565,571,574,575,579,583,585,591,596,600,604,607,609,618,619,620,635,638,641,642,652,656,661,665,668,669,672,673,678,679,680,681,689,690,700,709,710,711,736,799 +0400_00425 10,11,12,19,20,179,180,256,284,285,287,309,333,334,345,353,356,357,371,372,381,385,407,417,418,421,428,431,435,441,442,444,447,453,461,471,491,517,521,525,553,557,565,571,579,583,585,596,600,604,609,619,635,641,661,665,669,678,679,680,689,709,710,711 +0400_00426 10,11,12,15,19,20,179,180,256,284,285,286,287,300,333,334,341,345,347,352,353,356,357,367,371,372,375,377,378,381,385,394,406,417,421,431,435,438,441,442,444,447,450,453,465,471,491,494,503,517,521,525,536,546,547,549,550,553,554,557,565,571,574,575,579,580,583,585,593,595,596,598,600,601,604,605,608,609,615,619,620,624,634,635,638,641,642,644,656,661,665,666,667,669,672,673,678,679,680,681,684,685,689,690,692,693,696,699,704,705,708,709,710,711,717,780 +0400_00427 10,11,12,13,15,16,19,20,34,144,146,147,179,180,181,182,186,256,257,258,259,260,284,285,286,287,294,300,333,334,341,342,345,346,350,352,353,354,356,357,358,359,366,367,369,371,372,373,374,375,376,377,378,380,382,383,385,387,388,390,391,393,394,397,400,401,404,406,413,415,417,419,431,432,435,436,438,442,443,446,447,448,450,451,454,458,465,466,469,471,473,474,476,477,479,483,485,486,488,489,490,491,492,496,499,500,503,505,507,508,517,520,521,522,524,525,528,531,539,540,541,542,543,546,547,548,549,550,553,556,557,561,565,566,570,571,573,574,575,577,578,579,583,585,586,587,590,593,595,596,597,600,601,604,605,607,608,609,612,614,619,620,627,629,634,635,637,638,639,641,642,644,652,653,655,656,657,658,661,665,666,667,669,675,678,679,680,681,683,684,690,692,703,704,709,710,711,722,743,771,785,806,834 +0400_00428 10,11,12,15,179,180,186,187,193,194,284,285,286,300,333,334,335,336,337,341,345,352,375,394,583,593,644,680,684,689,697,698,709,710,711,712,798,801 +0400_00429 10,11,12,15,19,144,149,150,179,180,256,284,285,286,287,300,333,334,336,341,345,352,353,356,357,371,372,375,377,378,385,391,393,394,417,421,431,435,438,440,442,444,447,450,452,465,471,491,496,503,517,521,525,536,546,547,550,553,557,565,571,579,580,583,585,586,593,596,598,600,601,604,608,609,614,619,629,634,635,641,644,646,657,658,661,665,666,669,678,679,680,684,685,686,689,693,697,698,705,709,710,711,713,759,822 +0400_00430 10,11,12,13,15,16,19,20,21,179,183,284,285,286,287,300,333,334,339,340,341,342,345,346,347,352,353,366,367,375,381,391,393,394,406,417,421,431,435,440,441,442,444,447,452,453,491,525,529,536,541,554,557,567,570,574,580,583,593,595,600,612,614,615,616,620,638,639,641,644,646,647,657,660,661,667,672,673,679,680,681,683,684,685,686,689,690,692,693,696,699,703,704,705,708 +0400_00431 10,11,12,13,15,19,179,180,186,187,214,220,256,258,284,285,286,287,333,334,342,345,346,347,352,353,356,357,366,367,371,372,375,382,383,385,391,392,406,417,431,435,442,447,471,477,491,499,517,521,525,541,542,543,549,553,557,565,566,571,574,575,579,583,585,590,595,596,600,604,605,607,609,614,615,619,620,621,627,633,635,638,641,642,652,656,661,665,667,669,678,679,680,681,689,690,697,698,699,700,709,710,711,713,756,757,819,820 +0400_00432 10,11,12,19,179,180,256,284,285,287,309,333,334,342,345,353,356,357,371,372,382,383,385,407,417,431,435,442,447,471,491,499,517,521,525,542,543,549,553,557,565,571,574,575,579,583,585,591,596,600,604,607,609,618,619,620,635,638,641,642,652,656,661,665,668,669,678,679,680,681,689,690,709,710,711,715,778 +0400_00433 10,11,12,19,20,21,22,179,182,284,285,287,309,333,340,342,345,347,348,353,367,368,381,406,407,564,568,572,583,611,615,618,638,640,662,663,664,680,681,682,690,691,701,702 +0400_00434 10,11,12,13,15,16,17,19,20,21,34,144,146,147,179,180,181,182,186,188,189,193,256,257,258,259,260,284,285,286,287,294,300,301,306,333,334,341,342,345,346,347,352,353,354,356,357,358,359,360,366,367,371,372,375,376,377,378,380,382,383,384,385,387,388,390,391,392,393,394,397,400,401,404,406,415,417,419,421,423,431,432,435,438,439,440,442,443,444,447,450,451,452,454,458,460,465,466,468,471,473,477,478,483,484,485,486,487,488,489,491,494,495,496,499,500,505,507,516,517,518,520,521,524,525,528,531,532,533,536,537,539,540,541,542,543,546,548,549,550,553,554,556,557,561,565,566,570,571,573,574,575,577,579,580,581,583,585,586,590,593,594,595,596,597,600,601,602,603,604,605,607,608,609,612,614,615,617,619,620,621,622,624,625,627,629,633,634,635,636,637,638,639,641,642,645,646,648,652,655,656,657,658,661,665,666,667,669,672,674,675,678,679,680,681,684,689,690,699,709,710,711,721,737,757,784,800,820 +0400_00435 10,11,12,19,20,21,179,180,256,284,285,287,309,333,334,342,345,353,356,357,367,371,372,375,381,382,383,385,406,407,417,421,431,435,441,442,444,447,453,471,477,491,494,499,517,521,525,536,542,543,549,553,554,557,565,566,571,574,575,576,579,580,582,583,585,590,591,595,596,598,600,604,605,607,609,618,619,620,624,626,627,635,638,640,641,642,643,652,656,661,665,667,668,669,672,673,678,679,680,681,682,685,687,689,690,693,699,700,705,709,710,711,720,736,757,783,799,820 +0400_00436 10,11,12,13,19,20,21,22,179,182,284,285,287,333,340,342,345,347,348,353,367,368,375,381,406,421,441,444,453,564,568,583,611,615,638,640,662,663,680,681,682,690,691,701,702 +0400_00437 10,11,12,15,16,17,19,20,179,180,181,182,186,188,189,193,256,257,258,259,260,284,285,286,287,300,333,334,341,345,352,353,356,357,358,359,360,371,372,375,376,377,378,379,380,382,385,387,388,389,390,391,393,394,397,400,401,404,417,419,421,431,432,435,438,439,440,442,443,444,447,450,451,452,454,465,471,473,483,485,486,488,489,491,494,495,496,500,503,505,507,520,521,524,525,528,531,536,537,539,540,546,547,548,550,553,554,556,557,561,565,570,571,573,577,578,579,581,583,585,586,593,594,596,597,600,601,602,603,604,608,609,612,614,619,622,625,629,634,635,637,641,646,648,651,655,657,658,661,665,666,669,674,675,678,679,680,684,689,697,709,710,711,713,717,738,756,771,780,801,819,834 +0400_00438 10,11,12,13,15,16,19,20,21,34,179,180,186,187,214,219,220,256,258,284,285,286,287,294,333,334,340,341,342,345,346,347,350,352,353,354,356,357,366,367,369,371,372,375,377,378,381,382,383,384,385,391,392,406,413,417,421,431,435,438,440,441,442,444,447,450,452,453,463,465,471,477,491,496,499,501,503,508,517,521,525,532,533,534,536,538,541,542,543,546,547,549,550,553,557,565,566,567,570,571,574,575,579,580,583,585,586,587,590,593,595,596,600,601,604,605,606,607,608,609,612,614,615,616,619,620,627,629,634,635,638,641,642,646,647,652,656,657,658,659,660,661,665,666,667,669,678,679,680,681,684,685,689,690,693,697,699,705,709,710,711,715,768,778,831 +0400_00439 10,11,12,13,15,16,19,20,21,179,180,186,187,256,258,284,285,286,287,333,334,335,336,342,345,346,352,353,356,357,366,367,371,372,375,382,383,385,391,392,406,417,420,430,431,435,442,447,471,477,491,499,517,521,525,541,542,543,545,549,553,557,565,566,568,569,571,574,575,579,583,585,590,593,595,596,600,604,605,607,608,609,614,619,620,627,631,635,638,641,642,652,656,657,661,663,665,667,669,677,678,679,680,681,684,689,690,692,697,698,699,700,703,709,710,711,712,713,715,736,762,778,799,825 +0400_00440 10,11,12,19,20,21,284,285,287,333,334,336,342,345,347,353,367,375,381,406,421,433,441,444,453,463,536,538,580,582,589,606,615,638,643,682,687,688,709 +0400_00441 10,11,12,19,20,21,284,285,287,309,333,345,353,381,407,421,441,444,453,536,580,583,618,638,680,681,685,689,690,693,697,699,705 +0400_00442 10,11,12,15,19,20,144,146,147,179,180,256,257,258,284,285,286,287,300,309,333,334,341,345,346,352,353,356,357,358,359,366,371,372,373,374,377,378,381,385,386,387,388,391,393,394,397,400,401,404,407,417,419,421,431,432,435,436,438,441,442,443,444,446,447,448,450,453,454,465,471,473,483,491,492,496,503,507,517,521,522,524,525,528,529,531,539,540,541,546,547,550,553,554,556,557,565,571,574,577,578,579,583,585,586,593,596,600,601,604,608,609,614,619,620,629,634,635,641,644,657,658,661,665,666,668,669,672,673,678,679,680,684,689,697,698,709,710,711,713,759,822 +0400_00443 10,11,12,13,15,16,19,20,21,179,180,184,185,186,187,193,256,258,284,285,286,287,300,302,333,334,336,341,345,346,347,352,353,356,357,366,367,371,372,375,377,378,381,385,391,392,393,394,396,402,406,417,421,424,431,435,438,441,442,444,447,450,453,455,456,465,471,491,503,515,517,521,525,536,541,546,547,550,553,554,557,559,565,567,571,574,579,580,583,585,593,595,596,600,601,604,608,609,614,615,616,619,620,629,634,635,638,641,644,657,660,661,665,666,667,669,672,674,678,679,680,681,684,685,689,690,691,693,694,695,697,698,699,701,705,709,710,711,713,738,801 +0400_00444 10,11,12,15,19,34,35,144,147,284,285,286,287,294,300,333,345,350,352,353,354,369,394,421,440,444,452,536,580,583,593,644,680,684,685,689,693,697,705 +0400_00445 10,11,12,19,20,21,284,285,287,333,345,347,353,367,375,381,406,421,441,444,453,536,580,615,638,682,687,688 +0400_00446 10,11,12,13,19,20,144,145,179,180,183,186,187,193,256,284,285,287,309,333,334,335,336,340,342,345,347,353,356,357,367,371,372,375,382,383,385,407,417,431,435,442,447,471,491,499,517,521,525,542,543,549,553,557,565,568,571,572,574,575,579,583,585,591,596,600,604,607,609,618,619,620,635,638,641,642,652,656,661,664,665,668,669,678,679,680,681,689,690,691,697,698,699,700,709,710,711,712,713,715,736,756,777,778,798,799,819,841,861,862,867 +0400_00447 10,11,12,15,19,20,144,146,147,179,180,256,257,258,284,285,286,287,300,309,333,334,341,345,346,352,353,356,357,358,359,366,371,372,373,374,377,378,381,385,386,387,388,391,393,394,397,400,401,404,407,417,419,421,431,432,435,436,438,441,442,443,444,446,447,448,450,453,454,465,471,473,483,491,492,496,503,507,517,521,522,524,525,528,529,531,536,539,540,541,546,547,550,553,556,557,565,571,577,578,579,580,583,585,586,593,596,600,601,604,608,609,614,618,619,629,634,635,638,641,644,657,658,661,665,666,669,678,679,680,681,684,685,689,690,692,693,696,697,698,699,700,703,705,709,710,711,713,759,822 +0400_00448 10,11,12,15,19,20,21,284,285,286,287,333,340,342,345,346,347,352,353,366,367,375,381,391,392,406,421,441,444,453,536,541,567,580,582,583,593,614,615,616,638,640,643,660,680,681,683,685,686,689,690,693,697,699,705 +0400_00449 10,11,12,13,15,16,19,20,21,144,146,147,179,180,284,285,286,287,300,309,333,334,336,339,341,345,346,347,352,353,366,367,375,381,391,392,393,394,406,407,421,440,441,444,452,453,529,536,537,541,567,570,580,583,593,603,612,614,615,616,618,638,644,646,647,657,660,680,681,684,685,689,690,692,693,696,697,699,703,704,705,708,709,710,711,822 +0400_00450 10,11,12,15,144,146,147,179,180,256,257,258,284,285,286,300,333,334,341,345,346,352,356,357,358,359,366,371,372,373,374,377,378,385,386,387,388,391,393,394,397,400,401,404,417,419,431,432,435,436,438,442,443,446,447,448,450,454,465,471,473,483,491,492,496,503,507,517,521,522,524,525,528,529,531,539,540,541,546,547,550,553,556,557,565,571,577,578,579,583,585,586,593,596,600,601,604,608,609,614,619,629,634,635,641,644,657,658,661,665,666,669,678,679,680,684,689,697,709,710,711,759,822 +0400_00451 10,11,12,13,15,19,179,180,186,187,256,258,284,285,286,287,300,333,334,340,342,345,346,347,352,353,356,357,366,367,371,372,375,382,383,385,391,393,394,406,417,431,435,442,447,471,477,491,499,517,521,525,529,541,542,543,549,553,557,565,566,571,574,575,579,583,585,590,593,595,596,600,604,605,607,609,614,615,619,620,621,627,633,635,638,639,641,642,644,652,656,661,665,667,669,678,679,680,681,684,689,690,697,699,709,710,711,757,820 +0400_00452 10,11,12,13,15,16,179,180,186,187,214,219,220,256,258,284,285,286,333,334,341,345,346,352,356,357,366,371,372,375,377,378,385,391,392,417,431,435,438,442,447,450,465,471,491,496,503,517,521,525,541,546,547,550,553,557,565,571,578,579,583,585,586,593,594,596,600,601,604,608,609,614,619,629,634,635,641,657,658,661,665,666,669,678,679,680,684,689,697,698,709,710,711,759,822 +0400_00453 10,11,12,13,15,19,179,180,181,182,186,187,193,256,284,285,286,287,309,333,334,336,338,342,345,346,352,353,356,357,366,371,372,385,391,392,407,417,431,435,442,447,471,491,517,521,525,541,549,553,557,565,571,574,575,579,583,585,593,596,600,604,609,614,618,619,620,635,638,639,641,642,656,657,661,665,668,669,678,679,680,681,684,689,690,697,698,699,709,710,711,713 +0400_00454 10,11,12,13,14,15,19,20,21,22,179,182,186,189,284,285,286,287,309,333,334,336,338,339,340,341,342,345,346,347,348,352,353,366,367,368,375,381,391,392,406,407,421,433,441,444,453,536,541,564,567,568,572,580,582,583,593,611,614,615,618,638,639,640,643,660,662,663,664,680,681,682,685,687,689,690,691,693,694,697,698,699,700,701,702,705,706,709,710,711 +0400_00455 10,11,12,15,19,20,144,146,147,179,180,256,257,258,284,285,286,287,300,333,334,341,345,346,352,353,356,357,358,359,366,367,371,372,373,374,375,377,378,381,385,386,387,388,391,393,394,397,400,401,404,406,417,419,421,431,432,435,436,438,441,442,443,444,446,447,448,450,453,454,465,471,473,483,491,492,496,503,507,517,521,522,524,525,528,529,531,536,539,540,541,546,547,550,553,556,557,565,571,577,578,579,580,583,585,586,593,596,598,600,601,604,608,609,614,619,629,634,635,638,641,642,644,656,657,658,661,665,666,669,678,679,680,681,683,684,685,686,689,690,692,693,696,697,698,699,703,704,705,708,709,710,711,713,759,822 +0400_00456 10,11,12,13,15,179,180,186,187,214,218,256,258,284,285,286,333,334,345,346,352,356,357,366,371,372,375,385,391,392,417,431,435,442,447,471,491,517,521,525,541,553,557,565,571,579,583,585,596,600,604,609,614,619,635,641,661,665,669,678,679,680,689,697,698,709,710,711,713,756,819 +0400_00457 10,11,12,13,19,20,21,144,145,179,180,183,186,187,193,284,285,287,309,333,334,335,336,338,342,345,347,353,367,375,407,417,421,431,433,435,442,444,447,463,491,525,536,538,554,557,572,580,583,600,618,638,640,641,661,672,679,680,681,685,687,689,690,693,695,697,698,699,700,705,707,709,710,711,712,713,777,798,819,840,841,861,862 +0400_00458 10,11,12,13,15,16,19,20,21,34,284,285,286,287,294,300,309,333,339,341,345,346,350,352,353,354,366,369,375,381,391,393,394,407,413,421,440,441,444,452,453,508,529,536,537,541,567,570,580,583,587,593,603,612,614,618,638,644,646,647,657,659,660,680,681,684,685,686,692,694,695,696,703 +0400_00459 10,11,12,19,20,179,180,256,284,285,287,309,333,334,345,353,356,357,371,372,381,385,407,417,421,431,435,441,442,444,447,453,471,491,517,521,525,553,554,557,565,571,574,579,583,585,596,600,604,609,619,620,635,641,661,665,668,669,672,673,678,679,680,689,709,710,711 +0400_00460 10,11,12,15,19,20,144,146,147,179,180,256,257,258,284,285,286,287,300,309,333,334,341,345,346,352,353,356,357,358,359,366,371,372,373,374,377,378,381,385,386,387,388,391,393,394,397,400,401,404,407,417,419,421,431,432,435,436,438,441,442,443,444,446,447,448,450,453,454,465,471,473,483,491,492,496,503,507,517,521,522,524,525,528,529,531,536,539,540,541,546,547,550,553,556,557,565,571,577,578,579,580,583,585,586,593,596,600,601,604,608,609,614,618,619,629,634,635,638,641,644,657,658,661,665,666,669,678,679,680,681,684,685,689,690,693,697,698,699,700,705,709,710,711,713,759,822 +0400_00461 10,11,12,19,20,21,284,285,287,309,333,345,353,381,407,421,441,444,453,536,580,583,618,638,680,681,685,689,690,693,697,699,705 +0400_00462 10,11,12,19,20,179,180,256,284,285,287,309,333,334,345,353,356,357,371,372,381,385,407,417,421,431,435,441,442,444,447,453,471,491,517,521,525,536,553,557,565,571,579,580,583,585,596,600,604,609,618,619,635,638,641,661,665,669,678,679,680,681,685,689,690,693,697,698,699,705,709,710,711 +0400_00463 10,11,12,19,20,179,180,256,284,285,287,333,334,342,345,347,353,356,357,367,371,372,375,382,383,385,406,417,421,431,435,437,442,444,447,449,471,477,491,499,517,521,525,542,543,549,553,554,557,565,566,571,574,575,579,583,585,590,595,596,600,604,605,607,609,619,620,627,635,638,641,642,652,656,661,665,667,669,672,673,678,679,680,681,689,690,699,709,710,711,757,820 +0400_00464 10,11,12,13,19,20,21,144,145,179,180,183,186,187,193,284,285,287,309,333,334,335,336,338,340,342,345,347,353,367,375,407,417,421,431,433,435,442,444,447,463,491,525,536,538,554,557,572,580,583,600,618,638,640,641,661,672,679,680,681,682,685,689,690,693,694,697,698,699,700,705,706,709,710,711,712,713,777,778,798,799,819,820,840,841,861,862 +0400_00465 10,11,12,19,20,284,285,287,309,333,345,347,353,367,381,407,421,441,444,453,536,572,580,583,618,638,680,681,685,689,690,693,697,699,705 +0400_00466 10,11,12,15,16,19,20,34,179,180,256,284,285,286,287,294,300,306,333,334,345,346,352,354,356,357,366,371,372,375,376,384,385,391,393,394,415,417,421,431,435,442,447,452,458,460,466,471,484,491,517,521,525,529,532,533,541,553,557,561,565,571,579,583,585,593,596,600,604,609,614,619,635,641,644,646,647,655,661,665,669,678,679,680,689,709,710,711,716,779 +0400_00467 10,11,12,15,16,19,20,144,146,147,179,180,256,257,258,284,285,286,287,333,334,339,341,345,346,347,352,353,356,357,358,359,366,367,371,372,373,374,375,376,377,380,381,385,388,390,391,392,397,398,404,406,417,419,421,431,432,435,436,438,441,442,443,444,446,447,448,450,451,453,454,462,465,471,473,483,485,486,488,491,492,494,495,496,500,503,505,507,517,520,521,522,524,525,536,537,539,540,541,546,547,548,549,550,553,554,557,561,565,567,570,571,573,574,579,581,583,585,586,593,595,596,597,600,603,604,605,608,609,612,614,615,616,619,625,629,634,635,637,639,641,655,657,658,660,661,665,667,669,673,674,675,678,679,680,684,689,697,709,710,711 +0400_00468 10,11,12,19,20,284,285,287,309,333,340,342,345,347,353,367,375,381,407,421,441,444,453,463,536,538,568,572,580,583,618,638,664,680,681,685,689,690,693,697,699,705 +0400_00469 10,11,12,13,15,16,34,35,179,180,181,182,184,185,186,187,193,200,256,258,284,285,286,294,333,339,341,345,346,352,354,356,366,369,371,372,375,377,378,384,385,391,392,413,417,435,438,442,447,450,465,471,491,496,501,503,508,517,521,525,532,533,534,541,546,547,550,553,557,565,571,578,579,583,585,586,587,593,594,596,600,601,604,608,609,614,619,629,630,634,635,641,657,658,659,661,665,666,669,678,679,680,684,689,725,747,768,788,810,831 +0400_00470 10,11,12,15,19,20,144,146,147,179,180,256,257,258,284,285,286,287,300,333,334,341,345,346,347,352,353,356,357,358,359,366,367,371,372,373,374,375,377,378,381,385,386,387,388,391,393,394,397,400,401,404,406,417,419,421,431,432,435,436,438,441,442,443,444,446,447,448,450,453,454,465,471,473,483,491,492,496,503,507,517,521,522,524,525,528,529,531,536,539,540,541,546,547,550,553,556,557,565,571,577,578,579,580,583,585,586,593,596,598,600,601,604,608,609,614,615,619,629,634,635,638,641,642,644,656,657,658,661,665,666,669,678,679,680,681,683,684,685,686,689,690,692,693,696,697,698,699,703,704,705,708,709,710,711,713,759,822 +0400_00471 10,11,12,15,19,20,284,285,286,287,300,309,333,345,346,352,353,366,375,381,391,393,394,407,421,440,441,444,452,453,529,536,537,541,567,580,583,593,603,614,644,646,647,657,660,680,684,685,689,693,697,705 +0400_00472 10,11,12,13,15,19,20,21,284,285,286,287,333,340,342,345,346,347,352,353,366,367,375,381,391,392,406,421,441,444,453,536,541,567,580,582,583,593,614,615,616,638,640,643,660,680,681,683,685,686,689,690,693,697,699,705 +0400_00473 10,11,12,19,20,179,180,256,284,285,287,309,333,334,342,345,347,353,356,357,367,371,372,375,381,382,383,385,406,407,417,421,431,435,441,442,444,447,453,471,491,494,499,517,521,525,536,542,543,549,553,554,557,565,571,574,575,579,580,583,585,591,595,596,598,600,604,605,607,609,615,618,619,620,624,635,638,641,642,652,656,661,665,667,668,669,672,673,678,679,680,681,685,689,690,691,693,694,699,701,702,705,706,709,710,711,715,778 +0400_00474 10,11,12,13,15,16,19,20,21,179,180,184,185,186,256,284,285,286,287,300,302,333,334,336,341,345,352,353,356,357,367,371,372,375,377,378,381,385,391,393,394,396,402,406,417,421,424,431,435,438,441,442,444,447,450,453,455,456,465,471,491,503,515,517,521,525,536,546,547,550,553,554,557,559,565,571,574,579,580,583,585,593,595,596,600,601,604,608,609,619,620,634,635,638,641,644,657,661,665,666,667,669,672,674,678,679,680,681,684,685,689,690,691,692,693,694,695,696,697,698,699,701,704,705,708,709,710,711,713,759,822 +0400_00475 10,11,12,19,20,179,180,256,284,285,287,309,333,334,342,345,353,356,357,371,372,375,381,382,383,385,407,417,421,431,435,441,442,444,447,453,471,491,494,499,517,521,525,536,542,549,553,554,557,565,571,574,575,576,579,580,582,583,585,591,596,598,600,604,607,609,618,619,620,624,626,635,638,640,641,642,643,652,656,661,665,668,669,672,673,678,679,680,681,685,689,690,693,698,699,705,709,710,711,735,757,798,820 +0400_00476 10,11,12,13,19,20,21,144,145,179,180,183,186,187,193,284,285,287,309,333,334,335,336,340,342,345,347,353,367,375,407,417,421,431,433,435,442,444,447,463,491,525,536,538,554,557,572,580,583,600,618,638,641,661,672,679,680,681,685,689,690,693,694,697,698,699,700,705,706,709,710,711,712,713,777,778,798,799,819,820,840,861 +0400_00477 10,11,12,13,19,20,21,144,145,179,180,183,186,187,193,284,285,287,309,333,334,335,336,338,340,342,345,347,353,367,375,381,406,407,417,421,431,433,435,441,442,444,447,453,463,491,525,536,538,554,557,572,580,583,600,606,615,618,638,640,641,661,672,679,680,681,682,685,689,690,693,694,697,698,699,700,705,706,709,710,711,712,713,777,778,798,799,819,820,840,841,861,862 +0400_00478 10,11,12,13,19,20,21,144,145,179,180,183,186,187,193,284,285,287,309,333,334,335,336,338,342,345,347,353,367,375,407,417,421,431,433,435,442,444,447,463,491,525,536,538,554,557,572,580,583,600,618,638,640,641,661,672,679,680,681,685,689,690,693,697,698,699,700,705,709,710,711,712,713,777,798,819,840,841,861,862 +0400_00479 10,11,12,19,20,21,179,180,186,187,256,258,284,285,287,333,334,342,345,353,356,357,371,372,375,381,382,383,385,386,406,417,421,431,435,441,442,444,447,453,471,477,491,499,517,521,525,542,543,549,553,557,565,566,571,574,575,579,583,585,590,595,596,600,604,605,607,609,615,619,620,621,623,627,633,635,638,641,642,652,656,661,665,667,669,678,679,680,681,682,689,690,697,698,699,700,709,710,711,713,714,720,735,736,756,757,777,783,798,799,819,820 +0400_00480 10,11,12,13,19,20,179,180,186,187,256,258,284,285,287,309,333,334,336,342,345,353,356,357,371,372,375,381,385,407,417,421,431,433,435,441,442,444,447,453,471,491,494,517,521,525,536,553,554,557,565,571,579,580,583,585,596,598,600,604,609,618,619,624,635,638,641,642,656,661,665,669,672,673,678,679,680,681,685,689,690,693,697,698,699,700,705,709,710,711,713,735,798 diff --git a/processed_data/0400/0400_fingerprints_pubchem_isomeric_success.tsv b/processed_data/0400/0400_fingerprints_pubchem_isomeric_success.tsv new file mode 100644 index 000000000..4b1244d96 --- /dev/null +++ b/processed_data/0400/0400_fingerprints_pubchem_isomeric_success.tsv @@ -0,0 +1,481 @@ +id bits.on +0400_00001 10,11,12,15,16,144,146,147,179,181,182,256,257,284,285,286,333,334,339,341,345,346,352,356,357,359,366,371,372,373,374,375,377,385,388,391,392,397,404,417,419,431,435,436,442,443,446,447,448,450,454,465,471,473,483,491,492,496,503,507,517,521,522,524,525,531,539,540,541,546,547,550,553,556,557,565,571,577,578,579,583,585,586,593,594,596,600,601,604,608,609,614,619,629,634,635,641,657,658,661,665,666,669,678,679,680,684,689,697,709,710,711 +0400_00002 10,11,12,15,16,17,284,285,286,300,333,345,346,352,366,391,393,394,529,541,593,594,614,644,657 +0400_00003 10,11,15,16,284,285,286,300,333,345,346,352,366,391,393,394,529,541,594,614,644,657 +0400_00004 10,11,15,16,284,285,286,300,333,345,346,352,366,391,393,394,529,541,593,594,614,644,657 +0400_00005 10,11,12,15,16,17,19,284,285,286,287,300,333,345,346,352,353,366,375,391,393,394,421,440,444,452,529,541,593,594,614,644,646,647,657 +0400_00006 10,15,16,284,285,286,300,333,345,346,352,366,394,529,594,644 +0400_00007 10,11,15,16,144,146,147,256,257,284,285,286,300,333,341,345,346,352,356,358,359,366,371,373,374,376,377,380,388,390,391,393,394,397,400,401,404,417,419,432,436,438,442,443,446,447,448,450,451,454,473,483,485,486,488,489,491,492,496,500,503,505,507,520,522,524,528,529,539,540,541,546,547,548,557,561,570,571,573,586,593,594,597,600,608,612,614,637,644,655,658,666,675 +0400_00008 10,11,15,16,284,285,286,300,333,345,346,352,366,394,529,593,644 +0400_00009 10,11,15,16,284,285,286,300,333,345,346,352,366,394,529,583,593,644,684 +0400_00010 10,11,15,16,144,146,147,256,257,284,285,286,300,333,341,345,346,352,356,358,359,366,371,373,374,375,376,377,380,388,390,391,392,394,397,398,404,417,419,432,436,438,442,443,446,447,448,450,451,454,473,483,485,486,488,491,492,496,500,503,505,507,520,522,524,529,539,540,541,546,547,548,557,561,570,571,573,586,593,594,597,600,608,612,614,637,644,655,658,666,675 +0400_00011 10,11,15,16,19,144,146,147,256,257,284,285,286,287,300,309,333,339,341,345,346,347,352,353,356,358,359,366,367,371,373,374,376,377,380,388,390,391,393,394,397,400,401,404,407,417,419,432,436,438,442,443,446,447,448,450,451,454,473,483,485,486,488,489,491,492,496,500,503,505,507,520,522,524,528,529,539,540,541,546,547,548,557,561,567,570,571,572,573,583,586,593,594,596,597,600,608,609,612,614,618,637,638,641,644,655,658,666,675,681,683,684,692,703 +0400_00012 10,11,15,16,19,20,284,285,286,287,300,309,333,339,340,341,342,345,346,347,352,353,366,367,381,394,407,421,441,444,453,529,536,537,567,572,580,583,593,618,638,644,680,681,683,684,685,690,691,693,694,702,706 +0400_00013 10,11,15,16,19,20,284,285,286,287,300,309,333,339,341,345,346,352,353,366,381,394,407,421,441,444,453,529,536,537,567,580,583,593,618,638,644,680,681,684,685,690,693 +0400_00014 10,11,15,16,19,20,284,285,286,287,300,309,333,339,341,345,346,352,353,366,381,394,407,421,441,444,453,529,536,537,567,580,583,593,618,638,644,681,684,685,692,696 +0400_00015 10,15,16,19,20,284,285,286,287,300,309,333,339,341,345,346,352,353,366,381,394,407,421,441,444,453,529,536,537,567,570,581,618,639,644 +0400_00016 10,11,15,16,19,20,284,285,286,287,300,309,333,339,341,345,346,352,353,366,381,394,407,421,441,444,453,529,536,537,567,580,583,593,618,638,644,681,684,685,692,696 +0400_00017 10,11,15,16,19,20,144,146,147,256,257,284,285,286,287,300,309,333,339,341,345,346,352,353,356,358,359,366,371,373,374,376,377,380,381,388,390,391,393,394,397,400,401,404,407,417,419,421,432,436,438,441,442,443,444,446,447,448,450,451,453,454,473,483,485,486,488,489,491,492,496,500,503,505,507,520,522,524,528,529,536,537,539,540,541,546,547,548,557,561,567,570,571,573,580,583,586,593,594,596,597,600,608,609,612,614,618,637,638,641,644,655,658,666,675,681,683,684,685,686,692,696,703 +0400_00018 10,11,12,15,16,17,19,20,144,146,147,256,257,284,285,286,287,300,309,333,339,341,345,346,352,353,356,358,359,366,371,373,374,376,377,380,381,388,390,391,393,394,397,400,401,404,407,417,419,421,432,436,438,440,441,442,443,444,446,447,448,450,451,452,453,454,473,483,485,486,488,489,491,492,496,500,503,505,507,520,522,524,528,529,536,537,539,540,541,546,547,548,557,561,567,570,571,573,580,581,583,586,593,594,596,597,600,603,608,609,612,614,618,637,638,641,644,646,647,655,657,658,660,666,675,681,683,684,685,686,692,696,703 +0400_00019 10,11,12,15,16,19,20,284,285,286,287,300,333,339,341,345,346,352,353,366,375,381,391,392,394,421,441,444,453,529,536,537,541,567,580,583,593,614,638,644,680,681,684,685,690,693 +0400_00020 10,11,15,16,19,20,144,146,147,256,257,284,285,286,287,300,309,333,339,341,345,346,352,353,356,358,359,366,371,373,374,375,376,377,380,381,388,390,391,392,394,397,398,404,407,417,419,421,432,436,438,441,442,443,444,446,447,448,450,451,453,454,473,483,485,486,488,491,492,496,500,503,505,507,520,522,524,529,536,537,539,540,541,546,547,548,557,561,567,570,571,573,580,583,586,593,594,596,597,600,608,609,612,614,618,637,638,641,644,655,658,666,675,681,683,684,685,686,692,696,703 +0400_00021 10,11,15,19,20,21,179,182,284,285,286,287,300,309,333,339,340,341,342,345,346,347,348,352,353,366,367,368,381,394,406,407,529,564,567,568,572,583,593,615,616,618,638,639,640,644,662,663,664,680,681,682,683,684,690,691,692,702,704 +0400_00022 10,11,15,19,20,21,179,182,284,285,286,287,300,309,333,339,340,341,342,345,346,347,348,352,353,366,367,368,381,394,406,407,529,564,567,568,572,583,593,615,616,618,638,639,640,644,662,663,664,680,681,682,683,684,690,691,692,702,704 +0400_00023 10,11,15,19,20,21,179,182,284,285,286,287,300,309,333,339,340,341,342,345,346,347,348,352,353,366,367,368,381,394,406,407,529,564,567,568,572,583,593,615,616,618,638,639,640,644,662,663,664,680,681,682,683,684,690,691,692,702,704 +0400_00024 10,11,15,16,17,19,20,284,285,286,287,300,309,333,339,341,345,346,352,353,366,376,381,391,394,407,419,421,441,444,451,453,454,488,529,536,537,567,580,583,593,618,638,644,681,684,685,692,696 +0400_00025 10,11,15,16,19,20,21,284,285,286,287,300,309,333,339,341,345,346,352,353,366,381,394,407,421,441,444,453,529,536,537,567,580,583,593,618,638,644,680,681,684,685,689,690,693,699,705 +0400_00026 10,11,15,16,19,20,34,284,285,286,287,294,300,309,333,339,341,345,346,350,352,353,354,366,369,381,391,393,394,407,414,421,440,441,444,452,453,529,536,537,541,567,570,603,612,614,644,646,647,657,660 +0400_00027 10,11,15,19,20,284,285,286,287,300,309,345,346,347,352,353,366,367,391,393,394,407,529,541,567,572,644,657,660 +0400_00028 10,15,19,20,284,285,286,287,300,309,333,345,346,352,353,366,381,394,407,421,441,444,453,529,536,581,618,639,644 +0400_00029 10,11,15,16,19,20,34,284,285,286,287,294,300,306,309,333,339,341,345,346,350,352,353,354,366,369,375,381,394,407,413,415,421,441,444,453,458,466,508,529,536,537,567,580,587,618,638,644 +0400_00030 10,11,15,16,19,20,284,285,286,287,300,309,345,346,352,353,366,381,391,393,394,407,421,440,441,444,452,453,529,537,541,567,570,603,612,644,646,647,657,660 +0400_00031 10,11,15,19,20,21,22,31,179,182,284,285,286,287,300,309,315,333,339,340,341,342,345,346,347,348,352,353,366,367,368,381,394,406,407,408,412,426,457,529,564,567,568,572,583,593,615,616,618,638,639,640,644,662,663,664,680,681,682,683,684,690,691,692,702,704 +0400_00032 10,11,15,19,284,285,286,287,309,345,346,347,352,353,366,367,375,391,392,407,541,567,572,660 +0400_00033 10,15,19,20,31,284,285,286,293,300,309,315,345,346,349,352,366,394,412,426,457,529,644 +0400_00034 10,11,15,16,19,20,21,34,35,284,285,286,287,294,300,309,333,339,341,345,346,350,352,353,354,366,369,381,394,407,421,441,444,453,529,536,537,567,618,644 +0400_00035 10,11,15,16,17,19,20,284,285,286,287,300,309,333,339,341,345,346,352,353,366,376,381,391,394,407,419,421,441,444,451,453,454,488,529,536,537,567,580,583,593,618,638,644,680,681,684,685,690,693 +0400_00036 10,11,15,16,19,20,21,34,284,285,286,287,294,300,309,333,339,341,345,346,350,352,353,354,366,369,381,394,407,413,421,441,444,453,508,529,536,537,567,580,587,618,638,644,659 +0400_00037 10,11,12,15,16,19,20,179,181,182,256,257,284,285,286,287,300,309,333,334,341,342,345,346,347,352,353,356,357,358,359,366,367,371,373,374,375,377,382,383,385,388,391,394,397,404,407,417,419,431,432,436,438,442,443,446,447,448,450,454,462,465,471,473,483,491,492,496,498,499,507,521,522,524,525,529,531,539,540,541,542,544,546,549,550,553,556,557,565,567,571,572,574,575,578,579,583,585,586,588,591,593,596,600,601,604,607,608,609,614,618,619,620,629,634,635,638,639,641,642,652,656,657,658,660,661,665,666,668,669,678,679,680,681,682,683,684,690,692,703,704,709,710,711,713 +0400_00038 10,15,19,20,284,285,286,287,300,309,333,339,341,345,346,347,352,353,366,367,381,394,407,421,441,444,453,529,536,537,567,572,582,618,640,643,644 +0400_00039 10,11,15,19,20,21,284,285,286,287,300,309,333,339,340,341,342,345,346,347,352,353,366,367,381,394,407,421,441,444,453,529,536,537,567,568,572,580,582,583,593,618,638,639,640,643,644,664,680,681,682,683,684,685,687,690,691,692,693,694,702,704,706 +0400_00040 10,15,19,20,284,285,286,287,300,309,345,346,352,353,366,375,381,391,393,394,407,421,441,444,453,529,537,541,567,603,660 +0400_00041 10,11,15,16,19,20,284,285,286,287,300,309,333,339,341,345,346,352,353,366,381,394,407,421,440,441,444,452,453,529,536,537,567,580,581,593,594,618,638,644,683,686,687,688 +0400_00042 10,11,15,19,20,21,22,34,179,182,284,285,286,287,300,309,333,339,340,341,342,345,346,347,348,352,353,366,367,368,381,394,406,407,409,459,460,529,564,567,568,572,583,593,615,616,618,638,639,640,644,662,663,664,680,681,682,683,684,690,691,692,702,704 +0400_00043 10,15,19,20,21,31,284,285,286,287,300,309,315,345,346,347,352,353,366,367,394,408,412,426,457,529,567,644 +0400_00044 10,11,19,20,21,179,180,284,285,287,309,333,340,342,345,347,353,367,407,568,572,583,618,638,640,664,680,681,682,690,691,702,783,804,825 +0400_00045 10,15,19,20,34,284,285,286,294,300,309,345,346,350,352,354,366,369,394,409,415,458,459,466,529,644 +0400_00046 10,11,15,19,20,21,31,284,285,286,287,309,315,345,346,347,352,353,366,367,375,391,392,408,412,426,457,541,567,660 +0400_00047 10,11,15,16,19,20,284,285,286,287,300,309,333,339,341,345,346,352,353,366,381,394,407,421,440,441,444,452,453,529,536,537,567,580,583,593,618,638,644,681,684,685,686,692,694,695,696 +0400_00048 10,15,19,20,284,285,286,287,300,309,333,339,341,345,346,352,353,366,375,381,394,407,421,441,444,453,529,536,537,567,618,644 +0400_00049 10,11,15,19,20,21,284,285,286,287,300,309,333,339,341,345,346,352,353,366,381,394,407,421,441,444,453,529,536,537,567,580,581,618,638,639,644,682,687,688 +0400_00050 10,15,19,20,34,284,285,286,294,300,309,345,346,350,352,354,366,369,394,409,415,458,459,460,466,529,644 +0400_00051 10,15,19,20,284,285,286,287,300,309,333,339,341,345,346,352,353,366,375,381,394,407,421,441,444,453,529,536,537,567,618,644 +0400_00052 10,11,15,19,20,144,146,147,284,285,286,287,300,309,333,339,340,341,342,345,346,347,352,353,366,367,381,391,393,394,407,421,441,444,453,529,536,537,541,567,572,580,583,593,603,614,618,638,639,644,657,660,681,682,684,685,687,692,696 +0400_00053 10,11,15,19,20,284,285,286,287,300,309,333,339,340,341,342,345,346,347,352,353,366,367,375,381,394,407,421,441,444,453,529,536,537,567,572,580,582,618,638,640,643,644 +0400_00054 10,11,15,19,20,284,285,286,287,300,309,333,339,341,345,346,347,352,353,366,367,381,394,407,421,441,444,453,529,536,537,567,572,580,618,638,639,644,682,687 +0400_00055 10,11,15,19,20,284,285,286,287,309,333,340,342,345,346,347,352,353,366,367,375,381,391,392,407,421,441,444,453,536,541,567,572,580,582,593,614,618,638,640,643,660,683,686 +0400_00056 10,15,19,20,21,284,285,286,287,300,309,333,339,341,345,346,352,353,366,381,394,407,421,441,444,453,529,536,537,567,582,589,618,640,643 +0400_00057 1,2,10,11,15,19,20,284,285,286,287,309,333,340,342,345,346,347,352,353,366,367,375,381,391,392,407,421,441,444,453,536,541,567,572,580,582,593,614,618,638,640,643,660,683,686 +0400_00058 10,11,15,16,19,179,181,182,256,257,284,285,286,287,300,333,334,345,346,352,353,356,357,359,366,371,372,373,374,375,377,385,388,391,392,394,397,398,404,417,419,421,431,435,436,440,442,443,444,446,447,448,450,452,454,465,471,473,483,491,492,494,496,503,507,517,521,522,524,525,531,536,539,540,541,546,547,550,553,554,556,557,565,571,577,578,579,580,581,583,585,586,593,594,596,598,600,601,604,608,609,614,619,624,625,629,634,635,641,657,658,661,665,666,669,672,673,674,678,679,684,685,696,709,710 +0400_00059 10,11,15,19,20,284,285,286,287,300,309,333,339,340,341,342,345,346,347,352,353,366,367,375,381,394,407,421,441,444,453,529,536,537,567,572,580,582,618,638,640,643,644 +0400_00060 10,15,19,20,21,31,284,285,286,287,300,309,315,333,339,341,345,346,347,352,353,366,367,381,394,407,408,412,421,426,441,444,453,457,529,536,537,567,582,618,640,643,644 +0400_00061 10,15,16,19,20,284,285,286,287,300,309,345,346,352,353,366,376,381,391,394,407,419,421,441,444,451,453,454,488,537,567 +0400_00062 10,11,15,19,20,284,285,286,287,300,309,333,345,346,352,353,366,381,394,407,421,441,444,453,529,536,580,593,618,638,644,683,686 +0400_00063 10,11,12,15,16,17,19,20,21,31,34,144,146,147,179,181,182,256,257,258,259,284,285,286,287,294,300,309,315,333,334,341,345,346,347,352,353,354,356,357,358,359,360,366,367,369,371,373,374,375,376,377,379,380,384,385,388,390,391,392,394,397,398,404,408,412,413,417,419,422,426,431,432,436,438,439,442,443,446,447,448,450,451,454,457,465,473,474,475,476,481,483,485,488,490,491,492,496,501,505,507,508,509,520,522,524,525,531,532,534,539,540,541,546,550,556,557,561,571,573,577,583,586,587,593,594,597,600,602,614,622,629,635,637,638,642,655,656,657,658,661,666,669,675,679,681,683 +0400_00064 10,11,15,19,20,144,146,147,284,285,286,287,300,309,333,339,340,341,342,345,346,347,352,353,366,367,381,391,393,394,407,421,441,444,453,529,536,537,541,567,572,580,583,593,603,614,618,638,639,644,657,660,681,682,684,685,687,692,696 +0400_00065 10,11,12,15,19,20,21,31,284,285,286,287,309,315,333,340,342,345,346,347,352,353,366,367,375,391,392,407,408,412,426,457,541,567,568,572,618,640,660,664 +0400_00066 10,11,15,19,20,21,284,285,286,287,300,309,333,339,341,345,346,352,353,366,381,394,407,421,441,444,453,529,536,537,567,580,583,593,618,638,644,681,683,685,686,691,694,695 +0400_00067 10,11,15,19,20,21,284,285,286,287,309,345,346,347,352,353,366,367,381,391,392,407,421,441,444,453,537,541,567,572,603,657,660 +0400_00068 10,11,15,16,19,20,284,285,286,287,300,309,333,339,341,345,346,352,353,366,376,381,391,393,394,407,421,441,444,452,453,529,536,537,541,561,567,580,583,593,614,618,638,644,646,647,655,681,684,685,692,696,703 +0400_00069 10,15,19,284,286,302,366,375,391,392,396,541 +0400_00070 10,11,19,20,21,179,182,284,285,287,309,333,340,342,345,347,348,353,367,368,381,406,407,564,568,572,583,615,618,638,640,662,663,664,680,681,682,690,691,702 +0400_00071 10,15,19,20,21,34,284,285,286,287,294,300,309,333,339,341,345,346,350,352,353,354,366,369,381,394,407,409,415,421,441,444,453,458,459,466,529,536,537,567,618,644 +0400_00072 10,11,15,19,20,284,285,286,287,300,309,333,342,345,346,352,353,366,381,394,407,421,433,441,444,453,529,536,537,580,583,593,618,638,681,684,685,687,688,692,696 +0400_00073 10,11,15,19,20,284,285,286,287,309,345,346,352,353,366,375,381,391,392,407,421,441,444,453,537,541,567,603,660 +0400_00074 10,11,15,16,19,144,146,147,284,285,286,287,300,345,346,352,353,366,375,376,391,392,393,394,419,421,440,444,451,452,489,520,537,541,561,570,597,603,612,637,644,648,655 +0400_00075 10,11,19,20,21,284,285,287,309,333,340,342,345,347,353,367,407,568,572,583,618,638,640,664,680,681,682,690,691,702 +0400_00076 10,11,19,20,21,179,182,284,285,287,309,333,340,342,345,347,348,353,367,368,381,406,407,564,568,572,583,615,618,638,640,662,663,664,680,681,682,690,691,702 +0400_00077 10,11,15,19,20,21,284,285,286,287,300,309,333,339,341,345,346,352,353,366,375,381,391,393,394,407,421,441,444,453,529,536,537,541,567,580,581,603,614,618,638,639,644,660,682,687,688 +0400_00078 10,15,19,20,21,34,284,285,286,287,294,300,309,333,339,341,345,346,350,352,353,354,366,369,381,394,407,409,415,421,441,444,453,458,459,460,466,529,536,537,567,618,644 +0400_00079 10,15,16,284,286,300,366,375,376,391,394,419,451,454,488 +0400_00080 10,11,19,20,21,22,31,179,182,284,285,287,309,315,333,340,342,345,347,348,353,367,368,381,406,407,408,412,426,457,564,568,572,583,615,618,638,640,662,663,664,680,681,682,690,691,702 +0400_00081 10,11,15,16,17,19,20,21,284,285,286,287,300,309,345,346,352,353,366,376,381,391,393,394,407,421,441,444,452,453,529,537,541,561,567,603,637,646,647,648,655,660 +0400_00082 1,10,11,19,20,21,179,182,284,285,287,309,333,340,342,345,347,348,353,367,368,381,406,407,564,568,572,583,615,618,638,640,662,663,664,680,681,682,690,691,702 +0400_00083 10,11,19,20,21,22,31,144,147,284,285,287,309,315,333,340,342,345,347,348,353,367,368,381,406,407,408,412,426,457,564,568,572,583,615,618,638,640,662,663,664,681,682,691 +0400_00084 10,11,15,19,20,116,117,284,285,286,287,300,309,333,334,337,341,345,352,353,381,394,407,421,441,444,453,536,537,567,580,618,638,644 +0400_00085 10,11,19,20,21,284,285,287,309,333,340,342,345,347,353,367,407,568,572,583,618,638,640,664,681,682,691 +0400_00086 10,19,20,284,285,287,309,333,345,347,353,367,381,407,421,441,444,453,536,572,582,618,640,643 +0400_00087 10,11,19,20,21,22,31,179,182,284,285,287,309,315,333,340,342,345,347,348,353,367,368,381,406,407,408,412,426,457,564,568,572,583,615,618,638,640,662,663,664,680,681,682,690,691,702 +0400_00088 10,11,19,20,21,284,285,287,309,333,340,342,345,347,353,367,407,568,572,583,618,638,640,664,681,682,691 +0400_00089 10,11,15,16,19,179,181,182,256,257,284,285,286,287,300,333,345,346,352,356,359,366,371,372,373,374,376,377,379,380,385,388,390,391,393,394,397,400,401,404,417,419,421,435,436,439,442,443,446,447,448,450,451,452,454,465,473,483,485,488,489,492,496,503,505,507,517,520,522,524,528,531,539,540,541,546,547,550,556,561,573,577,586,594,597,602,614,622,629,637,644,646,647,648,655,658,675 +0400_00090 10,11,19,20,21,22,31,179,182,284,285,287,309,315,333,340,342,345,347,348,353,367,368,381,406,407,408,412,426,457,564,568,572,583,615,618,638,640,662,663,664,680,681,682,690,691,702 +0400_00091 10,11,19,20,21,284,285,287,309,333,340,342,345,347,353,367,407,568,572,583,618,638,640,664,680,681,682,690,691,702 +0400_00092 10,11,19,20,21,284,285,287,309,333,340,342,345,347,353,367,407,568,572,618,638,640,664,682 +0400_00093 10,11,19,20,21,284,285,287,309,333,340,342,345,347,353,367,407,568,572,583,618,638,640,664,681,682,691 +0400_00094 10,11,19,20,21,284,285,287,309,333,340,342,345,347,353,367,407,568,572,618,638,640,664,682 +0400_00095 10,11,19,20,21,179,182,284,285,287,309,333,340,342,345,347,353,367,381,406,407,421,441,444,453,463,536,538,568,572,580,582,583,615,618,638,640,643,663,664,680,681,682,685,687,690,691,693,694,702,706 +0400_00096 10,15,19,20,34,284,285,286,287,294,300,309,333,339,341,345,346,350,352,353,354,366,369,381,394,407,414,421,441,444,453,529,536,537,567,618,644 +0400_00097 10,11,19,20,284,285,287,309,333,340,342,345,347,353,367,375,381,407,421,441,444,453,536,572,580,582,618,638,640,643 +0400_00098 10,11,12,19,20,21,22,144,147,179,182,284,285,287,309,333,340,342,345,347,348,353,367,368,381,406,407,564,568,572,583,611,615,618,638,640,662,663,664,680,681,682,690,691,701,702 +0400_00099 10,11,12,19,20,21,22,179,182,186,189,284,285,287,309,333,340,342,345,347,348,353,367,368,381,406,407,564,568,572,583,611,615,618,638,640,662,663,664,680,681,682,690,691,701,702 +0400_00100 10,11,15,16,19,20,21,284,285,286,287,300,309,333,339,341,345,346,352,353,366,376,381,391,394,407,419,421,441,444,451,453,454,488,536,537,567,580,581,618,638,639,682,687,688 +0400_00101 10,11,19,20,21,144,147,284,285,287,309,333,340,342,345,347,353,367,381,406,407,421,441,444,453,463,536,538,568,572,580,582,583,615,618,638,640,643,663,664,680,681,682,685,687,690,691,693,694,702,706 +0400_00102 10,11,12,19,20,21,22,179,182,186,189,284,285,287,309,333,340,342,345,347,348,353,367,368,381,406,407,564,568,572,583,611,615,618,638,640,662,663,664,680,681,682,690,691,701,702 +0400_00103 10,11,15,19,20,284,285,286,287,300,309,333,339,341,345,346,352,353,366,375,381,394,407,421,441,444,453,529,536,537,567,580,618,638,644 +0400_00104 10,11,12,15,19,20,179,180,256,284,285,286,287,300,309,333,334,340,342,345,346,347,352,353,356,357,366,367,371,372,382,383,385,394,407,417,431,435,442,447,471,491,499,517,521,525,529,542,543,545,549,553,557,565,567,568,571,572,574,575,579,583,585,591,593,596,600,604,607,608,609,618,619,620,632,635,638,641,642,644,652,656,661,664,665,668,669,678,679,680,681,682,684,689,690,691,692,697,699,700,702,709,710,711,715,736,762,778,799,825 +0400_00105 10,11,12,15,19,20,179,180,256,284,285,286,287,300,309,333,334,339,341,342,345,346,352,353,356,357,366,371,372,381,382,383,385,394,407,417,421,431,435,441,442,444,447,453,465,471,491,499,517,521,525,529,536,537,542,543,549,550,553,557,565,567,571,574,575,579,580,583,585,591,593,596,598,600,604,607,608,609,618,619,620,634,635,638,641,642,652,656,661,665,668,669,678,679,680,681,684,685,689,690,692,693,697,699,704,705,709,710,711,715,778 +0400_00106 10,11,19,20,21,284,285,287,309,333,340,342,345,347,353,367,381,407,421,433,441,444,453,463,536,538,568,572,580,582,583,618,638,640,643,664,680,681,682,685,687,690,691,693,694,695,702,707 +0400_00107 10,11,15,19,20,284,285,286,287,333,345,346,352,353,366,375,381,391,392,421,441,444,453,536,541,580,593,614,638,683,686 +0400_00108 10,11,12,15,19,20,21,179,182,284,285,286,287,300,309,333,339,340,341,342,345,346,347,348,352,353,366,367,368,375,381,391,393,394,406,407,421,440,444,452,529,541,564,567,568,572,583,593,614,615,616,618,638,639,640,644,646,647,657,660,662,663,664,680,681,682,683,684,690,691,692,702,703,704 +0400_00109 10,19,20,21,31,284,285,287,309,315,333,340,342,345,347,353,367,407,408,412,426,457,568,572,618,640,664 +0400_00110 10,11,15,19,20,21,284,285,286,287,300,309,333,339,341,345,346,352,353,366,375,381,391,393,394,407,421,441,444,453,529,536,537,541,567,580,583,593,603,614,618,638,644,660,681,683,685,686,691,694,695 +0400_00111 10,11,15,16,19,20,284,285,286,287,300,309,345,346,352,353,366,375,376,381,391,392,394,407,419,421,441,444,451,453,489,520,537,541,561,567,597,603,655,660 +0400_00112 10,11,15,19,20,284,285,286,287,300,309,333,334,337,341,345,352,353,375,381,394,407,421,441,444,453,536,537,567,618,644 +0400_00113 10,11,15,19,20,179,181,182,256,257,284,285,286,287,333,334,345,346,352,353,356,357,359,366,371,372,373,374,375,377,381,385,388,391,392,397,398,404,417,419,421,431,435,436,441,442,443,444,446,447,448,450,453,454,465,471,473,483,491,492,494,496,503,507,517,521,522,524,525,531,536,539,540,541,546,547,549,550,553,554,556,557,565,571,574,575,577,578,579,580,581,583,585,586,593,596,598,600,601,604,608,609,614,619,620,624,625,629,634,635,638,639,641,642,656,657,658,661,665,666,669,672,673,674,678,679,681,684,685,692,696,703,709,710 +0400_00114 10,11,12,15,16,17,19,20,21,22,31,32,144,147,179,181,182,256,257,284,285,286,287,300,309,315,333,340,342,345,346,347,352,353,356,359,366,367,371,372,373,374,375,376,377,379,380,385,388,390,391,392,394,397,398,404,406,407,408,412,417,419,421,426,435,436,439,442,443,446,447,448,450,451,452,454,457,465,473,483,485,488,492,496,503,505,507,517,520,522,524,531,539,540,541,546,547,550,556,561,567,568,572,573,577,583,586,593,594,597,602,613,614,615,618,622,629,637,638,639,640,644,646,647,648,655,657,658,660,663,664,675,681,682,683,684,691,692,703 +0400_00115 10,11,15,16,19,20,144,146,147,256,257,284,285,286,287,300,309,333,341,345,346,352,353,356,358,359,366,371,373,374,376,377,380,381,388,390,391,393,394,397,400,401,404,407,417,419,421,432,436,438,441,442,443,444,446,447,448,450,451,453,454,473,483,485,486,488,489,491,492,496,500,503,505,507,520,522,524,528,529,536,539,540,541,546,547,548,557,561,570,571,573,580,581,586,593,597,598,600,612,614,618,637,638,639,642,644,655,656,658,666,675,683,686 +0400_00116 10,11,15,19,179,180,256,284,285,286,287,300,309,333,341,342,345,352,353,356,371,372,377,378,382,383,385,394,407,417,435,438,442,447,450,465,471,491,499,503,517,521,525,542,543,546,547,549,550,553,557,565,571,574,575,579,583,585,591,593,596,600,601,604,607,608,609,618,619,620,634,635,638,641,642,644,652,656,661,665,666,668,669,678,679,680,681,683,684,690,722,785 +0400_00117 10,11,15,19,20,284,285,286,287,300,309,333,339,341,345,346,352,353,366,375,381,394,407,421,441,444,453,529,536,537,567,580,618,638,644 +0400_00118 10,11,12,13,19,20,21,22,23,144,147,179,182,186,189,284,285,287,309,333,340,342,345,347,348,353,367,368,381,406,407,564,568,572,583,611,615,618,638,640,662,663,664,680,681,682,690,691,701,702 +0400_00119 10,11,15,19,20,284,285,286,287,300,309,333,334,336,345,346,352,353,366,375,381,394,407,421,441,444,453,529,536,581,618,639,644 +0400_00120 10,11,15,19,20,144,146,147,284,285,286,287,300,309,333,339,341,345,346,352,353,366,381,391,393,394,407,421,441,444,453,529,536,537,541,567,580,583,593,603,614,618,638,644,657,660,681,684,685,692,696 +0400_00121 10,11,15,16,17,284,286,300,366,375,376,391,392,394,419,451,454,488,489,520,541,561 +0400_00122 10,11,15,19,20,21,284,285,286,287,300,309,333,339,341,345,346,352,353,366,381,394,407,421,441,444,453,529,536,537,567,580,583,593,618,638,644,680,681,684,685,690,692,693,696,704,708 +0400_00123 10,11,12,15,19,20,21,22,179,182,284,285,286,287,300,309,333,339,340,341,342,345,346,347,352,353,366,367,375,381,391,393,394,406,407,421,440,441,444,452,453,463,529,536,538,541,564,567,568,572,580,583,593,606,614,615,616,618,638,639,640,644,646,647,657,660,662,663,664,680,681,682,683,684,685,687,689,690,691,692,693,696,697,699,702,703,704,705,708 +0400_00124 10,11,12,13,19,20,21,22,23,179,182,186,189,193,196,284,285,287,309,333,340,342,345,347,348,353,367,368,381,406,407,564,568,572,583,611,615,618,638,640,662,663,664,680,681,682,690,691,701,702 +0400_00125 15,16,34,286,294,300,376,394,422,512 +0400_00126 10,11,15,19,20,144,146,147,284,285,286,287,300,309,333,339,341,345,346,352,353,366,381,391,393,394,407,421,441,444,453,529,536,537,541,567,580,583,593,603,614,618,638,644,657,660,681,684,685,692,696 +0400_00127 10,11,19,20,21,144,147,179,182,284,285,287,309,333,340,342,345,347,348,353,367,368,381,406,407,564,568,572,583,611,615,618,638,640,662,663,664,680,681,682,690,691,701,702 +0400_00128 10,11,12,15,19,20,179,181,182,256,257,284,285,286,287,309,333,334,341,342,345,346,347,352,353,356,357,358,359,366,367,371,373,374,375,377,382,383,385,388,391,397,404,407,417,419,421,431,432,436,437,438,442,443,444,446,447,448,449,450,454,462,465,471,473,483,491,492,494,496,498,499,507,521,522,524,525,531,536,539,540,541,542,544,546,549,550,553,554,556,557,565,567,571,572,574,575,578,579,580,582,583,585,586,588,591,593,596,598,600,601,604,607,608,609,614,618,619,620,624,626,629,634,635,638,639,641,642,643,652,656,657,658,660,661,665,666,668,669,672,678,679,680,681,682,683,684,685,686,687,690,692,703,704,709,710,711,713 +0400_00129 10,11,15,19,20,21,284,285,286,287,300,309,333,339,341,345,346,352,353,366,381,394,407,421,441,444,453,529,536,537,567,580,583,593,618,638,644,680,681,684,685,690,692,693,696,704,708 +0400_00130 10,11,12,15,19,20,21,179,182,284,285,286,287,300,309,333,339,340,341,342,345,346,347,348,352,353,366,367,368,375,381,391,393,394,406,407,421,440,444,452,529,541,564,567,568,572,583,593,614,615,616,618,638,639,640,644,646,647,657,660,662,663,664,680,681,682,683,684,690,691,692,702,703,704 +0400_00131 10,11,15,19,20,21,284,285,286,287,300,309,333,339,341,345,346,347,352,353,366,367,375,381,394,406,407,421,441,444,453,529,536,537,567,582,615,616,618,640,643,644 +0400_00132 10,11,12,15,19,20,179,180,256,284,285,286,287,300,309,333,334,340,342,345,346,347,352,353,356,357,366,367,371,372,375,382,383,385,391,393,394,407,417,431,435,442,447,471,491,499,517,521,525,529,541,542,543,549,553,557,565,567,571,572,574,575,579,583,585,591,593,596,600,604,607,608,609,614,618,619,620,635,638,641,642,644,652,656,660,661,665,668,669,678,679,680,681,684,689,690,691,697,699,702,709,710,711,715,778 +0400_00133 10,11,15,16,17,19,20,144,146,147,284,285,286,287,300,345,346,352,353,366,376,391,393,394,421,440,444,452,529,537,541,561,570,603,612,637,644,646,647,648,651,655 +0400_00134 10,11,15,16,19,20,284,285,286,287,300,309,333,339,341,345,346,352,353,366,376,381,391,393,394,407,421,441,444,452,453,529,536,537,541,561,567,580,583,593,614,618,638,644,646,647,655,680,681,684,685,690,693 +0400_00135 10,11,12,15,19,20,21,179,182,284,285,286,287,300,309,333,339,340,341,342,345,346,347,348,352,353,366,367,368,375,381,391,393,394,406,407,421,440,444,452,529,541,564,567,568,572,583,593,614,615,616,618,638,639,640,644,646,647,657,660,662,663,664,680,681,682,683,684,690,691,692,702,703,704 +0400_00136 10,11,12,19,20,21,22,144,147,179,182,284,285,287,309,333,340,342,345,347,348,353,367,368,381,406,407,564,568,572,583,611,615,618,638,640,662,663,664,680,681,682,690,691,701,702 +0400_00137 10,11,15,16,17,144,146,147,179,181,182,256,257,258,259,284,285,286,300,333,341,352,356,358,359,360,366,374,375,376,377,378,379,380,385,387,388,389,390,391,392,393,394,397,398,400,401,404,417,419,432,438,439,442,443,448,450,451,454,465,473,483,485,486,488,489,492,496,500,505,507,520,522,524,528,529,531,539,541,546,548,550,556,561,570,573,586,594,597,602,612,614,622,629,637,655,658,675 +0400_00138 10,11,19,20,21,179,182,284,285,287,309,333,340,342,345,347,353,367,406,407,568,572,583,615,618,638,640,663,664,680,681,682,690,691,702 +0400_00139 10,11,12,15,19,20,21,284,285,286,287,333,340,342,345,346,347,352,353,366,367,375,381,391,392,406,421,441,444,453,536,541,567,580,582,593,614,615,616,638,640,643,660,683,686 +0400_00140 10,11,19,20,21,179,180,284,285,287,309,333,334,338,340,342,345,347,353,367,381,407,421,441,444,453,463,536,538,568,572,580,583,618,638,640,664,680,681,682,685,687,689,690,691,693,694,699,700,702,705,706,709,710,711,778,783,799,804,825 +0400_00141 10,11,15,19,20,21,34,284,285,286,287,294,300,309,333,339,341,345,346,350,352,353,354,366,369,381,394,407,413,421,441,444,453,508,529,536,537,567,587,618,644,659 +0400_00142 10,11,15,19,34,144,147,284,285,286,287,294,300,333,339,341,345,346,350,352,353,354,366,369,394,413,421,444,508,529,536,537,580,587,644,659 +0400_00143 10,11,15,19,20,179,181,182,256,257,284,285,286,287,309,333,334,345,346,352,353,356,357,359,366,371,372,373,374,377,381,385,388,391,397,404,407,417,419,421,431,435,436,441,442,443,444,446,447,448,450,453,454,465,471,473,483,491,492,494,496,503,507,517,521,522,524,525,531,536,539,540,541,546,547,549,550,553,554,556,557,565,571,574,575,578,579,580,583,585,586,593,596,598,600,601,604,608,609,614,618,619,620,624,629,634,635,638,641,642,656,657,658,661,665,666,668,669,672,673,678,679,683,684,686,709,711 +0400_00144 10,11,12,19,20,179,180,256,284,285,287,333,334,342,345,347,353,356,357,367,371,372,375,382,383,385,406,417,421,431,435,437,442,444,447,449,471,477,491,494,499,517,521,525,536,542,543,549,553,554,557,565,566,571,574,575,579,580,583,585,590,595,596,598,600,604,605,607,609,619,620,624,627,635,638,641,642,652,656,661,665,667,669,672,673,678,679,680,681,685,689,690,693,694,705,706,709,710,711,715,778 +0400_00145 10,11,12,15,16,19,20,284,285,286,287,300,309,333,339,341,345,346,352,353,366,375,381,391,393,394,407,421,440,441,444,452,453,529,536,537,541,567,580,583,593,603,614,618,638,644,646,647,657,660,680,681,684,685,690,693 +0400_00146 10,11,12,15,19,20,179,180,256,284,285,286,287,300,309,333,334,340,342,345,346,347,352,353,356,357,366,367,371,372,382,383,385,394,407,417,431,435,442,447,471,491,499,517,521,525,529,542,543,549,553,557,565,567,571,572,574,575,579,583,585,591,593,596,600,604,607,608,609,618,619,620,635,638,641,642,644,652,656,661,665,668,669,678,679,680,681,684,689,690,691,697,699,702,709,710,711,715,778 +0400_00147 10,11,12,15,16,19,20,21,22,31,144,147,179,181,182,256,257,284,285,286,287,300,309,315,333,334,340,342,345,346,347,352,353,356,357,359,366,367,371,372,373,374,377,385,388,391,392,394,397,398,404,406,407,408,412,417,419,421,426,431,435,436,440,442,443,444,446,447,448,450,452,454,457,465,471,473,483,491,492,494,496,503,507,517,521,522,524,525,531,536,539,540,541,546,547,550,553,554,556,557,565,567,568,571,572,577,578,579,580,581,583,585,586,593,594,596,598,600,601,604,608,609,613,614,615,618,619,624,625,629,634,635,638,639,640,641,657,658,660,661,663,664,665,666,669,672,673,674,678,679,681,682,683,684,685,691,692,696,703,709,710 +0400_00148 10,11,15,19,20,284,285,286,287,345,346,347,352,353,366,367,375,381,391,392,406,421,441,444,453,541,567,615,616,660 +0400_00149 10,11,15,19,20,34,284,285,286,287,294,300,309,333,339,341,345,346,350,352,353,354,366,369,381,394,407,414,421,441,444,453,529,536,537,567,580,618,638,644 +0400_00150 10,11,15,19,20,284,285,286,287,300,309,333,345,346,352,353,366,381,394,407,421,441,444,453,529,536,580,583,593,618,638,644,681,684,685,692,696 +0400_00151 10,11,15,16,19,284,285,286,287,300,333,345,346,352,353,366,375,391,393,394,421,440,444,452,529,541,593,614,644,646,647,657 +0400_00152 10,11,12,15,19,20,179,180,256,284,285,286,287,300,309,333,334,340,342,345,346,347,352,353,356,357,366,367,371,372,375,382,383,385,391,393,394,407,417,431,435,442,447,471,491,499,517,521,525,529,541,542,543,545,549,553,557,565,567,568,571,572,574,575,579,583,585,591,593,596,600,604,607,608,609,614,618,619,620,632,635,638,641,642,644,652,656,660,661,664,665,668,669,678,679,680,681,682,684,689,690,691,692,697,699,700,702,703,709,710,711,715,736,762,778,799,825 +0400_00153 10,11,15,16,19,179,181,182,256,257,284,285,286,287,300,333,334,345,346,352,356,357,359,366,371,373,374,375,376,377,379,380,385,388,390,391,393,394,397,400,401,404,417,419,421,431,436,439,442,443,446,447,448,450,451,452,454,465,473,483,485,488,489,492,496,505,507,520,522,524,528,531,539,541,546,550,556,561,573,577,586,594,597,600,602,614,622,629,637,646,647,648,655,658,675 +0400_00154 10,11,12,15,16,19,20,21,31,144,147,151,154,179,181,182,256,257,284,285,286,287,300,309,315,333,340,342,345,346,347,352,353,356,359,366,367,371,372,373,374,376,377,379,380,385,388,390,391,392,394,397,398,404,406,407,408,412,417,419,421,426,435,436,439,442,443,446,447,448,450,451,452,454,457,465,473,483,485,488,492,496,503,505,507,517,520,522,524,531,539,540,541,546,547,550,556,561,567,568,572,573,577,583,586,593,594,597,602,613,614,615,618,622,629,637,638,639,640,644,646,647,648,655,657,658,660,663,664,675,681,682,683,684,691,692,703 +0400_00155 10,11,12,15,16,19,20,21,22,31,144,147,179,181,182,256,257,284,285,286,287,300,309,315,333,340,342,345,346,347,352,353,356,359,366,367,371,372,373,374,376,377,379,380,385,388,390,391,392,394,397,398,404,406,407,408,412,417,419,421,426,435,436,439,442,443,446,447,448,450,451,452,454,457,465,473,483,485,488,492,496,503,505,507,517,520,522,524,531,539,540,541,546,547,550,556,561,567,568,572,573,577,583,586,593,594,597,602,613,614,615,618,622,629,637,638,639,640,644,646,647,648,655,657,658,660,663,664,675,681,682,683,684,691,692,703 +0400_00156 10,15,19,20,284,285,286,287,300,309,345,346,352,353,366,367,381,391,393,394,407,421,441,444,449,452,453,529,537,541,567,603,646,647,660 +0400_00157 10,11,15,16,19,20,21,284,285,286,287,300,309,333,339,341,345,346,352,353,366,375,381,391,393,394,407,421,440,441,444,452,453,529,536,537,541,567,580,581,593,594,603,614,618,638,644,646,647,657,660,683,686,687,688 +0400_00158 10,11,15,16,19,20,21,179,181,182,284,285,286,287,300,309,333,339,341,345,346,352,353,366,376,381,391,393,394,407,421,440,441,444,452,453,529,536,537,541,561,567,580,581,593,594,603,614,618,637,638,644,646,647,648,651,655,660,683,686,687,688 +0400_00159 10,11,15,16,19,20,21,179,181,182,256,257,284,285,286,287,300,309,333,341,345,352,353,356,358,359,371,372,376,377,380,381,382,385,388,390,391,393,394,397,400,401,404,407,417,419,421,432,435,438,440,441,442,443,444,447,450,451,452,453,454,462,465,473,483,485,488,489,491,494,495,496,503,505,507,520,524,525,528,531,536,537,539,540,546,547,549,550,554,556,557,561,567,571,573,574,575,580,581,586,593,594,597,598,601,602,603,614,618,620,622,624,625,629,634,637,638,642,644,646,648,651,655,656,658,660,666,668,672,673,674,675,683,686,687,688 +0400_00160 10,11,19,20,21,34,179,180,256,284,285,287,294,309,333,342,345,353,354,356,371,372,382,383,384,385,407,409,415,417,435,442,447,458,459,460,466,471,482,491,499,517,521,525,532,533,542,543,549,553,557,565,571,574,575,579,583,585,591,596,600,604,607,609,618,619,620,635,638,641,642,652,656,661,665,668,669,678,679,680,681,690,721,784 +0400_00161 10,11,15,16,17,144,146,147,179,181,182,256,257,258,259,284,285,286,300,333,341,352,356,358,359,360,366,374,376,377,378,379,380,385,387,388,389,390,391,393,394,397,400,401,404,417,419,432,438,439,442,443,448,450,451,454,465,473,483,485,486,488,489,492,496,500,505,507,520,522,524,528,529,531,539,541,546,548,550,556,561,570,573,586,594,597,602,612,614,622,629,637,655,658,675 +0400_00162 10,11,12,15,16,19,20,21,144,147,179,181,182,256,257,284,285,286,287,300,309,333,340,342,345,346,347,352,353,356,359,366,367,371,372,373,374,376,377,379,380,385,388,390,391,392,394,397,398,404,406,407,417,419,421,435,436,439,442,443,446,447,448,450,451,452,454,465,473,483,485,488,492,496,503,505,507,517,520,522,524,531,539,540,541,546,547,550,556,561,567,568,572,573,577,583,586,593,594,597,602,613,614,615,618,622,629,637,638,639,640,644,646,647,648,655,657,658,660,663,664,675,681,682,683,684,691,692,703 +0400_00163 10,11,12,15,16,19,20,21,31,144,147,179,181,182,256,257,284,285,286,287,300,309,315,333,340,342,345,346,347,352,353,356,359,366,367,371,372,373,374,376,377,379,380,385,388,390,391,392,394,397,398,404,406,407,408,412,417,419,421,426,435,436,439,442,443,446,447,448,450,451,452,454,457,465,473,483,485,488,492,496,503,505,507,517,520,522,524,531,539,540,541,546,547,550,556,561,568,572,573,577,583,586,593,594,597,602,613,614,615,618,622,629,637,638,639,640,644,646,647,648,655,657,658,663,664,675,681,683,684,691,692,703 +0400_00164 10,11,12,15,16,17,19,20,21,22,31,144,146,147,151,154,256,257,284,285,286,287,300,309,315,333,340,341,342,345,346,347,352,353,356,358,359,366,367,374,376,377,379,380,388,390,391,392,394,397,398,404,406,407,408,412,417,419,421,426,432,438,439,440,442,443,444,448,450,451,452,454,457,465,473,483,485,486,488,492,494,495,496,500,505,507,520,522,524,536,537,539,541,546,548,550,554,561,567,568,570,572,573,581,583,586,593,594,597,603,612,613,614,615,618,625,637,638,639,640,655,657,658,660,663,664,674,675,681,682,683,684,691,692,703 +0400_00165 10,11,15,16,19,20,284,285,286,287,300,309,333,345,346,352,353,366,376,381,391,394,407,419,421,441,444,451,453,454,488,536,580,593,618,638,683,686 +0400_00166 10,11,15,19,20,284,285,286,287,300,309,345,346,352,353,366,375,381,391,393,394,407,421,440,441,444,452,453,529,537,541,567,603,644,646,647,657,660 +0400_00167 10,11,15,19,20,179,181,182,256,257,284,285,286,287,309,333,341,345,346,352,353,356,358,359,366,371,372,373,374,377,381,385,388,391,397,404,407,417,419,421,432,435,436,438,441,442,443,444,446,447,448,450,453,454,462,465,471,473,483,491,492,494,495,496,503,507,517,521,522,524,525,531,536,537,539,540,541,546,547,549,550,553,554,556,557,565,567,571,574,575,577,578,579,580,583,585,586,593,596,598,600,601,603,604,608,609,614,618,619,620,624,629,634,635,638,641,642,656,657,658,660,661,665,666,668,669,672,673,678,679,680,681,684,685,690,693 +0400_00168 10,11,15,19,20,179,181,182,284,285,286,287,300,309,333,339,341,345,346,352,353,366,381,391,393,394,407,421,441,444,453,529,536,537,541,567,580,583,593,603,614,618,638,644,657,660,680,681,684,685,690,693 +0400_00169 10,11,15,16,19,20,144,146,147,256,257,284,285,286,287,300,309,333,341,345,346,352,353,356,358,359,366,371,373,374,376,377,380,381,388,390,391,393,394,397,400,401,404,407,417,419,421,432,435,436,438,441,442,443,444,446,447,448,450,451,453,454,465,471,473,483,485,486,488,489,491,492,496,500,503,505,507,517,520,521,522,524,525,528,529,539,540,541,546,547,548,554,556,557,561,565,570,573,574,585,586,597,600,612,614,620,637,644,655,658,661,665,668,672,673,675,678,679 +0400_00170 10,11,12,15,19,20,179,180,256,284,285,286,287,300,309,333,334,340,342,345,346,347,352,353,356,357,366,367,371,372,375,382,383,385,394,406,407,417,431,435,442,447,471,477,491,499,517,521,525,529,542,543,545,549,553,557,565,566,567,568,571,572,574,575,579,583,585,590,591,593,595,596,600,604,605,607,608,609,618,619,620,627,631,632,635,638,641,642,644,652,656,661,663,664,665,667,668,669,678,679,680,681,682,684,689,690,691,692,697,699,700,702,709,710,711,715,736,762,778,799,825 +0400_00171 10,11,15,16,19,20,179,181,182,284,285,286,287,300,333,345,346,352,353,366,376,391,393,394,421,440,444,452,529,536,541,561,581,594,614,637,644,646,647,648,651,655 +0400_00172 10,11,15,16,19,20,179,181,182,256,257,284,285,286,287,300,333,345,346,352,353,356,359,366,371,372,373,374,376,377,380,382,385,388,390,391,393,394,397,400,401,404,417,419,421,435,436,440,442,443,444,446,447,448,450,451,452,454,465,473,483,485,488,489,492,494,496,503,505,507,517,520,522,524,528,529,531,536,539,540,541,546,547,550,554,556,561,573,577,581,586,594,597,602,614,622,625,629,637,644,646,647,648,651,655,658,673,674,675 +0400_00173 10,11,15,19,20,21,284,285,286,287,300,309,333,339,341,345,346,352,353,366,375,381,391,393,394,407,421,440,441,444,452,453,529,536,537,541,567,580,581,603,614,618,638,639,644,646,647,657,660,682,687,688 +0400_00174 10,11,15,19,20,179,180,256,284,285,286,287,300,309,333,334,341,342,345,352,353,356,357,371,372,377,378,381,382,383,385,394,407,417,421,431,435,438,441,442,444,447,450,453,465,471,491,494,499,503,517,521,525,536,542,543,544,546,547,549,550,553,554,557,565,567,571,574,575,579,580,583,585,588,591,593,596,598,600,601,604,607,608,609,618,619,620,624,634,635,638,641,642,644,652,656,661,665,666,668,669,672,673,678,679,680,681,683,684,685,686,689,690,691,693,694,699,702,705,706,709,710,711,715,738,764,778,801,827 +0400_00175 10,11,15,19,20,34,284,285,286,287,294,300,309,333,339,341,345,346,350,352,353,354,366,369,375,381,394,407,413,421,441,444,453,508,529,536,537,567,580,587,618,638,644 +0400_00176 10,11,15,19,20,179,181,182,256,257,284,285,286,287,309,333,334,345,346,352,353,356,357,359,366,371,372,373,374,377,381,385,388,391,397,404,407,417,419,421,431,435,436,441,442,443,444,446,447,448,450,453,454,465,471,473,483,491,492,494,496,503,507,517,521,522,524,525,531,536,539,540,541,546,547,549,550,553,554,556,557,565,571,574,575,577,578,579,580,581,583,585,586,593,596,598,600,601,604,608,609,614,618,619,620,624,625,629,634,635,638,639,641,642,656,657,658,661,665,666,668,669,672,673,674,678,679,681,684,685,692,696,703,709,710 +0400_00177 10,11,15,19,20,34,284,285,286,287,294,300,309,333,339,341,345,346,350,352,353,354,366,369,375,381,394,407,413,421,441,444,453,508,529,536,537,567,580,587,618,638,644 +0400_00178 10,11,12,15,19,20,21,179,180,256,284,285,286,287,300,309,333,334,339,341,342,345,346,352,353,356,357,366,371,372,381,382,383,385,394,407,417,421,431,435,441,442,444,447,453,471,491,499,517,521,525,529,536,537,542,543,545,549,553,557,565,567,568,571,574,575,579,580,583,585,591,593,596,600,604,607,608,609,618,619,620,632,635,638,641,642,644,652,656,661,664,665,668,669,678,679,680,681,684,685,689,690,692,693,697,699,700,704,705,709,710,711,715,736,762,778,799,825 +0400_00179 10,11,12,15,16,19,20,21,144,147,179,181,182,256,257,284,285,286,287,300,309,333,340,342,345,346,347,352,353,356,359,366,367,371,372,373,374,376,377,379,380,385,388,390,391,392,394,397,398,404,406,407,417,419,421,435,436,439,442,443,446,447,448,450,451,452,454,465,473,483,485,488,492,496,503,505,507,517,520,522,524,531,539,540,541,546,547,550,556,561,568,572,573,577,583,586,593,594,597,602,613,614,615,618,622,629,637,638,639,640,644,646,647,648,655,657,658,663,664,675,681,683,684,691,692,703 +0400_00180 10,11,12,15,16,17,19,20,21,22,31,144,146,147,151,154,179,181,182,256,257,258,259,284,285,286,287,300,309,315,333,340,341,342,345,346,347,352,353,356,358,359,360,366,367,374,376,377,378,379,380,382,385,387,388,389,390,391,392,393,394,397,398,400,401,404,406,407,408,412,417,419,421,426,432,438,439,440,442,443,444,448,450,451,452,454,457,465,473,483,485,486,488,489,492,494,495,496,500,505,507,520,522,524,528,529,531,536,537,539,541,546,548,550,554,556,561,567,568,570,572,573,581,583,586,593,594,597,602,603,612,613,614,615,618,622,625,629,637,638,639,640,647,648,655,657,658,660,663,664,674,675,681,682,683,684,691,692,703 +0400_00181 10,11,15,19,20,179,180,256,284,285,286,287,300,309,333,334,341,342,345,352,353,356,357,371,372,377,378,381,382,383,385,394,407,417,421,431,435,438,441,442,444,447,450,453,465,471,491,494,499,503,521,525,536,542,543,546,547,549,550,553,554,557,565,571,574,575,579,580,583,585,591,593,596,598,600,601,604,607,608,609,618,619,620,624,634,635,638,639,641,642,644,652,653,656,661,665,666,668,669,672,673,678,679,680,681,682,683,684,685,686,687,689,690,692,693,699,700,704,705,709,710,711,736,738,743,799,801,806 +0400_00182 10,11,15,19,20,21,179,181,182,256,257,284,285,286,287,309,333,334,341,345,346,352,353,356,357,358,359,366,371,372,373,374,377,381,385,388,391,397,404,407,417,419,421,431,432,435,436,438,441,442,443,444,446,447,448,450,453,454,462,465,471,473,483,491,492,494,495,496,503,507,517,521,522,524,525,531,536,537,539,540,541,546,547,549,550,553,554,556,557,565,567,571,574,575,577,578,579,580,581,583,585,586,593,596,598,600,601,603,604,608,609,614,618,619,620,624,625,629,634,635,638,639,641,642,656,657,658,660,661,665,666,668,669,672,673,674,678,679,680,681,682,684,685,687,688,690,692,693,696,703,709,710,711 +0400_00183 10,11,12,15,16,19,20,21,22,31,144,147,179,181,182,256,257,284,285,286,287,300,309,315,333,340,342,345,346,347,352,353,356,359,366,367,371,372,373,374,376,377,380,382,385,388,390,391,392,393,394,397,398,400,401,404,406,407,408,412,417,419,421,426,435,436,440,442,443,444,446,447,448,450,451,452,454,457,465,473,483,485,488,489,492,494,496,503,505,507,517,520,522,524,528,531,536,539,540,541,546,547,550,554,556,561,568,572,573,577,581,583,586,593,594,597,602,613,614,615,618,622,625,629,637,638,639,640,644,646,647,648,651,655,657,658,663,664,673,674,675,681,683,684,691,692,703 +0400_00184 10,11,12,15,19,20,179,180,256,284,285,286,287,300,309,333,334,342,345,346,352,353,356,357,366,371,372,382,383,385,394,407,417,431,435,442,447,471,491,499,517,521,525,529,542,543,545,549,553,557,565,568,571,574,575,579,583,585,591,593,596,600,604,607,608,609,618,619,620,632,635,638,641,642,644,652,656,661,664,665,668,669,678,679,680,681,684,689,690,692,697,699,700,709,710,711,715,736,762,778,799,825 +0400_00185 10,11,12,15,19,20,21,284,285,286,287,300,309,333,339,341,345,346,347,352,353,366,367,381,394,406,407,421,441,444,453,529,536,537,567,580,615,618,638,639,644,682,687,688 +0400_00186 10,11,15,16,17,19,144,146,147,179,181,182,256,257,258,259,284,285,286,287,300,333,341,352,353,356,358,359,360,366,374,376,377,378,379,380,382,385,387,388,389,390,391,393,394,397,400,401,404,417,419,421,432,438,439,440,442,443,444,448,450,451,452,454,465,473,483,485,486,488,489,492,494,495,496,500,505,507,520,522,524,528,529,531,536,537,539,541,546,548,550,554,556,561,570,573,581,586,594,597,602,603,612,614,622,625,629,637,647,648,655,658,674,675 +0400_00187 10,11,15,16,19,179,181,182,256,257,284,285,286,287,300,333,334,345,346,352,353,356,357,359,366,371,372,373,374,377,385,388,391,394,397,404,417,419,421,431,435,436,440,442,443,444,446,447,448,450,452,454,465,471,473,483,491,492,494,496,503,507,517,521,522,524,525,531,536,539,540,541,546,547,550,553,554,556,557,565,571,577,578,579,580,581,583,585,586,593,594,596,598,600,601,604,608,609,614,619,624,625,629,634,635,641,657,658,661,665,666,669,672,673,674,678,679,684,685,696,709,710 +0400_00188 10,11,12,15,16,17,19,20,21,22,31,144,146,147,151,154,179,181,182,256,257,258,259,284,285,286,287,300,309,315,333,340,341,342,345,346,347,352,353,356,358,359,360,366,367,374,376,377,378,379,380,382,385,387,388,389,390,391,392,393,394,397,398,400,401,404,406,407,408,412,417,419,421,426,432,438,439,440,442,443,444,448,450,451,452,454,457,465,473,483,485,486,488,489,492,494,495,496,500,505,507,520,522,524,528,531,536,537,539,541,546,548,550,554,556,561,567,568,570,572,573,581,583,586,593,594,597,602,603,612,613,614,615,618,622,625,629,637,638,639,640,646,648,651,655,657,658,660,663,664,674,675,681,682,683,684,691,692,703 +0400_00189 10,11,15,19,179,180,256,284,285,286,287,300,309,333,341,342,345,352,353,356,371,372,377,378,382,383,385,394,407,417,435,438,442,447,450,465,471,491,499,503,517,521,525,542,543,544,546,547,549,550,553,557,565,567,571,574,575,579,583,585,588,591,593,596,600,601,604,607,608,609,618,619,620,634,635,638,641,642,644,652,656,661,665,666,668,669,678,679,680,681,684,690,764,827 +0400_00190 10,11,19,20,21,284,285,287,309,333,334,338,342,345,353,381,407,421,441,444,453,463,536,538,568,580,582,583,618,638,640,643,664,681,682,685,687,688,691,694,695,709,711 +0400_00191 10,11,15,16,19,20,21,179,181,182,256,257,284,285,286,287,300,309,333,334,345,346,352,353,356,357,359,366,371,373,374,376,377,380,381,382,385,388,390,391,393,394,397,400,401,404,407,417,419,421,431,436,440,441,442,443,444,446,447,448,450,451,452,453,454,465,473,483,485,488,489,492,494,496,505,507,520,522,524,528,529,531,536,539,541,546,549,550,554,556,561,573,574,577,581,582,586,589,594,597,602,614,618,622,625,629,637,639,643,646,647,648,651,655,658,668,673,674,675 +0400_00192 10,11,12,15,19,20,179,181,182,256,257,284,285,286,287,309,333,334,341,342,345,346,347,352,353,356,357,358,359,366,367,371,373,374,375,377,382,383,385,388,391,397,404,407,417,419,431,432,436,438,442,443,446,447,448,450,454,462,465,471,473,483,491,492,496,498,499,507,521,522,524,525,531,539,540,541,542,544,546,549,550,553,556,557,565,567,571,572,574,575,576,578,579,583,585,586,588,591,593,596,600,601,604,607,608,609,614,618,619,620,629,634,635,638,639,640,641,642,652,656,657,658,660,661,665,666,668,669,678,679,680,681,682,683,684,690,692,703,704,709,710,711,713 +0400_00193 10,11,15,19,20,179,180,256,284,285,286,287,300,309,333,334,341,342,345,352,353,356,357,371,372,377,378,381,382,383,385,394,407,417,421,431,435,438,441,442,444,447,450,453,465,471,491,494,499,503,517,521,525,536,542,543,546,547,549,550,553,554,557,565,571,574,575,576,579,580,582,583,585,591,593,596,598,600,601,604,607,608,609,618,619,620,624,626,634,635,638,640,641,642,643,644,652,656,661,665,666,668,669,672,673,678,679,680,681,683,684,685,686,689,690,693,699,705,709,710,711,722,738,757,785,801,820 +0400_00194 10,11,15,19,20,179,180,256,284,285,286,287,300,309,333,334,341,342,345,352,353,356,357,371,372,377,378,381,382,383,385,394,407,417,421,431,435,438,441,442,444,447,450,453,465,471,491,494,499,503,517,521,525,536,542,544,546,547,549,550,553,554,557,565,567,571,574,575,576,579,580,582,583,585,588,591,593,596,598,600,601,604,607,608,609,618,619,620,624,626,634,635,638,640,641,642,643,644,652,656,661,665,666,668,669,672,673,678,679,680,681,683,684,685,686,689,690,693,699,705,709,710,711,738,757,764,801,820,827 +0400_00195 10,11,15,19,20,144,146,147,284,285,286,287,300,309,333,339,341,345,346,352,353,366,381,391,393,394,407,421,440,441,444,452,453,529,536,537,541,567,580,583,593,603,614,618,638,644,646,647,657,660,681,684,685,686,692,694,695,696 +0400_00196 10,11,15,19,20,144,146,147,284,285,286,287,300,309,333,339,341,345,346,352,353,366,381,391,393,394,407,421,440,441,444,452,453,529,536,537,541,567,580,583,593,603,614,618,638,644,646,647,657,660,681,684,685,686,692,694,695,696 +0400_00197 10,11,12,15,16,17,19,20,21,31,144,146,147,151,154,179,181,182,256,257,258,259,284,285,286,287,300,309,315,333,340,341,342,345,346,347,352,353,356,358,359,360,366,367,374,376,377,378,379,380,385,387,388,389,390,391,392,394,397,398,404,406,407,408,412,417,419,426,432,438,439,442,443,448,450,451,454,457,465,473,483,485,486,488,492,496,500,505,507,520,522,524,531,539,541,546,548,550,556,561,568,570,572,573,583,586,593,594,597,602,612,613,614,615,618,622,629,637,638,639,640,655,657,658,663,664,675,681,683,684,691,692,703 +0400_00198 10,11,15,19,20,144,146,147,284,285,286,287,300,309,333,339,341,345,346,352,353,366,381,391,393,394,407,421,440,441,444,452,453,529,536,537,541,567,580,583,593,603,614,618,638,644,646,647,657,660,681,684,685,686,692,694,695,696 +0400_00199 10,11,12,15,16,19,20,21,284,285,286,287,300,309,333,339,341,345,346,352,353,366,375,381,391,393,394,407,421,440,441,444,452,453,529,536,537,541,567,570,580,583,593,603,612,614,618,638,644,646,647,657,660,681,684,685,686,692,694,695,696,703 +0400_00200 10,11,12,15,16,17,19,20,21,144,146,147,151,154,256,257,284,285,286,287,300,309,333,340,341,342,345,346,347,352,353,356,358,359,366,367,374,376,377,379,380,388,390,391,392,394,397,398,404,406,407,417,419,421,432,438,439,440,442,443,444,448,450,451,452,454,465,473,483,485,486,488,492,494,495,496,500,505,507,520,522,524,536,537,539,541,546,548,550,554,561,567,568,570,572,573,581,583,586,593,594,597,603,612,613,614,615,618,625,637,638,639,640,655,657,658,660,663,664,674,675,681,682,683,684,691,692,703 +0400_00201 10,11,12,15,19,20,179,180,184,185,186,256,284,285,286,287,300,309,333,334,339,341,342,345,346,352,353,356,357,366,371,372,375,382,383,385,391,393,394,407,417,431,435,442,447,465,471,491,499,521,525,529,541,542,543,545,549,550,553,557,565,568,571,574,575,579,583,585,591,593,596,600,604,607,608,609,614,618,619,620,629,632,634,635,638,641,642,644,652,656,657,661,664,665,668,669,678,679,680,681,683,684,689,690,692,697,699,700,703,704,709,710,711,713,715,736,756,762,778,799,819,825 +0400_00202 10,11,15,16,19,20,144,146,147,284,285,286,287,300,345,346,352,353,366,375,376,391,392,393,394,421,440,444,452,537,541,561,570,603,612,637,644,646,647,648,651,655 +0400_00203 10,11,15,19,20,21,284,285,286,287,300,309,333,339,341,345,346,352,353,366,375,381,391,393,394,407,421,440,441,444,452,453,529,536,537,541,567,580,583,593,603,614,618,638,644,646,647,657,660,681,683,685,686,691,694,695 +0400_00204 10,11,12,15,19,20,179,180,256,284,285,286,287,300,309,333,334,339,341,342,345,346,352,353,356,357,366,371,372,381,382,383,385,394,407,417,421,431,435,441,442,444,447,453,471,491,499,517,521,525,529,536,537,542,543,549,553,557,565,567,571,574,575,579,580,583,585,591,593,596,600,604,607,608,609,618,619,620,635,638,641,642,644,652,656,661,665,668,669,678,679,680,681,684,685,689,690,693,697,699,705,709,710,711,715,778 +0400_00205 10,11,12,15,16,19,20,21,144,147,179,181,182,256,257,284,285,286,287,300,309,333,340,342,345,346,347,352,353,356,359,366,367,371,372,373,374,376,377,380,382,385,388,390,391,392,393,394,397,398,400,401,404,406,407,417,419,421,435,436,440,442,443,444,446,447,448,450,451,452,454,465,473,483,485,488,489,492,494,496,503,505,507,517,520,522,524,528,531,536,539,540,541,546,547,550,554,556,561,567,568,572,573,577,581,583,586,593,594,597,602,613,614,615,618,622,625,629,637,638,639,640,644,646,647,648,651,655,657,658,660,663,664,673,674,675,681,682,683,684,691,692,703 +0400_00206 10,11,12,15,16,17,19,20,21,31,144,146,147,151,154,158,161,179,181,182,256,257,258,259,284,285,286,287,300,309,315,333,340,341,342,345,346,347,352,353,356,358,359,360,366,367,374,376,377,378,379,380,385,387,388,389,390,391,392,394,397,398,404,406,407,408,412,417,419,426,432,438,439,442,443,448,450,451,454,457,465,473,483,485,486,488,492,496,500,505,507,520,522,524,531,539,541,546,548,550,556,561,567,568,570,572,573,583,586,593,594,597,602,612,613,614,615,618,622,629,637,638,639,640,655,657,658,660,663,664,675,681,682,683,684,691,692,703 +0400_00207 10,11,15,16,17,144,146,147,179,181,182,256,257,258,259,284,285,286,300,333,341,345,346,352,356,358,359,360,366,371,373,374,376,377,378,379,380,385,387,388,389,390,391,393,394,397,400,401,404,417,419,432,436,438,439,442,443,446,447,448,450,451,454,465,473,483,485,486,488,489,492,496,500,503,505,507,520,522,524,528,529,531,539,540,541,546,547,548,550,556,561,570,573,577,586,594,597,602,612,614,622,629,637,644,655,658,675 +0400_00208 10,11,15,19,20,284,285,286,287,300,309,333,345,346,352,353,366,375,381,391,393,394,407,421,440,441,444,452,453,529,536,537,541,567,603,614,644,646,647,657,660 +0400_00209 10,11,12,15,19,179,180,256,284,285,286,287,300,309,333,334,342,345,346,352,353,356,357,366,371,372,382,383,385,394,407,417,431,435,442,447,471,491,499,517,521,525,529,542,543,549,553,557,565,571,574,575,579,583,585,591,593,596,600,604,607,608,609,618,619,620,635,638,641,642,644,652,656,661,665,668,669,678,679,680,681,684,689,690,697,709,710,711,715,778 +0400_00210 10,11,12,15,16,17,19,20,21,34,144,146,147,151,154,179,181,182,256,257,258,259,284,285,286,287,294,300,309,333,339,340,341,342,345,346,347,350,352,353,354,356,358,359,360,366,367,369,374,376,377,378,379,380,381,385,387,388,389,390,391,392,394,397,398,404,406,407,413,417,419,421,432,438,439,441,442,443,444,448,450,451,453,454,465,473,483,485,486,488,492,496,500,505,507,508,520,522,524,529,531,536,537,539,541,546,548,550,556,561,567,568,570,572,573,580,583,586,587,593,594,597,602,612,613,614,615,618,622,629,637,638,639,640,644,655,657,658,659,660,663,664,675,681,683,684 +0400_00211 10,11,12,15,16,19,144,146,147,179,181,182,256,257,284,285,286,287,333,334,339,341,345,346,352,353,356,357,359,366,371,372,373,374,375,377,385,388,391,392,397,404,417,419,421,431,435,436,440,442,443,444,446,447,448,450,452,454,465,471,473,483,491,492,496,503,507,517,521,522,524,525,531,536,539,540,541,546,547,550,553,556,557,565,571,577,578,579,580,583,585,586,593,594,596,600,601,604,608,609,614,619,629,634,635,641,646,647,657,658,661,665,666,669,678,679,680,684,685,686,689,693,697,705,709,710,711 +0400_00212 10,11,19,20,21,284,285,287,309,333,345,353,381,407,421,441,444,453,536,580,618,638,682,687,688 +0400_00213 10,11,15,16,17,19,179,181,182,186,188,189,256,257,258,259,284,285,286,287,300,333,341,345,346,352,353,356,358,359,360,366,371,373,374,376,377,378,379,380,382,385,387,388,389,390,391,393,394,397,400,401,404,417,419,421,432,436,438,439,440,442,443,444,446,447,448,450,451,452,454,465,473,483,485,486,488,489,492,494,495,496,500,503,505,507,517,520,522,524,528,531,536,537,539,540,541,546,547,548,550,554,556,561,570,573,578,581,586,594,597,602,603,612,614,622,625,629,637,648,655,657,658,674,675 +0400_00214 10,11,12,15,16,19,20,179,181,182,256,257,284,285,286,287,300,309,333,334,345,346,352,353,356,357,359,366,371,372,373,374,377,381,385,388,391,393,394,397,404,407,417,419,421,431,435,436,440,441,442,443,444,446,447,448,450,452,453,454,465,471,473,483,491,492,494,496,503,507,517,521,522,524,525,529,531,536,537,539,540,541,546,547,550,553,554,556,557,565,567,571,577,578,579,580,581,583,585,586,593,594,596,598,600,601,603,604,608,609,614,619,624,625,629,634,635,641,646,647,657,658,660,661,665,666,669,672,673,674,678,679,684,685,696,709,710 +0400_00215 10,11,12,13,15,16,17,19,20,21,144,146,147,151,153,154,158,160,161,256,257,284,285,286,287,300,333,339,341,345,346,352,353,356,358,359,366,371,373,374,376,377,380,388,390,391,392,393,394,397,400,401,404,417,419,421,432,436,438,440,442,443,444,446,447,448,450,451,452,454,473,483,485,486,488,489,491,492,496,500,503,505,507,520,522,524,528,529,536,537,539,540,541,546,547,548,557,561,570,571,573,580,583,586,593,594,596,597,600,603,608,609,612,614,637,641,644,646,647,655,657,658,666,675,684,685,686,695,696 +0400_00216 10,11,12,15,16,19,20,21,22,31,144,147,179,181,182,256,257,284,285,286,287,300,309,315,333,334,340,342,345,346,347,352,353,356,357,359,366,367,371,373,374,375,376,377,380,382,385,388,390,391,392,393,394,397,398,400,401,404,406,407,408,412,417,419,421,426,431,436,440,442,443,444,446,447,448,450,451,452,454,457,465,473,483,485,488,489,492,494,496,505,507,520,522,524,528,531,536,539,541,546,550,554,556,561,568,572,573,577,581,583,586,593,594,597,600,602,613,614,615,618,622,625,629,637,638,639,640,646,647,648,651,655,657,658,663,664,673,674,675,681,683,684,691,692,703 +0400_00217 10,11,15,19,20,284,285,286,287,300,309,333,339,341,345,346,352,353,366,375,381,391,393,394,407,421,440,441,444,452,453,529,536,537,541,567,603,618,644,646,647,657,660 +0400_00218 10,11,15,19,20,34,179,180,256,284,285,286,294,300,309,333,341,345,352,354,356,371,372,377,378,384,385,394,409,415,417,435,438,442,447,450,458,459,460,465,466,471,482,491,503,517,521,525,532,533,534,546,547,550,553,557,565,571,579,583,585,593,596,600,601,604,608,609,619,634,635,641,644,661,665,666,669,678,679,680,684,768,831 +0400_00219 10,11,12,15,19,179,180,256,284,285,286,287,300,309,333,334,342,345,346,352,353,356,357,366,371,372,375,382,383,385,391,393,394,407,417,431,435,442,447,471,491,499,517,521,525,529,541,542,543,549,553,557,565,571,574,575,579,583,585,591,593,596,600,604,607,608,609,614,618,619,620,635,638,641,642,644,652,656,661,665,668,669,678,679,680,681,684,689,690,697,709,710,711,715,778 +0400_00220 10,11,15,19,20,284,285,286,287,300,309,333,334,336,339,341,345,346,352,353,366,375,381,394,407,421,441,444,453,529,536,537,567,580,583,593,618,638,644,681,685,709,710 +0400_00221 10,11,15,19,20,284,285,286,287,300,309,333,334,336,339,341,345,346,352,353,366,375,381,394,407,421,441,444,453,529,536,537,567,580,583,593,618,638,644,681,685,709,711 +0400_00222 10,11,15,16,19,179,181,182,256,257,284,285,286,287,300,333,334,345,346,352,353,356,357,359,366,371,372,373,374,375,377,385,388,391,393,394,397,404,417,419,421,431,435,436,440,442,443,444,446,447,448,450,452,454,465,471,473,483,491,492,494,496,503,507,517,521,522,524,525,529,531,536,539,540,541,546,547,550,553,554,556,557,565,571,577,578,579,580,581,583,585,586,593,594,596,598,600,601,604,608,609,614,619,624,625,629,634,635,641,647,657,658,661,665,666,669,672,673,674,678,679,684,685,696,709,710 +0400_00223 10,11,12,15,19,179,180,256,284,285,286,287,309,333,334,342,345,346,352,353,356,357,366,371,372,375,382,383,385,391,392,407,417,431,435,442,447,471,491,499,517,521,525,541,542,543,549,553,557,565,571,574,575,579,583,585,591,593,596,600,604,607,608,609,614,618,619,620,635,638,641,642,652,656,661,665,668,669,678,679,680,681,684,689,690,697,709,710,711,715,778 +0400_00224 10,11,12,15,19,20,21,284,285,286,287,333,340,342,345,346,347,352,353,366,367,375,381,391,392,406,421,441,444,453,536,541,567,580,582,593,614,615,616,638,640,643,660,683,686 +0400_00225 10,11,19,20,21,284,285,287,309,333,334,345,353,381,407,417,421,431,435,441,442,444,447,453,491,525,536,554,557,574,580,600,618,620,638,642,661,668,672,673,679,682,687,688 +0400_00226 10,11,12,15,16,19,20,21,144,147,179,181,182,256,257,284,285,286,287,300,309,333,340,342,345,346,347,352,353,356,359,366,367,371,372,373,374,376,377,380,382,385,388,390,391,392,393,394,397,398,400,401,404,406,407,417,419,421,435,436,440,442,443,444,446,447,448,450,451,452,454,465,473,483,485,488,489,492,494,496,503,505,507,517,520,522,524,528,531,536,539,540,541,546,547,550,554,556,561,568,572,573,577,581,583,586,593,594,597,602,613,614,615,618,622,625,629,637,638,639,640,644,646,647,648,651,655,657,658,663,664,673,674,675,681,683,684,691,692,703 +0400_00227 10,11,12,15,16,17,19,20,21,144,146,147,151,154,179,181,182,256,257,258,259,284,285,286,287,300,309,333,340,341,342,345,346,347,352,353,356,358,359,360,366,367,374,376,377,378,379,380,385,387,388,389,390,391,392,394,397,398,404,406,407,417,419,432,438,439,442,443,448,450,451,454,465,473,483,485,486,488,492,496,500,505,507,520,522,524,531,539,541,546,548,550,556,561,567,568,570,572,573,583,586,593,594,597,602,612,613,614,615,618,622,629,637,638,639,640,655,657,658,660,663,664,675,681,682,683,684,691,692,703 +0400_00228 10,11,19,20,21,284,285,287,309,333,334,336,345,353,375,381,407,421,441,444,453,536,582,589,618,640,643 +0400_00229 10,11,15,16,19,20,179,181,182,284,285,286,287,300,333,334,336,345,346,352,353,366,375,376,391,393,394,421,440,444,452,529,536,541,561,581,594,614,637,644,646,647,648,651,655 +0400_00230 10,11,19,20,21,179,180,256,284,285,287,309,333,334,342,345,353,356,357,371,372,381,382,383,385,407,417,421,431,435,441,442,444,447,453,471,491,494,499,521,525,536,542,543,545,549,553,554,557,565,568,571,574,575,576,579,580,583,585,591,596,598,600,604,607,609,618,619,620,624,632,635,638,640,641,642,652,654,656,661,664,665,668,669,672,673,678,679,680,681,682,685,687,689,690,691,693,694,699,700,702,705,706,709,710,711,715,736,741,762,778,799,804,825 +0400_00231 10,11,12,15,16,17,19,20,144,146,147,179,181,182,256,257,258,259,284,285,286,287,300,309,333,334,336,341,345,346,347,352,353,356,358,359,360,366,367,374,376,377,378,379,380,382,385,387,388,389,390,391,392,393,394,397,398,400,401,404,407,417,419,421,432,438,439,440,442,443,444,448,450,451,452,454,465,473,483,485,486,488,489,492,494,495,496,500,505,507,520,522,524,528,531,536,537,539,541,546,548,550,554,556,561,570,572,573,581,586,593,594,597,602,603,612,614,618,622,625,629,637,638,640,648,655,657,658,674,675,683,709 +0400_00232 10,11,15,16,19,20,179,181,182,256,257,284,285,286,287,300,333,334,345,346,352,353,356,357,359,366,371,373,374,375,376,377,380,382,385,388,390,391,393,394,397,400,401,404,417,419,421,431,436,440,442,443,444,446,447,448,450,451,452,454,465,473,483,485,488,489,492,494,496,505,507,520,522,524,528,529,531,536,539,541,546,550,554,556,561,573,577,581,586,594,597,600,602,614,622,625,629,637,646,647,648,651,655,658,673,674,675 +0400_00233 10,11,15,19,20,284,285,286,287,300,309,333,334,336,339,341,345,346,352,353,366,375,381,394,407,421,441,444,453,529,536,537,567,580,583,593,618,638,644,681,685,709,710 +0400_00234 10,11,19,20,21,284,285,287,309,333,340,342,345,347,353,367,381,407,421,441,444,453,463,536,538,568,572,580,583,618,638,664,680,681,685,690,691,693,694,702,706 +0400_00235 10,11,19,20,21,284,285,287,309,333,334,338,342,345,353,375,381,407,421,441,444,453,536,580,582,583,618,638,640,643,681,685,691,694,695,709,711 +0400_00236 10,11,12,15,16,19,144,146,147,179,180,256,257,258,284,285,286,287,300,309,333,334,341,342,345,346,352,353,356,357,358,359,366,371,372,373,374,377,378,382,383,385,386,387,388,391,393,394,397,400,401,404,407,417,419,431,432,435,436,438,442,443,446,447,448,450,454,465,471,473,483,491,492,496,499,503,507,517,521,522,524,525,528,529,531,539,540,541,542,543,546,547,549,550,553,556,557,565,571,574,575,577,578,579,583,585,586,591,593,596,600,601,604,607,608,609,614,618,619,620,629,634,635,638,641,642,644,652,656,657,658,661,665,666,668,669,678,679,680,681,683,684,689,690,692,697,698,699,700,703,709,710,711,713,722,736,759,785,799,822 +0400_00237 10,11,12,15,19,20,179,180,181,182,186,256,257,258,284,285,286,287,309,333,334,341,345,346,352,353,356,357,358,359,366,371,372,373,374,377,378,381,385,386,387,388,391,397,404,407,417,419,421,431,432,435,436,438,441,442,443,444,446,447,448,450,453,454,465,471,473,483,491,492,494,496,503,507,517,521,522,524,525,531,536,539,540,541,546,547,549,550,553,554,556,557,565,571,574,575,577,578,579,580,583,585,586,593,596,598,600,601,604,608,609,614,618,619,620,624,629,634,635,638,641,642,656,657,658,661,665,666,668,669,672,673,678,679,680,681,683,684,685,686,689,690,693,697,698,699,705,709,710,711,713,759,822 +0400_00238 10,11,12,15,19,20,21,22,179,182,284,285,286,287,300,309,333,339,340,341,342,345,346,347,348,352,353,366,367,368,375,381,391,393,394,406,407,421,440,441,444,452,453,463,529,536,538,541,564,567,568,572,583,593,606,614,615,616,618,638,639,640,644,646,647,657,660,662,663,664,680,681,682,683,684,690,691,692,702,703,704 +0400_00239 10,11,12,15,16,17,19,20,21,144,146,147,151,154,179,181,182,256,257,258,259,284,285,286,287,300,309,333,340,341,342,345,346,347,352,353,356,358,359,360,366,367,374,376,377,378,379,380,382,385,387,388,389,390,391,392,393,394,397,398,400,401,404,406,407,417,419,421,432,438,439,440,442,443,444,448,450,451,452,454,465,473,483,485,486,488,489,492,494,495,496,500,505,507,520,522,524,528,531,536,537,539,541,546,548,550,554,556,561,567,568,570,572,573,581,583,586,593,594,597,602,603,612,613,614,615,618,622,625,629,637,638,639,640,648,655,657,658,660,663,664,674,675,681,682,683,684,691,692,703 +0400_00240 10,11,19,20,21,284,285,287,309,333,340,342,345,347,353,367,381,407,421,441,444,453,463,536,538,568,572,580,582,618,638,640,643,664,682,687,688 +0400_00241 10,11,12,15,16,17,19,20,21,144,146,147,151,154,179,181,182,256,257,258,259,284,285,286,287,300,309,333,340,341,342,345,346,347,352,353,356,358,359,360,366,367,374,376,377,378,379,380,382,385,387,388,389,390,391,392,393,394,397,398,400,401,404,406,407,417,419,421,432,438,439,440,442,443,444,448,450,451,452,454,465,473,483,485,486,488,489,492,494,495,496,500,505,507,520,522,524,528,529,531,536,537,539,541,546,548,550,554,556,561,567,568,570,572,573,581,583,586,593,594,597,602,603,612,613,614,615,618,622,625,629,637,638,639,640,647,648,655,657,658,660,663,664,674,675,681,682,683,684,691,692,703 +0400_00242 10,11,15,19,179,181,182,256,257,284,285,286,287,300,333,345,346,352,353,356,359,366,371,372,373,374,377,382,385,388,391,393,394,397,400,401,404,417,419,421,435,436,440,442,443,444,446,447,448,450,452,454,465,471,473,483,491,492,494,496,503,507,517,521,522,524,525,528,529,531,536,539,540,541,546,547,550,553,554,556,557,565,571,577,578,579,580,583,585,586,593,596,598,600,601,604,608,609,614,619,624,629,634,635,641,644,646,647,657,658,661,665,666,669,672,673,678,679,684,685,696 +0400_00243 10,11,19,20,179,180,256,284,285,287,309,333,342,345,353,356,371,372,382,383,385,407,417,435,442,447,471,491,499,517,521,525,542,543,545,549,553,557,565,568,571,574,575,576,579,583,585,591,596,600,604,607,609,618,619,620,632,635,638,640,641,642,652,654,656,661,664,665,668,669,678,679,680,681,690,691,702,741,762,804,825 +0400_00244 10,11,15,19,20,284,285,286,287,300,309,333,345,346,352,353,366,375,381,391,393,394,407,421,440,441,444,452,453,529,536,541,580,593,614,618,638,644,646,647,657,683,686 +0400_00245 10,11,12,15,16,17,19,20,21,31,144,146,147,151,154,179,181,182,186,189,256,257,258,259,284,285,286,287,300,309,315,333,340,341,342,345,346,347,352,353,356,358,359,360,366,367,374,376,377,378,379,380,385,387,388,389,390,391,392,394,397,398,404,406,407,408,412,417,419,426,432,438,439,442,443,448,450,451,454,457,465,473,483,485,486,488,492,496,500,505,507,520,522,524,531,539,541,546,548,550,556,561,567,568,570,572,573,583,586,593,594,597,602,612,613,614,615,618,622,629,637,638,639,640,655,657,658,660,663,664,675,681,682,683,684,691,692,703 +0400_00246 10,11,15,19,20,284,285,286,287,300,309,333,339,341,345,346,352,353,366,375,381,394,407,421,441,444,453,529,536,537,567,580,583,593,618,638,644,680,681,684,685,690,693 +0400_00247 10,11,15,19,20,179,181,182,256,257,284,285,286,287,300,309,333,334,345,346,352,353,356,357,359,366,371,372,373,374,377,381,382,385,388,391,393,394,397,400,401,404,407,417,419,421,431,435,436,440,441,442,443,444,446,447,448,450,452,453,454,465,471,473,483,491,492,494,496,503,507,517,521,522,524,525,528,529,531,536,539,540,541,546,547,549,550,553,554,556,557,565,571,574,575,577,578,579,580,581,583,585,586,593,596,598,600,601,604,608,609,614,618,619,620,624,625,629,634,635,638,639,641,642,644,646,647,656,657,658,661,665,666,668,669,672,673,674,678,679,681,684,685,692,694,695,696,703,709,710 +0400_00248 10,11,15,19,20,284,285,286,287,300,309,333,334,336,339,341,345,346,352,353,366,375,381,394,407,421,441,444,453,529,536,537,567,580,583,593,618,638,644,681,685,709,711 +0400_00249 10,11,12,15,19,20,21,179,181,182,256,257,284,285,286,287,309,333,334,341,342,345,346,347,352,353,356,357,358,359,366,367,371,373,374,375,377,381,382,383,385,388,391,397,404,407,417,419,421,431,432,436,438,441,442,443,444,446,447,448,450,453,454,462,465,471,473,483,491,492,494,496,498,499,507,521,522,524,525,531,536,539,540,541,542,544,546,549,550,553,554,556,557,565,567,571,572,574,575,576,578,579,580,582,583,585,586,588,591,593,596,598,600,601,604,607,608,609,614,618,619,620,624,626,629,634,635,638,639,640,641,642,643,652,656,657,658,660,661,665,666,668,669,672,678,679,680,681,682,683,684,685,686,687,690,692,703,704,709,710,711,713 +0400_00250 10,11,12,15,16,19,20,144,146,147,179,180,256,257,258,284,285,286,287,300,309,333,334,339,341,342,345,346,352,353,356,357,358,359,366,371,372,373,374,377,378,381,382,383,385,386,387,388,391,393,394,397,400,401,404,407,417,419,421,431,432,435,436,438,441,442,443,444,446,447,448,450,453,454,465,471,473,483,491,492,496,499,503,507,517,521,522,524,525,528,529,531,536,537,539,540,541,542,543,546,547,549,550,553,556,557,565,567,571,574,575,577,578,579,580,583,585,586,591,593,596,600,601,604,607,608,609,614,618,619,620,629,634,635,638,641,642,644,652,656,657,658,661,665,666,668,669,678,679,680,681,683,684,685,689,690,692,693,696,697,698,699,700,703,705,709,710,711,713,722,736,759,785,799,822 +0400_00251 10,11,19,20,179,182,284,285,287,309,333,334,338,342,345,347,353,367,375,381,406,407,421,441,444,453,536,580,582,583,615,618,638,640,643,681,685,694,709,711 +0400_00252 10,11,15,179,180,256,284,285,286,300,333,334,345,346,352,356,357,366,371,372,385,394,417,431,435,442,447,465,471,491,517,521,525,529,550,553,557,565,571,579,583,585,593,596,600,604,608,609,619,634,635,641,661,665,669,678,679,680,684,689,709,710,711 +0400_00253 10,11,12,15,16,17,19,20,21,31,144,146,147,151,154,179,181,182,186,189,256,257,258,259,284,285,286,287,300,309,315,333,340,341,342,345,346,347,352,353,356,358,359,360,366,367,374,376,377,378,379,380,382,385,387,388,389,390,391,392,393,394,397,398,400,401,404,406,407,408,412,417,419,421,426,432,438,439,440,442,443,444,448,450,451,452,454,457,465,473,483,485,486,488,489,492,494,495,496,500,505,507,520,522,524,528,531,536,537,539,541,546,548,550,554,556,561,567,568,570,572,573,581,583,586,593,594,597,602,603,612,613,614,615,618,622,625,629,637,638,639,640,648,655,657,658,660,663,664,674,675,681,682,683,684,691,692,703 +0400_00254 10,11,19,20,179,182,284,285,287,309,333,334,338,342,345,347,353,367,375,381,406,407,421,441,444,453,536,580,582,583,615,618,638,640,643,681,685,694,709,711 +0400_00255 10,11,12,15,19,20,179,180,256,284,285,286,287,300,309,333,334,342,345,346,352,353,356,357,366,367,371,372,375,382,383,385,394,406,407,417,431,435,442,447,471,477,491,499,517,521,525,529,542,543,545,549,553,557,565,566,568,571,574,575,579,583,585,590,591,593,595,596,600,604,605,607,608,609,618,619,620,627,631,632,635,638,641,642,644,652,656,661,663,664,665,667,668,669,678,679,680,681,684,689,690,692,697,699,700,709,710,711,715,736,762,778,799,825 +0400_00256 10,11,12,15,16,19,179,180,256,284,285,286,287,300,333,334,341,345,346,352,353,356,357,366,371,372,375,377,378,385,391,392,393,394,417,421,431,435,438,440,442,444,447,450,452,465,471,491,494,503,517,521,525,529,536,541,546,547,550,553,554,557,565,570,571,579,580,583,585,593,596,598,600,601,604,608,609,612,614,619,624,629,634,635,641,644,646,647,657,661,665,666,669,672,673,678,679,680,684,685,689,693,696,705,708,709,710,711,717,780 +0400_00257 10,11,12,15,19,179,180,256,284,285,286,287,300,309,333,334,340,342,345,346,347,352,353,356,357,366,367,371,372,385,394,407,417,431,435,442,447,471,491,517,521,525,529,549,553,557,565,567,571,572,574,575,579,583,585,593,596,600,604,608,609,618,619,620,635,638,641,642,644,656,661,665,668,669,678,679,680,681,684,689,690,697,699,709,710,711 +0400_00258 10,11,12,15,16,19,20,144,146,147,151,154,256,257,284,285,286,287,333,334,336,341,345,346,347,352,353,356,358,359,366,367,371,373,374,375,376,377,380,381,388,390,391,392,397,398,404,406,417,419,421,432,436,438,441,442,443,444,446,447,448,450,451,453,454,473,483,485,486,488,491,492,496,500,503,505,507,520,522,524,536,539,540,541,546,547,548,557,561,570,571,573,580,583,586,593,596,597,600,609,612,614,615,637,638,641,655,658,666,675,680,681,683,684,685,687,689,690,692,693,696,703,704,708,709,710,711,713 +0400_00259 10,11,12,15,16,17,19,20,21,144,146,147,151,154,179,181,182,256,257,258,259,284,285,286,287,300,309,333,340,341,342,345,346,347,352,353,356,358,359,360,366,367,374,376,377,378,379,380,382,385,387,388,389,390,391,392,393,394,397,398,400,401,404,406,407,417,419,421,432,438,439,440,442,443,444,448,450,451,452,454,465,473,483,485,486,488,489,492,494,495,496,500,505,507,520,522,524,528,531,536,537,539,541,546,548,550,554,556,561,567,568,570,572,573,581,583,586,593,594,597,602,603,612,613,614,615,618,622,625,629,637,638,639,640,646,648,651,655,657,658,660,663,664,674,675,681,682,683,684,691,692,703 +0400_00260 10,11,15,16,17,19,20,144,146,147,179,181,182,256,257,258,259,284,285,286,287,300,333,341,352,353,356,358,359,360,366,375,376,377,378,379,380,382,385,387,388,389,390,391,392,393,394,397,398,400,401,404,417,419,421,432,438,439,440,442,443,444,450,451,452,454,465,473,483,485,486,488,489,494,495,496,500,505,507,520,522,524,528,531,536,537,539,541,546,548,550,554,556,561,570,573,581,586,594,597,602,603,612,614,622,625,629,637,646,647,648,651,655,658,674,675 +0400_00261 10,11,15,19,20,21,34,179,184,185,284,285,286,287,300,306,333,342,345,352,353,375,394,417,421,435,440,442,444,447,452,459,460,465,499,525,554,600,644,672 +0400_00262 10,11,15,16,17,19,20,144,146,147,179,181,182,256,257,258,259,284,285,286,287,300,333,341,352,353,356,358,359,360,366,374,375,376,377,378,379,380,382,385,387,388,389,390,391,392,393,394,397,398,400,401,404,417,419,421,432,438,439,440,442,443,444,448,450,451,452,454,465,473,483,485,486,488,489,492,494,495,496,500,505,507,520,522,524,528,529,531,536,537,539,541,546,548,550,554,556,561,570,573,581,586,594,597,602,603,612,614,622,625,629,637,646,647,648,651,655,658,674,675 +0400_00263 10,11,19,20,179,180,256,284,285,287,309,333,334,342,345,353,356,357,371,372,381,382,383,385,407,417,421,431,435,441,442,444,447,453,471,491,494,499,517,521,525,536,542,543,549,553,554,557,565,571,574,575,576,579,580,582,583,585,591,596,598,600,604,607,609,618,619,620,624,626,635,638,640,641,642,643,652,656,661,665,668,669,672,673,678,679,680,681,685,689,690,693,699,705,709,710,711,757,820 +0400_00264 10,11,12,15,16,19,20,179,180,256,284,285,286,287,300,309,333,334,339,341,342,345,346,352,353,356,357,366,371,372,377,378,381,385,394,407,417,421,431,433,435,438,441,442,444,447,450,453,465,471,491,494,503,517,521,525,529,536,537,546,547,550,553,554,557,565,567,571,579,580,581,583,585,593,596,598,600,601,604,608,609,618,619,624,625,634,635,638,641,644,661,665,666,669,672,673,674,678,679,680,681,684,685,687,688,689,690,693,697,699,700,705,709,710,711,759,822 +0400_00265 10,11,12,19,20,21,179,180,256,284,285,287,309,333,334,342,345,353,356,357,371,372,381,382,383,385,407,417,421,431,435,441,442,444,447,453,471,491,499,517,521,525,536,542,543,549,553,557,565,571,574,575,579,580,583,585,591,596,598,600,604,607,609,618,619,620,635,638,641,642,652,656,661,665,668,669,678,679,680,681,682,685,687,689,690,691,693,694,697,699,700,702,705,706,709,710,711,720,736,757,783,799,820 +0400_00266 10,11,12,15,16,19,20,21,34,144,146,147,179,180,256,284,285,286,287,294,300,306,333,334,339,341,342,345,346,352,353,354,356,357,366,367,371,372,375,382,383,384,385,391,392,393,394,406,415,417,421,431,435,440,442,444,447,452,458,460,465,466,471,477,484,491,494,499,517,521,525,529,532,533,536,541,542,543,549,550,553,554,557,565,566,570,571,574,575,579,580,582,583,585,590,593,595,596,598,600,604,605,607,608,609,612,614,619,620,624,626,627,629,634,635,638,639,641,642,643,644,646,647,652,656,657,661,665,667,669,672,673,678,679,680,681,684,685,689,690,693,699,705,709,710,711,721,737,757,784,800,820 +0400_00267 10,11,12,15,16,17,19,20,144,146,147,151,154,179,181,182,256,257,258,259,284,285,286,287,300,309,333,340,341,342,345,346,347,352,353,356,358,359,360,366,367,374,375,376,377,378,379,380,385,387,388,389,390,391,392,394,397,398,404,406,407,417,419,432,438,439,442,443,448,450,451,454,465,473,483,485,486,488,492,496,500,505,507,520,522,524,531,539,541,546,548,550,556,561,567,568,570,572,573,583,586,593,594,597,602,612,613,614,615,618,622,629,637,638,639,640,655,657,658,660,663,664,675,681,683,684 +0400_00268 10,11,15,16,17,19,20,144,146,147,179,181,182,256,257,258,259,284,285,286,287,300,333,341,352,353,356,358,359,360,366,374,375,376,377,378,379,380,382,385,387,388,389,390,391,392,393,394,397,398,400,401,404,417,419,421,432,438,439,440,442,443,444,448,450,451,452,454,465,473,483,485,486,488,489,492,494,495,496,500,505,507,520,522,524,528,529,531,536,537,539,541,546,548,550,554,556,561,570,573,581,586,594,597,602,603,612,614,622,625,629,637,646,647,648,651,655,658,674,675 +0400_00269 10,11,12,15,16,19,20,21,144,147,179,181,182,256,257,284,285,286,287,300,309,333,334,340,342,345,346,347,352,353,356,357,359,366,367,371,373,374,375,376,377,380,382,385,388,390,391,392,393,394,397,398,400,401,404,406,407,417,419,421,431,436,440,442,443,444,446,447,448,450,451,452,454,465,473,483,485,488,489,492,494,496,505,507,520,522,524,528,531,536,539,541,546,550,554,556,561,568,572,573,577,581,583,586,593,594,597,600,602,613,614,615,618,622,625,629,637,638,639,640,646,647,648,651,655,657,658,663,664,673,674,675,681,683,684,691,692,703 +0400_00270 10,11,12,15,16,17,19,20,34,144,147,256,257,284,285,286,287,294,300,302,333,342,345,346,350,352,353,354,356,366,369,371,372,375,376,382,385,391,392,393,394,396,402,406,410,413,417,421,424,433,435,442,444,446,447,450,455,456,465,471,477,491,494,499,503,508,517,521,525,529,536,537,541,542,543,549,550,553,554,557,561,565,566,567,571,574,575,579,580,583,585,587,590,593,595,596,598,600,603,604,605,607,608,609,614,615,616,620,621,624,627,629,633,634,635,637,638,641,642,644,652,655,656,659,660,661,665,667,669,672,673,678,679,680,681,684,685,692,696,703 +0400_00271 10,11,12,15,16,17,19,20,21,144,146,147,151,154,179,181,182,256,257,258,259,284,285,286,287,300,309,333,340,341,342,345,346,347,352,353,356,358,359,360,366,367,374,375,376,377,378,379,380,385,387,388,389,390,391,392,394,397,398,404,406,407,417,419,432,438,439,442,443,448,450,451,454,465,473,483,485,486,488,489,492,496,500,505,507,520,522,524,531,539,541,546,548,550,556,561,567,568,570,572,573,583,586,593,594,597,602,612,613,614,615,618,622,629,637,638,639,640,655,657,658,660,663,664,675,681,682,683,684,691,692,703 +0400_00272 10,11,12,15,19,20,179,180,256,284,285,286,287,300,309,333,334,337,340,341,342,345,346,347,352,353,356,357,366,367,371,372,375,382,383,385,391,393,394,407,417,431,435,442,447,471,491,499,517,521,525,529,541,542,543,549,553,557,565,567,571,572,574,575,576,579,583,585,591,593,596,600,604,607,608,609,614,618,619,620,635,638,640,641,642,644,652,656,657,660,661,665,668,669,678,679,680,681,684,689,690,691,697,698,699,702,709,710,711,715,735,757,778,798,820 +0400_00273 10,11,12,15,19,20,179,180,256,284,285,286,287,300,309,333,334,345,346,352,353,356,357,366,371,372,381,385,391,393,394,407,417,421,431,435,440,441,442,444,447,452,453,471,491,517,521,525,529,536,537,541,553,557,565,567,571,579,580,583,585,593,596,600,603,604,609,614,619,635,641,644,646,647,657,660,661,665,669,678,679,680,684,685,689,693,697,705,709,710,711 +0400_00274 10,11,12,15,16,19,20,179,180,256,284,285,286,287,300,309,333,334,339,340,341,342,345,346,347,352,353,356,357,366,367,371,372,375,382,383,385,391,393,394,406,407,417,421,431,435,440,442,444,447,452,471,477,491,499,517,521,525,529,536,541,542,543,549,553,557,565,566,567,568,571,572,574,575,579,580,583,585,590,593,595,596,598,600,604,605,607,608,609,614,615,619,620,621,627,633,635,638,639,641,642,644,652,656,657,660,661,663,664,665,667,669,678,679,680,681,684,685,689,690,693,697,705,709,710,711,715,778 +0400_00275 10,11,15,19,20,284,285,286,287,300,309,333,345,346,352,353,366,375,381,391,393,394,407,421,440,441,444,452,453,529,536,537,541,567,580,593,603,614,644,646,647,657,660 +0400_00276 10,11,19,20,21,144,147,256,257,284,285,287,309,333,342,345,347,353,356,367,371,372,381,382,385,406,407,410,417,421,433,435,441,442,444,447,453,463,471,477,491,494,499,517,521,525,536,538,542,543,549,553,554,557,565,566,568,571,572,574,575,579,580,583,585,590,595,596,598,600,604,605,606,607,609,615,618,620,621,624,627,633,635,638,641,642,652,656,661,663,664,665,667,668,669,672,673,678,679,680,681,685,690,691,693,694,695,702,706,707 +0400_00277 10,11,15,16,19,20,179,181,182,256,257,284,285,286,287,333,345,346,352,353,356,359,366,371,372,373,374,375,376,377,380,382,385,388,390,391,392,397,398,404,417,419,421,435,436,440,442,443,444,446,447,448,450,451,452,454,465,473,483,485,488,492,494,496,503,505,507,517,520,522,524,531,536,539,540,541,546,547,550,554,556,561,573,577,581,586,594,597,602,614,622,625,629,637,646,647,648,651,655,658,673,674,675 +0400_00278 10,11,15,19,20,179,180,256,284,285,286,287,300,309,333,334,341,345,352,353,356,357,371,372,377,378,381,385,394,407,417,421,431,435,438,441,442,444,447,450,453,465,471,491,494,503,517,521,525,536,546,547,549,550,553,554,557,565,571,574,575,579,580,583,585,593,596,598,600,601,604,608,609,618,619,620,624,634,635,638,641,642,644,656,661,665,666,668,669,672,673,678,679,680,681,684,685,689,690,692,693,696,699,704,705,708,709,710,711,717,780 +0400_00279 10,11,12,15,16,19,20,21,179,180,256,284,285,286,287,300,302,309,333,334,339,341,342,345,346,352,353,356,357,366,371,372,377,378,381,382,383,385,394,396,402,407,417,421,424,431,435,438,441,442,444,447,450,453,455,456,465,471,491,499,503,515,517,521,525,529,536,537,542,543,544,546,547,549,550,553,557,559,565,567,571,574,575,579,580,583,585,588,591,593,596,600,601,604,607,608,609,618,619,620,634,635,638,641,642,644,650,652,656,661,665,666,668,669,678,679,680,681,684,685,689,690,693,697,699,705,709,710,711,715,738,764,778,801,827 +0400_00280 10,11,12,15,16,19,144,146,147,179,180,256,257,258,284,285,286,287,300,333,334,339,341,345,346,352,353,356,357,358,359,366,371,372,373,374,377,378,385,386,387,388,391,393,394,397,400,401,404,417,419,421,431,432,435,436,438,440,442,443,444,446,447,448,450,452,454,465,471,473,483,491,492,496,503,507,517,521,522,524,525,528,529,531,536,537,539,540,541,546,547,550,553,556,557,565,570,571,577,578,579,580,583,585,586,593,596,600,601,604,608,609,614,619,629,634,635,641,644,657,658,661,665,666,669,678,679,680,684,685,689,693,696,697,698,705,709,710,711,713,759,822 +0400_00281 10,11,15,16,17,19,20,144,146,147,179,181,182,256,257,258,259,284,285,286,287,300,333,341,352,353,356,358,359,360,366,375,376,377,378,379,380,382,385,387,388,389,390,391,392,393,394,397,398,400,401,404,417,419,421,432,438,439,440,442,443,444,450,451,452,454,465,473,483,485,486,488,489,494,495,496,500,505,507,520,522,524,528,531,536,537,539,541,546,548,550,554,556,561,570,573,581,586,594,597,602,603,612,614,622,625,629,637,646,647,648,651,655,658,674,675 +0400_00282 10,11,15,16,17,19,20,144,146,147,179,181,182,256,257,258,259,284,285,286,287,300,333,341,352,353,356,358,359,360,366,374,375,376,377,378,379,380,382,385,387,388,389,390,391,392,393,394,397,398,400,401,404,417,419,421,432,438,439,440,442,443,444,448,450,451,452,454,465,473,483,485,486,488,489,492,494,495,496,500,505,507,520,522,524,528,531,536,537,539,541,546,548,550,554,556,561,570,573,581,586,594,597,602,603,612,614,622,625,629,637,646,647,648,651,655,658,674,675 +0400_00283 10,11,12,15,16,19,20,21,179,180,256,284,285,286,287,300,302,309,333,334,339,341,345,346,352,353,356,357,366,371,372,377,378,381,385,394,396,402,407,417,421,424,431,435,438,441,442,444,447,450,453,455,456,465,471,491,503,515,517,521,525,529,536,537,546,547,550,553,557,559,565,567,571,579,580,583,585,593,596,600,601,604,608,609,618,619,634,635,638,641,644,661,665,666,669,678,679,680,681,684,685,689,690,693,697,699,705,709,710,711,717,780 +0400_00284 10,11,12,15,19,20,179,180,256,284,285,286,287,300,309,333,341,342,345,352,353,356,371,372,375,377,378,382,383,385,391,393,394,407,417,421,435,438,440,442,444,447,450,452,465,471,491,496,499,503,517,521,525,542,543,546,547,549,550,553,557,565,571,574,575,579,583,585,586,591,593,596,600,601,604,607,608,609,614,618,619,620,629,634,635,638,641,642,644,646,652,656,657,658,661,665,666,668,669,678,679,680,681,683,684,690,722,785 +0400_00285 10,11,12,15,19,20,21,284,285,286,287,300,309,333,334,335,340,342,345,346,347,352,353,366,367,375,381,391,393,394,407,421,440,441,444,452,453,463,529,536,538,541,567,572,580,581,593,614,618,638,639,640,644,646,647,657,660,683,687,709,712 +0400_00286 10,11,12,15,19,20,21,284,285,286,287,300,309,333,334,335,340,342,345,346,347,352,353,366,367,375,381,391,393,394,407,421,440,441,444,452,453,463,529,536,538,541,567,572,580,581,593,614,618,638,639,640,644,646,647,657,660,683,687,709,712 +0400_00287 10,11,15,19,20,179,180,256,284,285,286,287,300,309,333,334,341,342,345,352,353,356,357,371,372,377,378,381,382,383,385,394,407,417,421,431,435,438,441,442,444,447,450,453,465,471,491,494,499,517,521,525,536,542,543,544,546,549,550,553,554,557,565,567,571,574,575,579,580,581,583,585,588,591,593,596,598,600,601,604,607,608,609,618,619,620,624,625,634,635,638,639,641,642,652,656,661,665,666,668,669,672,673,674,678,679,680,681,682,684,685,687,689,690,693,699,700,705,709,710,711,736,759,764,799,822,827 +0400_00288 10,11,19,20,21,284,285,287,309,333,334,336,345,353,375,381,407,421,441,444,453,536,580,618,638,682,687,688,709 +0400_00289 10,11,19,20,21,179,180,256,284,285,287,309,333,334,342,345,353,356,357,371,372,381,382,383,385,407,417,421,431,435,441,442,444,447,453,471,491,494,499,517,521,525,536,542,543,545,549,553,554,557,565,568,571,574,575,576,579,580,582,583,585,591,596,598,604,607,609,618,619,620,624,626,632,635,638,640,641,642,643,652,654,656,661,664,665,668,669,672,673,678,679,680,681,682,685,687,689,690,691,693,694,699,700,702,705,706,709,710,711,715,736,741,757,762,778,799,804,820,825 +0400_00290 10,11,12,15,19,20,284,285,286,287,300,309,333,345,346,352,353,366,381,394,407,421,441,444,453,529,536,580,583,593,618,638,644,680,681,684,685,689,690,693,697,699,705 +0400_00291 10,11,12,15,179,180,256,284,285,286,300,333,334,345,346,352,356,357,366,371,372,375,385,391,393,394,417,431,435,442,447,471,491,517,521,525,529,541,553,557,565,571,579,583,585,593,596,600,604,608,609,614,619,635,641,644,661,665,669,678,679,680,684,689,697,709,710,711 +0400_00292 10,11,12,15,179,180,256,284,285,286,333,334,345,346,352,356,357,366,371,372,375,385,391,392,417,431,435,442,447,471,491,517,521,525,541,553,557,565,571,579,583,585,593,596,600,604,608,609,614,619,635,641,661,665,669,678,679,680,684,689,697,709,710,711 +0400_00293 10,11,15,19,20,34,144,149,150,179,180,256,284,285,286,287,294,300,306,333,334,345,352,353,354,356,357,371,372,384,385,394,415,417,421,431,435,440,442,444,447,452,458,460,465,466,471,484,491,494,517,521,525,532,533,536,550,553,554,557,565,571,579,580,583,585,593,596,598,600,604,608,609,619,624,634,635,641,661,665,669,672,673,678,679,680,684,685,689,693,705,709,710,711,758,821 +0400_00294 10,11,19,20,21,284,285,287,309,333,345,353,381,407,417,421,435,441,442,444,447,453,491,517,525,536,557,600,618,642,661,679 +0400_00295 10,11,15,19,20,179,180,256,284,285,286,287,300,309,333,334,341,342,345,352,353,356,357,371,372,377,378,381,382,383,385,394,407,417,421,431,435,438,441,442,444,447,450,453,465,471,491,494,499,503,517,521,525,536,542,543,546,547,549,550,553,554,557,565,571,574,575,576,579,580,582,583,585,591,593,596,598,600,601,604,607,608,609,618,619,620,624,626,634,635,638,639,640,641,642,643,644,652,653,656,661,665,666,668,669,672,673,678,679,680,681,684,685,689,690,692,693,696,699,704,705,708,709,710,711,717,743,757,780,806,820 +0400_00296 10,11,19,20,179,182,256,257,284,285,287,309,333,342,345,347,353,356,367,371,372,375,382,383,385,406,407,410,417,421,433,435,437,442,444,447,449,463,471,477,491,494,499,517,521,525,536,538,542,543,545,549,553,554,557,565,566,568,571,574,575,579,580,582,583,585,589,590,591,595,596,598,604,605,607,609,615,618,619,620,621,624,626,627,631,632,633,635,638,641,642,643,652,656,661,663,664,665,667,668,669,672,673,678,679,680,681,682,685,687,690,693 +0400_00297 10,11,12,19,20,21,22,179,180,182,186,189,193,256,257,258,284,285,287,309,333,334,340,342,345,347,348,353,356,357,367,368,371,372,381,382,383,385,386,406,407,410,417,421,431,433,435,441,442,444,447,453,471,477,491,494,499,517,521,525,536,542,543,545,549,553,554,557,564,565,566,568,571,572,574,575,576,579,580,582,583,585,590,591,595,596,598,600,604,605,607,609,611,615,618,619,620,621,623,624,626,627,631,632,633,635,638,640,641,642,643,652,654,656,661,662,663,664,665,667,668,669,672,673,678,679,680,681,682,685,687,689,690,691,693,694,695,697,699,700,701,702,705,706,707,709,710,711,715,720,736,741,757,762,778,783,799,804,820,825 +0400_00298 10,11,15,19,20,34,284,285,286,287,294,300,309,333,339,341,345,346,350,352,353,354,366,367,369,375,381,391,393,394,407,413,421,441,444,449,452,453,508,529,536,537,541,567,580,587,603,614,618,638,644,646,647,660 +0400_00299 10,11,15,16,17,19,20,144,146,147,179,181,182,256,257,258,259,284,285,286,287,300,333,341,352,353,356,358,359,360,366,375,376,377,378,379,380,382,385,387,388,389,390,391,392,393,394,397,398,400,401,404,417,419,421,432,438,439,440,442,443,444,450,451,452,454,465,473,483,485,486,488,489,494,495,496,500,505,507,520,522,524,528,531,536,537,539,541,546,548,550,554,556,561,570,573,581,586,594,597,602,603,612,614,622,625,629,637,646,647,648,651,655,658,674,675 +0400_00300 10,11,12,15,19,20,21,179,180,256,284,285,286,287,300,309,333,334,345,346,347,352,353,356,357,366,367,371,372,381,385,391,393,394,407,417,421,431,435,440,441,442,444,447,452,453,463,465,471,491,494,517,521,525,529,536,537,538,541,550,553,554,557,560,565,567,568,571,572,579,580,583,585,593,596,598,600,603,604,608,609,614,619,624,629,634,635,641,646,647,657,660,661,664,665,669,672,673,678,679,680,684,685,689,693,705,709,710,711 +0400_00301 10,11,15,16,17,19,20,144,146,147,179,181,182,256,257,258,259,284,285,286,287,300,333,341,352,353,356,358,359,360,366,374,375,376,377,378,379,380,382,385,387,388,389,390,391,392,393,394,397,398,400,401,404,417,419,421,432,438,439,440,442,443,444,448,450,451,452,454,465,473,483,485,486,488,489,492,494,495,496,500,505,507,520,522,524,528,531,536,537,539,541,546,548,550,554,556,561,570,573,581,586,594,597,602,603,612,614,622,625,629,637,646,647,648,651,655,658,674,675 +0400_00302 1,10,11,12,15,16,19,20,144,146,147,179,180,256,257,258,284,285,286,287,300,309,333,334,339,341,345,346,352,353,356,357,358,359,366,371,372,373,374,377,378,381,385,386,387,388,391,393,394,397,400,401,404,407,417,419,421,431,432,435,436,438,441,442,443,444,446,447,448,450,453,454,465,471,473,483,491,492,496,503,507,517,521,522,524,525,528,529,531,536,537,539,540,541,546,547,550,553,556,557,565,567,571,577,578,579,580,583,585,586,593,596,600,601,604,608,609,614,618,619,629,634,635,638,641,644,657,658,661,665,666,669,678,679,680,681,684,685,689,690,692,693,696,697,698,699,700,703,705,709,710,711,713,759,822 +0400_00303 10,11,12,15,16,19,20,144,146,147,179,180,256,257,258,284,285,286,287,300,309,333,334,339,341,345,346,352,353,356,357,358,359,366,371,372,373,374,377,378,381,385,386,387,388,391,393,394,397,400,401,404,407,417,419,421,431,432,435,436,438,441,442,443,444,446,447,448,450,453,454,465,471,473,483,491,492,496,503,507,517,521,522,524,525,528,529,531,536,537,539,540,541,546,547,550,553,556,557,565,567,571,577,578,579,580,583,585,586,593,596,600,601,604,608,609,614,618,619,629,634,635,638,641,644,657,658,661,665,666,669,678,679,680,681,684,685,689,690,692,693,696,697,698,699,700,703,705,709,710,711,713,759,822 +0400_00304 10,11,12,19,20,21,179,180,182,186,256,284,285,287,309,333,334,340,342,345,347,348,353,356,357,367,368,371,372,381,382,383,385,406,407,417,431,435,442,447,471,477,491,499,517,521,525,542,543,549,553,557,564,565,566,568,571,572,574,575,576,579,583,585,590,595,596,600,604,605,607,609,611,615,618,619,620,621,627,633,635,638,640,641,642,652,656,661,662,663,664,665,667,668,669,678,679,680,681,682,689,690,691,699,701,702,709,710,711,757,820 +0400_00305 10,11,12,15,16,144,146,147,179,180,256,257,258,284,285,286,300,333,334,341,345,346,352,356,357,358,359,366,371,372,373,374,377,378,385,386,387,388,391,393,394,397,400,401,404,417,419,431,432,435,436,438,442,443,446,447,448,450,454,465,471,473,483,491,492,496,503,507,517,521,522,524,525,528,529,531,539,540,541,546,547,550,553,556,557,565,571,577,578,579,583,585,586,593,596,600,601,604,608,609,614,619,629,634,635,641,644,657,658,661,665,666,669,678,679,680,684,689,697,698,709,710,711,713,759,822 +0400_00306 10,11,19,20,179,180,256,284,285,287,309,333,342,345,353,356,371,372,382,383,385,407,417,435,442,447,471,491,499,517,521,525,542,543,549,553,557,565,571,574,575,579,583,585,591,596,600,604,607,609,618,619,620,635,638,641,642,652,656,661,665,668,669,678,679,680,681,682,690,720,783 +0400_00307 10,11,19,20,21,284,285,287,309,333,345,353,381,407,421,441,444,453,536,580,583,618,638,680,681,685,690,693 +0400_00308 10,11,12,19,20,21,179,180,185,186,187,193,256,258,284,285,287,309,333,334,340,342,345,347,353,356,357,367,371,372,382,383,385,406,407,417,431,435,442,447,471,477,491,499,517,521,525,542,543,545,549,553,557,565,566,568,571,572,574,575,576,579,583,585,590,591,595,596,600,604,605,607,609,615,618,619,620,621,627,632,633,635,638,640,641,642,652,654,656,661,663,664,665,667,668,669,678,679,680,681,682,689,690,691,697,698,699,700,701,702,709,710,711,715,736,741,757,762,778,799,804,820,825 +0400_00309 10,11,12,15,16,17,19,20,34,144,146,147,151,154,179,181,182,256,257,258,259,284,285,286,287,294,300,309,333,340,341,342,345,346,347,350,352,353,354,356,358,359,360,366,367,369,374,375,376,377,378,379,380,385,387,388,389,390,391,392,394,397,398,404,406,407,413,417,419,432,438,439,442,443,448,450,451,454,465,473,483,485,486,488,492,496,500,505,507,508,520,522,524,531,539,541,546,548,550,556,561,567,568,570,572,573,583,586,587,593,594,597,602,612,613,614,615,618,622,629,637,638,639,640,655,657,658,660,663,664,675,681,683,684 +0400_00310 10,11,12,19,20,21,179,180,256,284,285,287,309,333,334,340,342,345,347,353,356,357,367,371,372,381,382,383,385,407,417,421,431,435,441,442,444,447,453,463,471,491,499,517,521,525,536,538,542,543,549,553,557,565,568,571,572,574,575,579,580,583,585,591,596,600,604,607,609,618,619,620,635,638,641,642,652,656,661,664,665,668,669,678,679,680,681,685,689,690,693,697,699,705,709,710,711,715,778 +0400_00311 10,11,12,19,20,179,180,256,284,285,287,309,333,334,345,353,356,357,371,372,381,385,407,417,421,431,435,441,442,444,447,453,471,491,517,521,525,536,553,557,565,571,579,580,583,585,596,598,600,604,609,618,619,635,638,641,642,656,661,665,669,678,679,680,681,685,689,690,693,697,699,705,709,710,711 +0400_00312 10,11,12,15,16,144,146,147,179,180,256,257,258,284,285,286,300,333,334,341,345,346,352,356,357,358,359,366,371,372,373,374,375,377,378,385,386,387,388,391,393,394,397,400,401,404,417,419,431,432,435,436,438,442,443,446,447,448,450,454,465,471,473,483,491,492,496,503,507,517,521,522,524,525,528,529,531,539,540,541,546,547,550,553,556,557,565,571,577,578,579,583,585,586,593,596,600,601,604,608,609,614,619,629,634,635,641,644,657,658,661,665,666,669,678,679,680,684,689,697,698,709,710,711,713,759,822 +0400_00313 10,11,19,20,284,285,287,309,333,334,338,342,345,353,375,381,407,421,441,444,453,463,536,538,568,580,618,638,664,709 +0400_00314 10,11,12,15,19,20,21,179,180,256,284,285,286,287,300,309,333,334,339,341,342,345,346,352,353,356,357,366,371,372,375,381,382,383,385,391,393,394,407,417,421,431,435,440,441,442,444,447,452,453,471,491,499,517,521,525,529,536,537,541,542,543,549,553,557,565,567,571,574,575,579,580,583,585,591,593,596,600,603,604,607,608,609,614,618,619,620,635,638,641,642,644,646,647,652,656,657,660,661,665,668,669,678,679,680,681,684,685,689,690,693,697,699,705,709,710,711,715,778 +0400_00315 10,11,12,15,19,144,146,147,179,180,256,257,258,284,285,286,287,300,309,333,334,341,342,345,346,352,353,356,357,358,359,366,371,372,373,374,377,378,382,383,385,386,387,388,391,393,394,397,400,401,404,407,417,419,431,432,435,436,438,442,443,446,447,448,450,454,465,471,473,483,491,492,496,499,503,507,517,521,522,524,525,528,529,531,539,540,541,542,543,546,547,549,550,553,556,557,565,571,574,575,577,578,579,583,585,586,591,593,596,600,601,604,607,608,609,614,618,619,620,629,634,635,638,641,642,644,652,656,657,658,661,665,666,668,669,678,679,680,681,683,684,689,690,692,697,699,700,703,709,710,711,722,736,759,785,799,822 +0400_00316 10,11,15,16,17,19,20,144,146,147,179,181,182,256,257,258,259,284,285,286,287,300,333,341,352,353,356,358,359,360,366,374,375,376,377,378,379,380,382,385,387,388,389,390,391,392,393,394,397,398,400,401,404,417,419,421,432,438,439,440,442,443,444,448,450,451,452,454,465,473,483,485,486,488,489,492,494,495,496,500,505,507,520,522,524,528,529,531,536,537,539,541,546,548,550,554,556,561,570,573,581,586,594,597,602,603,612,614,622,625,629,637,646,647,648,651,655,658,674,675 +0400_00317 10,11,15,19,20,284,285,286,287,300,309,333,334,345,346,352,353,366,375,381,391,393,394,407,417,421,431,435,440,441,442,444,447,452,453,465,525,529,536,537,541,554,567,600,603,614,646,647,657,660,672,673 +0400_00318 10,11,19,20,179,180,256,284,285,287,309,333,334,342,345,347,353,356,357,367,371,372,382,383,385,407,417,421,431,435,437,442,444,447,449,471,491,494,499,517,521,525,536,542,543,545,549,553,554,557,565,568,571,574,575,579,580,583,585,591,596,598,600,604,607,609,618,619,620,624,632,635,638,641,642,652,656,661,664,665,668,669,672,673,678,679,680,681,685,687,689,690,693,694,700,705,706,709,710,711,715,736,762,778,799,825 +0400_00319 10,11,12,15,19,20,144,146,147,179,180,256,257,258,284,285,286,287,300,309,333,334,341,342,345,346,352,353,356,357,358,359,366,371,372,373,374,377,378,381,382,383,385,386,387,388,391,393,394,397,400,401,404,407,417,419,421,431,432,435,436,438,441,442,443,444,446,447,448,450,453,454,465,471,473,483,491,492,496,499,503,507,517,521,522,524,525,528,529,531,536,539,540,541,542,543,546,547,549,550,553,556,557,565,571,574,575,577,578,579,580,583,585,586,591,593,596,598,600,601,604,607,608,609,614,618,619,620,629,634,635,638,641,642,644,652,656,657,658,661,665,666,668,669,678,679,680,681,683,684,685,686,689,690,692,693,696,697,698,699,700,703,704,705,708,709,710,711,713,722,736,759,785,799,822 +0400_00320 10,11,12,15,16,19,20,21,179,180,256,284,285,286,287,300,309,333,334,339,341,345,346,352,353,356,357,366,371,372,381,385,391,393,394,407,417,421,431,435,440,441,442,444,447,452,453,471,491,517,521,525,529,536,537,541,553,557,565,567,570,571,579,580,581,583,585,593,596,600,603,604,608,609,612,614,618,619,635,638,639,641,644,646,647,657,660,661,665,669,678,679,680,681,683,684,685,686,687,688,689,690,693,697,699,705,709,710,711 +0400_00321 10,11,12,15,19,144,146,147,179,183,256,257,284,285,286,287,300,333,334,341,342,345,346,352,353,356,357,358,359,366,371,372,373,374,377,385,388,391,393,394,397,400,401,404,417,419,421,431,432,433,435,436,438,442,443,444,446,447,448,450,454,465,471,473,483,491,492,494,496,503,507,517,521,522,524,525,528,529,531,536,539,540,541,546,547,550,553,554,556,557,565,571,577,578,579,580,581,583,585,586,593,596,598,601,604,608,609,614,624,625,629,634,635,641,644,657,658,661,665,666,669,672,673,674,678,679,680,684,685,686,689,693,696,697,705,708,709,710,711,822 +0400_00322 10,11,19,20,21,284,285,287,309,333,334,336,345,353,375,381,407,421,441,444,453,536,580,583,618,638,681,685,691,694,695,709,710 +0400_00323 10,11,15,19,20,284,285,286,287,300,309,333,334,336,345,346,352,353,366,375,381,391,393,394,407,421,440,441,444,452,453,529,536,537,541,567,580,593,603,614,644,646,647,657,660,709 +0400_00324 10,11,12,15,19,20,21,144,146,147,179,180,182,186,256,257,258,284,285,286,287,300,309,333,334,340,341,342,345,346,347,348,352,353,356,357,358,359,366,367,368,371,372,373,374,377,378,381,382,383,385,386,387,388,391,393,394,397,400,401,404,406,407,417,419,421,431,432,435,436,438,441,442,443,444,446,447,448,450,453,454,462,463,465,471,473,477,483,491,492,496,498,499,503,507,517,521,522,524,525,528,529,531,536,538,539,540,541,542,543,544,546,547,549,550,553,556,557,564,565,566,567,568,571,572,574,575,577,578,579,580,582,583,585,586,590,593,595,596,600,601,604,605,606,607,608,609,611,614,615,616,618,619,620,621,627,629,633,634,635,638,639,640,641,642,643,644,652,653,656,657,658,660,661,662,663,664,665,666,667,669,678,679,680,681,682,684,685,687,689,690,691,693,694,697,699,701,702,706,709,710,711,759,822 +0400_00325 10,11,15,19,20,34,284,285,286,287,294,300,309,333,339,341,345,346,350,352,353,354,366,369,375,381,391,393,394,407,413,421,440,441,444,452,453,508,529,536,537,541,567,580,587,603,614,618,638,644,646,647,657,660 +0400_00326 10,11,12,15,16,17,19,20,144,146,147,179,181,182,256,257,258,259,284,285,286,287,300,333,341,352,353,356,358,359,360,366,375,376,377,378,379,380,382,385,387,388,389,390,391,392,393,394,397,398,400,401,404,417,419,421,432,438,439,440,442,443,444,450,451,452,454,465,473,483,485,486,488,489,494,495,496,500,505,507,520,522,524,528,531,536,537,539,541,546,548,550,554,556,561,570,573,581,586,594,597,602,603,612,614,622,625,629,637,646,647,648,651,655,658,674,675 +0400_00327 10,11,19,20,34,179,180,256,284,285,294,309,333,334,345,354,356,357,371,372,375,384,385,409,415,417,431,435,442,447,458,459,460,466,471,482,491,517,521,525,532,533,553,557,565,571,579,583,585,596,600,604,609,619,635,641,661,665,669,678,679,680,689,709,710,711,716,779 +0400_00328 10,11,12,13,15,16,17,19,20,21,179,180,181,182,186,188,189,193,256,257,258,259,260,284,285,286,287,300,309,333,334,339,341,345,346,352,353,356,357,358,359,360,366,371,372,373,374,376,377,378,379,380,381,382,385,387,388,389,390,391,393,394,397,400,401,404,407,417,419,421,431,432,435,436,438,439,440,441,442,443,444,446,447,448,450,451,452,453,454,465,471,473,483,485,486,488,489,491,492,494,495,496,500,503,505,507,517,520,521,522,524,525,528,529,531,536,537,539,540,541,546,547,548,550,553,554,556,557,561,565,567,570,571,573,578,579,580,581,583,585,586,593,594,596,597,598,600,601,602,603,604,608,609,612,614,618,619,622,624,625,629,634,635,637,638,641,644,646,647,648,655,657,658,660,661,665,666,669,672,673,674,675,678,679,680,681,683,684,685,686,689,691,693,694,695,696,705,708,709,710,711,717,780 +0400_00329 10,11,12,15,16,19,20,144,146,147,179,180,256,257,258,284,285,286,287,300,309,333,334,341,342,345,346,352,353,356,357,358,359,366,371,372,373,374,375,377,378,382,383,385,386,387,388,391,393,394,397,400,401,404,407,417,419,421,431,432,435,436,438,440,442,443,444,446,447,448,450,452,454,465,471,473,483,491,492,496,499,503,507,517,521,522,524,525,528,529,531,539,540,541,542,543,546,547,549,550,553,556,557,565,571,574,575,577,578,579,583,585,586,591,593,596,600,601,604,607,608,609,614,618,619,620,629,634,635,638,641,642,644,646,647,652,656,657,658,661,665,666,668,669,678,679,680,681,683,684,689,690,692,697,698,699,700,703,709,710,711,713,722,736,759,785,799,822 +0400_00330 10,11,19,20,21,284,285,287,309,333,334,336,345,353,375,381,407,421,441,444,453,536,580,583,618,638,681,685,691,694,695,709,711 +0400_00331 10,11,12,13,19,20,21,22,179,180,186,187,256,284,285,287,309,333,334,338,340,342,345,347,353,356,357,367,371,372,381,382,383,385,406,407,417,421,431,435,441,442,444,447,453,463,471,491,499,517,521,525,536,538,542,543,545,549,553,554,557,565,568,571,572,574,575,579,580,583,585,591,595,596,600,604,607,609,615,618,619,620,632,635,638,640,641,642,652,656,661,663,664,665,667,668,669,672,673,678,679,680,681,682,685,687,689,690,691,693,694,699,700,701,702,705,706,709,710,711,715,736,762,778,783,799,804,825 +0400_00332 10,11,15,19,20,179,180,256,284,285,286,287,300,302,309,333,334,342,345,352,353,356,357,371,372,382,383,385,394,396,407,417,421,431,435,440,442,444,447,452,465,471,491,494,499,515,517,521,525,536,542,543,549,550,553,554,557,565,571,574,575,579,580,582,583,585,591,593,596,598,600,604,607,608,609,618,619,620,624,626,634,635,638,639,641,642,643,652,656,661,665,668,669,672,673,678,679,680,681,684,685,689,690,693,699,705,709,710,711,757,820 +0400_00333 10,11,12,15,19,20,21,179,180,181,182,186,256,257,258,284,285,286,287,300,309,333,334,341,342,345,352,353,356,357,358,359,371,372,377,378,381,382,383,385,386,387,388,391,393,394,397,400,401,404,407,417,419,421,431,432,433,435,438,441,442,443,444,447,450,453,454,462,465,471,473,483,491,494,495,496,498,499,503,507,517,521,524,525,528,531,536,537,539,540,542,543,544,546,547,549,550,553,554,556,557,565,567,571,574,575,577,578,579,580,581,583,585,586,588,591,593,596,598,600,601,603,604,607,608,609,614,618,619,620,624,625,629,634,635,638,641,642,644,652,656,657,658,660,661,665,666,668,669,672,673,674,678,679,680,681,684,685,687,688,689,690,693,697,699,700,705,709,710,711,736,759,764,799,822,827 +0400_00334 10,11,19,20,21,284,285,287,309,333,334,345,353,375,381,407,417,421,431,435,441,442,444,447,453,491,525,536,554,557,574,580,600,618,620,638,642,661,668,672,679 +0400_00335 10,11,15,19,20,284,285,286,287,300,309,333,334,336,345,346,352,353,366,375,381,391,393,394,407,421,440,441,444,452,453,529,536,537,541,567,580,593,603,614,644,646,647,657,660,709 +0400_00336 10,11,19,20,179,180,256,284,285,287,309,333,334,342,345,353,356,357,371,372,381,382,383,385,407,417,421,431,435,441,442,444,447,453,471,491,494,499,517,521,525,536,542,543,549,553,554,557,565,571,574,575,579,580,583,585,591,596,598,600,604,607,609,618,619,620,624,635,638,641,642,652,656,661,665,668,669,672,673,678,679,680,681,685,689,690,691,693,694,699,702,705,706,709,710,711,715,778 +0400_00337 10,11,12,13,15,16,19,179,180,181,182,186,256,257,258,284,285,286,287,333,334,338,341,342,345,346,347,352,353,356,357,358,359,366,367,371,372,373,374,375,377,385,388,391,392,397,404,406,417,419,431,432,435,436,438,442,443,446,447,448,450,454,462,465,471,473,483,491,492,496,503,507,517,521,522,524,525,531,539,540,541,546,547,549,550,553,556,557,565,567,571,574,575,577,578,579,583,585,586,593,595,596,600,601,604,605,608,609,614,615,616,619,620,629,634,635,638,641,642,656,657,658,660,661,665,666,667,669,678,679,680,681,684,689,690,697,698,699,709,710,711,713 +0400_00338 10,11,12,15,19,20,179,180,256,284,285,286,287,300,309,333,334,339,340,341,342,345,346,347,352,353,356,357,366,367,371,372,375,382,383,385,394,406,407,417,431,435,442,447,471,477,491,499,517,521,525,529,542,543,549,553,557,565,566,567,571,572,574,575,576,579,583,585,590,593,595,596,600,604,605,607,608,609,618,619,620,627,635,638,640,641,642,644,652,656,661,665,667,668,669,678,679,680,681,682,683,684,689,690,692,697,699,700,704,709,710,711,720,736,757,783,799,820 +0400_00339 10,11,12,15,19,20,179,180,181,182,186,256,257,258,284,285,286,287,300,309,333,334,341,342,345,352,353,356,357,358,359,371,372,377,378,381,382,383,385,386,387,388,391,393,394,397,400,401,404,407,417,419,421,431,432,433,435,438,441,442,443,444,447,450,453,454,462,465,471,473,483,491,494,495,496,503,507,517,521,524,525,528,531,536,537,539,540,546,547,549,550,553,554,556,557,565,567,571,574,575,577,578,579,580,581,583,585,586,593,596,598,600,601,603,604,608,609,614,618,619,620,624,625,629,634,635,638,641,642,644,656,657,658,660,661,665,666,668,669,672,673,674,678,679,680,681,684,685,687,688,689,690,693,697,699,700,705,709,710,711,759,822 +0400_00340 10,11,12,15,19,20,179,180,181,182,186,256,257,258,284,285,286,287,309,333,334,341,345,352,353,356,357,358,359,371,372,377,378,381,385,386,387,388,391,397,404,407,417,419,421,431,432,435,438,441,442,443,444,447,450,453,454,462,465,471,473,483,491,494,495,496,503,507,517,521,524,525,531,536,537,539,540,546,547,549,550,553,554,556,557,565,567,571,574,575,577,578,579,580,583,585,586,593,596,598,600,601,603,604,608,609,614,618,619,620,624,629,634,635,638,641,642,656,657,658,660,661,665,666,668,669,672,673,678,679,680,681,684,685,689,690,693,697,699,700,705,709,710,711,759,822 +0400_00341 10,11,12,13,15,19,20,144,146,147,179,180,181,182,186,256,284,285,286,287,309,333,334,336,339,340,341,342,345,346,347,352,353,356,357,366,367,371,372,375,381,385,391,392,406,407,417,421,431,435,441,442,444,447,453,471,491,517,521,525,536,541,553,557,565,571,572,579,580,582,583,585,593,596,598,600,604,609,614,615,618,619,635,638,639,640,641,642,643,656,657,661,665,669,678,679,680,681,684,685,689,690,693,697,698,699,705,709,710,711,713 +0400_00342 1,10,11,12,15,19,20,179,180,256,284,285,286,287,300,309,333,334,345,346,352,353,356,357,366,371,372,381,385,391,393,394,407,417,421,431,435,440,441,442,444,447,452,453,465,471,491,494,517,521,525,529,536,537,541,550,553,554,557,565,567,571,579,580,583,585,593,596,598,600,603,604,608,609,614,619,624,629,634,635,641,646,647,657,660,661,665,669,672,673,678,679,680,684,685,689,693,705,709,710,711 +0400_00343 10,11,12,13,15,16,19,20,21,144,146,147,179,180,256,284,285,286,287,300,309,333,334,339,341,345,346,352,353,356,357,366,371,372,381,385,391,392,393,394,407,417,421,431,435,440,441,442,444,447,452,453,471,491,517,521,525,529,536,537,541,553,557,565,567,570,571,579,580,583,585,593,596,600,603,604,609,612,614,618,619,635,638,641,644,646,647,657,660,661,665,669,678,679,680,681,684,685,689,690,692,693,696,697,699,700,703,705,709,710,711 +0400_00344 10,11,12,15,19,20,179,180,256,284,285,286,287,300,309,333,334,345,346,352,353,356,357,366,371,372,381,385,391,393,394,407,417,421,431,435,440,441,442,444,447,452,453,465,471,491,494,517,521,525,529,536,537,541,550,553,554,557,565,567,571,579,580,583,585,593,596,598,600,603,604,608,609,614,619,624,629,634,635,641,646,647,657,660,661,665,669,672,673,678,679,680,684,685,689,693,705,709,710,711 +0400_00345 10,11,12,15,16,17,19,20,144,146,147,179,181,182,256,257,258,259,284,285,286,287,333,341,352,353,356,358,359,360,366,374,375,376,377,378,379,380,382,385,387,388,389,390,391,392,397,398,404,417,419,421,432,438,439,440,442,443,444,448,450,451,452,454,465,473,483,485,486,488,492,494,495,496,500,505,507,520,522,524,531,536,537,539,541,546,548,550,554,556,561,570,573,581,586,594,597,602,603,612,614,622,625,629,637,646,647,648,651,655,658,674,675 +0400_00346 10,11,12,19,20,179,180,256,284,285,287,309,333,334,342,345,353,356,357,371,372,381,382,383,385,407,417,421,431,435,441,442,444,447,453,471,491,499,517,521,525,536,542,543,549,553,557,565,571,574,575,579,580,583,585,591,596,598,600,604,607,609,618,619,620,635,638,641,642,652,656,661,665,668,669,678,679,680,681,685,689,690,693,697,699,705,709,710,711,715,778 +0400_00347 10,11,15,19,20,179,181,182,256,257,284,285,286,287,333,334,345,346,352,353,356,357,359,366,367,371,372,373,374,375,377,381,385,388,391,397,404,406,417,419,421,431,435,436,441,442,443,444,446,447,448,450,453,454,465,471,473,483,491,492,494,496,503,507,517,521,522,524,525,531,536,539,540,541,546,547,549,550,553,554,556,557,565,571,574,575,577,578,579,580,581,583,585,586,593,595,596,598,600,601,604,605,608,609,614,619,620,624,625,629,634,635,638,639,641,642,656,657,658,661,665,666,667,669,672,673,674,678,679,681,684,685,692,696,703,709,710 +0400_00348 10,11,12,19,20,179,180,256,284,285,287,309,333,334,345,347,353,356,357,367,371,372,381,385,407,417,421,431,435,437,441,442,444,447,449,453,471,491,494,517,521,525,536,549,553,554,557,565,571,574,575,579,580,583,585,596,598,600,604,609,618,619,620,624,635,638,641,642,656,661,665,668,669,672,673,678,679,680,681,685,687,688,689,690,693,697,699,705,709,710,711,713,756,819 +0400_00349 10,11,12,19,20,21,179,180,185,186,187,193,256,258,284,285,287,309,333,334,340,342,345,347,353,356,357,367,371,372,382,383,385,406,407,417,431,435,442,447,471,477,491,499,517,521,525,542,543,545,549,553,557,565,566,568,571,572,574,575,576,579,583,585,590,591,595,596,600,604,605,607,609,615,618,619,620,621,627,632,633,635,638,640,641,642,652,654,656,661,663,664,665,667,668,669,678,679,680,681,682,689,690,691,697,698,699,700,701,702,709,710,711,715,736,741,757,762,778,799,804,820,825 +0400_00350 10,11,12,15,16,19,20,21,179,180,256,284,285,286,287,300,309,333,334,339,341,345,346,352,353,356,357,366,371,372,381,385,391,393,394,407,417,421,431,435,440,441,442,444,447,452,453,471,491,517,521,525,529,536,537,541,553,557,565,567,571,579,580,583,585,593,596,598,600,603,604,608,609,614,618,619,635,638,641,644,646,647,657,660,661,665,669,678,679,680,681,684,685,686,689,692,693,694,695,696,697,705,709,710,711 +0400_00351 10,11,12,19,20,21,179,180,256,284,285,287,309,333,334,342,345,353,356,357,371,372,381,382,383,385,407,417,421,431,435,441,442,444,447,453,471,491,499,517,521,525,542,543,545,549,553,554,557,565,568,571,574,575,579,583,585,591,596,600,604,607,609,618,619,620,632,635,638,641,642,652,656,661,664,665,668,669,672,673,678,679,680,681,689,690,700,709,710,711,715,736,762,778,799,825 +0400_00352 10,11,12,19,20,21,179,180,256,284,285,287,309,333,334,342,345,353,356,357,371,372,381,382,383,385,407,417,421,431,435,441,442,444,447,453,471,491,499,517,521,525,542,543,545,549,553,554,557,565,568,571,574,575,579,583,585,591,596,600,604,607,609,618,619,620,632,635,638,641,642,652,656,661,664,665,668,669,672,673,678,679,680,681,689,690,700,709,710,711,715,736,762,778,799,825 +0400_00353 10,11,19,20,21,284,285,287,309,333,342,345,353,375,381,407,421,433,441,444,453,536,580,583,589,618,638,680,681,685,687,688,689,690,693,699,705 +0400_00354 10,11,12,19,20,21,179,180,256,284,285,287,309,333,334,345,353,356,357,371,372,381,385,407,417,421,431,435,441,442,444,447,453,471,491,494,517,521,525,536,549,553,554,557,565,571,574,575,579,580,583,585,596,598,600,604,609,618,619,620,624,635,638,641,642,656,661,665,668,669,672,673,678,679,680,681,682,685,687,688,689,690,693,697,699,705,709,710,711,713,756,819 +0400_00355 10,11,19,20,144,147,284,285,287,333,340,342,345,347,353,367,375,381,406,421,441,444,453,536,580,583,615,638,680,681,685,687,690,693 +0400_00356 10,11,12,19,20,21,179,180,256,284,285,287,309,333,334,342,345,353,356,357,367,371,372,375,381,382,383,385,406,407,417,421,431,435,441,442,444,447,453,471,477,491,494,499,517,521,525,536,542,543,545,549,553,554,557,565,566,568,571,574,575,579,580,583,585,590,591,595,596,598,600,604,605,607,609,618,619,620,624,627,631,632,635,638,641,642,652,656,661,663,664,665,667,668,669,672,673,678,679,680,681,682,685,687,689,690,691,693,694,699,700,702,705,706,709,710,711,715,736,762,778,799,825 +0400_00357 10,11,12,15,16,144,146,147,179,180,256,257,258,284,285,286,300,333,334,341,345,352,356,357,358,359,366,371,372,374,375,376,377,378,380,385,387,388,390,391,393,394,397,400,401,404,417,419,431,432,435,438,442,443,447,448,450,451,454,465,471,473,483,485,486,488,489,491,492,496,500,503,505,507,520,521,522,524,525,528,529,531,539,540,541,546,547,548,550,553,556,557,561,565,570,571,573,577,579,583,585,586,593,596,597,600,601,604,608,609,612,614,619,629,634,635,637,641,644,655,658,661,665,666,669,675,678,679,680,684,689,697,709,710,711,713,717,738,756,771,780,801,819,834 +0400_00358 10,11,12,15,19,20,21,284,285,286,287,300,309,333,345,346,352,353,366,381,391,393,394,407,421,440,441,444,452,453,529,536,537,541,567,580,583,593,603,614,618,638,644,646,647,657,660,680,681,684,685,689,690,693,697,699,705 +0400_00359 10,11,19,20,21,284,285,287,309,333,334,336,338,342,345,353,375,381,407,421,441,444,453,463,536,538,568,580,582,583,618,638,640,643,664,681,682,685,687,688,709,710,711,713 +0400_00360 10,11,19,20,144,147,256,257,284,285,287,309,333,334,345,347,353,356,357,367,371,372,381,382,385,406,407,410,417,421,431,435,437,441,442,444,447,449,453,471,477,491,494,499,517,521,525,536,542,543,549,553,554,557,565,566,571,574,575,576,580,582,589,590,595,598,600,605,607,615,618,620,621,624,626,627,633,638,640,642,643,652,656,667,668,672,673,682,687,688,709 +0400_00361 10,11,12,13,15,16,19,20,179,180,181,182,186,256,257,258,284,285,286,287,309,333,334,336,345,346,347,352,353,356,357,359,366,367,371,372,373,374,375,377,385,388,391,392,397,404,407,417,419,421,431,435,436,440,442,443,444,446,447,448,450,452,454,465,471,473,483,491,492,496,503,507,517,521,522,524,525,531,536,539,540,541,546,547,550,553,556,557,565,571,572,578,579,580,582,583,585,586,593,596,598,600,601,604,608,609,614,618,619,629,634,635,638,639,641,642,643,646,647,656,657,658,661,665,666,669,678,679,680,681,684,685,689,690,693,697,698,699,705,709,710,711,713 +0400_00362 10,11,12,15,16,19,20,21,34,284,285,286,287,294,300,309,333,339,341,345,346,350,352,353,354,366,369,381,391,393,394,407,414,421,440,441,444,452,453,529,536,537,541,567,570,580,583,593,603,612,614,618,638,644,646,647,657,660,681,684,685,686,692,694,695,696,703 +0400_00363 10,11,12,15,19,179,180,256,284,285,286,287,300,333,334,345,352,353,356,357,371,372,385,394,417,421,431,435,440,442,444,447,452,471,491,517,521,525,536,553,557,565,571,579,580,583,585,593,596,598,600,604,608,609,619,635,641,644,661,665,669,678,679,680,684,685,689,693,697,705,709,710,711 +0400_00364 10,11,15,19,20,144,146,147,284,285,286,287,300,333,334,335,345,352,353,375,391,393,394,421,440,444,452,536,580,583,593,614,644,646,651,657,684,685,686,688,709,711,712 +0400_00365 10,11,19,20,179,180,256,284,285,287,309,333,334,342,345,347,353,356,357,367,371,372,382,383,385,407,417,421,431,435,437,442,444,447,449,471,491,494,499,517,521,525,536,542,543,549,553,554,557,565,571,574,575,579,580,583,585,591,596,598,600,604,607,609,618,619,620,624,635,638,641,642,652,656,661,665,668,669,672,673,678,679,680,681,685,689,690,693,694,705,706,709,710,711,715,778 +0400_00366 10,11,12,15,16,19,20,34,144,146,147,151,154,284,285,286,287,294,300,309,333,339,341,345,346,350,352,353,354,366,369,376,381,391,393,394,407,413,421,441,444,452,453,508,529,536,541,561,570,580,583,587,593,612,614,618,637,638,644,646,647,655,659,680,681,684,685,689,690,693,697,699,705 +0400_00367 10,11,12,19,20,21,179,180,256,284,285,287,309,333,334,342,345,353,356,357,367,371,372,375,381,382,383,385,406,407,417,421,431,435,441,442,444,447,453,471,477,491,499,517,521,525,536,542,543,545,549,553,557,565,566,568,571,574,575,579,580,583,585,590,591,595,596,598,600,604,605,607,609,618,619,620,627,631,632,635,638,641,642,652,656,661,663,664,665,667,668,669,678,679,680,681,685,689,690,691,693,694,697,699,700,701,702,705,706,709,710,711,715,736,762,778,799,825 +0400_00368 10,11,15,16,17,34,144,146,147,179,181,182,256,257,258,259,284,285,286,294,300,333,341,352,354,356,358,359,360,366,369,374,375,376,377,378,379,380,384,385,387,388,389,390,391,393,394,397,400,401,404,413,417,419,432,438,439,442,443,448,450,451,454,465,473,474,476,483,485,486,488,489,490,492,496,500,501,505,507,508,520,522,524,528,529,531,532,534,539,541,546,548,550,556,561,570,573,586,587,594,597,602,612,614,622,629,630,637,655,658,675 +0400_00369 10,11,12,19,20,21,179,180,256,284,285,287,309,333,334,342,345,353,356,357,367,371,372,375,381,382,383,385,406,407,417,421,431,435,441,442,444,447,453,471,477,491,494,499,521,525,536,542,543,545,549,553,554,557,565,566,568,571,574,575,576,579,580,583,585,590,591,595,596,598,600,604,605,607,609,618,619,620,624,627,631,632,635,638,640,641,642,652,654,656,661,663,664,665,667,668,669,672,673,678,679,680,681,682,685,687,689,690,691,693,694,699,700,701,702,705,706,709,710,711,715,736,741,762,778,799,804,825 +0400_00370 10,11,12,13,15,16,19,20,21,34,130,132,133,144,146,147,179,180,256,284,285,286,287,294,300,309,333,334,339,341,345,346,350,352,353,354,356,357,366,369,371,372,375,381,385,391,392,393,394,407,413,417,421,431,435,440,441,442,444,447,452,453,465,471,490,491,508,517,521,525,529,536,537,541,550,553,557,565,567,570,571,579,580,581,583,585,587,593,596,598,600,603,604,608,609,612,614,618,619,634,635,638,641,644,646,647,657,659,660,661,665,669,678,679,680,684,685,689,693,697,705,709,710,711 +0400_00371 10,11,19,20,21,284,285,287,309,333,334,336,345,353,375,381,407,421,441,444,453,536,580,583,618,638,680,681,685,690,693,709,710,711 +0400_00372 10,11,19,20,21,284,285,287,309,333,345,353,381,407,421,441,444,453,536,580,583,618,638,680,681,685,689,690,693,699,705 +0400_00373 10,11,19,20,179,180,256,284,285,287,309,333,334,342,345,353,356,357,371,372,381,382,383,385,407,417,421,431,435,441,442,444,447,453,471,491,494,499,517,521,525,536,542,543,549,553,554,557,565,571,574,575,579,580,583,585,591,596,598,600,604,607,609,618,619,620,624,635,638,641,642,652,656,661,665,668,669,672,673,678,679,680,681,682,685,687,689,690,693,699,700,705,709,710,711,736,799 +0400_00374 10,11,12,15,19,20,179,180,256,284,285,286,287,300,309,333,334,345,346,352,353,356,357,366,371,372,381,385,391,393,394,407,417,421,431,435,440,441,442,444,447,452,453,471,491,517,521,525,529,536,537,541,553,557,565,567,571,579,580,583,585,593,596,598,600,603,604,608,609,614,619,635,641,644,646,647,657,660,661,665,669,678,679,680,684,685,689,693,697,705,709,710,711 +0400_00375 10,11,12,15,179,180,186,187,193,194,284,285,286,300,333,334,336,337,341,345,352,394,583,593,644,680,684,689,697,698,709,710,711,798,801 +0400_00376 10,11,19,20,179,180,256,284,285,287,309,333,334,342,345,353,356,357,371,372,375,382,383,385,407,417,431,435,442,447,471,491,499,517,521,525,542,543,545,549,553,557,565,568,571,574,575,579,583,585,591,596,600,604,607,609,618,619,620,632,635,638,641,642,652,656,661,664,665,668,669,678,679,680,681,689,690,700,709,710,711,715,736,762,778,799,825 +0400_00377 10,11,12,13,15,16,17,19,20,21,179,180,184,185,186,191,192,193,256,284,285,286,287,300,309,333,334,340,341,342,345,346,347,352,353,356,357,358,359,360,366,367,371,372,375,376,377,378,380,382,385,387,388,390,391,392,393,394,397,398,400,401,404,407,417,419,421,431,432,435,438,439,440,442,443,444,447,450,451,452,454,465,471,473,483,485,486,488,489,491,495,496,500,503,505,507,520,521,522,524,525,528,531,536,537,539,540,541,546,547,548,550,553,556,557,561,565,567,568,570,571,572,573,577,578,579,581,583,585,586,593,594,596,597,600,601,603,604,608,609,612,614,618,619,629,634,635,637,638,639,640,641,646,648,651,655,657,658,660,661,664,665,666,669,675,678,679,680,681,682,683,684,689,692,697,703,709,710,711,713,717,738,756,771,780,801,819,834 +0400_00378 10,11,12,15,16,19,144,146,147,179,180,256,257,258,284,285,286,287,300,333,334,341,345,346,352,353,356,357,358,359,366,371,372,373,374,377,378,385,386,387,388,391,393,394,397,400,401,404,417,419,421,431,432,435,436,438,440,442,443,444,446,447,448,450,452,454,465,471,473,483,491,492,496,503,507,517,521,522,524,525,528,529,531,536,539,540,541,546,547,550,553,556,557,565,571,577,578,579,580,583,585,586,593,596,598,600,601,604,608,609,614,619,629,634,635,641,644,657,658,661,665,666,669,678,679,680,684,685,686,689,693,696,697,698,705,708,709,710,711,713,759,822 +0400_00379 10,11,15,19,20,179,180,256,284,285,286,287,300,309,333,334,342,345,352,353,356,357,371,372,382,383,385,394,407,417,421,431,435,440,442,444,447,452,465,471,491,494,499,517,521,525,536,542,543,549,550,553,554,557,565,571,574,575,579,580,582,583,585,591,593,596,598,600,604,607,608,609,618,619,620,624,626,634,635,638,639,641,642,643,652,656,661,665,668,669,672,673,678,679,680,681,684,685,689,690,693,699,705,709,710,711,757,820 +0400_00380 10,11,12,15,16,19,20,21,179,180,256,284,285,286,287,300,309,333,334,339,341,345,346,352,353,356,357,366,367,371,372,375,381,385,391,393,394,406,407,417,421,431,435,440,441,442,444,447,452,453,471,491,517,521,525,529,536,537,541,553,557,565,567,570,571,579,580,581,583,585,593,596,600,603,604,608,609,612,614,616,618,619,635,638,639,641,644,646,647,657,660,661,665,669,678,679,680,681,683,684,685,686,687,688,689,690,693,697,699,705,709,710,711 +0400_00381 10,11,19,20,284,285,287,309,333,334,338,342,345,353,375,381,407,421,441,444,453,463,536,538,568,580,583,618,638,664,709,711 +0400_00382 10,11,12,15,19,20,179,180,256,284,285,286,287,300,309,333,334,345,346,352,353,356,357,366,371,372,375,381,385,391,393,394,407,417,421,431,435,440,441,442,444,447,452,453,465,471,491,494,517,521,525,529,536,537,541,550,553,554,557,565,567,571,579,580,583,585,593,596,598,600,603,604,608,609,614,619,624,629,634,635,641,646,647,657,660,661,665,669,672,673,678,679,680,684,685,689,693,697,705,709,710,711,713,756,819 +0400_00383 10,11,12,13,19,20,21,179,180,182,186,187,193,256,257,258,260,284,285,287,309,333,334,342,345,353,356,357,367,371,372,375,382,383,385,386,406,407,410,417,421,431,433,435,442,444,447,463,471,477,491,494,499,517,521,525,536,538,542,543,545,549,553,554,557,565,566,568,571,574,575,576,579,580,582,583,585,589,590,591,595,596,598,600,604,605,607,609,615,618,619,620,621,624,626,627,631,632,633,635,638,640,641,642,643,652,654,656,661,663,664,665,667,668,669,672,673,678,679,680,681,682,685,687,689,690,691,693,694,697,698,699,700,701,702,705,706,709,710,711,715,736,741,757,762,778,799,804,820,825 +0400_00384 10,11,19,20,179,182,256,257,284,285,287,309,333,342,345,347,353,356,367,371,372,375,382,383,385,406,407,410,417,421,433,435,437,442,444,447,449,463,471,477,491,494,499,517,521,525,536,538,542,543,545,549,553,554,557,565,566,568,571,574,575,579,580,582,583,585,589,590,591,595,596,598,604,605,607,609,615,618,619,620,621,624,626,627,631,632,633,635,638,641,642,643,652,656,661,663,664,665,667,668,669,672,673,678,679,680,681,682,685,687,689,690,693,699,705 +0400_00385 10,11,12,19,20,21,179,180,256,284,285,287,309,333,334,340,342,345,347,353,356,357,367,371,372,381,382,383,385,407,417,421,431,435,441,442,444,447,453,463,471,491,499,517,521,525,536,538,542,543,549,553,557,565,568,571,572,574,575,579,580,583,585,591,596,598,600,604,607,609,618,619,620,635,638,641,642,652,656,661,664,665,668,669,678,679,680,681,685,689,690,691,693,697,699,702,705,709,710,711,715,778 +0400_00386 10,11,12,19,20,21,179,180,256,284,285,287,309,333,334,342,345,353,356,357,367,371,372,375,381,382,383,385,406,407,417,421,431,435,441,442,444,447,453,471,477,491,494,499,517,521,525,536,542,543,549,553,554,557,565,566,571,574,575,576,579,580,582,583,585,590,595,596,598,600,604,605,607,609,618,619,620,624,626,627,635,638,640,641,642,643,652,654,656,661,665,667,668,669,672,678,679,680,681,685,689,690,691,693,699,701,702,705,709,710,711,741,757,804,820 +0400_00387 10,11,15,19,20,179,180,256,284,285,286,287,300,309,333,334,341,345,352,353,356,357,371,372,377,378,381,385,394,407,417,421,431,435,438,441,442,444,447,450,453,465,471,491,494,503,517,521,525,536,546,547,549,550,553,554,557,565,571,574,575,579,580,581,583,585,593,596,598,600,601,604,608,609,618,619,620,624,625,634,635,638,639,641,642,644,656,661,665,666,668,669,672,673,674,678,679,680,681,684,685,689,690,693,699,705,709,710,711,759,822 +0400_00388 10,11,12,15,19,179,180,256,284,285,286,287,300,333,334,345,346,352,356,357,366,367,371,372,385,391,393,394,417,421,431,435,442,447,449,452,465,471,491,517,521,525,529,541,550,553,557,565,571,579,583,585,593,596,600,604,608,609,614,619,629,634,635,641,646,647,661,665,669,678,679,680,684,689,709,710,711 +0400_00389 10,11,12,19,20,179,180,256,284,285,287,309,333,334,340,342,345,347,353,356,357,367,371,372,381,385,407,417,421,431,435,441,442,444,447,453,463,471,491,517,521,525,536,538,553,557,565,568,571,572,579,580,583,585,596,600,604,609,618,619,635,638,641,642,656,661,664,665,669,678,679,680,681,685,689,690,693,697,699,705,709,710,711 +0400_00390 10,11,12,19,20,179,180,256,284,285,287,309,333,334,342,345,353,356,357,371,372,381,382,383,385,407,417,421,431,435,441,442,444,447,453,471,491,499,517,521,525,542,543,549,553,554,557,565,571,574,575,579,583,585,591,596,600,604,607,609,618,619,620,635,638,641,642,652,656,661,665,668,669,672,673,678,679,680,681,689,690,709,710,711,715,778 +0400_00391 10,11,12,15,19,144,149,150,179,180,256,284,285,286,287,300,333,334,341,345,352,353,356,357,371,372,377,378,385,391,393,394,417,421,431,435,438,440,442,444,447,450,452,465,471,491,496,503,517,521,525,536,546,547,550,553,557,565,571,579,580,583,585,586,593,596,598,600,601,604,608,609,614,619,629,634,635,641,644,646,657,658,661,665,666,669,678,679,680,684,685,686,689,693,697,705,709,710,711,759,822 +0400_00392 10,11,12,15,16,19,20,144,146,147,179,180,256,257,258,284,285,286,287,300,333,334,339,341,345,346,347,352,353,356,357,358,359,366,367,371,372,373,374,375,377,378,381,385,386,387,388,391,393,394,397,400,401,404,406,417,419,421,431,432,435,436,438,441,442,443,444,446,447,448,450,453,454,465,471,473,483,491,492,496,503,507,517,521,522,524,525,528,529,531,536,537,539,540,541,546,547,550,553,556,557,565,567,571,577,578,579,580,583,585,586,593,596,600,601,604,608,609,614,615,616,619,629,634,635,638,641,644,657,658,661,665,666,669,678,679,680,681,684,685,689,690,692,693,696,697,698,699,700,703,705,709,710,711,713,759,822 +0400_00393 10,11,12,19,20,179,180,256,284,285,287,309,333,334,336,342,345,353,356,357,371,372,375,381,382,383,385,407,417,421,431,435,441,442,444,447,453,471,491,499,517,521,525,536,542,543,549,553,557,565,571,574,575,579,580,583,585,591,596,598,600,604,607,609,618,619,620,635,638,641,642,652,656,661,665,668,669,678,679,680,681,685,689,690,693,697,698,699,700,705,709,710,711,713,715,778 +0400_00394 10,11,12,15,19,144,146,147,179,180,256,257,258,284,285,286,287,300,309,333,334,341,342,345,346,352,353,356,357,358,359,366,371,372,373,374,377,378,382,383,385,386,387,388,391,393,394,397,400,401,404,407,417,419,431,432,435,436,438,442,443,446,447,448,450,454,462,465,471,473,483,491,492,496,498,499,503,507,517,521,522,524,525,528,529,531,539,540,541,542,543,544,546,547,549,550,553,556,557,565,567,571,574,575,577,578,579,583,585,586,588,591,593,596,600,601,604,607,608,609,614,618,619,620,629,634,635,638,639,641,642,644,652,653,656,657,658,660,661,665,666,668,669,678,679,680,681,684,689,690,697,699,709,710,711,759,822 +0400_00395 10,11,12,19,20,21,179,180,256,284,285,287,309,333,334,342,345,353,356,357,367,371,372,375,381,382,383,385,406,407,417,421,431,435,441,442,444,447,453,471,477,491,499,517,521,525,542,543,545,549,553,554,557,565,566,568,571,574,575,579,583,585,590,591,595,596,600,604,605,607,609,618,619,620,627,631,632,635,638,641,642,652,656,661,663,664,665,667,668,669,672,673,678,679,680,681,689,690,700,709,710,711,715,736,762,778,799,825 +0400_00396 10,11,12,15,16,19,20,144,146,147,284,285,286,287,300,309,333,339,341,345,346,352,353,366,375,376,381,391,393,394,407,421,441,444,452,453,529,536,541,561,570,580,583,593,612,614,618,637,638,644,646,647,655,680,681,684,685,689,690,693,697,699,705 +0400_00397 10,11,12,15,19,20,284,285,286,287,300,309,333,334,336,339,341,345,346,352,353,366,375,381,391,393,394,407,421,440,441,444,452,453,529,536,537,541,567,580,583,593,603,614,618,638,644,646,647,657,660,681,685,709,710 +0400_00398 10,11,12,15,19,20,144,146,147,179,180,256,257,258,284,285,286,287,300,309,333,334,340,341,342,345,346,347,352,353,356,357,358,359,366,367,371,372,373,374,377,378,381,385,386,387,388,391,393,394,397,400,401,404,407,417,419,421,431,432,435,436,438,441,442,443,444,446,447,448,450,453,454,463,465,471,473,483,491,492,496,503,507,517,521,522,524,525,528,529,531,536,538,539,540,541,546,547,550,553,556,557,565,568,571,572,577,578,579,580,583,585,586,593,596,600,601,604,608,609,614,618,619,629,634,635,638,641,642,644,656,657,658,661,664,665,666,669,678,679,680,681,683,684,685,689,690,692,693,696,697,698,699,700,703,704,705,709,710,711,713,759,822 +0400_00399 10,11,19,20,284,285,287,309,333,334,336,340,342,345,347,353,367,375,381,407,421,441,444,453,463,536,538,568,572,580,583,618,638,664,681,685,709,710 +0400_00400 10,11,12,15,16,17,144,146,147,179,181,182,256,257,258,259,284,285,286,300,333,334,341,345,346,352,356,358,359,360,366,374,375,376,377,378,379,380,385,387,388,389,390,391,393,394,397,400,401,404,417,419,431,432,435,438,439,442,443,447,448,450,451,454,465,473,483,485,486,488,489,492,496,500,505,507,520,522,524,525,528,529,531,539,541,546,548,550,556,561,570,573,586,594,597,600,602,612,614,622,629,637,644,655,657,658,675 +0400_00401 10,11,12,15,16,19,20,144,146,147,179,180,256,257,258,284,285,286,287,300,309,333,334,339,341,345,346,352,353,356,357,358,359,366,371,372,373,374,375,377,378,381,385,386,387,388,391,393,394,397,400,401,404,407,417,419,421,431,432,435,436,438,440,441,442,443,444,446,447,448,450,452,453,454,465,471,473,483,491,492,496,503,507,517,521,522,524,525,528,529,531,536,537,539,540,541,546,547,550,553,556,557,565,567,571,577,578,579,580,583,585,586,593,596,600,601,603,604,608,609,614,618,619,629,634,635,638,641,644,646,647,657,658,660,661,665,666,669,678,679,680,681,684,685,689,690,692,693,696,697,698,699,700,703,705,709,710,711,713,759,822 +0400_00402 10,11,12,15,16,19,20,144,146,147,179,180,256,257,258,284,285,286,287,300,309,333,334,339,341,345,346,352,353,356,357,358,359,366,371,372,373,374,375,377,378,381,385,386,387,388,391,393,394,397,400,401,404,407,417,419,421,431,432,435,436,438,440,441,442,443,444,446,447,448,450,452,453,454,465,471,473,483,491,492,496,503,507,517,521,522,524,525,528,529,531,536,537,539,540,541,546,547,550,553,556,557,565,567,571,577,578,579,580,583,585,586,593,596,600,601,603,604,608,609,614,618,619,629,634,635,638,641,644,646,647,657,658,660,661,665,666,669,678,679,680,681,684,685,689,690,692,693,696,697,698,699,700,703,705,709,710,711,713,759,822 +0400_00403 10,11,12,15,19,20,179,180,256,284,285,286,287,300,309,333,334,339,341,345,346,352,353,356,357,366,371,372,375,381,385,391,393,394,407,417,421,431,435,440,441,442,444,447,452,453,471,491,517,521,525,529,536,537,541,553,557,565,567,571,579,580,583,585,593,596,600,603,604,608,609,614,618,619,635,638,641,644,646,647,657,660,661,665,669,678,679,680,681,684,685,689,690,693,697,699,705,709,710,711 +0400_00404 10,11,12,15,16,19,20,144,146,147,179,180,256,257,258,284,285,286,287,300,309,333,334,339,341,345,346,352,353,356,357,358,359,366,371,372,373,374,375,377,378,381,385,386,387,388,391,393,394,397,400,401,404,407,417,419,421,431,432,435,436,438,440,441,442,443,444,446,447,448,450,452,453,454,465,471,473,483,491,492,496,503,507,517,521,522,524,525,528,529,531,536,537,539,540,541,546,547,550,553,556,557,565,567,571,577,578,579,580,583,585,586,593,596,598,600,601,603,604,608,609,614,618,619,629,634,635,641,644,646,647,657,658,660,661,665,666,669,678,679,680,684,685,686,689,693,696,697,698,705,708,709,710,711,713,759,822 +0400_00405 10,11,12,15,16,19,20,144,146,147,179,180,256,257,258,284,285,286,287,300,333,334,341,342,345,346,352,353,356,357,358,359,366,367,371,372,373,374,375,377,378,382,383,385,386,387,388,391,393,394,397,400,401,404,406,417,419,421,431,432,435,436,438,440,442,443,444,446,447,448,450,452,454,465,471,473,477,483,491,492,496,499,503,507,517,521,522,524,525,528,529,531,539,540,541,542,543,546,547,549,550,553,556,557,565,566,571,574,575,577,578,579,583,585,586,590,593,595,596,600,601,604,605,607,608,609,614,619,620,627,629,634,635,638,641,642,644,646,647,652,656,657,658,661,665,666,667,669,678,679,680,681,683,684,689,690,692,697,698,699,700,703,709,710,711,713,722,736,759,785,799,822 +0400_00406 10,11,12,15,19,20,284,285,286,287,300,309,333,345,346,352,353,366,375,381,391,393,394,407,421,440,441,444,452,453,529,536,537,541,567,580,583,593,603,614,644,646,647,657,660,680,684,685,693 +0400_00407 10,11,12,15,19,20,144,146,147,179,180,256,257,258,284,285,286,287,300,309,333,334,341,345,346,352,353,356,357,358,359,366,371,372,373,374,377,378,381,385,386,387,388,391,393,394,397,400,401,404,407,417,419,421,431,432,435,436,438,441,442,443,444,446,447,448,450,453,454,465,471,473,483,491,492,494,496,503,507,517,521,522,524,525,528,529,531,536,539,540,541,546,547,549,550,553,554,556,557,565,571,574,575,577,578,579,580,581,583,585,586,593,596,598,600,601,604,608,609,614,618,619,620,624,625,629,634,635,638,639,641,642,644,656,657,658,661,665,666,668,669,672,673,674,678,679,680,681,683,684,685,686,689,690,693,697,698,699,705,709,710,711,713,759,822 +0400_00408 10,11,12,15,19,20,144,146,147,179,180,256,257,258,284,285,286,287,300,309,333,334,341,342,345,346,352,353,356,357,358,359,366,367,371,372,373,374,375,377,378,381,382,383,385,386,387,388,391,393,394,397,400,401,404,406,407,417,419,421,431,432,435,436,438,441,442,443,444,446,447,448,450,453,454,465,471,473,477,483,491,492,496,499,503,507,517,521,522,524,525,528,529,531,536,539,540,541,542,543,546,547,549,550,553,556,557,565,566,571,574,575,577,578,579,580,583,585,586,590,593,595,596,598,600,601,604,605,607,608,609,614,618,619,620,627,629,634,635,638,641,642,644,652,656,657,658,661,665,666,667,669,678,679,680,681,683,684,685,686,689,690,692,693,696,697,698,699,700,703,704,705,708,709,710,711,713,722,736,759,785,799,822 +0400_00409 10,11,12,19,20,179,180,256,284,285,287,309,333,334,342,345,353,356,357,371,372,375,382,383,385,407,417,421,431,433,435,442,444,447,471,491,494,499,517,521,525,536,542,543,549,553,554,557,565,571,574,575,576,579,580,582,583,585,591,596,598,600,604,607,609,618,619,620,624,626,635,638,640,641,642,643,652,654,656,661,665,668,669,672,673,678,679,680,681,685,689,690,691,693,694,697,699,702,705,706,709,710,711,715,741,757,778,804,820 +0400_00410 10,11,12,19,20,179,180,256,284,285,287,309,333,342,345,353,356,367,371,372,375,382,383,385,406,407,417,435,442,447,471,477,491,499,521,525,542,543,549,553,557,565,566,571,574,575,576,579,583,585,590,591,595,596,600,604,605,607,609,618,619,620,627,635,638,640,641,642,652,654,656,661,665,667,668,669,678,679,680,681,690,691,701,702,741,804 +0400_00411 10,11,12,19,20,179,180,186,187,256,258,284,285,287,309,333,334,342,345,353,356,357,371,372,382,383,385,407,417,431,435,442,447,471,491,499,517,521,525,542,543,549,553,557,565,571,574,575,576,579,583,585,591,596,600,604,607,609,618,619,620,635,638,640,641,642,652,654,656,661,665,668,669,678,679,680,681,689,690,691,700,702,709,710,711,715,736,741,778,799,804 +0400_00412 10,11,15,19,20,179,180,256,284,285,286,287,302,309,333,341,342,345,352,353,356,371,372,377,378,382,383,385,396,402,407,417,424,435,438,442,447,450,455,456,465,471,491,499,503,515,517,521,525,542,543,546,547,549,550,553,557,559,565,571,574,575,579,583,585,591,593,596,600,601,604,607,608,609,618,619,620,634,635,638,641,642,652,656,661,665,666,668,669,678,679,680,681,683,684,690,722,785 +0400_00413 10,11,12,15,19,20,179,180,256,284,285,286,287,300,309,333,334,345,346,352,353,356,357,366,371,372,381,385,391,393,394,407,417,421,431,435,440,441,442,444,447,452,453,465,471,491,517,521,525,529,537,541,553,554,557,565,567,571,579,583,585,596,600,603,604,609,619,635,641,644,646,647,657,660,661,665,669,672,673,678,679,680,689,709,710,711 +0400_00414 10,11,12,19,20,179,180,182,186,256,257,258,284,285,287,333,334,342,345,353,356,357,371,372,381,382,383,385,386,406,410,417,421,431,433,435,441,442,444,447,453,471,477,491,494,499,517,521,525,536,542,543,549,553,554,557,565,566,571,574,575,579,580,583,585,590,595,596,598,600,604,605,607,609,615,619,620,621,623,624,627,633,635,638,641,642,652,656,661,665,667,669,672,673,678,679,680,681,685,689,690,693,694,695,697,699,705,706,707,709,710,711,757,820 +0400_00415 10,11,12,15,19,20,144,146,147,179,180,256,257,258,284,285,286,287,300,309,333,334,341,345,346,352,353,356,357,358,359,366,371,372,373,374,377,378,381,385,386,387,388,391,393,394,397,400,401,404,407,417,419,421,431,432,435,436,438,441,442,443,444,446,447,448,450,453,454,465,471,473,483,491,492,496,503,507,517,521,522,524,525,528,529,531,536,539,540,541,546,547,550,553,556,557,565,571,577,578,579,580,583,585,586,593,596,598,600,601,604,608,609,614,618,619,629,634,635,638,641,642,644,656,657,658,661,665,666,669,678,679,680,681,683,684,685,686,689,690,692,693,696,697,698,699,703,704,705,708,709,710,711,713,759,822 +0400_00416 10,11,12,15,19,144,146,147,179,180,256,257,258,284,285,286,287,300,309,333,334,341,345,346,347,352,353,356,357,358,359,366,367,371,372,373,374,377,378,385,386,387,388,391,393,394,397,400,401,404,407,417,419,431,432,435,436,438,442,443,446,447,448,450,454,465,471,473,483,491,492,496,503,507,517,521,522,524,525,528,529,531,539,540,541,546,547,550,553,556,557,565,571,572,577,578,579,583,585,586,593,596,600,601,604,608,609,614,618,619,629,634,635,638,641,642,644,656,657,658,661,665,666,669,678,679,680,681,683,684,689,690,692,697,698,699,703,704,709,710,711,713,759,822 +0400_00417 1,10,11,12,15,19,20,144,146,147,179,180,256,257,258,284,285,286,287,300,309,333,334,341,345,346,352,353,356,357,358,359,366,371,372,373,374,377,378,381,385,386,387,388,391,393,394,397,400,401,404,407,417,419,421,431,432,435,436,438,441,442,443,444,446,447,448,450,453,454,465,471,473,483,491,492,496,503,507,517,521,522,524,525,528,529,531,536,539,540,541,546,547,550,553,556,557,565,571,577,578,579,580,583,585,586,593,596,598,600,601,604,608,609,614,618,619,629,634,635,638,641,642,644,656,657,658,661,665,666,669,678,679,680,681,683,684,685,686,689,690,692,693,696,697,698,699,703,704,705,708,709,710,711,713,759,822 +0400_00418 10,11,12,19,20,21,22,179,180,182,186,187,193,256,257,258,260,284,285,287,309,333,334,342,345,353,356,357,371,372,382,383,385,386,406,407,410,417,421,431,433,435,442,444,447,463,471,477,491,494,499,521,525,536,538,542,543,545,549,553,554,557,565,566,568,571,574,575,576,579,580,582,583,585,589,590,591,595,596,598,600,604,605,607,609,615,618,619,620,621,624,626,627,631,632,633,635,638,640,641,642,643,652,654,656,661,663,664,665,667,668,669,672,673,678,679,680,681,682,685,687,689,690,691,693,694,697,698,699,700,701,702,705,706,709,710,711,715,736,741,757,762,778,799,804,820,825 +0400_00419 10,11,12,19,20,21,179,180,256,284,285,287,309,333,334,342,345,347,353,356,357,367,371,372,375,381,382,383,385,406,407,417,421,431,435,441,442,444,447,453,471,491,494,499,521,525,536,542,543,545,549,553,554,557,565,568,571,574,575,576,579,580,583,585,591,595,596,598,600,604,605,607,609,615,618,619,620,624,632,635,638,640,641,642,652,654,656,661,664,665,667,668,669,672,673,678,679,680,681,682,685,687,689,690,691,693,694,699,700,701,702,705,706,709,710,711,715,736,741,762,778,799,804,825 +0400_00420 10,11,19,20,21,284,285,287,333,345,347,353,367,375,381,406,421,441,444,453,536,582,589,615,640,643 +0400_00421 10,11,12,13,15,19,20,179,180,186,187,256,258,284,285,286,287,300,309,333,334,339,340,341,342,345,346,347,352,353,356,357,366,367,371,372,375,382,383,385,386,391,393,394,406,407,417,431,435,442,447,471,477,491,499,517,521,525,529,541,542,543,549,553,557,565,566,567,568,571,572,574,575,579,583,585,590,595,596,600,604,605,607,609,614,615,619,620,621,627,633,635,638,639,641,642,644,652,656,657,660,661,663,664,665,667,669,678,679,680,681,689,690,697,699,700,709,710,711,713,736,756,757,799,819,820 +0400_00422 10,11,12,19,20,21,179,180,256,284,285,287,309,333,334,342,345,353,356,357,367,371,372,375,381,382,383,385,406,407,417,421,431,435,441,442,444,447,453,471,477,491,494,499,517,521,525,536,542,543,545,549,553,554,557,565,566,568,571,574,575,579,580,583,585,590,591,595,596,598,600,604,605,607,609,618,619,620,624,627,631,632,635,638,641,642,652,656,661,663,664,665,667,668,669,672,673,678,679,680,681,682,685,687,689,690,691,693,694,699,700,701,702,705,706,709,710,711,715,736,762,778,799,825 +0400_00423 10,11,12,13,15,19,179,180,186,187,256,258,284,285,286,287,333,334,340,342,345,346,347,352,353,356,357,366,367,371,372,375,385,391,392,406,417,431,435,442,447,471,491,517,521,525,541,549,553,557,565,567,571,574,575,579,583,585,595,596,600,604,605,609,615,616,619,620,635,638,641,642,656,660,661,665,667,669,678,679,680,681,689,690,697,698,699,709,710,711 +0400_00424 10,11,12,19,20,179,180,256,284,285,287,309,333,334,342,345,353,356,357,371,372,381,382,383,385,407,417,421,431,435,441,442,444,447,453,471,491,499,517,521,525,542,543,549,553,554,557,565,571,574,575,579,583,585,591,596,600,604,607,609,618,619,620,635,638,641,642,652,656,661,665,668,669,672,673,678,679,680,681,689,690,700,709,710,711,736,799 +0400_00425 10,11,12,19,20,179,180,256,284,285,287,309,333,334,345,353,356,357,371,372,381,385,407,417,418,421,428,431,435,441,442,444,447,453,461,471,491,517,521,525,553,557,565,571,579,583,585,596,600,604,609,619,635,641,661,665,669,678,679,680,689,709,710,711 +0400_00426 10,11,12,15,19,20,179,180,256,284,285,286,287,300,333,334,341,345,347,352,353,356,357,367,371,372,375,377,378,381,385,394,406,417,421,431,435,438,441,442,444,447,450,453,465,471,491,494,503,517,521,525,536,546,547,549,550,553,554,557,565,571,574,575,579,580,583,585,593,595,596,598,600,601,604,605,608,609,615,619,620,624,634,635,638,641,642,644,656,661,665,666,667,669,672,673,678,679,680,681,684,685,689,690,692,693,696,699,704,705,708,709,710,711,717,780 +0400_00427 10,11,12,13,15,16,19,20,34,144,146,147,179,180,181,182,186,256,257,258,259,260,284,285,286,287,294,300,333,334,341,342,345,346,350,352,353,354,356,357,358,359,366,367,369,371,372,373,374,375,376,377,378,380,382,383,385,387,388,390,391,393,394,397,400,401,404,406,413,415,417,419,431,432,435,436,438,442,443,446,447,448,450,451,454,458,465,466,469,471,473,474,476,477,479,483,485,486,488,489,490,491,492,496,499,500,503,505,507,508,517,520,521,522,524,525,528,531,539,540,541,542,543,546,547,548,549,550,553,556,557,561,565,566,570,571,573,574,575,577,578,579,583,585,586,587,590,593,595,596,597,600,601,604,605,607,608,609,612,614,619,620,627,629,634,635,637,638,639,641,642,644,652,653,655,656,657,658,661,665,666,667,669,675,678,679,680,681,683,684,690,692,703,704,709,710,711,722,743,771,785,806,834 +0400_00428 10,11,12,15,179,180,186,187,193,194,284,285,286,300,333,334,335,336,337,341,345,352,375,394,583,593,644,680,684,689,697,698,709,710,711,712,798,801 +0400_00429 10,11,12,15,19,144,149,150,179,180,256,284,285,286,287,300,333,334,336,341,345,352,353,356,357,371,372,375,377,378,385,391,393,394,417,421,431,435,438,440,442,444,447,450,452,465,471,491,496,503,517,521,525,536,546,547,550,553,557,565,571,579,580,583,585,586,593,596,598,600,601,604,608,609,614,619,629,634,635,641,644,646,657,658,661,665,666,669,678,679,680,684,685,686,689,693,697,698,705,709,710,711,713,759,822 +0400_00430 10,11,12,13,15,16,19,20,21,179,183,284,285,286,287,300,333,334,339,340,341,342,345,346,347,352,353,366,367,375,381,391,393,394,406,417,421,431,435,440,441,442,444,447,452,453,491,525,529,536,541,554,557,567,570,574,580,583,593,595,600,612,614,615,616,620,638,639,641,644,646,647,657,660,661,667,672,673,679,680,681,683,684,685,686,689,690,692,693,696,699,703,704,705,708 +0400_00431 10,11,12,13,15,19,179,180,186,187,214,220,256,258,284,285,286,287,333,334,342,345,346,347,352,353,356,357,366,367,371,372,375,382,383,385,391,392,406,417,431,435,442,447,471,477,491,499,517,521,525,541,542,543,549,553,557,565,566,571,574,575,579,583,585,590,595,596,600,604,605,607,609,614,615,619,620,621,627,633,635,638,641,642,652,656,661,665,667,669,678,679,680,681,689,690,697,698,699,700,709,710,711,713,756,757,819,820 +0400_00432 10,11,12,19,179,180,256,284,285,287,309,333,334,342,345,353,356,357,371,372,382,383,385,407,417,431,435,442,447,471,491,499,517,521,525,542,543,549,553,557,565,571,574,575,579,583,585,591,596,600,604,607,609,618,619,620,635,638,641,642,652,656,661,665,668,669,678,679,680,681,689,690,709,710,711,715,778 +0400_00433 10,11,12,19,20,21,22,179,182,284,285,287,309,333,340,342,345,347,348,353,367,368,381,406,407,564,568,572,583,611,615,618,638,640,662,663,664,680,681,682,690,691,701,702 +0400_00434 10,11,12,13,15,16,17,19,20,21,34,144,146,147,179,180,181,182,186,188,189,193,256,257,258,259,260,284,285,286,287,294,300,301,306,333,334,341,342,345,346,347,352,353,354,356,357,358,359,360,366,367,371,372,375,376,377,378,380,382,383,384,385,387,388,390,391,392,393,394,397,400,401,404,406,415,417,419,421,423,431,432,435,438,439,440,442,443,444,447,450,451,452,454,458,460,465,466,468,471,473,477,478,483,484,485,486,487,488,489,491,494,495,496,499,500,505,507,516,517,518,520,521,524,525,528,531,532,533,536,537,539,540,541,542,543,546,548,549,550,553,554,556,557,561,565,566,570,571,573,574,575,577,579,580,581,583,585,586,590,593,594,595,596,597,600,601,602,603,604,605,607,608,609,612,614,615,617,619,620,621,622,624,625,627,629,633,634,635,636,637,638,639,641,642,645,646,648,652,655,656,657,658,661,665,666,667,669,672,674,675,678,679,680,681,684,689,690,699,709,710,711,721,737,757,784,800,820 +0400_00435 10,11,12,19,20,21,179,180,256,284,285,287,309,333,334,342,345,353,356,357,367,371,372,375,381,382,383,385,406,407,417,421,431,435,441,442,444,447,453,471,477,491,494,499,517,521,525,536,542,543,549,553,554,557,565,566,571,574,575,576,579,580,582,583,585,590,591,595,596,598,600,604,605,607,609,618,619,620,624,626,627,635,638,640,641,642,643,652,656,661,665,667,668,669,672,673,678,679,680,681,682,685,687,689,690,693,699,700,705,709,710,711,720,736,757,783,799,820 +0400_00436 10,11,12,13,19,20,21,22,179,182,284,285,287,333,340,342,345,347,348,353,367,368,375,381,406,421,441,444,453,564,568,583,611,615,638,640,662,663,680,681,682,690,691,701,702 +0400_00437 10,11,12,15,16,17,19,20,179,180,181,182,186,188,189,193,256,257,258,259,260,284,285,286,287,300,333,334,341,345,352,353,356,357,358,359,360,371,372,375,376,377,378,379,380,382,385,387,388,389,390,391,393,394,397,400,401,404,417,419,421,431,432,435,438,439,440,442,443,444,447,450,451,452,454,465,471,473,483,485,486,488,489,491,494,495,496,500,503,505,507,520,521,524,525,528,531,536,537,539,540,546,547,548,550,553,554,556,557,561,565,570,571,573,577,578,579,581,583,585,586,593,594,596,597,600,601,602,603,604,608,609,612,614,619,622,625,629,634,635,637,641,646,648,651,655,657,658,661,665,666,669,674,675,678,679,680,684,689,697,709,710,711,713,717,738,756,771,780,801,819,834 +0400_00438 10,11,12,13,15,16,19,20,21,34,179,180,186,187,214,219,220,256,258,284,285,286,287,294,333,334,340,341,342,345,346,347,350,352,353,354,356,357,366,367,369,371,372,375,377,378,381,382,383,384,385,391,392,406,413,417,421,431,435,438,440,441,442,444,447,450,452,453,463,465,471,477,491,496,499,501,503,508,517,521,525,532,533,534,536,538,541,542,543,546,547,549,550,553,557,565,566,567,570,571,574,575,579,580,583,585,586,587,590,593,595,596,600,601,604,605,606,607,608,609,612,614,615,616,619,620,627,629,634,635,638,641,642,646,647,652,656,657,658,659,660,661,665,666,667,669,678,679,680,681,684,685,689,690,693,697,699,705,709,710,711,715,768,778,831 +0400_00439 10,11,12,13,15,16,19,20,21,179,180,186,187,256,258,284,285,286,287,333,334,335,336,342,345,346,352,353,356,357,366,367,371,372,375,382,383,385,391,392,406,417,420,430,431,435,442,447,471,477,491,499,517,521,525,541,542,543,545,549,553,557,565,566,568,569,571,574,575,579,583,585,590,593,595,596,600,604,605,607,608,609,614,619,620,627,631,635,638,641,642,652,656,657,661,663,665,667,669,677,678,679,680,681,684,689,690,692,697,698,699,700,703,709,710,711,712,713,715,736,762,778,799,825 +0400_00440 10,11,12,19,20,21,284,285,287,333,334,336,342,345,347,353,367,375,381,406,421,433,441,444,453,463,536,538,580,582,589,606,615,638,643,682,687,688,709 +0400_00441 10,11,12,19,20,21,284,285,287,309,333,345,353,381,407,421,441,444,453,536,580,583,618,638,680,681,685,689,690,693,697,699,705 +0400_00442 10,11,12,15,19,20,144,146,147,179,180,256,257,258,284,285,286,287,300,309,333,334,341,345,346,352,353,356,357,358,359,366,371,372,373,374,377,378,381,385,386,387,388,391,393,394,397,400,401,404,407,417,419,421,431,432,435,436,438,441,442,443,444,446,447,448,450,453,454,465,471,473,483,491,492,496,503,507,517,521,522,524,525,528,529,531,539,540,541,546,547,550,553,554,556,557,565,571,574,577,578,579,583,585,586,593,596,600,601,604,608,609,614,619,620,629,634,635,641,644,657,658,661,665,666,668,669,672,673,678,679,680,684,689,697,698,709,710,711,713,759,822 +0400_00443 10,11,12,13,15,16,19,20,21,179,180,184,185,186,187,193,256,258,284,285,286,287,300,302,333,334,336,341,345,346,347,352,353,356,357,366,367,371,372,375,377,378,381,385,391,392,393,394,396,402,406,417,421,424,431,435,438,441,442,444,447,450,453,455,456,465,471,491,503,515,517,521,525,536,541,546,547,550,553,554,557,559,565,567,571,574,579,580,583,585,593,595,596,600,601,604,608,609,614,615,616,619,620,629,634,635,638,641,644,657,660,661,665,666,667,669,672,674,678,679,680,681,684,685,689,690,691,693,694,695,697,698,699,701,705,709,710,711,713,738,801 +0400_00444 10,11,12,15,19,34,35,144,147,284,285,286,287,294,300,333,345,350,352,353,354,369,394,421,440,444,452,536,580,583,593,644,680,684,685,689,693,697,705 +0400_00445 10,11,12,19,20,21,284,285,287,333,345,347,353,367,375,381,406,421,441,444,453,536,580,615,638,682,687,688 +0400_00446 10,11,12,13,19,20,144,145,179,180,183,186,187,193,256,284,285,287,309,333,334,335,336,340,342,345,347,353,356,357,367,371,372,375,382,383,385,407,417,431,435,442,447,471,491,499,517,521,525,542,543,549,553,557,565,568,571,572,574,575,579,583,585,591,596,600,604,607,609,618,619,620,635,638,641,642,652,656,661,664,665,668,669,678,679,680,681,689,690,691,697,698,699,700,709,710,711,712,713,715,736,756,777,778,798,799,819,841,861,862,867 +0400_00447 10,11,12,15,19,20,144,146,147,179,180,256,257,258,284,285,286,287,300,309,333,334,341,345,346,352,353,356,357,358,359,366,371,372,373,374,377,378,381,385,386,387,388,391,393,394,397,400,401,404,407,417,419,421,431,432,435,436,438,441,442,443,444,446,447,448,450,453,454,465,471,473,483,491,492,496,503,507,517,521,522,524,525,528,529,531,536,539,540,541,546,547,550,553,556,557,565,571,577,578,579,580,583,585,586,593,596,600,601,604,608,609,614,618,619,629,634,635,638,641,644,657,658,661,665,666,669,678,679,680,681,684,685,689,690,692,693,696,697,698,699,700,703,705,709,710,711,713,759,822 +0400_00448 10,11,12,15,19,20,21,284,285,286,287,333,340,342,345,346,347,352,353,366,367,375,381,391,392,406,421,441,444,453,536,541,567,580,582,583,593,614,615,616,638,640,643,660,680,681,683,685,686,689,690,693,697,699,705 +0400_00449 10,11,12,13,15,16,19,20,21,144,146,147,179,180,284,285,286,287,300,309,333,334,336,339,341,345,346,347,352,353,366,367,375,381,391,392,393,394,406,407,421,440,441,444,452,453,529,536,537,541,567,570,580,583,593,603,612,614,615,616,618,638,644,646,647,657,660,680,681,684,685,689,690,692,693,696,697,699,703,704,705,708,709,710,711,822 +0400_00450 10,11,12,15,144,146,147,179,180,256,257,258,284,285,286,300,333,334,341,345,346,352,356,357,358,359,366,371,372,373,374,377,378,385,386,387,388,391,393,394,397,400,401,404,417,419,431,432,435,436,438,442,443,446,447,448,450,454,465,471,473,483,491,492,496,503,507,517,521,522,524,525,528,529,531,539,540,541,546,547,550,553,556,557,565,571,577,578,579,583,585,586,593,596,600,601,604,608,609,614,619,629,634,635,641,644,657,658,661,665,666,669,678,679,680,684,689,697,709,710,711,759,822 +0400_00451 10,11,12,13,15,19,179,180,186,187,256,258,284,285,286,287,300,333,334,340,342,345,346,347,352,353,356,357,366,367,371,372,375,382,383,385,391,393,394,406,417,431,435,442,447,471,477,491,499,517,521,525,529,541,542,543,549,553,557,565,566,571,574,575,579,583,585,590,593,595,596,600,604,605,607,609,614,615,619,620,621,627,633,635,638,639,641,642,644,652,656,661,665,667,669,678,679,680,681,684,689,690,697,699,709,710,711,757,820 +0400_00452 10,11,12,13,15,16,179,180,186,187,214,219,220,256,258,284,285,286,333,334,341,345,346,352,356,357,366,371,372,375,377,378,385,391,392,417,431,435,438,442,447,450,465,471,491,496,503,517,521,525,541,546,547,550,553,557,565,571,578,579,583,585,586,593,594,596,600,601,604,608,609,614,619,629,634,635,641,657,658,661,665,666,669,678,679,680,684,689,697,698,709,710,711,759,822 +0400_00453 10,11,12,13,15,19,179,180,181,182,186,187,193,256,284,285,286,287,309,333,334,336,338,342,345,346,352,353,356,357,366,371,372,385,391,392,407,417,431,435,442,447,471,491,517,521,525,541,549,553,557,565,571,574,575,579,583,585,593,596,600,604,609,614,618,619,620,635,638,639,641,642,656,657,661,665,668,669,678,679,680,681,684,689,690,697,698,699,709,710,711,713 +0400_00454 10,11,12,13,14,15,19,20,21,22,179,182,186,189,284,285,286,287,309,333,334,336,338,339,340,341,342,345,346,347,348,352,353,366,367,368,375,381,391,392,406,407,421,433,441,444,453,536,541,564,567,568,572,580,582,583,593,611,614,615,618,638,639,640,643,660,662,663,664,680,681,682,685,687,689,690,691,693,694,697,698,699,700,701,702,705,706,709,710,711 +0400_00455 10,11,12,15,19,20,144,146,147,179,180,256,257,258,284,285,286,287,300,333,334,341,345,346,352,353,356,357,358,359,366,367,371,372,373,374,375,377,378,381,385,386,387,388,391,393,394,397,400,401,404,406,417,419,421,431,432,435,436,438,441,442,443,444,446,447,448,450,453,454,465,471,473,483,491,492,496,503,507,517,521,522,524,525,528,529,531,536,539,540,541,546,547,550,553,556,557,565,571,577,578,579,580,583,585,586,593,596,598,600,601,604,608,609,614,619,629,634,635,638,641,642,644,656,657,658,661,665,666,669,678,679,680,681,683,684,685,686,689,690,692,693,696,697,698,699,703,704,705,708,709,710,711,713,759,822 +0400_00456 10,11,12,13,15,179,180,186,187,214,218,256,258,284,285,286,333,334,345,346,352,356,357,366,371,372,375,385,391,392,417,431,435,442,447,471,491,517,521,525,541,553,557,565,571,579,583,585,596,600,604,609,614,619,635,641,661,665,669,678,679,680,689,697,698,709,710,711,713,756,819 +0400_00457 10,11,12,13,19,20,21,144,145,179,180,183,186,187,193,284,285,287,309,333,334,335,336,338,342,345,347,353,367,375,407,417,421,431,433,435,442,444,447,463,491,525,536,538,554,557,572,580,583,600,618,638,640,641,661,672,679,680,681,685,687,689,690,693,695,697,698,699,700,705,707,709,710,711,712,713,777,798,819,840,841,861,862 +0400_00458 10,11,12,13,15,16,19,20,21,34,284,285,286,287,294,300,309,333,339,341,345,346,350,352,353,354,366,369,375,381,391,393,394,407,413,421,440,441,444,452,453,508,529,536,537,541,567,570,580,583,587,593,603,612,614,618,638,644,646,647,657,659,660,680,681,684,685,686,692,694,695,696,703 +0400_00459 10,11,12,19,20,179,180,256,284,285,287,309,333,334,345,353,356,357,371,372,381,385,407,417,421,431,435,441,442,444,447,453,471,491,517,521,525,553,554,557,565,571,574,579,583,585,596,600,604,609,619,620,635,641,661,665,668,669,672,673,678,679,680,689,709,710,711 +0400_00460 10,11,12,15,19,20,144,146,147,179,180,256,257,258,284,285,286,287,300,309,333,334,341,345,346,352,353,356,357,358,359,366,371,372,373,374,377,378,381,385,386,387,388,391,393,394,397,400,401,404,407,417,419,421,431,432,435,436,438,441,442,443,444,446,447,448,450,453,454,465,471,473,483,491,492,496,503,507,517,521,522,524,525,528,529,531,536,539,540,541,546,547,550,553,556,557,565,571,577,578,579,580,583,585,586,593,596,600,601,604,608,609,614,618,619,629,634,635,638,641,644,657,658,661,665,666,669,678,679,680,681,684,685,689,690,693,697,698,699,700,705,709,710,711,713,759,822 +0400_00461 10,11,12,19,20,21,284,285,287,309,333,345,353,381,407,421,441,444,453,536,580,583,618,638,680,681,685,689,690,693,697,699,705 +0400_00462 10,11,12,19,20,179,180,256,284,285,287,309,333,334,345,353,356,357,371,372,381,385,407,417,421,431,435,441,442,444,447,453,471,491,517,521,525,536,553,557,565,571,579,580,583,585,596,600,604,609,618,619,635,638,641,661,665,669,678,679,680,681,685,689,690,693,697,698,699,705,709,710,711 +0400_00463 10,11,12,19,20,179,180,256,284,285,287,333,334,342,345,347,353,356,357,367,371,372,375,382,383,385,406,417,421,431,435,437,442,444,447,449,471,477,491,499,517,521,525,542,543,549,553,554,557,565,566,571,574,575,579,583,585,590,595,596,600,604,605,607,609,619,620,627,635,638,641,642,652,656,661,665,667,669,672,673,678,679,680,681,689,690,699,709,710,711,757,820 +0400_00464 10,11,12,13,19,20,21,144,145,179,180,183,186,187,193,284,285,287,309,333,334,335,336,338,340,342,345,347,353,367,375,407,417,421,431,433,435,442,444,447,463,491,525,536,538,554,557,572,580,583,600,618,638,640,641,661,672,679,680,681,682,685,689,690,693,694,697,698,699,700,705,706,709,710,711,712,713,777,778,798,799,819,820,840,841,861,862 +0400_00465 10,11,12,19,20,284,285,287,309,333,345,347,353,367,381,407,421,441,444,453,536,572,580,583,618,638,680,681,685,689,690,693,697,699,705 +0400_00466 10,11,12,15,16,19,20,34,179,180,256,284,285,286,287,294,300,306,333,334,345,346,352,354,356,357,366,371,372,375,376,384,385,391,393,394,415,417,421,431,435,442,447,452,458,460,466,471,484,491,517,521,525,529,532,533,541,553,557,561,565,571,579,583,585,593,596,600,604,609,614,619,635,641,644,646,647,655,661,665,669,678,679,680,689,709,710,711,716,779 +0400_00467 10,11,12,15,16,19,20,144,146,147,179,180,256,257,258,284,285,286,287,333,334,339,341,345,346,347,352,353,356,357,358,359,366,367,371,372,373,374,375,376,377,380,381,385,388,390,391,392,397,398,404,406,417,419,421,431,432,435,436,438,441,442,443,444,446,447,448,450,451,453,454,462,465,471,473,483,485,486,488,491,492,494,495,496,500,503,505,507,517,520,521,522,524,525,536,537,539,540,541,546,547,548,549,550,553,554,557,561,565,567,570,571,573,574,579,581,583,585,586,593,595,596,597,600,603,604,605,608,609,612,614,615,616,619,625,629,634,635,637,639,641,655,657,658,660,661,665,667,669,673,674,675,678,679,680,684,689,697,709,710,711 +0400_00468 10,11,12,19,20,284,285,287,309,333,340,342,345,347,353,367,375,381,407,421,441,444,453,463,536,538,568,572,580,583,618,638,664,680,681,685,689,690,693,697,699,705 +0400_00469 10,11,12,13,15,16,34,35,179,180,181,182,184,185,186,187,193,200,256,258,284,285,286,294,333,339,341,345,346,352,354,356,366,369,371,372,375,377,378,384,385,391,392,413,417,435,438,442,447,450,465,471,491,496,501,503,508,517,521,525,532,533,534,541,546,547,550,553,557,565,571,578,579,583,585,586,587,593,594,596,600,601,604,608,609,614,619,629,630,634,635,641,657,658,659,661,665,666,669,678,679,680,684,689,725,747,768,788,810,831 +0400_00470 10,11,12,15,19,20,144,146,147,179,180,256,257,258,284,285,286,287,300,333,334,341,345,346,347,352,353,356,357,358,359,366,367,371,372,373,374,375,377,378,381,385,386,387,388,391,393,394,397,400,401,404,406,417,419,421,431,432,435,436,438,441,442,443,444,446,447,448,450,453,454,465,471,473,483,491,492,496,503,507,517,521,522,524,525,528,529,531,536,539,540,541,546,547,550,553,556,557,565,571,577,578,579,580,583,585,586,593,596,598,600,601,604,608,609,614,615,619,629,634,635,638,641,642,644,656,657,658,661,665,666,669,678,679,680,681,683,684,685,686,689,690,692,693,696,697,698,699,703,704,705,708,709,710,711,713,759,822 +0400_00471 10,11,12,15,19,20,284,285,286,287,300,309,333,345,346,352,353,366,375,381,391,393,394,407,421,440,441,444,452,453,529,536,537,541,567,580,583,593,603,614,644,646,647,657,660,680,684,685,689,693,697,705 +0400_00472 10,11,12,13,15,19,20,21,284,285,286,287,333,340,342,345,346,347,352,353,366,367,375,381,391,392,406,421,441,444,453,536,541,567,580,582,583,593,614,615,616,638,640,643,660,680,681,683,685,686,689,690,693,697,699,705 +0400_00473 10,11,12,19,20,179,180,256,284,285,287,309,333,334,342,345,347,353,356,357,367,371,372,375,381,382,383,385,406,407,417,421,431,435,441,442,444,447,453,471,491,494,499,517,521,525,536,542,543,549,553,554,557,565,571,574,575,579,580,583,585,591,595,596,598,600,604,605,607,609,615,618,619,620,624,635,638,641,642,652,656,661,665,667,668,669,672,673,678,679,680,681,685,689,690,691,693,694,699,701,702,705,706,709,710,711,715,778 +0400_00474 10,11,12,13,15,16,19,20,21,179,180,184,185,186,256,284,285,286,287,300,302,333,334,336,341,345,352,353,356,357,367,371,372,375,377,378,381,385,391,393,394,396,402,406,417,421,424,431,435,438,441,442,444,447,450,453,455,456,465,471,491,503,515,517,521,525,536,546,547,550,553,554,557,559,565,571,574,579,580,583,585,593,595,596,600,601,604,608,609,619,620,634,635,638,641,644,657,661,665,666,667,669,672,674,678,679,680,681,684,685,689,690,691,692,693,694,695,696,697,698,699,701,704,705,708,709,710,711,713,759,822 +0400_00475 10,11,12,19,20,179,180,256,284,285,287,309,333,334,342,345,353,356,357,371,372,375,381,382,383,385,407,417,421,431,435,441,442,444,447,453,471,491,494,499,517,521,525,536,542,549,553,554,557,565,571,574,575,576,579,580,582,583,585,591,596,598,600,604,607,609,618,619,620,624,626,635,638,640,641,642,643,652,656,661,665,668,669,672,673,678,679,680,681,685,689,690,693,698,699,705,709,710,711,735,757,798,820 +0400_00476 10,11,12,13,19,20,21,144,145,179,180,183,186,187,193,284,285,287,309,333,334,335,336,340,342,345,347,353,367,375,407,417,421,431,433,435,442,444,447,463,491,525,536,538,554,557,572,580,583,600,618,638,641,661,672,679,680,681,685,689,690,693,694,697,698,699,700,705,706,709,710,711,712,713,777,778,798,799,819,820,840,861 +0400_00477 10,11,12,13,19,20,21,144,145,179,180,183,186,187,193,284,285,287,309,333,334,335,336,338,340,342,345,347,353,367,375,381,406,407,417,421,431,433,435,441,442,444,447,453,463,491,525,536,538,554,557,572,580,583,600,606,615,618,638,640,641,661,672,679,680,681,682,685,689,690,693,694,697,698,699,700,705,706,709,710,711,712,713,777,778,798,799,819,820,840,841,861,862 +0400_00478 10,11,12,13,19,20,21,144,145,179,180,183,186,187,193,284,285,287,309,333,334,335,336,338,342,345,347,353,367,375,407,417,421,431,433,435,442,444,447,463,491,525,536,538,554,557,572,580,583,600,618,638,640,641,661,672,679,680,681,685,689,690,693,697,698,699,700,705,709,710,711,712,713,777,798,819,840,841,861,862 +0400_00479 10,11,12,19,20,21,179,180,186,187,256,258,284,285,287,333,334,342,345,353,356,357,371,372,375,381,382,383,385,386,406,417,421,431,435,441,442,444,447,453,471,477,491,499,517,521,525,542,543,549,553,557,565,566,571,574,575,579,583,585,590,595,596,600,604,605,607,609,615,619,620,621,623,627,633,635,638,641,642,652,656,661,665,667,669,678,679,680,681,682,689,690,697,698,699,700,709,710,711,713,714,720,735,736,756,757,777,783,798,799,819,820 +0400_00480 10,11,12,13,19,20,179,180,186,187,256,258,284,285,287,309,333,334,336,342,345,353,356,357,371,372,375,381,385,407,417,421,431,433,435,441,442,444,447,453,471,491,494,517,521,525,536,553,554,557,565,571,579,580,583,585,596,598,600,604,609,618,619,624,635,638,641,642,656,661,665,669,672,673,678,679,680,681,685,689,690,693,697,698,699,700,705,709,710,711,713,735,798 diff --git a/processed_data/0400/0400_gradient.tsv b/processed_data/0400/0400_gradient.tsv new file mode 100644 index 000000000..a6d11397d --- /dev/null +++ b/processed_data/0400/0400_gradient.tsv @@ -0,0 +1,5 @@ +t [min] flow rate [ml/min] A [%] B [%] +0 0.35 99.5 0.5 +4 0.35 30 70 +4.5 0.35 2 98 +5.4 0.35 2 98 diff --git a/processed_data/0400/0400_info.tsv b/processed_data/0400/0400_info.tsv new file mode 100644 index 000000000..4da5f1797 --- /dev/null +++ b/processed_data/0400/0400_info.tsv @@ -0,0 +1,2 @@ +id url source comment authors name missing information mail +0400 10.1038/s41586-021-03707-9 Submitted by Fangyuan Sun Shuo Han, Will Van Treuren, Curt R. Fischer, Bryan D. Merrill, Brian C. DeFelice, Juan M. Sanchez, Steven K. Higginbottom, Leah Guthrie, Lalla A. Fall, Dylan Dodd, Michael A. Fischbach & Justin L. Sonnenburg ROASMI_79 diff --git a/processed_data/0400/0400_metadata.tsv b/processed_data/0400/0400_metadata.tsv new file mode 100644 index 000000000..6a13b7634 --- /dev/null +++ b/processed_data/0400/0400_metadata.tsv @@ -0,0 +1,2 @@ +id column.name column.usp.code column.length column.id column.particle.size column.temperature column.flowrate column.t0 eluent.A.h2o eluent.A.meoh eluent.A.acn eluent.A.iproh eluent.A.acetone eluent.A.hex eluent.A.chcl3 eluent.A.ch2cl2 eluent.A.hept eluent.A.formic eluent.A.formic.unit eluent.A.acetic eluent.A.acetic.unit eluent.A.trifluoroacetic eluent.A.trifluoroacetic.unit eluent.A.phosphor eluent.A.phosphor.unit eluent.A.nh4ac eluent.A.nh4ac.unit eluent.A.nh4form eluent.A.nh4form.unit eluent.A.nh4carb eluent.A.nh4carb.unit eluent.A.nh4bicarb eluent.A.nh4bicarb.unit eluent.A.nh4f eluent.A.nh4f.unit eluent.A.nh4oh eluent.A.nh4oh.unit eluent.A.trieth eluent.A.trieth.unit eluent.A.triprop eluent.A.triprop.unit eluent.A.tribut eluent.A.tribut.unit eluent.A.nndimethylhex eluent.A.nndimethylhex.unit eluent.A.medronic eluent.A.medronic.unit eluent.A.pH eluent.B.h2o eluent.B.meoh eluent.B.acn eluent.B.iproh eluent.B.acetone eluent.B.hex eluent.B.chcl3 eluent.B.ch2cl2 eluent.B.hept eluent.B.formic eluent.B.formic.unit eluent.B.acetic eluent.B.acetic.unit eluent.B.trifluoroacetic eluent.B.trifluoroacetic.unit eluent.B.phosphor eluent.B.phosphor.unit eluent.B.nh4ac eluent.B.nh4ac.unit eluent.B.nh4form eluent.B.nh4form.unit eluent.B.nh4carb eluent.B.nh4carb.unit eluent.B.nh4bicarb eluent.B.nh4bicarb.unit eluent.B.nh4f eluent.B.nh4f.unit eluent.B.nh4oh eluent.B.nh4oh.unit eluent.B.trieth eluent.B.trieth.unit eluent.B.triprop eluent.B.triprop.unit eluent.B.tribut eluent.B.tribut.unit eluent.B.nndimethylhex eluent.B.nndimethylhex.unit eluent.B.medronic eluent.B.medronic.unit eluent.B.pH eluent.C.h2o eluent.C.meoh eluent.C.acn eluent.C.iproh eluent.C.acetone eluent.C.hex eluent.C.chcl3 eluent.C.ch2cl2 eluent.C.hept eluent.C.formic eluent.C.formic.unit eluent.C.acetic eluent.C.acetic.unit eluent.C.trifluoroacetic eluent.C.trifluoroacetic.unit eluent.C.phosphor eluent.C.phosphor.unit eluent.C.nh4ac eluent.C.nh4ac.unit eluent.C.nh4form eluent.C.nh4form.unit eluent.C.nh4carb eluent.C.nh4carb.unit eluent.C.nh4bicarb eluent.C.nh4bicarb.unit eluent.C.nh4f eluent.C.nh4f.unit eluent.C.nh4oh eluent.C.nh4oh.unit eluent.C.trieth eluent.C.trieth.unit eluent.C.triprop eluent.C.triprop.unit eluent.C.tribut eluent.C.tribut.unit eluent.C.nndimethylhex eluent.C.nndimethylhex.unit eluent.C.medronic eluent.C.medronic.unit eluent.C.pH eluent.D.h2o eluent.D.meoh eluent.D.acn eluent.D.iproh eluent.D.acetone eluent.D.hex eluent.D.chcl3 eluent.D.ch2cl2 eluent.D.hept eluent.D.formic eluent.D.formic.unit eluent.D.acetic eluent.D.acetic.unit eluent.D.trifluoroacetic eluent.D.trifluoroacetic.unit eluent.D.phosphor eluent.D.phosphor.unit eluent.D.nh4ac eluent.D.nh4ac.unit eluent.D.nh4form eluent.D.nh4form.unit eluent.D.nh4carb eluent.D.nh4carb.unit eluent.D.nh4bicarb eluent.D.nh4bicarb.unit eluent.D.nh4f eluent.D.nh4f.unit eluent.D.nh4oh eluent.D.nh4oh.unit eluent.D.trieth eluent.D.trieth.unit eluent.D.triprop eluent.D.triprop.unit eluent.D.tribut eluent.D.tribut.unit eluent.D.nndimethylhex eluent.D.nndimethylhex.unit eluent.D.medronic eluent.D.medronic.unit eluent.D.pH gradient.start.A gradient.start.B gradient.start.C gradient.start.D gradient.end.A gradient.end.B gradient.end.C gradient.end.D +0400 Waters ACQUITY UPLC HSS C18 L1 100 2.1 1.7 40 0.35 0.63 100 0 0 0 0 0 0 0 0 0.1 % 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 100 0 0 0 0 0 0 0 0.1 % 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 99.5 0.5 0 0 2 98 0 0 diff --git a/processed_data/0400/0400_report_canonical.pdf b/processed_data/0400/0400_report_canonical.pdf new file mode 100644 index 000000000..5df4093a1 Binary files /dev/null and b/processed_data/0400/0400_report_canonical.pdf differ diff --git a/processed_data/0400/0400_report_isomeric.pdf b/processed_data/0400/0400_report_isomeric.pdf new file mode 100644 index 000000000..c20a9b6bb Binary files /dev/null and b/processed_data/0400/0400_report_isomeric.pdf differ diff --git a/processed_data/0400/0400_rtdata_canonical_success.tsv b/processed_data/0400/0400_rtdata_canonical_success.tsv new file mode 100644 index 000000000..52c052cea --- /dev/null +++ b/processed_data/0400/0400_rtdata_canonical_success.tsv @@ -0,0 +1,481 @@ +id name formula rt smiles.std inchi.std inchikey.std classyfire.kingdom classyfire.superclass classyfire.class classyfire.subclass classyfire.level5 classyfire.level6 comment +0400_00001 C10H14N2 0.39175434 CN1CCCC1C2=CN=CC=C2 InChI=1S/C10H14N2/c1-12-7-3-5-10(12)9-4-2-6-11-8-9/h2,4,6,8,10H,3,5,7H2,1H3 SNICXCGAKADSCV-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Pyridines and derivatives (CHEMONTID:0000089) Pyrrolidinylpyridines (CHEMONTID:0001975) NA (NA) NA (NA) +0400_00002 C10H26N4 0.56130287 C(CCNCCCN)CNCCCN InChI=1S/C10H26N4/c11-5-3-9-13-7-1-2-8-14-10-4-6-12/h13-14H,1-12H2 PFNFFQXMRSDOHW-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic nitrogen compounds (CHEMONTID:0004707) Organonitrogen compounds (CHEMONTID:0000278) Amines (CHEMONTID:0002449) Secondary amines (CHEMONTID:0002451) Dialkylamines (CHEMONTID:0002228) +0400_00003 C6H17N3 0.58307109 C(CN)CNCCCN InChI=1S/C6H17N3/c7-3-1-5-9-6-2-4-8/h9H,1-8H2 OTBHHUPVCYLGQO-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic nitrogen compounds (CHEMONTID:0004707) Organonitrogen compounds (CHEMONTID:0000278) Amines (CHEMONTID:0002449) Secondary amines (CHEMONTID:0002451) Dialkylamines (CHEMONTID:0002228) +0400_00004 C7H19N3 0.5848956 C(CCNCCCN)CN InChI=1S/C7H19N3/c8-4-1-2-6-10-7-3-5-9/h10H,1-9H2 ATHGHQPFGPMSJY-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic nitrogen compounds (CHEMONTID:0004707) Organonitrogen compounds (CHEMONTID:0000278) Amines (CHEMONTID:0002449) Secondary amines (CHEMONTID:0002451) Dialkylamines (CHEMONTID:0002228) +0400_00005 C12H28N4O 0.59349954 CC(=O)NCCCNCCCCNCCCN InChI=1S/C12H28N4O/c1-12(17)16-11-5-10-15-8-3-2-7-14-9-4-6-13/h14-15H,2-11,13H2,1H3,(H,16,17) GUNURVWAJRRUAV-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Carboxylic acid derivatives (CHEMONTID:0001093) Carboxylic acid amides (CHEMONTID:0000475) Acetamides (CHEMONTID:0003922) +0400_00006 C3H10N2 0.62011882 C(CN)CN InChI=1S/C3H10N2/c4-2-1-3-5/h1-5H2 XFNJVJPLKCPIBV-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic nitrogen compounds (CHEMONTID:0004707) Organonitrogen compounds (CHEMONTID:0000278) Amines (CHEMONTID:0002449) Primary amines (CHEMONTID:0002450) Monoalkylamines (CHEMONTID:0000469) +0400_00007 C5H9N3 0.62026959 C1=C(NC=N1)CCN InChI=1S/C5H9N3/c6-2-1-5-3-7-4-8-5/h3-4H,1-2,6H2,(H,7,8) NTYJJOPFIAHURM-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic nitrogen compounds (CHEMONTID:0004707) Organonitrogen compounds (CHEMONTID:0000278) Amines (CHEMONTID:0002449) Primary amines (CHEMONTID:0002450) 2-arylethylamines (CHEMONTID:0004253) +0400_00008 C4H12N2 0.62046147 C(CCN)CN InChI=1S/C4H12N2/c5-3-1-2-4-6/h1-6H2 KIDHWZJUCRJVML-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic nitrogen compounds (CHEMONTID:0004707) Organonitrogen compounds (CHEMONTID:0000278) Amines (CHEMONTID:0002449) Primary amines (CHEMONTID:0002450) Monoalkylamines (CHEMONTID:0000469) +0400_00009 C5H14N2 0.62432259 C(CCN)CCN InChI=1S/C5H14N2/c6-4-2-1-3-5-7/h1-7H2 VHRGRCVQAFMJIZ-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic nitrogen compounds (CHEMONTID:0004707) Organonitrogen compounds (CHEMONTID:0000278) Amines (CHEMONTID:0002449) Primary amines (CHEMONTID:0002450) Monoalkylamines (CHEMONTID:0000469) +0400_00010 C6H11N3 0.62758606 CN1C=NC=C1CCN InChI=1S/C6H11N3/c1-9-5-8-4-6(9)2-3-7/h4-5H,2-3,7H2,1H3 CPAGZVLINCPJEH-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic nitrogen compounds (CHEMONTID:0004707) Organonitrogen compounds (CHEMONTID:0000278) Amines (CHEMONTID:0002449) Primary amines (CHEMONTID:0002450) 2-arylethylamines (CHEMONTID:0004253) +0400_00011 C6H11N3O 0.63316239 C1=C(NC=N1)CC(CO)N InChI=1S/C6H11N3O/c7-5(3-10)1-6-2-8-4-9-6/h2,4-5,10H,1,3,7H2,(H,8,9) ZQISRDCJNBUVMM-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic nitrogen compounds (CHEMONTID:0004707) Organonitrogen compounds (CHEMONTID:0000278) Amines (CHEMONTID:0002449) Aralkylamines (CHEMONTID:0003899) NA (NA) +0400_00012 C6H14N2O3 0.65603564 C(CC(C(=O)O)N)C(CN)O InChI=1S/C6H14N2O3/c7-3-4(9)1-2-5(8)6(10)11/h4-5,9H,1-3,7-8H2,(H,10,11) YSMODUONRAFBET-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0400_00013 C6H14N2O2 0.65774619 C(CCN)CC(C(=O)O)N InChI=1S/C6H14N2O2/c7-4-2-1-3-5(8)6(9)10/h5H,1-4,7-8H2,(H,9,10) KDXKERNSBIXSRK-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0400_00014 C5H12N2O2 0.6664916 C(CC(C(=O)O)N)CN InChI=1S/C5H12N2O2/c6-3-1-2-4(7)5(8)9/h4H,1-3,6-7H2,(H,8,9) AHLPHDHHMVZTML-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0400_00015 C3H8N2O2 0.66669279 C(C(C(=O)O)N)N InChI=1S/C3H8N2O2/c4-1-2(5)3(6)7/h2H,1,4-5H2,(H,6,7) PECYZEOJVXMISF-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0400_00016 C5H12N2O2 0.66849276 C(CC(C(=O)O)N)CN InChI=1S/C5H12N2O2/c6-3-1-2-4(7)5(8)9/h4H,1-3,6-7H2,(H,8,9) AHLPHDHHMVZTML-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0400_00017 C6H9N3O2 0.68026106 C1=C(NC=N1)CC(C(=O)O)N InChI=1S/C6H9N3O2/c7-5(6(10)11)1-4-2-8-3-9-4/h2-3,5H,1,7H2,(H,8,9)(H,10,11) HNDVDQJCIGZPNO-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0400_00018 C9H14N4O3 0.68378279 C1=C(NC=N1)CC(C(=O)O)NC(=O)CCN InChI=1S/C9H14N4O3/c10-2-1-8(14)13-7(9(15)16)3-6-4-11-5-12-6/h4-5,7H,1-3,10H2,(H,11,12)(H,13,14)(H,15,16) CQOVPNPJLQNMDC-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Peptidomimetics (CHEMONTID:0001813) Hybrid peptides (CHEMONTID:0002010) NA (NA) NA (NA) +0400_00019 C9H20N2O2 0.68449472 C[N+](C)(C)CCCCC(C(=O)[O-])N InChI=1S/C9H20N2O2/c1-11(2,3)7-5-4-6-8(10)9(12)13/h8H,4-7,10H2,1-3H3 MXNRLFUSFKVQSK-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0400_00020 C7H11N3O2 0.68976066 CN1C=NC=C1CC(C(=O)O)N InChI=1S/C7H11N3O2/c1-10-4-9-3-5(10)2-6(8)7(11)12/h3-4,6H,2,8H2,1H3,(H,11,12) JDHILDINMRGULE-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0400_00021 C6H13NO5 0.69173864 C(C1C(C(C(C(O1)O)N)O)O)O InChI=1S/C6H13NO5/c7-3-5(10)4(9)2(1-8)12-6(3)11/h2-6,8-11H,1,7H2 MSWZFWKMSRAUBD-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbohydrates and carbohydrate conjugates (CHEMONTID:0000011) Monosaccharides (CHEMONTID:0001540) Hexoses (CHEMONTID:0001498) +0400_00022 C6H13NO5 0.69434739 C(C1C(C(C(C(O1)O)N)O)O)O InChI=1S/C6H13NO5/c7-3-5(10)4(9)2(1-8)12-6(3)11/h2-6,8-11H,1,7H2 MSWZFWKMSRAUBD-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbohydrates and carbohydrate conjugates (CHEMONTID:0000011) Monosaccharides (CHEMONTID:0001540) Hexoses (CHEMONTID:0001498) +0400_00023 C6H13NO5 0.70121629 C(C1C(C(C(C(O1)O)N)O)O)O InChI=1S/C6H13NO5/c7-3-5(10)4(9)2(1-8)12-6(3)11/h2-6,8-11H,1,7H2 MSWZFWKMSRAUBD-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbohydrates and carbohydrate conjugates (CHEMONTID:0000011) Monosaccharides (CHEMONTID:0001540) Hexoses (CHEMONTID:0001498) +0400_00024 C6H14N4O2 0.70191382 C(CC(C(=O)O)N)CN=C(N)N InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10) ODKSFYDXXFIFQN-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0400_00025 C7H14N2O4 0.70257312 C(CC(C(=O)O)N)CC(C(=O)O)N InChI=1S/C7H14N2O4/c8-4(6(10)11)2-1-3-5(9)7(12)13/h4-5H,1-3,8-9H2,(H,10,11)(H,12,13) GMKMEZVLHJARHF-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0400_00026 C5H10N2O3S 0.70568252 C(C(C(=O)NCC(=O)O)N)S InChI=1S/C5H10N2O3S/c6-3(2-11)5(10)7-1-4(8)9/h3,11H,1-2,6H2,(H,7,10)(H,8,9) ZUKPVRWZDMRIEO-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Peptides (CHEMONTID:0000348) Dipeptides (CHEMONTID:0004830) +0400_00027 C4H11NO2 0.70925084 C(CO)NCCO InChI=1S/C4H11NO2/c6-3-1-5-2-4-7/h5-7H,1-4H2 ZBCBWPMODOFKDW-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic nitrogen compounds (CHEMONTID:0004707) Organonitrogen compounds (CHEMONTID:0000278) Amines (CHEMONTID:0002449) Alkanolamines (CHEMONTID:0002460) 1,2-aminoalcohols (CHEMONTID:0001897) +0400_00028 C3H7NO2 0.71116871 C(CN)C(=O)O InChI=1S/C3H7NO2/c4-2-1-3(5)6/h1-2,4H2,(H,5,6) UCMIRNVEIXFBKS-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Beta amino acids and derivatives (CHEMONTID:0001878) +0400_00029 C5H12N2O3S 0.72058824 CS(=N)(=O)CCC(C(=O)O)N InChI=1S/C5H12N2O3S/c1-11(7,10)3-2-4(6)5(8)9/h4,7H,2-3,6H2,1H3,(H,8,9) SXTAYKAGBXMACB-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0400_00030 C4H8N2O3 0.72398495 C(C(=O)NCC(=O)O)N InChI=1S/C4H8N2O3/c5-1-3(7)6-2-4(8)9/h1-2,5H2,(H,6,7)(H,8,9) YMAWOPBAYDPSLA-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Peptides (CHEMONTID:0000348) Dipeptides (CHEMONTID:0004830) +0400_00031 C6H14NO8P 0.72561932 C(C1C(C(C(C(O1)O)N)O)O)OP(=O)(O)O InChI=1S/C6H14NO8P/c7-3-5(9)4(8)2(15-6(3)10)1-14-16(11,12)13/h2-6,8-10H,1,7H2,(H2,11,12,13) XHMJOUIAFHJHBW-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbohydrates and carbohydrate conjugates (CHEMONTID:0000011) Monosaccharides (CHEMONTID:0001540) Hexoses (CHEMONTID:0001498) +0400_00032 C5H14NO 0.72646587 C[N+](C)(C)CCO InChI=1S/C5H14NO/c1-6(2,3)4-5-7/h7H,4-5H2,1-3H3/q+1 OEYIOHPDSNJKLS-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic nitrogen compounds (CHEMONTID:0004707) Organonitrogen compounds (CHEMONTID:0000278) Quaternary ammonium salts (CHEMONTID:0000503) Cholines (CHEMONTID:0001012) NA (NA) +0400_00033 C2H8NO3P 0.72664184 C(CP(=O)(O)O)N InChI=1S/C2H8NO3P/c3-1-2-7(4,5)6/h1-3H2,(H2,4,5,6) QQVDJLLNRSOCEL-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Organic phosphonic acids and derivatives (CHEMONTID:0000419) Organic phosphonic acids (CHEMONTID:0001302) NA (NA) NA (NA) +0400_00034 C6H12N2O4S2 0.72873149 C(C(C(=O)O)N)SSCC(C(=O)O)N InChI=1S/C6H12N2O4S2/c7-3(5(9)10)1-13-14-2-4(8)6(11)12/h3-4H,1-2,7-8H2,(H,9,10)(H,11,12) LEVWYRKDKASIDU-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0400_00035 C7H16N4O2 0.72970234 C(CCN=C(N)N)CC(C(=O)O)N InChI=1S/C7H16N4O2/c8-5(6(12)13)3-1-2-4-11-7(9)10/h5H,1-4,8H2,(H,12,13)(H4,9,10,11) QUOGESRFPZDMMT-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0400_00036 C7H14N2O4S 0.73040674 C(CSCC(C(=O)O)N)C(C(=O)O)N InChI=1S/C7H14N2O4S/c8-4(6(10)11)1-2-14-3-5(9)7(12)13/h4-5H,1-3,8-9H2,(H,10,11)(H,12,13) ILRYLPWNYFXEMH-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0400_00037 C8H12N2O2 0.73125804 CC1=NC=C(C(=C1O)CN)CO InChI=1S/C8H12N2O2/c1-5-8(12)7(2-9)6(4-11)3-10-5/h3,11-12H,2,4,9H2,1H3 NHZMQXZHNVQTQA-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Pyridines and derivatives (CHEMONTID:0000089) Pyridoxamines (CHEMONTID:0001966) Pyridoxamine 5'-phosphates (CHEMONTID:0004259) NA (NA) +0400_00038 C3H7NO3 0.73134117 C(C(C(=O)O)N)O InChI=1S/C3H7NO3/c4-2(1-5)3(6)7/h2,5H,1,4H2,(H,6,7) MTCFGRXMJLQNBG-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0400_00039 C6H13NO6 0.73203232 C(C(C(C(C(C(=O)O)N)O)O)O)O InChI=1S/C6H13NO6/c7-3(6(12)13)5(11)4(10)2(9)1-8/h2-5,8-11H,1,7H2,(H,12,13) UFYKDFXCZBTLOO-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0400_00040 C3H7NO2 0.73436494 CNCC(=O)O InChI=1S/C3H7NO2/c1-4-2-3(5)6/h4H,2H2,1H3,(H,5,6) FSYKKLYZXJSNPZ-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0400_00041 C4H8N2O3 0.73451462 C(C(C(=O)O)N)C(=O)N InChI=1S/C4H8N2O3/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H2,6,7)(H,8,9) DCXYFEDJOCDNAF-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0400_00042 C6H13NO8S 0.73552274 C(C1C(C(C(C(O1)O)N)O)O)OS(=O)(=O)O InChI=1S/C6H13NO8S/c7-3-5(9)4(8)2(15-6(3)10)1-14-16(11,12)13/h2-6,8-10H,1,7H2,(H,11,12,13) MTDHILKWIRSIHB-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbohydrates and carbohydrate conjugates (CHEMONTID:0000011) Monosaccharides (CHEMONTID:0001540) Monosaccharide sulfates (CHEMONTID:0003306) +0400_00043 C2H8NO4P 0.73711149 C(COP(=O)(O)O)N InChI=1S/C2H8NO4P/c3-1-2-7-8(4,5)6/h1-3H2,(H2,4,5,6) SUHOOTKUPISOBE-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Organic phosphoric acids and derivatives (CHEMONTID:0000402) Phosphate esters (CHEMONTID:0000408) Phosphoethanolamines (CHEMONTID:0001266) NA (NA) +0400_00044 C6H12O6 0.73716645 C1(C(C(C(C(C1O)O)O)O)O)O InChI=1S/C6H12O6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-12H CDAISMWEOUEBRE-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Alcohols and polyols (CHEMONTID:0000129) Secondary alcohols (CHEMONTID:0001661) Cyclohexanols (CHEMONTID:0002647) +0400_00045 C2H7NO2S 0.74322807 C(CS(=O)O)N InChI=1S/C2H7NO2S/c3-1-2-6(4)5/h1-3H2,(H,4,5) VVIUBCNYACGLLV-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Sulfinic acids and derivatives (CHEMONTID:0000269) Sulfinic acids (CHEMONTID:0001269) NA (NA) NA (NA) +0400_00046 C5H15NO4P 0.74497271 C[N+](C)(C)CCOP(=O)(O)O InChI=1S/C5H14NO4P/c1-6(2,3)4-5-10-11(7,8)9/h4-5H2,1-3H3,(H-,7,8,9)/p+1 YHHSONZFOIEMCP-UHFFFAOYSA-O Organic compounds (CHEMONTID:0000000) Organic nitrogen compounds (CHEMONTID:0004707) Organonitrogen compounds (CHEMONTID:0000278) Quaternary ammonium salts (CHEMONTID:0000503) Cholines (CHEMONTID:0001012) Phosphocholines (CHEMONTID:0001250) +0400_00047 C5H10N2O3 0.74667645 C(CC(=O)N)C(C(=O)O)N InChI=1S/C5H10N2O3/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H2,7,8)(H,9,10) ZDXPYRJPNDTMRX-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0400_00048 C3H7NO2 0.74736427 CC(C(=O)O)N InChI=1S/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6) QNAYBMKLOCPYGJ-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0400_00049 C4H7NO4 0.74883929 C(C(C(=O)O)N)C(=O)O InChI=1S/C4H7NO4/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H,6,7)(H,8,9) CKLJMWTZIZZHCS-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0400_00050 C2H7NO3S 0.74922119 C(CS(=O)(=O)O)N InChI=1S/C2H7NO3S/c3-1-2-7(4,5)6/h1-3H2,(H,4,5,6) XOAAWQZATWQOTB-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Organic sulfonic acids and derivatives (CHEMONTID:0004434) Organosulfonic acids and derivatives (CHEMONTID:0000270) Organosulfonic acids (CHEMONTID:0001179) NA (NA) +0400_00051 C3H7NO2 0.74980548 CC(C(=O)O)N InChI=1S/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6) QNAYBMKLOCPYGJ-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0400_00052 C5H9NO3 0.75106739 C1C(CNC1C(=O)O)O InChI=1S/C5H9NO3/c7-3-1-4(5(8)9)6-2-3/h3-4,6-7H,1-2H2,(H,8,9) PMMYEEVYMWASQN-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0400_00053 C4H9NO3 0.7529075 CC(C(C(=O)O)N)O InChI=1S/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8) AYFVYJQAPQTCCC-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0400_00054 C4H9NO3 0.75347211 C(CO)C(C(=O)O)N InChI=1S/C4H9NO3/c5-3(1-2-6)4(7)8/h3,6H,1-2,5H2,(H,7,8) UKAUYVFTDYCKQA-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0400_00055 C7H15NO3 0.75363786 C[N+](C)(C)CC(CC(=O)[O-])O InChI=1S/C7H15NO3/c1-8(2,3)5-6(9)4-7(10)11/h6,9H,4-5H2,1-3H3 PHIQHXFUZVPYII-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic nitrogen compounds (CHEMONTID:0004707) Organonitrogen compounds (CHEMONTID:0000278) Quaternary ammonium salts (CHEMONTID:0000503) Carnitines (CHEMONTID:0001609) NA (NA) +0400_00056 C3H5NO4 0.75405976 C(C(=O)O)(C(=O)O)N InChI=1S/C3H5NO4/c4-1(2(5)6)3(7)8/h1H,4H2,(H,5,6)(H,7,8) JINBYESILADKFW-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0400_00057 C7H15NO3 0.75456374 C[N+](C)(C)CC(CC(=O)[O-])O InChI=1S/C7H15NO3/c1-8(2,3)5-6(9)4-7(10)11/h6,9H,4-5H2,1-3H3 PHIQHXFUZVPYII-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic nitrogen compounds (CHEMONTID:0004707) Organonitrogen compounds (CHEMONTID:0000278) Quaternary ammonium salts (CHEMONTID:0000503) Carnitines (CHEMONTID:0001609) NA (NA) +0400_00058 C7H9N2O 0.75473197 C[N+]1=CC=CC(=C1)C(=O)N InChI=1S/C7H8N2O/c1-9-4-2-3-6(5-9)7(8)10/h2-5H,1H3,(H-,8,10)/p+1 LDHMAVIPBRSVRG-UHFFFAOYSA-O Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Pyridines and derivatives (CHEMONTID:0000089) Pyridinecarboxylic acids and derivatives (CHEMONTID:0001322) Pyridinecarboxamides (CHEMONTID:0001326) Nicotinamides (CHEMONTID:0002253) +0400_00059 C4H9NO3 0.75784069 CC(C(C(=O)O)N)O InChI=1S/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8) AYFVYJQAPQTCCC-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0400_00060 C3H8NO6P 0.75909985 C(C(C(=O)O)N)OP(=O)(O)O InChI=1S/C3H8NO6P/c4-2(3(5)6)1-10-11(7,8)9/h2H,1,4H2,(H,5,6)(H2,7,8,9) BZQFBWGGLXLEPQ-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0400_00061 C3H7N3O2 0.75942837 C(C(=O)O)N=C(N)N InChI=1S/C3H7N3O2/c4-3(5)6-1-2(7)8/h1H2,(H,7,8)(H4,4,5,6) BPMFZUMJYQTVII-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0400_00062 C4H9NO2 0.7609889 C(CC(=O)O)CN InChI=1S/C4H9NO2/c5-3-1-2-4(6)7/h1-3,5H2,(H,6,7) BTCSSZJGUNDROE-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Gamma amino acids and derivatives (CHEMONTID:0001880) +0400_00063 C12H18N4O4PS 0.76245327 CC1=C(SC=[N+]1CC2=CN=C(N=C2N)C)CCOP(=O)(O)O InChI=1S/C12H17N4O4PS/c1-8-11(3-4-20-21(17,18)19)22-7-16(8)6-10-5-14-9(2)15-12(10)13/h5,7H,3-4,6H2,1-2H3,(H3-,13,14,15,17,18,19)/p+1 HZSAJDVWZRBGIF-UHFFFAOYSA-O Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Diazines (CHEMONTID:0001346) Pyrimidines and pyrimidine derivatives (CHEMONTID:0000075) Thiamines (CHEMONTID:0001285) Thiamine phosphates (CHEMONTID:0001287) +0400_00064 C5H9NO3 0.76251589 C1C(CNC1C(=O)O)O InChI=1S/C5H9NO3/c7-3-1-4(5(8)9)6-2-3/h3-4,6-7H,1-2H2,(H,8,9) PMMYEEVYMWASQN-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0400_00065 C8H20NO6P 0.76350074 C[N+](C)(C)CCOP(=O)([O-])OCC(CO)O InChI=1S/C8H20NO6P/c1-9(2,3)4-5-14-16(12,13)15-7-8(11)6-10/h8,10-11H,4-7H2,1-3H3 SUHOQUVVVLNYQR-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Glycerophospholipids (CHEMONTID:0000256) Glycerophosphocholines (CHEMONTID:0002213) NA (NA) NA (NA) +0400_00066 C5H9NO4 0.76410471 C(CC(=O)O)C(C(=O)O)N InChI=1S/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10) WHUUTDBJXJRKMK-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0400_00067 C6H13NO4 0.76477635 C(CO)N(CCO)CC(=O)O InChI=1S/C6H13NO4/c8-3-1-7(2-4-9)5-6(10)11/h8-9H,1-5H2,(H,10,11) FSVCELGFZIQNCK-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0400_00068 C6H13N3O3 0.76556169 C(CC(C(=O)O)N)CNC(=O)N InChI=1S/C6H13N3O3/c7-4(5(10)11)2-1-3-9-6(8)12/h4H,1-3,7H2,(H,10,11)(H3,8,9,12) RHGKLRLOHDJJDR-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0400_00069 C3H9NO 0.76586967 C[N+](C)(C)[O-] InChI=1S/C3H9NO/c1-4(2,3)5/h1-3H3 UYPYRKYUKCHHIB-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic nitrogen compounds (CHEMONTID:0004707) Organonitrogen compounds (CHEMONTID:0000278) Aminoxides (CHEMONTID:0003993) Trialkyl amine oxides (CHEMONTID:0004184) NA (NA) +0400_00070 C6H12O6 0.76665264 C(C1C(C(C(C(O1)O)O)O)O)O InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2 WQZGKKKJIJFFOK-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbohydrates and carbohydrate conjugates (CHEMONTID:0000011) Monosaccharides (CHEMONTID:0001540) Hexoses (CHEMONTID:0001498) +0400_00071 C3H7NO4S 0.76804547 C(C(C(=O)O)N)S(=O)O InChI=1S/C3H7NO4S/c4-2(3(5)6)1-9(7)8/h2H,1,4H2,(H,5,6)(H,7,8) ADVPTQAUNPRNPO-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0400_00072 C5H9NO3 0.76831813 C(CC(=O)O)C(=O)CN InChI=1S/C5H9NO3/c6-3-4(7)1-2-5(8)9/h1-3,6H2,(H,8,9) ZGXJTSGNIOSYLO-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Delta amino acids and derivatives (CHEMONTID:0001879) +0400_00073 C4H9NO2 0.77004972 CN(C)CC(=O)O InChI=1S/C4H9NO2/c1-5(2)3-4(6)7/h3H2,1-2H3,(H,6,7) FFDGPVCHZBVARC-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0400_00074 C4H7N3O 0.77005149 CN1CC(=O)NC1=N InChI=1S/C4H7N3O/c1-7-2-3(8)6-4(7)5/h2H2,1H3,(H2,5,6,8) DDRJAANPRJIHGJ-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0400_00075 C6H14O6 0.77062804 C(C(C(C(C(CO)O)O)O)O)O InChI=1S/C6H14O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3-12H,1-2H2 FBPFZTCFMRRESA-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbohydrates and carbohydrate conjugates (CHEMONTID:0000011) Sugar alcohols (CHEMONTID:0002210) NA (NA) +0400_00076 C6H12O6 0.77073766 C(C1C(C(C(C(O1)O)O)O)O)O InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2 WQZGKKKJIJFFOK-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbohydrates and carbohydrate conjugates (CHEMONTID:0000011) Monosaccharides (CHEMONTID:0001540) Hexoses (CHEMONTID:0001498) +0400_00077 C5H9NO4 0.7719664 CNC(CC(=O)O)C(=O)O InChI=1S/C5H9NO4/c1-6-3(5(9)10)2-4(7)8/h3,6H,2H2,1H3,(H,7,8)(H,9,10) HOKKHZGPKSLGJE-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0400_00078 C3H7NO5S 0.77299959 C(C(C(=O)O)N)S(=O)(=O)O InChI=1S/C3H7NO5S/c4-2(3(5)6)1-10(7,8)9/h2H,1,4H2,(H,5,6)(H,7,8,9) XVOYSCVBGLVSOL-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0400_00079 C2H7N3 0.77609996 CN=C(N)N InChI=1S/C2H7N3/c1-5-2(3)4/h1H3,(H4,3,4,5) CHJJGSNFBQVOTG-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic nitrogen compounds (CHEMONTID:0004707) Organonitrogen compounds (CHEMONTID:0000278) Guanidines (CHEMONTID:0000375) NA (NA) NA (NA) +0400_00080 C6H13O9P 0.77620726 C(C1C(C(C(C(O1)OP(=O)(O)O)O)O)O)O InChI=1S/C6H13O9P/c7-1-2-3(8)4(9)5(10)6(14-2)15-16(11,12)13/h2-10H,1H2,(H2,11,12,13) HXXFSFRBOHSIMQ-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbohydrates and carbohydrate conjugates (CHEMONTID:0000011) Monosaccharides (CHEMONTID:0001540) Monosaccharide phosphates (CHEMONTID:0001541) +0400_00081 C4H8N4O4 0.77672716 C(C(=O)O)(NC(=O)N)NC(=O)N InChI=1S/C4H8N4O4/c5-3(11)7-1(2(9)10)8-4(6)12/h1H,(H,9,10)(H3,5,7,11)(H3,6,8,12) NUCLJNSWZCHRKL-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0400_00082 C6H12O6 0.77686212 C(C1C(C(C(C(O1)O)O)O)O)O InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2 WQZGKKKJIJFFOK-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbohydrates and carbohydrate conjugates (CHEMONTID:0000011) Monosaccharides (CHEMONTID:0001540) Hexoses (CHEMONTID:0001498) +0400_00083 C5H11O8P 0.77783964 C(C1C(C(C(O1)O)O)O)OP(=O)(O)O InChI=1S/C5H11O8P/c6-3-2(1-12-14(9,10)11)13-5(8)4(3)7/h2-8H,1H2,(H2,9,10,11) KTVPXOYAKDPRHY-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbohydrates and carbohydrate conjugates (CHEMONTID:0000011) Monosaccharides (CHEMONTID:0001540) Pentoses (CHEMONTID:0001497) +0400_00084 C4H7NO2 0.77944522 C1CC1(C(=O)O)N InChI=1S/C4H7NO2/c5-4(1-2-4)3(6)7/h1-2,5H2,(H,6,7) PAJPWUMXBYXFCZ-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0400_00085 C5H12O5 0.78077809 C(C(C(C(CO)O)O)O)O InChI=1S/C5H12O5/c6-1-3(8)5(10)4(9)2-7/h3-10H,1-2H2 HEBKCHPVOIAQTA-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbohydrates and carbohydrate conjugates (CHEMONTID:0000011) Sugar alcohols (CHEMONTID:0002210) NA (NA) +0400_00086 C3H6O3 0.78164316 C(CO)C(=O)O InChI=1S/C3H6O3/c4-2-1-3(5)6/h4H,1-2H2,(H,5,6) ALRHLSYJTWAHJZ-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Hydroxy acids and derivatives (CHEMONTID:0000472) Beta hydroxy acids and derivatives (CHEMONTID:0001713) NA (NA) NA (NA) +0400_00087 C6H13O9P 0.78273814 C(C1C(C(C(C(O1)O)O)O)O)OP(=O)(O)O InChI=1S/C6H13O9P/c7-3-2(1-14-16(11,12)13)15-6(10)5(9)4(3)8/h2-10H,1H2,(H2,11,12,13) NBSCHQHZLSJFNQ-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbohydrates and carbohydrate conjugates (CHEMONTID:0000011) Monosaccharides (CHEMONTID:0001540) Hexoses (CHEMONTID:0001498) +0400_00088 C5H12O5 0.78287486 C(C(C(C(CO)O)O)O)O InChI=1S/C5H12O5/c6-1-3(8)5(10)4(9)2-7/h3-10H,1-2H2 HEBKCHPVOIAQTA-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbohydrates and carbohydrate conjugates (CHEMONTID:0000011) Sugar alcohols (CHEMONTID:0002210) NA (NA) +0400_00089 C4H5N3O 0.78305361 C1=C(NC(=O)N=C1)N InChI=1S/C4H5N3O/c5-3-1-2-6-4(8)7-3/h1-2H,(H3,5,6,7,8) OPTASPLRGRRNAP-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Diazines (CHEMONTID:0001346) Pyrimidines and pyrimidine derivatives (CHEMONTID:0000075) Pyrimidones (CHEMONTID:0000291) NA (NA) +0400_00090 C6H13O9P 0.78319142 C(C1C(C(C(C(O1)OP(=O)(O)O)O)O)O)O InChI=1S/C6H13O9P/c7-1-2-3(8)4(9)5(10)6(14-2)15-16(11,12)13/h2-10H,1H2,(H2,11,12,13) HXXFSFRBOHSIMQ-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbohydrates and carbohydrate conjugates (CHEMONTID:0000011) Monosaccharides (CHEMONTID:0001540) Monosaccharide phosphates (CHEMONTID:0001541) +0400_00091 C6H14O6 0.78509001 C(C(C(C(C(CO)O)O)O)O)O InChI=1S/C6H14O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3-12H,1-2H2 FBPFZTCFMRRESA-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbohydrates and carbohydrate conjugates (CHEMONTID:0000011) Sugar alcohols (CHEMONTID:0002210) NA (NA) +0400_00092 C4H10O4 0.78809247 C(C(C(CO)O)O)O InChI=1S/C4H10O4/c5-1-3(7)4(8)2-6/h3-8H,1-2H2 UNXHWFMMPAWVPI-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbohydrates and carbohydrate conjugates (CHEMONTID:0000011) Sugar alcohols (CHEMONTID:0002210) NA (NA) +0400_00093 C5H12O5 0.78835182 C(C(C(C(CO)O)O)O)O InChI=1S/C5H12O5/c6-1-3(8)5(10)4(9)2-7/h3-10H,1-2H2 HEBKCHPVOIAQTA-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbohydrates and carbohydrate conjugates (CHEMONTID:0000011) Sugar alcohols (CHEMONTID:0002210) NA (NA) +0400_00094 C4H10O4 0.79127284 C(C(C(CO)O)O)O InChI=1S/C4H10O4/c5-1-3(7)4(8)2-6/h3-8H,1-2H2 UNXHWFMMPAWVPI-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbohydrates and carbohydrate conjugates (CHEMONTID:0000011) Sugar alcohols (CHEMONTID:0002210) NA (NA) +0400_00095 C6H10O6 0.79494499 C(C1C(C(C(C(=O)O1)O)O)O)O InChI=1S/C6H10O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-5,7-10H,1H2 PHOQVHQSTUBQQK-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbohydrates and carbohydrate conjugates (CHEMONTID:0000011) Monosaccharides (CHEMONTID:0001540) Hexoses (CHEMONTID:0001498) +0400_00096 C3H7NO2S 0.79821537 C(C(C(=O)O)N)S InChI=1S/C3H7NO2S/c4-2(1-7)3(5)6/h2,7H,1,4H2,(H,5,6) XUJNEKJLAYXESH-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0400_00097 C4H8O3 0.79878471 CC(CC(=O)O)O InChI=1S/C4H8O3/c1-3(5)2-4(6)7/h3,5H,2H2,1H3,(H,6,7) WHBMMWSBFZVSSR-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Hydroxy acids and derivatives (CHEMONTID:0000472) Beta hydroxy acids and derivatives (CHEMONTID:0001713) NA (NA) NA (NA) +0400_00098 C12H22O11 0.79929186 C(C1C(C(C(C(O1)OC2C(OC(C2O)(CO)O)CO)O)O)O)O InChI=1S/C12H22O11/c13-1-4-6(16)7(17)8(18)11(21-4)22-9-5(2-14)23-12(20,3-15)10(9)19/h4-11,13-20H,1-3H2 JCQLYHFGKNRPGE-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbohydrates and carbohydrate conjugates (CHEMONTID:0000011) Glycosyl compounds (CHEMONTID:0002105) O-glycosyl compounds (CHEMONTID:0002207) +0400_00099 C12H22O11 0.80144394 C(C1C(C(C(C(O1)OC2C(OC(C(C2O)O)O)CO)O)O)O)O InChI=1S/C12H22O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-20H,1-2H2 GUBGYTABKSRVRQ-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbohydrates and carbohydrate conjugates (CHEMONTID:0000011) Glycosyl compounds (CHEMONTID:0002105) O-glycosyl compounds (CHEMONTID:0002207) +0400_00100 C5H9N3O4 0.80169094 C(C(C(=O)O)N=C(N)N)C(=O)O InChI=1S/C5H9N3O4/c6-5(7)8-2(4(11)12)1-3(9)10/h2H,1H2,(H,9,10)(H,11,12)(H4,6,7,8) VVHOUVWJCQOYGG-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0400_00101 C6H10O6 0.80414784 C(C(C1C(C(C(=O)O1)O)O)O)O InChI=1S/C6H10O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2-5,7-10H,1H2 SXZYCXMUPBBULW-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Lactones (CHEMONTID:0000050) Gamma butyrolactones (CHEMONTID:0001245) NA (NA) NA (NA) +0400_00102 C12H22O11 0.80442191 C(C1C(C(C(C(O1)OCC2C(C(C(C(O2)O)O)O)O)O)O)O)O InChI=1S/C12H22O11/c13-1-3-5(14)8(17)10(19)12(23-3)21-2-4-6(15)7(16)9(18)11(20)22-4/h3-20H,1-2H2 DLRVVLDZNNYCBX-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbohydrates and carbohydrate conjugates (CHEMONTID:0000011) Glycosyl compounds (CHEMONTID:0002105) O-glycosyl compounds (CHEMONTID:0002207) +0400_00103 C4H9NO2 0.80562985 CCC(C(=O)O)N InChI=1S/C4H9NO2/c1-2-3(5)4(6)7/h3H,2,5H2,1H3,(H,6,7) QWCKQJZIFLGMSD-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0400_00104 C8H11NO3 0.80622444 C1=CC(=C(C=C1C(CN)O)O)O InChI=1S/C8H11NO3/c9-4-8(12)5-1-2-6(10)7(11)3-5/h1-3,8,10-12H,4,9H2 SFLSHLFXELFNJZ-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Phenols (CHEMONTID:0000134) Benzenediols (CHEMONTID:0001286) Catechols (CHEMONTID:0000135) NA (NA) +0400_00105 C8H9NO3 0.80794614 C1=CC(=CC=C1C(C(=O)O)N)O InChI=1S/C8H9NO3/c9-7(8(11)12)5-1-3-6(10)4-2-5/h1-4,7,10H,9H2,(H,11,12) LJCWONGJFPCTTL-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0400_00106 C6H10O7 0.80798156 C(C(=O)C(C(C(C(=O)O)O)O)O)O InChI=1S/C6H10O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h3-5,7,9-11H,1H2,(H,12,13) IZSRJDGCGRAUAR-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Hydroxy acids and derivatives (CHEMONTID:0000472) Medium-chain hydroxy acids and derivatives (CHEMONTID:0000299) NA (NA) NA (NA) +0400_00107 C7H15NO2 0.81361724 C[N+](C)(C)CCCC(=O)[O-] InChI=1S/C7H15NO2/c1-8(2,3)6-4-5-7(9)10/h4-6H2,1-3H3 JHPNVNIEXXLNTR-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Fatty Acyls (CHEMONTID:0003909) Fatty acids and conjugates (CHEMONTID:0000262) Straight chain fatty acids (CHEMONTID:0000333) NA (NA) +0400_00108 C8H15NO6 0.81451722 CC(=O)NC1C(C(C(OC1O)CO)O)O InChI=1S/C8H15NO6/c1-3(11)9-5-7(13)6(12)4(2-10)15-8(5)14/h4-8,10,12-14H,2H2,1H3,(H,9,11) OVRNDRQMDRJTHS-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbohydrates and carbohydrate conjugates (CHEMONTID:0000011) Aminosaccharides (CHEMONTID:0003305) Amino sugars (CHEMONTID:0001148) +0400_00109 C3H9O6P 0.81533256 C(C(CO)OP(=O)(O)O)O InChI=1S/C3H9O6P/c4-1-3(2-5)9-10(6,7)8/h3-5H,1-2H2,(H2,6,7,8) DHCLVCXQIBBOPH-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Glycerophospholipids (CHEMONTID:0000256) Glycerophosphates (CHEMONTID:0002214) NA (NA) NA (NA) +0400_00110 C6H11NO4 0.81710947 CNC(CCC(=O)O)C(=O)O InChI=1S/C6H11NO4/c1-7-4(6(10)11)2-3-5(8)9/h4,7H,2-3H2,1H3,(H,8,9)(H,10,11) XLBVNMSMFQMKEY-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0400_00111 C4H9N3O2 0.81986876 CN(CC(=O)O)C(=N)N InChI=1S/C4H9N3O2/c1-7(4(5)6)2-3(8)9/h2H2,1H3,(H3,5,6)(H,8,9) CVSVTCORWBXHQV-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0400_00112 C4H9NO2 0.82054307 CC(C)(C(=O)O)N InChI=1S/C4H9NO2/c1-4(2,5)3(6)7/h5H2,1-2H3,(H,6,7) FUOOLUPWFVMBKG-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0400_00113 C7H7NO2 0.82154749 C[N+]1=CC=CC(=C1)C(=O)[O-] InChI=1S/C7H7NO2/c1-8-4-2-3-6(5-8)7(9)10/h2-5H,1H3 WWNNZCOKKKDOPX-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Alkaloids and derivatives (CHEMONTID:0000279) NA (NA) NA (NA) NA (NA) NA (NA) +0400_00114 C14H26N4O11P2 0.82244914 C[N+](C)(C)CCOP(=O)([O-])OP(=O)(O)OCC1C(C(C(O1)N2C=CC(=NC2=O)N)O)O InChI=1S/C14H26N4O11P2/c1-18(2,3)6-7-26-30(22,23)29-31(24,25)27-8-9-11(19)12(20)13(28-9)17-5-4-10(15)16-14(17)21/h4-5,9,11-13,19-20H,6-8H2,1-3H3,(H3-,15,16,21,22,23,24,25) RZZPDXZPRHQOCG-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Nucleosides, nucleotides, and analogues (CHEMONTID:0000289) Pyrimidine nucleotides (CHEMONTID:0001509) Pyrimidine ribonucleotides (CHEMONTID:0002147) Pyrimidine ribonucleoside diphosphates (CHEMONTID:0001621) NA (NA) +0400_00115 C5H6N2O2 0.82467839 C1=C(NC=N1)CC(=O)O InChI=1S/C5H6N2O2/c8-5(9)1-4-2-6-3-7-4/h2-3H,1H2,(H,6,7)(H,8,9) PRJKNHOMHKJCEJ-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Azoles (CHEMONTID:0000436) Imidazoles (CHEMONTID:0000078) Substituted imidazoles (CHEMONTID:0002310) Imidazolyl carboxylic acids and derivatives (CHEMONTID:0001227) +0400_00116 C6H7NO 0.82850629 C1=CC(=CC=C1N)O InChI=1S/C6H7NO/c7-5-1-3-6(8)4-2-5/h1-4,8H,7H2 PLIKAWJENQZMHA-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Aniline and substituted anilines (CHEMONTID:0000284) NA (NA) NA (NA) +0400_00117 C4H9NO2 0.83052519 CCC(C(=O)O)N InChI=1S/C4H9NO2/c1-2-3(5)4(6)7/h3H,2,5H2,1H3,(H,6,7) QWCKQJZIFLGMSD-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0400_00118 C18H32O16 0.83494731 C(C1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3(C(C(C(O3)CO)O)O)CO)O)O)O)O)O)O)O InChI=1S/C18H32O16/c19-1-5-8(22)11(25)13(27)16(31-5)30-3-7-9(23)12(26)14(28)17(32-7)34-18(4-21)15(29)10(24)6(2-20)33-18/h5-17,19-29H,1-4H2 MUPFEKGTMRGPLJ-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbohydrates and carbohydrate conjugates (CHEMONTID:0000011) Oligosaccharides (CHEMONTID:0000198) NA (NA) +0400_00119 C4H9NO2 0.83870882 CC(CN)C(=O)O InChI=1S/C4H9NO2/c1-3(2-5)4(6)7/h3H,2,5H2,1H3,(H,6,7) QCHPKSFMDHPSNR-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Beta amino acids and derivatives (CHEMONTID:0001878) +0400_00120 C5H9NO2 0.84195406 C1CC(NC1)C(=O)O InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8) ONIBWKKTOPOVIA-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0400_00121 C4H11N5 0.84389625 CN(C)C(=N)N=C(N)N InChI=1S/C4H11N5/c1-9(2)4(7)8-3(5)6/h1-2H3,(H5,5,6,7,8) XZWYZXLIPXDOLR-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic nitrogen compounds (CHEMONTID:0004707) Organonitrogen compounds (CHEMONTID:0000278) Guanidines (CHEMONTID:0000375) Biguanides (CHEMONTID:0000474) NA (NA) +0400_00122 C6H11NO4 0.84444622 C(CC(C(=O)O)N)CC(=O)O InChI=1S/C6H11NO4/c7-4(6(10)11)2-1-3-5(8)9/h4H,1-3,7H2,(H,8,9)(H,10,11) OYIFNHCXNCRBQI-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0400_00123 C11H19NO9 0.84610585 CC(=O)NC1C(CC(OC1C(C(CO)O)O)(C(=O)O)O)O InChI=1S/C11H19NO9/c1-4(14)12-7-5(15)2-11(20,10(18)19)21-9(7)8(17)6(16)3-13/h5-9,13,15-17,20H,2-3H2,1H3,(H,12,14)(H,18,19) SQVRNKJHWKZAKO-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbohydrates and carbohydrate conjugates (CHEMONTID:0000011) Sugar acids and derivatives (CHEMONTID:0000215) Sugar amino acids and derivatives (CHEMONTID:0001366) +0400_00124 C18H32O16 0.84655381 C(C1C(C(C(C(O1)OC2C(OC(C(C2O)O)OC3C(OC(C(C3O)O)O)CO)CO)O)O)O)O InChI=1S/C18H32O16/c19-1-4-7(22)8(23)12(27)17(31-4)34-15-6(3-21)32-18(13(28)10(15)25)33-14-5(2-20)30-16(29)11(26)9(14)24/h4-29H,1-3H2 FYGDTMLNYKFZSV-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbohydrates and carbohydrate conjugates (CHEMONTID:0000011) Oligosaccharides (CHEMONTID:0000198) NA (NA) +0400_00125 CH4N2S 0.84720003 C(=S)(N)N InChI=1S/CH4N2S/c2-1(3)4/h(H4,2,3,4) UMGDCJDMYOKAJW-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organosulfur compounds (CHEMONTID:0000004) Thioureas (CHEMONTID:0001209) NA (NA) NA (NA) NA (NA) +0400_00126 C5H9NO2 0.84743312 C1CC(NC1)C(=O)O InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8) ONIBWKKTOPOVIA-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0400_00127 C6H10O5 0.84975932 C1C2C(C(C(C(O1)O2)O)O)O InChI=1S/C6H10O5/c7-3-2-1-10-6(11-2)5(9)4(3)8/h2-9H,1H2 TWNIBLMWSKIRAT-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Oxepanes (CHEMONTID:0001729) NA (NA) NA (NA) NA (NA) +0400_00128 C8H9NO3 0.84985859 CC1=NC=C(C(=C1O)C=O)CO InChI=1S/C8H9NO3/c1-5-8(12)7(4-11)6(3-10)2-9-5/h2,4,10,12H,3H2,1H3 RADKZDMFGJYCBB-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Pyridines and derivatives (CHEMONTID:0000089) Pyridine carboxaldehydes (CHEMONTID:0002212) Pyridoxals and derivatives (CHEMONTID:0000028) NA (NA) +0400_00129 C6H11NO4 0.84998195 C(CC(C(=O)O)N)CC(=O)O InChI=1S/C6H11NO4/c7-4(6(10)11)2-1-3-5(8)9/h4H,1-3,7H2,(H,8,9)(H,10,11) OYIFNHCXNCRBQI-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0400_00130 C8H15NO6 0.85093909 CC(=O)NC1C(C(C(OC1O)CO)O)O InChI=1S/C8H15NO6/c1-3(11)9-5-7(13)6(12)4(2-10)15-8(5)14/h4-8,10,12-14H,2H2,1H3,(H,9,11) OVRNDRQMDRJTHS-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbohydrates and carbohydrate conjugates (CHEMONTID:0000011) Aminosaccharides (CHEMONTID:0003305) Amino sugars (CHEMONTID:0001148) +0400_00131 C5H9NO4 0.85420725 CC(=O)OCC(C(=O)O)N InChI=1S/C5H9NO4/c1-3(7)10-2-4(6)5(8)9/h4H,2,6H2,1H3,(H,8,9) VZXPDPZARILFQX-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0400_00132 C9H13NO2 0.85465249 CNCC(C1=CC=C(C=C1)O)O InChI=1S/C9H13NO2/c1-10-6-9(12)7-2-4-8(11)5-3-7/h2-5,9-12H,6H2,1H3 YRCWQPVGYLYSOX-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Phenols (CHEMONTID:0000134) 1-hydroxy-2-unsubstituted benzenoids (CHEMONTID:0004646) NA (NA) NA (NA) +0400_00133 C4H6N4O3 0.85474692 C1(C(=O)NC(=O)N1)NC(=O)N InChI=1S/C4H6N4O3/c5-3(10)6-1-2(9)8-4(11)7-1/h1H,(H3,5,6,10)(H2,7,8,9,11) POJWUDADGALRAB-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Azoles (CHEMONTID:0000436) Imidazoles (CHEMONTID:0000078) NA (NA) NA (NA) +0400_00134 C7H15N3O3 0.85662867 C(CCNC(=O)N)CC(C(=O)O)N InChI=1S/C7H15N3O3/c8-5(6(11)12)3-1-2-4-10-7(9)13/h5H,1-4,8H2,(H,11,12)(H3,9,10,13) XIGSAGMEBXLVJJ-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0400_00135 C8H15NO6 0.85779514 CC(=O)NC1C(C(C(OC1O)CO)O)O InChI=1S/C8H15NO6/c1-3(11)9-5-7(13)6(12)4(2-10)15-8(5)14/h4-8,10,12-14H,2H2,1H3,(H,9,11) OVRNDRQMDRJTHS-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbohydrates and carbohydrate conjugates (CHEMONTID:0000011) Aminosaccharides (CHEMONTID:0003305) Amino sugars (CHEMONTID:0001148) +0400_00136 C12H22O11 0.86035721 C(C1C(C(C(C(O1)OC2(C(C(C(O2)CO)O)O)CO)O)O)O)O InChI=1S/C12H22O11/c13-1-4-6(16)8(18)9(19)11(21-4)23-12(3-15)10(20)7(17)5(2-14)22-12/h4-11,13-20H,1-3H2 CZMRCDWAGMRECN-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbohydrates and carbohydrate conjugates (CHEMONTID:0000011) Glycosyl compounds (CHEMONTID:0002105) O-glycosyl compounds (CHEMONTID:0002207) +0400_00137 C6H7N5 0.86152776 CN1C=NC(=N)C2=C1N=CN2 InChI=1S/C6H7N5/c1-11-3-10-5(7)4-6(11)9-2-8-4/h2-3,7H,1H3,(H,8,9) ZPBYVFQJHWLTFB-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Imidazopyrimidines (CHEMONTID:0001797) Purines and purine derivatives (CHEMONTID:0000245) NA (NA) NA (NA) +0400_00138 C6H12O5 0.86371171 C1C(C(C(C(O1)CO)O)O)O InChI=1S/C6H12O5/c7-1-4-6(10)5(9)3(8)2-11-4/h3-10H,1-2H2 MPCAJMNYNOGXPB-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbohydrates and carbohydrate conjugates (CHEMONTID:0000011) Monosaccharides (CHEMONTID:0001540) NA (NA) +0400_00139 C9H17NO4 0.86373592 CC(=O)OC(CC(=O)[O-])C[N+](C)(C)C InChI=1S/C9H17NO4/c1-7(11)14-8(5-9(12)13)6-10(2,3)4/h8H,5-6H2,1-4H3 RDHQFKQIGNGIED-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Fatty Acyls (CHEMONTID:0003909) Fatty acid esters (CHEMONTID:0000324) Acyl carnitines (CHEMONTID:0001095) NA (NA) +0400_00140 C7H12O6 0.86701121 C1C(C(C(CC1(C(=O)O)O)O)O)O InChI=1S/C7H12O6/c8-3-1-7(13,6(11)12)2-4(9)5(3)10/h3-5,8-10,13H,1-2H2,(H,11,12) AAWZDTNXLSGCEK-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Alcohols and polyols (CHEMONTID:0000129) Cyclic alcohols and derivatives (CHEMONTID:0001292) Cyclitols and derivatives (CHEMONTID:0002509) +0400_00141 C5H9NO4S 0.87264499 C(C(C(=O)O)N)SCC(=O)O InChI=1S/C5H9NO4S/c6-3(5(9)10)1-11-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10) GBFLZEXEOZUWRN-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0400_00142 C4H7NOS 0.87326594 C1CSC(=O)C1N InChI=1S/C4H7NOS/c5-3-1-2-7-4(3)6/h3H,1-2,5H2 KIWQWJKWBHZMDT-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0400_00143 C6H5NO2 0.87698779 C1=CN=CC=C1C(=O)O InChI=1S/C6H5NO2/c8-6(9)5-1-3-7-4-2-5/h1-4H,(H,8,9) TWBYWOBDOCUKOW-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Pyridines and derivatives (CHEMONTID:0000089) Pyridinecarboxylic acids and derivatives (CHEMONTID:0001322) Pyridinecarboxylic acids (CHEMONTID:0002414) NA (NA) +0400_00144 C8H8O2 0.89724562 COC1=CC=C(C=C1)C=O InChI=1S/C8H8O2/c1-10-8-4-2-7(6-9)3-5-8/h2-6H,1H3 ZRSNZINYAWTAHE-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Benzoyl derivatives (CHEMONTID:0000321) NA (NA) NA (NA) +0400_00145 C8H16N2O3 0.90305201 CC(=O)NC(CCCCN)C(=O)O InChI=1S/C8H16N2O3/c1-6(11)10-7(8(12)13)4-2-3-5-9/h7H,2-5,9H2,1H3,(H,10,11)(H,12,13) VEYYWZRYIYDQJM-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0400_00146 C8H11NO2 0.90424165 C1=CC(=CC=C1C(CN)O)O InChI=1S/C8H11NO2/c9-5-8(11)6-1-3-7(10)4-2-6/h1-4,8,10-11H,5,9H2 QHGUCRYDKWKLMG-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Phenols (CHEMONTID:0000134) 1-hydroxy-2-unsubstituted benzenoids (CHEMONTID:0004646) NA (NA) NA (NA) +0400_00147 C11H15N2O8P 0.90653375 C1=CC(=C[N+](=C1)C2C(C(C(O2)COP(=O)(O)[O-])O)O)C(=O)N InChI=1S/C11H15N2O8P/c12-10(16)6-2-1-3-13(4-6)11-9(15)8(14)7(21-11)5-20-22(17,18)19/h1-4,7-9,11,14-15H,5H2,(H3-,12,16,17,18,19) DAYLJWODMCOQEW-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Nucleosides, nucleotides, and analogues (CHEMONTID:0000289) Pyridine nucleotides (CHEMONTID:0001297) Nicotinamide nucleotides (CHEMONTID:0001268) NA (NA) NA (NA) +0400_00148 C7H16NO2 0.90715224 CC(=O)OCC[N+](C)(C)C InChI=1S/C7H16NO2/c1-7(9)10-6-5-8(2,3)4/h5-6H2,1-4H3/q+1 OIPILFWXSMYKGL-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic nitrogen compounds (CHEMONTID:0004707) Organonitrogen compounds (CHEMONTID:0000278) Quaternary ammonium salts (CHEMONTID:0000503) Cholines (CHEMONTID:0001012) Acyl cholines (CHEMONTID:0000386) +0400_00149 C4H9NO2S 0.90724464 C(CS)C(C(=O)O)N InChI=1S/C4H9NO2S/c5-3(1-2-8)4(6)7/h3,8H,1-2,5H2,(H,6,7) FFFHZYDWPBMWHY-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0400_00150 C5H11NO2 0.90916656 C(CCN)CC(=O)O InChI=1S/C5H11NO2/c6-4-2-1-3-5(7)8/h1-4,6H2,(H,7,8) JJMDCOVWQOJGCB-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Delta amino acids and derivatives (CHEMONTID:0001879) +0400_00151 C6H14N2O 0.91000482 CC(=O)NCCCCN InChI=1S/C6H14N2O/c1-6(9)8-5-3-2-4-7/h2-5,7H2,1H3,(H,8,9) KLZGKIDSEJWEDW-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboximidic acids and derivatives (CHEMONTID:0002285) Carboximidic acids (CHEMONTID:0002484) NA (NA) NA (NA) +0400_00152 C9H13NO3 0.91050984 CNCC(C1=CC(=C(C=C1)O)O)O InChI=1S/C9H13NO3/c1-10-5-9(13)6-2-3-7(11)8(12)4-6/h2-4,9-13H,5H2,1H3 UCTWMZQNUQWSLP-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Phenols (CHEMONTID:0000134) Benzenediols (CHEMONTID:0001286) Catechols (CHEMONTID:0000135) NA (NA) +0400_00153 C5H7N3O 0.91092011 CC1=C(NC(=O)N=C1)N InChI=1S/C5H7N3O/c1-3-2-7-5(9)8-4(3)6/h2H,1H3,(H3,6,7,8,9) LRSASMSXMSNRBT-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Diazines (CHEMONTID:0001346) Pyrimidines and pyrimidine derivatives (CHEMONTID:0000075) Hydroxypyrimidines (CHEMONTID:0004161) NA (NA) +0400_00154 C9H12N3O7P 0.91197261 C1=CN(C(=O)N=C1N)C2C3C(C(O2)CO)OP(=O)(O3)O InChI=1S/C9H12N3O7P/c10-5-1-2-12(9(14)11-5)8-7-6(4(3-13)17-8)18-20(15,16)19-7/h1-2,4,6-8,13H,3H2,(H,15,16)(H2,10,11,14) NMPZCCZXCOMSDQ-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Nucleosides, nucleotides, and analogues (CHEMONTID:0000289) Pyrimidine nucleotides (CHEMONTID:0001509) Cyclic pyrimidine nucleotides (CHEMONTID:0001492) 2',3'-cyclic pyrimidine nucleotides (CHEMONTID:0001495) NA (NA) +0400_00155 C9H14N3O8P 0.91222854 C1=CN(C(=O)N=C1N)C2C(C(C(O2)CO)OP(=O)(O)O)O InChI=1S/C9H14N3O8P/c10-5-1-2-12(9(15)11-5)8-6(14)7(4(3-13)19-8)20-21(16,17)18/h1-2,4,6-8,13-14H,3H2,(H2,10,11,15)(H2,16,17,18) UOOOPKANIPLQPU-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Nucleosides, nucleotides, and analogues (CHEMONTID:0000289) Ribonucleoside 3'-phosphates (CHEMONTID:0004404) NA (NA) NA (NA) NA (NA) +0400_00156 C3H5NO3 0.91947039 C(C(=O)O)NC=O InChI=1S/C3H5NO3/c5-2-4-1-3(6)7/h2H,1H2,(H,4,5)(H,6,7) UGJBHEZMOKVTIM-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0400_00157 C6H10N2O4 0.98131489 CC(=O)NC(CC(=O)N)C(=O)O InChI=1S/C6H10N2O4/c1-3(9)8-4(6(11)12)2-5(7)10/h4H,2H2,1H3,(H2,7,10)(H,8,9)(H,11,12) HXFOXFJUNFFYMO-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0400_00158 C5H6N2O4 0.99480997 C1C(NC(=O)NC1=O)C(=O)O InChI=1S/C5H6N2O4/c8-3-1-2(4(9)10)6-5(11)7-3/h2H,1H2,(H,9,10)(H2,6,7,8,11) UFIVEPVSAGBUSI-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0400_00159 C5H4N2O4 1.013533 C1=C(NC(=O)NC1=O)C(=O)O InChI=1S/C5H4N2O4/c8-3-1-2(4(9)10)6-5(11)7-3/h1H,(H,9,10)(H2,6,7,8,11) PXQPEWDEAKTCGB-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Diazines (CHEMONTID:0001346) Pyrimidines and pyrimidine derivatives (CHEMONTID:0000075) Pyrimidinecarboxylic acids and derivatives (CHEMONTID:0001319) Pyrimidinecarboxylic acids (CHEMONTID:0002415) +0400_00160 C6H6O4S 1.0249788 C1=CC(=CC=C1O)S(=O)(=O)O InChI=1S/C6H6O4S/c7-5-1-3-6(4-2-5)11(8,9)10/h1-4,7H,(H,8,9,10) FEPBITJSIHRMRT-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Benzenesulfonic acids and derivatives (CHEMONTID:0000032) NA (NA) NA (NA) +0400_00161 C5H5N5 1.0468469 C1=NC2=NC=NC(=C2N1)N InChI=1S/C5H5N5/c6-4-3-5(9-1-7-3)10-2-8-4/h1-2H,(H3,6,7,8,9,10) GFFGJBXGBJISGV-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Imidazopyrimidines (CHEMONTID:0001797) Purines and purine derivatives (CHEMONTID:0000245) 6-aminopurines (CHEMONTID:0002987) NA (NA) +0400_00162 C9H13N3O5 1.0950868 C1=CN(C(=O)N=C1N)C2C(C(C(O2)CO)O)O InChI=1S/C9H13N3O5/c10-5-1-2-12(9(16)11-5)8-7(15)6(14)4(3-13)17-8/h1-2,4,6-8,13-15H,3H2,(H2,10,11,16) UHDGCWIWMRVCDJ-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Nucleosides, nucleotides, and analogues (CHEMONTID:0000289) Pyrimidine nucleosides (CHEMONTID:0000480) NA (NA) NA (NA) NA (NA) +0400_00163 C9H14N3O7P 1.1039998 C1C(C(OC1N2C=CC(=NC2=O)N)COP(=O)(O)O)O InChI=1S/C9H14N3O7P/c10-7-1-2-12(9(14)11-7)8-3-5(13)6(19-8)4-18-20(15,16)17/h1-2,5-6,8,13H,3-4H2,(H2,10,11,14)(H2,15,16,17) NCMVOABPESMRCP-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Nucleosides, nucleotides, and analogues (CHEMONTID:0000289) Pyrimidine nucleotides (CHEMONTID:0001509) Pyrimidine deoxyribonucleotides (CHEMONTID:0002148) Pyrimidine deoxyribonucleoside monophosphates (CHEMONTID:0002151) Pyrimidine 2'-deoxyribonucleoside monophosphates (CHEMONTID:0002158) +0400_00164 C9H15N4O8P 1.1084593 C1=NC(=C(N1C2C(C(C(O2)COP(=O)(O)O)O)O)N)C(=O)N InChI=1S/C9H15N4O8P/c10-7-4(8(11)16)12-2-13(7)9-6(15)5(14)3(21-9)1-20-22(17,18)19/h2-3,5-6,9,14-15H,1,10H2,(H2,11,16)(H2,17,18,19) NOTGFIUVDGNKRI-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Nucleosides, nucleotides, and analogues (CHEMONTID:0000289) Imidazole ribonucleosides and ribonucleotides (CHEMONTID:0001997) 1-ribosyl-imidazolecarboxamides (CHEMONTID:0001420) NA (NA) NA (NA) +0400_00165 C5H11N3O2 1.1129898 C(CC(=O)O)CN=C(N)N InChI=1S/C5H11N3O2/c6-5(7)8-3-1-2-4(9)10/h1-3H2,(H,9,10)(H4,6,7,8) TUHVEAJXIMEOSA-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Gamma amino acids and derivatives (CHEMONTID:0001880) +0400_00166 C4H7NO3 1.1311808 CC(=O)NCC(=O)O InChI=1S/C4H7NO3/c1-3(6)5-2-4(7)8/h2H2,1H3,(H,5,6)(H,7,8) OKJIRPAQVSHGFK-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0400_00167 C6H5NO2 1.1354302 C1=CC=NC(=C1)C(=O)O InChI=1S/C6H5NO2/c8-6(9)5-3-1-2-4-7-5/h1-4H,(H,8,9) SIOXPEMLGUPBBT-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Pyridines and derivatives (CHEMONTID:0000089) Pyridinecarboxylic acids and derivatives (CHEMONTID:0001322) Pyridinecarboxylic acids (CHEMONTID:0002414) NA (NA) +0400_00168 C6H11NO2 1.1477944 C1CCNC(C1)C(=O)O InChI=1S/C6H11NO2/c8-6(9)5-3-1-2-4-7-5/h5,7H,1-4H2,(H,8,9) HXEACLLIILLPRG-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0400_00169 C6H6N2O2 1.1586063 C1=C(NC=N1)C=CC(=O)O InChI=1S/C6H6N2O2/c9-6(10)2-1-5-3-7-4-8-5/h1-4H,(H,7,8)(H,9,10) LOIYMIARKYCTBW-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Azoles (CHEMONTID:0000436) Imidazoles (CHEMONTID:0000078) Substituted imidazoles (CHEMONTID:0002310) Imidazolyl carboxylic acids and derivatives (CHEMONTID:0001227) +0400_00170 C9H13NO3 1.1590697 COC1=C(C=CC(=C1)C(CN)O)O InChI=1S/C9H13NO3/c1-13-9-4-6(8(12)5-10)2-3-7(9)11/h2-4,8,11-12H,5,10H2,1H3 YNYAYWLBAHXHLL-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Phenols (CHEMONTID:0000134) Methoxyphenols (CHEMONTID:0000190) NA (NA) NA (NA) +0400_00171 C4H6N2O2 1.1605138 C1CNC(=O)NC1=O InChI=1S/C4H6N2O2/c7-3-1-2-5-4(8)6-3/h1-2H2,(H2,5,6,7,8) OIVLITBTBDPEFK-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Diazines (CHEMONTID:0001346) Pyrimidines and pyrimidine derivatives (CHEMONTID:0000075) Pyrimidones (CHEMONTID:0000291) NA (NA) +0400_00172 C4H4N2O2 1.1780641 C1=CNC(=O)NC1=O InChI=1S/C4H4N2O2/c7-3-1-2-5-4(8)6-3/h1-2H,(H2,5,6,7,8) ISAKRJDGNUQOIC-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Diazines (CHEMONTID:0001346) Pyrimidines and pyrimidine derivatives (CHEMONTID:0000075) Pyrimidones (CHEMONTID:0000291) NA (NA) +0400_00173 C6H9NO5 1.2287519 CC(=O)NC(CC(=O)O)C(=O)O InChI=1S/C6H9NO5/c1-3(8)7-4(6(11)12)2-5(9)10/h4H,2H2,1H3,(H,7,8)(H,9,10)(H,11,12) OTCCIMWXFLJLIA-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0400_00174 C7H7NO3 1.2513513 C1=CC(=C(C=C1C(=O)O)N)O InChI=1S/C7H7NO3/c8-5-3-4(7(10)11)1-2-6(5)9/h1-3,9H,8H2,(H,10,11) MRBKRZAPGUCWOS-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Benzoic acids and derivatives (CHEMONTID:0000176) Hydroxybenzoic acid derivatives (CHEMONTID:0001248) NA (NA) +0400_00175 C5H11NO2S 1.2574553 CSCCC(C(=O)O)N InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8) FFEARJCKVFRZRR-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0400_00176 C6H5NO2 1.2655783 C1=CC(=CN=C1)C(=O)O InChI=1S/C6H5NO2/c8-6(9)5-2-1-3-7-4-5/h1-4H,(H,8,9) PVNIIMVLHYAWGP-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Pyridines and derivatives (CHEMONTID:0000089) Pyridinecarboxylic acids and derivatives (CHEMONTID:0001322) Pyridinecarboxylic acids (CHEMONTID:0002414) NA (NA) +0400_00177 C5H11NO2S 1.2710723 CSCCC(C(=O)O)N InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8) FFEARJCKVFRZRR-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0400_00178 C9H11NO4 1.2873823 C1=CC(=C(C=C1CC(C(=O)O)N)O)O InChI=1S/C9H11NO4/c10-6(9(13)14)3-5-1-2-7(11)8(12)4-5/h1-2,4,6,11-12H,3,10H2,(H,13,14) WTDRDQBEARUVNC-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0400_00179 C9H13N3O4 1.2905895 C1C(C(OC1N2C=CC(=NC2=O)N)CO)O InChI=1S/C9H13N3O4/c10-7-1-2-12(9(15)11-7)8-3-5(14)6(4-13)16-8/h1-2,5-6,8,13-14H,3-4H2,(H2,10,11,15) CKTSBUTUHBMZGZ-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Nucleosides, nucleotides, and analogues (CHEMONTID:0000289) Pyrimidine nucleosides (CHEMONTID:0000480) Pyrimidine 2'-deoxyribonucleosides (CHEMONTID:0002180) NA (NA) NA (NA) +0400_00180 C10H13N4O8P 1.2980709 C1=NC2=C(C(=O)N1)N=CN2C3C(C(C(O3)COP(=O)(O)O)O)O InChI=1S/C10H13N4O8P/c15-6-4(1-21-23(18,19)20)22-10(7(6)16)14-3-13-5-8(14)11-2-12-9(5)17/h2-4,6-7,10,15-16H,1H2,(H,11,12,17)(H2,18,19,20) GRSZFWQUAKGDAV-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Nucleosides, nucleotides, and analogues (CHEMONTID:0000289) Purine nucleotides (CHEMONTID:0001506) Purine ribonucleotides (CHEMONTID:0001544) Purine ribonucleoside monophosphates (CHEMONTID:0001617) NA (NA) +0400_00181 C7H7NO3 1.3170674 C1=C(C=C(C=C1N)O)C(=O)O InChI=1S/C7H7NO3/c8-5-1-4(7(10)11)2-6(9)3-5/h1-3,9H,8H2,(H,10,11) QPEJHSFTZVMSJH-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Benzoic acids and derivatives (CHEMONTID:0000176) Hydroxybenzoic acid derivatives (CHEMONTID:0001248) NA (NA) +0400_00182 C7H5NO4 1.3471462 C1=CC(=C(N=C1)C(=O)O)C(=O)O InChI=1S/C7H5NO4/c9-6(10)4-2-1-3-8-5(4)7(11)12/h1-3H,(H,9,10)(H,11,12) GJAWHXHKYYXBSV-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Pyridines and derivatives (CHEMONTID:0000089) Pyridinecarboxylic acids and derivatives (CHEMONTID:0001322) Pyridinecarboxylic acids (CHEMONTID:0002414) NA (NA) +0400_00183 C9H13N2O8P 1.3504506 C1C(C(OC1N2C=CC(=O)NC2=O)COP(=O)(O)O)O InChI=1S/C9H13N2O8P/c12-5-3-8(11-2-1-7(13)10-9(11)14)19-6(5)4-18-20(15,16)17/h1-2,5-6,8,12H,3-4H2,(H,10,13,14)(H2,15,16,17) JSRLJPSBLDHEIO-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Nucleosides, nucleotides, and analogues (CHEMONTID:0000289) Pyrimidine nucleotides (CHEMONTID:0001509) Pyrimidine deoxyribonucleotides (CHEMONTID:0002148) Pyrimidine deoxyribonucleoside monophosphates (CHEMONTID:0002151) Pyrimidine 2'-deoxyribonucleoside monophosphates (CHEMONTID:0002158) +0400_00184 C8H11NO2 1.3547403 C1=CC(=C(C=C1CCN)O)O InChI=1S/C8H11NO2/c9-4-3-6-1-2-7(10)8(11)5-6/h1-2,5,10-11H,3-4,9H2 VYFYYTLLBUKUHU-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Phenols (CHEMONTID:0000134) Benzenediols (CHEMONTID:0001286) Catechols (CHEMONTID:0000135) Catecholamines and derivatives (CHEMONTID:0000182) +0400_00185 C8H13NO6 1.3638872 C(COC(=O)CCC(=O)O)C(C(=O)O)N InChI=1S/C8H13NO6/c9-5(8(13)14)3-4-15-7(12)2-1-6(10)11/h5H,1-4,9H2,(H,10,11)(H,13,14) GNISQJGXJIDKDJ-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0400_00186 C5H4N4O 1.3837483 C1=NC2=C(N1)C(=O)NC=N2 InChI=1S/C5H4N4O/c10-5-3-4(7-1-6-3)8-2-9-5/h1-2H,(H2,6,7,8,9,10) FDGQSTZJBFJUBT-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Imidazopyrimidines (CHEMONTID:0001797) Purines and purine derivatives (CHEMONTID:0000245) Purinones (CHEMONTID:0000597) Hypoxanthines (CHEMONTID:0000246) +0400_00187 C6H6N2O 1.4017233 C1=CC(=CN=C1)C(=O)N InChI=1S/C6H6N2O/c7-6(9)5-2-1-3-8-4-5/h1-4H,(H2,7,9) DFPAKSUCGFBDDF-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Pyridines and derivatives (CHEMONTID:0000089) Pyridinecarboxylic acids and derivatives (CHEMONTID:0001322) Pyridinecarboxamides (CHEMONTID:0001326) Nicotinamides (CHEMONTID:0002253) +0400_00188 C10H13N4O9P 1.4091226 C1=NC2=C(N1C3C(C(C(O3)COP(=O)(O)O)O)O)NC(=O)NC2=O InChI=1S/C10H13N4O9P/c15-5-3(1-22-24(19,20)21)23-9(6(5)16)14-2-11-4-7(14)12-10(18)13-8(4)17/h2-3,5-6,9,15-16H,1H2,(H2,19,20,21)(H2,12,13,17,18) DCTLYFZHFGENCW-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Nucleosides, nucleotides, and analogues (CHEMONTID:0000289) Purine nucleotides (CHEMONTID:0001506) Purine ribonucleotides (CHEMONTID:0001544) Purine ribonucleoside monophosphates (CHEMONTID:0001617) NA (NA) +0400_00189 C6H7NO 1.4217393 C1=CC=C(C(=C1)N)O InChI=1S/C6H7NO/c7-5-3-1-2-4-6(5)8/h1-4,8H,7H2 CDAWCLOXVUBKRW-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Aniline and substituted anilines (CHEMONTID:0000284) NA (NA) NA (NA) +0400_00190 C6H8O7 1.4332242 C(C(=O)O)C(CC(=O)O)(C(=O)O)O InChI=1S/C6H8O7/c7-3(8)1-6(13,5(11)12)2-4(9)10/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12) KRKNYBCHXYNGOX-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Tricarboxylic acids and derivatives (CHEMONTID:0001986) NA (NA) NA (NA) +0400_00191 C5H4N2O4 1.5067842 C1=C(C(=O)NC(=O)N1)C(=O)O InChI=1S/C5H4N2O4/c8-3-2(4(9)10)1-6-5(11)7-3/h1H,(H,9,10)(H2,6,7,8,11) ZXYAAVBXHKCJJB-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Diazines (CHEMONTID:0001346) Pyrimidines and pyrimidine derivatives (CHEMONTID:0000075) Pyrimidinecarboxylic acids and derivatives (CHEMONTID:0001319) Pyrimidinecarboxylic acids (CHEMONTID:0002415) +0400_00192 C8H11NO3 1.5355242 CC1=NC=C(C(=C1O)CO)CO InChI=1S/C8H11NO3/c1-5-8(12)7(4-11)6(3-10)2-9-5/h2,10-12H,3-4H2,1H3 LXNHXLLTXMVWPM-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Pyridines and derivatives (CHEMONTID:0000089) Pyridoxines (CHEMONTID:0001948) NA (NA) NA (NA) +0400_00193 C7H7NO3 1.5440922 C1=CC(=C(C=C1N)C(=O)O)O InChI=1S/C7H7NO3/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3,9H,8H2,(H,10,11) KBOPZPXVLCULAV-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Benzoic acids and derivatives (CHEMONTID:0000176) Aminobenzoic acids and derivatives (CHEMONTID:0000281) Aminobenzoic acids (CHEMONTID:0002948) +0400_00194 C7H7NO3 1.5440922 C1=CC(=C(C(=C1)N)O)C(=O)O InChI=1S/C7H7NO3/c8-5-3-1-2-4(6(5)9)7(10)11/h1-3,9H,8H2,(H,10,11) IQGMRVWUTCYCST-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Benzoic acids and derivatives (CHEMONTID:0000176) Hydroxybenzoic acid derivatives (CHEMONTID:0001248) Salicylic acid and derivatives (CHEMONTID:0000487) +0400_00195 C5H7NO3 1.555746 C1CC(=O)NC1C(=O)O InChI=1S/C5H7NO3/c7-4-2-1-3(6-4)5(8)9/h3H,1-2H2,(H,6,7)(H,8,9) ODHCTXKNWHHXJC-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic 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Pyrimidine nucleosides (CHEMONTID:0000480) Pyrimidine 2'-deoxyribonucleosides (CHEMONTID:0002180) NA (NA) NA (NA) +0400_00227 C10H13N5O4 1.8637182 C1=NC(=C2C(=N1)N(C=N2)C3C(C(C(O3)CO)O)O)N InChI=1S/C10H13N5O4/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(18)6(17)4(1-16)19-10/h2-4,6-7,10,16-18H,1H2,(H2,11,12,13) OIRDTQYFTABQOQ-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Nucleosides, nucleotides, and analogues (CHEMONTID:0000289) Purine nucleosides (CHEMONTID:0000479) NA (NA) NA (NA) NA (NA) +0400_00228 C4H6O4 1.8698573 CC(C(=O)O)C(=O)O InChI=1S/C4H6O4/c1-2(3(5)6)4(7)8/h2H,1H3,(H,5,6)(H,7,8) ZIYVHBGGAOATLY-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Dicarboxylic acids and derivatives (CHEMONTID:0000346) NA (NA) NA (NA) +0400_00229 C5H8N2O2 1.8736029 CC1CNC(=O)NC1=O InChI=1S/C5H8N2O2/c1-3-2-6-5(9)7-4(3)8/h3H,2H2,1H3,(H2,6,7,8,9) NBAKTGXDIBVZOO-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Diazines (CHEMONTID:0001346) Pyrimidines and pyrimidine derivatives (CHEMONTID:0000075) Hydropyrimidines (CHEMONTID:0002202) NA (NA) +0400_00230 C7H6O5 1.8755307 C1=C(C=C(C(=C1O)O)O)C(=O)O InChI=1S/C7H6O5/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1-2,8-10H,(H,11,12) LNTHITQWFMADLM-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Benzoic acids and derivatives (CHEMONTID:0000176) Hydroxybenzoic acid derivatives (CHEMONTID:0001248) Gallic acid and derivatives (CHEMONTID:0001251) +0400_00231 C10H15N5O3 1.8785774 C1=NC2=C(N1CCC(CO)CO)N=C(NC2=O)N InChI=1S/C10H15N5O3/c11-10-13-8-7(9(18)14-10)12-5-15(8)2-1-6(3-16)4-17/h5-6,16-17H,1-4H2,(H3,11,13,14,18) JNTOCHDNEULJHD-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Imidazopyrimidines (CHEMONTID:0001797) Purines and purine derivatives (CHEMONTID:0000245) Purinones (CHEMONTID:0000597) Hypoxanthines (CHEMONTID:0000246) +0400_00232 C5H6N2O2 1.8832988 CC1=CNC(=O)NC1=O InChI=1S/C5H6N2O2/c1-3-2-6-5(9)7-4(3)8/h2H,1H3,(H2,6,7,8,9) RWQNBRDOKXIBIV-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Diazines (CHEMONTID:0001346) Pyrimidines and pyrimidine derivatives (CHEMONTID:0000075) Hydroxypyrimidines (CHEMONTID:0004161) NA (NA) +0400_00233 C6H13NO2 1.8875583 CC(C)CC(C(=O)O)N InChI=1S/C6H13NO2/c1-4(2)3-5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9) ROHFNLRQFUQHCH-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0400_00234 C6H10O5 1.8933799 C(CC(C(=O)O)O)CC(=O)O InChI=1S/C6H10O5/c7-4(6(10)11)2-1-3-5(8)9/h4,7H,1-3H2,(H,8,9)(H,10,11) OTTXIFWBPRRYOG-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Fatty Acyls (CHEMONTID:0003909) Fatty acids and conjugates (CHEMONTID:0000262) Medium-chain fatty acids (CHEMONTID:0003086) NA (NA) +0400_00235 C6H10O5 1.8995249 CC(CC(=O)O)(CC(=O)O)O InChI=1S/C6H10O5/c1-6(11,2-4(7)8)3-5(9)10/h11H,2-3H2,1H3,(H,7,8)(H,9,10) NPOAOTPXWNWTSH-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Fatty Acyls (CHEMONTID:0003909) Fatty acids and conjugates (CHEMONTID:0000262) Hydroxy fatty acids (CHEMONTID:0000341) NA (NA) +0400_00236 C10H12N2O 1.9002488 C1=CC2=C(C=C1O)C(=CN2)CCN InChI=1S/C10H12N2O/c11-4-3-7-6-12-10-2-1-8(13)5-9(7)10/h1-2,5-6,12-13H,3-4,11H2 QZAYGJVTTNCVMB-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Indoles and derivatives (CHEMONTID:0000211) Tryptamines and derivatives (CHEMONTID:0000183) Serotonins (CHEMONTID:0001637) NA (NA) +0400_00237 C10H7NO2 1.9068689 C1=CC=C2C(=C1)C(=CC=N2)C(=O)O InChI=1S/C10H7NO2/c12-10(13)8-5-6-11-9-4-2-1-3-7(8)9/h1-6H,(H,12,13) VQMSRUREDGBWKT-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Quinolines and derivatives (CHEMONTID:0001253) Quinoline carboxylic acids (CHEMONTID:0002552) NA (NA) NA (NA) +0400_00238 C11H19NO8 1.9122418 CC(C(=O)O)OC1C(C(OC(C1O)CO)O)NC(=O)C InChI=1S/C11H19NO8/c1-4(10(16)17)19-9-7(12-5(2)14)11(18)20-6(3-13)8(9)15/h4,6-9,11,13,15,18H,3H2,1-2H3,(H,12,14)(H,16,17) MNLRQHMNZILYPY-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbohydrates and carbohydrate conjugates (CHEMONTID:0000011) Aminosaccharides (CHEMONTID:0003305) Amino sugars (CHEMONTID:0001148) +0400_00239 C10H13N5O5 1.9155025 C1=NC2=C(N1C3C(C(C(O3)CO)O)O)N=C(NC2=O)N InChI=1S/C10H13N5O5/c11-10-13-7-4(8(19)14-10)12-2-15(7)9-6(18)5(17)3(1-16)20-9/h2-3,5-6,9,16-18H,1H2,(H3,11,13,14,19) NYHBQMYGNKIUIF-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Nucleosides, nucleotides, and analogues (CHEMONTID:0000289) Purine nucleosides (CHEMONTID:0000479) NA (NA) NA (NA) NA (NA) +0400_00240 C4H6O5 1.9187694 C(C(C(=O)O)O)C(=O)O InChI=1S/C4H6O5/c5-2(4(8)9)1-3(6)7/h2,5H,1H2,(H,6,7)(H,8,9) BJEPYKJPYRNKOW-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Hydroxy acids and derivatives (CHEMONTID:0000472) Beta hydroxy acids and derivatives (CHEMONTID:0001713) NA (NA) NA (NA) +0400_00241 C10H12N4O5 1.9228624 C1=NC2=C(C(=O)N1)N=CN2C3C(C(C(O3)CO)O)O InChI=1S/C10H12N4O5/c15-1-4-6(16)7(17)10(19-4)14-3-13-5-8(14)11-2-12-9(5)18/h2-4,6-7,10,15-17H,1H2,(H,11,12,18) UGQMRVRMYYASKQ-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Nucleosides, nucleotides, and analogues (CHEMONTID:0000289) Purine nucleosides 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derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Gamma amino acids and derivatives (CHEMONTID:0001880) +0400_00245 C10H12N5O6P 1.9541828 C1C2C(C(C(O2)N3C=NC4=C(N=CN=C43)N)O)OP(=O)(O1)O InChI=1S/C10H12N5O6P/c11-8-5-9(13-2-12-8)15(3-14-5)10-6(16)7-4(20-10)1-19-22(17,18)21-7/h2-4,6-7,10,16H,1H2,(H,17,18)(H2,11,12,13) IVOMOUWHDPKRLL-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Nucleosides, nucleotides, and analogues (CHEMONTID:0000289) Purine nucleotides (CHEMONTID:0001506) Cyclic purine nucleotides (CHEMONTID:0001491) 3',5'-cyclic purine nucleotides (CHEMONTID:0001502) NA (NA) +0400_00246 C6H13NO2 1.9553969 CCCCC(C(=O)O)N InChI=1S/C6H13NO2/c1-2-3-4-5(7)6(8)9/h5H,2-4,7H2,1H3,(H,8,9) LRQKBLKVPFOOQJ-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0400_00247 C6H5NO3 1.9581576 C1=CC(=O)NC=C1C(=O)O InChI=1S/C6H5NO3/c8-5-2-1-4(3-7-5)6(9)10/h1-3H,(H,7,8)(H,9,10) BLHCMGRVFXRYRN-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Pyridines and derivatives (CHEMONTID:0000089) Pyridinecarboxylic acids and derivatives (CHEMONTID:0001322) Pyridinecarboxylic acids (CHEMONTID:0002414) NA (NA) +0400_00248 C6H13NO2 1.9702367 CCC(C)C(C(=O)O)N InChI=1S/C6H13NO2/c1-3-4(2)5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9) AGPKZVBTJJNPAG-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0400_00249 C8H9NO4 1.9744272 CC1=NC=C(C(=C1O)C(=O)O)CO InChI=1S/C8H9NO4/c1-4-7(11)6(8(12)13)5(3-10)2-9-4/h2,10-11H,3H2,1H3,(H,12,13) HXACOUQIXZGNBF-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Pyridines and derivatives (CHEMONTID:0000089) Pyridinecarboxylic acids and derivatives (CHEMONTID:0001322) Pyridinecarboxylic acids (CHEMONTID:0002414) NA (NA) +0400_00250 C11H12N2O3 1.9745546 C1=CC2=C(C=C1O)C(=CN2)CC(C(=O)O)N InChI=1S/C11H12N2O3/c12-9(11(15)16)3-6-5-13-10-2-1-7(14)4-8(6)10/h1-2,4-5,9,13-14H,3,12H2,(H,15,16) LDCYZAJDBXYCGN-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Indoles and derivatives (CHEMONTID:0000211) Tryptamines and derivatives (CHEMONTID:0000183) Serotonins (CHEMONTID:0001637) NA (NA) +0400_00251 C6H10O3 1.9789921 CC1(CCOC(=O)C1)O InChI=1S/C6H10O3/c1-6(8)2-3-9-5(7)4-6/h8H,2-4H2,1H3 JYVXNLLUYHCIIH-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Lactones (CHEMONTID:0000050) Delta valerolactones (CHEMONTID:0001244) NA (NA) NA (NA) +0400_00252 C7H9N 1.9867783 C1=CC=C(C=C1)CN InChI=1S/C7H9N/c8-6-7-4-2-1-3-5-7/h1-5H,6,8H2 WGQKYBSKWIADBV-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Phenylmethylamines (CHEMONTID:0000185) NA (NA) NA (NA) +0400_00253 C10H12N5O7P 1.9895071 C1C2C(C(C(O2)N3C=NC4=C3N=C(NC4=O)N)O)OP(=O)(O1)O InChI=1S/C10H12N5O7P/c11-10-13-7-4(8(17)14-10)12-2-15(7)9-5(16)6-3(21-9)1-20-23(18,19)22-6/h2-3,5-6,9,16H,1H2,(H,18,19)(H3,11,13,14,17) ZOOGRGPOEVQQDX-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Nucleosides, nucleotides, and analogues (CHEMONTID:0000289) Purine nucleotides (CHEMONTID:0001506) Cyclic purine nucleotides (CHEMONTID:0001491) 3',5'-cyclic purine nucleotides (CHEMONTID:0001502) NA (NA) +0400_00254 C6H10O3 1.9935699 CC1(CCOC(=O)C1)O InChI=1S/C6H10O3/c1-6(8)2-3-9-5(7)4-6/h8H,2-4H2,1H3 JYVXNLLUYHCIIH-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Lactones (CHEMONTID:0000050) Delta valerolactones (CHEMONTID:0001244) NA (NA) NA (NA) +0400_00255 C9H13NO2 1.9937413 COC1=C(C=CC(=C1)CCN)O InChI=1S/C9H13NO2/c1-12-9-6-7(4-5-10)2-3-8(9)11/h2-3,6,11H,4-5,10H2,1H3 DIVQKHQLANKJQO-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Phenols (CHEMONTID:0000134) Methoxyphenols (CHEMONTID:0000190) NA (NA) NA (NA) +0400_00256 C13H21N3O 2.0126521 CCN(CC)CCNC(=O)C1=CC=C(C=C1)N InChI=1S/C13H21N3O/c1-3-16(4-2)10-9-15-13(17)11-5-7-12(14)8-6-11/h5-8H,3-4,9-10,14H2,1-2H3,(H,15,17) REQCZEXYDRLIBE-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Benzoic acids and derivatives (CHEMONTID:0000176) Aminobenzoic acids and derivatives (CHEMONTID:0000281) Aminobenzamides (CHEMONTID:0001917) +0400_00257 C8H11NO 2.0384457 C1=CC=C(C=C1)C(CN)O InChI=1S/C8H11NO/c9-6-8(10)7-4-2-1-3-5-7/h1-5,8,10H,6,9H2 ULSIYEODSMZIPX-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic nitrogen compounds (CHEMONTID:0004707) Organonitrogen compounds (CHEMONTID:0000278) Amines (CHEMONTID:0002449) Aralkylamines (CHEMONTID:0003899) NA (NA) +0400_00258 C11H16N2O2 2.0419678 CCC1C(COC1=O)CC2=CN=CN2C InChI=1S/C11H16N2O2/c1-3-10-8(6-15-11(10)14)4-9-5-12-7-13(9)2/h5,7-8,10H,3-4,6H2,1-2H3 QCHFTSOMWOSFHM-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Alkaloids and derivatives (CHEMONTID:0000279) NA (NA) NA (NA) NA (NA) NA (NA) +0400_00259 C10H12N4O6 2.0909203 C1=NC2=C(N1C3C(C(C(O3)CO)O)O)NC(=O)NC2=O InChI=1S/C10H12N4O6/c15-1-3-5(16)6(17)9(20-3)14-2-11-4-7(14)12-10(19)13-8(4)18/h2-3,5-6,9,15-17H,1H2,(H2,12,13,18,19) UBORTCNDUKBEOP-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Nucleosides, nucleotides, and analogues (CHEMONTID:0000289) Purine nucleosides (CHEMONTID:0000479) NA (NA) NA (NA) NA (NA) +0400_00260 C6H6N4O3 2.0987218 CN1C(=O)C2=C(NC(=O)N2)NC1=O InChI=1S/C6H6N4O3/c1-10-4(11)2-3(9-6(10)13)8-5(12)7-2/h1H3,(H,9,13)(H2,7,8,12) QFDRTQONISXGJA-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Imidazopyrimidines (CHEMONTID:0001797) Purines and purine derivatives (CHEMONTID:0000245) Xanthines (CHEMONTID:0000247) NA (NA) +0400_00261 C4H5NO4S 2.1184862 CC1=CC(=O)NS(=O)(=O)O1 InChI=1S/C4H5NO4S/c1-3-2-4(6)5-10(7,8)9-3/h2H,1H3,(H,5,6) YGCFIWIQZPHFLU-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Organic sulfuric acids and derivatives (CHEMONTID:0000403) NA (NA) NA (NA) NA (NA) +0400_00262 C6H6N4O2 2.1747404 CN1C2=C(C(=O)NC1=O)NC=N2 InChI=1S/C6H6N4O2/c1-10-4-3(7-2-8-4)5(11)9-6(10)12/h2H,1H3,(H,7,8)(H,9,11,12) GMSNIKWWOQHZGF-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Imidazopyrimidines (CHEMONTID:0001797) Purines and purine derivatives (CHEMONTID:0000245) Xanthines (CHEMONTID:0000247) NA (NA) +0400_00263 C7H6O3 2.1890081 C1=CC=C(C(=C1)C(=O)O)O InChI=1S/C7H6O3/c8-6-4-2-1-3-5(6)7(9)10/h1-4,8H,(H,9,10) YGSDEFSMJLZEOE-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Benzoic acids and derivatives (CHEMONTID:0000176) Hydroxybenzoic acid derivatives (CHEMONTID:0001248) Salicylic acid and derivatives (CHEMONTID:0000487) +0400_00264 C10H12N2O3 2.203979 C1=CC=C(C(=C1)C(=O)CC(C(=O)O)N)N InChI=1S/C10H12N2O3/c11-7-4-2-1-3-6(7)9(13)5-8(12)10(14)15/h1-4,8H,5,11-12H2,(H,14,15) YGPSJZOEDVAXAB-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbonyl compounds (CHEMONTID:0001831) Ketones (CHEMONTID:0000118) Aryl ketones (CHEMONTID:0003670) +0400_00265 C8H8O4 2.2288594 C1=CC(=C(C=C1O)CC(=O)O)O InChI=1S/C8H8O4/c9-6-1-2-7(10)5(3-6)4-8(11)12/h1-3,9-10H,4H2,(H,11,12) IGMNYECMUMZDDF-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Phenylacetic acids (CHEMONTID:0000418) 2(hydroxyphenyl)acetic acids (CHEMONTID:0004644) NA (NA) +0400_00266 C15H23N3O4S 2.235128 CCN1CCCC1CNC(=O)C2=C(C=CC(=C2)S(=O)(=O)N)OC InChI=1S/C15H23N3O4S/c1-3-18-8-4-5-11(18)10-17-15(19)13-9-12(23(16,20)21)6-7-14(13)22-2/h6-7,9,11H,3-5,8,10H2,1-2H3,(H,17,19)(H2,16,20,21) BGRJTUBHPOOWDU-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Benzenesulfonamides (CHEMONTID:0000031) NA (NA) NA (NA) +0400_00267 C10H13N5O3 2.2535259 CC1C(C(C(O1)N2C=NC3=C(N=CN=C32)N)O)O InChI=1S/C10H13N5O3/c1-4-6(16)7(17)10(18-4)15-3-14-5-8(11)12-2-13-9(5)15/h2-4,6-7,10,16-17H,1H3,(H2,11,12,13) XGYIMTFOTBMPFP-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Nucleosides, nucleotides, and analogues (CHEMONTID:0000289) 5'-deoxyribonucleosides (CHEMONTID:0004502) NA (NA) NA (NA) NA (NA) +0400_00268 C6H6N4O2 2.2825463 CN1C(=O)C2=C(NC1=O)N=CN2 InChI=1S/C6H6N4O2/c1-10-5(11)3-4(8-2-7-3)9-6(10)12/h2H,1H3,(H,7,8)(H,9,12) MVOYJPOZRLFTCP-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Imidazopyrimidines (CHEMONTID:0001797) Purines and purine derivatives (CHEMONTID:0000245) Xanthines (CHEMONTID:0000247) NA (NA) +0400_00269 C10H14N2O5 2.2879799 CC1=CN(C(=O)NC1=O)C2CC(C(O2)CO)O InChI=1S/C10H14N2O5/c1-5-3-12(10(16)11-9(5)15)8-2-6(14)7(4-13)17-8/h3,6-8,13-14H,2,4H2,1H3,(H,11,15,16) IQFYYKKMVGJFEH-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Nucleosides, nucleotides, and analogues (CHEMONTID:0000289) Pyrimidine nucleosides (CHEMONTID:0000480) Pyrimidine 2'-deoxyribonucleosides (CHEMONTID:0002180) NA (NA) NA (NA) +0400_00270 C13H22N4O3S 2.3152821 CNC(=C[N+](=O)[O-])NCCSCC1=CC=C(O1)CN(C)C InChI=1S/C13H22N4O3S/c1-14-13(9-17(18)19)15-6-7-21-10-12-5-4-11(20-12)8-16(2)3/h4-5,9,14-15H,6-8,10H2,1-3H3 VMXUWOKSQNHOCA-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic nitrogen compounds (CHEMONTID:0004707) Organonitrogen compounds (CHEMONTID:0000278) Amines (CHEMONTID:0002449) Aralkylamines (CHEMONTID:0003899) NA (NA) +0400_00271 C11H15N5O4 2.3303677 CN1C=NC2=C(C1=N)N=CN2C3C(C(C(O3)CO)O)O InChI=1S/C11H15N5O4/c1-15-3-14-10-6(9(15)12)13-4-16(10)11-8(19)7(18)5(2-17)20-11/h3-5,7-8,11-12,17-19H,2H2,1H3 GFYLSDSUCHVORB-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Nucleosides, nucleotides, and analogues (CHEMONTID:0000289) Purine nucleosides (CHEMONTID:0000479) NA (NA) NA (NA) NA (NA) +0400_00272 C13H21NO3 2.3356622 CC(C)(C)NCC(C1=CC(=C(C=C1)O)CO)O InChI=1S/C13H21NO3/c1-13(2,3)14-7-12(17)9-4-5-11(16)10(6-9)8-15/h4-6,12,14-17H,7-8H2,1-3H3 NDAUXUAQIAJITI-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Benzyl alcohols (CHEMONTID:0000033) NA (NA) NA (NA) +0400_00273 C11H13NO3 2.3444555 C1=CC=C(C=C1)CCC(=O)NCC(=O)O InChI=1S/C11H13NO3/c13-10(12-8-11(14)15)7-6-9-4-2-1-3-5-9/h1-5H,6-8H2,(H,12,13)(H,14,15) YEIQSAXUPKPPBN-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0400_00274 C14H22N2O3 2.3480488 CC(C)NCC(COC1=CC=C(C=C1)CC(=O)N)O InChI=1S/C14H22N2O3/c1-10(2)16-8-12(17)9-19-13-5-3-11(4-6-13)7-14(15)18/h3-6,10,12,16-17H,7-9H2,1-2H3,(H2,15,18) METKIMKYRPQLGS-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Phenylacetamides (CHEMONTID:0002363) NA (NA) NA (NA) +0400_00275 C6H11NO3 2.3596654 CCCC(=O)NCC(=O)O InChI=1S/C6H11NO3/c1-2-3-5(8)7-4-6(9)10/h2-4H2,1H3,(H,7,8)(H,9,10) WPSSBBPLVMTKRN-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0400_00276 C6H6O4 2.3642387 C1=C(OC(=C1)C(=O)O)CO InChI=1S/C6H6O4/c7-3-4-1-2-5(10-4)6(8)9/h1-2,7H,3H2,(H,8,9) PCSKKIUURRTAEM-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Furans (CHEMONTID:0000076) Furoic acid and derivatives (CHEMONTID:0004758) Furoic acids (CHEMONTID:0001448) NA (NA) +0400_00277 C6H8N2O2 2.3837482 CN1C=CC(=O)N(C1=O)C InChI=1S/C6H8N2O2/c1-7-4-3-5(9)8(2)6(7)10/h3-4H,1-2H3 JSDBKAHWADVXFU-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Diazines (CHEMONTID:0001346) Pyrimidines and pyrimidine derivatives (CHEMONTID:0000075) Pyrimidones (CHEMONTID:0000291) NA (NA) +0400_00278 C7H7NO2 2.405213 C1=CC(=CC=C1C(=O)O)N InChI=1S/C7H7NO2/c8-6-3-1-5(2-4-6)7(9)10/h1-4H,8H2,(H,9,10) ALYNCZNDIQEVRV-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Benzoic acids and derivatives (CHEMONTID:0000176) Aminobenzoic acids and derivatives (CHEMONTID:0000281) Aminobenzoic acids (CHEMONTID:0002948) +0400_00279 C9H10N2O5 2.436641 C1=CC(=C(C=C1CC(C(=O)O)N)[N+](=O)[O-])O InChI=1S/C9H10N2O5/c10-6(9(13)14)3-5-1-2-8(12)7(4-5)11(15)16/h1-2,4,6,12H,3,10H2,(H,13,14) FBTSQILOGYXGMD-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0400_00280 C11H13N3O 2.4408008 C1=CC=C2C(=C1)C(=CN2)CC(C(=O)N)N InChI=1S/C11H13N3O/c12-9(11(13)15)5-7-6-14-10-4-2-1-3-8(7)10/h1-4,6,9,14H,5,12H2,(H2,13,15) JLSKPBDKNIXMBS-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Indoles and derivatives (CHEMONTID:0000211) Tryptamines and derivatives (CHEMONTID:0000183) NA (NA) NA (NA) +0400_00281 C7H8N4O3 2.4723269 CN1C2=C(C(=O)N(C1=O)C)NC(=O)N2 InChI=1S/C7H8N4O3/c1-10-4-3(8-6(13)9-4)5(12)11(2)7(10)14/h1-2H3,(H2,8,9,13) OTSBKHHWSQYEHK-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Imidazopyrimidines (CHEMONTID:0001797) Purines and purine derivatives (CHEMONTID:0000245) Xanthines (CHEMONTID:0000247) NA (NA) +0400_00282 C7H8N4O2 2.4968001 CN1C=NC2=C1C(=O)NC(=O)N2C InChI=1S/C7H8N4O2/c1-10-3-8-5-4(10)6(12)9-7(13)11(5)2/h3H,1-2H3,(H,9,12,13) YAPQBXQYLJRXSA-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Imidazopyrimidines (CHEMONTID:0001797) Purines and purine derivatives (CHEMONTID:0000245) Xanthines (CHEMONTID:0000247) NA (NA) +0400_00283 C9H10N2O4 2.5016855 C1=CC(=CC=C1CC(C(=O)O)N)[N+](=O)[O-] InChI=1S/C9H10N2O4/c10-8(9(12)13)5-6-1-3-7(4-2-6)11(14)15/h1-4,8H,5,10H2,(H,12,13) GTVVZTAFGPQSPC-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0400_00284 C8H9NO2 2.5115442 CC(=O)NC1=CC=C(C=C1)O InChI=1S/C8H9NO2/c1-6(10)9-7-2-4-8(11)5-3-7/h2-5,11H,1H3,(H,9,10) RZVAJINKPMORJF-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Phenols (CHEMONTID:0000134) 1-hydroxy-2-unsubstituted benzenoids (CHEMONTID:0004646) NA (NA) NA (NA) +0400_00285 C9H17NO5 2.5628484 CC(C)(CO)C(C(=O)NCCC(=O)O)O InChI=1S/C9H17NO5/c1-9(2,5-11)7(14)8(15)10-4-3-6(12)13/h7,11,14H,3-5H2,1-2H3,(H,10,15)(H,12,13) GHOKWGTUZJEAQD-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Beta amino acids and derivatives (CHEMONTID:0001878) +0400_00286 C9H17NO5 2.5650445 CC(C)(CO)C(C(=O)NCCC(=O)O)O InChI=1S/C9H17NO5/c1-9(2,5-11)7(14)8(15)10-4-3-6(12)13/h7,11,14H,3-5H2,1-2H3,(H,10,15)(H,12,13) GHOKWGTUZJEAQD-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Beta amino acids and derivatives (CHEMONTID:0001878) +0400_00287 C7H7NO3 2.5711124 C1=CC(=C(C(=C1)O)N)C(=O)O InChI=1S/C7H7NO3/c8-6-4(7(10)11)2-1-3-5(6)9/h1-3,9H,8H2,(H,10,11) WJXSWCUQABXPFS-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Benzoic acids and derivatives (CHEMONTID:0000176) Hydroxybenzoic acid derivatives (CHEMONTID:0001248) NA (NA) +0400_00288 C5H8O4 2.5791297 CC(CC(=O)O)C(=O)O InChI=1S/C5H8O4/c1-3(5(8)9)2-4(6)7/h3H,2H2,1H3,(H,6,7)(H,8,9) WXUAQHNMJWJLTG-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Fatty Acyls (CHEMONTID:0003909) Fatty acids and conjugates (CHEMONTID:0000262) Branched fatty acids (CHEMONTID:0000338) Methyl-branched fatty acids (CHEMONTID:0003544) +0400_00289 C7H6O5 2.5875478 C1=CC(=C(C(=C1C(=O)O)O)O)O InChI=1S/C7H6O5/c8-4-2-1-3(7(11)12)5(9)6(4)10/h1-2,8-10H,(H,11,12) BRRSNXCXLSVPFC-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Benzoic acids and derivatives (CHEMONTID:0000176) Hydroxybenzoic acid derivatives (CHEMONTID:0001248) Salicylic acid and derivatives (CHEMONTID:0000487) +0400_00290 C8H17NO2 2.5940922 C(CCCC(=O)O)CCCN InChI=1S/C8H17NO2/c9-7-5-3-1-2-4-6-8(10)11/h1-7,9H2,(H,10,11) UQXNEWQGGVUVQA-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Fatty Acyls (CHEMONTID:0003909) Fatty acids and conjugates (CHEMONTID:0000262) Medium-chain fatty acids (CHEMONTID:0003086) NA (NA) +0400_00291 C9H13N 2.6078642 CNCCC1=CC=CC=C1 InChI=1S/C9H13N/c1-10-8-7-9-5-3-2-4-6-9/h2-6,10H,7-8H2,1H3 SASNBVQSOZSTPD-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Phenethylamines (CHEMONTID:0000186) NA (NA) NA (NA) +0400_00292 C10H15N 2.6141405 CN(C)CCC1=CC=CC=C1 InChI=1S/C10H15N/c1-11(2)9-8-10-6-4-3-5-7-10/h3-7H,8-9H2,1-2H3 TXOFSCODFRHERQ-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Phenethylamines (CHEMONTID:0000186) NA (NA) NA (NA) +0400_00293 C7H5NO3S 2.663483 C1=CC=C2C(=C1)C(=O)NS2(=O)=O InChI=1S/C7H5NO3S/c9-7-5-3-1-2-4-6(5)12(10,11)8-7/h1-4H,(H,8,9) CVHZOJJKTDOEJC-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Benzothiazoles (CHEMONTID:0000311) NA (NA) NA (NA) NA (NA) +0400_00294 C6H8O4 2.667672 C(C=CCC(=O)O)C(=O)O InChI=1S/C6H8O4/c7-5(8)3-1-2-4-6(9)10/h1-2H,3-4H2,(H,7,8)(H,9,10) YHGNXQAFNHCBTK-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Fatty Acyls (CHEMONTID:0003909) Fatty acids and conjugates (CHEMONTID:0000262) Medium-chain fatty acids (CHEMONTID:0003086) NA (NA) +0400_00295 C7H7NO3 2.6924572 C1=CC(=C(C=C1N)O)C(=O)O InChI=1S/C7H7NO3/c8-4-1-2-5(7(10)11)6(9)3-4/h1-3,9H,8H2,(H,10,11) WUBBRNOQWQTFEX-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Benzoic acids and derivatives (CHEMONTID:0000176) Hydroxybenzoic acid derivatives (CHEMONTID:0001248) Salicylic acid and derivatives (CHEMONTID:0000487) +0400_00296 C6H6O3 2.7664592 CC1=C(C(=O)C=CO1)O InChI=1S/C6H6O3/c1-4-6(8)5(7)2-3-9-4/h2-3,8H,1H3 XPCTZQVDEJYUGT-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Pyrans (CHEMONTID:0000086) Pyranones and derivatives (CHEMONTID:0000481) NA (NA) NA (NA) +0400_00297 C15H16O9 2.7750148 C1=CC(=O)OC2=CC(=C(C=C21)OC3C(C(C(C(O3)CO)O)O)O)O InChI=1S/C15H16O9/c16-5-10-12(19)13(20)14(21)15(24-10)23-9-3-6-1-2-11(18)22-8(6)4-7(9)17/h1-4,10,12-17,19-21H,5H2 XHCADAYNFIFUHF-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Coumarins and derivatives (CHEMONTID:0000145) Coumarin glycosides (CHEMONTID:0001743) NA (NA) NA (NA) +0400_00298 C6H11NO3S 2.7791139 CSCCC(C(=O)O)NC=O InChI=1S/C6H11NO3S/c1-11-3-2-5(6(9)10)7-4-8/h4-5H,2-3H2,1H3,(H,7,8)(H,9,10) PYUSHNKNPOHWEZ-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0400_00299 C7H8N4O3 2.7796198 CN1C2=C(NC1=O)NC(=O)N(C2=O)C InChI=1S/C7H8N4O3/c1-10-3-4(8-6(10)13)9-7(14)11(2)5(3)12/h1-2H3,(H,8,13)(H,9,14) NOFNCLGCUJJPKU-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Imidazopyrimidines (CHEMONTID:0001797) Purines and purine derivatives (CHEMONTID:0000245) Xanthines (CHEMONTID:0000247) NA (NA) +0400_00300 C9H9NO4 2.7971781 C1=CC=C(C=C1)C(=O)NC(C(=O)O)O InChI=1S/C9H9NO4/c11-7(10-8(12)9(13)14)6-4-2-1-3-5-6/h1-5,8,12H,(H,10,11)(H,13,14) GCWCVCCEIQXUQU-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Benzoic acids and derivatives (CHEMONTID:0000176) Benzamides (CHEMONTID:0000178) Hippuric acids and derivatives (CHEMONTID:0000179) +0400_00301 C7H8N4O2 2.7995767 CN1C=NC2=C1C(=O)N(C(=O)N2)C InChI=1S/C7H8N4O2/c1-10-3-8-5-4(10)6(12)11(2)7(13)9-5/h3H,1-2H3,(H,9,13) QUNWUDVFRNGTCO-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Imidazopyrimidines (CHEMONTID:0001797) Purines and purine derivatives (CHEMONTID:0000245) Xanthines (CHEMONTID:0000247) NA (NA) +0400_00302 C11H12N2O2 2.8110853 C1=CC=C2C(=C1)C(=CN2)CC(C(=O)O)N InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15) QIVBCDIJIAJPQS-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Indoles and derivatives (CHEMONTID:0000211) Indolyl carboxylic acids and derivatives (CHEMONTID:0001290) NA (NA) NA (NA) +0400_00303 C11H12N2O2 2.8124479 C1=CC=C2C(=C1)C(=CN2)CC(C(=O)O)N InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15) QIVBCDIJIAJPQS-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Indoles and derivatives (CHEMONTID:0000211) Indolyl carboxylic acids and derivatives (CHEMONTID:0001290) NA (NA) NA (NA) +0400_00304 C13H18O7 2.8162533 C1=CC=C(C(=C1)CO)OC2C(C(C(C(O2)CO)O)O)O InChI=1S/C13H18O7/c14-5-7-3-1-2-4-8(7)19-13-12(18)11(17)10(16)9(6-15)20-13/h1-4,9-18H,5-6H2 NGFMICBWJRZIBI-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbohydrates and carbohydrate conjugates (CHEMONTID:0000011) Glycosyl compounds (CHEMONTID:0002105) Phenolic glycosides (CHEMONTID:0004165) +0400_00305 C10H12N2 2.8169182 C1=CC=C2C(=C1)C(=CN2)CCN InChI=1S/C10H12N2/c11-6-5-8-7-12-10-4-2-1-3-9(8)10/h1-4,7,12H,5-6,11H2 APJYDQYYACXCRM-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Indoles and derivatives (CHEMONTID:0000211) Tryptamines and derivatives (CHEMONTID:0000183) NA (NA) NA (NA) +0400_00306 C6H6O2 2.8275327 C1=CC(=CC=C1O)O InChI=1S/C6H6O2/c7-5-1-2-6(8)4-3-5/h1-4,7-8H QIGBRXMKCJKVMJ-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Phenols (CHEMONTID:0000134) Benzenediols (CHEMONTID:0001286) Hydroquinones (CHEMONTID:0000136) NA (NA) +0400_00307 C6H10O4 2.8286675 C(CCC(=O)O)CC(=O)O InChI=1S/C6H10O4/c7-5(8)3-1-2-4-6(9)10/h1-4H2,(H,7,8)(H,9,10) WNLRTRBMVRJNCN-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Fatty Acyls (CHEMONTID:0003909) Fatty acids and conjugates (CHEMONTID:0000262) Medium-chain fatty acids (CHEMONTID:0003086) NA (NA) +0400_00308 C15H14O6 2.8448614 C1C(C(OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)O InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2 PFTAWBLQPZVEMU-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Flavonoids (CHEMONTID:0000334) Flavans (CHEMONTID:0000337) Flavan-3-ols (CHEMONTID:0003012) Catechins (CHEMONTID:0001584) +0400_00309 C11H15N5O3S 2.8468257 CSCC1C(C(C(O1)N2C=NC3=C(N=CN=C32)N)O)O InChI=1S/C11H15N5O3S/c1-20-2-5-7(17)8(18)11(19-5)16-4-15-6-9(12)13-3-14-10(6)16/h3-5,7-8,11,17-18H,2H2,1H3,(H2,12,13,14) WUUGFSXJNOTRMR-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Nucleosides, nucleotides, and analogues (CHEMONTID:0000289) 5'-deoxyribonucleosides (CHEMONTID:0004502) 5'-deoxy-5'-thionucleosides (CHEMONTID:0004503) NA (NA) NA (NA) +0400_00310 C9H10O4 2.8653602 C1=CC(=CC=C1CC(C(=O)O)O)O InChI=1S/C9H10O4/c10-7-3-1-6(2-4-7)5-8(11)9(12)13/h1-4,8,10-11H,5H2,(H,12,13) JVGVDSSUAVXRDY-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Phenylpropanoic acids (CHEMONTID:0002551) NA (NA) NA (NA) NA (NA) +0400_00311 C8H8O2 2.8680297 C1=CC=C(C=C1)CC(=O)O InChI=1S/C8H8O2/c9-8(10)6-7-4-2-1-3-5-7/h1-5H,6H2,(H,9,10) WLJVXDMOQOGPHL-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) NA (NA) NA (NA) NA (NA) +0400_00312 C11H14N2 2.8726186 CNCCC1=CNC2=CC=CC=C21 InChI=1S/C11H14N2/c1-12-7-6-9-8-13-11-5-3-2-4-10(9)11/h2-5,8,12-13H,6-7H2,1H3 NCIKQJBVUNUXLW-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Indoles and derivatives (CHEMONTID:0000211) Tryptamines and derivatives (CHEMONTID:0000183) NA (NA) NA (NA) +0400_00313 C5H10O3 2.8736542 CCC(C)(C(=O)O)O InChI=1S/C5H10O3/c1-3-5(2,8)4(6)7/h8H,3H2,1-2H3,(H,6,7) MBIQENSCDNJOIY-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Fatty Acyls (CHEMONTID:0003909) Fatty acids and conjugates (CHEMONTID:0000262) Hydroxy fatty acids (CHEMONTID:0000341) NA (NA) +0400_00314 C11H13NO4 2.8871717 CC(=O)NC(CC1=CC=C(C=C1)O)C(=O)O InChI=1S/C11H13NO4/c1-7(13)12-10(11(15)16)6-8-2-4-9(14)5-3-8/h2-5,10,14H,6H2,1H3,(H,12,13)(H,15,16) CAHKINHBCWCHCF-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0400_00315 C8H7NO 2.8974498 C1=CC2=C(C=CN2)C=C1O InChI=1S/C8H7NO/c10-7-1-2-8-6(5-7)3-4-9-8/h1-5,9-10H LMIQERWZRIFWNZ-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Indoles and derivatives (CHEMONTID:0000211) Hydroxyindoles (CHEMONTID:0004162) NA (NA) NA (NA) +0400_00316 C7H8N4O2 2.8978977 CN1C2=C(C(=O)N(C1=O)C)NC=N2 InChI=1S/C7H8N4O2/c1-10-5-4(8-3-9-5)6(12)11(2)7(10)13/h3H,1-2H3,(H,8,9) ZFXYFBGIUFBOJW-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Imidazopyrimidines (CHEMONTID:0001797) Purines and purine derivatives (CHEMONTID:0000245) Xanthines (CHEMONTID:0000247) NA (NA) +0400_00317 C7H11NO3 2.9006365 CC=C(C)C(=O)NCC(=O)O InChI=1S/C7H11NO3/c1-3-5(2)7(11)8-4-6(9)10/h3H,4H2,1-2H3,(H,8,11)(H,9,10) WRUSVQOKJIDBLP-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0400_00318 C7H6O3 2.9133303 C1=CC(=C(C=C1C=O)O)O InChI=1S/C7H6O3/c8-4-5-1-2-6(9)7(10)3-5/h1-4,9-10H IBGBGRVKPALMCQ-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbonyl compounds (CHEMONTID:0001831) Aldehydes (CHEMONTID:0000124) Aryl-aldehydes (CHEMONTID:0003213) +0400_00319 C10H9NO3 2.9242809 C1=CC2=C(C=C1O)C(=CN2)CC(=O)O InChI=1S/C10H9NO3/c12-7-1-2-9-8(4-7)6(5-11-9)3-10(13)14/h1-2,4-5,11-12H,3H2,(H,13,14) DUUGKQCEGZLZNO-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Indoles and derivatives (CHEMONTID:0000211) Indolyl carboxylic acids and derivatives (CHEMONTID:0001290) Indole-3-acetic acid derivatives (CHEMONTID:0001252) NA (NA) +0400_00320 C13H16N2O5 2.9466831 C1=CC=C(C=C1)CC(C(=O)O)NC(=O)C(CC(=O)O)N InChI=1S/C13H16N2O5/c14-9(7-11(16)17)12(18)15-10(13(19)20)6-8-4-2-1-3-5-8/h1-5,9-10H,6-7,14H2,(H,15,18)(H,16,17)(H,19,20) YZQCXOFQZKCETR-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Peptides (CHEMONTID:0000348) Dipeptides (CHEMONTID:0004830) +0400_00321 C8H9NO 2.9474896 C1CC2=C(C=CN2)C(=O)C1 InChI=1S/C8H9NO/c10-8-3-1-2-7-6(8)4-5-9-7/h4-5,9H,1-3H2 KASJZXHXXNEULX-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Indoles and derivatives (CHEMONTID:0000211) NA (NA) NA (NA) NA (NA) +0400_00322 C6H10O4 2.967765 CC(CCC(=O)O)C(=O)O InChI=1S/C6H10O4/c1-4(6(9)10)2-3-5(7)8/h4H,2-3H2,1H3,(H,7,8)(H,9,10) AQYCMVICBNBXNA-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Fatty Acyls (CHEMONTID:0003909) Fatty acids and conjugates (CHEMONTID:0000262) Branched fatty acids (CHEMONTID:0000338) Methyl-branched fatty acids (CHEMONTID:0003544) +0400_00323 C7H13NO3 2.9740977 CCC(C)C(=O)NCC(=O)O InChI=1S/C7H13NO3/c1-3-5(2)7(11)8-4-6(9)10/h5H,3-4H2,1-2H3,(H,8,11)(H,9,10) HOACIBQKYRHBOW-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0400_00324 C14H15NO7 2.976551 C1=CC=C2C(=C1)C(=CN2)OC3C(C(C(C(O3)C(=O)O)O)O)O InChI=1S/C14H15NO7/c16-9-10(17)12(13(19)20)22-14(11(9)18)21-8-5-15-7-4-2-1-3-6(7)8/h1-5,9-12,14-18H,(H,19,20) KUYNOZVWCFXSNE-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbohydrates and carbohydrate conjugates (CHEMONTID:0000011) Sugar acids and derivatives (CHEMONTID:0000215) Glucuronic acid derivatives (CHEMONTID:0002094) +0400_00325 C7H13NO3S 2.9771112 CC(=O)NC(CCSC)C(=O)O InChI=1S/C7H13NO3S/c1-5(9)8-6(7(10)11)3-4-12-2/h6H,3-4H2,1-2H3,(H,8,9)(H,10,11) XUYPXLNMDZIRQH-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0400_00326 C8H10N4O3 2.9986366 CN1C2=C(NC1=O)N(C(=O)N(C2=O)C)C InChI=1S/C8H10N4O3/c1-10-4-5(9-7(10)14)11(2)8(15)12(3)6(4)13/h1-3H3,(H,9,14) BYXCFUMGEBZDDI-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Imidazopyrimidines (CHEMONTID:0001797) Purines and purine derivatives (CHEMONTID:0000245) Xanthines (CHEMONTID:0000247) NA (NA) +0400_00327 C7H8O3S 2.9989783 CC1=CC=C(C=C1)S(=O)(=O)O InChI=1S/C7H8O3S/c1-6-2-4-7(5-3-6)11(8,9)10/h2-5H,1H3,(H,8,9,10) JOXIMZWYDAKGHI-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Benzenesulfonic acids and derivatives (CHEMONTID:0000032) p-Methylbenzenesulfonates (CHEMONTID:0003278) NA (NA) +0400_00328 C19H19N7O6 3.0054171 C1=CC(=CC=C1C(=O)NC(CCC(=O)O)C(=O)O)NCC2=CN=C3C(=N2)C(=O)NC(=N3)N InChI=1S/C19H19N7O6/c20-19-25-15-14(17(30)26-19)23-11(8-22-15)7-21-10-3-1-9(2-4-10)16(29)24-12(18(31)32)5-6-13(27)28/h1-4,8,12,21H,5-7H2,(H,24,29)(H,27,28)(H,31,32)(H3,20,22,25,26,30) OVBPIULPVIDEAO-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Pteridines and derivatives (CHEMONTID:0000109) Pterins and derivatives (CHEMONTID:0000110) Pteroic acids and derivatives (CHEMONTID:0001228) Folic acids and derivatives (CHEMONTID:0000255) +0400_00329 C12H14N2O2 3.0069323 CC(=O)NCCC1=CNC2=C1C=C(C=C2)O InChI=1S/C12H14N2O2/c1-8(15)13-5-4-9-7-14-12-3-2-10(16)6-11(9)12/h2-3,6-7,14,16H,4-5H2,1H3,(H,13,15) MVAWJSIDNICKHF-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Indoles and derivatives (CHEMONTID:0000211) Hydroxyindoles (CHEMONTID:0004162) NA (NA) NA (NA) +0400_00330 C6H10O4 3.0183227 CC(CC(=O)O)CC(=O)O InChI=1S/C6H10O4/c1-4(2-5(7)8)3-6(9)10/h4H,2-3H2,1H3,(H,7,8)(H,9,10) XJMMNTGIMDZPMU-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Fatty Acyls (CHEMONTID:0003909) Fatty acids and conjugates (CHEMONTID:0000262) Branched fatty acids (CHEMONTID:0000338) Methyl-branched fatty acids (CHEMONTID:0003544) +0400_00331 C16H18O9 3.0304438 C1C(C(C(CC1(C(=O)O)O)OC(=O)C=CC2=CC(=C(C=C2)O)O)O)O InChI=1S/C16H18O9/c17-9-3-1-8(5-10(9)18)2-4-13(20)25-12-7-16(24,15(22)23)6-11(19)14(12)21/h1-5,11-12,14,17-19,21,24H,6-7H2,(H,22,23) CWVRJTMFETXNAD-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Alcohols and polyols (CHEMONTID:0000129) Cyclic alcohols and derivatives (CHEMONTID:0001292) Cyclitols and derivatives (CHEMONTID:0002509) +0400_00332 C7H7NO3 3.0356362 C1=CC=C(C(=C1)C(=O)NO)O InChI=1S/C7H7NO3/c9-6-4-2-1-3-5(6)7(10)8-11/h1-4,9,11H,(H,8,10) HBROZNQEVUILML-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Benzoic acids and derivatives (CHEMONTID:0000176) Hydroxybenzoic acid derivatives (CHEMONTID:0001248) Salicylic acid and derivatives (CHEMONTID:0000487) +0400_00333 C10H7NO4 3.0371173 C1=CC2=C(C(=C1)O)NC(=CC2=O)C(=O)O InChI=1S/C10H7NO4/c12-7-3-1-2-5-8(13)4-6(10(14)15)11-9(5)7/h1-4,12H,(H,11,13)(H,14,15) FBZONXHGGPHHIY-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Quinolines and derivatives (CHEMONTID:0001253) Quinoline carboxylic acids (CHEMONTID:0002552) NA (NA) NA (NA) +0400_00334 C6H8O4 3.0659942 CC(=CC(=O)O)CC(=O)O InChI=1S/C6H8O4/c1-4(2-5(7)8)3-6(9)10/h2H,3H2,1H3,(H,7,8)(H,9,10) WKRBKYFIJPGYQC-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Fatty Acyls (CHEMONTID:0003909) Fatty acids and conjugates (CHEMONTID:0000262) Branched fatty acids (CHEMONTID:0000338) Methyl-branched fatty acids (CHEMONTID:0003544) +0400_00335 C7H13NO3 3.0748931 CC(C)CC(=O)NCC(=O)O InChI=1S/C7H13NO3/c1-5(2)3-6(9)8-4-7(10)11/h5H,3-4H2,1-2H3,(H,8,9)(H,10,11) ZRQXMKMBBMNNQC-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0400_00336 C7H6O3 3.1028889 C1=CC(=CC=C1C(=O)O)O InChI=1S/C7H6O3/c8-6-3-1-5(2-4-6)7(9)10/h1-4,8H,(H,9,10) FJKROLUGYXJWQN-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Benzoic acids and derivatives (CHEMONTID:0000176) Hydroxybenzoic acid derivatives (CHEMONTID:0001248) NA (NA) +0400_00337 C17H22N2O 3.1395578 CC(C1=CC=CC=C1)(C2=CC=CC=N2)OCCN(C)C InChI=1S/C17H22N2O/c1-17(20-14-13-19(2)3,15-9-5-4-6-10-15)16-11-7-8-12-18-16/h4-12H,13-14H2,1-3H3 HCFDWZZGGLSKEP-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Benzylethers (CHEMONTID:0002542) NA (NA) NA (NA) +0400_00338 C11H17NO3 3.1425507 CC(C(C1=C(C=CC(=C1)OC)OC)O)N InChI=1S/C11H17NO3/c1-7(12)11(13)9-6-8(14-2)4-5-10(9)15-3/h4-7,11,13H,12H2,1-3H3 WJAJPNHVVFWKKL-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Methoxybenzenes (CHEMONTID:0004113) Dimethoxybenzenes (CHEMONTID:0004111) NA (NA) +0400_00339 C10H7NO3 3.1791622 C1=CC=C2C(=C1)C(=O)C=C(N2)C(=O)O InChI=1S/C10H7NO3/c12-9-5-8(10(13)14)11-7-4-2-1-3-6(7)9/h1-5H,(H,11,12)(H,13,14) HCZHHEIFKROPDY-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Quinolines and derivatives (CHEMONTID:0001253) Quinoline carboxylic acids (CHEMONTID:0002552) NA (NA) NA (NA) +0400_00340 C10H7NO2 3.2120519 C1=CC=C2C(=C1)C=CC(=N2)C(=O)O InChI=1S/C10H7NO2/c12-10(13)9-6-5-7-3-1-2-4-8(7)11-9/h1-6H,(H,12,13) LOAUVZALPPNFOQ-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Quinolines and derivatives (CHEMONTID:0001253) Quinoline carboxylic acids (CHEMONTID:0002552) NA (NA) NA (NA) +0400_00341 C17H23NO3 3.2208853 CN1C2CCC1CC(C2)OC(=O)C(CO)C3=CC=CC=C3 InChI=1S/C17H23NO3/c1-18-13-7-8-14(18)10-15(9-13)21-17(20)16(11-19)12-5-3-2-4-6-12/h2-6,13-16,19H,7-11H2,1H3 RKUNBYITZUJHSG-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Alkaloids and derivatives (CHEMONTID:0000279) Tropane alkaloids (CHEMONTID:0000492) NA (NA) NA (NA) NA (NA) +0400_00342 C9H9NO3 3.2244295 [2H]C1=C(C(=C(C(=C1[2H])[2H])C(=O)NCC(=O)O)[2H])[2H] InChI=1S/C9H9NO3/c11-8(12)6-10-9(13)7-4-2-1-3-5-7/h1-5H,6H2,(H,10,13)(H,11,12)/i1D,2D,3D,4D,5D QIAFMBKCNZACKA-RALIUCGRSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Benzoic acids and derivatives (CHEMONTID:0000176) Benzamides (CHEMONTID:0000178) Hippuric acids and derivatives (CHEMONTID:0000179) +0400_00343 C21H31N3O5 3.2247238 C1CC(N(C1)C(=O)C(CCCCN)NC(CCC2=CC=CC=C2)C(=O)O)C(=O)O InChI=1S/C21H31N3O5/c22-13-5-4-9-16(19(25)24-14-6-10-18(24)21(28)29)23-17(20(26)27)12-11-15-7-2-1-3-8-15/h1-3,7-8,16-18,23H,4-6,9-14,22H2,(H,26,27)(H,28,29) RLAWWYSOJDYHDC-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Peptides (CHEMONTID:0000348) Dipeptides (CHEMONTID:0004830) +0400_00344 C9H9NO3 3.2259633 C1=CC=C(C=C1)C(=O)NCC(=O)O InChI=1S/C9H9NO3/c11-8(12)6-10-9(13)7-4-2-1-3-5-7/h1-5H,6H2,(H,10,13)(H,11,12) QIAFMBKCNZACKA-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Benzoic acids and derivatives (CHEMONTID:0000176) Benzamides (CHEMONTID:0000178) Hippuric acids and derivatives (CHEMONTID:0000179) +0400_00345 C8H10N4O2 3.2271192 CN1C=NC2=C1C(=O)N(C(=O)N2C)C InChI=1S/C8H10N4O2/c1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2/h4H,1-3H3 RYYVLZVUVIJVGH-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Imidazopyrimidines (CHEMONTID:0001797) Purines and purine derivatives (CHEMONTID:0000245) Xanthines (CHEMONTID:0000247) NA (NA) +0400_00346 C8H8O3 3.2298726 C1=CC(=CC=C1CC(=O)O)O InChI=1S/C8H8O3/c9-7-3-1-6(2-4-7)5-8(10)11/h1-4,9H,5H2,(H,10,11) XQXPVVBIMDBYFF-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Phenols (CHEMONTID:0000134) 1-hydroxy-2-unsubstituted benzenoids (CHEMONTID:0004646) NA (NA) NA (NA) +0400_00347 C7H7NO2 3.2327022 COC(=O)C1=CN=CC=C1 InChI=1S/C7H7NO2/c1-10-7(9)6-3-2-4-8-5-6/h2-5H,1H3 YNBADRVTZLEFNH-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Pyridines and derivatives (CHEMONTID:0000089) Pyridinecarboxylic acids and derivatives (CHEMONTID:0001322) Pyridinecarboxylic acids (CHEMONTID:0002414) NA (NA) +0400_00348 C8H6O3 3.2381087 C1=CC=C(C(=C1)C=O)C(=O)O InChI=1S/C8H6O3/c9-5-6-3-1-2-4-7(6)8(10)11/h1-5H,(H,10,11) DYNFCHNNOHNJFG-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Benzoic acids and derivatives (CHEMONTID:0000176) Benzoic acids (CHEMONTID:0002565) NA (NA) +0400_00349 C15H14O6 3.2541573 C1C(C(OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)O InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2 PFTAWBLQPZVEMU-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Flavonoids (CHEMONTID:0000334) Flavans (CHEMONTID:0000337) Flavan-3-ols (CHEMONTID:0003012) Catechins (CHEMONTID:0001584) +0400_00350 C13H16N2O4 3.2707305 C1=CC=C(C=C1)CC(=O)NC(CCC(=O)N)C(=O)O InChI=1S/C13H16N2O4/c14-11(16)7-6-10(13(18)19)15-12(17)8-9-4-2-1-3-5-9/h1-5,10H,6-8H2,(H2,14,16)(H,15,17)(H,18,19) JFLIEFSWGNOPJJ-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0400_00351 C9H8O4 3.287108 C1=CC(=C(C=C1C=CC(=O)O)O)O InChI=1S/C9H8O4/c10-7-3-1-6(5-8(7)11)2-4-9(12)13/h1-5,10-11H,(H,12,13) QAIPRVGONGVQAS-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Cinnamic acids and derivatives (CHEMONTID:0000476) Hydroxycinnamic acids and derivatives (CHEMONTID:0001391) Hydroxycinnamic acids (CHEMONTID:0002503) NA (NA) +0400_00352 C9H8O4 3.298166 C1=CC(=C(C=C1C=CC(=O)O)O)O InChI=1S/C9H8O4/c10-7-3-1-6(5-8(7)11)2-4-9(12)13/h1-5,10-11H,(H,12,13) QAIPRVGONGVQAS-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Cinnamic acids and derivatives (CHEMONTID:0000476) Hydroxycinnamic acids and derivatives (CHEMONTID:0001391) Hydroxycinnamic acids (CHEMONTID:0002503) NA (NA) +0400_00353 C7H10O4 3.3007572 CC(=O)CC(=O)CCC(=O)O InChI=1S/C7H10O4/c1-5(8)4-6(9)2-3-7(10)11/h2-4H2,1H3,(H,10,11) WYEPBHZLDUPIOD-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Keto acids and derivatives (CHEMONTID:0000389) Medium-chain keto acids and derivatives (CHEMONTID:0001415) NA (NA) NA (NA) +0400_00354 C8H6O4 3.321438 C1=CC=C(C(=C1)C(=O)O)C(=O)O InChI=1S/C8H6O4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-4H,(H,9,10)(H,11,12) XNGIFLGASWRNHJ-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Benzoic acids and derivatives (CHEMONTID:0000176) Benzoic acids (CHEMONTID:0002565) NA (NA) +0400_00355 C6H10O2 3.3312709 CCC1CCC(=O)O1 InChI=1S/C6H10O2/c1-2-5-3-4-6(7)8-5/h5H,2-4H2,1H3 JBFHTYHTHYHCDJ-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Lactones (CHEMONTID:0000050) Gamma butyrolactones (CHEMONTID:0001245) NA (NA) NA (NA) +0400_00356 C8H8O4 3.3345074 COC1=C(C=CC(=C1)C(=O)O)O InChI=1S/C8H8O4/c1-12-7-4-5(8(10)11)2-3-6(7)9/h2-4,9H,1H3,(H,10,11) WKOLLVMJNQIZCI-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Benzoic acids and derivatives (CHEMONTID:0000176) Methoxybenzoic acids and derivatives (CHEMONTID:0002344) M-methoxybenzoic acids and derivatives (CHEMONTID:0002347) +0400_00357 C9H10N2 3.3367632 CC1=CC2=C(C=C1C)N=CN2 InChI=1S/C9H10N2/c1-6-3-8-9(4-7(6)2)11-5-10-8/h3-5H,1-2H3,(H,10,11) LJUQGASMPRMWIW-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Benzimidazoles (CHEMONTID:0000294) NA (NA) NA (NA) NA (NA) +0400_00358 C10H17NO5 3.3462236 C(CCCC(=O)O)CCC(=O)NCC(=O)O InChI=1S/C10H17NO5/c12-8(11-7-10(15)16)5-3-1-2-4-6-9(13)14/h1-7H2,(H,11,12)(H,13,14)(H,15,16) HXATVKDSYDWTCX-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0400_00359 C7H12O5 3.3511931 CC(C)C(CC(=O)O)(C(=O)O)O InChI=1S/C7H12O5/c1-4(2)7(12,6(10)11)3-5(8)9/h4,12H,3H2,1-2H3,(H,8,9)(H,10,11) BITYXLXUCSKTJS-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Fatty Acyls (CHEMONTID:0003909) Fatty acids and conjugates (CHEMONTID:0000262) Hydroxy fatty acids (CHEMONTID:0000341) NA (NA) +0400_00360 C5H4O3 3.3546843 C1=COC=C1C(=O)O InChI=1S/C5H4O3/c6-5(7)4-1-2-8-3-4/h1-3H,(H,6,7) IHCCAYCGZOLTEU-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Furans (CHEMONTID:0000076) Furoic acid and derivatives (CHEMONTID:0004758) Furoic acids (CHEMONTID:0001448) NA (NA) +0400_00361 C17H20N2O2 3.3635476 CCN(CC1=CC=NC=C1)C(=O)C(CO)C2=CC=CC=C2 InChI=1S/C17H20N2O2/c1-2-19(12-14-8-10-18-11-9-14)17(21)16(13-20)15-6-4-3-5-7-15/h3-11,16,20H,2,12-13H2,1H3 BGDKAVGWHJFAGW-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Phenylacetamides (CHEMONTID:0002363) NA (NA) NA (NA) +0400_00362 C10H17N3O6S 3.3651842 C(CC(=O)NC(CS)C(=O)NCC(=O)O)C(C(=O)O)N InChI=1S/C10H17N3O6S/c11-5(10(18)19)1-2-7(14)13-6(4-20)9(17)12-3-8(15)16/h5-6,20H,1-4,11H2,(H,12,17)(H,13,14)(H,15,16)(H,18,19) RWSXRVCMGQZWBV-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Peptides (CHEMONTID:0000348) Oligopeptides (CHEMONTID:0004831) +0400_00363 C8H9NO 3.3827042 C1=CC=C(C=C1)CC(=O)N InChI=1S/C8H9NO/c9-8(10)6-7-4-2-1-3-5-7/h1-5H,6H2,(H2,9,10) LSBDFXRDZJMBSC-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Phenylacetamides (CHEMONTID:0002363) NA (NA) NA (NA) +0400_00364 C7H11NO2 3.3904724 CCC1(CC(=O)NC1=O)C InChI=1S/C7H11NO2/c1-3-7(2)4-5(9)8-6(7)10/h3-4H2,1-2H3,(H,8,9,10) HAPOVYFOVVWLRS-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Pyrrolidines (CHEMONTID:0000218) Pyrrolidones (CHEMONTID:0001158) Pyrrolidine-2-ones (CHEMONTID:0003031) NA (NA) +0400_00365 C7H6O2 3.3910048 C1=CC(=CC=C1C=O)O InChI=1S/C7H6O2/c8-5-6-1-3-7(9)4-2-6/h1-5,9H RGHHSNMVTDWUBI-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbonyl compounds (CHEMONTID:0001831) Aldehydes (CHEMONTID:0000124) Aryl-aldehydes (CHEMONTID:0003213) +0400_00366 C10H16N2O3S 3.415991 C1C2C(C(S1)CCCCC(=O)O)NC(=O)N2 InChI=1S/C10H16N2O3S/c13-8(14)4-2-1-3-7-9-6(5-16-7)11-10(15)12-9/h6-7,9H,1-5H2,(H,13,14)(H2,11,12,15) YBJHBAHKTGYVGT-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Biotin and derivatives (CHEMONTID:0000244) NA (NA) NA (NA) NA (NA) +0400_00367 C9H10O4 3.4175701 COC1=C(C=CC(=C1)CC(=O)O)O InChI=1S/C9H10O4/c1-13-8-4-6(5-9(11)12)2-3-7(8)10/h2-4,10H,5H2,1H3,(H,11,12) QRMZSPFSDQBLIX-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Phenols (CHEMONTID:0000134) Methoxyphenols (CHEMONTID:0000190) NA (NA) NA (NA) +0400_00368 C6H6N4S 3.4260833 CSC1=NC=NC2=C1NC=N2 InChI=1S/C6H6N4S/c1-11-6-4-5(8-2-7-4)9-3-10-6/h2-3H,1H3,(H,7,8,9,10) UIJIQXGRFSPYQW-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Imidazopyrimidines (CHEMONTID:0001797) Purines and purine derivatives (CHEMONTID:0000245) 6-thiopurines (CHEMONTID:0003453) NA (NA) +0400_00369 C9H10O5 3.433755 COC1=CC(=CC(=C1O)OC)C(=O)O InChI=1S/C9H10O5/c1-13-6-3-5(9(11)12)4-7(14-2)8(6)10/h3-4,10H,1-2H3,(H,11,12) JMSVCTWVEWCHDZ-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Benzoic acids and derivatives (CHEMONTID:0000176) Hydroxybenzoic acid derivatives (CHEMONTID:0001248) Gallic acid and derivatives (CHEMONTID:0001251) +0400_00370 C16H19N3O4S 3.4505911 CC1(C(N2C(S1)C(C2=O)NC(=O)C(C3=CC=CC=C3)N)C(=O)O)C InChI=1S/C16H19N3O4S/c1-16(2)11(15(22)23)19-13(21)10(14(19)24-16)18-12(20)9(17)8-6-4-3-5-7-8/h3-7,9-11,14H,17H2,1-2H3,(H,18,20)(H,22,23) AVKUERGKIZMTKX-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0400_00371 C7H12O4 3.4551041 CC(CCC(=O)O)CC(=O)O InChI=1S/C7H12O4/c1-5(4-7(10)11)2-3-6(8)9/h5H,2-4H2,1H3,(H,8,9)(H,10,11) SYEOWUNSTUDKGM-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Fatty Acyls (CHEMONTID:0003909) Fatty acids and conjugates (CHEMONTID:0000262) Medium-chain fatty acids (CHEMONTID:0003086) NA (NA) +0400_00372 C7H12O4 3.4645169 C(CCC(=O)O)CCC(=O)O InChI=1S/C7H12O4/c8-6(9)4-2-1-3-5-7(10)11/h1-5H2,(H,8,9)(H,10,11) WLJVNTCWHIRURA-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Fatty Acyls (CHEMONTID:0003909) Fatty acids and conjugates (CHEMONTID:0000262) Medium-chain fatty acids (CHEMONTID:0003086) NA (NA) +0400_00373 C7H6O3 3.471433 C1=CC(=CC(=C1)O)C(=O)O InChI=1S/C7H6O3/c8-6-3-1-2-5(4-6)7(9)10/h1-4,8H,(H,9,10) IJFXRHURBJZNAO-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Benzoic acids and derivatives (CHEMONTID:0000176) Hydroxybenzoic acid derivatives (CHEMONTID:0001248) NA (NA) +0400_00374 C10H11NO3 3.4851658 C1=CC=C(C=C1)CC(=O)NCC(=O)O InChI=1S/C10H11NO3/c12-9(11-7-10(13)14)6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,11,12)(H,13,14) UTYVDVLMYQPLQB-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0400_00375 C10H17N 3.488355 C1C2CC3CC1CC(C2)(C3)N InChI=1S/C10H17N/c11-10-4-7-1-8(5-10)3-9(2-7)6-10/h7-9H,1-6,11H2 DKNWSYNQZKUICI-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic nitrogen compounds (CHEMONTID:0004707) Organonitrogen compounds (CHEMONTID:0000278) Amines (CHEMONTID:0002449) Primary amines (CHEMONTID:0002450) Monoalkylamines (CHEMONTID:0000469) +0400_00376 C7H8O2 3.4901447 CC1=CC(=C(C=C1)O)O InChI=1S/C7H8O2/c1-5-2-3-6(8)7(9)4-5/h2-4,8-9H,1H3 ZBCATMYQYDCTIZ-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Phenols (CHEMONTID:0000134) Benzenediols (CHEMONTID:0001286) Catechols (CHEMONTID:0000135) NA (NA) +0400_00377 C17H20N4O6 3.4971713 CC1=CC2=C(C=C1C)N(C3=NC(=O)NC(=O)C3=N2)CC(C(C(CO)O)O)O InChI=1S/C17H20N4O6/c1-7-3-9-10(4-8(7)2)21(5-11(23)14(25)12(24)6-22)15-13(18-9)16(26)20-17(27)19-15/h3-4,11-12,14,22-25H,5-6H2,1-2H3,(H,20,26,27) AUNGANRZJHBGPY-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Pteridines and derivatives (CHEMONTID:0000109) Alloxazines and isoalloxazines (CHEMONTID:0000384) Flavins (CHEMONTID:0001249) NA (NA) +0400_00378 C10H10N2O 3.5214713 C1=CC=C2C(=C1)C(=CN2)CC(=O)N InChI=1S/C10H10N2O/c11-10(13)5-7-6-12-9-4-2-1-3-8(7)9/h1-4,6,12H,5H2,(H2,11,13) ZOAMBXDOGPRZLP-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Indoles and derivatives (CHEMONTID:0000211) Indoles (CHEMONTID:0002497) 3-alkylindoles (CHEMONTID:0004196) NA (NA) +0400_00379 C7H7NO2 3.5584558 C1=CC=C(C(=C1)C(=O)N)O InChI=1S/C7H7NO2/c8-7(10)5-3-1-2-4-6(5)9/h1-4,9H,(H2,8,10) SKZKKFZAGNVIMN-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Phenols (CHEMONTID:0000134) 1-hydroxy-4-unsubstituted benzenoids (CHEMONTID:0004647) NA (NA) NA (NA) +0400_00380 C14H18N2O5 3.5590861 COC(=O)C(CC1=CC=CC=C1)NC(=O)C(CC(=O)O)N InChI=1S/C14H18N2O5/c1-21-14(20)11(7-9-5-3-2-4-6-9)16-13(19)10(15)8-12(17)18/h2-6,10-11H,7-8,15H2,1H3,(H,16,19)(H,17,18) IAOZJIPTCAWIRG-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Peptides (CHEMONTID:0000348) NA (NA) +0400_00381 C6H12O3 3.5622704 CCC(CC)(C(=O)O)O InChI=1S/C6H12O3/c1-3-6(9,4-2)5(7)8/h9H,3-4H2,1-2H3,(H,7,8) LXVSANCQXSSLPA-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Fatty Acyls (CHEMONTID:0003909) Fatty acids and conjugates (CHEMONTID:0000262) Hydroxy fatty acids (CHEMONTID:0000341) NA (NA) +0400_00382 C10H11NO3 3.564671 CC1=CC=CC=C1C(=O)NCC(=O)O InChI=1S/C10H11NO3/c1-7-4-2-3-5-8(7)10(14)11-6-9(12)13/h2-5H,6H2,1H3,(H,11,14)(H,12,13) YOEBAVRJHRCKRE-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Benzoic acids and derivatives (CHEMONTID:0000176) Benzamides (CHEMONTID:0000178) Hippuric acids and derivatives (CHEMONTID:0000179) +0400_00383 C16H12O6 3.6162639 COC1=C(C=C(C=C1)C2=C(C(=O)C3=C(O2)C=C(C=C3)O)O)O InChI=1S/C16H12O6/c1-21-12-5-2-8(6-11(12)18)16-15(20)14(19)10-4-3-9(17)7-13(10)22-16/h2-7,17-18,20H,1H3 QVYSSMFEUBQBEU-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Flavonoids (CHEMONTID:0000334) Flavones (CHEMONTID:0001615) Flavonols (CHEMONTID:0001136) NA (NA) +0400_00384 C7H8O3 3.6275353 CCC1=C(C(=O)C=CO1)O InChI=1S/C7H8O3/c1-2-6-7(9)5(8)3-4-10-6/h3-4,9H,2H2,1H3 YIKYNHJUKRTCJL-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Pyrans (CHEMONTID:0000086) Pyranones and derivatives (CHEMONTID:0000481) NA (NA) NA (NA) +0400_00385 C8H8O4 3.640715 C1=CC(=CC=C1C(C(=O)O)O)O InChI=1S/C8H8O4/c9-6-3-1-5(2-4-6)7(10)8(11)12/h1-4,7,9-10H,(H,11,12) YHXHKYRQLYQUIH-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Phenols (CHEMONTID:0000134) 1-hydroxy-2-unsubstituted benzenoids (CHEMONTID:0004646) NA (NA) NA (NA) +0400_00386 C9H10O4 3.6455146 COC1=C(C(=CC=C1)OC)C(=O)O InChI=1S/C9H10O4/c1-12-6-4-3-5-7(13-2)8(6)9(10)11/h3-5H,1-2H3,(H,10,11) MBIZFBDREVRUHY-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Benzoic acids and derivatives (CHEMONTID:0000176) Methoxybenzoic acids and derivatives (CHEMONTID:0002344) O-methoxybenzoic acids and derivatives (CHEMONTID:0002345) +0400_00387 C7H7NO2 3.6472189 C1=CC=C(C(=C1)C(=O)O)N InChI=1S/C7H7NO2/c8-6-4-2-1-3-5(6)7(9)10/h1-4H,8H2,(H,9,10) RWZYAGGXGHYGMB-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Benzoic acids and derivatives (CHEMONTID:0000176) Aminobenzoic acids and derivatives (CHEMONTID:0000281) Aminobenzoic acids (CHEMONTID:0002948) +0400_00388 C8H9NO 3.6650812 C1=CC=C(C=C1)CNC=O InChI=1S/C8H9NO/c10-7-9-6-8-4-2-1-3-5-8/h1-5,7H,6H2,(H,9,10) IIBOGKHTXBPGEI-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) NA (NA) NA (NA) NA (NA) +0400_00389 C9H10O3 3.7021357 C1=CC=C(C=C1)CC(C(=O)O)O InChI=1S/C9H10O3/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8,10H,6H2,(H,11,12) VOXXWSYKYCBWHO-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Phenylpropanoic acids (CHEMONTID:0002551) NA (NA) NA (NA) NA (NA) +0400_00390 C9H8O3 3.7629304 C1=CC(=CC=C1C=CC(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12) NGSWKAQJJWESNS-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Cinnamic acids and derivatives (CHEMONTID:0000476) Hydroxycinnamic acids and derivatives (CHEMONTID:0001391) Hydroxycinnamic acids (CHEMONTID:0002503) NA (NA) +0400_00391 C8H7NO 3.7629534 C1C2=CC=CC=C2NC1=O InChI=1S/C8H7NO/c10-8-5-6-3-1-2-4-7(6)9-8/h1-4H,5H2,(H,9,10) JYGFTBXVXVMTGB-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Indoles and derivatives (CHEMONTID:0000211) Indolines (CHEMONTID:0001146) NA (NA) NA (NA) +0400_00392 C13H16N2O2 3.8207232 CCOC(=O)C(CC1=CNC2=CC=CC=C21)N InChI=1S/C13H16N2O2/c1-2-17-13(16)11(14)7-9-8-15-12-6-4-3-5-10(9)12/h3-6,8,11,15H,2,7,14H2,1H3 DABYEOZXRSTEGL-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0400_00393 C9H10O3 3.8423436 CC(C1=CC=C(C=C1)O)C(=O)O InChI=1S/C9H10O3/c1-6(9(11)12)7-2-4-8(10)5-3-7/h2-6,10H,1H3,(H,11,12) ZHMMPVANGNPCBW-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Phenylpropanoic acids (CHEMONTID:0002551) NA (NA) NA (NA) NA (NA) +0400_00394 C8H7NO 3.846806 C1=CC=C2C(=C1)C(=CN2)O InChI=1S/C8H7NO/c10-8-5-9-7-4-2-1-3-6(7)8/h1-5,9-10H PCKPVGOLPKLUHR-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Indoles and derivatives (CHEMONTID:0000211) Hydroxyindoles (CHEMONTID:0004162) NA (NA) NA (NA) +0400_00395 C10H10O4 3.8716479 COC1=C(C=CC(=C1)C=CC(=O)O)O InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13) KSEBMYQBYZTDHS-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Cinnamic acids and derivatives (CHEMONTID:0000476) Hydroxycinnamic acids and derivatives (CHEMONTID:0001391) Hydroxycinnamic acids (CHEMONTID:0002503) NA (NA) +0400_00396 C10H18N2O3 3.8832181 CC1C(NC(=O)N1)CCCCCC(=O)O InChI=1S/C10H18N2O3/c1-7-8(12-10(15)11-7)5-3-2-4-6-9(13)14/h7-8H,2-6H2,1H3,(H,13,14)(H2,11,12,15) AUTOLBMXDDTRRT-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Azoles (CHEMONTID:0000436) Imidazoles (CHEMONTID:0000078) Substituted imidazoles (CHEMONTID:0002310) Imidazolyl carboxylic acids and derivatives (CHEMONTID:0001227) +0400_00397 C8H15NO3 3.8986267 CC(C)CC(C(=O)O)NC(=O)C InChI=1S/C8H15NO3/c1-5(2)4-7(8(11)12)9-6(3)10/h5,7H,4H2,1-3H3,(H,9,10)(H,11,12) WXNXCEHXYPACJF-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0400_00398 C11H11NO3 3.9341443 C1=CC=C2C(=C1)C(=CN2)CC(C(=O)O)O InChI=1S/C11H11NO3/c13-10(11(14)15)5-7-6-12-9-4-2-1-3-8(7)9/h1-4,6,10,12-13H,5H2,(H,14,15) XGILAAMKEQUXLS-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Indoles and derivatives (CHEMONTID:0000211) Indolyl carboxylic acids and derivatives (CHEMONTID:0001290) NA (NA) NA (NA) +0400_00399 C6H12O3 3.9361005 CC(C)CC(C(=O)O)O InChI=1S/C6H12O3/c1-4(2)3-5(7)6(8)9/h4-5,7H,3H2,1-2H3,(H,8,9) LVRFTAZAXQPQHI-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Fatty Acyls (CHEMONTID:0003909) Fatty acids and conjugates (CHEMONTID:0000262) Hydroxy fatty acids (CHEMONTID:0000341) NA (NA) +0400_00400 C10H13N5 3.9396032 CC(=CCNC1=NC=NC2=C1NC=N2)C InChI=1S/C10H13N5/c1-7(2)3-4-11-9-8-10(13-5-12-8)15-6-14-9/h3,5-6H,4H2,1-2H3,(H2,11,12,13,14,15) HYVABZIGRDEKCD-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Imidazopyrimidines (CHEMONTID:0001797) Purines and purine derivatives (CHEMONTID:0000245) 6-aminopurines (CHEMONTID:0002987) 6-alkylaminopurines (CHEMONTID:0003454) +0400_00401 C13H14N2O3 3.9584573 CC(=O)NC(CC1=CNC2=CC=CC=C21)C(=O)O InChI=1S/C13H14N2O3/c1-8(16)15-12(13(17)18)6-9-7-14-11-5-3-2-4-10(9)11/h2-5,7,12,14H,6H2,1H3,(H,15,16)(H,17,18) DZTHIGRZJZPRDV-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0400_00402 C13H14N2O3 3.9624454 CC(=O)NC(CC1=CNC2=CC=CC=C21)C(=O)O InChI=1S/C13H14N2O3/c1-8(16)15-12(13(17)18)6-9-7-14-11-5-3-2-4-10(9)11/h2-5,7,12,14H,6H2,1H3,(H,15,16)(H,17,18) DZTHIGRZJZPRDV-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0400_00403 C11H13NO3 3.9944111 CC(=O)NC(CC1=CC=CC=C1)C(=O)O InChI=1S/C11H13NO3/c1-8(13)12-10(11(14)15)7-9-5-3-2-4-6-9/h2-6,10H,7H2,1H3,(H,12,13)(H,14,15) CBQJSKKFNMDLON-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0400_00404 C13H14N2O3 4.0039262 CC(C(=O)O)NC(=O)CC1=CNC2=CC=CC=C21 InChI=1S/C13H14N2O3/c1-8(13(17)18)15-12(16)6-9-7-14-11-5-3-2-4-10(9)11/h2-5,7-8,14H,6H2,1H3,(H,15,16)(H,17,18) FBDCJLXTUCMFLF-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0400_00405 C13H16N2O2 4.0498017 CC(=O)NCCC1=CNC2=C1C=C(C=C2)OC InChI=1S/C13H16N2O2/c1-9(16)14-6-5-10-8-15-13-4-3-11(17-2)7-12(10)13/h3-4,7-8,15H,5-6H2,1-2H3,(H,14,16) DRLFMBDRBRZALE-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Indoles and derivatives (CHEMONTID:0000211) Indoles (CHEMONTID:0002497) 3-alkylindoles (CHEMONTID:0004196) NA (NA) +0400_00406 C8H15NO3 4.0807671 CCCCCC(=O)NCC(=O)O InChI=1S/C8H15NO3/c1-2-3-4-5-7(10)9-6-8(11)12/h2-6H2,1H3,(H,9,10)(H,11,12) UPCKIPHSXMXJOX-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0400_00407 C9H7NO2 4.0843504 C1=CC=C2C(=C1)C(=CN2)C(=O)O InChI=1S/C9H7NO2/c11-9(12)7-5-10-8-4-2-1-3-6(7)8/h1-5,10H,(H,11,12) KMAKOBLIOCQGJP-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Indoles and derivatives (CHEMONTID:0000211) Indolecarboxylic acids and derivatives (CHEMONTID:0002013) NA (NA) NA (NA) +0400_00408 C11H11NO3 4.0884332 COC1=CC2=C(C=C1)NC=C2CC(=O)O InChI=1S/C11H11NO3/c1-15-8-2-3-10-9(5-8)7(6-12-10)4-11(13)14/h2-3,5-6,12H,4H2,1H3,(H,13,14) COCNDHOPIHDTHK-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Indoles and derivatives (CHEMONTID:0000211) Indolyl carboxylic acids and derivatives (CHEMONTID:0001290) Indole-3-acetic acid derivatives (CHEMONTID:0001252) NA (NA) +0400_00409 C8H8O3 4.0919674 CC(=O)C1=C(C=C(C=C1)O)O InChI=1S/C8H8O3/c1-5(9)7-3-2-6(10)4-8(7)11/h2-4,10-11H,1H3 SULYEHHGGXARJS-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbonyl compounds (CHEMONTID:0001831) Ketones (CHEMONTID:0000118) Aryl ketones (CHEMONTID:0003670) +0400_00410 C8H10O3 4.1329621 COC1=CC(=CC(=C1)O)OC InChI=1S/C8H10O3/c1-10-7-3-6(9)4-8(5-7)11-2/h3-5,9H,1-2H3 XQDNFAMOIPNVES-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Phenols (CHEMONTID:0000134) Methoxyphenols (CHEMONTID:0000190) NA (NA) NA (NA) +0400_00411 C14H12O3 4.1508658 C1=CC(=CC=C1C=CC2=CC(=CC(=C2)O)O)O InChI=1S/C14H12O3/c15-12-5-3-10(4-6-12)1-2-11-7-13(16)9-14(17)8-11/h1-9,15-17H LUKBXSAWLPMMSZ-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Stilbenes (CHEMONTID:0000253) NA (NA) NA (NA) NA (NA) +0400_00412 C6H5NO3 4.17794 C1=CC(=CC=C1[N+](=O)[O-])O InChI=1S/C6H5NO3/c8-6-3-1-5(2-4-6)7(9)10/h1-4,8H BTJIUGUIPKRLHP-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Phenols (CHEMONTID:0000134) Nitrophenols (CHEMONTID:0000141) NA (NA) NA (NA) +0400_00413 C11H11NO3 4.1801859 C1=CC=C(C=C1)C=CC(=O)NCC(=O)O InChI=1S/C11H11NO3/c13-10(12-8-11(14)15)7-6-9-4-2-1-3-5-9/h1-7H,8H2,(H,12,13)(H,14,15) YAADMLWHGMUGQL-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0400_00414 C9H6O2 4.1937368 C1=CC=C2C(=C1)C=CC(=O)O2 InChI=1S/C9H6O2/c10-9-6-5-7-3-1-2-4-8(7)11-9/h1-6H ZYGHJZDHTFUPRJ-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Coumarins and derivatives (CHEMONTID:0000145) NA (NA) NA (NA) NA (NA) +0400_00415 C10H9NO2 4.2097332 C1=CC=C2C(=C1)C(=CN2)CC(=O)O InChI=1S/C10H9NO2/c12-10(13)5-7-6-11-9-4-2-1-3-8(7)9/h1-4,6,11H,5H2,(H,12,13) SEOVTRFCIGRIMH-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Indoles and derivatives (CHEMONTID:0000211) Indolyl carboxylic acids and derivatives (CHEMONTID:0001290) Indole-3-acetic acid derivatives (CHEMONTID:0001252) NA (NA) +0400_00416 C10H11NO 4.2245595 C1=CC=C2C(=C1)C(=CN2)CCO InChI=1S/C10H11NO/c12-6-5-8-7-11-10-4-2-1-3-9(8)10/h1-4,7,11-12H,5-6H2 MBBOMCVGYCRMEA-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Indoles and derivatives (CHEMONTID:0000211) Indoles (CHEMONTID:0002497) 3-alkylindoles (CHEMONTID:0004196) NA (NA) +0400_00417 C10H9NO2 4.2248575 [2H]C1=C(C(=C2C(=C1[2H])C(=C(N2)[2H])CC(=O)O)[2H])[2H] InChI=1S/C10H9NO2/c12-10(13)5-7-6-11-9-4-2-1-3-8(7)9/h1-4,6,11H,5H2,(H,12,13)/i1D,2D,3D,4D,6D SEOVTRFCIGRIMH-SNOLXCFTSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Indoles and derivatives (CHEMONTID:0000211) Indolyl carboxylic acids and derivatives (CHEMONTID:0001290) Indole-3-acetic acid derivatives (CHEMONTID:0001252) NA (NA) +0400_00418 C15H10O8 4.2726535 C1=C(C=C(C(=C1O)O)O)C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O InChI=1S/C15H10O8/c16-6-3-7(17)11-10(4-6)23-15(14(22)13(11)21)5-1-8(18)12(20)9(19)2-5/h1-4,16-20,22H IKMDFBPHZNJCSN-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Flavonoids (CHEMONTID:0000334) Flavones (CHEMONTID:0001615) Flavonols (CHEMONTID:0001136) NA (NA) +0400_00419 C10H12O5 4.2960453 CCCOC(=O)C1=CC(=C(C(=C1)O)O)O InChI=1S/C10H12O5/c1-2-3-15-10(14)6-4-7(11)9(13)8(12)5-6/h4-5,11-13H,2-3H2,1H3 ZTHYODDOHIVTJV-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Benzoic acids and derivatives (CHEMONTID:0000176) Hydroxybenzoic acid derivatives (CHEMONTID:0001248) Gallic acid and derivatives (CHEMONTID:0001251) +0400_00420 C7H12O4 4.3184333 CCOC(=O)CC(=O)OCC InChI=1S/C7H12O4/c1-3-10-6(8)5-7(9)11-4-2/h3-5H2,1-2H3 IYXGSMUGOJNHAZ-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Dicarboxylic acids and derivatives (CHEMONTID:0000346) NA (NA) NA (NA) +0400_00421 C16H21NO2 4.3267018 CC(C)NCC(COC1=CC=CC2=CC=CC=C21)O InChI=1S/C16H21NO2/c1-12(2)17-10-14(18)11-19-16-9-5-7-13-6-3-4-8-15(13)16/h3-9,12,14,17-18H,10-11H2,1-2H3 AQHHHDLHHXJYJD-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Naphthalenes (CHEMONTID:0000023) NA (NA) NA (NA) NA (NA) +0400_00422 C9H10O4 4.360249 COC1=C(C=CC(=C1)C(=O)OC)O InChI=1S/C9H10O4/c1-12-8-5-6(9(11)13-2)3-4-7(8)10/h3-5,10H,1-2H3 BVWTXUYLKBHMOX-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Benzoic acids and derivatives (CHEMONTID:0000176) Methoxybenzoic acids and derivatives (CHEMONTID:0002344) M-methoxybenzoic acids and derivatives (CHEMONTID:0002347) +0400_00423 C17H21NO 4.3731172 CN(C)CCOC(C1=CC=CC=C1)C2=CC=CC=C2 InChI=1S/C17H21NO/c1-18(2)13-14-19-17(15-9-5-3-6-10-15)16-11-7-4-8-12-16/h3-12,17H,13-14H2,1-2H3 ZZVUWRFHKOJYTH-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Diphenylmethanes (CHEMONTID:0000369) NA (NA) NA (NA) +0400_00424 C9H8O3 4.383005 C1=CC(=CC(=C1)O)C=CC(=O)O InChI=1S/C9H8O3/c10-8-3-1-2-7(6-8)4-5-9(11)12/h1-6,10H,(H,11,12) KKSDGJDHHZEWEP-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Cinnamic acids and derivatives (CHEMONTID:0000476) Hydroxycinnamic acids and derivatives (CHEMONTID:0001391) Hydroxycinnamic acids (CHEMONTID:0002503) NA (NA) +0400_00425 C9H6O2 4.3935935 C1=CC=C(C=C1)C#CC(=O)O InChI=1S/C9H6O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,(H,10,11) XNERWVPQCYSMLC-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) NA (NA) NA (NA) NA (NA) +0400_00426 C9H11NO2 4.4008918 CCOC(=O)C1=CC=C(C=C1)N InChI=1S/C9H11NO2/c1-2-12-9(11)7-3-5-8(10)6-4-7/h3-6H,2,10H2,1H3 BLFLLBZGZJTVJG-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Benzoic acids and derivatives (CHEMONTID:0000176) Benzoic acid esters (CHEMONTID:0001350) NA (NA) +0400_00427 C17H19N3O3S 4.4154925 CC1=CN=C(C(=C1OC)C)CS(=O)C2=NC3=C(N2)C=C(C=C3)OC InChI=1S/C17H19N3O3S/c1-10-8-18-15(11(2)16(10)23-4)9-24(21)17-19-13-6-5-12(22-3)7-14(13)20-17/h5-8H,9H2,1-4H3,(H,19,20) SUBDBMMJDZJVOS-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Benzimidazoles (CHEMONTID:0000294) Sulfinylbenzimidazoles (CHEMONTID:0001891) NA (NA) NA (NA) +0400_00428 C12H21N 4.4218849 CC12CC3CC(C1)(CC(C3)(C2)N)C InChI=1S/C12H21N/c1-10-3-9-4-11(2,6-10)8-12(13,5-9)7-10/h9H,3-8,13H2,1-2H3 BUGYDGFZZOZRHP-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic nitrogen compounds (CHEMONTID:0004707) Organonitrogen compounds (CHEMONTID:0000278) Amines (CHEMONTID:0002449) Primary amines (CHEMONTID:0002450) Monoalkylamines (CHEMONTID:0000469) +0400_00429 C9H9NO 4.4291662 CC1C2=CC=CC=C2NC1=O InChI=1S/C9H9NO/c1-6-7-4-2-3-5-8(7)10-9(6)11/h2-6H,1H3,(H,10,11) BBZCPUCZKLTAJQ-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Indoles and derivatives (CHEMONTID:0000211) Indolines (CHEMONTID:0001146) NA (NA) NA (NA) +0400_00430 C16H28N2O4 4.4333826 CCC(CC)OC1C=C(CC(C1NC(=O)C)N)C(=O)OCC InChI=1S/C16H28N2O4/c1-5-12(6-2)22-14-9-11(16(20)21-7-3)8-13(17)15(14)18-10(4)19/h9,12-15H,5-8,17H2,1-4H3,(H,18,19) VSZGPKBBMSAYNT-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Gamma amino acids and derivatives (CHEMONTID:0001880) +0400_00431 C19H21NO 4.4392747 CN(C)CCC=C1C2=CC=CC=C2COC3=CC=CC=C31 InChI=1S/C19H21NO/c1-20(2)13-7-11-17-16-9-4-3-8-15(16)14-21-19-12-6-5-10-18(17)19/h3-6,8-12H,7,13-14H2,1-2H3 ODQWQRRAPPTVAG-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Benzoxepines (CHEMONTID:0001910) Dibenzoxepines (CHEMONTID:0001988) NA (NA) NA (NA) +0400_00432 C8H8O 4.4636139 C=CC1=CC=C(C=C1)O InChI=1S/C8H8O/c1-2-7-3-5-8(9)6-4-7/h2-6,9H,1H2 FUGYGGDSWSUORM-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Styrenes (CHEMONTID:0000037) NA (NA) NA (NA) +0400_00433 C12H24O11 4.4664744 C(C1C(C(C(C(O1)OC(C(CO)O)C(C(CO)O)O)O)O)O)O InChI=1S/C12H24O11/c13-1-4(16)7(18)11(5(17)2-14)23-12-10(21)9(20)8(19)6(3-15)22-12/h4-21H,1-3H2 VQHSOMBJVWLPSR-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Fatty Acyls (CHEMONTID:0003909) Fatty acyl glycosides (CHEMONTID:0001766) Fatty acyl glycosides of mono- and disaccharides (CHEMONTID:0003861) NA (NA) +0400_00434 C23H32N6O4S 4.4684405 CCCC1=NC(=C2N1N=C(NC2=O)C3=C(C=CC(=C3)S(=O)(=O)N4CCN(CC4)CC)OCC)C InChI=1S/C23H32N6O4S/c1-5-8-20-24-16(4)21-23(30)25-22(26-29(20)21)18-15-17(9-10-19(18)33-7-3)34(31,32)28-13-11-27(6-2)12-14-28/h9-10,15H,5-8,11-14H2,1-4H3,(H,25,26,30) SECKRCOLJRRGGV-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Benzenesulfonamides (CHEMONTID:0000031) NA (NA) NA (NA) +0400_00435 C8H8O4 4.4773573 COC1=CC(=C(C=C1)O)C(=O)O InChI=1S/C8H8O4/c1-12-5-2-3-7(9)6(4-5)8(10)11/h2-4,9H,1H3,(H,10,11) IZZIWIAOVZOBLF-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Benzoic acids and derivatives (CHEMONTID:0000176) Methoxybenzoic acids and derivatives (CHEMONTID:0002344) M-methoxybenzoic acids and derivatives (CHEMONTID:0002347) +0400_00436 C16H22O11 4.4981694 CC(=O)OCC1C(C(C(C(O1)OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C InChI=1S/C16H22O11/c1-7(17)22-6-12-13(23-8(2)18)14(24-9(3)19)15(25-10(4)20)16(27-12)26-11(5)21/h12-16H,6H2,1-5H3 LPTITAGPBXDDGR-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Pentacarboxylic acids and derivatives (CHEMONTID:0002995) NA (NA) NA (NA) +0400_00437 C12H10N4O2 4.5016948 CC1=CC2=C(C=C1C)N=C3C(=N2)C(=O)NC(=O)N3 InChI=1S/C12H10N4O2/c1-5-3-7-8(4-6(5)2)14-10-9(13-7)11(17)16-12(18)15-10/h3-4H,1-2H3,(H2,14,15,16,17,18) ZJTJUVIJVLLGSP-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Pteridines and derivatives (CHEMONTID:0000109) Alloxazines and isoalloxazines (CHEMONTID:0000384) Flavins (CHEMONTID:0001249) NA (NA) +0400_00438 C22H26N2O4S 4.5272895 CC(=O)OC1C(SC2=CC=CC=C2N(C1=O)CCN(C)C)C3=CC=C(C=C3)OC InChI=1S/C22H26N2O4S/c1-15(25)28-20-21(16-9-11-17(27-4)12-10-16)29-19-8-6-5-7-18(19)24(22(20)26)14-13-23(2)3/h5-12,20-21H,13-14H2,1-4H3 HSUGRBWQSSZJOP-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Benzothiazepines (CHEMONTID:0000317) NA (NA) NA (NA) NA (NA) +0400_00439 C27H38N2O4 4.5438768 CC(C)C(CCCN(C)CCC1=CC(=C(C=C1)OC)OC)(C#N)C2=CC(=C(C=C2)OC)OC InChI=1S/C27H38N2O4/c1-20(2)27(19-28,22-10-12-24(31-5)26(18-22)33-7)14-8-15-29(3)16-13-21-9-11-23(30-4)25(17-21)32-6/h9-12,17-18,20H,8,13-16H2,1-7H3 SGTNSNPWRIOYBX-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Phenylbutylamines (CHEMONTID:0000014) NA (NA) NA (NA) +0400_00440 C9H14O5 4.5574725 CCOC(=O)C(C)C(=O)C(=O)OCC InChI=1S/C9H14O5/c1-4-13-8(11)6(3)7(10)9(12)14-5-2/h6H,4-5H2,1-3H3 OQOCQBJWOCRPQY-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Keto acids and derivatives (CHEMONTID:0000389) Beta-keto acids and derivatives (CHEMONTID:0001114) NA (NA) NA (NA) +0400_00441 C9H16O4 4.5602264 C(CCCC(=O)O)CCCC(=O)O InChI=1S/C9H16O4/c10-8(11)6-4-2-1-3-5-7-9(12)13/h1-7H2,(H,10,11)(H,12,13) BDJRBEYXGGNYIS-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Fatty Acyls (CHEMONTID:0003909) Fatty acids and conjugates (CHEMONTID:0000262) Medium-chain fatty acids (CHEMONTID:0003086) NA (NA) +0400_00442 C11H9NO2 4.5912973 C1=CC=C2C(=C1)C(=CN2)C=CC(=O)O InChI=1S/C11H9NO2/c13-11(14)6-5-8-7-12-10-4-2-1-3-9(8)10/h1-7,12H,(H,13,14) PLVPPLCLBIEYEA-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Indoles and derivatives (CHEMONTID:0000211) Indoles (CHEMONTID:0002497) NA (NA) NA (NA) +0400_00443 C26H29N3O6 4.5984881 CC1=C(C(C(=C(N1)C)C(=O)OCCN(C)CC2=CC=CC=C2)C3=CC(=CC=C3)[N+](=O)[O-])C(=O)OC InChI=1S/C26H29N3O6/c1-17-22(25(30)34-4)24(20-11-8-12-21(15-20)29(32)33)23(18(2)27-17)26(31)35-14-13-28(3)16-19-9-6-5-7-10-19/h5-12,15,24,27H,13-14,16H2,1-4H3 ZBBHBTPTTSWHBA-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Pyridines and derivatives (CHEMONTID:0000089) Hydropyridines (CHEMONTID:0002224) Dihydropyridines (CHEMONTID:0000367) Dihydropyridinecarboxylic acids and derivatives (CHEMONTID:0001562) +0400_00444 C8H15NOS2 4.6034822 C1CSSC1CCCCC(=O)N InChI=1S/C8H15NOS2/c9-8(10)4-2-1-3-7-5-6-11-12-7/h7H,1-6H2,(H2,9,10) FCCDDURTIIUXBY-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Dithiolanes (CHEMONTID:0000484) Lipoamides (CHEMONTID:0001154) NA (NA) NA (NA) +0400_00445 C8H14O4 4.6129439 CCOC(=O)CCC(=O)OCC InChI=1S/C8H14O4/c1-3-11-7(9)5-6-8(10)12-4-2/h3-6H2,1-2H3 DKMROQRQHGEIOW-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Fatty Acyls (CHEMONTID:0003909) Fatty acid esters (CHEMONTID:0000324) NA (NA) NA (NA) +0400_00446 C18H24O3 4.6146436 CC12CCC3C(C1CC(C2O)O)CCC4=C3C=CC(=C4)O InChI=1S/C18H24O3/c1-18-7-6-13-12-5-3-11(19)8-10(12)2-4-14(13)15(18)9-16(20)17(18)21/h3,5,8,13-17,19-21H,2,4,6-7,9H2,1H3 PROQIPRRNZUXQM-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Steroids and steroid derivatives (CHEMONTID:0000258) Estrane steroids (CHEMONTID:0001466) Estrogens and derivatives (CHEMONTID:0003570) NA (NA) +0400_00447 C11H11NO2 4.6259391 C1=CC=C2C(=C1)C(=CN2)CCC(=O)O InChI=1S/C11H11NO2/c13-11(14)6-5-8-7-12-10-4-2-1-3-9(8)10/h1-4,7,12H,5-6H2,(H,13,14) GOLXRNDWAUTYKT-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Indoles and derivatives (CHEMONTID:0000211) Indolyl carboxylic acids and derivatives (CHEMONTID:0001290) NA (NA) NA (NA) +0400_00448 C15H29NO4 4.6498443 CCCCCCCC(=O)OC(CC(=O)[O-])C[N+](C)(C)C InChI=1S/C15H29NO4/c1-5-6-7-8-9-10-15(19)20-13(11-14(17)18)12-16(2,3)4/h13H,5-12H2,1-4H3 CXTATJFJDMJMIY-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Fatty Acyls (CHEMONTID:0003909) Fatty acid esters (CHEMONTID:0000324) Acyl carnitines (CHEMONTID:0001095) NA (NA) +0400_00449 C19H32N2O5 4.6582819 CCCC(C(=O)OCC)NC(C)C(=O)N1C2CCCCC2CC1C(=O)O InChI=1S/C19H32N2O5/c1-4-8-14(19(25)26-5-2)20-12(3)17(22)21-15-10-7-6-9-13(15)11-16(21)18(23)24/h12-16,20H,4-11H2,1-3H3,(H,23,24) IPVQLZZIHOAWMC-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Peptides (CHEMONTID:0000348) Dipeptides (CHEMONTID:0004830) +0400_00450 C8H7N 4.7018102 C1=CC=C2C(=C1)C=CN2 InChI=1S/C8H7N/c1-2-4-8-7(3-1)5-6-9-8/h1-6,9H SIKJAQJRHWYJAI-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Indoles and derivatives (CHEMONTID:0000211) Indoles (CHEMONTID:0002497) NA (NA) NA (NA) +0400_00451 C17H21NO 4.7188829 CC1=CC=CC=C1OC(CCNC)C2=CC=CC=C2 InChI=1S/C17H21NO/c1-14-8-6-7-11-16(14)19-17(12-13-18-2)15-9-4-3-5-10-15/h3-11,17-18H,12-13H2,1-2H3 VHGCDTVCOLNTBX-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Phenol ethers (CHEMONTID:0002341) NA (NA) NA (NA) NA (NA) +0400_00452 C19H24N2 4.7707258 CN(C)CCCN1C2=CC=CC=C2CCC3=CC=CC=C31 InChI=1S/C19H24N2/c1-20(2)14-7-15-21-18-10-5-3-8-16(18)12-13-17-9-4-6-11-19(17)21/h3-6,8-11H,7,12-15H2,1-2H3 BCGWQEUPMDMJNV-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Benzazepines (CHEMONTID:0000293) Dibenzazepines (CHEMONTID:0000320) NA (NA) NA (NA) +0400_00453 C20H31NO 4.77473 C1CCC(CC1)C(CCN2CCCCC2)(C3=CC=CC=C3)O InChI=1S/C20H31NO/c22-20(18-10-4-1-5-11-18,19-12-6-2-7-13-19)14-17-21-15-8-3-9-16-21/h1,4-5,10-11,19,22H,2-3,6-9,12-17H2 HWHLPVGTWGOCJO-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic nitrogen compounds (CHEMONTID:0004707) Organonitrogen compounds (CHEMONTID:0000278) Amines (CHEMONTID:0002449) Aralkylamines (CHEMONTID:0003899) NA (NA) +0400_00454 C37H67NO13 4.8223925 CCC1C(C(C(C(=O)C(CC(C(C(C(C(C(=O)O1)C)OC2CC(C(C(O2)C)O)(C)OC)C)OC3C(C(CC(O3)C)N(C)C)O)(C)O)C)C)O)(C)O InChI=1S/C37H67NO13/c1-14-25-37(10,45)30(41)20(4)27(39)18(2)16-35(8,44)32(51-34-28(40)24(38(11)12)15-19(3)47-34)21(5)29(22(6)33(43)49-25)50-26-17-36(9,46-13)31(42)23(7)48-26/h18-26,28-32,34,40-42,44-45H,14-17H2,1-13H3 ULGZDMOVFRHVEP-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbohydrates and carbohydrate conjugates (CHEMONTID:0000011) Aminosaccharides (CHEMONTID:0003305) Aminoglycosides (CHEMONTID:0000282) +0400_00455 C11H11NO2 4.8456034 COC(=O)CC1=CNC2=CC=CC=C21 InChI=1S/C11H11NO2/c1-14-11(13)6-8-7-12-10-5-3-2-4-9(8)10/h2-5,7,12H,6H2,1H3 KTHADMDGDNYQRX-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Indoles and derivatives (CHEMONTID:0000211) Indolyl carboxylic acids and derivatives (CHEMONTID:0001290) Indole-3-acetic acid derivatives (CHEMONTID:0001252) NA (NA) +0400_00456 C20H23N 4.848747 CN(C)CCC=C1C2=CC=CC=C2CCC3=CC=CC=C31 InChI=1S/C20H23N/c1-21(2)15-7-12-20-18-10-5-3-8-16(18)13-14-17-9-4-6-11-19(17)20/h3-6,8-12H,7,13-15H2,1-2H3 KRMDCWKBEZIMAB-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Dibenzocycloheptenes (CHEMONTID:0000019) NA (NA) NA (NA) NA (NA) +0400_00457 C21H28O5 4.869607 CC12CCC(=O)C=C1CCC3C2C(=O)CC4(C3CCC4(C(=O)CO)O)C InChI=1S/C21H28O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h9,14-15,18,22,26H,3-8,10-11H2,1-2H3 MFYSYFVPBJMHGN-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Steroids and steroid derivatives (CHEMONTID:0000258) Hydroxysteroids (CHEMONTID:0001295) 21-hydroxysteroids (CHEMONTID:0003095) NA (NA) +0400_00458 C16H29N3O6S 4.8798841 CCCCCCSCC(C(=O)NCC(=O)O)NC(=O)CCC(C(=O)O)N InChI=1S/C16H29N3O6S/c1-2-3-4-5-8-26-10-12(15(23)18-9-14(21)22)19-13(20)7-6-11(17)16(24)25/h11-12H,2-10,17H2,1H3,(H,18,23)(H,19,20)(H,21,22)(H,24,25) HXJDWCWJDCOHDG-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Peptides (CHEMONTID:0000348) Oligopeptides (CHEMONTID:0004831) +0400_00459 C9H8O2 4.9186154 C1=CC=C(C=C1)C=CC(=O)O InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11) WBYWAXJHAXSJNI-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Cinnamic acids and derivatives (CHEMONTID:0000476) Cinnamic acids (CHEMONTID:0002504) NA (NA) NA (NA) +0400_00460 C12H13NO2 4.9221186 C1=CC=C2C(=C1)C(=CN2)CCCC(=O)O InChI=1S/C12H13NO2/c14-12(15)7-3-4-9-8-13-11-6-2-1-5-10(9)11/h1-2,5-6,8,13H,3-4,7H2,(H,14,15) JTEDVYBZBROSJT-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Indoles and derivatives (CHEMONTID:0000211) Indoles (CHEMONTID:0002497) 3-alkylindoles (CHEMONTID:0004196) NA (NA) +0400_00461 C10H18O4 4.9609664 C(CCCCC(=O)O)CCCC(=O)O InChI=1S/C10H18O4/c11-9(12)7-5-3-1-2-4-6-8-10(13)14/h1-8H2,(H,11,12)(H,13,14) CXMXRPHRNRROMY-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Fatty Acyls (CHEMONTID:0003909) Fatty acids and conjugates (CHEMONTID:0000262) Medium-chain fatty acids (CHEMONTID:0003086) NA (NA) +0400_00462 C11H14O2 5.0049953 C1=CC=C(C=C1)CCCCC(=O)O InChI=1S/C11H14O2/c12-11(13)9-5-4-8-10-6-2-1-3-7-10/h1-3,6-7H,4-5,8-9H2,(H,12,13) BYHDDXPKOZIZRV-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Fatty Acyls (CHEMONTID:0003909) Fatty acids and conjugates (CHEMONTID:0000262) Medium-chain fatty acids (CHEMONTID:0003086) NA (NA) +0400_00463 C10H10O2 5.0164603 COC1=CC=CC=C1C=CC=O InChI=1S/C10H10O2/c1-12-10-7-3-2-5-9(10)6-4-8-11/h2-8H,1H3 KKVZAVRSVHUSPL-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Cinnamaldehydes (CHEMONTID:0000029) NA (NA) NA (NA) NA (NA) +0400_00464 C21H30O5 5.0236442 CC12CCC(=O)C=C1CCC3C2C(CC4(C3CCC4(C(=O)CO)O)C)O InChI=1S/C21H30O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h9,14-16,18,22,24,26H,3-8,10-11H2,1-2H3 JYGXADMDTFJGBT-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Steroids and steroid derivatives (CHEMONTID:0000258) Hydroxysteroids (CHEMONTID:0001295) 21-hydroxysteroids (CHEMONTID:0003095) NA (NA) +0400_00465 C10H20O3 5.0632967 C(CCCCC(=O)O)CCCCO InChI=1S/C10H20O3/c11-9-7-5-3-1-2-4-6-8-10(12)13/h11H,1-9H2,(H,12,13) YJCJVMMDTBEITC-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Hydroxy acids and derivatives (CHEMONTID:0000472) Medium-chain hydroxy acids and derivatives (CHEMONTID:0000299) NA (NA) NA (NA) +0400_00466 C12H18N2O3S 5.1092847 CCCCNC(=O)NS(=O)(=O)C1=CC=C(C=C1)C InChI=1S/C12H18N2O3S/c1-3-4-9-13-12(15)14-18(16,17)11-7-5-10(2)6-8-11/h5-8H,3-4,9H2,1-2H3,(H2,13,14,15) JLRGJRBPOGGCBT-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Benzenesulfonamides (CHEMONTID:0000031) NA (NA) NA (NA) +0400_00467 C14H16N2O2 5.1379064 CCOC(=O)C1=CN=CN1C(C)C2=CC=CC=C2 InChI=1S/C14H16N2O2/c1-3-18-14(17)13-9-15-10-16(13)11(2)12-7-5-4-6-8-12/h4-11H,3H2,1-2H3 NPUKDXXFDDZOKR-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Azoles (CHEMONTID:0000436) Imidazoles (CHEMONTID:0000078) Substituted imidazoles (CHEMONTID:0002310) Carbonylimidazoles (CHEMONTID:0002529) +0400_00468 C8H16O3 5.1832033 CCCCCCC(C(=O)O)O InChI=1S/C8H16O3/c1-2-3-4-5-6-7(9)8(10)11/h7,9H,2-6H2,1H3,(H,10,11) JKRDADVRIYVCCY-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Fatty Acyls (CHEMONTID:0003909) Fatty acids and conjugates (CHEMONTID:0000262) Medium-chain fatty acids (CHEMONTID:0003086) NA (NA) +0400_00469 C21H26N2S2 5.1940878 CN1CCCCC1CCN2C3=CC=CC=C3SC4=C2C=C(C=C4)SC InChI=1S/C21H26N2S2/c1-22-13-6-5-7-16(22)12-14-23-18-8-3-4-9-20(18)25-21-11-10-17(24-2)15-19(21)23/h3-4,8-11,15-16H,5-7,12-14H2,1-2H3 KLBQZWRITKRQQV-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Benzothiazines (CHEMONTID:0000309) Phenothiazines (CHEMONTID:0000310) NA (NA) NA (NA) +0400_00470 C12H13NO2 5.2117638 CCOC(=O)CC1=CNC2=CC=CC=C21 InChI=1S/C12H13NO2/c1-2-15-12(14)7-9-8-13-11-6-4-3-5-10(9)11/h3-6,8,13H,2,7H2,1H3 HUDBDWIQSIGUDI-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Indoles and derivatives (CHEMONTID:0000211) Indolyl carboxylic acids and derivatives (CHEMONTID:0001290) Indole-3-acetic acid derivatives (CHEMONTID:0001252) NA (NA) +0400_00471 C10H19NO3 5.2158971 CCCCCCCC(=O)NCC(=O)O InChI=1S/C10H19NO3/c1-2-3-4-5-6-7-9(12)11-8-10(13)14/h2-8H2,1H3,(H,11,12)(H,13,14) SAVLIIGUQOSOEP-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0400_00472 C17H33NO4 5.2458166 CCCCCCCCCC(=O)OC(CC(=O)[O-])C[N+](C)(C)C InChI=1S/C17H33NO4/c1-5-6-7-8-9-10-11-12-17(21)22-15(13-16(19)20)14-18(2,3)4/h15H,5-14H2,1-4H3 LZOSYCMHQXPBFU-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Fatty Acyls (CHEMONTID:0003909) Fatty acid esters (CHEMONTID:0000324) Acyl carnitines (CHEMONTID:0001095) NA (NA) +0400_00473 C10H12O3 5.2475873 CCCOC(=O)C1=CC=C(C=C1)O InChI=1S/C10H12O3/c1-2-7-13-10(12)8-3-5-9(11)6-4-8/h3-6,11H,2,7H2,1H3 QELSKZZBTMNZEB-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Benzoic acids and derivatives (CHEMONTID:0000176) Benzoic acid esters (CHEMONTID:0001350) p-Hydroxybenzoic acid esters (CHEMONTID:0004701) +0400_00474 C17H18N2O6 5.2799077 CC1=C(C(C(=C(N1)C)C(=O)OC)C2=CC=CC=C2[N+](=O)[O-])C(=O)OC InChI=1S/C17H18N2O6/c1-9-13(16(20)24-3)15(14(10(2)18-9)17(21)25-4)11-7-5-6-8-12(11)19(22)23/h5-8,15,18H,1-4H3 HYIMSNHJOBLJNT-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Pyridines and derivatives (CHEMONTID:0000089) Hydropyridines (CHEMONTID:0002224) Dihydropyridines (CHEMONTID:0000367) Dihydropyridinecarboxylic acids and derivatives (CHEMONTID:0001562) +0400_00475 C8H8O3 5.2903502 CC1=C(C(=CC=C1)C(=O)O)O InChI=1S/C8H8O3/c1-5-3-2-4-6(7(5)9)8(10)11/h2-4,9H,1H3,(H,10,11) WHSXTWFYRGOBGO-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Benzoic acids and derivatives (CHEMONTID:0000176) Hydroxybenzoic acid derivatives (CHEMONTID:0001248) Salicylic acid and derivatives (CHEMONTID:0000487) +0400_00476 C21H30O4 5.3131685 CC12CCC(=O)C=C1CCC3C2C(CC4(C3CCC4C(=O)CO)C)O InChI=1S/C21H30O4/c1-20-8-7-13(23)9-12(20)3-4-14-15-5-6-16(18(25)11-22)21(15,2)10-17(24)19(14)20/h9,14-17,19,22,24H,3-8,10-11H2,1-2H3 OMFXVFTZEKFJBZ-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Steroids and steroid derivatives (CHEMONTID:0000258) Hydroxysteroids (CHEMONTID:0001295) 21-hydroxysteroids (CHEMONTID:0003095) NA (NA) +0400_00477 C23H32O6 5.3156671 CC(=O)OCC(=O)C1(CCC2C1(CC(C3C2CCC4=CC(=O)CCC34C)O)C)O InChI=1S/C23H32O6/c1-13(24)29-12-19(27)23(28)9-7-17-16-5-4-14-10-15(25)6-8-21(14,2)20(16)18(26)11-22(17,23)3/h10,16-18,20,26,28H,4-9,11-12H2,1-3H3 ALEXXDVDDISNDU-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Steroids and steroid derivatives (CHEMONTID:0000258) Pregnane steroids (CHEMONTID:0003569) Gluco/mineralocorticoids, progestogins and derivatives (CHEMONTID:0001468) NA (NA) +0400_00478 C21H30O4 5.3293303 CC12CCC(=O)C=C1CCC3C2CCC4(C3CCC4(C(=O)CO)O)C InChI=1S/C21H30O4/c1-19-8-5-14(23)11-13(19)3-4-15-16(19)6-9-20(2)17(15)7-10-21(20,25)18(24)12-22/h11,15-17,22,25H,3-10,12H2,1-2H3 WHBHBVVOGNECLV-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Steroids and steroid derivatives (CHEMONTID:0000258) Hydroxysteroids (CHEMONTID:0001295) 21-hydroxysteroids (CHEMONTID:0003095) NA (NA) +0400_00479 C15H14O4 5.3521946 CC1=C(C2=CC=CC=C2C(=C1)OC(=O)C)OC(=O)C InChI=1S/C15H14O4/c1-9-8-14(18-10(2)16)12-6-4-5-7-13(12)15(9)19-11(3)17/h4-8H,1-3H3 RYWSYCQQUDFMAU-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Naphthalenes (CHEMONTID:0000023) NA (NA) NA (NA) NA (NA) +0400_00480 C16H14O3 5.3733139 CC(C1=CC(=CC=C1)C(=O)C2=CC=CC=C2)C(=O)O InChI=1S/C16H14O3/c1-11(16(18)19)13-8-5-9-14(10-13)15(17)12-6-3-2-4-7-12/h2-11H,1H3,(H,18,19) DKYWVDODHFEZIM-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Benzophenones (CHEMONTID:0000120) NA (NA) NA (NA) diff --git a/processed_data/0400/0400_rtdata_isomeric_success.tsv b/processed_data/0400/0400_rtdata_isomeric_success.tsv new file mode 100644 index 000000000..df3de885d --- /dev/null +++ b/processed_data/0400/0400_rtdata_isomeric_success.tsv @@ -0,0 +1,481 @@ +id name formula rt smiles.std inchi.std inchikey.std classyfire.kingdom classyfire.superclass classyfire.class classyfire.subclass classyfire.level5 classyfire.level6 comment +0400_00001 C10H14N2 0.39175434 CN1CCC[C@H]1C2=CN=CC=C2 InChI=1S/C10H14N2/c1-12-7-3-5-10(12)9-4-2-6-11-8-9/h2,4,6,8,10H,3,5,7H2,1H3/t10-/m0/s1 SNICXCGAKADSCV-JTQLQIEISA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Pyridines and derivatives (CHEMONTID:0000089) Pyrrolidinylpyridines (CHEMONTID:0001975) NA (NA) NA (NA) +0400_00002 C10H26N4 0.56130287 C(CCNCCCN)CNCCCN InChI=1S/C10H26N4/c11-5-3-9-13-7-1-2-8-14-10-4-6-12/h13-14H,1-12H2 PFNFFQXMRSDOHW-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic nitrogen compounds (CHEMONTID:0004707) Organonitrogen compounds (CHEMONTID:0000278) Amines (CHEMONTID:0002449) Secondary amines (CHEMONTID:0002451) Dialkylamines (CHEMONTID:0002228) +0400_00003 C6H17N3 0.58307109 C(CN)CNCCCN InChI=1S/C6H17N3/c7-3-1-5-9-6-2-4-8/h9H,1-8H2 OTBHHUPVCYLGQO-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic nitrogen compounds (CHEMONTID:0004707) Organonitrogen compounds (CHEMONTID:0000278) Amines (CHEMONTID:0002449) Secondary amines (CHEMONTID:0002451) Dialkylamines (CHEMONTID:0002228) +0400_00004 C7H19N3 0.5848956 C(CCNCCCN)CN InChI=1S/C7H19N3/c8-4-1-2-6-10-7-3-5-9/h10H,1-9H2 ATHGHQPFGPMSJY-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic nitrogen compounds (CHEMONTID:0004707) Organonitrogen compounds (CHEMONTID:0000278) Amines (CHEMONTID:0002449) Secondary amines (CHEMONTID:0002451) Dialkylamines (CHEMONTID:0002228) +0400_00005 C12H28N4O 0.59349954 CC(=O)NCCCNCCCCNCCCN InChI=1S/C12H28N4O/c1-12(17)16-11-5-10-15-8-3-2-7-14-9-4-6-13/h14-15H,2-11,13H2,1H3,(H,16,17) GUNURVWAJRRUAV-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Carboxylic acid derivatives (CHEMONTID:0001093) Carboxylic acid amides (CHEMONTID:0000475) Acetamides (CHEMONTID:0003922) +0400_00006 C3H10N2 0.62011882 C(CN)CN InChI=1S/C3H10N2/c4-2-1-3-5/h1-5H2 XFNJVJPLKCPIBV-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic nitrogen compounds (CHEMONTID:0004707) Organonitrogen compounds (CHEMONTID:0000278) Amines (CHEMONTID:0002449) Primary amines (CHEMONTID:0002450) Monoalkylamines (CHEMONTID:0000469) +0400_00007 C5H9N3 0.62026959 C1=C(NC=N1)CCN InChI=1S/C5H9N3/c6-2-1-5-3-7-4-8-5/h3-4H,1-2,6H2,(H,7,8) NTYJJOPFIAHURM-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic nitrogen compounds (CHEMONTID:0004707) Organonitrogen compounds (CHEMONTID:0000278) Amines (CHEMONTID:0002449) Primary amines (CHEMONTID:0002450) 2-arylethylamines (CHEMONTID:0004253) +0400_00008 C4H12N2 0.62046147 C(CCN)CN InChI=1S/C4H12N2/c5-3-1-2-4-6/h1-6H2 KIDHWZJUCRJVML-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic nitrogen compounds (CHEMONTID:0004707) Organonitrogen compounds (CHEMONTID:0000278) Amines (CHEMONTID:0002449) Primary amines (CHEMONTID:0002450) Monoalkylamines (CHEMONTID:0000469) +0400_00009 C5H14N2 0.62432259 C(CCN)CCN InChI=1S/C5H14N2/c6-4-2-1-3-5-7/h1-7H2 VHRGRCVQAFMJIZ-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic nitrogen compounds (CHEMONTID:0004707) Organonitrogen compounds (CHEMONTID:0000278) Amines (CHEMONTID:0002449) Primary amines (CHEMONTID:0002450) Monoalkylamines (CHEMONTID:0000469) +0400_00010 C6H11N3 0.62758606 CN1C=NC=C1CCN InChI=1S/C6H11N3/c1-9-5-8-4-6(9)2-3-7/h4-5H,2-3,7H2,1H3 CPAGZVLINCPJEH-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic nitrogen compounds (CHEMONTID:0004707) Organonitrogen compounds (CHEMONTID:0000278) Amines (CHEMONTID:0002449) Primary amines (CHEMONTID:0002450) 2-arylethylamines (CHEMONTID:0004253) +0400_00011 C6H11N3O 0.63316239 C1=C(NC=N1)C[C@@H](CO)N InChI=1S/C6H11N3O/c7-5(3-10)1-6-2-8-4-9-6/h2,4-5,10H,1,3,7H2,(H,8,9)/t5-/m0/s1 ZQISRDCJNBUVMM-YFKPBYRVSA-N Organic compounds (CHEMONTID:0000000) Organic nitrogen compounds (CHEMONTID:0004707) Organonitrogen compounds (CHEMONTID:0000278) Amines (CHEMONTID:0002449) Aralkylamines (CHEMONTID:0003899) NA (NA) +0400_00012 C6H14N2O3 0.65603564 C(C[C@@H](C(=O)O)N)[C@H](CN)O InChI=1S/C6H14N2O3/c7-3-4(9)1-2-5(8)6(10)11/h4-5,9H,1-3,7-8H2,(H,10,11)/t4-,5+/m1/s1 YSMODUONRAFBET-UHNVWZDZSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0400_00013 C6H14N2O2 0.65774619 C(CCN)C[C@@H](C(=O)O)N InChI=1S/C6H14N2O2/c7-4-2-1-3-5(8)6(9)10/h5H,1-4,7-8H2,(H,9,10)/t5-/m0/s1 KDXKERNSBIXSRK-YFKPBYRVSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0400_00014 C5H12N2O2 0.6664916 C(C[C@@H](C(=O)O)N)CN InChI=1S/C5H12N2O2/c6-3-1-2-4(7)5(8)9/h4H,1-3,6-7H2,(H,8,9)/t4-/m0/s1 AHLPHDHHMVZTML-BYPYZUCNSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0400_00015 C3H8N2O2 0.66669279 C([C@@H](C(=O)O)N)N InChI=1S/C3H8N2O2/c4-1-2(5)3(6)7/h2H,1,4-5H2,(H,6,7)/t2-/m0/s1 PECYZEOJVXMISF-REOHCLBHSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0400_00016 C5H12N2O2 0.66849276 C(C[C@H](C(=O)O)N)CN InChI=1S/C5H12N2O2/c6-3-1-2-4(7)5(8)9/h4H,1-3,6-7H2,(H,8,9)/t4-/m1/s1 AHLPHDHHMVZTML-SCSAIBSYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0400_00017 C6H9N3O2 0.68026106 C1=C(NC=N1)C[C@@H](C(=O)O)N InChI=1S/C6H9N3O2/c7-5(6(10)11)1-4-2-8-3-9-4/h2-3,5H,1,7H2,(H,8,9)(H,10,11)/t5-/m0/s1 HNDVDQJCIGZPNO-YFKPBYRVSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0400_00018 C9H14N4O3 0.68378279 C1=C(NC=N1)C[C@@H](C(=O)O)NC(=O)CCN InChI=1S/C9H14N4O3/c10-2-1-8(14)13-7(9(15)16)3-6-4-11-5-12-6/h4-5,7H,1-3,10H2,(H,11,12)(H,13,14)(H,15,16)/t7-/m0/s1 CQOVPNPJLQNMDC-ZETCQYMHSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Peptidomimetics (CHEMONTID:0001813) Hybrid peptides (CHEMONTID:0002010) NA (NA) NA (NA) +0400_00019 C9H20N2O2 0.68449472 C[N+](C)(C)CCCC[C@@H](C(=O)[O-])N InChI=1S/C9H20N2O2/c1-11(2,3)7-5-4-6-8(10)9(12)13/h8H,4-7,10H2,1-3H3/t8-/m0/s1 MXNRLFUSFKVQSK-QMMMGPOBSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0400_00020 C7H11N3O2 0.68976066 CN1C=NC=C1C[C@@H](C(=O)O)N InChI=1S/C7H11N3O2/c1-10-4-9-3-5(10)2-6(8)7(11)12/h3-4,6H,2,8H2,1H3,(H,11,12)/t6-/m0/s1 JDHILDINMRGULE-LURJTMIESA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0400_00021 C6H13NO5 0.69173864 C([C@@H]1[C@@H]([C@@H]([C@H](C(O1)O)N)O)O)O InChI=1S/C6H13NO5/c7-3-5(10)4(9)2(1-8)12-6(3)11/h2-6,8-11H,1,7H2/t2-,3-,4+,5-,6?/m1/s1 MSWZFWKMSRAUBD-GASJEMHNSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbohydrates and carbohydrate conjugates (CHEMONTID:0000011) Monosaccharides (CHEMONTID:0001540) Hexoses (CHEMONTID:0001498) +0400_00022 C6H13NO5 0.69434739 C([C@@H]1[C@H]([C@@H]([C@H](C(O1)O)N)O)O)O InChI=1S/C6H13NO5/c7-3-5(10)4(9)2(1-8)12-6(3)11/h2-6,8-11H,1,7H2/t2-,3-,4-,5-,6?/m1/s1 MSWZFWKMSRAUBD-IVMDWMLBSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbohydrates and carbohydrate conjugates (CHEMONTID:0000011) Monosaccharides (CHEMONTID:0001540) Hexoses (CHEMONTID:0001498) +0400_00023 C6H13NO5 0.70121629 C([C@@H]1[C@H]([C@@H]([C@@H](C(O1)O)N)O)O)O InChI=1S/C6H13NO5/c7-3-5(10)4(9)2(1-8)12-6(3)11/h2-6,8-11H,1,7H2/t2-,3+,4-,5-,6?/m1/s1 MSWZFWKMSRAUBD-CBPJZXOFSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbohydrates and carbohydrate conjugates (CHEMONTID:0000011) Monosaccharides (CHEMONTID:0001540) Hexoses (CHEMONTID:0001498) +0400_00024 C6H14N4O2 0.70191382 C(C[C@@H](C(=O)O)N)CN=C(N)N InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/m0/s1 ODKSFYDXXFIFQN-BYPYZUCNSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0400_00025 C7H14N2O4 0.70257312 C(C[C@@H](C(=O)O)N)C[C@@H](C(=O)O)N InChI=1S/C7H14N2O4/c8-4(6(10)11)2-1-3-5(9)7(12)13/h4-5H,1-3,8-9H2,(H,10,11)(H,12,13)/t4-,5-/m0/s1 GMKMEZVLHJARHF-WHFBIAKZSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0400_00026 C5H10N2O3S 0.70568252 C([C@@H](C(=O)NCC(=O)O)N)S InChI=1S/C5H10N2O3S/c6-3(2-11)5(10)7-1-4(8)9/h3,11H,1-2,6H2,(H,7,10)(H,8,9)/t3-/m0/s1 ZUKPVRWZDMRIEO-VKHMYHEASA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Peptides (CHEMONTID:0000348) Dipeptides (CHEMONTID:0004830) +0400_00027 C4H11NO2 0.70925084 C(CO)NCCO InChI=1S/C4H11NO2/c6-3-1-5-2-4-7/h5-7H,1-4H2 ZBCBWPMODOFKDW-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic nitrogen compounds (CHEMONTID:0004707) Organonitrogen compounds (CHEMONTID:0000278) Amines (CHEMONTID:0002449) Alkanolamines (CHEMONTID:0002460) 1,2-aminoalcohols (CHEMONTID:0001897) +0400_00028 C3H7NO2 0.71116871 C(CN)C(=O)O InChI=1S/C3H7NO2/c4-2-1-3(5)6/h1-2,4H2,(H,5,6) UCMIRNVEIXFBKS-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Beta amino acids and derivatives (CHEMONTID:0001878) +0400_00029 C5H12N2O3S 0.72058824 CS(=N)(=O)CC[C@@H](C(=O)O)N InChI=1S/C5H12N2O3S/c1-11(7,10)3-2-4(6)5(8)9/h4,7H,2-3,6H2,1H3,(H,8,9)/t4-,11?/m0/s1 SXTAYKAGBXMACB-DPVSGNNYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0400_00030 C4H8N2O3 0.72398495 C(C(=O)NCC(=O)O)N InChI=1S/C4H8N2O3/c5-1-3(7)6-2-4(8)9/h1-2,5H2,(H,6,7)(H,8,9) YMAWOPBAYDPSLA-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Peptides (CHEMONTID:0000348) Dipeptides (CHEMONTID:0004830) +0400_00031 C6H14NO8P 0.72561932 C([C@@H]1[C@H]([C@@H]([C@H](C(O1)O)N)O)O)OP(=O)(O)O InChI=1S/C6H14NO8P/c7-3-5(9)4(8)2(15-6(3)10)1-14-16(11,12)13/h2-6,8-10H,1,7H2,(H2,11,12,13)/t2-,3-,4-,5-,6?/m1/s1 XHMJOUIAFHJHBW-IVMDWMLBSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbohydrates and carbohydrate conjugates (CHEMONTID:0000011) Monosaccharides (CHEMONTID:0001540) Hexoses (CHEMONTID:0001498) +0400_00032 C5H14NO 0.72646587 C[N+](C)(C)CCO InChI=1S/C5H14NO/c1-6(2,3)4-5-7/h7H,4-5H2,1-3H3/q+1 OEYIOHPDSNJKLS-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic nitrogen compounds (CHEMONTID:0004707) Organonitrogen compounds (CHEMONTID:0000278) Quaternary ammonium salts (CHEMONTID:0000503) Cholines (CHEMONTID:0001012) NA (NA) +0400_00033 C2H8NO3P 0.72664184 C(CP(=O)(O)O)N InChI=1S/C2H8NO3P/c3-1-2-7(4,5)6/h1-3H2,(H2,4,5,6) QQVDJLLNRSOCEL-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Organic phosphonic acids and derivatives (CHEMONTID:0000419) Organic phosphonic acids (CHEMONTID:0001302) NA (NA) NA (NA) +0400_00034 C6H12N2O4S2 0.72873149 C([C@@H](C(=O)O)N)SSC[C@@H](C(=O)O)N InChI=1S/C6H12N2O4S2/c7-3(5(9)10)1-13-14-2-4(8)6(11)12/h3-4H,1-2,7-8H2,(H,9,10)(H,11,12)/t3-,4-/m0/s1 LEVWYRKDKASIDU-IMJSIDKUSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0400_00035 C7H16N4O2 0.72970234 C(CCN=C(N)N)C[C@@H](C(=O)O)N InChI=1S/C7H16N4O2/c8-5(6(12)13)3-1-2-4-11-7(9)10/h5H,1-4,8H2,(H,12,13)(H4,9,10,11)/t5-/m0/s1 QUOGESRFPZDMMT-YFKPBYRVSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0400_00036 C7H14N2O4S 0.73040674 C(CSC[C@@H](C(=O)O)N)[C@@H](C(=O)O)N InChI=1S/C7H14N2O4S/c8-4(6(10)11)1-2-14-3-5(9)7(12)13/h4-5H,1-3,8-9H2,(H,10,11)(H,12,13)/t4-,5-/m0/s1 ILRYLPWNYFXEMH-WHFBIAKZSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0400_00037 C8H12N2O2 0.73125804 CC1=NC=C(C(=C1O)CN)CO InChI=1S/C8H12N2O2/c1-5-8(12)7(2-9)6(4-11)3-10-5/h3,11-12H,2,4,9H2,1H3 NHZMQXZHNVQTQA-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Pyridines and derivatives (CHEMONTID:0000089) Pyridoxamines (CHEMONTID:0001966) Pyridoxamine 5'-phosphates (CHEMONTID:0004259) NA (NA) +0400_00038 C3H7NO3 0.73134117 C([C@@H](C(=O)O)N)O InChI=1S/C3H7NO3/c4-2(1-5)3(6)7/h2,5H,1,4H2,(H,6,7)/t2-/m0/s1 MTCFGRXMJLQNBG-REOHCLBHSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0400_00039 C6H13NO6 0.73203232 C([C@H]([C@H]([C@@H]([C@H](C(=O)O)N)O)O)O)O InChI=1S/C6H13NO6/c7-3(6(12)13)5(11)4(10)2(9)1-8/h2-5,8-11H,1,7H2,(H,12,13)/t2-,3-,4-,5-/m1/s1 UFYKDFXCZBTLOO-TXICZTDVSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0400_00040 C3H7NO2 0.73436494 CNCC(=O)O InChI=1S/C3H7NO2/c1-4-2-3(5)6/h4H,2H2,1H3,(H,5,6) FSYKKLYZXJSNPZ-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0400_00041 C4H8N2O3 0.73451462 C([C@@H](C(=O)O)N)C(=O)N InChI=1S/C4H8N2O3/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H2,6,7)(H,8,9)/t2-/m0/s1 DCXYFEDJOCDNAF-REOHCLBHSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0400_00042 C6H13NO8S 0.73552274 C([C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O)N)O)O)OS(=O)(=O)O InChI=1S/C6H13NO8S/c7-3-5(9)4(8)2(15-6(3)10)1-14-16(11,12)13/h2-6,8-10H,1,7H2,(H,11,12,13)/t2-,3-,4-,5-,6-/m1/s1 MTDHILKWIRSIHB-QZABAPFNSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbohydrates and carbohydrate conjugates (CHEMONTID:0000011) Monosaccharides (CHEMONTID:0001540) Hexoses (CHEMONTID:0001498) +0400_00043 C2H8NO4P 0.73711149 C(COP(=O)(O)O)N InChI=1S/C2H8NO4P/c3-1-2-7-8(4,5)6/h1-3H2,(H2,4,5,6) SUHOOTKUPISOBE-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Organic phosphoric acids and derivatives (CHEMONTID:0000402) Phosphate esters (CHEMONTID:0000408) Phosphoethanolamines (CHEMONTID:0001266) NA (NA) +0400_00044 C6H12O6 0.73716645 C1(C(C(C(C(C1O)O)O)O)O)O InChI=1S/C6H12O6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-12H CDAISMWEOUEBRE-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Alcohols and polyols (CHEMONTID:0000129) Secondary alcohols (CHEMONTID:0001661) Cyclohexanols (CHEMONTID:0002647) +0400_00045 C2H7NO2S 0.74322807 C(CS(=O)O)N InChI=1S/C2H7NO2S/c3-1-2-6(4)5/h1-3H2,(H,4,5) VVIUBCNYACGLLV-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Sulfinic acids and derivatives (CHEMONTID:0000269) Sulfinic acids (CHEMONTID:0001269) NA (NA) NA (NA) +0400_00046 C5H15NO4P 0.74497271 C[N+](C)(C)CCOP(=O)(O)O InChI=1S/C5H14NO4P/c1-6(2,3)4-5-10-11(7,8)9/h4-5H2,1-3H3,(H-,7,8,9)/p+1 YHHSONZFOIEMCP-UHFFFAOYSA-O Organic compounds (CHEMONTID:0000000) Organic nitrogen compounds (CHEMONTID:0004707) Organonitrogen compounds (CHEMONTID:0000278) Quaternary ammonium salts (CHEMONTID:0000503) Cholines (CHEMONTID:0001012) Phosphocholines (CHEMONTID:0001250) +0400_00047 C5H10N2O3 0.74667645 C(CC(=O)N)[C@@H](C(=O)O)N InChI=1S/C5H10N2O3/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H2,7,8)(H,9,10)/t3-/m0/s1 ZDXPYRJPNDTMRX-VKHMYHEASA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0400_00048 C3H7NO2 0.74736427 C[C@H](C(=O)O)N InChI=1S/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)/t2-/m1/s1 QNAYBMKLOCPYGJ-UWTATZPHSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0400_00049 C4H7NO4 0.74883929 C([C@@H](C(=O)O)N)C(=O)O InChI=1S/C4H7NO4/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H,6,7)(H,8,9)/t2-/m0/s1 CKLJMWTZIZZHCS-REOHCLBHSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0400_00050 C2H7NO3S 0.74922119 C(CS(=O)(=O)O)N InChI=1S/C2H7NO3S/c3-1-2-7(4,5)6/h1-3H2,(H,4,5,6) XOAAWQZATWQOTB-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Organic sulfonic acids and derivatives (CHEMONTID:0004434) Organosulfonic acids and derivatives (CHEMONTID:0000270) Organosulfonic acids (CHEMONTID:0001179) NA (NA) +0400_00051 C3H7NO2 0.74980548 C[C@@H](C(=O)O)N InChI=1S/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)/t2-/m0/s1 QNAYBMKLOCPYGJ-REOHCLBHSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0400_00052 C5H9NO3 0.75106739 C1[C@H](CN[C@H]1C(=O)O)O InChI=1S/C5H9NO3/c7-3-1-4(5(8)9)6-2-3/h3-4,6-7H,1-2H2,(H,8,9)/t3-,4-/m1/s1 PMMYEEVYMWASQN-QWWZWVQMSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0400_00053 C4H9NO3 0.7529075 C[C@@H]([C@@H](C(=O)O)N)O InChI=1S/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8)/t2-,3-/m0/s1 AYFVYJQAPQTCCC-HRFVKAFMSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0400_00054 C4H9NO3 0.75347211 C(CO)[C@@H](C(=O)O)N InChI=1S/C4H9NO3/c5-3(1-2-6)4(7)8/h3,6H,1-2,5H2,(H,7,8)/t3-/m0/s1 UKAUYVFTDYCKQA-VKHMYHEASA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0400_00055 C7H15NO3 0.75363786 C[N+](C)(C)C[C@@H](CC(=O)[O-])O InChI=1S/C7H15NO3/c1-8(2,3)5-6(9)4-7(10)11/h6,9H,4-5H2,1-3H3/t6-/m1/s1 PHIQHXFUZVPYII-ZCFIWIBFSA-N Organic compounds (CHEMONTID:0000000) Organic nitrogen compounds (CHEMONTID:0004707) Organonitrogen compounds (CHEMONTID:0000278) Quaternary ammonium salts (CHEMONTID:0000503) Carnitines (CHEMONTID:0001609) NA (NA) +0400_00056 C3H5NO4 0.75405976 C(C(=O)O)(C(=O)O)N InChI=1S/C3H5NO4/c4-1(2(5)6)3(7)8/h1H,4H2,(H,5,6)(H,7,8) JINBYESILADKFW-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0400_00057 C7H15NO3 0.75456374 [2H]C([2H])([2H])[N+](C[C@@H](CC(=O)[O-])O)(C([2H])([2H])[2H])C([2H])([2H])[2H] InChI=1S/C7H15NO3/c1-8(2,3)5-6(9)4-7(10)11/h6,9H,4-5H2,1-3H3/t6-/m1/s1/i1D3,2D3,3D3 PHIQHXFUZVPYII-SAQLGWHKSA-N Organic compounds (CHEMONTID:0000000) Organic nitrogen compounds (CHEMONTID:0004707) Organonitrogen compounds (CHEMONTID:0000278) Quaternary ammonium salts (CHEMONTID:0000503) Carnitines (CHEMONTID:0001609) NA (NA) +0400_00058 C7H9N2O 0.75473197 C[N+]1=CC=CC(=C1)C(=O)N InChI=1S/C7H8N2O/c1-9-4-2-3-6(5-9)7(8)10/h2-5H,1H3,(H-,8,10)/p+1 LDHMAVIPBRSVRG-UHFFFAOYSA-O Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Pyridines and derivatives (CHEMONTID:0000089) Pyridinecarboxylic acids and derivatives (CHEMONTID:0001322) Pyridinecarboxamides (CHEMONTID:0001326) Nicotinamides (CHEMONTID:0002253) +0400_00059 C4H9NO3 0.75784069 C[C@H]([C@@H](C(=O)O)N)O InChI=1S/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8)/t2-,3+/m1/s1 AYFVYJQAPQTCCC-GBXIJSLDSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0400_00060 C3H8NO6P 0.75909985 C([C@@H](C(=O)O)N)OP(=O)(O)O InChI=1S/C3H8NO6P/c4-2(3(5)6)1-10-11(7,8)9/h2H,1,4H2,(H,5,6)(H2,7,8,9)/t2-/m0/s1 BZQFBWGGLXLEPQ-REOHCLBHSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0400_00061 C3H7N3O2 0.75942837 C(C(=O)O)N=C(N)N InChI=1S/C3H7N3O2/c4-3(5)6-1-2(7)8/h1H2,(H,7,8)(H4,4,5,6) BPMFZUMJYQTVII-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0400_00062 C4H9NO2 0.7609889 C(CC(=O)O)CN InChI=1S/C4H9NO2/c5-3-1-2-4(6)7/h1-3,5H2,(H,6,7) BTCSSZJGUNDROE-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Gamma amino acids and derivatives (CHEMONTID:0001880) +0400_00063 C12H18N4O4PS 0.76245327 CC1=C(SC=[N+]1CC2=CN=C(N=C2N)C)CCOP(=O)(O)O InChI=1S/C12H17N4O4PS/c1-8-11(3-4-20-21(17,18)19)22-7-16(8)6-10-5-14-9(2)15-12(10)13/h5,7H,3-4,6H2,1-2H3,(H3-,13,14,15,17,18,19)/p+1 HZSAJDVWZRBGIF-UHFFFAOYSA-O Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Diazines (CHEMONTID:0001346) Pyrimidines and pyrimidine derivatives (CHEMONTID:0000075) Thiamines (CHEMONTID:0001285) Thiamine phosphates (CHEMONTID:0001287) +0400_00064 C5H9NO3 0.76251589 C1[C@H](CN[C@@H]1C(=O)O)O InChI=1S/C5H9NO3/c7-3-1-4(5(8)9)6-2-3/h3-4,6-7H,1-2H2,(H,8,9)/t3-,4+/m1/s1 PMMYEEVYMWASQN-DMTCNVIQSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0400_00065 C8H20NO6P 0.76350074 C[N+](C)(C)CCOP(=O)([O-])OC[C@@H](CO)O InChI=1S/C8H20NO6P/c1-9(2,3)4-5-14-16(12,13)15-7-8(11)6-10/h8,10-11H,4-7H2,1-3H3/t8-/m1/s1 SUHOQUVVVLNYQR-MRVPVSSYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Glycerophospholipids (CHEMONTID:0000256) Glycerophosphocholines (CHEMONTID:0002213) NA (NA) NA (NA) +0400_00066 C5H9NO4 0.76410471 C(CC(=O)O)[C@@H](C(=O)O)N InChI=1S/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/t3-/m0/s1 WHUUTDBJXJRKMK-VKHMYHEASA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0400_00067 C6H13NO4 0.76477635 C(CO)N(CCO)CC(=O)O InChI=1S/C6H13NO4/c8-3-1-7(2-4-9)5-6(10)11/h8-9H,1-5H2,(H,10,11) FSVCELGFZIQNCK-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0400_00068 C6H13N3O3 0.76556169 C(C[C@@H](C(=O)O)N)CNC(=O)N InChI=1S/C6H13N3O3/c7-4(5(10)11)2-1-3-9-6(8)12/h4H,1-3,7H2,(H,10,11)(H3,8,9,12)/t4-/m0/s1 RHGKLRLOHDJJDR-BYPYZUCNSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0400_00069 C3H9NO 0.76586967 C[N+](C)(C)[O-] InChI=1S/C3H9NO/c1-4(2,3)5/h1-3H3 UYPYRKYUKCHHIB-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic nitrogen compounds (CHEMONTID:0004707) Organonitrogen compounds (CHEMONTID:0000278) Aminoxides (CHEMONTID:0003993) Trialkyl amine oxides (CHEMONTID:0004184) NA (NA) +0400_00070 C6H12O6 0.76665264 C([C@@H]1[C@H]([C@@H]([C@@H](C(O1)O)O)O)O)O InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4+,5+,6?/m1/s1 WQZGKKKJIJFFOK-QTVWNMPRSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbohydrates and carbohydrate conjugates (CHEMONTID:0000011) Monosaccharides (CHEMONTID:0001540) Hexoses (CHEMONTID:0001498) +0400_00071 C3H7NO4S 0.76804547 C([C@@H](C(=O)O)N)S(=O)O InChI=1S/C3H7NO4S/c4-2(3(5)6)1-9(7)8/h2H,1,4H2,(H,5,6)(H,7,8)/t2-/m0/s1 ADVPTQAUNPRNPO-REOHCLBHSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0400_00072 C5H9NO3 0.76831813 C(CC(=O)O)C(=O)CN InChI=1S/C5H9NO3/c6-3-4(7)1-2-5(8)9/h1-3,6H2,(H,8,9) ZGXJTSGNIOSYLO-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Delta amino acids and derivatives (CHEMONTID:0001879) +0400_00073 C4H9NO2 0.77004972 CN(C)CC(=O)O InChI=1S/C4H9NO2/c1-5(2)3-4(6)7/h3H2,1-2H3,(H,6,7) FFDGPVCHZBVARC-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0400_00074 C4H7N3O 0.77005149 CN1CC(=O)NC1=N InChI=1S/C4H7N3O/c1-7-2-3(8)6-4(7)5/h2H2,1H3,(H2,5,6,8) DDRJAANPRJIHGJ-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0400_00075 C6H14O6 0.77062804 C([C@H]([C@@H]([C@@H]([C@H](CO)O)O)O)O)O InChI=1S/C6H14O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3-12H,1-2H2/t3-,4+,5+,6- FBPFZTCFMRRESA-GUCUJZIJSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbohydrates and carbohydrate conjugates (CHEMONTID:0000011) Sugar alcohols (CHEMONTID:0002210) NA (NA) +0400_00076 C6H12O6 0.77073766 C([C@H]1[C@H]([C@@H]([C@@H](C(O1)O)O)O)O)O InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3+,4-,5-,6?/m0/s1 WQZGKKKJIJFFOK-QRXFDPRISA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbohydrates and carbohydrate conjugates (CHEMONTID:0000011) Monosaccharides (CHEMONTID:0001540) Hexoses (CHEMONTID:0001498) +0400_00077 C5H9NO4 0.7719664 CN[C@H](CC(=O)O)C(=O)O InChI=1S/C5H9NO4/c1-6-3(5(9)10)2-4(7)8/h3,6H,2H2,1H3,(H,7,8)(H,9,10)/t3-/m1/s1 HOKKHZGPKSLGJE-GSVOUGTGSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0400_00078 C3H7NO5S 0.77299959 C(C(C(=O)O)N)S(=O)(=O)O InChI=1S/C3H7NO5S/c4-2(3(5)6)1-10(7,8)9/h2H,1,4H2,(H,5,6)(H,7,8,9) XVOYSCVBGLVSOL-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0400_00079 C2H7N3 0.77609996 CN=C(N)N InChI=1S/C2H7N3/c1-5-2(3)4/h1H3,(H4,3,4,5) CHJJGSNFBQVOTG-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic nitrogen compounds (CHEMONTID:0004707) Organonitrogen compounds (CHEMONTID:0000278) Guanidines (CHEMONTID:0000375) NA (NA) NA (NA) +0400_00080 C6H13O9P 0.77620726 C([C@@H]1[C@@H]([C@@H]([C@H]([C@H](O1)OP(=O)(O)O)O)O)O)O InChI=1S/C6H13O9P/c7-1-2-3(8)4(9)5(10)6(14-2)15-16(11,12)13/h2-10H,1H2,(H2,11,12,13)/t2-,3+,4+,5-,6-/m1/s1 HXXFSFRBOHSIMQ-FPRJBGLDSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbohydrates and carbohydrate conjugates (CHEMONTID:0000011) Monosaccharides (CHEMONTID:0001540) Monosaccharide phosphates (CHEMONTID:0001541) +0400_00081 C4H8N4O4 0.77672716 C(C(=O)O)(NC(=O)N)NC(=O)N InChI=1S/C4H8N4O4/c5-3(11)7-1(2(9)10)8-4(6)12/h1H,(H,9,10)(H3,5,7,11)(H3,6,8,12) NUCLJNSWZCHRKL-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0400_00082 C6H12O6 0.77686212 [2H][C@@]1([C@]([C@@](OC([C@]1([2H])O)([2H])O)([2H])C([2H])([2H])O)([2H])O)O InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4+,5-,6?/m1/s1/i1D2,2D,3D,4D,5D,6D WQZGKKKJIJFFOK-QCQRZMBHSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Fatty Acyls (CHEMONTID:0003909) Fatty acyl glycosides (CHEMONTID:0001766) Fatty acyl glycosides of mono- and disaccharides (CHEMONTID:0003861) NA (NA) +0400_00083 C5H11O8P 0.77783964 C([C@@H]1[C@H]([C@H](C(O1)O)O)O)OP(=O)(O)O InChI=1S/C5H11O8P/c6-3-2(1-12-14(9,10)11)13-5(8)4(3)7/h2-8H,1H2,(H2,9,10,11)/t2-,3-,4-,5?/m1/s1 KTVPXOYAKDPRHY-SOOFDHNKSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbohydrates and carbohydrate conjugates (CHEMONTID:0000011) Monosaccharides (CHEMONTID:0001540) Pentoses (CHEMONTID:0001497) +0400_00084 C4H7NO2 0.77944522 C1CC1(C(=O)O)N InChI=1S/C4H7NO2/c5-4(1-2-4)3(6)7/h1-2,5H2,(H,6,7) PAJPWUMXBYXFCZ-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0400_00085 C5H12O5 0.78077809 C([C@H](C([C@H](CO)O)O)O)O InChI=1S/C5H12O5/c6-1-3(8)5(10)4(9)2-7/h3-10H,1-2H2/t3-,4+,5? HEBKCHPVOIAQTA-NGQZWQHPSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbohydrates and carbohydrate conjugates (CHEMONTID:0000011) Sugar alcohols (CHEMONTID:0002210) NA (NA) +0400_00086 C3H6O3 0.78164316 C(CO)C(=O)O InChI=1S/C3H6O3/c4-2-1-3(5)6/h4H,1-2H2,(H,5,6) ALRHLSYJTWAHJZ-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Hydroxy acids and derivatives (CHEMONTID:0000472) Beta hydroxy acids and derivatives (CHEMONTID:0001713) NA (NA) NA (NA) +0400_00087 C6H13O9P 0.78273814 C([C@@H]1[C@H]([C@@H]([C@@H](C(O1)O)O)O)O)OP(=O)(O)O InChI=1S/C6H13O9P/c7-3-2(1-14-16(11,12)13)15-6(10)5(9)4(3)8/h2-10H,1H2,(H2,11,12,13)/t2-,3-,4+,5+,6?/m1/s1 NBSCHQHZLSJFNQ-QTVWNMPRSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbohydrates and carbohydrate conjugates (CHEMONTID:0000011) Monosaccharides (CHEMONTID:0001540) Hexoses (CHEMONTID:0001498) +0400_00088 C5H12O5 0.78287486 C([C@@H](C([C@H](CO)O)O)O)O InChI=1S/C5H12O5/c6-1-3(8)5(10)4(9)2-7/h3-10H,1-2H2/t3-,4-/m0/s1 HEBKCHPVOIAQTA-IMJSIDKUSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbohydrates and carbohydrate conjugates (CHEMONTID:0000011) Sugar alcohols (CHEMONTID:0002210) NA (NA) +0400_00089 C4H5N3O 0.78305361 C1=C(NC(=O)N=C1)N InChI=1S/C4H5N3O/c5-3-1-2-6-4(8)7-3/h1-2H,(H3,5,6,7,8) OPTASPLRGRRNAP-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Diazines (CHEMONTID:0001346) Pyrimidines and pyrimidine derivatives (CHEMONTID:0000075) Pyrimidones (CHEMONTID:0000291) NA (NA) +0400_00090 C6H13O9P 0.78319142 C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)OP(=O)(O)O)O)O)O)O InChI=1S/C6H13O9P/c7-1-2-3(8)4(9)5(10)6(14-2)15-16(11,12)13/h2-10H,1H2,(H2,11,12,13)/t2-,3-,4+,5-,6-/m1/s1 HXXFSFRBOHSIMQ-VFUOTHLCSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbohydrates and carbohydrate conjugates (CHEMONTID:0000011) Monosaccharides (CHEMONTID:0001540) Monosaccharide phosphates (CHEMONTID:0001541) +0400_00091 C6H14O6 0.78509001 C([C@H]([C@H]([C@@H]([C@@H](CO)O)O)O)O)O InChI=1S/C6H14O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3-12H,1-2H2/t3-,4-,5-,6-/m1/s1 FBPFZTCFMRRESA-KVTDHHQDSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbohydrates and carbohydrate conjugates (CHEMONTID:0000011) Sugar alcohols (CHEMONTID:0002210) NA (NA) +0400_00092 C4H10O4 0.78809247 C([C@H]([C@H](CO)O)O)O InChI=1S/C4H10O4/c5-1-3(7)4(8)2-6/h3-8H,1-2H2/t3-,4+ UNXHWFMMPAWVPI-ZXZARUISSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbohydrates and carbohydrate conjugates (CHEMONTID:0000011) Sugar alcohols (CHEMONTID:0002210) NA (NA) +0400_00093 C5H12O5 0.78835182 C(C(C(C(CO)O)O)O)O InChI=1S/C5H12O5/c6-1-3(8)5(10)4(9)2-7/h3-10H,1-2H2 HEBKCHPVOIAQTA-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbohydrates and carbohydrate conjugates (CHEMONTID:0000011) Sugar alcohols (CHEMONTID:0002210) NA (NA) +0400_00094 C4H10O4 0.79127284 C([C@H]([C@@H](CO)O)O)O InChI=1S/C4H10O4/c5-1-3(7)4(8)2-6/h3-8H,1-2H2/t3-,4-/m1/s1 UNXHWFMMPAWVPI-QWWZWVQMSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbohydrates and carbohydrate conjugates (CHEMONTID:0000011) Sugar alcohols (CHEMONTID:0002210) NA (NA) +0400_00095 C6H10O6 0.79494499 C([C@@H]1[C@H]([C@@H]([C@H](C(=O)O1)O)O)O)O InChI=1S/C6H10O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-5,7-10H,1H2/t2-,3-,4+,5-/m1/s1 PHOQVHQSTUBQQK-SQOUGZDYSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbohydrates and carbohydrate conjugates (CHEMONTID:0000011) Monosaccharides (CHEMONTID:0001540) Hexoses (CHEMONTID:0001498) +0400_00096 C3H7NO2S 0.79821537 C([C@@H](C(=O)O)N)S InChI=1S/C3H7NO2S/c4-2(1-7)3(5)6/h2,7H,1,4H2,(H,5,6)/t2-/m0/s1 XUJNEKJLAYXESH-REOHCLBHSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0400_00097 C4H8O3 0.79878471 CC(CC(=O)O)O InChI=1S/C4H8O3/c1-3(5)2-4(6)7/h3,5H,2H2,1H3,(H,6,7) WHBMMWSBFZVSSR-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Hydroxy acids and derivatives (CHEMONTID:0000472) Beta hydroxy acids and derivatives (CHEMONTID:0001713) NA (NA) NA (NA) +0400_00098 C12H22O11 0.79929186 C([C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](O[C@@]([C@H]2O)(CO)O)CO)O)O)O)O InChI=1S/C12H22O11/c13-1-4-6(16)7(17)8(18)11(21-4)22-9-5(2-14)23-12(20,3-15)10(9)19/h4-11,13-20H,1-3H2/t4-,5-,6+,7+,8-,9-,10+,11+,12-/m1/s1 JCQLYHFGKNRPGE-FCVZTGTOSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbohydrates and carbohydrate conjugates (CHEMONTID:0000011) Glycosyl compounds (CHEMONTID:0002105) O-glycosyl compounds (CHEMONTID:0002207) +0400_00099 C12H22O11 0.80144394 C([C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2O)O)O)CO)O)O)O)O InChI=1S/C12H22O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-20H,1-2H2/t3-,4-,5+,6+,7-,8-,9-,10-,11-,12+/m1/s1 GUBGYTABKSRVRQ-DCSYEGIMSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbohydrates and carbohydrate conjugates (CHEMONTID:0000011) Glycosyl compounds (CHEMONTID:0002105) O-glycosyl compounds (CHEMONTID:0002207) +0400_00100 C5H9N3O4 0.80169094 C([C@@H](C(=O)O)N=C(N)N)C(=O)O InChI=1S/C5H9N3O4/c6-5(7)8-2(4(11)12)1-3(9)10/h2H,1H2,(H,9,10)(H,11,12)(H4,6,7,8)/t2-/m0/s1 VVHOUVWJCQOYGG-REOHCLBHSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0400_00101 C6H10O6 0.80414784 C([C@@H]([C@@H]1[C@@H]([C@@H](C(=O)O1)O)O)O)O InChI=1S/C6H10O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2-5,7-10H,1H2/t2-,3+,4-,5+/m0/s1 SXZYCXMUPBBULW-SKNVOMKLSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Lactones (CHEMONTID:0000050) Gamma butyrolactones (CHEMONTID:0001245) NA (NA) NA (NA) +0400_00102 C12H22O11 0.80442191 C([C@@H]1[C@@H]([C@@H]([C@H]([C@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H](C(O2)O)O)O)O)O)O)O)O InChI=1S/C12H22O11/c13-1-3-5(14)8(17)10(19)12(23-3)21-2-4-6(15)7(16)9(18)11(20)22-4/h3-20H,1-2H2/t3-,4-,5+,6-,7+,8+,9-,10-,11?,12+/m1/s1 DLRVVLDZNNYCBX-ABXHMFFYSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbohydrates and carbohydrate conjugates (CHEMONTID:0000011) Glycosyl compounds (CHEMONTID:0002105) O-glycosyl compounds (CHEMONTID:0002207) +0400_00103 C4H9NO2 0.80562985 CCC(C(=O)O)N InChI=1S/C4H9NO2/c1-2-3(5)4(6)7/h3H,2,5H2,1H3,(H,6,7) QWCKQJZIFLGMSD-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0400_00104 C8H11NO3 0.80622444 C1=CC(=C(C=C1[C@H](CN)O)O)O InChI=1S/C8H11NO3/c9-4-8(12)5-1-2-6(10)7(11)3-5/h1-3,8,10-12H,4,9H2/t8-/m0/s1 SFLSHLFXELFNJZ-QMMMGPOBSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Phenols (CHEMONTID:0000134) Benzenediols (CHEMONTID:0001286) Catechols (CHEMONTID:0000135) NA (NA) +0400_00105 C8H9NO3 0.80794614 C1=CC(=CC=C1[C@@H](C(=O)O)N)O InChI=1S/C8H9NO3/c9-7(8(11)12)5-1-3-6(10)4-2-5/h1-4,7,10H,9H2,(H,11,12)/t7-/m0/s1 LJCWONGJFPCTTL-ZETCQYMHSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0400_00106 C6H10O7 0.80798156 C(C(=O)C(C(C(C(=O)O)O)O)O)O InChI=1S/C6H10O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h3-5,7,9-11H,1H2,(H,12,13) IZSRJDGCGRAUAR-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Hydroxy acids and derivatives (CHEMONTID:0000472) Medium-chain hydroxy acids and derivatives (CHEMONTID:0000299) NA (NA) NA (NA) +0400_00107 C7H15NO2 0.81361724 C[N+](C)(C)CCCC(=O)[O-] InChI=1S/C7H15NO2/c1-8(2,3)6-4-5-7(9)10/h4-6H2,1-3H3 JHPNVNIEXXLNTR-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Fatty Acyls (CHEMONTID:0003909) Fatty acids and conjugates (CHEMONTID:0000262) Straight chain fatty acids (CHEMONTID:0000333) NA (NA) +0400_00108 C8H15NO6 0.81451722 CC(=O)N[C@H]1[C@H]([C@@H]([C@H](OC1O)CO)O)O InChI=1S/C8H15NO6/c1-3(11)9-5-7(13)6(12)4(2-10)15-8(5)14/h4-8,10,12-14H,2H2,1H3,(H,9,11)/t4-,5+,6-,7-,8?/m1/s1 OVRNDRQMDRJTHS-ZTVVOAFPSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbohydrates and carbohydrate conjugates (CHEMONTID:0000011) Aminosaccharides (CHEMONTID:0003305) Amino sugars (CHEMONTID:0001148) +0400_00109 C3H9O6P 0.81533256 C(C(CO)OP(=O)(O)O)O InChI=1S/C3H9O6P/c4-1-3(2-5)9-10(6,7)8/h3-5H,1-2H2,(H2,6,7,8) DHCLVCXQIBBOPH-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Glycerophospholipids (CHEMONTID:0000256) Glycerophosphates (CHEMONTID:0002214) NA (NA) NA (NA) +0400_00110 C6H11NO4 0.81710947 CN[C@@H](CCC(=O)O)C(=O)O InChI=1S/C6H11NO4/c1-7-4(6(10)11)2-3-5(8)9/h4,7H,2-3H2,1H3,(H,8,9)(H,10,11)/t4-/m0/s1 XLBVNMSMFQMKEY-BYPYZUCNSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0400_00111 C4H9N3O2 0.81986876 CN(CC(=O)O)C(=N)N InChI=1S/C4H9N3O2/c1-7(4(5)6)2-3(8)9/h2H2,1H3,(H3,5,6)(H,8,9) CVSVTCORWBXHQV-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0400_00112 C4H9NO2 0.82054307 CC(C)(C(=O)O)N InChI=1S/C4H9NO2/c1-4(2,5)3(6)7/h5H2,1-2H3,(H,6,7) FUOOLUPWFVMBKG-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0400_00113 C7H7NO2 0.82154749 C[N+]1=CC=CC(=C1)C(=O)[O-] InChI=1S/C7H7NO2/c1-8-4-2-3-6(5-8)7(9)10/h2-5H,1H3 WWNNZCOKKKDOPX-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Alkaloids and derivatives (CHEMONTID:0000279) NA (NA) NA (NA) NA (NA) NA (NA) +0400_00114 C14H26N4O11P2 0.82244914 C[N+](C)(C)CCOP(=O)([O-])OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=CC(=NC2=O)N)O)O InChI=1S/C14H26N4O11P2/c1-18(2,3)6-7-26-30(22,23)29-31(24,25)27-8-9-11(19)12(20)13(28-9)17-5-4-10(15)16-14(17)21/h4-5,9,11-13,19-20H,6-8H2,1-3H3,(H3-,15,16,21,22,23,24,25)/t9-,11-,12-,13-/m1/s1 RZZPDXZPRHQOCG-OJAKKHQRSA-N Organic compounds (CHEMONTID:0000000) Nucleosides, nucleotides, and analogues (CHEMONTID:0000289) Pyrimidine nucleotides (CHEMONTID:0001509) Pyrimidine ribonucleotides (CHEMONTID:0002147) Pyrimidine ribonucleoside diphosphates (CHEMONTID:0001621) NA (NA) +0400_00115 C5H6N2O2 0.82467839 C1=C(NC=N1)CC(=O)O InChI=1S/C5H6N2O2/c8-5(9)1-4-2-6-3-7-4/h2-3H,1H2,(H,6,7)(H,8,9) PRJKNHOMHKJCEJ-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Azoles (CHEMONTID:0000436) Imidazoles (CHEMONTID:0000078) Substituted imidazoles (CHEMONTID:0002310) Imidazolyl carboxylic acids and derivatives (CHEMONTID:0001227) +0400_00116 C6H7NO 0.82850629 C1=CC(=CC=C1N)O InChI=1S/C6H7NO/c7-5-1-3-6(8)4-2-5/h1-4,8H,7H2 PLIKAWJENQZMHA-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Aniline and substituted anilines (CHEMONTID:0000284) NA (NA) NA (NA) +0400_00117 C4H9NO2 0.83052519 CC[C@H](C(=O)O)N InChI=1S/C4H9NO2/c1-2-3(5)4(6)7/h3H,2,5H2,1H3,(H,6,7)/t3-/m1/s1 QWCKQJZIFLGMSD-GSVOUGTGSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0400_00118 C18H32O16 0.83494731 C([C@@H]1[C@@H]([C@@H]([C@H](C(O1)OC[C@@H]2[C@H]([C@@H]([C@H](C(O2)O[C@]3([C@H]([C@@H]([C@H](O3)CO)O)O)CO)O)O)O)O)O)O)O InChI=1S/C18H32O16/c19-1-5-8(22)11(25)13(27)16(31-5)30-3-7-9(23)12(26)14(28)17(32-7)34-18(4-21)15(29)10(24)6(2-20)33-18/h5-17,19-29H,1-4H2/t5-,6-,7-,8+,9-,10-,11+,12+,13-,14-,15+,16?,17?,18+/m1/s1 MUPFEKGTMRGPLJ-BQCSWRFHSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbohydrates and carbohydrate conjugates (CHEMONTID:0000011) Oligosaccharides (CHEMONTID:0000198) NA (NA) +0400_00119 C4H9NO2 0.83870882 CC(CN)C(=O)O InChI=1S/C4H9NO2/c1-3(2-5)4(6)7/h3H,2,5H2,1H3,(H,6,7) QCHPKSFMDHPSNR-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Beta amino acids and derivatives (CHEMONTID:0001878) +0400_00120 C5H9NO2 0.84195406 C1C[C@@H](NC1)C(=O)O InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/t4-/m1/s1 ONIBWKKTOPOVIA-SCSAIBSYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0400_00121 C4H11N5 0.84389625 CN(C)C(=N)N=C(N)N InChI=1S/C4H11N5/c1-9(2)4(7)8-3(5)6/h1-2H3,(H5,5,6,7,8) XZWYZXLIPXDOLR-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic nitrogen compounds (CHEMONTID:0004707) Organonitrogen compounds (CHEMONTID:0000278) Guanidines (CHEMONTID:0000375) Biguanides (CHEMONTID:0000474) NA (NA) +0400_00122 C6H11NO4 0.84444622 C(CC(C(=O)O)N)CC(=O)O InChI=1S/C6H11NO4/c7-4(6(10)11)2-1-3-5(8)9/h4H,1-3,7H2,(H,8,9)(H,10,11) OYIFNHCXNCRBQI-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0400_00123 C11H19NO9 0.84610585 CC(=O)N[C@@H]1[C@H](CC(O[C@H]1[C@@H]([C@@H](CO)O)O)(C(=O)O)O)O InChI=1S/C11H19NO9/c1-4(14)12-7-5(15)2-11(20,10(18)19)21-9(7)8(17)6(16)3-13/h5-9,13,15-17,20H,2-3H2,1H3,(H,12,14)(H,18,19)/t5-,6+,7+,8+,9+,11?/m0/s1 SQVRNKJHWKZAKO-LUWBGTNYSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbohydrates and carbohydrate conjugates (CHEMONTID:0000011) Sugar acids and derivatives (CHEMONTID:0000215) Sugar amino acids and derivatives (CHEMONTID:0001366) +0400_00124 C18H32O16 0.84655381 C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@@H]2[C@H](O[C@@H]([C@@H]([C@H]2O)O)O[C@@H]3[C@H](OC([C@@H]([C@H]3O)O)O)CO)CO)O)O)O)O InChI=1S/C18H32O16/c19-1-4-7(22)8(23)12(27)17(31-4)34-15-6(3-21)32-18(13(28)10(15)25)33-14-5(2-20)30-16(29)11(26)9(14)24/h4-29H,1-3H2/t4-,5-,6-,7-,8+,9-,10-,11-,12-,13-,14-,15-,16?,17-,18-/m1/s1 FYGDTMLNYKFZSV-DZOUCCHMSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbohydrates and carbohydrate conjugates (CHEMONTID:0000011) Oligosaccharides (CHEMONTID:0000198) NA (NA) +0400_00125 CH4N2S 0.84720003 C(=S)(N)N InChI=1S/CH4N2S/c2-1(3)4/h(H4,2,3,4) UMGDCJDMYOKAJW-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organosulfur compounds (CHEMONTID:0000004) Thioureas (CHEMONTID:0001209) NA (NA) NA (NA) NA (NA) +0400_00126 C5H9NO2 0.84743312 C1C[C@H](NC1)C(=O)O InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/t4-/m0/s1 ONIBWKKTOPOVIA-BYPYZUCNSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0400_00127 C6H10O5 0.84975932 C1[C@@H]2[C@H]([C@@H]([C@H]([C@H](O1)O2)O)O)O InChI=1S/C6H10O5/c7-3-2-1-10-6(11-2)5(9)4(3)8/h2-9H,1H2/t2-,3-,4+,5-,6-/m1/s1 TWNIBLMWSKIRAT-VFUOTHLCSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Oxepanes (CHEMONTID:0001729) NA (NA) NA (NA) NA (NA) +0400_00128 C8H9NO3 0.84985859 CC1=NC=C(C(=C1O)C=O)CO InChI=1S/C8H9NO3/c1-5-8(12)7(4-11)6(3-10)2-9-5/h2,4,10,12H,3H2,1H3 RADKZDMFGJYCBB-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Pyridines and derivatives (CHEMONTID:0000089) Pyridine carboxaldehydes (CHEMONTID:0002212) Pyridoxals and derivatives (CHEMONTID:0000028) NA (NA) +0400_00129 C6H11NO4 0.84998195 C(C[C@@H](C(=O)O)N)CC(=O)O InChI=1S/C6H11NO4/c7-4(6(10)11)2-1-3-5(8)9/h4H,1-3,7H2,(H,8,9)(H,10,11)/t4-/m0/s1 OYIFNHCXNCRBQI-BYPYZUCNSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0400_00130 C8H15NO6 0.85093909 CC(=O)N[C@@H]1[C@H]([C@H]([C@H](O[C@@H]1O)CO)O)O InChI=1S/C8H15NO6/c1-3(11)9-5-7(13)6(12)4(2-10)15-8(5)14/h4-8,10,12-14H,2H2,1H3,(H,9,11)/t4-,5-,6+,7-,8+/m1/s1 OVRNDRQMDRJTHS-CBQIKETKSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbohydrates and carbohydrate conjugates (CHEMONTID:0000011) Aminosaccharides (CHEMONTID:0003305) N-acyl-alpha-hexosamines (CHEMONTID:0002276) +0400_00131 C5H9NO4 0.85420725 CC(=O)OC[C@@H](C(=O)O)N InChI=1S/C5H9NO4/c1-3(7)10-2-4(6)5(8)9/h4H,2,6H2,1H3,(H,8,9)/t4-/m0/s1 VZXPDPZARILFQX-BYPYZUCNSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0400_00132 C9H13NO2 0.85465249 CNCC(C1=CC=C(C=C1)O)O InChI=1S/C9H13NO2/c1-10-6-9(12)7-2-4-8(11)5-3-7/h2-5,9-12H,6H2,1H3 YRCWQPVGYLYSOX-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Phenols (CHEMONTID:0000134) 1-hydroxy-2-unsubstituted benzenoids (CHEMONTID:0004646) NA (NA) NA (NA) +0400_00133 C4H6N4O3 0.85474692 C1(C(=O)NC(=O)N1)NC(=O)N InChI=1S/C4H6N4O3/c5-3(10)6-1-2(9)8-4(11)7-1/h1H,(H3,5,6,10)(H2,7,8,9,11) POJWUDADGALRAB-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Azoles (CHEMONTID:0000436) Imidazoles (CHEMONTID:0000078) NA (NA) NA (NA) +0400_00134 C7H15N3O3 0.85662867 C(CCNC(=O)N)C[C@@H](C(=O)O)N InChI=1S/C7H15N3O3/c8-5(6(11)12)3-1-2-4-10-7(9)13/h5H,1-4,8H2,(H,11,12)(H3,9,10,13)/t5-/m0/s1 XIGSAGMEBXLVJJ-YFKPBYRVSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0400_00135 C8H15NO6 0.85779514 CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](OC1O)CO)O)O InChI=1S/C8H15NO6/c1-3(11)9-5-7(13)6(12)4(2-10)15-8(5)14/h4-8,10,12-14H,2H2,1H3,(H,9,11)/t4-,5-,6-,7-,8?/m1/s1 OVRNDRQMDRJTHS-RTRLPJTCSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbohydrates and carbohydrate conjugates (CHEMONTID:0000011) Aminosaccharides (CHEMONTID:0003305) Amino sugars (CHEMONTID:0001148) +0400_00136 C12H22O11 0.86035721 C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@]2([C@H]([C@@H]([C@H](O2)CO)O)O)CO)O)O)O)O InChI=1S/C12H22O11/c13-1-4-6(16)8(18)9(19)11(21-4)23-12(3-15)10(20)7(17)5(2-14)22-12/h4-11,13-20H,1-3H2/t4-,5-,6-,7-,8+,9-,10+,11-,12+/m1/s1 CZMRCDWAGMRECN-UGDNZRGBSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbohydrates and carbohydrate conjugates (CHEMONTID:0000011) Glycosyl compounds (CHEMONTID:0002105) O-glycosyl compounds (CHEMONTID:0002207) +0400_00137 C6H7N5 0.86152776 CN1C=NC(=N)C2=C1N=CN2 InChI=1S/C6H7N5/c1-11-3-10-5(7)4-6(11)9-2-8-4/h2-3,7H,1H3,(H,8,9) ZPBYVFQJHWLTFB-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Imidazopyrimidines (CHEMONTID:0001797) Purines and purine derivatives (CHEMONTID:0000245) NA (NA) NA (NA) +0400_00138 C6H12O5 0.86371171 C1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O InChI=1S/C6H12O5/c7-1-4-6(10)5(9)3(8)2-11-4/h3-10H,1-2H2/t3-,4+,5+,6+/m0/s1 MPCAJMNYNOGXPB-SLPGGIOYSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbohydrates and carbohydrate conjugates (CHEMONTID:0000011) Monosaccharides (CHEMONTID:0001540) NA (NA) +0400_00139 C9H17NO4 0.86373592 CC(=O)O[C@H](CC(=O)[O-])C[N+](C)(C)C InChI=1S/C9H17NO4/c1-7(11)14-8(5-9(12)13)6-10(2,3)4/h8H,5-6H2,1-4H3/t8-/m1/s1 RDHQFKQIGNGIED-MRVPVSSYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Fatty Acyls (CHEMONTID:0003909) Fatty acid esters (CHEMONTID:0000324) Acyl carnitines (CHEMONTID:0001095) NA (NA) +0400_00140 C7H12O6 0.86701121 C1[C@H](C([C@@H](CC1(C(=O)O)O)O)O)O InChI=1S/C7H12O6/c8-3-1-7(13,6(11)12)2-4(9)5(3)10/h3-5,8-10,13H,1-2H2,(H,11,12)/t3-,4-,5?,7?/m1/s1 AAWZDTNXLSGCEK-LNVDRNJUSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Alcohols and polyols (CHEMONTID:0000129) Cyclic alcohols and derivatives (CHEMONTID:0001292) Cyclitols and derivatives (CHEMONTID:0002509) +0400_00141 C5H9NO4S 0.87264499 C([C@@H](C(=O)O)N)SCC(=O)O InChI=1S/C5H9NO4S/c6-3(5(9)10)1-11-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/t3-/m0/s1 GBFLZEXEOZUWRN-VKHMYHEASA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0400_00142 C4H7NOS 0.87326594 C1CSC(=O)[C@H]1N InChI=1S/C4H7NOS/c5-3-1-2-7-4(3)6/h3H,1-2,5H2/t3-/m0/s1 KIWQWJKWBHZMDT-VKHMYHEASA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0400_00143 C6H5NO2 0.87698779 C1=CN=CC=C1C(=O)O InChI=1S/C6H5NO2/c8-6(9)5-1-3-7-4-2-5/h1-4H,(H,8,9) TWBYWOBDOCUKOW-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Pyridines and derivatives (CHEMONTID:0000089) Pyridinecarboxylic acids and derivatives (CHEMONTID:0001322) Pyridinecarboxylic acids (CHEMONTID:0002414) NA (NA) +0400_00144 C8H8O2 0.89724562 COC1=CC=C(C=C1)C=O InChI=1S/C8H8O2/c1-10-8-4-2-7(6-9)3-5-8/h2-6H,1H3 ZRSNZINYAWTAHE-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Benzoyl derivatives (CHEMONTID:0000321) NA (NA) NA (NA) +0400_00145 C8H16N2O3 0.90305201 CC(=O)NC(CCCCN)C(=O)O InChI=1S/C8H16N2O3/c1-6(11)10-7(8(12)13)4-2-3-5-9/h7H,2-5,9H2,1H3,(H,10,11)(H,12,13) VEYYWZRYIYDQJM-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0400_00146 C8H11NO2 0.90424165 C1=CC(=CC=C1[C@H](CN)O)O InChI=1S/C8H11NO2/c9-5-8(11)6-1-3-7(10)4-2-6/h1-4,8,10-11H,5,9H2/t8-/m0/s1 QHGUCRYDKWKLMG-QMMMGPOBSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Phenols (CHEMONTID:0000134) 1-hydroxy-2-unsubstituted benzenoids (CHEMONTID:0004646) NA (NA) NA (NA) +0400_00147 C11H15N2O8P 0.90653375 C1=CC(=C[N+](=C1)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)[O-])O)O)C(=O)N InChI=1S/C11H15N2O8P/c12-10(16)6-2-1-3-13(4-6)11-9(15)8(14)7(21-11)5-20-22(17,18)19/h1-4,7-9,11,14-15H,5H2,(H3-,12,16,17,18,19)/t7-,8-,9-,11-/m1/s1 DAYLJWODMCOQEW-TURQNECASA-N Organic compounds (CHEMONTID:0000000) Nucleosides, nucleotides, and analogues (CHEMONTID:0000289) Pyridine nucleotides (CHEMONTID:0001297) Nicotinamide nucleotides (CHEMONTID:0001268) NA (NA) NA (NA) +0400_00148 C7H16NO2 0.90715224 CC(=O)OCC[N+](C)(C)C InChI=1S/C7H16NO2/c1-7(9)10-6-5-8(2,3)4/h5-6H2,1-4H3/q+1 OIPILFWXSMYKGL-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic nitrogen compounds (CHEMONTID:0004707) Organonitrogen compounds (CHEMONTID:0000278) Quaternary ammonium salts (CHEMONTID:0000503) Cholines (CHEMONTID:0001012) Acyl cholines (CHEMONTID:0000386) +0400_00149 C4H9NO2S 0.90724464 C(CS)C(C(=O)O)N InChI=1S/C4H9NO2S/c5-3(1-2-8)4(6)7/h3,8H,1-2,5H2,(H,6,7) FFFHZYDWPBMWHY-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0400_00150 C5H11NO2 0.90916656 C(CCN)CC(=O)O InChI=1S/C5H11NO2/c6-4-2-1-3-5(7)8/h1-4,6H2,(H,7,8) JJMDCOVWQOJGCB-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Delta amino acids and derivatives (CHEMONTID:0001879) +0400_00151 C6H14N2O 0.91000482 CC(=O)NCCCCN InChI=1S/C6H14N2O/c1-6(9)8-5-3-2-4-7/h2-5,7H2,1H3,(H,8,9) KLZGKIDSEJWEDW-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboximidic acids and derivatives (CHEMONTID:0002285) Carboximidic acids (CHEMONTID:0002484) NA (NA) NA (NA) +0400_00152 C9H13NO3 0.91050984 CNC[C@@H](C1=CC(=C(C=C1)O)O)O InChI=1S/C9H13NO3/c1-10-5-9(13)6-2-3-7(11)8(12)4-6/h2-4,9-13H,5H2,1H3/t9-/m0/s1 UCTWMZQNUQWSLP-VIFPVBQESA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Phenols (CHEMONTID:0000134) Benzenediols (CHEMONTID:0001286) Catechols (CHEMONTID:0000135) NA (NA) +0400_00153 C5H7N3O 0.91092011 CC1=C(NC(=O)N=C1)N InChI=1S/C5H7N3O/c1-3-2-7-5(9)8-4(3)6/h2H,1H3,(H3,6,7,8,9) LRSASMSXMSNRBT-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Diazines (CHEMONTID:0001346) Pyrimidines and pyrimidine derivatives (CHEMONTID:0000075) Hydroxypyrimidines (CHEMONTID:0004161) NA (NA) +0400_00154 C9H12N3O7P 0.91197261 C1=CN(C(=O)N=C1N)C2[C@H]3[C@@H]([C@H](O2)CO)OP(=O)(O3)O InChI=1S/C9H12N3O7P/c10-5-1-2-12(9(14)11-5)8-7-6(4(3-13)17-8)18-20(15,16)19-7/h1-2,4,6-8,13H,3H2,(H,15,16)(H2,10,11,14)/t4-,6-,7-,8?/m1/s1 NMPZCCZXCOMSDQ-ZRTZXPPTSA-N Organic compounds (CHEMONTID:0000000) Nucleosides, nucleotides, and analogues (CHEMONTID:0000289) Pyrimidine nucleotides (CHEMONTID:0001509) Cyclic pyrimidine nucleotides (CHEMONTID:0001492) 2',3'-cyclic pyrimidine nucleotides (CHEMONTID:0001495) NA (NA) +0400_00155 C9H14N3O8P 0.91222854 C1=CN(C(=O)N=C1N)[C@H]2[C@@H]([C@@H]([C@H](O2)CO)OP(=O)(O)O)O InChI=1S/C9H14N3O8P/c10-5-1-2-12(9(15)11-5)8-6(14)7(4(3-13)19-8)20-21(16,17)18/h1-2,4,6-8,13-14H,3H2,(H2,10,11,15)(H2,16,17,18)/t4-,6-,7-,8-/m1/s1 UOOOPKANIPLQPU-XVFCMESISA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbohydrates and carbohydrate conjugates (CHEMONTID:0000011) Monosaccharides (CHEMONTID:0001540) Pentoses (CHEMONTID:0001497) +0400_00156 C3H5NO3 0.91947039 C(C(=O)O)NC=O InChI=1S/C3H5NO3/c5-2-4-1-3(6)7/h2H,1H2,(H,4,5)(H,6,7) UGJBHEZMOKVTIM-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0400_00157 C6H10N2O4 0.98131489 CC(=O)N[C@@H](CC(=O)N)C(=O)O InChI=1S/C6H10N2O4/c1-3(9)8-4(6(11)12)2-5(7)10/h4H,2H2,1H3,(H2,7,10)(H,8,9)(H,11,12)/t4-/m0/s1 HXFOXFJUNFFYMO-BYPYZUCNSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0400_00158 C5H6N2O4 0.99480997 C1[C@H](NC(=O)NC1=O)C(=O)O InChI=1S/C5H6N2O4/c8-3-1-2(4(9)10)6-5(11)7-3/h2H,1H2,(H,9,10)(H2,6,7,8,11)/t2-/m0/s1 UFIVEPVSAGBUSI-REOHCLBHSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0400_00159 C5H4N2O4 1.013533 C1=C(NC(=O)NC1=O)C(=O)O InChI=1S/C5H4N2O4/c8-3-1-2(4(9)10)6-5(11)7-3/h1H,(H,9,10)(H2,6,7,8,11) PXQPEWDEAKTCGB-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Diazines (CHEMONTID:0001346) Pyrimidines and pyrimidine derivatives (CHEMONTID:0000075) Pyrimidinecarboxylic acids and derivatives (CHEMONTID:0001319) Pyrimidinecarboxylic acids (CHEMONTID:0002415) +0400_00160 C6H6O4S 1.0249788 C1=CC(=CC=C1O)S(=O)(=O)O InChI=1S/C6H6O4S/c7-5-1-3-6(4-2-5)11(8,9)10/h1-4,7H,(H,8,9,10) FEPBITJSIHRMRT-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Benzenesulfonic acids and derivatives (CHEMONTID:0000032) NA (NA) NA (NA) +0400_00161 C5H5N5 1.0468469 C1=NC2=NC=NC(=C2N1)N InChI=1S/C5H5N5/c6-4-3-5(9-1-7-3)10-2-8-4/h1-2H,(H3,6,7,8,9,10) GFFGJBXGBJISGV-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Imidazopyrimidines (CHEMONTID:0001797) Purines and purine derivatives (CHEMONTID:0000245) 6-aminopurines (CHEMONTID:0002987) NA (NA) +0400_00162 C9H13N3O5 1.0950868 C1=CN(C(=O)N=C1N)[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)O InChI=1S/C9H13N3O5/c10-5-1-2-12(9(16)11-5)8-7(15)6(14)4(3-13)17-8/h1-2,4,6-8,13-15H,3H2,(H2,10,11,16)/t4-,6-,7-,8-/m1/s1 UHDGCWIWMRVCDJ-XVFCMESISA-N Organic compounds (CHEMONTID:0000000) Nucleosides, nucleotides, and analogues (CHEMONTID:0000289) Pyrimidine nucleosides (CHEMONTID:0000480) NA (NA) NA (NA) NA (NA) +0400_00163 C9H14N3O7P 1.1039998 C1[C@@H]([C@H](O[C@H]1N2C=CC(=NC2=O)N)COP(=O)(O)O)O InChI=1S/C9H14N3O7P/c10-7-1-2-12(9(14)11-7)8-3-5(13)6(19-8)4-18-20(15,16)17/h1-2,5-6,8,13H,3-4H2,(H2,10,11,14)(H2,15,16,17)/t5-,6+,8+/m0/s1 NCMVOABPESMRCP-SHYZEUOFSA-N Organic compounds (CHEMONTID:0000000) Nucleosides, nucleotides, and analogues (CHEMONTID:0000289) Pyrimidine nucleotides (CHEMONTID:0001509) Pyrimidine deoxyribonucleotides (CHEMONTID:0002148) Pyrimidine deoxyribonucleoside monophosphates (CHEMONTID:0002151) Pyrimidine 2'-deoxyribonucleoside monophosphates (CHEMONTID:0002158) +0400_00164 C9H15N4O8P 1.1084593 C1=NC(=C(N1[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)O)O)O)N)C(=O)N InChI=1S/C9H15N4O8P/c10-7-4(8(11)16)12-2-13(7)9-6(15)5(14)3(21-9)1-20-22(17,18)19/h2-3,5-6,9,14-15H,1,10H2,(H2,11,16)(H2,17,18,19)/t3-,5-,6-,9-/m1/s1 NOTGFIUVDGNKRI-UUOKFMHZSA-N Organic compounds (CHEMONTID:0000000) Nucleosides, nucleotides, and analogues (CHEMONTID:0000289) Imidazole ribonucleosides and ribonucleotides (CHEMONTID:0001997) 1-ribosyl-imidazolecarboxamides (CHEMONTID:0001420) NA (NA) NA (NA) +0400_00165 C5H11N3O2 1.1129898 C(CC(=O)O)CN=C(N)N InChI=1S/C5H11N3O2/c6-5(7)8-3-1-2-4(9)10/h1-3H2,(H,9,10)(H4,6,7,8) TUHVEAJXIMEOSA-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Gamma amino acids and derivatives (CHEMONTID:0001880) +0400_00166 C4H7NO3 1.1311808 CC(=O)NCC(=O)O InChI=1S/C4H7NO3/c1-3(6)5-2-4(7)8/h2H2,1H3,(H,5,6)(H,7,8) OKJIRPAQVSHGFK-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0400_00167 C6H5NO2 1.1354302 C1=CC=NC(=C1)C(=O)O InChI=1S/C6H5NO2/c8-6(9)5-3-1-2-4-7-5/h1-4H,(H,8,9) SIOXPEMLGUPBBT-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Pyridines and derivatives (CHEMONTID:0000089) Pyridinecarboxylic acids and derivatives (CHEMONTID:0001322) Pyridinecarboxylic acids (CHEMONTID:0002414) NA (NA) +0400_00168 C6H11NO2 1.1477944 C1CCN[C@@H](C1)C(=O)O InChI=1S/C6H11NO2/c8-6(9)5-3-1-2-4-7-5/h5,7H,1-4H2,(H,8,9)/t5-/m0/s1 HXEACLLIILLPRG-YFKPBYRVSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0400_00169 C6H6N2O2 1.1586063 C1=C(NC=N1)/C=C/C(=O)O InChI=1S/C6H6N2O2/c9-6(10)2-1-5-3-7-4-8-5/h1-4H,(H,7,8)(H,9,10)/b2-1+ LOIYMIARKYCTBW-OWOJBTEDSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Azoles (CHEMONTID:0000436) Imidazoles (CHEMONTID:0000078) Substituted imidazoles (CHEMONTID:0002310) Imidazolyl carboxylic acids and derivatives (CHEMONTID:0001227) +0400_00170 C9H13NO3 1.1590697 COC1=C(C=CC(=C1)C(CN)O)O InChI=1S/C9H13NO3/c1-13-9-4-6(8(12)5-10)2-3-7(9)11/h2-4,8,11-12H,5,10H2,1H3 YNYAYWLBAHXHLL-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Phenols (CHEMONTID:0000134) Methoxyphenols (CHEMONTID:0000190) NA (NA) NA (NA) +0400_00171 C4H6N2O2 1.1605138 C1CNC(=O)NC1=O InChI=1S/C4H6N2O2/c7-3-1-2-5-4(8)6-3/h1-2H2,(H2,5,6,7,8) OIVLITBTBDPEFK-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Diazines (CHEMONTID:0001346) Pyrimidines and pyrimidine derivatives (CHEMONTID:0000075) Pyrimidones (CHEMONTID:0000291) NA (NA) +0400_00172 C4H4N2O2 1.1780641 C1=CNC(=O)NC1=O InChI=1S/C4H4N2O2/c7-3-1-2-5-4(8)6-3/h1-2H,(H2,5,6,7,8) ISAKRJDGNUQOIC-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Diazines (CHEMONTID:0001346) Pyrimidines and pyrimidine derivatives (CHEMONTID:0000075) Pyrimidones (CHEMONTID:0000291) NA (NA) +0400_00173 C6H9NO5 1.2287519 CC(=O)N[C@@H](CC(=O)O)C(=O)O InChI=1S/C6H9NO5/c1-3(8)7-4(6(11)12)2-5(9)10/h4H,2H2,1H3,(H,7,8)(H,9,10)(H,11,12)/t4-/m0/s1 OTCCIMWXFLJLIA-BYPYZUCNSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0400_00174 C7H7NO3 1.2513513 C1=CC(=C(C=C1C(=O)O)N)O InChI=1S/C7H7NO3/c8-5-3-4(7(10)11)1-2-6(5)9/h1-3,9H,8H2,(H,10,11) MRBKRZAPGUCWOS-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Benzoic acids and derivatives (CHEMONTID:0000176) Hydroxybenzoic acid derivatives (CHEMONTID:0001248) NA (NA) +0400_00175 C5H11NO2S 1.2574553 [2H]C([2H])([2H])SCC[C@@H](C(=O)O)N InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1/i1D3 FFEARJCKVFRZRR-OSIBIXDNSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0400_00176 C6H5NO2 1.2655783 C1=CC(=CN=C1)C(=O)O InChI=1S/C6H5NO2/c8-6(9)5-2-1-3-7-4-5/h1-4H,(H,8,9) PVNIIMVLHYAWGP-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Pyridines and derivatives (CHEMONTID:0000089) Pyridinecarboxylic acids and derivatives (CHEMONTID:0001322) Pyridinecarboxylic acids (CHEMONTID:0002414) NA (NA) +0400_00177 C5H11NO2S 1.2710723 CSCC[C@@H](C(=O)O)N InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 FFEARJCKVFRZRR-BYPYZUCNSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0400_00178 C9H11NO4 1.2873823 C1=CC(=C(C=C1C[C@@H](C(=O)O)N)O)O InChI=1S/C9H11NO4/c10-6(9(13)14)3-5-1-2-7(11)8(12)4-5/h1-2,4,6,11-12H,3,10H2,(H,13,14)/t6-/m0/s1 WTDRDQBEARUVNC-LURJTMIESA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0400_00179 C9H13N3O4 1.2905895 C1[C@@H]([C@H](O[C@H]1N2C=CC(=NC2=O)N)CO)O InChI=1S/C9H13N3O4/c10-7-1-2-12(9(15)11-7)8-3-5(14)6(4-13)16-8/h1-2,5-6,8,13-14H,3-4H2,(H2,10,11,15)/t5-,6+,8+/m0/s1 CKTSBUTUHBMZGZ-SHYZEUOFSA-N Organic compounds (CHEMONTID:0000000) Nucleosides, nucleotides, and analogues (CHEMONTID:0000289) Pyrimidine nucleosides (CHEMONTID:0000480) Pyrimidine 2'-deoxyribonucleosides (CHEMONTID:0002180) NA (NA) NA (NA) +0400_00180 C10H13N4O8P 1.2980709 C1=NC2=C(C(=O)N1)N=CN2[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O InChI=1S/C10H13N4O8P/c15-6-4(1-21-23(18,19)20)22-10(7(6)16)14-3-13-5-8(14)11-2-12-9(5)17/h2-4,6-7,10,15-16H,1H2,(H,11,12,17)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1 GRSZFWQUAKGDAV-KQYNXXCUSA-N Organic compounds (CHEMONTID:0000000) Nucleosides, nucleotides, and analogues (CHEMONTID:0000289) Purine nucleotides (CHEMONTID:0001506) Purine ribonucleotides (CHEMONTID:0001544) Purine ribonucleoside monophosphates (CHEMONTID:0001617) NA (NA) +0400_00181 C7H7NO3 1.3170674 C1=C(C=C(C=C1N)O)C(=O)O InChI=1S/C7H7NO3/c8-5-1-4(7(10)11)2-6(9)3-5/h1-3,9H,8H2,(H,10,11) QPEJHSFTZVMSJH-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Benzoic acids and derivatives (CHEMONTID:0000176) Hydroxybenzoic acid derivatives (CHEMONTID:0001248) NA (NA) +0400_00182 C7H5NO4 1.3471462 C1=CC(=C(N=C1)C(=O)O)C(=O)O InChI=1S/C7H5NO4/c9-6(10)4-2-1-3-8-5(4)7(11)12/h1-3H,(H,9,10)(H,11,12) GJAWHXHKYYXBSV-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Pyridines and derivatives (CHEMONTID:0000089) Pyridinecarboxylic acids and derivatives (CHEMONTID:0001322) Pyridinecarboxylic acids (CHEMONTID:0002414) NA (NA) +0400_00183 C9H13N2O8P 1.3504506 C1[C@@H]([C@H](O[C@H]1N2C=CC(=O)NC2=O)COP(=O)(O)O)O InChI=1S/C9H13N2O8P/c12-5-3-8(11-2-1-7(13)10-9(11)14)19-6(5)4-18-20(15,16)17/h1-2,5-6,8,12H,3-4H2,(H,10,13,14)(H2,15,16,17)/t5-,6+,8+/m0/s1 JSRLJPSBLDHEIO-SHYZEUOFSA-N Organic compounds (CHEMONTID:0000000) Nucleosides, nucleotides, and analogues (CHEMONTID:0000289) Pyrimidine nucleotides (CHEMONTID:0001509) Pyrimidine deoxyribonucleotides (CHEMONTID:0002148) Pyrimidine deoxyribonucleoside monophosphates (CHEMONTID:0002151) Pyrimidine 2'-deoxyribonucleoside monophosphates (CHEMONTID:0002158) +0400_00184 C8H11NO2 1.3547403 C1=CC(=C(C=C1CCN)O)O InChI=1S/C8H11NO2/c9-4-3-6-1-2-7(10)8(11)5-6/h1-2,5,10-11H,3-4,9H2 VYFYYTLLBUKUHU-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Phenols (CHEMONTID:0000134) Benzenediols (CHEMONTID:0001286) Catechols (CHEMONTID:0000135) Catecholamines and derivatives (CHEMONTID:0000182) +0400_00185 C8H13NO6 1.3638872 C(COC(=O)CCC(=O)O)[C@@H](C(=O)O)N InChI=1S/C8H13NO6/c9-5(8(13)14)3-4-15-7(12)2-1-6(10)11/h5H,1-4,9H2,(H,10,11)(H,13,14)/t5-/m0/s1 GNISQJGXJIDKDJ-YFKPBYRVSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0400_00186 C5H4N4O 1.3837483 C1=NC2=C(N1)C(=O)NC=N2 InChI=1S/C5H4N4O/c10-5-3-4(7-1-6-3)8-2-9-5/h1-2H,(H2,6,7,8,9,10) FDGQSTZJBFJUBT-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Imidazopyrimidines (CHEMONTID:0001797) Purines and purine derivatives (CHEMONTID:0000245) Purinones (CHEMONTID:0000597) Hypoxanthines (CHEMONTID:0000246) +0400_00187 C6H6N2O 1.4017233 C1=CC(=CN=C1)C(=O)N InChI=1S/C6H6N2O/c7-6(9)5-2-1-3-8-4-5/h1-4H,(H2,7,9) DFPAKSUCGFBDDF-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Pyridines and derivatives (CHEMONTID:0000089) Pyridinecarboxylic acids and derivatives (CHEMONTID:0001322) Pyridinecarboxamides (CHEMONTID:0001326) Nicotinamides (CHEMONTID:0002253) +0400_00188 C10H13N4O9P 1.4091226 C1=NC2=C(N1[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O)NC(=O)NC2=O InChI=1S/C10H13N4O9P/c15-5-3(1-22-24(19,20)21)23-9(6(5)16)14-2-11-4-7(14)12-10(18)13-8(4)17/h2-3,5-6,9,15-16H,1H2,(H2,19,20,21)(H2,12,13,17,18)/t3-,5-,6-,9-/m1/s1 DCTLYFZHFGENCW-UUOKFMHZSA-N Organic compounds (CHEMONTID:0000000) Nucleosides, nucleotides, and analogues (CHEMONTID:0000289) Purine nucleotides (CHEMONTID:0001506) Purine ribonucleotides (CHEMONTID:0001544) Purine ribonucleoside monophosphates (CHEMONTID:0001617) NA (NA) +0400_00189 C6H7NO 1.4217393 C1=CC=C(C(=C1)N)O InChI=1S/C6H7NO/c7-5-3-1-2-4-6(5)8/h1-4,8H,7H2 CDAWCLOXVUBKRW-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Aniline and substituted anilines (CHEMONTID:0000284) NA (NA) NA (NA) +0400_00190 C6H8O7 1.4332242 C(C(=O)O)C(CC(=O)O)(C(=O)O)O InChI=1S/C6H8O7/c7-3(8)1-6(13,5(11)12)2-4(9)10/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12) KRKNYBCHXYNGOX-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Tricarboxylic acids and derivatives (CHEMONTID:0001986) NA (NA) NA (NA) +0400_00191 C5H4N2O4 1.5067842 C1=C(C(=O)NC(=O)N1)C(=O)O InChI=1S/C5H4N2O4/c8-3-2(4(9)10)1-6-5(11)7-3/h1H,(H,9,10)(H2,6,7,8,11) ZXYAAVBXHKCJJB-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Diazines (CHEMONTID:0001346) Pyrimidines and pyrimidine derivatives (CHEMONTID:0000075) Pyrimidinecarboxylic acids and derivatives (CHEMONTID:0001319) Pyrimidinecarboxylic acids (CHEMONTID:0002415) +0400_00192 C8H11NO3 1.5355242 CC1=NC=C(C(=C1O)CO)CO InChI=1S/C8H11NO3/c1-5-8(12)7(4-11)6(3-10)2-9-5/h2,10-12H,3-4H2,1H3 LXNHXLLTXMVWPM-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Pyridines and derivatives (CHEMONTID:0000089) Pyridoxines (CHEMONTID:0001948) NA (NA) NA (NA) +0400_00193 C7H7NO3 1.5440922 C1=CC(=C(C=C1N)C(=O)O)O InChI=1S/C7H7NO3/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3,9H,8H2,(H,10,11) KBOPZPXVLCULAV-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Benzoic acids and derivatives (CHEMONTID:0000176) Aminobenzoic acids and derivatives (CHEMONTID:0000281) Aminobenzoic acids (CHEMONTID:0002948) +0400_00194 C7H7NO3 1.5440922 C1=CC(=C(C(=C1)N)O)C(=O)O InChI=1S/C7H7NO3/c8-5-3-1-2-4(6(5)9)7(10)11/h1-3,9H,8H2,(H,10,11) IQGMRVWUTCYCST-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Benzoic acids and derivatives (CHEMONTID:0000176) Hydroxybenzoic acid derivatives (CHEMONTID:0001248) Salicylic acid and derivatives (CHEMONTID:0000487) +0400_00195 C5H7NO3 1.555746 C1CC(=O)NC1C(=O)O InChI=1S/C5H7NO3/c7-4-2-1-3(6-4)5(8)9/h3H,1-2H2,(H,6,7)(H,8,9) ODHCTXKNWHHXJC-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0400_00196 C5H7NO3 1.5567192 C1CC(=O)N[C@H]1C(=O)O InChI=1S/C5H7NO3/c7-4-2-1-3(6-4)5(8)9/h3H,1-2H2,(H,6,7)(H,8,9)/t3-/m1/s1 ODHCTXKNWHHXJC-GSVOUGTGSA-N Organic compounds (CHEMONTID:0000000) 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compounds (CHEMONTID:0000002) Imidazopyrimidines (CHEMONTID:0001797) Purines and purine derivatives (CHEMONTID:0000245) Purinones (CHEMONTID:0000597) Hypoxanthines (CHEMONTID:0000246) +0400_00232 C5H6N2O2 1.8832988 CC1=CNC(=O)NC1=O InChI=1S/C5H6N2O2/c1-3-2-6-5(9)7-4(3)8/h2H,1H3,(H2,6,7,8,9) RWQNBRDOKXIBIV-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Diazines (CHEMONTID:0001346) Pyrimidines and pyrimidine derivatives (CHEMONTID:0000075) Hydroxypyrimidines (CHEMONTID:0004161) NA (NA) +0400_00233 C6H13NO2 1.8875583 [2H]C([2H])([2H])C(C)C[C@@H](C(=O)O)N InChI=1S/C6H13NO2/c1-4(2)3-5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t5-/m0/s1/i1D3/t4?,5- ROHFNLRQFUQHCH-LONBSJBQSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and 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compounds (CHEMONTID:0000002) Indoles and derivatives (CHEMONTID:0000211) Tryptamines and derivatives (CHEMONTID:0000183) Serotonins (CHEMONTID:0001637) NA (NA) +0400_00237 C10H7NO2 1.9068689 C1=CC=C2C(=C1)C(=CC=N2)C(=O)O InChI=1S/C10H7NO2/c12-10(13)8-5-6-11-9-4-2-1-3-7(8)9/h1-6H,(H,12,13) VQMSRUREDGBWKT-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Quinolines and derivatives (CHEMONTID:0001253) Quinoline carboxylic acids (CHEMONTID:0002552) NA (NA) NA (NA) +0400_00238 C11H19NO8 1.9122418 C[C@H](C(=O)O)O[C@H]1[C@@H]([C@H](OC([C@@H]1NC(=O)C)O)CO)O InChI=1S/C11H19NO8/c1-4(10(16)17)19-9-7(12-5(2)14)11(18)20-6(3-13)8(9)15/h4,6-9,11,13,15,18H,3H2,1-2H3,(H,12,14)(H,16,17)/t4-,6-,7-,8-,9-,11?/m1/s1 MNLRQHMNZILYPY-MKFCKLDKSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbohydrates and carbohydrate conjugates (CHEMONTID:0000011) Aminosaccharides 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InChI=1S/C10H12N4O5/c15-1-4-6(16)7(17)10(19-4)14-3-13-5-8(14)11-2-12-9(5)18/h2-4,6-7,10,15-17H,1H2,(H,11,12,18)/t4-,6-,7-,10-/m1/s1 UGQMRVRMYYASKQ-KQYNXXCUSA-N Organic compounds (CHEMONTID:0000000) Nucleosides, nucleotides, and analogues (CHEMONTID:0000289) Purine nucleosides (CHEMONTID:0000479) NA (NA) NA (NA) NA (NA) +0400_00242 C5H5NO 1.944314 C1=CC(=O)NC=C1 InChI=1S/C5H5NO/c7-5-3-1-2-4-6-5/h1-4H,(H,6,7) UBQKCCHYAOITMY-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Pyridines and derivatives (CHEMONTID:0000089) Hydropyridines (CHEMONTID:0002224) Pyridinones (CHEMONTID:0001160) NA (NA) +0400_00243 C6H6O3 1.9447825 C1=CC(=C(C(=C1)O)O)O InChI=1S/C6H6O3/c7-4-2-1-3-5(8)6(4)9/h1-3,7-9H WQGWDDDVZFFDIG-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Phenols (CHEMONTID:0000134) Benzenetriols and derivatives (CHEMONTID:0001310) Pyrogallols and derivatives (CHEMONTID:0000397) 5-unsubstituted pyrrogallols (CHEMONTID:0004657) +0400_00244 C6H11NO3 1.9467409 CC(=O)NCCCC(=O)O InChI=1S/C6H11NO3/c1-5(8)7-4-2-3-6(9)10/h2-4H2,1H3,(H,7,8)(H,9,10) UZTFMUBKZQVKLK-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Gamma amino acids and derivatives (CHEMONTID:0001880) +0400_00245 C10H12N5O6P 1.9541828 C1[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=NC4=C(N=CN=C43)N)O)OP(=O)(O1)O InChI=1S/C10H12N5O6P/c11-8-5-9(13-2-12-8)15(3-14-5)10-6(16)7-4(20-10)1-19-22(17,18)21-7/h2-4,6-7,10,16H,1H2,(H,17,18)(H2,11,12,13)/t4-,6-,7-,10-/m1/s1 IVOMOUWHDPKRLL-KQYNXXCUSA-N Organic compounds (CHEMONTID:0000000) Nucleosides, nucleotides, and analogues (CHEMONTID:0000289) Purine nucleotides (CHEMONTID:0001506) Cyclic purine nucleotides (CHEMONTID:0001491) 3',5'-cyclic purine nucleotides (CHEMONTID:0001502) NA (NA) +0400_00246 C6H13NO2 1.9553969 CCCC[C@@H](C(=O)O)N InChI=1S/C6H13NO2/c1-2-3-4-5(7)6(8)9/h5H,2-4,7H2,1H3,(H,8,9)/t5-/m0/s1 LRQKBLKVPFOOQJ-YFKPBYRVSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0400_00247 C6H5NO3 1.9581576 C1=CC(=O)NC=C1C(=O)O InChI=1S/C6H5NO3/c8-5-2-1-4(3-7-5)6(9)10/h1-3H,(H,7,8)(H,9,10) BLHCMGRVFXRYRN-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Pyridines and derivatives (CHEMONTID:0000089) Pyridinecarboxylic acids and derivatives (CHEMONTID:0001322) Pyridinecarboxylic acids (CHEMONTID:0002414) NA (NA) +0400_00248 C6H13NO2 1.9702367 CC[C@@H](C)[C@@H](C(=O)O)N InChI=1S/C6H13NO2/c1-3-4(2)5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t4-,5+/m1/s1 AGPKZVBTJJNPAG-UHNVWZDZSA-N Organic 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derivatives (CHEMONTID:0000211) Tryptamines and derivatives (CHEMONTID:0000183) Serotonins (CHEMONTID:0001637) NA (NA) +0400_00251 C6H10O3 1.9789921 C[C@@]1(CCOC(=O)C1)O InChI=1S/C6H10O3/c1-6(8)2-3-9-5(7)4-6/h8H,2-4H2,1H3/t6-/m0/s1 JYVXNLLUYHCIIH-LURJTMIESA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Lactones (CHEMONTID:0000050) Delta valerolactones (CHEMONTID:0001244) NA (NA) NA (NA) +0400_00252 C7H9N 1.9867783 C1=CC=C(C=C1)CN InChI=1S/C7H9N/c8-6-7-4-2-1-3-5-7/h1-5H,6,8H2 WGQKYBSKWIADBV-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Phenylmethylamines (CHEMONTID:0000185) NA (NA) NA (NA) +0400_00253 C10H12N5O7P 1.9895071 C1[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=NC4=C3N=C(NC4=O)N)O)OP(=O)(O1)O InChI=1S/C10H12N5O7P/c11-10-13-7-4(8(17)14-10)12-2-15(7)9-5(16)6-3(21-9)1-20-23(18,19)22-6/h2-3,5-6,9,16H,1H2,(H,18,19)(H3,11,13,14,17)/t3-,5-,6-,9-/m1/s1 ZOOGRGPOEVQQDX-UUOKFMHZSA-N Organic compounds (CHEMONTID:0000000) Nucleosides, nucleotides, and analogues (CHEMONTID:0000289) Purine nucleotides (CHEMONTID:0001506) Cyclic purine nucleotides (CHEMONTID:0001491) 3',5'-cyclic purine nucleotides (CHEMONTID:0001502) NA (NA) +0400_00254 C6H10O3 1.9935699 CC1(CCOC(=O)C1)O InChI=1S/C6H10O3/c1-6(8)2-3-9-5(7)4-6/h8H,2-4H2,1H3 JYVXNLLUYHCIIH-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Lactones (CHEMONTID:0000050) Delta valerolactones (CHEMONTID:0001244) NA (NA) NA (NA) +0400_00255 C9H13NO2 1.9937413 COC1=C(C=CC(=C1)CCN)O InChI=1S/C9H13NO2/c1-12-9-6-7(4-5-10)2-3-8(9)11/h2-3,6,11H,4-5,10H2,1H3 DIVQKHQLANKJQO-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Phenols (CHEMONTID:0000134) Methoxyphenols (CHEMONTID:0000190) NA (NA) NA (NA) +0400_00256 C13H21N3O 2.0126521 CCN(CC)CCNC(=O)C1=CC=C(C=C1)N InChI=1S/C13H21N3O/c1-3-16(4-2)10-9-15-13(17)11-5-7-12(14)8-6-11/h5-8H,3-4,9-10,14H2,1-2H3,(H,15,17) REQCZEXYDRLIBE-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Benzoic acids and derivatives (CHEMONTID:0000176) Aminobenzoic acids and derivatives (CHEMONTID:0000281) Aminobenzamides (CHEMONTID:0001917) +0400_00257 C8H11NO 2.0384457 C1=CC=C(C=C1)C(CN)O InChI=1S/C8H11NO/c9-6-8(10)7-4-2-1-3-5-7/h1-5,8,10H,6,9H2 ULSIYEODSMZIPX-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic nitrogen compounds (CHEMONTID:0004707) Organonitrogen compounds (CHEMONTID:0000278) Amines (CHEMONTID:0002449) Aralkylamines (CHEMONTID:0003899) NA (NA) +0400_00258 C11H16N2O2 2.0419678 CC[C@H]1[C@H](COC1=O)CC2=CN=CN2C InChI=1S/C11H16N2O2/c1-3-10-8(6-15-11(10)14)4-9-5-12-7-13(9)2/h5,7-8,10H,3-4,6H2,1-2H3/t8-,10-/m0/s1 QCHFTSOMWOSFHM-WPRPVWTQSA-N Organic compounds (CHEMONTID:0000000) Alkaloids and derivatives (CHEMONTID:0000279) NA (NA) NA (NA) NA (NA) NA (NA) +0400_00259 C10H12N4O6 2.0909203 C1=NC2=C(N1[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)NC(=O)NC2=O InChI=1S/C10H12N4O6/c15-1-3-5(16)6(17)9(20-3)14-2-11-4-7(14)12-10(19)13-8(4)18/h2-3,5-6,9,15-17H,1H2,(H2,12,13,18,19)/t3-,5-,6-,9-/m1/s1 UBORTCNDUKBEOP-UUOKFMHZSA-N Organic compounds (CHEMONTID:0000000) Nucleosides, nucleotides, and analogues (CHEMONTID:0000289) Purine nucleosides (CHEMONTID:0000479) NA (NA) NA (NA) NA (NA) +0400_00260 C6H6N4O3 2.0987218 CN1C(=O)C2=C(NC(=O)N2)NC1=O InChI=1S/C6H6N4O3/c1-10-4(11)2-3(9-6(10)13)8-5(12)7-2/h1H3,(H,9,13)(H2,7,8,12) QFDRTQONISXGJA-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Imidazopyrimidines (CHEMONTID:0001797) Purines and purine derivatives (CHEMONTID:0000245) Xanthines (CHEMONTID:0000247) NA (NA) +0400_00261 C4H5NO4S 2.1184862 CC1=CC(=O)NS(=O)(=O)O1 InChI=1S/C4H5NO4S/c1-3-2-4(6)5-10(7,8)9-3/h2H,1H3,(H,5,6) YGCFIWIQZPHFLU-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Organic sulfuric acids and derivatives (CHEMONTID:0000403) NA (NA) NA (NA) NA (NA) +0400_00262 C6H6N4O2 2.1747404 CN1C2=C(C(=O)NC1=O)NC=N2 InChI=1S/C6H6N4O2/c1-10-4-3(7-2-8-4)5(11)9-6(10)12/h2H,1H3,(H,7,8)(H,9,11,12) GMSNIKWWOQHZGF-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Imidazopyrimidines (CHEMONTID:0001797) Purines and purine derivatives (CHEMONTID:0000245) Xanthines (CHEMONTID:0000247) NA (NA) +0400_00263 C7H6O3 2.1890081 C1=CC=C(C(=C1)C(=O)O)O InChI=1S/C7H6O3/c8-6-4-2-1-3-5(6)7(9)10/h1-4,8H,(H,9,10) YGSDEFSMJLZEOE-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Benzoic acids and derivatives (CHEMONTID:0000176) Hydroxybenzoic acid derivatives (CHEMONTID:0001248) Salicylic acid and derivatives (CHEMONTID:0000487) +0400_00264 C10H12N2O3 2.203979 C1=CC=C(C(=C1)C(=O)CC(C(=O)O)N)N InChI=1S/C10H12N2O3/c11-7-4-2-1-3-6(7)9(13)5-8(12)10(14)15/h1-4,8H,5,11-12H2,(H,14,15) YGPSJZOEDVAXAB-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbonyl compounds (CHEMONTID:0001831) Ketones (CHEMONTID:0000118) Aryl ketones (CHEMONTID:0003670) +0400_00265 C8H8O4 2.2288594 C1=CC(=C(C=C1O)CC(=O)O)O InChI=1S/C8H8O4/c9-6-1-2-7(10)5(3-6)4-8(11)12/h1-3,9-10H,4H2,(H,11,12) IGMNYECMUMZDDF-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Phenylacetic acids (CHEMONTID:0000418) 2(hydroxyphenyl)acetic acids (CHEMONTID:0004644) NA (NA) +0400_00266 C15H23N3O4S 2.235128 CCN1CCCC1CNC(=O)C2=C(C=CC(=C2)S(=O)(=O)N)OC InChI=1S/C15H23N3O4S/c1-3-18-8-4-5-11(18)10-17-15(19)13-9-12(23(16,20)21)6-7-14(13)22-2/h6-7,9,11H,3-5,8,10H2,1-2H3,(H,17,19)(H2,16,20,21) BGRJTUBHPOOWDU-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Benzenesulfonamides (CHEMONTID:0000031) NA (NA) NA (NA) +0400_00267 C10H13N5O3 2.2535259 C[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)O InChI=1S/C10H13N5O3/c1-4-6(16)7(17)10(18-4)15-3-14-5-8(11)12-2-13-9(5)15/h2-4,6-7,10,16-17H,1H3,(H2,11,12,13)/t4-,6-,7-,10-/m1/s1 XGYIMTFOTBMPFP-KQYNXXCUSA-N Organic compounds (CHEMONTID:0000000) Nucleosides, nucleotides, and analogues (CHEMONTID:0000289) 5'-deoxyribonucleosides (CHEMONTID:0004502) NA (NA) NA (NA) NA (NA) +0400_00268 C6H6N4O2 2.2825463 CN1C(=O)C2=C(NC1=O)N=CN2 InChI=1S/C6H6N4O2/c1-10-5(11)3-4(8-2-7-3)9-6(10)12/h2H,1H3,(H,7,8)(H,9,12) MVOYJPOZRLFTCP-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Imidazopyrimidines (CHEMONTID:0001797) Purines and purine derivatives (CHEMONTID:0000245) Xanthines (CHEMONTID:0000247) NA (NA) +0400_00269 C10H14N2O5 2.2879799 CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)CO)O InChI=1S/C10H14N2O5/c1-5-3-12(10(16)11-9(5)15)8-2-6(14)7(4-13)17-8/h3,6-8,13-14H,2,4H2,1H3,(H,11,15,16)/t6-,7+,8+/m0/s1 IQFYYKKMVGJFEH-XLPZGREQSA-N Organic compounds (CHEMONTID:0000000) Nucleosides, nucleotides, and analogues (CHEMONTID:0000289) Pyrimidine nucleosides (CHEMONTID:0000480) Pyrimidine 2'-deoxyribonucleosides (CHEMONTID:0002180) NA (NA) NA (NA) +0400_00270 C13H22N4O3S 2.3152821 CN/C(=C\[N+](=O)[O-])/NCCSCC1=CC=C(O1)CN(C)C InChI=1S/C13H22N4O3S/c1-14-13(9-17(18)19)15-6-7-21-10-12-5-4-11(20-12)8-16(2)3/h4-5,9,14-15H,6-8,10H2,1-3H3/b13-9+ VMXUWOKSQNHOCA-UKTHLTGXSA-N Organic compounds (CHEMONTID:0000000) Organic nitrogen compounds (CHEMONTID:0004707) Organonitrogen compounds (CHEMONTID:0000278) Amines (CHEMONTID:0002449) Aralkylamines (CHEMONTID:0003899) NA (NA) +0400_00271 C11H15N5O4 2.3303677 CN1C=NC2=C(C1=N)N=CN2[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O InChI=1S/C11H15N5O4/c1-15-3-14-10-6(9(15)12)13-4-16(10)11-8(19)7(18)5(2-17)20-11/h3-5,7-8,11-12,17-19H,2H2,1H3/t5-,7-,8-,11-/m1/s1 GFYLSDSUCHVORB-IOSLPCCCSA-N Organic compounds (CHEMONTID:0000000) Nucleosides, nucleotides, and analogues (CHEMONTID:0000289) Purine nucleosides (CHEMONTID:0000479) NA (NA) NA (NA) NA (NA) +0400_00272 C13H21NO3 2.3356622 CC(C)(C)NC[C@@H](C1=CC(=C(C=C1)O)CO)O InChI=1S/C13H21NO3/c1-13(2,3)14-7-12(17)9-4-5-11(16)10(6-9)8-15/h4-6,12,14-17H,7-8H2,1-3H3/t12-/m0/s1 NDAUXUAQIAJITI-LBPRGKRZSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Benzyl alcohols (CHEMONTID:0000033) NA (NA) NA (NA) +0400_00273 C11H13NO3 2.3444555 C1=CC=C(C=C1)CCC(=O)NCC(=O)O InChI=1S/C11H13NO3/c13-10(12-8-11(14)15)7-6-9-4-2-1-3-5-9/h1-5H,6-8H2,(H,12,13)(H,14,15) YEIQSAXUPKPPBN-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0400_00274 C14H22N2O3 2.3480488 CC(C)NCC(COC1=CC=C(C=C1)CC(=O)N)O InChI=1S/C14H22N2O3/c1-10(2)16-8-12(17)9-19-13-5-3-11(4-6-13)7-14(15)18/h3-6,10,12,16-17H,7-9H2,1-2H3,(H2,15,18) METKIMKYRPQLGS-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Phenylacetamides (CHEMONTID:0002363) NA (NA) NA (NA) +0400_00275 C6H11NO3 2.3596654 CCCC(=O)NCC(=O)O InChI=1S/C6H11NO3/c1-2-3-5(8)7-4-6(9)10/h2-4H2,1H3,(H,7,8)(H,9,10) WPSSBBPLVMTKRN-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0400_00276 C6H6O4 2.3642387 C1=C(OC(=C1)C(=O)O)CO InChI=1S/C6H6O4/c7-3-4-1-2-5(10-4)6(8)9/h1-2,7H,3H2,(H,8,9) PCSKKIUURRTAEM-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Furans (CHEMONTID:0000076) Furoic acid and derivatives (CHEMONTID:0004758) Furoic acids (CHEMONTID:0001448) NA (NA) +0400_00277 C6H8N2O2 2.3837482 CN1C=CC(=O)N(C1=O)C InChI=1S/C6H8N2O2/c1-7-4-3-5(9)8(2)6(7)10/h3-4H,1-2H3 JSDBKAHWADVXFU-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Diazines (CHEMONTID:0001346) Pyrimidines and pyrimidine derivatives (CHEMONTID:0000075) Pyrimidones (CHEMONTID:0000291) NA (NA) +0400_00278 C7H7NO2 2.405213 C1=CC(=CC=C1C(=O)O)N InChI=1S/C7H7NO2/c8-6-3-1-5(2-4-6)7(9)10/h1-4H,8H2,(H,9,10) ALYNCZNDIQEVRV-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Benzoic acids and derivatives (CHEMONTID:0000176) Aminobenzoic acids and derivatives (CHEMONTID:0000281) Aminobenzoic acids (CHEMONTID:0002948) +0400_00279 C9H10N2O5 2.436641 C1=CC(=C(C=C1C[C@@H](C(=O)O)N)[N+](=O)[O-])O InChI=1S/C9H10N2O5/c10-6(9(13)14)3-5-1-2-8(12)7(4-5)11(15)16/h1-2,4,6,12H,3,10H2,(H,13,14)/t6-/m0/s1 FBTSQILOGYXGMD-LURJTMIESA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0400_00280 C11H13N3O 2.4408008 C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)N)N InChI=1S/C11H13N3O/c12-9(11(13)15)5-7-6-14-10-4-2-1-3-8(7)10/h1-4,6,9,14H,5,12H2,(H2,13,15)/t9-/m0/s1 JLSKPBDKNIXMBS-VIFPVBQESA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Indoles and derivatives (CHEMONTID:0000211) Tryptamines and derivatives (CHEMONTID:0000183) NA (NA) NA (NA) +0400_00281 C7H8N4O3 2.4723269 CN1C2=C(C(=O)N(C1=O)C)NC(=O)N2 InChI=1S/C7H8N4O3/c1-10-4-3(8-6(13)9-4)5(12)11(2)7(10)14/h1-2H3,(H2,8,9,13) OTSBKHHWSQYEHK-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Imidazopyrimidines (CHEMONTID:0001797) Purines and purine derivatives (CHEMONTID:0000245) Xanthines (CHEMONTID:0000247) NA (NA) +0400_00282 C7H8N4O2 2.4968001 CN1C=NC2=C1C(=O)NC(=O)N2C InChI=1S/C7H8N4O2/c1-10-3-8-5-4(10)6(12)9-7(13)11(5)2/h3H,1-2H3,(H,9,12,13) YAPQBXQYLJRXSA-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Imidazopyrimidines (CHEMONTID:0001797) Purines and purine derivatives (CHEMONTID:0000245) Xanthines (CHEMONTID:0000247) NA (NA) +0400_00283 C9H10N2O4 2.5016855 C1=CC(=CC=C1C[C@H](C(=O)O)N)[N+](=O)[O-] InChI=1S/C9H10N2O4/c10-8(9(12)13)5-6-1-3-7(4-2-6)11(14)15/h1-4,8H,5,10H2,(H,12,13)/t8-/m1/s1 GTVVZTAFGPQSPC-MRVPVSSYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0400_00284 C8H9NO2 2.5115442 CC(=O)NC1=CC=C(C=C1)O InChI=1S/C8H9NO2/c1-6(10)9-7-2-4-8(11)5-3-7/h2-5,11H,1H3,(H,9,10) RZVAJINKPMORJF-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Phenols (CHEMONTID:0000134) 1-hydroxy-2-unsubstituted benzenoids (CHEMONTID:0004646) NA (NA) NA (NA) +0400_00285 C9H17NO5 2.5628484 CC(C)(CO)[C@H](C(=O)NCCC(=O)O)O InChI=1S/C9H17NO5/c1-9(2,5-11)7(14)8(15)10-4-3-6(12)13/h7,11,14H,3-5H2,1-2H3,(H,10,15)(H,12,13)/t7-/m0/s1 GHOKWGTUZJEAQD-ZETCQYMHSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Alcohols and polyols (CHEMONTID:0000129) Secondary alcohols (CHEMONTID:0001661) NA (NA) +0400_00286 C9H17NO5 2.5650445 CC(C)(CO)C(C(=O)NCCC(=O)O)O InChI=1S/C9H17NO5/c1-9(2,5-11)7(14)8(15)10-4-3-6(12)13/h7,11,14H,3-5H2,1-2H3,(H,10,15)(H,12,13) GHOKWGTUZJEAQD-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Beta amino acids and derivatives (CHEMONTID:0001878) +0400_00287 C7H7NO3 2.5711124 C1=CC(=C(C(=C1)O)N)C(=O)O InChI=1S/C7H7NO3/c8-6-4(7(10)11)2-1-3-5(6)9/h1-3,9H,8H2,(H,10,11) WJXSWCUQABXPFS-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Benzoic acids and derivatives (CHEMONTID:0000176) Hydroxybenzoic acid derivatives (CHEMONTID:0001248) NA (NA) +0400_00288 C5H8O4 2.5791297 CC(CC(=O)O)C(=O)O InChI=1S/C5H8O4/c1-3(5(8)9)2-4(6)7/h3H,2H2,1H3,(H,6,7)(H,8,9) WXUAQHNMJWJLTG-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Fatty Acyls (CHEMONTID:0003909) Fatty acids and conjugates (CHEMONTID:0000262) Branched fatty acids (CHEMONTID:0000338) Methyl-branched fatty acids (CHEMONTID:0003544) +0400_00289 C7H6O5 2.5875478 C1=CC(=C(C(=C1C(=O)O)O)O)O InChI=1S/C7H6O5/c8-4-2-1-3(7(11)12)5(9)6(4)10/h1-2,8-10H,(H,11,12) BRRSNXCXLSVPFC-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Benzoic acids and derivatives (CHEMONTID:0000176) Hydroxybenzoic acid derivatives (CHEMONTID:0001248) Salicylic acid and derivatives (CHEMONTID:0000487) +0400_00290 C8H17NO2 2.5940922 C(CCCC(=O)O)CCCN InChI=1S/C8H17NO2/c9-7-5-3-1-2-4-6-8(10)11/h1-7,9H2,(H,10,11) UQXNEWQGGVUVQA-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Fatty Acyls (CHEMONTID:0003909) Fatty acids and conjugates (CHEMONTID:0000262) Medium-chain fatty acids (CHEMONTID:0003086) NA (NA) +0400_00291 C9H13N 2.6078642 CNCCC1=CC=CC=C1 InChI=1S/C9H13N/c1-10-8-7-9-5-3-2-4-6-9/h2-6,10H,7-8H2,1H3 SASNBVQSOZSTPD-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Phenethylamines (CHEMONTID:0000186) NA (NA) NA (NA) +0400_00292 C10H15N 2.6141405 CN(C)CCC1=CC=CC=C1 InChI=1S/C10H15N/c1-11(2)9-8-10-6-4-3-5-7-10/h3-7H,8-9H2,1-2H3 TXOFSCODFRHERQ-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Phenethylamines (CHEMONTID:0000186) NA (NA) NA (NA) +0400_00293 C7H5NO3S 2.663483 C1=CC=C2C(=C1)C(=O)NS2(=O)=O InChI=1S/C7H5NO3S/c9-7-5-3-1-2-4-6(5)12(10,11)8-7/h1-4H,(H,8,9) CVHZOJJKTDOEJC-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Benzothiazoles (CHEMONTID:0000311) NA (NA) NA (NA) NA (NA) +0400_00294 C6H8O4 2.667672 C(/C=C/CC(=O)O)C(=O)O InChI=1S/C6H8O4/c7-5(8)3-1-2-4-6(9)10/h1-2H,3-4H2,(H,7,8)(H,9,10)/b2-1+ YHGNXQAFNHCBTK-OWOJBTEDSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Fatty Acyls (CHEMONTID:0003909) Fatty acids and conjugates (CHEMONTID:0000262) Medium-chain fatty acids (CHEMONTID:0003086) NA (NA) +0400_00295 C7H7NO3 2.6924572 C1=CC(=C(C=C1N)O)C(=O)O InChI=1S/C7H7NO3/c8-4-1-2-5(7(10)11)6(9)3-4/h1-3,9H,8H2,(H,10,11) WUBBRNOQWQTFEX-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Benzoic acids and derivatives (CHEMONTID:0000176) Hydroxybenzoic acid derivatives (CHEMONTID:0001248) Salicylic acid and derivatives (CHEMONTID:0000487) +0400_00296 C6H6O3 2.7664592 CC1=C(C(=O)C=CO1)O InChI=1S/C6H6O3/c1-4-6(8)5(7)2-3-9-4/h2-3,8H,1H3 XPCTZQVDEJYUGT-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Pyrans (CHEMONTID:0000086) Pyranones and derivatives (CHEMONTID:0000481) NA (NA) NA (NA) +0400_00297 C15H16O9 2.7750148 C1=CC(=O)OC2=CC(=C(C=C21)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O InChI=1S/C15H16O9/c16-5-10-12(19)13(20)14(21)15(24-10)23-9-3-6-1-2-11(18)22-8(6)4-7(9)17/h1-4,10,12-17,19-21H,5H2/t10-,12-,13+,14-,15-/m1/s1 XHCADAYNFIFUHF-TVKJYDDYSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Coumarins and derivatives (CHEMONTID:0000145) Coumarin glycosides (CHEMONTID:0001743) NA (NA) NA (NA) +0400_00298 C6H11NO3S 2.7791139 CSCC[C@H](C(=O)O)NC=O InChI=1S/C6H11NO3S/c1-11-3-2-5(6(9)10)7-4-8/h4-5H,2-3H2,1H3,(H,7,8)(H,9,10)/t5-/m1/s1 PYUSHNKNPOHWEZ-RXMQYKEDSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0400_00299 C7H8N4O3 2.7796198 CN1C2=C(NC1=O)NC(=O)N(C2=O)C InChI=1S/C7H8N4O3/c1-10-3-4(8-6(10)13)9-7(14)11(2)5(3)12/h1-2H3,(H,8,13)(H,9,14) NOFNCLGCUJJPKU-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Imidazopyrimidines (CHEMONTID:0001797) Purines and purine derivatives (CHEMONTID:0000245) Xanthines (CHEMONTID:0000247) NA (NA) +0400_00300 C9H9NO4 2.7971781 C1=CC=C(C=C1)C(=O)NC(C(=O)O)O InChI=1S/C9H9NO4/c11-7(10-8(12)9(13)14)6-4-2-1-3-5-6/h1-5,8,12H,(H,10,11)(H,13,14) GCWCVCCEIQXUQU-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Benzoic acids and derivatives (CHEMONTID:0000176) Benzamides (CHEMONTID:0000178) Hippuric acids and derivatives (CHEMONTID:0000179) +0400_00301 C7H8N4O2 2.7995767 CN1C=NC2=C1C(=O)N(C(=O)N2)C InChI=1S/C7H8N4O2/c1-10-3-8-5-4(10)6(12)11(2)7(13)9-5/h3H,1-2H3,(H,9,13) QUNWUDVFRNGTCO-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Imidazopyrimidines (CHEMONTID:0001797) Purines and purine derivatives (CHEMONTID:0000245) Xanthines (CHEMONTID:0000247) NA (NA) +0400_00302 C11H12N2O2 2.8110853 [2H]C1=C(C(=C2C(=C1[2H])C(=C(N2)[2H])C[C@@H](C(=O)O)N)[2H])[2H] InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1/i1D,2D,3D,4D,6D QIVBCDIJIAJPQS-HLTLGYGQSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Indoles and derivatives (CHEMONTID:0000211) Indolyl carboxylic acids and derivatives (CHEMONTID:0001290) NA (NA) NA (NA) +0400_00303 C11H12N2O2 2.8124479 C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O)N InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 QIVBCDIJIAJPQS-VIFPVBQESA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Indoles and derivatives (CHEMONTID:0000211) Indolyl carboxylic acids and derivatives (CHEMONTID:0001290) NA (NA) NA (NA) +0400_00304 C13H18O7 2.8162533 C1=CC=C(C(=C1)CO)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O InChI=1S/C13H18O7/c14-5-7-3-1-2-4-8(7)19-13-12(18)11(17)10(16)9(6-15)20-13/h1-4,9-18H,5-6H2/t9-,10-,11+,12-,13-/m1/s1 NGFMICBWJRZIBI-UJPOAAIJSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbohydrates and carbohydrate conjugates (CHEMONTID:0000011) Glycosyl compounds (CHEMONTID:0002105) Phenolic glycosides (CHEMONTID:0004165) +0400_00305 C10H12N2 2.8169182 C1=CC=C2C(=C1)C(=CN2)CCN InChI=1S/C10H12N2/c11-6-5-8-7-12-10-4-2-1-3-9(8)10/h1-4,7,12H,5-6,11H2 APJYDQYYACXCRM-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Indoles and derivatives (CHEMONTID:0000211) Tryptamines and derivatives (CHEMONTID:0000183) NA (NA) NA (NA) +0400_00306 C6H6O2 2.8275327 C1=CC(=CC=C1O)O InChI=1S/C6H6O2/c7-5-1-2-6(8)4-3-5/h1-4,7-8H QIGBRXMKCJKVMJ-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Phenols (CHEMONTID:0000134) Benzenediols (CHEMONTID:0001286) Hydroquinones (CHEMONTID:0000136) NA (NA) +0400_00307 C6H10O4 2.8286675 C(CCC(=O)O)CC(=O)O InChI=1S/C6H10O4/c7-5(8)3-1-2-4-6(9)10/h1-4H2,(H,7,8)(H,9,10) WNLRTRBMVRJNCN-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Fatty Acyls (CHEMONTID:0003909) Fatty acids and conjugates (CHEMONTID:0000262) Medium-chain fatty acids (CHEMONTID:0003086) NA (NA) +0400_00308 C15H14O6 2.8448614 C1[C@@H]([C@H](OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)O InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15+/m0/s1 PFTAWBLQPZVEMU-DZGCQCFKSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Flavonoids (CHEMONTID:0000334) Flavans (CHEMONTID:0000337) Flavan-3-ols (CHEMONTID:0003012) Catechins (CHEMONTID:0001584) +0400_00309 C11H15N5O3S 2.8468257 CSC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)O InChI=1S/C11H15N5O3S/c1-20-2-5-7(17)8(18)11(19-5)16-4-15-6-9(12)13-3-14-10(6)16/h3-5,7-8,11,17-18H,2H2,1H3,(H2,12,13,14)/t5-,7-,8-,11-/m1/s1 WUUGFSXJNOTRMR-IOSLPCCCSA-N Organic compounds (CHEMONTID:0000000) Nucleosides, nucleotides, and analogues (CHEMONTID:0000289) 5'-deoxyribonucleosides (CHEMONTID:0004502) 5'-deoxy-5'-thionucleosides (CHEMONTID:0004503) NA (NA) NA (NA) +0400_00310 C9H10O4 2.8653602 C1=CC(=CC=C1CC(C(=O)O)O)O InChI=1S/C9H10O4/c10-7-3-1-6(2-4-7)5-8(11)9(12)13/h1-4,8,10-11H,5H2,(H,12,13) JVGVDSSUAVXRDY-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Phenylpropanoic acids (CHEMONTID:0002551) NA (NA) NA (NA) NA (NA) +0400_00311 C8H8O2 2.8680297 C1=CC=C(C=C1)CC(=O)O InChI=1S/C8H8O2/c9-8(10)6-7-4-2-1-3-5-7/h1-5H,6H2,(H,9,10) WLJVXDMOQOGPHL-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) NA (NA) NA (NA) NA (NA) +0400_00312 C11H14N2 2.8726186 CNCCC1=CNC2=CC=CC=C21 InChI=1S/C11H14N2/c1-12-7-6-9-8-13-11-5-3-2-4-10(9)11/h2-5,8,12-13H,6-7H2,1H3 NCIKQJBVUNUXLW-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Indoles and derivatives (CHEMONTID:0000211) Tryptamines and derivatives (CHEMONTID:0000183) NA (NA) NA (NA) +0400_00313 C5H10O3 2.8736542 CCC(C)(C(=O)O)O InChI=1S/C5H10O3/c1-3-5(2,8)4(6)7/h8H,3H2,1-2H3,(H,6,7) MBIQENSCDNJOIY-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Fatty Acyls (CHEMONTID:0003909) Fatty acids and conjugates (CHEMONTID:0000262) Hydroxy fatty acids (CHEMONTID:0000341) NA (NA) +0400_00314 C11H13NO4 2.8871717 CC(=O)N[C@@H](CC1=CC=C(C=C1)O)C(=O)O InChI=1S/C11H13NO4/c1-7(13)12-10(11(15)16)6-8-2-4-9(14)5-3-8/h2-5,10,14H,6H2,1H3,(H,12,13)(H,15,16)/t10-/m0/s1 CAHKINHBCWCHCF-JTQLQIEISA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0400_00315 C8H7NO 2.8974498 C1=CC2=C(C=CN2)C=C1O InChI=1S/C8H7NO/c10-7-1-2-8-6(5-7)3-4-9-8/h1-5,9-10H LMIQERWZRIFWNZ-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Indoles and derivatives (CHEMONTID:0000211) Hydroxyindoles (CHEMONTID:0004162) NA (NA) NA (NA) +0400_00316 C7H8N4O2 2.8978977 CN1C2=C(C(=O)N(C1=O)C)NC=N2 InChI=1S/C7H8N4O2/c1-10-5-4(8-3-9-5)6(12)11(2)7(10)13/h3H,1-2H3,(H,8,9) ZFXYFBGIUFBOJW-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Imidazopyrimidines (CHEMONTID:0001797) Purines and purine derivatives (CHEMONTID:0000245) Xanthines (CHEMONTID:0000247) NA (NA) +0400_00317 C7H11NO3 2.9006365 C/C=C(\C)/C(=O)NCC(=O)O InChI=1S/C7H11NO3/c1-3-5(2)7(11)8-4-6(9)10/h3H,4H2,1-2H3,(H,8,11)(H,9,10)/b5-3+ WRUSVQOKJIDBLP-HWKANZROSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0400_00318 C7H6O3 2.9133303 C1=CC(=C(C=C1C=O)O)O InChI=1S/C7H6O3/c8-4-5-1-2-6(9)7(10)3-5/h1-4,9-10H IBGBGRVKPALMCQ-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbonyl compounds (CHEMONTID:0001831) Aldehydes (CHEMONTID:0000124) Aryl-aldehydes (CHEMONTID:0003213) +0400_00319 C10H9NO3 2.9242809 C1=CC2=C(C=C1O)C(=CN2)CC(=O)O InChI=1S/C10H9NO3/c12-7-1-2-9-8(4-7)6(5-11-9)3-10(13)14/h1-2,4-5,11-12H,3H2,(H,13,14) DUUGKQCEGZLZNO-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Indoles and derivatives (CHEMONTID:0000211) Indolyl carboxylic acids and derivatives (CHEMONTID:0001290) Indole-3-acetic acid derivatives (CHEMONTID:0001252) NA (NA) +0400_00320 C13H16N2O5 2.9466831 C1=CC=C(C=C1)C[C@@H](C(=O)O)NC(=O)[C@H](CC(=O)O)N InChI=1S/C13H16N2O5/c14-9(7-11(16)17)12(18)15-10(13(19)20)6-8-4-2-1-3-5-8/h1-5,9-10H,6-7,14H2,(H,15,18)(H,16,17)(H,19,20)/t9-,10-/m0/s1 YZQCXOFQZKCETR-UWVGGRQHSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Peptides (CHEMONTID:0000348) NA (NA) +0400_00321 C8H9NO 2.9474896 C1CC2=C(C=CN2)C(=O)C1 InChI=1S/C8H9NO/c10-8-3-1-2-7-6(8)4-5-9-7/h4-5,9H,1-3H2 KASJZXHXXNEULX-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Indoles and derivatives (CHEMONTID:0000211) NA (NA) NA (NA) NA (NA) +0400_00322 C6H10O4 2.967765 CC(CCC(=O)O)C(=O)O InChI=1S/C6H10O4/c1-4(6(9)10)2-3-5(7)8/h4H,2-3H2,1H3,(H,7,8)(H,9,10) AQYCMVICBNBXNA-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Fatty Acyls (CHEMONTID:0003909) Fatty acids and conjugates (CHEMONTID:0000262) Branched fatty acids (CHEMONTID:0000338) Methyl-branched fatty acids (CHEMONTID:0003544) +0400_00323 C7H13NO3 2.9740977 CCC(C)C(=O)NCC(=O)O InChI=1S/C7H13NO3/c1-3-5(2)7(11)8-4-6(9)10/h5H,3-4H2,1-2H3,(H,8,11)(H,9,10) HOACIBQKYRHBOW-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0400_00324 C14H15NO7 2.976551 C1=CC=C2C(=C1)C(=CN2)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)C(=O)O)O)O)O InChI=1S/C14H15NO7/c16-9-10(17)12(13(19)20)22-14(11(9)18)21-8-5-15-7-4-2-1-3-6(7)8/h1-5,9-12,14-18H,(H,19,20)/t9-,10-,11+,12-,14+/m0/s1 KUYNOZVWCFXSNE-BYNIDDHOSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbohydrates and carbohydrate conjugates (CHEMONTID:0000011) Sugar acids and derivatives (CHEMONTID:0000215) Glucuronic acid derivatives (CHEMONTID:0002094) +0400_00325 C7H13NO3S 2.9771112 CC(=O)NC(CCSC)C(=O)O InChI=1S/C7H13NO3S/c1-5(9)8-6(7(10)11)3-4-12-2/h6H,3-4H2,1-2H3,(H,8,9)(H,10,11) XUYPXLNMDZIRQH-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0400_00326 C8H10N4O3 2.9986366 CN1C2=C(NC1=O)N(C(=O)N(C2=O)C)C InChI=1S/C8H10N4O3/c1-10-4-5(9-7(10)14)11(2)8(15)12(3)6(4)13/h1-3H3,(H,9,14) BYXCFUMGEBZDDI-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Imidazopyrimidines (CHEMONTID:0001797) Purines and purine derivatives (CHEMONTID:0000245) Xanthines (CHEMONTID:0000247) NA (NA) +0400_00327 C7H8O3S 2.9989783 CC1=CC=C(C=C1)S(=O)(=O)O InChI=1S/C7H8O3S/c1-6-2-4-7(5-3-6)11(8,9)10/h2-5H,1H3,(H,8,9,10) JOXIMZWYDAKGHI-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Benzenesulfonic acids and derivatives (CHEMONTID:0000032) p-Methylbenzenesulfonates (CHEMONTID:0003278) NA (NA) +0400_00328 C19H19N7O6 3.0054171 C1=CC(=CC=C1C(=O)N[C@@H](CCC(=O)O)C(=O)O)NCC2=CN=C3C(=N2)C(=O)NC(=N3)N InChI=1S/C19H19N7O6/c20-19-25-15-14(17(30)26-19)23-11(8-22-15)7-21-10-3-1-9(2-4-10)16(29)24-12(18(31)32)5-6-13(27)28/h1-4,8,12,21H,5-7H2,(H,24,29)(H,27,28)(H,31,32)(H3,20,22,25,26,30)/t12-/m0/s1 OVBPIULPVIDEAO-LBPRGKRZSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0400_00329 C12H14N2O2 3.0069323 CC(=O)NCCC1=CNC2=C1C=C(C=C2)O InChI=1S/C12H14N2O2/c1-8(15)13-5-4-9-7-14-12-3-2-10(16)6-11(9)12/h2-3,6-7,14,16H,4-5H2,1H3,(H,13,15) MVAWJSIDNICKHF-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Indoles and derivatives (CHEMONTID:0000211) Hydroxyindoles (CHEMONTID:0004162) NA (NA) NA (NA) +0400_00330 C6H10O4 3.0183227 CC(CC(=O)O)CC(=O)O InChI=1S/C6H10O4/c1-4(2-5(7)8)3-6(9)10/h4H,2-3H2,1H3,(H,7,8)(H,9,10) XJMMNTGIMDZPMU-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Fatty Acyls (CHEMONTID:0003909) Fatty acids and conjugates (CHEMONTID:0000262) Branched fatty acids (CHEMONTID:0000338) Methyl-branched fatty acids (CHEMONTID:0003544) +0400_00331 C16H18O9 3.0304438 C1[C@H]([C@H]([C@@H](C[C@@]1(C(=O)O)O)OC(=O)/C=C/C2=CC(=C(C=C2)O)O)O)O InChI=1S/C16H18O9/c17-9-3-1-8(5-10(9)18)2-4-13(20)25-12-7-16(24,15(22)23)6-11(19)14(12)21/h1-5,11-12,14,17-19,21,24H,6-7H2,(H,22,23)/b4-2+/t11-,12-,14-,16+/m1/s1 CWVRJTMFETXNAD-JUHZACGLSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Alcohols and polyols (CHEMONTID:0000129) Cyclic alcohols and derivatives (CHEMONTID:0001292) Cyclitols and derivatives (CHEMONTID:0002509) +0400_00332 C7H7NO3 3.0356362 C1=CC=C(C(=C1)C(=O)NO)O InChI=1S/C7H7NO3/c9-6-4-2-1-3-5(6)7(10)8-11/h1-4,9,11H,(H,8,10) HBROZNQEVUILML-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Benzoic acids and derivatives (CHEMONTID:0000176) Hydroxybenzoic acid derivatives (CHEMONTID:0001248) Salicylic acid and derivatives (CHEMONTID:0000487) +0400_00333 C10H7NO4 3.0371173 C1=CC2=C(C(=C1)O)NC(=CC2=O)C(=O)O InChI=1S/C10H7NO4/c12-7-3-1-2-5-8(13)4-6(10(14)15)11-9(5)7/h1-4,12H,(H,11,13)(H,14,15) FBZONXHGGPHHIY-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Quinolines and derivatives (CHEMONTID:0001253) Quinoline carboxylic acids (CHEMONTID:0002552) NA (NA) NA (NA) +0400_00334 C6H8O4 3.0659942 C/C(=C\C(=O)O)/CC(=O)O InChI=1S/C6H8O4/c1-4(2-5(7)8)3-6(9)10/h2H,3H2,1H3,(H,7,8)(H,9,10)/b4-2+ WKRBKYFIJPGYQC-DUXPYHPUSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Fatty Acyls (CHEMONTID:0003909) Fatty acids and conjugates (CHEMONTID:0000262) Branched fatty acids (CHEMONTID:0000338) Methyl-branched fatty acids (CHEMONTID:0003544) +0400_00335 C7H13NO3 3.0748931 CC(C)CC(=O)NCC(=O)O InChI=1S/C7H13NO3/c1-5(2)3-6(9)8-4-7(10)11/h5H,3-4H2,1-2H3,(H,8,9)(H,10,11) ZRQXMKMBBMNNQC-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0400_00336 C7H6O3 3.1028889 C1=CC(=CC=C1C(=O)O)O InChI=1S/C7H6O3/c8-6-3-1-5(2-4-6)7(9)10/h1-4,8H,(H,9,10) FJKROLUGYXJWQN-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Benzoic acids and derivatives (CHEMONTID:0000176) Hydroxybenzoic acid derivatives (CHEMONTID:0001248) NA (NA) +0400_00337 C17H22N2O 3.1395578 CC(C1=CC=CC=C1)(C2=CC=CC=N2)OCCN(C)C InChI=1S/C17H22N2O/c1-17(20-14-13-19(2)3,15-9-5-4-6-10-15)16-11-7-8-12-18-16/h4-12H,13-14H2,1-3H3 HCFDWZZGGLSKEP-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Benzylethers (CHEMONTID:0002542) NA (NA) NA (NA) +0400_00338 C11H17NO3 3.1425507 CC(C(C1=C(C=CC(=C1)OC)OC)O)N InChI=1S/C11H17NO3/c1-7(12)11(13)9-6-8(14-2)4-5-10(9)15-3/h4-7,11,13H,12H2,1-3H3 WJAJPNHVVFWKKL-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Methoxybenzenes (CHEMONTID:0004113) Dimethoxybenzenes (CHEMONTID:0004111) NA (NA) +0400_00339 C10H7NO3 3.1791622 C1=CC=C2C(=C1)C(=O)C=C(N2)C(=O)O InChI=1S/C10H7NO3/c12-9-5-8(10(13)14)11-7-4-2-1-3-6(7)9/h1-5H,(H,11,12)(H,13,14) HCZHHEIFKROPDY-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Quinolines and derivatives (CHEMONTID:0001253) Quinoline carboxylic acids (CHEMONTID:0002552) NA (NA) NA (NA) +0400_00340 C10H7NO2 3.2120519 C1=CC=C2C(=C1)C=CC(=N2)C(=O)O InChI=1S/C10H7NO2/c12-10(13)9-6-5-7-3-1-2-4-8(7)11-9/h1-6H,(H,12,13) LOAUVZALPPNFOQ-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Quinolines and derivatives (CHEMONTID:0001253) Quinoline carboxylic acids (CHEMONTID:0002552) NA (NA) NA (NA) +0400_00341 C17H23NO3 3.2208853 CN1[C@@H]2CC[C@H]1CC(C2)OC(=O)C(CO)C3=CC=CC=C3 InChI=1S/C17H23NO3/c1-18-13-7-8-14(18)10-15(9-13)21-17(20)16(11-19)12-5-3-2-4-6-12/h2-6,13-16,19H,7-11H2,1H3/t13-,14+,15?,16? RKUNBYITZUJHSG-PJPHBNEVSA-N Organic compounds (CHEMONTID:0000000) Alkaloids and derivatives (CHEMONTID:0000279) Tropane alkaloids (CHEMONTID:0000492) NA (NA) NA (NA) NA (NA) +0400_00342 C9H9NO3 3.2244295 [2H]C1=C(C(=C(C(=C1[2H])[2H])C(=O)NCC(=O)O)[2H])[2H] InChI=1S/C9H9NO3/c11-8(12)6-10-9(13)7-4-2-1-3-5-7/h1-5H,6H2,(H,10,13)(H,11,12)/i1D,2D,3D,4D,5D QIAFMBKCNZACKA-RALIUCGRSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Benzoic acids and derivatives (CHEMONTID:0000176) Benzamides (CHEMONTID:0000178) Hippuric acids and derivatives (CHEMONTID:0000179) +0400_00343 C21H31N3O5 3.2247238 C1C[C@H](N(C1)C(=O)[C@H](CCCCN)N[C@@H](CCC2=CC=CC=C2)C(=O)O)C(=O)O InChI=1S/C21H31N3O5/c22-13-5-4-9-16(19(25)24-14-6-10-18(24)21(28)29)23-17(20(26)27)12-11-15-7-2-1-3-8-15/h1-3,7-8,16-18,23H,4-6,9-14,22H2,(H,26,27)(H,28,29)/t16-,17-,18-/m0/s1 RLAWWYSOJDYHDC-BZSNNMDCSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Peptides (CHEMONTID:0000348) Dipeptides (CHEMONTID:0004830) +0400_00344 C9H9NO3 3.2259633 C1=CC=C(C=C1)C(=O)NCC(=O)O InChI=1S/C9H9NO3/c11-8(12)6-10-9(13)7-4-2-1-3-5-7/h1-5H,6H2,(H,10,13)(H,11,12) QIAFMBKCNZACKA-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Benzoic acids and derivatives (CHEMONTID:0000176) Benzamides (CHEMONTID:0000178) Hippuric acids and derivatives (CHEMONTID:0000179) +0400_00345 C8H10N4O2 3.2271192 CN1C=NC2=C1C(=O)N(C(=O)N2C)C InChI=1S/C8H10N4O2/c1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2/h4H,1-3H3 RYYVLZVUVIJVGH-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Imidazopyrimidines (CHEMONTID:0001797) Purines and purine derivatives (CHEMONTID:0000245) Xanthines (CHEMONTID:0000247) NA (NA) +0400_00346 C8H8O3 3.2298726 C1=CC(=CC=C1CC(=O)O)O InChI=1S/C8H8O3/c9-7-3-1-6(2-4-7)5-8(10)11/h1-4,9H,5H2,(H,10,11) XQXPVVBIMDBYFF-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Phenols (CHEMONTID:0000134) 1-hydroxy-2-unsubstituted benzenoids (CHEMONTID:0004646) NA (NA) NA (NA) +0400_00347 C7H7NO2 3.2327022 COC(=O)C1=CN=CC=C1 InChI=1S/C7H7NO2/c1-10-7(9)6-3-2-4-8-5-6/h2-5H,1H3 YNBADRVTZLEFNH-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Pyridines and derivatives (CHEMONTID:0000089) Pyridinecarboxylic acids and derivatives (CHEMONTID:0001322) Pyridinecarboxylic acids (CHEMONTID:0002414) NA (NA) +0400_00348 C8H6O3 3.2381087 C1=CC=C(C(=C1)C=O)C(=O)O InChI=1S/C8H6O3/c9-5-6-3-1-2-4-7(6)8(10)11/h1-5H,(H,10,11) DYNFCHNNOHNJFG-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Benzoic acids and derivatives (CHEMONTID:0000176) Benzoic acids (CHEMONTID:0002565) NA (NA) +0400_00349 C15H14O6 3.2541573 C1[C@H]([C@H](OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)O InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15-/m1/s1 PFTAWBLQPZVEMU-UKRRQHHQSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Flavonoids (CHEMONTID:0000334) Flavans (CHEMONTID:0000337) Flavan-3-ols (CHEMONTID:0003012) Catechins (CHEMONTID:0001584) +0400_00350 C13H16N2O4 3.2707305 C1=CC=C(C=C1)CC(=O)N[C@@H](CCC(=O)N)C(=O)O InChI=1S/C13H16N2O4/c14-11(16)7-6-10(13(18)19)15-12(17)8-9-4-2-1-3-5-9/h1-5,10H,6-8H2,(H2,14,16)(H,15,17)(H,18,19)/t10-/m0/s1 JFLIEFSWGNOPJJ-JTQLQIEISA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0400_00351 C9H8O4 3.287108 C1=CC(=C(C=C1/C=C\C(=O)O)O)O InChI=1S/C9H8O4/c10-7-3-1-6(5-8(7)11)2-4-9(12)13/h1-5,10-11H,(H,12,13)/b4-2- QAIPRVGONGVQAS-RQOWECAXSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Cinnamic acids and derivatives (CHEMONTID:0000476) Hydroxycinnamic acids and derivatives (CHEMONTID:0001391) Hydroxycinnamic acids (CHEMONTID:0002503) NA (NA) +0400_00352 C9H8O4 3.298166 C1=CC(=C(C=C1/C=C/C(=O)O)O)O InChI=1S/C9H8O4/c10-7-3-1-6(5-8(7)11)2-4-9(12)13/h1-5,10-11H,(H,12,13)/b4-2+ QAIPRVGONGVQAS-DUXPYHPUSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Cinnamic acids and derivatives (CHEMONTID:0000476) Hydroxycinnamic acids and derivatives (CHEMONTID:0001391) Hydroxycinnamic acids (CHEMONTID:0002503) NA (NA) +0400_00353 C7H10O4 3.3007572 CC(=O)CC(=O)CCC(=O)O InChI=1S/C7H10O4/c1-5(8)4-6(9)2-3-7(10)11/h2-4H2,1H3,(H,10,11) WYEPBHZLDUPIOD-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Keto acids and derivatives (CHEMONTID:0000389) Medium-chain keto acids and derivatives (CHEMONTID:0001415) NA (NA) NA (NA) +0400_00354 C8H6O4 3.321438 C1=CC=C(C(=C1)C(=O)O)C(=O)O InChI=1S/C8H6O4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-4H,(H,9,10)(H,11,12) XNGIFLGASWRNHJ-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Benzoic acids and derivatives (CHEMONTID:0000176) Benzoic acids (CHEMONTID:0002565) NA (NA) +0400_00355 C6H10O2 3.3312709 CCC1CCC(=O)O1 InChI=1S/C6H10O2/c1-2-5-3-4-6(7)8-5/h5H,2-4H2,1H3 JBFHTYHTHYHCDJ-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Lactones (CHEMONTID:0000050) Gamma butyrolactones (CHEMONTID:0001245) NA (NA) NA (NA) +0400_00356 C8H8O4 3.3345074 COC1=C(C=CC(=C1)C(=O)O)O InChI=1S/C8H8O4/c1-12-7-4-5(8(10)11)2-3-6(7)9/h2-4,9H,1H3,(H,10,11) WKOLLVMJNQIZCI-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Benzoic acids and derivatives (CHEMONTID:0000176) Methoxybenzoic acids and derivatives (CHEMONTID:0002344) M-methoxybenzoic acids and derivatives (CHEMONTID:0002347) +0400_00357 C9H10N2 3.3367632 CC1=CC2=C(C=C1C)N=CN2 InChI=1S/C9H10N2/c1-6-3-8-9(4-7(6)2)11-5-10-8/h3-5H,1-2H3,(H,10,11) LJUQGASMPRMWIW-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Benzimidazoles (CHEMONTID:0000294) NA (NA) NA (NA) NA (NA) +0400_00358 C10H17NO5 3.3462236 C(CCCC(=O)O)CCC(=O)NCC(=O)O InChI=1S/C10H17NO5/c12-8(11-7-10(15)16)5-3-1-2-4-6-9(13)14/h1-7H2,(H,11,12)(H,13,14)(H,15,16) HXATVKDSYDWTCX-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0400_00359 C7H12O5 3.3511931 CC(C)[C@@](CC(=O)O)(C(=O)O)O InChI=1S/C7H12O5/c1-4(2)7(12,6(10)11)3-5(8)9/h4,12H,3H2,1-2H3,(H,8,9)(H,10,11)/t7-/m0/s1 BITYXLXUCSKTJS-ZETCQYMHSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Fatty Acyls (CHEMONTID:0003909) Fatty acids and conjugates (CHEMONTID:0000262) Hydroxy fatty acids (CHEMONTID:0000341) NA (NA) +0400_00360 C5H4O3 3.3546843 C1=COC=C1C(=O)O InChI=1S/C5H4O3/c6-5(7)4-1-2-8-3-4/h1-3H,(H,6,7) IHCCAYCGZOLTEU-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Furans (CHEMONTID:0000076) Furoic acid and derivatives (CHEMONTID:0004758) Furoic acids (CHEMONTID:0001448) NA (NA) +0400_00361 C17H20N2O2 3.3635476 CCN(CC1=CC=NC=C1)C(=O)C(CO)C2=CC=CC=C2 InChI=1S/C17H20N2O2/c1-2-19(12-14-8-10-18-11-9-14)17(21)16(13-20)15-6-4-3-5-7-15/h3-11,16,20H,2,12-13H2,1H3 BGDKAVGWHJFAGW-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Phenylacetamides (CHEMONTID:0002363) NA (NA) NA (NA) +0400_00362 C10H17N3O6S 3.3651842 C(CC(=O)N[C@@H](CS)C(=O)NCC(=O)O)[C@@H](C(=O)O)N InChI=1S/C10H17N3O6S/c11-5(10(18)19)1-2-7(14)13-6(4-20)9(17)12-3-8(15)16/h5-6,20H,1-4,11H2,(H,12,17)(H,13,14)(H,15,16)(H,18,19)/t5-,6-/m0/s1 RWSXRVCMGQZWBV-WDSKDSINSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Peptides (CHEMONTID:0000348) NA (NA) +0400_00363 C8H9NO 3.3827042 C1=CC=C(C=C1)CC(=O)N InChI=1S/C8H9NO/c9-8(10)6-7-4-2-1-3-5-7/h1-5H,6H2,(H2,9,10) LSBDFXRDZJMBSC-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Phenylacetamides (CHEMONTID:0002363) NA (NA) NA (NA) +0400_00364 C7H11NO2 3.3904724 CCC1(CC(=O)NC1=O)C InChI=1S/C7H11NO2/c1-3-7(2)4-5(9)8-6(7)10/h3-4H2,1-2H3,(H,8,9,10) HAPOVYFOVVWLRS-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Pyrrolidines (CHEMONTID:0000218) Pyrrolidones (CHEMONTID:0001158) Pyrrolidine-2-ones (CHEMONTID:0003031) NA (NA) +0400_00365 C7H6O2 3.3910048 C1=CC(=CC=C1C=O)O InChI=1S/C7H6O2/c8-5-6-1-3-7(9)4-2-6/h1-5,9H RGHHSNMVTDWUBI-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbonyl compounds (CHEMONTID:0001831) Aldehydes (CHEMONTID:0000124) Aryl-aldehydes (CHEMONTID:0003213) +0400_00366 C10H16N2O3S 3.415991 C1[C@H]2[C@@H]([C@@H](S1)CCCCC(=O)O)NC(=O)N2 InChI=1S/C10H16N2O3S/c13-8(14)4-2-1-3-7-9-6(5-16-7)11-10(15)12-9/h6-7,9H,1-5H2,(H,13,14)(H2,11,12,15)/t6-,7-,9-/m0/s1 YBJHBAHKTGYVGT-ZKWXMUAHSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Biotin and derivatives (CHEMONTID:0000244) NA (NA) NA (NA) NA (NA) +0400_00367 C9H10O4 3.4175701 COC1=C(C=CC(=C1)CC(=O)O)O InChI=1S/C9H10O4/c1-13-8-4-6(5-9(11)12)2-3-7(8)10/h2-4,10H,5H2,1H3,(H,11,12) QRMZSPFSDQBLIX-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Phenols (CHEMONTID:0000134) Methoxyphenols (CHEMONTID:0000190) NA (NA) NA (NA) +0400_00368 C6H6N4S 3.4260833 CSC1=NC=NC2=C1NC=N2 InChI=1S/C6H6N4S/c1-11-6-4-5(8-2-7-4)9-3-10-6/h2-3H,1H3,(H,7,8,9,10) UIJIQXGRFSPYQW-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Imidazopyrimidines (CHEMONTID:0001797) Purines and purine derivatives (CHEMONTID:0000245) 6-thiopurines (CHEMONTID:0003453) NA (NA) +0400_00369 C9H10O5 3.433755 COC1=CC(=CC(=C1O)OC)C(=O)O InChI=1S/C9H10O5/c1-13-6-3-5(9(11)12)4-7(14-2)8(6)10/h3-4,10H,1-2H3,(H,11,12) JMSVCTWVEWCHDZ-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Benzoic acids and derivatives (CHEMONTID:0000176) Hydroxybenzoic acid derivatives (CHEMONTID:0001248) Gallic acid and derivatives (CHEMONTID:0001251) +0400_00370 C16H19N3O4S 3.4505911 CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)NC(=O)[C@@H](C3=CC=CC=C3)N)C(=O)O)C InChI=1S/C16H19N3O4S/c1-16(2)11(15(22)23)19-13(21)10(14(19)24-16)18-12(20)9(17)8-6-4-3-5-7-8/h3-7,9-11,14H,17H2,1-2H3,(H,18,20)(H,22,23)/t9-,10-,11+,14-/m1/s1 AVKUERGKIZMTKX-NJBDSQKTSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Lactams (CHEMONTID:0000160) Beta lactams (CHEMONTID:0000162) Penams (CHEMONTID:0000172) Penicillins (CHEMONTID:0000174) +0400_00371 C7H12O4 3.4551041 CC(CCC(=O)O)CC(=O)O InChI=1S/C7H12O4/c1-5(4-7(10)11)2-3-6(8)9/h5H,2-4H2,1H3,(H,8,9)(H,10,11) SYEOWUNSTUDKGM-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Fatty Acyls (CHEMONTID:0003909) Fatty acids and conjugates (CHEMONTID:0000262) Medium-chain fatty acids (CHEMONTID:0003086) NA (NA) +0400_00372 C7H12O4 3.4645169 C(CCC(=O)O)CCC(=O)O InChI=1S/C7H12O4/c8-6(9)4-2-1-3-5-7(10)11/h1-5H2,(H,8,9)(H,10,11) WLJVNTCWHIRURA-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Fatty Acyls (CHEMONTID:0003909) Fatty acids and conjugates (CHEMONTID:0000262) Medium-chain fatty acids (CHEMONTID:0003086) NA (NA) +0400_00373 C7H6O3 3.471433 C1=CC(=CC(=C1)O)C(=O)O InChI=1S/C7H6O3/c8-6-3-1-2-5(4-6)7(9)10/h1-4,8H,(H,9,10) IJFXRHURBJZNAO-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Benzoic acids and derivatives (CHEMONTID:0000176) Hydroxybenzoic acid derivatives (CHEMONTID:0001248) NA (NA) +0400_00374 C10H11NO3 3.4851658 C1=CC=C(C=C1)CC(=O)NCC(=O)O InChI=1S/C10H11NO3/c12-9(11-7-10(13)14)6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,11,12)(H,13,14) UTYVDVLMYQPLQB-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0400_00375 C10H17N 3.488355 C1C2CC3CC1CC(C2)(C3)N InChI=1S/C10H17N/c11-10-4-7-1-8(5-10)3-9(2-7)6-10/h7-9H,1-6,11H2 DKNWSYNQZKUICI-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic nitrogen compounds (CHEMONTID:0004707) Organonitrogen compounds (CHEMONTID:0000278) Amines (CHEMONTID:0002449) Primary amines (CHEMONTID:0002450) Monoalkylamines (CHEMONTID:0000469) +0400_00376 C7H8O2 3.4901447 CC1=CC(=C(C=C1)O)O InChI=1S/C7H8O2/c1-5-2-3-6(8)7(9)4-5/h2-4,8-9H,1H3 ZBCATMYQYDCTIZ-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Phenols (CHEMONTID:0000134) Benzenediols (CHEMONTID:0001286) Catechols (CHEMONTID:0000135) NA (NA) +0400_00377 C17H20N4O6 3.4971713 CC1=CC2=C(C=C1C)N(C3=NC(=O)NC(=O)C3=N2)C[C@@H]([C@@H]([C@@H](CO)O)O)O InChI=1S/C17H20N4O6/c1-7-3-9-10(4-8(7)2)21(5-11(23)14(25)12(24)6-22)15-13(18-9)16(26)20-17(27)19-15/h3-4,11-12,14,22-25H,5-6H2,1-2H3,(H,20,26,27)/t11-,12+,14-/m0/s1 AUNGANRZJHBGPY-SCRDCRAPSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Pteridines and derivatives (CHEMONTID:0000109) Alloxazines and isoalloxazines (CHEMONTID:0000384) Flavins (CHEMONTID:0001249) NA (NA) +0400_00378 C10H10N2O 3.5214713 C1=CC=C2C(=C1)C(=CN2)CC(=O)N InChI=1S/C10H10N2O/c11-10(13)5-7-6-12-9-4-2-1-3-8(7)9/h1-4,6,12H,5H2,(H2,11,13) ZOAMBXDOGPRZLP-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Indoles and derivatives (CHEMONTID:0000211) Indoles (CHEMONTID:0002497) 3-alkylindoles (CHEMONTID:0004196) NA (NA) +0400_00379 C7H7NO2 3.5584558 C1=CC=C(C(=C1)C(=O)N)O InChI=1S/C7H7NO2/c8-7(10)5-3-1-2-4-6(5)9/h1-4,9H,(H2,8,10) SKZKKFZAGNVIMN-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Phenols (CHEMONTID:0000134) 1-hydroxy-4-unsubstituted benzenoids (CHEMONTID:0004647) NA (NA) NA (NA) +0400_00380 C14H18N2O5 3.5590861 COC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CC(=O)O)N InChI=1S/C14H18N2O5/c1-21-14(20)11(7-9-5-3-2-4-6-9)16-13(19)10(15)8-12(17)18/h2-6,10-11H,7-8,15H2,1H3,(H,16,19)(H,17,18)/t10-,11-/m0/s1 IAOZJIPTCAWIRG-QWRGUYRKSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Peptides (CHEMONTID:0000348) NA (NA) +0400_00381 C6H12O3 3.5622704 CCC(CC)(C(=O)O)O InChI=1S/C6H12O3/c1-3-6(9,4-2)5(7)8/h9H,3-4H2,1-2H3,(H,7,8) LXVSANCQXSSLPA-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Fatty Acyls (CHEMONTID:0003909) Fatty acids and conjugates (CHEMONTID:0000262) Hydroxy fatty acids (CHEMONTID:0000341) NA (NA) +0400_00382 C10H11NO3 3.564671 CC1=CC=CC=C1C(=O)NCC(=O)O InChI=1S/C10H11NO3/c1-7-4-2-3-5-8(7)10(14)11-6-9(12)13/h2-5H,6H2,1H3,(H,11,14)(H,12,13) YOEBAVRJHRCKRE-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Benzoic acids and derivatives (CHEMONTID:0000176) Benzamides (CHEMONTID:0000178) Hippuric acids and derivatives (CHEMONTID:0000179) +0400_00383 C16H12O6 3.6162639 COC1=C(C=C(C=C1)C2=C(C(=O)C3=C(O2)C=C(C=C3)O)O)O InChI=1S/C16H12O6/c1-21-12-5-2-8(6-11(12)18)16-15(20)14(19)10-4-3-9(17)7-13(10)22-16/h2-7,17-18,20H,1H3 QVYSSMFEUBQBEU-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Flavonoids (CHEMONTID:0000334) Flavones (CHEMONTID:0001615) Flavonols (CHEMONTID:0001136) NA (NA) +0400_00384 C7H8O3 3.6275353 CCC1=C(C(=O)C=CO1)O InChI=1S/C7H8O3/c1-2-6-7(9)5(8)3-4-10-6/h3-4,9H,2H2,1H3 YIKYNHJUKRTCJL-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Pyrans (CHEMONTID:0000086) Pyranones and derivatives (CHEMONTID:0000481) NA (NA) NA (NA) +0400_00385 C8H8O4 3.640715 C1=CC(=CC=C1C(C(=O)O)O)O InChI=1S/C8H8O4/c9-6-3-1-5(2-4-6)7(10)8(11)12/h1-4,7,9-10H,(H,11,12) YHXHKYRQLYQUIH-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Phenols (CHEMONTID:0000134) 1-hydroxy-2-unsubstituted benzenoids (CHEMONTID:0004646) NA (NA) NA (NA) +0400_00386 C9H10O4 3.6455146 COC1=C(C(=CC=C1)OC)C(=O)O InChI=1S/C9H10O4/c1-12-6-4-3-5-7(13-2)8(6)9(10)11/h3-5H,1-2H3,(H,10,11) MBIZFBDREVRUHY-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Benzoic acids and derivatives (CHEMONTID:0000176) Methoxybenzoic acids and derivatives (CHEMONTID:0002344) O-methoxybenzoic acids and derivatives (CHEMONTID:0002345) +0400_00387 C7H7NO2 3.6472189 C1=CC=C(C(=C1)C(=O)O)N InChI=1S/C7H7NO2/c8-6-4-2-1-3-5(6)7(9)10/h1-4H,8H2,(H,9,10) RWZYAGGXGHYGMB-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Benzoic acids and derivatives (CHEMONTID:0000176) Aminobenzoic acids and derivatives (CHEMONTID:0000281) Aminobenzoic acids (CHEMONTID:0002948) +0400_00388 C8H9NO 3.6650812 C1=CC=C(C=C1)CNC=O InChI=1S/C8H9NO/c10-7-9-6-8-4-2-1-3-5-8/h1-5,7H,6H2,(H,9,10) IIBOGKHTXBPGEI-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) NA (NA) NA (NA) NA (NA) +0400_00389 C9H10O3 3.7021357 C1=CC=C(C=C1)C[C@H](C(=O)O)O InChI=1S/C9H10O3/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8,10H,6H2,(H,11,12)/t8-/m1/s1 VOXXWSYKYCBWHO-MRVPVSSYSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Phenylpropanoic acids (CHEMONTID:0002551) NA (NA) NA (NA) NA (NA) +0400_00390 C9H8O3 3.7629304 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ NGSWKAQJJWESNS-ZZXKWVIFSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Cinnamic acids and derivatives (CHEMONTID:0000476) Hydroxycinnamic acids and derivatives (CHEMONTID:0001391) Hydroxycinnamic acids (CHEMONTID:0002503) NA (NA) +0400_00391 C8H7NO 3.7629534 C1C2=CC=CC=C2NC1=O InChI=1S/C8H7NO/c10-8-5-6-3-1-2-4-7(6)9-8/h1-4H,5H2,(H,9,10) JYGFTBXVXVMTGB-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Indoles and derivatives (CHEMONTID:0000211) Indolines (CHEMONTID:0001146) NA (NA) NA (NA) +0400_00392 C13H16N2O2 3.8207232 CCOC(=O)[C@H](CC1=CNC2=CC=CC=C21)N InChI=1S/C13H16N2O2/c1-2-17-13(16)11(14)7-9-8-15-12-6-4-3-5-10(9)12/h3-6,8,11,15H,2,7,14H2,1H3/t11-/m0/s1 DABYEOZXRSTEGL-NSHDSACASA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0400_00393 C9H10O3 3.8423436 CC(C1=CC=C(C=C1)O)C(=O)O InChI=1S/C9H10O3/c1-6(9(11)12)7-2-4-8(10)5-3-7/h2-6,10H,1H3,(H,11,12) ZHMMPVANGNPCBW-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Phenylpropanoic acids (CHEMONTID:0002551) NA (NA) NA (NA) NA (NA) +0400_00394 C8H7NO 3.846806 C1=CC=C2C(=C1)C(=CN2)O InChI=1S/C8H7NO/c10-8-5-9-7-4-2-1-3-6(7)8/h1-5,9-10H PCKPVGOLPKLUHR-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Indoles and derivatives (CHEMONTID:0000211) Hydroxyindoles (CHEMONTID:0004162) NA (NA) NA (NA) +0400_00395 C10H10O4 3.8716479 COC1=C(C=CC(=C1)/C=C/C(=O)O)O InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+ KSEBMYQBYZTDHS-HWKANZROSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Cinnamic acids and derivatives (CHEMONTID:0000476) Hydroxycinnamic acids and derivatives (CHEMONTID:0001391) Hydroxycinnamic acids (CHEMONTID:0002503) NA (NA) +0400_00396 C10H18N2O3 3.8832181 C[C@H]1[C@H](NC(=O)N1)CCCCCC(=O)O InChI=1S/C10H18N2O3/c1-7-8(12-10(15)11-7)5-3-2-4-6-9(13)14/h7-8H,2-6H2,1H3,(H,13,14)(H2,11,12,15)/t7-,8+/m0/s1 AUTOLBMXDDTRRT-JGVFFNPUSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Fatty Acyls (CHEMONTID:0003909) Fatty acids and conjugates (CHEMONTID:0000262) Medium-chain fatty acids (CHEMONTID:0003086) NA (NA) +0400_00397 C8H15NO3 3.8986267 CC(C)C[C@@H](C(=O)O)NC(=O)C InChI=1S/C8H15NO3/c1-5(2)4-7(8(11)12)9-6(3)10/h5,7H,4H2,1-3H3,(H,9,10)(H,11,12)/t7-/m0/s1 WXNXCEHXYPACJF-ZETCQYMHSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0400_00398 C11H11NO3 3.9341443 C1=CC=C2C(=C1)C(=CN2)CC(C(=O)O)O InChI=1S/C11H11NO3/c13-10(11(14)15)5-7-6-12-9-4-2-1-3-8(7)9/h1-4,6,10,12-13H,5H2,(H,14,15) XGILAAMKEQUXLS-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Indoles and derivatives (CHEMONTID:0000211) Indolyl carboxylic acids and derivatives (CHEMONTID:0001290) NA (NA) NA (NA) +0400_00399 C6H12O3 3.9361005 CC(C)C[C@@H](C(=O)O)O InChI=1S/C6H12O3/c1-4(2)3-5(7)6(8)9/h4-5,7H,3H2,1-2H3,(H,8,9)/t5-/m0/s1 LVRFTAZAXQPQHI-YFKPBYRVSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Fatty Acyls (CHEMONTID:0003909) Fatty acids and conjugates (CHEMONTID:0000262) Hydroxy fatty acids (CHEMONTID:0000341) NA (NA) +0400_00400 C10H13N5 3.9396032 CC(=CCNC1=NC=NC2=C1NC=N2)C InChI=1S/C10H13N5/c1-7(2)3-4-11-9-8-10(13-5-12-8)15-6-14-9/h3,5-6H,4H2,1-2H3,(H2,11,12,13,14,15) HYVABZIGRDEKCD-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Imidazopyrimidines (CHEMONTID:0001797) Purines and purine derivatives (CHEMONTID:0000245) 6-aminopurines (CHEMONTID:0002987) 6-alkylaminopurines (CHEMONTID:0003454) +0400_00401 C13H14N2O3 3.9584573 CC(=O)NC(CC1=CNC2=CC=CC=C21)C(=O)O InChI=1S/C13H14N2O3/c1-8(16)15-12(13(17)18)6-9-7-14-11-5-3-2-4-10(9)11/h2-5,7,12,14H,6H2,1H3,(H,15,16)(H,17,18) DZTHIGRZJZPRDV-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0400_00402 C13H14N2O3 3.9624454 CC(=O)N[C@H](CC1=CNC2=CC=CC=C21)C(=O)O InChI=1S/C13H14N2O3/c1-8(16)15-12(13(17)18)6-9-7-14-11-5-3-2-4-10(9)11/h2-5,7,12,14H,6H2,1H3,(H,15,16)(H,17,18)/t12-/m1/s1 DZTHIGRZJZPRDV-GFCCVEGCSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0400_00403 C11H13NO3 3.9944111 CC(=O)N[C@@H](CC1=CC=CC=C1)C(=O)O InChI=1S/C11H13NO3/c1-8(13)12-10(11(14)15)7-9-5-3-2-4-6-9/h2-6,10H,7H2,1H3,(H,12,13)(H,14,15)/t10-/m0/s1 CBQJSKKFNMDLON-JTQLQIEISA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0400_00404 C13H14N2O3 4.0039262 C[C@@H](C(=O)O)NC(=O)CC1=CNC2=CC=CC=C21 InChI=1S/C13H14N2O3/c1-8(13(17)18)15-12(16)6-9-7-14-11-5-3-2-4-10(9)11/h2-5,7-8,14H,6H2,1H3,(H,15,16)(H,17,18)/t8-/m0/s1 FBDCJLXTUCMFLF-QMMMGPOBSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0400_00405 C13H16N2O2 4.0498017 CC(=O)NCCC1=CNC2=C1C=C(C=C2)OC InChI=1S/C13H16N2O2/c1-9(16)14-6-5-10-8-15-13-4-3-11(17-2)7-12(10)13/h3-4,7-8,15H,5-6H2,1-2H3,(H,14,16) DRLFMBDRBRZALE-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Indoles and derivatives (CHEMONTID:0000211) Indoles (CHEMONTID:0002497) 3-alkylindoles (CHEMONTID:0004196) NA (NA) +0400_00406 C8H15NO3 4.0807671 CCCCCC(=O)NCC(=O)O InChI=1S/C8H15NO3/c1-2-3-4-5-7(10)9-6-8(11)12/h2-6H2,1H3,(H,9,10)(H,11,12) UPCKIPHSXMXJOX-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0400_00407 C9H7NO2 4.0843504 C1=CC=C2C(=C1)C(=CN2)C(=O)O InChI=1S/C9H7NO2/c11-9(12)7-5-10-8-4-2-1-3-6(7)8/h1-5,10H,(H,11,12) KMAKOBLIOCQGJP-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Indoles and derivatives (CHEMONTID:0000211) Indolecarboxylic acids and derivatives (CHEMONTID:0002013) NA (NA) NA (NA) +0400_00408 C11H11NO3 4.0884332 COC1=CC2=C(C=C1)NC=C2CC(=O)O InChI=1S/C11H11NO3/c1-15-8-2-3-10-9(5-8)7(6-12-10)4-11(13)14/h2-3,5-6,12H,4H2,1H3,(H,13,14) COCNDHOPIHDTHK-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Indoles and derivatives (CHEMONTID:0000211) Indolyl carboxylic acids and derivatives (CHEMONTID:0001290) Indole-3-acetic acid derivatives (CHEMONTID:0001252) NA (NA) +0400_00409 C8H8O3 4.0919674 CC(=O)C1=C(C=C(C=C1)O)O InChI=1S/C8H8O3/c1-5(9)7-3-2-6(10)4-8(7)11/h2-4,10-11H,1H3 SULYEHHGGXARJS-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbonyl compounds (CHEMONTID:0001831) Ketones (CHEMONTID:0000118) Aryl ketones (CHEMONTID:0003670) +0400_00410 C8H10O3 4.1329621 COC1=CC(=CC(=C1)O)OC InChI=1S/C8H10O3/c1-10-7-3-6(9)4-8(5-7)11-2/h3-5,9H,1-2H3 XQDNFAMOIPNVES-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Phenols (CHEMONTID:0000134) Methoxyphenols (CHEMONTID:0000190) NA (NA) NA (NA) +0400_00411 C14H12O3 4.1508658 C1=CC(=CC=C1/C=C/C2=CC(=CC(=C2)O)O)O InChI=1S/C14H12O3/c15-12-5-3-10(4-6-12)1-2-11-7-13(16)9-14(17)8-11/h1-9,15-17H/b2-1+ LUKBXSAWLPMMSZ-OWOJBTEDSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Stilbenes (CHEMONTID:0000253) NA (NA) NA (NA) NA (NA) +0400_00412 C6H5NO3 4.17794 C1=CC(=CC=C1[N+](=O)[O-])O InChI=1S/C6H5NO3/c8-6-3-1-5(2-4-6)7(9)10/h1-4,8H BTJIUGUIPKRLHP-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Phenols (CHEMONTID:0000134) Nitrophenols (CHEMONTID:0000141) NA (NA) NA (NA) +0400_00413 C11H11NO3 4.1801859 C1=CC=C(C=C1)/C=C/C(=O)NCC(=O)O InChI=1S/C11H11NO3/c13-10(12-8-11(14)15)7-6-9-4-2-1-3-5-9/h1-7H,8H2,(H,12,13)(H,14,15)/b7-6+ YAADMLWHGMUGQL-VOTSOKGWSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0400_00414 C9H6O2 4.1937368 C1=CC=C2C(=C1)C=CC(=O)O2 InChI=1S/C9H6O2/c10-9-6-5-7-3-1-2-4-8(7)11-9/h1-6H ZYGHJZDHTFUPRJ-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Coumarins and derivatives (CHEMONTID:0000145) NA (NA) NA (NA) NA (NA) +0400_00415 C10H9NO2 4.2097332 C1=CC=C2C(=C1)C(=CN2)CC(=O)O InChI=1S/C10H9NO2/c12-10(13)5-7-6-11-9-4-2-1-3-8(7)9/h1-4,6,11H,5H2,(H,12,13) SEOVTRFCIGRIMH-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Indoles and derivatives (CHEMONTID:0000211) Indolyl carboxylic acids and derivatives (CHEMONTID:0001290) Indole-3-acetic acid derivatives (CHEMONTID:0001252) NA (NA) +0400_00416 C10H11NO 4.2245595 C1=CC=C2C(=C1)C(=CN2)CCO InChI=1S/C10H11NO/c12-6-5-8-7-11-10-4-2-1-3-9(8)10/h1-4,7,11-12H,5-6H2 MBBOMCVGYCRMEA-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Indoles and derivatives (CHEMONTID:0000211) Indoles (CHEMONTID:0002497) 3-alkylindoles (CHEMONTID:0004196) NA (NA) +0400_00417 C10H9NO2 4.2248575 [2H]C1=C(C(=C2C(=C1[2H])C(=C(N2)[2H])CC(=O)O)[2H])[2H] InChI=1S/C10H9NO2/c12-10(13)5-7-6-11-9-4-2-1-3-8(7)9/h1-4,6,11H,5H2,(H,12,13)/i1D,2D,3D,4D,6D SEOVTRFCIGRIMH-SNOLXCFTSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Indoles and derivatives (CHEMONTID:0000211) Indolyl carboxylic acids and derivatives (CHEMONTID:0001290) Indole-3-acetic acid derivatives (CHEMONTID:0001252) NA (NA) +0400_00418 C15H10O8 4.2726535 C1=C(C=C(C(=C1O)O)O)C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O InChI=1S/C15H10O8/c16-6-3-7(17)11-10(4-6)23-15(14(22)13(11)21)5-1-8(18)12(20)9(19)2-5/h1-4,16-20,22H IKMDFBPHZNJCSN-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Flavonoids (CHEMONTID:0000334) Flavones (CHEMONTID:0001615) Flavonols (CHEMONTID:0001136) NA (NA) +0400_00419 C10H12O5 4.2960453 CCCOC(=O)C1=CC(=C(C(=C1)O)O)O InChI=1S/C10H12O5/c1-2-3-15-10(14)6-4-7(11)9(13)8(12)5-6/h4-5,11-13H,2-3H2,1H3 ZTHYODDOHIVTJV-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Benzoic acids and derivatives (CHEMONTID:0000176) Hydroxybenzoic acid derivatives (CHEMONTID:0001248) Gallic acid and derivatives (CHEMONTID:0001251) +0400_00420 C7H12O4 4.3184333 CCOC(=O)CC(=O)OCC InChI=1S/C7H12O4/c1-3-10-6(8)5-7(9)11-4-2/h3-5H2,1-2H3 IYXGSMUGOJNHAZ-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Dicarboxylic acids and derivatives (CHEMONTID:0000346) NA (NA) NA (NA) +0400_00421 C16H21NO2 4.3267018 CC(C)NCC(COC1=CC=CC2=CC=CC=C21)O InChI=1S/C16H21NO2/c1-12(2)17-10-14(18)11-19-16-9-5-7-13-6-3-4-8-15(13)16/h3-9,12,14,17-18H,10-11H2,1-2H3 AQHHHDLHHXJYJD-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Naphthalenes (CHEMONTID:0000023) NA (NA) NA (NA) NA (NA) +0400_00422 C9H10O4 4.360249 COC1=C(C=CC(=C1)C(=O)OC)O InChI=1S/C9H10O4/c1-12-8-5-6(9(11)13-2)3-4-7(8)10/h3-5,10H,1-2H3 BVWTXUYLKBHMOX-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Benzoic acids and derivatives (CHEMONTID:0000176) Methoxybenzoic acids and derivatives (CHEMONTID:0002344) M-methoxybenzoic acids and derivatives (CHEMONTID:0002347) +0400_00423 C17H21NO 4.3731172 CN(C)CCOC(C1=CC=CC=C1)C2=CC=CC=C2 InChI=1S/C17H21NO/c1-18(2)13-14-19-17(15-9-5-3-6-10-15)16-11-7-4-8-12-16/h3-12,17H,13-14H2,1-2H3 ZZVUWRFHKOJYTH-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Diphenylmethanes (CHEMONTID:0000369) NA (NA) NA (NA) +0400_00424 C9H8O3 4.383005 C1=CC(=CC(=C1)O)/C=C/C(=O)O InChI=1S/C9H8O3/c10-8-3-1-2-7(6-8)4-5-9(11)12/h1-6,10H,(H,11,12)/b5-4+ KKSDGJDHHZEWEP-SNAWJCMRSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Cinnamic acids and derivatives (CHEMONTID:0000476) Hydroxycinnamic acids and derivatives (CHEMONTID:0001391) Hydroxycinnamic acids (CHEMONTID:0002503) NA (NA) +0400_00425 C9H6O2 4.3935935 C1=CC=C(C=C1)C#CC(=O)O InChI=1S/C9H6O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,(H,10,11) XNERWVPQCYSMLC-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) NA (NA) NA (NA) NA (NA) +0400_00426 C9H11NO2 4.4008918 CCOC(=O)C1=CC=C(C=C1)N InChI=1S/C9H11NO2/c1-2-12-9(11)7-3-5-8(10)6-4-7/h3-6H,2,10H2,1H3 BLFLLBZGZJTVJG-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Benzoic acids and derivatives (CHEMONTID:0000176) Benzoic acid esters (CHEMONTID:0001350) NA (NA) +0400_00427 C17H19N3O3S 4.4154925 CC1=CN=C(C(=C1OC)C)CS(=O)C2=NC3=C(N2)C=C(C=C3)OC InChI=1S/C17H19N3O3S/c1-10-8-18-15(11(2)16(10)23-4)9-24(21)17-19-13-6-5-12(22-3)7-14(13)20-17/h5-8H,9H2,1-4H3,(H,19,20) SUBDBMMJDZJVOS-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Benzimidazoles (CHEMONTID:0000294) Sulfinylbenzimidazoles (CHEMONTID:0001891) NA (NA) NA (NA) +0400_00428 C12H21N 4.4218849 CC12CC3CC(C1)(CC(C3)(C2)N)C InChI=1S/C12H21N/c1-10-3-9-4-11(2,6-10)8-12(13,5-9)7-10/h9H,3-8,13H2,1-2H3 BUGYDGFZZOZRHP-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic nitrogen compounds (CHEMONTID:0004707) Organonitrogen compounds (CHEMONTID:0000278) Amines (CHEMONTID:0002449) Primary amines (CHEMONTID:0002450) Monoalkylamines (CHEMONTID:0000469) +0400_00429 C9H9NO 4.4291662 CC1C2=CC=CC=C2NC1=O InChI=1S/C9H9NO/c1-6-7-4-2-3-5-8(7)10-9(6)11/h2-6H,1H3,(H,10,11) BBZCPUCZKLTAJQ-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Indoles and derivatives (CHEMONTID:0000211) Indolines (CHEMONTID:0001146) NA (NA) NA (NA) +0400_00430 C16H28N2O4 4.4333826 CCC(CC)O[C@@H]1C=C(C[C@@H]([C@H]1NC(=O)C)N)C(=O)OCC InChI=1S/C16H28N2O4/c1-5-12(6-2)22-14-9-11(16(20)21-7-3)8-13(17)15(14)18-10(4)19/h9,12-15H,5-8,17H2,1-4H3,(H,18,19)/t13-,14+,15+/m0/s1 VSZGPKBBMSAYNT-RRFJBIMHSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Gamma amino acids and derivatives (CHEMONTID:0001880) +0400_00431 C19H21NO 4.4392747 CN(C)CC/C=C\1/C2=CC=CC=C2COC3=CC=CC=C31 InChI=1S/C19H21NO/c1-20(2)13-7-11-17-16-9-4-3-8-15(16)14-21-19-12-6-5-10-18(17)19/h3-6,8-12H,7,13-14H2,1-2H3/b17-11- ODQWQRRAPPTVAG-BOPFTXTBSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Benzoxepines (CHEMONTID:0001910) Dibenzoxepines (CHEMONTID:0001988) NA (NA) NA (NA) +0400_00432 C8H8O 4.4636139 C=CC1=CC=C(C=C1)O InChI=1S/C8H8O/c1-2-7-3-5-8(9)6-4-7/h2-6,9H,1H2 FUGYGGDSWSUORM-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Styrenes (CHEMONTID:0000037) NA (NA) NA (NA) +0400_00433 C12H24O11 4.4664744 C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@H]([C@@H](CO)O)[C@@H]([C@H](CO)O)O)O)O)O)O InChI=1S/C12H24O11/c13-1-4(16)7(18)11(5(17)2-14)23-12-10(21)9(20)8(19)6(3-15)22-12/h4-21H,1-3H2/t4-,5+,6+,7+,8+,9-,10+,11+,12+/m0/s1 VQHSOMBJVWLPSR-WUJBLJFYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Fatty Acyls (CHEMONTID:0003909) Fatty acyl glycosides (CHEMONTID:0001766) Fatty acyl glycosides of mono- and disaccharides (CHEMONTID:0003861) NA (NA) +0400_00434 C23H32N6O4S 4.4684405 CCCC1=NC(=C2N1N=C(NC2=O)C3=C(C=CC(=C3)S(=O)(=O)N4CCN(CC4)CC)OCC)C InChI=1S/C23H32N6O4S/c1-5-8-20-24-16(4)21-23(30)25-22(26-29(20)21)18-15-17(9-10-19(18)33-7-3)34(31,32)28-13-11-27(6-2)12-14-28/h9-10,15H,5-8,11-14H2,1-4H3,(H,25,26,30) SECKRCOLJRRGGV-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Benzenesulfonamides (CHEMONTID:0000031) NA (NA) NA (NA) +0400_00435 C8H8O4 4.4773573 COC1=CC(=C(C=C1)O)C(=O)O InChI=1S/C8H8O4/c1-12-5-2-3-7(9)6(4-5)8(10)11/h2-4,9H,1H3,(H,10,11) IZZIWIAOVZOBLF-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Benzoic acids and derivatives (CHEMONTID:0000176) Methoxybenzoic acids and derivatives (CHEMONTID:0002344) M-methoxybenzoic acids and derivatives (CHEMONTID:0002347) +0400_00436 C16H22O11 4.4981694 CC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C InChI=1S/C16H22O11/c1-7(17)22-6-12-13(23-8(2)18)14(24-9(3)19)15(25-10(4)20)16(27-12)26-11(5)21/h12-16H,6H2,1-5H3/t12-,13-,14+,15-,16-/m1/s1 LPTITAGPBXDDGR-IBEHDNSVSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Pentacarboxylic acids and derivatives (CHEMONTID:0002995) NA (NA) NA (NA) +0400_00437 C12H10N4O2 4.5016948 CC1=CC2=C(C=C1C)N=C3C(=N2)C(=O)NC(=O)N3 InChI=1S/C12H10N4O2/c1-5-3-7-8(4-6(5)2)14-10-9(13-7)11(17)16-12(18)15-10/h3-4H,1-2H3,(H2,14,15,16,17,18) ZJTJUVIJVLLGSP-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Pteridines and derivatives (CHEMONTID:0000109) Alloxazines and isoalloxazines (CHEMONTID:0000384) Flavins (CHEMONTID:0001249) NA (NA) +0400_00438 C22H26N2O4S 4.5272895 CC(=O)O[C@@H]1[C@@H](SC2=CC=CC=C2N(C1=O)CCN(C)C)C3=CC=C(C=C3)OC InChI=1S/C22H26N2O4S/c1-15(25)28-20-21(16-9-11-17(27-4)12-10-16)29-19-8-6-5-7-18(19)24(22(20)26)14-13-23(2)3/h5-12,20-21H,13-14H2,1-4H3/t20-,21+/m1/s1 HSUGRBWQSSZJOP-RTWAWAEBSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Benzothiazepines (CHEMONTID:0000317) NA (NA) NA (NA) NA (NA) +0400_00439 C27H38N2O4 4.5438768 CC(C)C(CCCN(C)CCC1=CC(=C(C=C1)OC)OC)(C#N)C2=CC(=C(C=C2)OC)OC InChI=1S/C27H38N2O4/c1-20(2)27(19-28,22-10-12-24(31-5)26(18-22)33-7)14-8-15-29(3)16-13-21-9-11-23(30-4)25(17-21)32-6/h9-12,17-18,20H,8,13-16H2,1-7H3 SGTNSNPWRIOYBX-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Phenylbutylamines (CHEMONTID:0000014) NA (NA) NA (NA) +0400_00440 C9H14O5 4.5574725 CCOC(=O)C(C)C(=O)C(=O)OCC InChI=1S/C9H14O5/c1-4-13-8(11)6(3)7(10)9(12)14-5-2/h6H,4-5H2,1-3H3 OQOCQBJWOCRPQY-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Keto acids and derivatives (CHEMONTID:0000389) Beta-keto acids and derivatives (CHEMONTID:0001114) NA (NA) NA (NA) +0400_00441 C9H16O4 4.5602264 C(CCCC(=O)O)CCCC(=O)O InChI=1S/C9H16O4/c10-8(11)6-4-2-1-3-5-7-9(12)13/h1-7H2,(H,10,11)(H,12,13) BDJRBEYXGGNYIS-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Fatty Acyls (CHEMONTID:0003909) Fatty acids and conjugates (CHEMONTID:0000262) Medium-chain fatty acids (CHEMONTID:0003086) NA (NA) +0400_00442 C11H9NO2 4.5912973 C1=CC=C2C(=C1)C(=CN2)/C=C\C(=O)O InChI=1S/C11H9NO2/c13-11(14)6-5-8-7-12-10-4-2-1-3-9(8)10/h1-7,12H,(H,13,14)/b6-5- PLVPPLCLBIEYEA-WAYWQWQTSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Indoles and derivatives (CHEMONTID:0000211) Indoles (CHEMONTID:0002497) NA (NA) NA (NA) +0400_00443 C26H29N3O6 4.5984881 CC1=C(C(C(=C(N1)C)C(=O)OCCN(C)CC2=CC=CC=C2)C3=CC(=CC=C3)[N+](=O)[O-])C(=O)OC InChI=1S/C26H29N3O6/c1-17-22(25(30)34-4)24(20-11-8-12-21(15-20)29(32)33)23(18(2)27-17)26(31)35-14-13-28(3)16-19-9-6-5-7-10-19/h5-12,15,24,27H,13-14,16H2,1-4H3 ZBBHBTPTTSWHBA-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Pyridines and derivatives (CHEMONTID:0000089) Hydropyridines (CHEMONTID:0002224) Dihydropyridines (CHEMONTID:0000367) Dihydropyridinecarboxylic acids and derivatives (CHEMONTID:0001562) +0400_00444 C8H15NOS2 4.6034822 C1CSSC1CCCCC(=O)N InChI=1S/C8H15NOS2/c9-8(10)4-2-1-3-7-5-6-11-12-7/h7H,1-6H2,(H2,9,10) FCCDDURTIIUXBY-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Dithiolanes (CHEMONTID:0000484) Lipoamides (CHEMONTID:0001154) NA (NA) NA (NA) +0400_00445 C8H14O4 4.6129439 CCOC(=O)CCC(=O)OCC InChI=1S/C8H14O4/c1-3-11-7(9)5-6-8(10)12-4-2/h3-6H2,1-2H3 DKMROQRQHGEIOW-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Fatty Acyls (CHEMONTID:0003909) Fatty acid esters (CHEMONTID:0000324) NA (NA) NA (NA) +0400_00446 C18H24O3 4.6146436 C[C@]12CC[C@H]3[C@H]([C@@H]1C[C@H]([C@@H]2O)O)CCC4=C3C=CC(=C4)O InChI=1S/C18H24O3/c1-18-7-6-13-12-5-3-11(19)8-10(12)2-4-14(13)15(18)9-16(20)17(18)21/h3,5,8,13-17,19-21H,2,4,6-7,9H2,1H3/t13-,14-,15+,16-,17+,18+/m1/s1 PROQIPRRNZUXQM-ZXXIGWHRSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Steroids and steroid derivatives (CHEMONTID:0000258) Estrane steroids (CHEMONTID:0001466) Estrogens and derivatives (CHEMONTID:0003570) NA (NA) +0400_00447 C11H11NO2 4.6259391 C1=CC=C2C(=C1)C(=CN2)CCC(=O)O InChI=1S/C11H11NO2/c13-11(14)6-5-8-7-12-10-4-2-1-3-9(8)10/h1-4,7,12H,5-6H2,(H,13,14) GOLXRNDWAUTYKT-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Indoles and derivatives (CHEMONTID:0000211) Indolyl carboxylic acids and derivatives (CHEMONTID:0001290) NA (NA) NA (NA) +0400_00448 C15H29NO4 4.6498443 CCCCCCCC(=O)O[C@H](CC(=O)[O-])C[N+](C)(C)C InChI=1S/C15H29NO4/c1-5-6-7-8-9-10-15(19)20-13(11-14(17)18)12-16(2,3)4/h13H,5-12H2,1-4H3/t13-/m1/s1 CXTATJFJDMJMIY-CYBMUJFWSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Fatty Acyls (CHEMONTID:0003909) Fatty acid esters (CHEMONTID:0000324) Acyl carnitines (CHEMONTID:0001095) NA (NA) +0400_00449 C19H32N2O5 4.6582819 CCC[C@@H](C(=O)OCC)N[C@@H](C)C(=O)N1[C@H]2CCCC[C@H]2C[C@H]1C(=O)O InChI=1S/C19H32N2O5/c1-4-8-14(19(25)26-5-2)20-12(3)17(22)21-15-10-7-6-9-13(15)11-16(21)18(23)24/h12-16,20H,4-11H2,1-3H3,(H,23,24)/t12-,13-,14-,15-,16-/m0/s1 IPVQLZZIHOAWMC-QXKUPLGCSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Peptides (CHEMONTID:0000348) Dipeptides (CHEMONTID:0004830) +0400_00450 C8H7N 4.7018102 C1=CC=C2C(=C1)C=CN2 InChI=1S/C8H7N/c1-2-4-8-7(3-1)5-6-9-8/h1-6,9H SIKJAQJRHWYJAI-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Indoles and derivatives (CHEMONTID:0000211) Indoles (CHEMONTID:0002497) NA (NA) NA (NA) +0400_00451 C17H21NO 4.7188829 CC1=CC=CC=C1O[C@H](CCNC)C2=CC=CC=C2 InChI=1S/C17H21NO/c1-14-8-6-7-11-16(14)19-17(12-13-18-2)15-9-4-3-5-10-15/h3-11,17-18H,12-13H2,1-2H3/t17-/m1/s1 VHGCDTVCOLNTBX-QGZVFWFLSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Phenol ethers (CHEMONTID:0002341) NA (NA) NA (NA) NA (NA) +0400_00452 C19H24N2 4.7707258 CN(C)CCCN1C2=CC=CC=C2CCC3=CC=CC=C31 InChI=1S/C19H24N2/c1-20(2)14-7-15-21-18-10-5-3-8-16(18)12-13-17-9-4-6-11-19(17)21/h3-6,8-11H,7,12-15H2,1-2H3 BCGWQEUPMDMJNV-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Benzazepines (CHEMONTID:0000293) Dibenzazepines (CHEMONTID:0000320) NA (NA) NA (NA) +0400_00453 C20H31NO 4.77473 C1CCC(CC1)C(CCN2CCCCC2)(C3=CC=CC=C3)O InChI=1S/C20H31NO/c22-20(18-10-4-1-5-11-18,19-12-6-2-7-13-19)14-17-21-15-8-3-9-16-21/h1,4-5,10-11,19,22H,2-3,6-9,12-17H2 HWHLPVGTWGOCJO-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic nitrogen compounds (CHEMONTID:0004707) Organonitrogen compounds (CHEMONTID:0000278) Amines (CHEMONTID:0002449) Aralkylamines (CHEMONTID:0003899) NA (NA) +0400_00454 C37H67NO13 4.8223925 CC[C@@H]1[C@@]([C@@H]([C@H](C(=O)[C@@H](C[C@@]([C@@H]([C@H]([C@@H]([C@H](C(=O)O1)C)O[C@H]2C[C@@]([C@H]([C@@H](O2)C)O)(C)OC)C)O[C@H]3[C@@H]([C@H](C[C@H](O3)C)N(C)C)O)(C)O)C)C)O)(C)O InChI=1S/C37H67NO13/c1-14-25-37(10,45)30(41)20(4)27(39)18(2)16-35(8,44)32(51-34-28(40)24(38(11)12)15-19(3)47-34)21(5)29(22(6)33(43)49-25)50-26-17-36(9,46-13)31(42)23(7)48-26/h18-26,28-32,34,40-42,44-45H,14-17H2,1-13H3/t18-,19-,20+,21+,22-,23+,24+,25-,26+,28-,29+,30-,31+,32-,34+,35-,36-,37-/m1/s1 ULGZDMOVFRHVEP-RWJQBGPGSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbohydrates and carbohydrate conjugates (CHEMONTID:0000011) Aminosaccharides (CHEMONTID:0003305) Aminoglycosides (CHEMONTID:0000282) +0400_00455 C11H11NO2 4.8456034 COC(=O)CC1=CNC2=CC=CC=C21 InChI=1S/C11H11NO2/c1-14-11(13)6-8-7-12-10-5-3-2-4-9(8)10/h2-5,7,12H,6H2,1H3 KTHADMDGDNYQRX-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Indoles and derivatives (CHEMONTID:0000211) Indolyl carboxylic acids and derivatives (CHEMONTID:0001290) Indole-3-acetic acid derivatives (CHEMONTID:0001252) NA (NA) +0400_00456 C20H23N 4.848747 CN(C)CCC=C1C2=CC=CC=C2CCC3=CC=CC=C31 InChI=1S/C20H23N/c1-21(2)15-7-12-20-18-10-5-3-8-16(18)13-14-17-9-4-6-11-19(17)20/h3-6,8-12H,7,13-15H2,1-2H3 KRMDCWKBEZIMAB-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Dibenzocycloheptenes (CHEMONTID:0000019) NA (NA) NA (NA) NA (NA) +0400_00457 C21H28O5 4.869607 C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@H]2C(=O)C[C@]4([C@H]3CC[C@@]4(C(=O)CO)O)C InChI=1S/C21H28O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h9,14-15,18,22,26H,3-8,10-11H2,1-2H3/t14-,15-,18+,19-,20-,21-/m0/s1 MFYSYFVPBJMHGN-ZPOLXVRWSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Steroids and steroid derivatives (CHEMONTID:0000258) Hydroxysteroids (CHEMONTID:0001295) 21-hydroxysteroids (CHEMONTID:0003095) NA (NA) +0400_00458 C16H29N3O6S 4.8798841 CCCCCCSC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N InChI=1S/C16H29N3O6S/c1-2-3-4-5-8-26-10-12(15(23)18-9-14(21)22)19-13(20)7-6-11(17)16(24)25/h11-12H,2-10,17H2,1H3,(H,18,23)(H,19,20)(H,21,22)(H,24,25)/t11-,12-/m0/s1 HXJDWCWJDCOHDG-RYUDHWBXSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Peptides (CHEMONTID:0000348) Oligopeptides (CHEMONTID:0004831) +0400_00459 C9H8O2 4.9186154 C1=CC=C(C=C1)/C=C/C(=O)O InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ WBYWAXJHAXSJNI-VOTSOKGWSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Cinnamic acids and derivatives (CHEMONTID:0000476) Cinnamic acids (CHEMONTID:0002504) NA (NA) NA (NA) +0400_00460 C12H13NO2 4.9221186 C1=CC=C2C(=C1)C(=CN2)CCCC(=O)O InChI=1S/C12H13NO2/c14-12(15)7-3-4-9-8-13-11-6-2-1-5-10(9)11/h1-2,5-6,8,13H,3-4,7H2,(H,14,15) JTEDVYBZBROSJT-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Indoles and derivatives (CHEMONTID:0000211) Indoles (CHEMONTID:0002497) 3-alkylindoles (CHEMONTID:0004196) NA (NA) +0400_00461 C10H18O4 4.9609664 C(CCCCC(=O)O)CCCC(=O)O InChI=1S/C10H18O4/c11-9(12)7-5-3-1-2-4-6-8-10(13)14/h1-8H2,(H,11,12)(H,13,14) CXMXRPHRNRROMY-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Fatty Acyls (CHEMONTID:0003909) Fatty acids and conjugates (CHEMONTID:0000262) Medium-chain fatty acids (CHEMONTID:0003086) NA (NA) +0400_00462 C11H14O2 5.0049953 C1=CC=C(C=C1)CCCCC(=O)O InChI=1S/C11H14O2/c12-11(13)9-5-4-8-10-6-2-1-3-7-10/h1-3,6-7H,4-5,8-9H2,(H,12,13) BYHDDXPKOZIZRV-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Fatty Acyls (CHEMONTID:0003909) Fatty acids and conjugates (CHEMONTID:0000262) Medium-chain fatty acids (CHEMONTID:0003086) NA (NA) +0400_00463 C10H10O2 5.0164603 COC1=CC=CC=C1/C=C/C=O InChI=1S/C10H10O2/c1-12-10-7-3-2-5-9(10)6-4-8-11/h2-8H,1H3/b6-4+ KKVZAVRSVHUSPL-GQCTYLIASA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Cinnamaldehydes (CHEMONTID:0000029) NA (NA) NA (NA) NA (NA) +0400_00464 C21H30O5 5.0236442 C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@H]2[C@H](C[C@]4([C@H]3CC[C@]4(C(=O)CO)O)C)O InChI=1S/C21H30O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h9,14-16,18,22,24,26H,3-8,10-11H2,1-2H3/t14-,15-,16-,18+,19-,20-,21+/m0/s1 JYGXADMDTFJGBT-CZFMHFDVSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Steroids and steroid derivatives (CHEMONTID:0000258) Hydroxysteroids (CHEMONTID:0001295) 21-hydroxysteroids (CHEMONTID:0003095) NA (NA) +0400_00465 C10H20O3 5.0632967 C(CCCCC(=O)O)CCCCO InChI=1S/C10H20O3/c11-9-7-5-3-1-2-4-6-8-10(12)13/h11H,1-9H2,(H,12,13) YJCJVMMDTBEITC-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Hydroxy acids and derivatives (CHEMONTID:0000472) Medium-chain hydroxy acids and derivatives (CHEMONTID:0000299) NA (NA) NA (NA) +0400_00466 C12H18N2O3S 5.1092847 CCCCNC(=O)NS(=O)(=O)C1=CC=C(C=C1)C InChI=1S/C12H18N2O3S/c1-3-4-9-13-12(15)14-18(16,17)11-7-5-10(2)6-8-11/h5-8H,3-4,9H2,1-2H3,(H2,13,14,15) JLRGJRBPOGGCBT-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Benzenesulfonamides (CHEMONTID:0000031) NA (NA) NA (NA) +0400_00467 C14H16N2O2 5.1379064 CCOC(=O)C1=CN=CN1[C@H](C)C2=CC=CC=C2 InChI=1S/C14H16N2O2/c1-3-18-14(17)13-9-15-10-16(13)11(2)12-7-5-4-6-8-12/h4-11H,3H2,1-2H3/t11-/m1/s1 NPUKDXXFDDZOKR-LLVKDONJSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Azoles (CHEMONTID:0000436) Imidazoles (CHEMONTID:0000078) Substituted imidazoles (CHEMONTID:0002310) Carbonylimidazoles (CHEMONTID:0002529) +0400_00468 C8H16O3 5.1832033 CCCCCCC(C(=O)O)O InChI=1S/C8H16O3/c1-2-3-4-5-6-7(9)8(10)11/h7,9H,2-6H2,1H3,(H,10,11) JKRDADVRIYVCCY-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Fatty Acyls (CHEMONTID:0003909) Fatty acids and conjugates (CHEMONTID:0000262) Medium-chain fatty acids (CHEMONTID:0003086) NA (NA) +0400_00469 C21H26N2S2 5.1940878 CN1CCCCC1CCN2C3=CC=CC=C3SC4=C2C=C(C=C4)SC InChI=1S/C21H26N2S2/c1-22-13-6-5-7-16(22)12-14-23-18-8-3-4-9-20(18)25-21-11-10-17(24-2)15-19(21)23/h3-4,8-11,15-16H,5-7,12-14H2,1-2H3 KLBQZWRITKRQQV-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Benzothiazines (CHEMONTID:0000309) Phenothiazines (CHEMONTID:0000310) NA (NA) NA (NA) +0400_00470 C12H13NO2 5.2117638 CCOC(=O)CC1=CNC2=CC=CC=C21 InChI=1S/C12H13NO2/c1-2-15-12(14)7-9-8-13-11-6-4-3-5-10(9)11/h3-6,8,13H,2,7H2,1H3 HUDBDWIQSIGUDI-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Indoles and derivatives (CHEMONTID:0000211) Indolyl carboxylic acids and derivatives (CHEMONTID:0001290) Indole-3-acetic acid derivatives (CHEMONTID:0001252) NA (NA) +0400_00471 C10H19NO3 5.2158971 CCCCCCCC(=O)NCC(=O)O InChI=1S/C10H19NO3/c1-2-3-4-5-6-7-9(12)11-8-10(13)14/h2-8H2,1H3,(H,11,12)(H,13,14) SAVLIIGUQOSOEP-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0400_00472 C17H33NO4 5.2458166 CCCCCCCCCC(=O)OC(CC(=O)[O-])C[N+](C)(C)C InChI=1S/C17H33NO4/c1-5-6-7-8-9-10-11-12-17(21)22-15(13-16(19)20)14-18(2,3)4/h15H,5-14H2,1-4H3 LZOSYCMHQXPBFU-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Fatty Acyls (CHEMONTID:0003909) Fatty acid esters (CHEMONTID:0000324) Acyl carnitines (CHEMONTID:0001095) NA (NA) +0400_00473 C10H12O3 5.2475873 CCCOC(=O)C1=CC=C(C=C1)O InChI=1S/C10H12O3/c1-2-7-13-10(12)8-3-5-9(11)6-4-8/h3-6,11H,2,7H2,1H3 QELSKZZBTMNZEB-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Benzoic acids and derivatives (CHEMONTID:0000176) Benzoic acid esters (CHEMONTID:0001350) p-Hydroxybenzoic acid esters (CHEMONTID:0004701) +0400_00474 C17H18N2O6 5.2799077 CC1=C(C(C(=C(N1)C)C(=O)OC)C2=CC=CC=C2[N+](=O)[O-])C(=O)OC InChI=1S/C17H18N2O6/c1-9-13(16(20)24-3)15(14(10(2)18-9)17(21)25-4)11-7-5-6-8-12(11)19(22)23/h5-8,15,18H,1-4H3 HYIMSNHJOBLJNT-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Pyridines and derivatives (CHEMONTID:0000089) Hydropyridines (CHEMONTID:0002224) Dihydropyridines (CHEMONTID:0000367) Dihydropyridinecarboxylic acids and derivatives (CHEMONTID:0001562) +0400_00475 C8H8O3 5.2903502 CC1=C(C(=CC=C1)C(=O)O)O InChI=1S/C8H8O3/c1-5-3-2-4-6(7(5)9)8(10)11/h2-4,9H,1H3,(H,10,11) WHSXTWFYRGOBGO-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Benzoic acids and derivatives (CHEMONTID:0000176) Hydroxybenzoic acid derivatives (CHEMONTID:0001248) Salicylic acid and derivatives (CHEMONTID:0000487) +0400_00476 C21H30O4 5.3131685 C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@H]2[C@H](C[C@]4([C@H]3CC[C@@H]4C(=O)CO)C)O InChI=1S/C21H30O4/c1-20-8-7-13(23)9-12(20)3-4-14-15-5-6-16(18(25)11-22)21(15,2)10-17(24)19(14)20/h9,14-17,19,22,24H,3-8,10-11H2,1-2H3/t14-,15-,16+,17-,19+,20-,21-/m0/s1 OMFXVFTZEKFJBZ-HJTSIMOOSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Steroids and steroid derivatives (CHEMONTID:0000258) Hydroxysteroids (CHEMONTID:0001295) 21-hydroxysteroids (CHEMONTID:0003095) NA (NA) +0400_00477 C23H32O6 5.3156671 CC(=O)OCC(=O)[C@]1(CC[C@@H]2[C@@]1(C[C@@H]([C@H]3[C@H]2CCC4=CC(=O)CC[C@]34C)O)C)O InChI=1S/C23H32O6/c1-13(24)29-12-19(27)23(28)9-7-17-16-5-4-14-10-15(25)6-8-21(14,2)20(16)18(26)11-22(17,23)3/h10,16-18,20,26,28H,4-9,11-12H2,1-3H3/t16-,17-,18-,20+,21-,22-,23-/m0/s1 ALEXXDVDDISNDU-JZYPGELDSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Steroids and steroid derivatives (CHEMONTID:0000258) Pregnane steroids (CHEMONTID:0003569) Gluco/mineralocorticoids, progestogins and derivatives (CHEMONTID:0001468) NA (NA) +0400_00478 C21H30O4 5.3293303 C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CC[C@@]4(C(=O)CO)O)C InChI=1S/C21H30O4/c1-19-8-5-14(23)11-13(19)3-4-15-16(19)6-9-20(2)17(15)7-10-21(20,25)18(24)12-22/h11,15-17,22,25H,3-10,12H2,1-2H3/t15-,16+,17+,19+,20+,21+/m1/s1 WHBHBVVOGNECLV-OBQKJFGGSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Steroids and steroid derivatives (CHEMONTID:0000258) Hydroxysteroids (CHEMONTID:0001295) 21-hydroxysteroids (CHEMONTID:0003095) NA (NA) +0400_00479 C15H14O4 5.3521946 CC1=C(C2=CC=CC=C2C(=C1)OC(=O)C)OC(=O)C InChI=1S/C15H14O4/c1-9-8-14(18-10(2)16)12-6-4-5-7-13(12)15(9)19-11(3)17/h4-8H,1-3H3 RYWSYCQQUDFMAU-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Naphthalenes (CHEMONTID:0000023) NA (NA) NA (NA) NA (NA) +0400_00480 C16H14O3 5.3733139 CC(C1=CC(=CC=C1)C(=O)C2=CC=CC=C2)C(=O)O InChI=1S/C16H14O3/c1-11(16(18)19)13-8-5-9-14(10-13)15(17)12-6-3-2-4-7-12/h2-11H,1H3,(H,18,19) DKYWVDODHFEZIM-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Benzophenones (CHEMONTID:0000120) NA (NA) NA (NA) diff --git a/processed_data/0400/0400_validation_qspr_outliers.tsv b/processed_data/0400/0400_validation_qspr_outliers.tsv new file mode 100644 index 000000000..64f2c902b --- /dev/null +++ b/processed_data/0400/0400_validation_qspr_outliers.tsv @@ -0,0 +1,16 @@ +id error +0400_00189 1.692086484131993 +0400_00199 1.5948259145955417 +0400_00210 1.5480072456790157 +0400_00237 1.4142456577099356 +0400_00258 2.210622257943214 +0400_00263 1.9668395430613672 +0400_00270 1.4212727948077197 +0400_00273 1.845387190774137 +0400_00353 1.3423736495913519 +0400_00360 1.5424770889886814 +0400_00362 1.9303840240795485 +0400_00433 2.170064035998653 +0400_00450 1.5864795121594493 +0400_00458 1.5733331451978976 +0400_00475 1.400327755532437 diff --git a/processed_data/0401/0401_descriptors_canonical_success.tsv b/processed_data/0401/0401_descriptors_canonical_success.tsv new file mode 100644 index 000000000..6db0cc369 --- /dev/null +++ b/processed_data/0401/0401_descriptors_canonical_success.tsv @@ -0,0 +1,534 @@ +id Wlambda1.unity Wlambda2.unity Wlambda3.unity Wnu1.unity Wnu2.unity Wgamma1.unity Wgamma2.unity Wgamma3.unity Weta1.unity Weta2.unity Weta3.unity WT.unity WA.unity WV.unity WK.unity WG.unity WD.unity BCUTw.1l BCUTw.1h BCUTc.1l BCUTc.1h BCUTp.1l BCUTp.1h Fsp3 XLogP MW LipinskiFailures nRotB MLogP nAtomP nAtomLC nB nBase nAtom nAromBond naAromAtom ALogP ALogp2 AMR nAcid nSmallRings nAromRings nRingBlocks nAromBlocks nRings3 nRings4 nRings5 nRings6 nRings7 nRings8 nRings9 tpsaEfficiency Zagreb WPATH WPOL WTPT.1 WTPT.2 WTPT.3 WTPT.4 WTPT.5 VAdjMat VABC TopoPSA topoShape geomShape PetitjeanNumber MDEC.11 MDEC.12 MDEC.13 MDEC.14 MDEC.22 MDEC.23 MDEC.24 MDEC.33 MDEC.34 MDEC.44 MDEO.11 MDEO.12 MDEO.22 MDEN.11 MDEN.12 MDEN.13 MDEN.22 MDEN.23 MDEN.33 khs.sLi khs.ssBe khs.ssssBe khs.ssBH khs.sssB khs.ssssB khs.sCH3 khs.dCH2 khs.ssCH2 khs.tCH khs.dsCH khs.aaCH khs.sssCH khs.ddC khs.tsC khs.dssC khs.aasC khs.aaaC khs.ssssC khs.sNH3 khs.sNH2 khs.ssNH2 khs.dNH khs.ssNH khs.aaNH khs.tN khs.sssNH khs.dsN khs.aaN khs.sssN khs.ddsN khs.aasN khs.ssssN khs.sOH khs.dO khs.ssO khs.aaO khs.sF khs.sSiH3 khs.ssSiH2 khs.sssSiH khs.ssssSi khs.sPH2 khs.ssPH khs.sssP khs.dsssP khs.sssssP khs.sSH khs.dS khs.ssS khs.aaS khs.dssS khs.ddssS khs.sCl khs.sGeH3 khs.ssGeH2 khs.sssGeH khs.ssssGe khs.sAsH2 khs.ssAsH khs.sssAs khs.sssdAs khs.sssssAs khs.sSeH khs.dSe khs.ssSe khs.aaSe khs.dssSe khs.ddssSe khs.sBr khs.sSnH3 khs.ssSnH2 khs.sssSnH khs.ssssSn khs.sI khs.sPbH3 khs.ssPbH2 khs.sssPbH khs.ssssPb Kier1 Kier2 Kier3 HybRatio fragC FMF ECCEN SP.0 SP.1 SP.2 SP.3 SP.4 SP.5 SP.6 SP.7 VP.0 VP.1 VP.2 VP.3 VP.4 VP.5 VP.6 VP.7 SPC.4 SPC.5 SPC.6 VPC.4 VPC.5 VPC.6 SC.3 SC.4 SC.5 SC.6 VC.3 VC.4 VC.5 VC.6 SCH.3 SCH.4 SCH.5 SCH.6 SCH.7 VCH.3 VCH.4 VCH.5 VCH.6 VCH.7 C1SP1 C2SP1 C1SP2 C2SP2 C3SP2 C1SP3 C2SP3 C3SP3 C4SP3 ATSp1 ATSp2 ATSp3 ATSp4 ATSp5 ATSm1 ATSm2 ATSm3 ATSm4 ATSm5 ATSc1 ATSc2 ATSc3 ATSc4 ATSc5 nHBDon nHBAcc PPSA.1 PPSA.2 PPSA.3 PNSA.1 PNSA.2 PNSA.3 DPSA.1 DPSA.2 DPSA.3 FPSA.1 FPSA.2 FPSA.3 FNSA.1 FNSA.2 FNSA.3 WPSA.1 WPSA.2 WPSA.3 WNSA.1 WNSA.2 WNSA.3 RPCG RNCG RPCS RNCS THSA TPSA RHSA RPSA bpol apol MOMI.X MOMI.Y MOMI.Z MOMI.XY MOMI.XZ MOMI.YZ MOMI.R LOBMAX LOBMIN GRAV.1 GRAV.2 GRAV.3 GRAVH.1 GRAVH.2 GRAVH.3 GRAV.4 GRAV.5 GRAV.6 +0401_00001 11.993426859997017 14.009812396457065 -0.36377748676509886 0.028492336180616192 4.735540077971071 7.450655696460586 1 -0.6820000000000002 202.34063139549454 1 11 2.12 0 14 13 4 40 0 0 -1.5038000000000005 2.2614144400000016 62.5574 0 0 0 0 0 0 0 0 0 0 0 0 0.37633073147832924 50 455 11 26.828469012655187 1.9163192151896562 10.752713339054845 0 10.752713339054845 4.700439718141093 76.1 0.8571428571428571 0.46153846153846156 0 0 0 0 12.295386033087754 0 0 0 0 0 0 0 0 0.07692307692307693 0.6666666666666667 0 0.19999999999999996 0 0 0 0 0 0 0 0 0 0 10 0 0 0 0 0 0 0 0 0 0 0 2 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 14 13 13.090909090909092 1 1339.04 0 254 10.485281374238571 6.914213562373096 4.535533905932738 2.957106781186548 1.9142135623730954 1.2285533905932737 0.7803300858899107 0.48927669529663687 9.22576835024473 5.730710143300821 3.491563831562721 2.072461852836958 1.2041241452319316 0.737167653187317 0.44045042026428427 0.25430713129702165 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 6 4 0 0 636.3780069252568 611.1863491739991 570.1239485687014 521.8515081620001 470.73048309737595 15.439921205105923 13.997091599082674 12.997091599082674 11.997091599082674 11.05232446891385 0.19004106894119835 -0.08732717662131029 0.003313053280621518 -0.06233911822184973 0.04348846761029397 4 4 28.42338199999999 39.336617999999994 +0401_00002 11.993550775296416 14.009509943753866 -0.3637650936360762 0.028282314790975326 4.725352076065344 7.030231135794029 1 -1.012 131.21951781687446 0 6 1.79 0 9 8 3 26 0 0 -1.7489999999999994 3.059000999999998 40.3238 0 0 0 0 0 0 0 0 0 0 0 0 0.48855346872151456 30 120 6 16.82976753783411 1.8699741708704565 7.748731733130747 0 7.748731733130747 4 64.07 1 0.5 0 0 0 0 6.120463943040977 0 0 0 0 0 0 0 0 0.12499999999999997 0.5 0 0 0 0 0 0 0 0 0 0 0 0 6 0 0 0 0 0 0 0 0 0 0 0 2 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 9 8 8 1 553.03 0 96 6.949747468305834 4.414213562373095 2.767766952966369 1.7071067811865475 1.0303300858899105 0.6035533905932737 0.33838834764831843 0.17677669529663687 5.897341225498536 3.5236033621142737 2.034457050376173 1.1153550716504106 0.5791241452319316 0.3211142625940433 0.16456207261596578 0.07216878364870323 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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-0.12809466622268176 5 7 49.58390099999999 80.34409899999997 diff --git a/processed_data/0401/0401_descriptors_isomeric_success.tsv b/processed_data/0401/0401_descriptors_isomeric_success.tsv new file mode 100644 index 000000000..93a489096 --- /dev/null +++ b/processed_data/0401/0401_descriptors_isomeric_success.tsv @@ -0,0 +1,534 @@ +id Wlambda1.unity Wlambda2.unity Wlambda3.unity Wnu1.unity Wnu2.unity Wgamma1.unity Wgamma2.unity Wgamma3.unity Weta1.unity Weta2.unity Weta3.unity WT.unity WA.unity WV.unity WK.unity WG.unity WD.unity BCUTw.1l BCUTw.1h BCUTc.1l BCUTc.1h BCUTp.1l BCUTp.1h Fsp3 XLogP MW LipinskiFailures nRotB MLogP nAtomP nAtomLC nB nBase nAtom nAromBond naAromAtom ALogP ALogp2 AMR nAcid nSmallRings nAromRings nRingBlocks nAromBlocks nRings3 nRings4 nRings5 nRings6 nRings7 nRings8 nRings9 tpsaEfficiency Zagreb WPATH WPOL WTPT.1 WTPT.2 WTPT.3 WTPT.4 WTPT.5 VAdjMat VABC TopoPSA topoShape geomShape PetitjeanNumber MDEC.11 MDEC.12 MDEC.13 MDEC.14 MDEC.22 MDEC.23 MDEC.24 MDEC.33 MDEC.34 MDEC.44 MDEO.11 MDEO.12 MDEO.22 MDEN.11 MDEN.12 MDEN.13 MDEN.22 MDEN.23 MDEN.33 khs.sLi khs.ssBe khs.ssssBe khs.ssBH khs.sssB khs.ssssB khs.sCH3 khs.dCH2 khs.ssCH2 khs.tCH khs.dsCH khs.aaCH khs.sssCH khs.ddC khs.tsC khs.dssC khs.aasC khs.aaaC khs.ssssC khs.sNH3 khs.sNH2 khs.ssNH2 khs.dNH khs.ssNH khs.aaNH khs.tN khs.sssNH khs.dsN khs.aaN khs.sssN khs.ddsN khs.aasN khs.ssssN khs.sOH khs.dO khs.ssO khs.aaO khs.sF khs.sSiH3 khs.ssSiH2 khs.sssSiH khs.ssssSi khs.sPH2 khs.ssPH khs.sssP khs.dsssP khs.sssssP khs.sSH khs.dS khs.ssS khs.aaS khs.dssS khs.ddssS khs.sCl khs.sGeH3 khs.ssGeH2 khs.sssGeH khs.ssssGe khs.sAsH2 khs.ssAsH khs.sssAs khs.sssdAs khs.sssssAs khs.sSeH khs.dSe khs.ssSe khs.aaSe khs.dssSe khs.ddssSe khs.sBr khs.sSnH3 khs.ssSnH2 khs.sssSnH khs.ssssSn khs.sI khs.sPbH3 khs.ssPbH2 khs.sssPbH khs.ssssPb Kier1 Kier2 Kier3 HybRatio fragC FMF ECCEN SP.0 SP.1 SP.2 SP.3 SP.4 SP.5 SP.6 SP.7 VP.0 VP.1 VP.2 VP.3 VP.4 VP.5 VP.6 VP.7 SPC.4 SPC.5 SPC.6 VPC.4 VPC.5 VPC.6 SC.3 SC.4 SC.5 SC.6 VC.3 VC.4 VC.5 VC.6 SCH.3 SCH.4 SCH.5 SCH.6 SCH.7 VCH.3 VCH.4 VCH.5 VCH.6 VCH.7 C1SP1 C2SP1 C1SP2 C2SP2 C3SP2 C1SP3 C2SP3 C3SP3 C4SP3 ATSp1 ATSp2 ATSp3 ATSp4 ATSp5 ATSm1 ATSm2 ATSm3 ATSm4 ATSm5 ATSc1 ATSc2 ATSc3 ATSc4 ATSc5 nHBDon nHBAcc PPSA.1 PPSA.2 PPSA.3 PNSA.1 PNSA.2 PNSA.3 DPSA.1 DPSA.2 DPSA.3 FPSA.1 FPSA.2 FPSA.3 FNSA.1 FNSA.2 FNSA.3 WPSA.1 WPSA.2 WPSA.3 WNSA.1 WNSA.2 WNSA.3 RPCG RNCG RPCS RNCS THSA TPSA RHSA RPSA bpol apol MOMI.X MOMI.Y MOMI.Z MOMI.XY MOMI.XZ MOMI.YZ MOMI.R LOBMAX LOBMIN GRAV.1 GRAV.2 GRAV.3 GRAVH.1 GRAVH.2 GRAVH.3 GRAV.4 GRAV.5 GRAV.6 +0401_00001 11.993426859997017 14.009812396457065 -0.36377748676509886 0.028492336180616192 4.735540077971071 7.450655696460586 1 -0.6820000000000002 202.34063139549454 1 11 2.12 0 14 13 4 40 0 0 -1.5038000000000005 2.2614144400000016 62.5574 0 0 0 0 0 0 0 0 0 0 0 0 0.37633073147832924 50 455 11 26.828469012655187 1.9163192151896562 10.752713339054845 0 10.752713339054845 4.700439718141093 76.1 0.8571428571428571 0.46153846153846156 0 0 0 0 12.295386033087754 0 0 0 0 0 0 0 0 0.07692307692307693 0.6666666666666667 0 0.19999999999999996 0 0 0 0 0 0 0 0 0 0 10 0 0 0 0 0 0 0 0 0 0 0 2 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 14 13 13.090909090909092 1 1339.04 0 254 10.485281374238571 6.914213562373096 4.535533905932738 2.957106781186548 1.9142135623730954 1.2285533905932737 0.7803300858899107 0.48927669529663687 9.22576835024473 5.730710143300821 3.491563831562721 2.072461852836958 1.2041241452319316 0.737167653187317 0.44045042026428427 0.25430713129702165 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 6 4 0 0 636.3780069252568 611.1863491739991 570.1239485687014 521.8515081620001 470.73048309737595 15.439921205105923 13.997091599082674 12.997091599082674 11.997091599082674 11.05232446891385 0.19004106894119835 -0.08732717662131029 0.003313053280621518 -0.06233911822184973 0.04348846761029397 4 4 28.42338199999999 39.336617999999994 +0401_00002 11.993550775296416 14.009509943753866 -0.3637650936360762 0.028282314790975326 4.725352076065344 7.030231135794029 1 -1.012 131.21951781687446 0 6 1.79 0 9 8 3 26 0 0 -1.7489999999999994 3.059000999999998 40.3238 0 0 0 0 0 0 0 0 0 0 0 0 0.48855346872151456 30 120 6 16.82976753783411 1.8699741708704565 7.748731733130747 0 7.748731733130747 4 64.07 1 0.5 0 0 0 0 6.120463943040977 0 0 0 0 0 0 0 0 0.12499999999999997 0.5 0 0 0 0 0 0 0 0 0 0 0 0 6 0 0 0 0 0 0 0 0 0 0 0 2 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 9 8 8 1 553.03 0 96 6.949747468305834 4.414213562373095 2.767766952966369 1.7071067811865475 1.0303300858899105 0.6035533905932737 0.33838834764831843 0.17677669529663687 5.897341225498536 3.5236033621142737 2.034457050376173 1.1153550716504106 0.5791241452319316 0.3211142625940433 0.16456207261596578 0.07216878364870323 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4 2 0 0 360.35949180627455 335.40901189379895 294.93071681494155 247.7540633994142 198.620436038086 10.079940903829442 8.664727732721781 7.66472773272178 6.66472773272178 5.719960602552962 0.12592207975406627 -0.052637297792852256 6.870435920283569e-4 -0.06490415247182342 0.07878802405412978 3 3 17.924518999999997 25.195481000000004 +0401_00003 11.993511800588655 14.009510910968986 -0.36389933378852 0.0272937856596219 4.739145586480023 7.207354789106415 1 -0.6540000000000001 145.24613522131403 0 7 1.9 0 10 9 3 29 0 0 -1.169 1.3665610000000001 44.9676 0 0 0 0 0 0 0 0 0 0 0 0 0.44138142663054775 34 165 7 18.82909733129015 1.882909733129015 7.770273602762627 0 7.770273602762627 4.169925001442312 64.07 0.8 0.4444444444444444 0 0 0 0 7.87963742121468 0 0 0 0 0 0 0 0 0.1111111111111111 0.447213595499958 0 0 0 0 0 0 0 0 0 0 0 0 7 0 0 0 0 0 0 0 0 0 0 0 2 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 10 9 9.142857142857142 1 694.03 0 122 7.65685424949238 4.914213562373096 3.121320343559643 1.9571067811865475 1.2071067811865475 0.7285533905932737 0.42677669529663687 0.23927669529663687 6.604448006685086 4.023603362114273 2.388010440969447 1.3653550716504106 0.7463996399133722 0.40950261024236173 0.22706207261596578 0.11636295747286243 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4 3 0 0 417.9234435499575 392.780553478821 351.79898187170437 303.69755367211934 253.02622579833996 11.079940903829442 9.664727732721781 8.664727732721781 7.66472773272178 6.692344167637371 0.12472658805698067 -0.05538187766863962 0.0011314849349904669 -0.028439465209357206 0.005746674283393799 3 3 20.110932999999996 28.289067000000006 +0401_00004 11.993387150972232 15.994919684301658 -0.364166387658474 0.19664223269308767 4.026008306723545 7.48169820806833 0.9166666666666666 -0.40600000000000014 244.3773896242915 1 13 2.2300000000000004 3 16 16 3 45 0 0 -1.4823999999999997 2.197509759999999 72.00120000000001 0 0 0 0 0 0 0 0 0 0 0 0 0.32420749196054666 64 802 14 32.66156166227796 1.921268333075174 13.630332840572837 2.382071268920991 11.248261571651847 5 79.18 0.875 0.4666666666666667 0 1.3122499289135068 1 0 12.295386033087754 1.550489997239133 0 0 0 0 0 0 0 0 0.3864019448872137 0 0.5313292845913056 0 0 0 0 0 0 0 0 1 0 10 0 0 0 0 0 0 1 0 0 0 0 1 0 0 3 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 17 14.0625 16 0.9166666666666666 1664.05 0 367 12.769738424614747 8.270055610029662 6.071609281238177 3.635027805014831 2.393576115431002 1.5675139025074154 1.020011362418864 0.6587569512537078 11.056666371518967 6.6301393886621645 4.185851610112443 2.419059881847004 1.4548698042205856 0.8961657828354433 0.5270999275167956 0.3155775854617454 0.2886751345948129 0.20412414523193154 0.14433756729740646 0.07216878364870323 0.051031036307982884 0.036084391824351615 0.4082482904638631 0 0 0 0.10206207261596577 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 7 4 0 0 770.2960648370098 752.1663986987693 734.439121530125 666.9920718411726 615.8128865485364 19.214390240646868 17.495365509395686 18.048827106462305 15.32918357621524 14.384416446046416 0.333811365130676 -0.16746696900707053 0.027173841021519003 -0.07208490474520887 0.06221810102857586 4 5 32.887795999999994 44.99220399999999 +0401_00005 11.993656828368499 14.009277650076255 -0.36388761949797593 0.02712948523670186 4.668014920393294 6.5742601049579825 1 -0.6260000000000001 88.15163904713349 0 3 1.68 0 6 5 2 18 0 0 -0.8342000000000005 0.6958896400000009 27.3778 0 0 0 0 0 0 0 0 0 0 0 0 0.5906920699574171 18 35 3 10.839150429449553 1.8065250715749255 4.776650429449553 0 4.776650429449553 3.321928094887362 52.04 0.6666666666666666 0.4 0 0 0 0 3.965406456500188 0 0 0 0 0 0 0 0 0.19999999999999996 0 0 0 0 0 0 0 0 0 0 0 0 0 4 0 0 0 0 0 0 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 6 5 5.333333333333333 1 259.02 0 38 4.82842712474619 2.914213562373095 1.7071067811865475 0.9571067811865475 0.5 0.25 0 0 3.9831276631254413 2.3164965809277263 1.2844570503761732 0.6582482904638631 0.2886751345948129 0.08333333333333333 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2 2 0 0 203.36592372656267 179.31289676562517 141.05480828125013 98.09169998437508 56.58034301562505 6.719960602552961 5.33236386636089 4.3323638663608905 3.3323638663608905 2.3323638663608905 0.059412535501490754 -0.023431328830365583 -9.708484950748941e-4 0.006168861866109167 -0.028735419255670483 2 2 11.798484 17.241516 +0401_00006 11.993598157147408 14.009278376145552 -0.3638928169699394 0.027115410821806962 4.7128184735665055 6.929514916272301 1 -0.2680000000000001 102.17825645157308 0 4 1.7899999999999998 0 7 6 2 21 0 0 -0.37799999999999967 0.14288399999999976 31.9788 0 0 0 0 0 0 0 0 0 0 0 0 0.5096180189123705 22 56 4 12.833788777097872 1.8333983967282674 4.802538777097871 0 4.802538777097871 3.584962500721156 52.04 1 0.5 0 0 0 0 5.6762400186093895 0 0 0 0 0 0 0 0 0.16666666666666669 0 0 0 0 0 0 0 0 0 0 0 0 0 5 0 0 0 0 0 0 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 7 6 6 1 358.02 0 54 5.535533905932738 3.414213562373095 2.060660171779821 1.2071067811865475 0.6767766952966369 0.35355339059327373 0.17677669529663687 0 4.690234444311989 2.8164965809277263 1.638010440969447 0.9082482904638631 0.46545182989144973 0.20412414523193154 0.05892556509887897 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2 3 0 0 259.14526693164083 234.41747867578147 194.45748180468763 148.34296185937512 101.43586251171882 7.719960602552961 6.33236386636089 5.33236386636089 4.3323638663608905 3.3323638663608905 0.05927520183198108 -0.02410499750047903 -0.004307773451349868 0.003687308127458671 0.006548352179130562 2 2 13.984898 20.335102000000003 +0401_00007 11.993731986646475 14.009276924804189 -0.3637538711797121 0.028120910949165173 4.578350866131779 6.217007331654515 1 -0.9840000000000001 74.1250216426939 0 2 1.57 0 5 4 2 15 0 0 -1.4142 1.9999616399999998 22.734 0 0 0 0 0 0 0 0 0 0 0 0 0.7024420947447418 14 20 2 8.849873734152917 1.7699747468305833 4.724873734152916 0 4.724873734152916 3 52.04 1 0.5 0 0 0 0 2.381101577952299 0 0 0 0 0 0 0 0 0.25 0 0 0 0 0 0 0 0 0 0 0 0 0 3 0 0 0 0 0 0 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5 4 4 1 176.02 0 24 4.121320343559642 2.414213562373095 1.3535533905932737 0.7071067811865475 0.35355339059327373 0 0 0 3.276020881938894 1.8164965809277263 0.9309036597828996 0.4082482904638631 0.11785113019775793 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2 1 0 0 149.6947034062501 126.85710881250007 91.54535281250006 53.875447312500036 21.089908140625013 5.719960602552961 4.33236386636089 3.3323638663608905 2.3323638663608905 1.3599803012764806 0.06112194229212387 -0.020045001355279736 0.0013809366007458777 -0.0292673938881065 0.01737048749657842 2 2 9.612070000000001 14.14793 +0401_00008 11.9935980164575 14.00950897769699 -0.36339908439106294 0.07306421892059435 4.835589675100741 7.7395060240610345 0.4 -0.748 111.14525588948014 0 2 1.6799999999999997 5 6 8 1 17 0 0 -1.8250000000000002 3.330625000000001 33.538700000000006 0 1 1 1 1 0 0 1 0 0 0 0 0.4538185094936909 34 67 5 15.590105466466637 1.9487631833083296 8.354002920711498 0 8.354002920711498 4 50.41 0.6666666666666666 0.4 0 0 0 0 2.6207413942088964 2.8284271247461903 0 0 0 0 0 0 0 0 0.447213595499958 0 0.4999999999999999 0 0 0 0 0 0 0 0 0 0 2 0 0 2 0 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 6.125 3.111111111111111 1.8 0.4 233.03 0.625 64 5.81999095630891 3.931851652578137 2.9391575887554255 2.171668296450265 1.7072863961405216 0.696923425058676 0.348461712529338 0.14433756729740646 4.593477965441931 2.6055497297410843 1.6155211979653412 0.9685282768352061 0.5769077953207494 0.20118175480452777 0.0774182735830915 0.02151657414559676 0.4330127018922194 0.6546479303772353 0.348461712529338 0.17673789520634603 0.19466513605593794 0.07995796065372915 0.20412414523193154 0 0 0 0.10206207261596577 0 0 0 0 0 0.14433756729740646 0.10206207261596577 0.07216878364870323 0 0 0.037267799624996496 0.026352313834736494 0.018633899812498248 0 0 1 1 0 1 1 0 0 330.25046460644546 344.76215354492206 389.0016681289064 205.42616590625008 137.98918064843758 9.079940903829442 8.830909665902226 10.024708033998262 5.498545799541335 4.692344167637371 0.15165198137508767 -0.09468235259695267 0.0283356661901472 -0.015881680117830636 -0.0015729383387788932 2 3 11.158863000000002 18.101137 +0401_00009 11.99355071714448 15.99491766470146 -0.3941639017056554 0.07332952455364937 4.264230406920296 8.11270367417771 0.5 -1.42 141.17127822148913 0 3 1.6800000000000002 5 7 10 1 21 0 0 -2.3357 5.45549449 39.501200000000004 0 1 1 1 1 0 0 1 0 0 0 0 0.500672576563707 44 128 8 19.419068796292947 1.9419068796292946 10.81247484232808 2.4020691914518526 8.410405650876225 4.321928094887363 70.64 1 0.5 0 0 0 0 2.144261316715227 4.687307279772606 0 0.4999999999999999 0 0 0 0 0 0 0.447213595499958 0 0.4999999999999999 0 0 0 0 0 0 0 0 0 0 2 0 0 2 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 8.1 4 2.6508875739644973 0.5 351.04 0.5 95 7.397341225498536 4.82569850269549 3.8996047205425297 2.907370556845781 1.981767491872877 1.0088619993562966 0.5690355937288492 0.3190355937288492 5.6180418301315145 3.163359119555119 2.22362404982336 1.271463742761808 0.7433361512832543 0.3224128214562713 0.13866279611918142 0.057040621188581525 0.8618680660540504 1.0764062751078378 0.9714045207910317 0.3213636092398481 0.34216429247372177 0.236389032869115 0.49279927982674443 0 0 0 0.2687287392826324 0 0 0 0 0 0.14433756729740646 0.10206207261596577 0.05892556509887897 0 0 0.037267799624996496 0.026352313834736494 0.015214515486254614 0 0 1 1 0 1 2 0 0 440.5467775163576 471.11871748999033 555.4729937246096 354.1508623579103 287.2918104560548 11.854409939370388 11.16300164303479 13.522981944311272 9.384099373740517 8.190618077950381 0.2440163431658944 -0.11325571365152577 -0.013045979795125947 0.009408405421209836 -0.02314985210269473 3 4 13.345277 21.996723 +0401_00010 11.993550775296416 14.009509943753866 -0.3633991654637295 0.07555370324337077 4.9145647961720496 8.368256436796512 0.5 -0.44400000000000006 125.17187329391972 0 2 1.79 5 6 9 1 20 0 0 -1.6190999999999995 2.6214848099999983 38.43540000000001 0 1 1 1 1 0 0 1 0 0 0 0 0.332706351491449 40 90 8 17.470893626933083 1.9412104029925648 8.579535003275867 0 8.579535003275867 4.169925001442312 41.62 0.6666666666666666 0.4 0 1.3731780959380786 0.4999999999999999 0 2.6207413942088964 2.8284271247461903 0 0 0 0 0 0 0 0 0.19999999999999996 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20,44,54,57,71,89,123,125,134,138,153,235,341,347,357,361,369,392,396,432,461,480,481,487,508,543,550,555,581,599,612,626,627,689,692,699,719,725,727,763,769,785,791,810,812,843,850,854,871,877,881,897,898,899,918,936,948,954,963,968,974 +0401_00157 35,83,134,173,220,245,248,317,374,385,405,421,422,481,506,508,557,622,662,668,686,738,887,948,958,968 +0401_00158 70,89,134,139,146,153,245,252,269,311,326,330,338,374,379,388,405,443,452,459,460,461,465,467,480,481,492,508,523,524,525,539,560,564,596,609,615,626,657,690,716,727,765,791,805,816,833,887,919,928,952,968,974,1009,1012 +0401_00159 63,67,94,134,143,199,317,319,360,363,405,422,458,479,515,517,524,550,576,600,614,662,666,675,686,693,787,948,968,982,984,1017 +0401_00160 65,70,89,134,139,153,163,199,207,245,311,326,327,330,369,374,405,452,460,461,465,481,508,523,524,560,596,615,626,638,657,680,716,719,765,791,833,887,919,928,936,952,968,974,976 +0401_00161 20,57,94,144,153,154,223,259,280,341,355,421,480,481,508,553,596,603,626,670,692,697,704,727,780,783,880,915,916,948,954 +0401_00162 20,140,153,218,288,307,347,430,508,544,600,700,718,727,762,833,840,886,919,932,948,989 +0401_00163 20,77,94,107,153,167,180,207,225,231,424,436,458,481,504,508,512,516,602,613,626,637,673,727,739,762,778,797,897,913,948,960 +0401_00164 15,36,73,89,134,177,237,245,252,481,508,544,570,687,772,773,847 +0401_00165 20,94,153,259,261,341,480,481,488,508,530,563,626,659,698,704,727,752,756,778,833,914,915,976,1020 +0401_00166 24,29,46,57,65,70,89,134,139,153,163,167,227,245,311,326,330,347,374,405,452,460,461,465,467,481,508,523,524,560,588,596,599,615,622,623,626,657,692,705,708,716,719,765,791,833,887,892,919,928,936,952,954,968,974,997 +0401_00167 20,66,69,94,107,115,118,134,141,153,207,242,271,345,348,441,480,481,493,508,626,635,727,803,909,915 +0401_00168 15,42,89,122,134,139,153,199,228,245,311,326,330,405,452,460,461,465,481,508,523,524,560,596,615,626,632,657,716,765,776,782,791,833,836,850,887,920,928,930,936,952,964,968,974,1019 +0401_00169 32,102,134,153,220,221,234,264,278,326,328,349,357,387,393,405,420,499,503,508,580,605,614,626,640,708,719,734,850,906,918,948,968 +0401_00170 4,57,77,127,134,153,201,207,226,259,286,291,305,308,347,350,353,390,481,515,549,550,619,626,640,647,666,705,778,787,814,849,858,948,968,991 +0401_00171 122,127,134,153,154,207,211,224,226,227,297,305,350,353,369,381,390,426,476,515,516,550,626,640,647,787,802,814,836,940,948,968,998 +0401_00172 15,20,26,88,89,94,171,213,279,318,490,508,570,599,600,626,675,719,727,819,822,836,855,936 +0401_00173 10,15,20,31,39,89,94,134,201,245,264,275,385,453,474,506,508,540,553,590,617,626,662,674,677,678,727,755,981 +0401_00174 20,77,118,153,270,272,360,364,424,436,480,481,508,516,630,632,633,643,727,762,778,913,948,960 +0401_00175 20,94,128,153,163,278,480,508,516,528,626,727,767,804,811,850,927,970 +0401_00176 15,20,32,89,94,123,139,233,237,276,404,427,451,473,474,508,590,614,626,662,677,727,770,772 +0401_00177 20,77,93,94,153,262,424,436,480,481,497,508,530,626,727,752,778,803,913,976 +0401_00178 20,94,134,160,177,195,252,304,366,387,395,405,445,469,479,508,510,551,611,626,662,727,787,850,968,973 +0401_00179 77,121,134,153,207,270,286,350,364,390,481,522,550,620,626,640,647,676,733,782,787,849,947,968,991 +0401_00180 20,31,86,94,134,137,223,245,351,456,489,506,508,513,626,662,672,727,731,766,866,928,930,968,971,981,997 +0401_00181 20,68,94,134,170,181,201,226,299,353,456,481,496,508,515,550,626,640,659,667,674,716,727,861,887,896,928,968 +0401_00182 98,122,134,153,159,207,211,227,270,297,350,390,516,522,550,620,626,640,647,676,733,782,787,802,940,947,948,968,998 +0401_00183 20,94,128,153,270,272,480,508,516,626,641,724,727,762,871,927,948,960 +0401_00184 25,134,146,172,192,236,280,508,532,550,609,620,626,640,676,733,947,968,971,972 +0401_00185 134,169,189,245,251,390,403,452,479,506,508,662,663,675,766,837,968,981,997 +0401_00186 2,15,134,201,226,233,245,350,424,506,508,553,559,569,628,662,723,766,981,1022 +0401_00187 24,54,57,64,67,73,89,120,125,129,132,134,139,153,163,165,168,170,244,245,256,269,300,302,309,311,319,326,327,330,337,339,346,347,364,369,374,405,412,422,435,461,466,475,481,486,492,506,508,524,532,555,562,565,582,600,615,626,631,638,660,662,669,680,686,692,719,720,763,783,785,787,791,792,797,860,868,876,887,889,900,905,915,919,936,954,968,974,988 +0401_00188 20,81,94,116,134,169,170,272,385,393,405,456,487,508,550,585,619,626,725,727,897,898,922,968,1000 +0401_00189 20,47,74,94,96,134,392,405,437,456,487,508,550,580,585,605,626,670,681,727,839,855,968 +0401_00190 20,94,107,118,141,153,188,207,214,231,250,363,396,447,481,508,626,635,727,881,915,948,949,992,1015 +0401_00191 20,47,51,67,71,94,134,169,213,226,265,353,454,456,481,508,515,519,550,626,635,640,727,887,897,954,968,998 +0401_00192 20,94,107,118,141,153,188,207,214,231,250,363,396,447,481,508,626,635,727,881,915,948,949,992,1015 +0401_00193 20,94,107,134,153,167,207,341,480,508,511,516,522,602,626,673,727,739,742,762,797,902,948,960 +0401_00194 54,57,67,77,89,132,134,137,139,153,163,168,244,245,256,266,302,317,319,347,369,374,405,412,422,436,461,479,486,508,524,544,555,582,588,614,626,631,638,662,680,692,693,699,704,719,720,743,763,783,785,787,791,796,797,831,836,866,919,936,954,963,968,974 +0401_00195 20,81,116,123,134,170,272,341,385,393,405,432,481,487,508,550,585,725,727,850,880,897,898,922,968 +0401_00196 20,52,72,91,93,94,107,118,134,141,153,182,197,207,226,262,270,281,353,369,381,476,481,508,515,550,601,626,635,640,727,753,808,968,989 +0401_00197 14,20,94,134,153,207,254,390,479,480,508,511,626,675,727,779 +0401_00198 2,3,17,20,94,95,134,169,227,295,298,449,456,458,481,508,515,560,626,640,676,716,727,887,897,968 +0401_00199 75,96,134,265,283,315,353,372,481,487,519,550,626,640,675,699,887,968 +0401_00200 20,21,94,153,337,480,508,530,626,727,752 +0401_00201 20,21,94,107,118,120,141,153,207,231,250,291,313,347,402,430,475,480,481,485,508,530,544,545,626,635,640,727,752,797,850,950,1019,1022 +0401_00202 134,154,245,308,317,405,422,479,508,509,512,517,582,662,743,755,787,834,866,948,968,984,1013 +0401_00203 15,54,57,89,122,134,139,153,155,161,167,169,236,245,266,277,347,434,446,452,461,506,508,524,555,569,582,584,588,612,626,657,662,692,693,743,763,766,784,791,805,806,836,850,920,930,936,952,954,964,968,974,1019 +0401_00204 20,68,94,134,211,255,313,321,353,405,430,456,487,508,549,550,580,585,605,626,628,630,725,727,928,968,981,1007 +0401_00205 20,94,112,144,153,266,298,305,373,434,480,508,626,727,767,778,915,993 +0401_00206 54,57,89,96,103,132,134,135,139,153,163,164,184,223,245,256,266,302,307,319,337,347,368,369,374,405,412,422,461,506,508,524,555,582,585,588,592,626,631,638,662,680,692,693,696,698,719,727,743,763,783,785,791,796,867,919,936,943,954,968,974,981,990,1007 +0401_00207 15,44,102,134,151,152,153,182,195,220,234,264,326,328,387,393,405,420,475,580,596,605,626,640,708,719,746,920,948,968 +0401_00208 20,94,134,245,298,335,454,456,479,504,506,508,554,582,611,626,662,720,727,783,837,896,937,946,949,968,981 +0401_00209 10,20,68,94,134,211,265,293,322,328,431,433,456,481,487,508,550,626,640,699,727,781,849,858,872,887,928,968 +0401_00210 2,20,22,36,89,94,107,153,162,185,201,207,263,311,326,327,330,336,343,347,350,461,467,474,492,507,508,516,626,647,687,692,719,727,762,782,789,791,802,894,902,909,936,948,960,974 +0401_00211 15,19,54,56,57,65,89,122,134,139,153,161,172,266,318,319,347,349,361,405,422,436,445,446,452,461,481,486,508,524,525,555,558,566,580,584,588,625,626,629,678,690,692,693,728,743,755,760,763,783,784,791,836,850,887,920,930,936,954,960,964,968,974,975,1019 +0401_00212 15,20,89,94,106,134,163,201,245,264,474,508,527,554,584,590,626,662,677,727,772,1022 +0401_00213 15,20,89,94,106,134,163,201,245,264,474,508,527,554,584,590,626,662,677,727,772,1022 +0401_00214 15,20,89,94,106,134,163,201,245,264,474,508,527,554,584,590,626,662,677,727,772,1022 +0401_00215 20,94,177,265,469,508,511,551,626,727,850 +0401_00216 20,68,83,94,107,109,114,118,132,134,141,153,207,211,231,240,279,283,304,353,481,487,508,511,534,545,550,563,587,626,635,640,726,727,781,825,859,887,898,968,1022 +0401_00217 20,34,89,134,139,153,163,199,207,219,311,319,321,326,327,330,341,342,369,374,384,405,422,432,461,481,508,524,567,578,626,638,652,665,680,711,719,727,783,791,842,887,919,936,968,974 +0401_00218 14,20,79,94,107,118,128,141,145,153,163,207,231,250,254,257,270,284,285,366,403,480,481,508,516,530,586,626,627,635,673,690,692,727,739,757,869,871,917,927,948,984,994,1015 +0401_00219 1,15,30,32,43,56,65,74,89,134,184,233,260,325,353,360,369,400,409,419,428,515,518,542,617,626,640,642,662,738,777,908,948,968,1021,1022 +0401_00220 15,134,201,245,439,486,506,508,524,526,650,662,680,686,727,806,849,948 +0401_00221 20,94,107,153,167,207,231,247,261,349,383,480,508,512,516,530,536,602,613,626,673,727,739,752,762,797,948,960 +0401_00222 20,52,72,94,107,118,134,141,153,182,207,270,281,424,481,508,550,558,620,626,635,640,676,697,727,733,819,947,968,970,989 +0401_00223 49,77,134,153,178,181,270,281,356,481,550,620,626,640,676,733,749,786,817,913,947,968,970 +0401_00224 32,89,130,134,139,153,163,167,169,199,207,236,245,277,311,326,327,330,369,374,391,434,452,461,506,508,524,569,626,638,657,662,680,719,766,791,806,810,919,936,952,968,974 +0401_00225 19,56,65,89,134,139,146,153,172,192,252,269,311,313,319,326,330,338,374,379,388,405,422,436,443,459,461,464,467,481,486,492,508,524,525,539,558,564,566,580,609,625,626,629,678,690,727,728,755,783,791,805,807,816,887,919,959,960,968,974,975,1009 +0401_00226 15,73,81,89,115,116,126,134,149,245,272,332,351,380,385,391,393,405,419,454,482,487,508,524,550,585,683,686,706,725,743,772,898,905,948,968,1022 +0401_00227 6,14,19,20,44,56,65,69,89,94,107,118,124,134,139,141,153,158,163,172,192,207,231,250,263,306,319,321,363,369,374,405,417,422,436,447,461,464,481,486,508,524,525,540,558,566,580,625,626,629,635,638,678,680,690,719,727,728,755,783,788,789,791,887,915,919,936,949,959,960,968,974,975,1017 +0401_00228 20,94,128,153,215,270,294,366,439,480,501,508,516,548,626,693,727,871,927,944,948,994 +0401_00229 15,20,26,88,89,117,134,147,153,163,175,190,195,201,207,237,245,253,264,340,341,347,369,371,376,387,389,395,397,405,415,456,479,481,488,508,515,516,518,524,554,584,590,647,662,672,673,715,727,739,749,772,777,787,864,866,884,934,938,942,968,981,989,1022 +0401_00230 20,81,94,116,128,134,153,170,197,206,256,270,272,359,374,382,385,393,405,425,445,480,487,508,516,550,585,626,680,725,727,871,897,898,922,927,968 +0401_00231 38,48,64,88,103,134,245,274,289,394,405,424,449,481,506,508,511,580,582,585,605,609,615,617,640,662,726,821,860,866,887,889,937,943,968 +0401_00232 49,117,134,144,153,178,270,281,335,533,550,620,626,632,640,655,670,676,721,733,786,844,847,947,948,968,970 +0401_00233 20,124,138,153,171,207,272,282,294,347,362,387,423,434,497,508,511,526,536,575,627,640,700,727,776,827,833,888,916,919,948,994,1022 +0401_00234 20,52,94,107,141,153,207,236,254,406,454,465,481,508,544,626,727,802,868,948,994 +0401_00235 20,52,94,107,141,153,207,236,254,406,454,465,481,508,544,626,727,802,868,948,994 +0401_00236 49,134,153,178,226,270,281,360,440,443,516,550,620,626,640,676,697,733,786,802,812,894,947,948,968,970,998 +0401_00237 15,54,57,89,122,134,139,153,161,173,185,220,245,266,340,347,370,379,446,452,461,506,508,524,533,538,555,569,575,580,582,584,588,626,649,662,671,675,692,693,743,763,784,791,806,836,841,850,918,920,930,936,948,954,964,968,974,1019 +0401_00238 20,94,107,115,207,347,508,516,626,658,727,739,762,790,797,802,948,960,982 +0401_00239 29,50,77,134,142,153,293,354,356,372,383,465,479,481,515,522,541,550,615,626,640,654,662,676,762,778,786,797,812,813,833,849,893,896,913,940,947,968,974 +0401_00240 85,134,268,317,366,385,393,405,408,422,479,486,511,580,581,662,691,741,772,787,796,797,905,968,994 +0401_00241 20,81,116,134,170,272,374,382,385,387,393,405,487,508,516,550,570,585,654,680,690,725,727,764,897,898,922,948,968,998 +0401_00242 19,44,56,65,89,124,134,139,153,163,172,192,199,207,311,319,326,327,330,369,374,405,422,436,461,464,481,486,524,525,558,566,580,625,626,629,638,678,680,690,719,728,755,783,791,887,919,936,959,960,968,974,975 +0401_00243 25,96,134,146,188,211,236,265,315,481,487,492,505,508,545,550,551,609,626,699,734,873,887,968 +0401_00244 4,49,64,67,103,129,132,134,136,153,163,165,168,175,207,231,245,309,317,319,326,337,348,405,422,438,481,482,506,508,524,554,556,570,575,576,582,615,626,631,662,736,830,860,868,887,889,940,950,968 +0401_00245 20,39,49,94,107,118,141,153,207,297,481,508,527,626,635,727,802,852,948,949 +0401_00246 67,77,89,132,134,137,139,153,163,168,199,207,244,245,311,317,319,326,327,330,369,374,405,422,436,461,479,486,508,524,544,582,614,626,631,638,662,680,699,704,719,720,783,787,791,797,831,836,866,919,936,963,968,974 +0401_00247 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67,134,245,250,266,311,317,377,404,405,422,479,508,515,517,524,585,603,614,662,681,686,738,754,787,852,923,935,948,968,984,999,1010 +0401_00331 20,34,94,128,153,167,212,264,270,315,353,449,480,508,516,594,626,637,692,727,762,778,850,871,927,930,948 +0401_00332 8,44,96,131,134,245,256,272,357,359,423,471,487,508,550,567,582,654,662,707,714,774,816,901,964,965,968,993 +0401_00333 1,15,17,40,73,85,89,92,129,134,164,182,222,226,337,339,353,369,381,415,423,444,446,461,476,503,511,515,534,540,550,552,606,626,640,676,750,759,783,831,836,837,936,947,968,998,999,1019,1022 +0401_00334 20,37,62,94,96,134,145,153,270,295,334,421,480,487,508,522,550,588,626,702,727,901,968 +0401_00335 21,36,134,226,278,349,353,369,381,430,437,476,508,515,550,571,626,640,688,712,825,850,968,1015 +0401_00336 20,94,134,153,207,339,369,480,508,511,522,626,727,773,802,898,948 +0401_00337 134,223,283,353,405,474,487,500,503,514,550,561,566,577,580,585,589,605,626,640,701,725,738,781,847,867,935,968 +0401_00338 96,134,283,353,381,487,550,591,626,640,675,968 +0401_00339 20,94,107,134,153,167,207,251,270,281,310,311,407,508,516,550,558,602,620,626,640,673,676,727,733,739,762,781,797,819,842,947,948,960,968,970,989 +0401_00340 29,84,134,189,201,372,390,427,452,479,515,522,539,550,566,626,640,662,676,678,705,797,849,927,947,968 +0401_00341 20,29,50,94,134,153,248,334,354,372,383,479,480,508,515,522,541,550,621,626,640,654,662,676,684,692,727,762,778,797,812,833,849,887,893,896,947,953,968,974 +0401_00342 15,35,44,134,153,189,190,237,245,315,347,390,405,443,452,479,508,516,529,582,662,805,870,925,968,1012,1019,1022 +0401_00343 20,94,107,153,207,231,261,480,508,530,541,594,626,677,682,727,752,755,802,948,956,967 +0401_00344 20,94,128,153,194,207,252,253,254,257,270,299,480,508,516,541,626,692,727,802,871,917,921,927,943,948,994 +0401_00345 20,94,107,153,167,188,207,231,363,415,508,512,516,523,526,602,613,626,673,727,739,762,797,881,915,948,960,992,995,1015 +0401_00346 8,20,89,90,94,96,134,170,186,220,272,285,347,363,383,389,425,435,461,473,479,487,503,508,531,550,562,607,626,635,654,662,666,677,678,713,714,719,724,727,762,786,790,797,802,839,872,892,896,914,936,968,974,984,995,1006 +0401_00347 20,29,50,104,134,153,155,257,270,272,354,360,372,383,425,479,508,515,516,522,541,550,595,615,626,633,640,654,662,676,727,762,778,786,797,812,813,833,843,849,893,896,940,947,948,960,968,974 +0401_00348 7,15,41,78,131,134,225,238,245,262,266,311,404,412,506,508,524,549,558,585,603,657,662,686,696,789,803,806,940,948,969,1011 +0401_00349 10,11,14,20,26,38,64,88,93,94,107,113,134,136,141,152,153,159,199,203,207,231,245,247,261,274,289,297,306,310,321,349,357,374,383,393,405,410,426,461,475,480,481,506,508,511,512,516,518,530,550,580,582,593,602,606,613,615,625,626,635,662,673,676,727,739,752,789,821,860,866,879,887,889,893,897,943,960,968,1017 +0401_00350 20,35,94,107,110,118,141,153,207,231,250,254,363,447,481,484,508,552,626,635,727,855,915,949 +0401_00351 20,35,94,107,110,118,141,153,207,231,250,254,363,447,481,484,508,552,626,635,727,855,915,949 +0401_00352 20,94,126,153,257,373,419,433,469,480,486,504,508,523,557,626,727,762,850,904,948,1022 +0401_00353 1,20,31,57,68,96,134,158,181,211,283,314,322,353,374,487,508,516,550,576,626,640,675,724,727,749,782,968 +0401_00354 15,96,134,144,145,153,176,214,280,347,392,405,421,430,480,487,521,523,547,550,580,585,605,611,655,670,678,718,741,778,784,802,813,844,847,892,924,948,968,977,983,1001,1006 +0401_00355 20,49,94,128,153,179,207,270,349,366,439,480,501,508,511,516,523,598,626,727,802,871,885,900,927,948 +0401_00356 15,20,21,26,27,73,89,94,120,134,141,147,148,213,226,304,313,347,353,369,371,381,430,476,490,508,515,538,543,547,550,551,570,598,599,600,626,640,675,712,717,719,727,735,737,762,768,777,819,822,825,836,850,855,856,888,910,924,936,940,968 +0401_00357 20,94,129,134,169,456,508,550,620,626,635,640,676,727,733,897,947,966,968,1002 +0401_00358 4,134,141,151,194,207,217,229,259,260,273,326,347,390,421,436,481,505,515,549,550,556,606,626,657,705,709,778,802,812,853,869,948,968,985 +0401_00359 15,20,36,48,94,134,170,225,245,272,283,317,353,387,420,442,456,484,487,506,508,513,550,591,626,634,640,654,662,672,727,731,781,806,828,866,893,899,901,968,972 +0401_00360 20,21,94,134,141,148,177,188,226,268,304,353,369,371,381,430,469,476,508,510,515,550,551,598,626,640,712,727,735,825,850,968 +0401_00361 17,25,134,146,172,192,220,236,280,343,380,508,522,532,542,550,609,626,686,948,968,971 +0401_00362 20,94,96,128,134,138,145,153,206,256,270,297,298,359,374,421,445,480,487,508,510,516,550,626,727,818,871,897,898,927,968 +0401_00363 20,37,81,112,116,134,151,170,272,300,347,385,393,405,473,477,487,508,549,550,585,725,727,840,897,898,922,948,968,1004 +0401_00364 15,20,26,62,77,89,94,96,107,134,145,151,153,175,178,190,205,207,225,231,237,270,275,284,296,371,381,396,397,401,415,421,423,424,436,456,458,461,481,484,487,504,508,516,524,550,588,589,602,612,626,637,647,673,677,727,772,777,778,786,827,851,864,913,935,968,969,978 +0401_00365 20,47,63,94,96,134,177,183,200,219,370,405,456,476,487,494,508,550,577,606,613,625,626,702,727,753,824,831,841,876,935,962,968,1012 +0401_00366 20,94,134,153,231,270,281,295,334,452,480,508,522,550,620,626,640,676,702,727,733,947,968,970 +0401_00367 20,94,96,128,134,138,145,153,206,256,270,297,298,359,374,421,445,480,487,508,510,516,550,626,727,818,871,897,898,927,968 +0401_00368 15,20,62,89,96,118,128,132,134,145,146,153,167,189,207,266,286,326,347,419,421,445,487,508,512,524,536,550,572,576,601,622,626,647,686,727,762,772,824,860,863,904,919,942,948,964,968,1000,1003 +0401_00369 20,31,68,94,96,112,134,211,222,252,278,285,349,456,465,487,503,508,550,563,626,727,850,881,910,928,968 +0401_00370 20,21,94,118,130,153,249,257,358,466,480,508,530,548,626,677,727,752,762,774,900,948 +0401_00371 20,94,119,134,272,423,452,456,461,467,508,626,727,731,735,799,950,968 +0401_00372 15,20,94,96,134,144,225,245,272,371,420,456,487,503,506,508,513,533,542,550,553,591,626,654,662,672,714,727,731,741,786,797,803,866,899,968,983 +0401_00373 20,62,89,94,96,107,113,134,145,153,207,231,244,270,285,341,349,366,380,421,425,440,449,481,487,508,512,516,520,522,530,550,588,602,626,656,673,702,727,739,807,887,901,940,968 +0401_00374 1,15,17,40,73,85,89,92,129,134,164,182,222,226,337,339,353,369,381,415,423,444,446,461,476,503,511,515,534,540,550,552,606,626,640,676,750,759,783,831,836,837,936,947,968,998,999,1019,1022 +0401_00375 20,21,94,134,141,148,177,188,226,268,304,353,369,371,381,430,469,476,508,510,515,550,551,598,626,640,712,727,735,825,850,968 +0401_00376 20,47,54,96,114,134,145,153,167,207,239,243,245,263,270,299,314,326,385,405,419,421,432,441,487,508,512,536,545,550,576,585,601,616,626,647,653,670,675,707,727,852,889,894,895,914,935,948,968,994,1000 +0401_00377 44,48,74,105,134,220,317,366,367,405,406,408,422,479,515,532,596,599,662,686,744,787,795,797,948,968,1018 +0401_00378 3,15,89,134,153,191,244,245,338,347,452,457,461,508,534,634,679,772,948,994,1022 +0401_00379 20,62,96,134,145,153,249,270,341,421,429,440,446,481,487,508,522,550,588,702,727,874,901,968 +0401_00380 4,20,94,134,163,169,201,226,347,353,454,456,486,508,515,549,550,626,635,640,666,705,727,778,800,856,858,897,948,968,998,999 +0401_00381 20,29,94,100,107,134,154,207,224,226,251,350,353,369,381,390,476,487,508,515,523,550,626,627,640,647,727,866,923,968 +0401_00382 18,20,94,128,137,153,159,270,366,391,439,480,497,501,508,516,530,556,584,626,727,734,752,778,803,871,918,927,976,1007 +0401_00383 36,72,134,278,349,508,550,620,626,640,662,676,712,733,825,850,897,947,964,968 +0401_00384 2,20,94,144,153,202,207,298,305,373,480,502,508,601,626,672,727,767,802,811,948,997 +0401_00385 15,26,105,134,153,176,201,217,245,273,499,506,508,537,559,567,593,662,752,948,966,973,988,994 +0401_00386 20,31,68,94,96,134,211,237,366,456,487,508,550,626,727,847,928,968 +0401_00387 15,20,79,89,94,121,134,153,172,245,264,301,374,381,422,479,480,493,497,508,528,530,547,553,562,626,647,660,662,709,727,743,752,773,778,789,803,887,913,952,972,976,981,1003,1008,1023 +0401_00388 1,67,134,177,205,245,262,266,311,316,319,377,404,405,422,461,508,524,576,585,603,686,738,803,808,916,944,948,968,969,982,995 +0401_00389 4,20,47,94,133,134,169,236,284,328,347,456,458,508,515,549,626,640,705,727,778,800,822,856,897,948,968 +0401_00390 36,75,134,317,370,403,405,422,479,486,511,523,559,580,609,662,691,748,750,787,828,852,905,915,927,948,960,968,989,1006,1015 +0401_00391 134,205,220,226,353,369,381,406,476,515,542,550,626,640,654,686,802,811,948,968 +0401_00392 20,26,37,48,77,84,89,94,96,101,128,134,141,145,153,167,180,207,233,245,276,295,297,303,327,338,406,421,422,444,481,485,487,492,499,508,516,524,550,575,581,589,601,611,626,647,648,677,727,767,773,794,817,843,853,876,917,948,968,1007 +0401_00393 4,20,71,94,134,153,175,201,203,226,270,278,281,334,347,353,394,408,432,480,508,515,522,549,550,626,640,666,705,706,727,778,858,948,968 +0401_00394 20,94,153,185,391,480,497,508,530,556,626,727,752,778,803,976 +0401_00395 20,30,91,94,134,153,185,198,207,231,261,339,436,480,508,511,530,626,680,727,752,773,802,948 +0401_00396 15,26,37,89,227,230,324,407,421,463,481,594,608,819,964,1012 +0401_00397 105,119,131,134,153,166,184,207,211,220,221,240,245,253,262,310,326,367,390,394,399,400,403,405,411,423,467,489,495,506,508,515,524,525,532,538,576,582,585,596,607,615,616,626,647,658,662,668,697,704,710,746,841,874,892,919,928,934,948,968,1006,1018,1024 +0401_00398 20,29,94,134,169,298,454,456,487,508,515,550,586,596,619,626,640,676,727,781,792,897,898,968,1011 +0401_00399 20,96,107,134,153,248,272,341,372,383,389,429,440,479,481,487,495,503,508,516,522,550,603,654,662,684,714,727,762,778,786,797,812,893,896,968 +0401_00400 20,62,94,96,128,134,145,153,163,270,366,421,439,480,487,501,508,516,522,550,551,588,626,666,702,727,782,807,871,887,901,927,968 +0401_00401 20,60,62,93,94,96,134,141,145,153,207,210,230,251,265,270,300,347,352,417,421,427,459,479,480,481,487,508,511,516,517,549,550,558,588,626,635,667,673,727,739,840,863,916,917,948,952,968,989,999 +0401_00402 13,20,94,144,153,266,305,318,373,434,508,568,626,727,948,994 +0401_00403 1,20,31,68,96,134,181,211,283,341,353,432,481,487,508,550,626,640,675,727,787,846,968 +0401_00404 20,22,31,68,94,96,121,128,134,153,182,211,220,256,270,359,367,374,431,480,487,500,508,516,550,626,644,727,748,847,871,906,913,927,948,968 +0401_00405 62,96,134,145,153,167,187,270,278,311,421,487,508,516,550,588,606,668,743,804,811,850,908,968,970,981 +0401_00406 20,31,68,94,96,134,211,265,315,387,442,456,481,487,508,550,626,699,727,887,928,941,968,992 +0401_00407 4,15,29,54,69,98,134,144,197,245,301,303,326,335,337,347,353,397,442,461,495,500,508,514,515,527,549,550,618,626,636,640,654,676,705,709,748,753,756,759,778,782,797,798,811,827,835,917,927,936,947,948,968,970 +0401_00408 52,67,95,119,134,153,245,326,419,452,461,464,508,547,626,638,640,642,652,717,776,803,863,869,899,948,968,993,994 +0401_00409 20,94,96,134,153,248,272,353,372,383,389,479,487,492,503,508,516,517,522,550,591,603,626,632,654,662,684,714,719,727,762,778,780,786,797,812,893,896,968 +0401_00410 6,20,94,107,134,207,251,270,300,350,390,508,523,550,620,626,640,647,676,727,733,758,866,947,968,981 +0401_00411 4,6,20,94,101,134,186,195,198,211,347,408,456,487,508,549,550,626,689,705,727,778,781,892,948,968 +0401_00412 20,64,96,134,135,141,153,182,196,207,272,310,347,372,383,389,407,408,479,481,487,491,503,505,508,544,550,603,635,654,662,663,714,727,762,763,778,786,797,812,863,893,896,907,948,951,968,989,994 +0401_00413 96,134,159,251,272,298,319,383,389,479,487,503,536,550,626,640,647,654,662,714,762,786,797,896,897,968 +0401_00414 14,20,94,107,118,128,141,145,153,157,186,207,226,231,250,257,270,284,285,366,387,403,427,480,481,508,516,530,566,626,627,635,673,690,692,727,739,757,871,917,927,984,997,1006 +0401_00415 20,72,94,134,141,177,188,261,304,469,508,510,550,551,620,626,640,676,712,720,727,733,741,763,825,850,947,968 +0401_00416 20,39,49,94,107,153,196,207,390,439,447,508,527,531,626,727,749,802,948 +0401_00417 20,39,49,94,107,153,196,207,390,439,447,508,527,531,626,727,749,802,948 +0401_00418 14,20,27,60,134,153,188,231,317,370,405,415,422,443,463,479,486,510,511,516,542,580,640,662,663,691,698,705,750,757,762,764,787,820,828,850,905,935,948,960,968,971,989,1001,1006 +0401_00419 1,10,15,25,55,96,134,201,242,245,272,277,309,440,487,495,498,503,506,508,539,550,662,742,786,797,968,986 +0401_00420 8,20,89,94,134,153,245,260,264,350,374,386,391,460,473,480,484,488,497,508,530,547,553,556,613,626,662,704,727,728,752,778,803,860,948,976,981,1008 +0401_00421 4,20,94,95,134,141,148,177,188,201,226,268,304,347,353,362,469,508,510,515,549,550,551,626,640,666,705,712,727,735,778,825,850,858,931,948,968,990,999 +0401_00422 20,39,47,49,94,107,153,167,207,508,516,527,602,623,626,655,673,727,739,762,797,802,842,948,960,987 +0401_00423 20,24,94,107,134,207,263,270,350,378,508,517,550,588,611,620,626,640,647,676,727,733,755,802,947,948,968 +0401_00424 20,35,64,94,96,107,134,153,155,196,205,207,272,372,383,389,390,407,479,487,503,508,531,550,582,603,626,654,662,714,727,762,778,786,797,812,893,896,968,985,989 +0401_00425 20,94,96,134,272,383,389,392,421,456,479,487,495,503,508,550,611,626,654,662,673,714,727,757,762,783,786,797,838,896,946,950,968 +0401_00426 105,134,153,182,220,283,328,353,367,487,546,550,565,626,640,781,909,934,948,968 +0401_00427 20,64,94,96,107,134,153,167,207,272,310,333,347,372,375,383,389,407,479,487,503,508,516,550,602,603,626,654,662,673,714,727,739,762,778,786,797,812,893,896,948,960,968,989,1018 +0401_00428 20,64,94,96,107,134,153,167,207,272,310,333,347,372,375,383,389,407,479,487,503,508,516,550,602,603,626,654,662,673,714,727,739,762,778,786,797,812,893,896,948,960,968,989,1018 +0401_00429 20,28,33,83,94,96,107,115,134,153,207,244,248,272,366,372,383,389,479,487,503,508,516,522,550,554,603,626,654,662,684,714,727,739,762,778,786,790,797,802,812,886,893,896,948,968,978,982 +0401_00430 20,62,94,96,107,134,145,153,167,207,210,230,251,270,310,407,421,487,508,516,550,558,588,602,626,673,727,739,762,781,797,842,948,960,968,989 +0401_00431 20,35,62,94,96,107,134,145,153,196,207,208,230,270,390,421,487,508,531,550,558,588,626,678,727,900,968,976,989 +0401_00432 20,35,62,94,96,107,134,145,153,196,207,208,230,270,390,421,487,508,531,550,558,588,626,678,727,900,968,976,989 +0401_00433 18,20,62,94,128,137,153,159,270,283,332,366,439,480,497,501,508,516,530,584,626,727,734,778,826,871,927,948,994,1020 +0401_00434 20,104,107,134,153,155,199,257,260,270,272,330,333,347,360,372,383,421,425,479,505,508,515,516,522,541,549,550,591,595,633,654,662,704,727,762,778,786,797,812,813,833,843,896,940,948,960,968 +0401_00435 20,94,107,134,153,199,248,260,330,333,334,347,372,383,421,479,480,505,508,515,522,541,549,550,591,626,654,662,684,692,694,727,762,778,797,812,833,887,896,948,953,968 +0401_00436 20,29,37,68,134,206,298,330,353,458,508,515,550,618,626,640,676,707,713,727,762,806,947,948,955,968 +0401_00437 20,29,94,134,141,148,177,188,204,268,304,405,469,487,508,510,515,550,551,586,626,640,676,727,781,792,825,829,833,850,887,968,995 +0401_00438 17,62,134,260,266,347,425,505,515,549,590,626,640,676,699,778,813,948,950,968 +0401_00439 12,20,94,96,134,153,248,272,334,372,383,389,479,480,487,503,508,516,522,550,603,626,654,662,684,692,714,727,762,778,786,797,812,893,896,953,968 +0401_00440 1,20,94,96,128,134,141,145,153,215,270,276,304,398,416,421,469,480,487,491,508,515,516,550,551,555,626,727,741,825,829,850,871,911,927,968,988,1010 +0401_00441 134,138,180,242,417,453,505,508,550,620,626,637,640,657,676,733,771,792,947,950,968,989 +0401_00442 17,26,72,122,134,160,212,226,304,405,515,550,620,626,640,676,698,712,733,741,763,787,825,850,907,946,947,968 +0401_00443 20,94,153,186,353,387,390,508,591,626,719,727,750,839 +0401_00444 15,54,95,96,134,150,192,205,223,245,274,392,400,452,461,487,498,508,534,544,550,566,568,670,748,758,791,964,968,975,1001 +0401_00445 12,20,94,96,134,153,248,272,334,372,383,389,479,480,487,503,508,516,522,550,603,626,654,662,684,692,714,727,762,778,786,797,812,893,896,953,968 +0401_00446 20,77,94,107,153,196,207,254,390,508,531,626,662,727,948,994 +0401_00447 20,94,144,305,370,373,508,551,626,727,948,977 +0401_00448 97,98,110,134,206,218,223,245,289,343,486,506,508,524,582,583,657,658,662,727,946,960,981,984 +0401_00449 96,134,153,272,326,342,372,383,389,408,479,487,503,522,550,603,626,654,662,666,675,714,762,778,786,797,812,813,853,893,896,940,968 +0401_00450 20,21,30,87,91,93,94,107,134,139,141,147,148,153,207,226,262,270,281,304,347,353,369,371,381,430,435,476,497,508,515,550,551,598,601,626,634,640,712,717,727,735,737,808,825,842,845,850,855,908,968,976,989 +0401_00451 4,15,35,44,73,89,126,128,129,134,153,154,170,173,192,197,200,206,210,215,220,226,245,260,264,277,282,303,311,316,320,326,327,330,334,346,347,353,362,369,400,405,423,435,444,461,467,477,486,504,508,515,534,540,549,550,562,575,608,618,624,626,628,636,640,651,656,657,661,683,701,705,709,719,727,734,754,760,770,778,787,791,793,796,804,863,883,904,936,939,948,962,968,974,1023 +0401_00452 15,51,53,63,67,80,96,117,134,153,155,181,206,207,227,229,235,265,292,346,347,390,392,408,487,516,550,577,580,616,626,649,657,705,725,739,764,779,781,790,800,802,813,897,928,935,947,948,968,1019 +0401_00453 20,153,171,185,257,343,347,361,505,508,544,640,663,727,800,948,967,994 +0401_00454 15,16,17,26,93,134,245,263,326,328,335,353,379,438,461,500,508,515,529,592,602,626,640,648,661,676,683,722,748,750,752,759,794,797,798,807,827,835,918,922,935,947,968,970,1006,1007 +0401_00455 20,23,62,134,151,153,211,219,229,245,328,347,353,389,396,430,442,473,508,515,544,592,626,640,648,727,752,879,897,948,968,994,1011 +0401_00456 14,34,48,63,116,129,134,153,186,220,260,267,286,299,330,339,347,350,356,367,393,405,421,437,451,458,464,505,506,508,515,542,549,550,560,580,585,596,615,650,662,664,669,681,710,724,744,778,787,797,805,812,819,848,889,924,928,929,939,947,948,968 +0401_00457 61,96,134,144,145,153,160,167,207,233,302,315,347,363,373,418,421,430,487,523,550,601,645,647,655,670,685,688,844,847,925,948,968 +0401_00458 4,20,134,151,163,201,226,300,347,353,481,484,486,508,515,549,550,626,635,640,666,705,727,778,800,840,858,873,881,897,948,968,1004,1023 +0401_00459 20,134,151,153,176,201,219,347,394,481,505,508,544,550,617,635,663,665,699,716,727,736,862,878,887,897,945,948,968,994 +0401_00460 15,26,51,57,89,91,115,150,172,227,306,481,499,535,572,594,608,618,670,787,819,925,948,1012 +0401_00461 84,89,96,106,134,159,175,215,234,245,260,273,311,373,487,503,506,508,550,638,662,786,796,797,804,836,908,948,968 +0401_00462 5,15,20,40,82,89,92,108,122,134,140,151,153,154,171,201,207,240,252,254,263,268,347,365,433,474,481,492,505,508,516,540,544,587,597,663,686,687,688,727,740,741,762,767,776,802,878,891,896,914,948,960,968,994 +0401_00463 49,67,73,89,153,170,194,207,256,259,262,311,326,327,330,346,347,369,390,435,461,491,538,562,576,580,626,660,697,704,719,787,791,797,802,874,891,936,950,974,979,982 +0401_00464 15,21,53,62,107,134,146,147,153,158,161,172,175,180,182,220,236,245,249,254,310,347,349,357,358,374,381,398,405,412,430,454,479,505,506,508,515,524,532,549,550,582,584,592,593,595,610,615,641,653,654,662,686,693,700,705,706,709,727,729,750,779,786,800,817,854,863,869,873,948,955,958,962,966,968,969,977,979,994,1000,1002,1018,1019 +0401_00465 1,15,64,69,92,95,96,134,136,144,150,153,160,206,215,255,261,272,309,382,439,461,487,498,542,550,554,555,569,600,654,655,670,714,726,742,763,813,842,844,847,850,851,902,948,968,984,997,1003,1012 +0401_00466 20,68,94,134,170,181,226,260,300,311,347,353,421,440,456,490,496,505,508,515,549,550,626,640,727,742,778,806,812,928,948,968 +0401_00467 22,36,73,89,153,311,326,327,330,366,369,461,495,562,626,637,647,671,719,786,791,936,959,974 +0401_00468 22,36,73,89,153,311,326,327,330,366,369,461,495,562,626,637,647,671,719,786,791,936,959,974 +0401_00469 22,36,73,89,153,311,326,327,330,366,369,461,495,562,626,637,647,671,719,786,791,936,959,974 +0401_00470 5,15,26,52,89,139,153,198,212,263,280,326,414,452,461,468,478,626,677,710,711,719,823,828,836,855,883,936,954 +0401_00471 22,36,73,89,153,311,326,327,330,366,369,461,495,562,626,637,647,671,719,786,791,936,959,974 +0401_00472 20,26,37,67,73,80,89,96,97,129,134,144,153,196,199,245,254,260,300,301,339,343,347,348,375,381,410,439,456,460,487,504,505,508,516,524,525,543,549,550,551,574,612,641,655,658,666,670,677,727,733,762,773,778,787,812,844,846,847,886,941,948,955,968,972,980,982,985,1006 +0401_00473 38,67,71,91,134,178,202,205,220,223,245,289,298,306,352,367,368,371,405,455,494,506,508,515,551,553,582,613,648,655,662,663,727,948,950,968,981,1018 +0401_00474 1,20,39,43,50,89,111,112,122,153,247,278,347,435,457,461,467,477,508,544,555,595,657,669,727,750,753,762,775,787,791,825,886,906,913,923,948,974,982,989 +0401_00475 20,28,63,66,92,94,96,134,136,145,207,415,421,487,498,508,522,536,550,575,626,671,676,727,841,909,968 +0401_00476 20,94,153,391,480,497,508,530,556,626,662,727,752,778,803,918,976 +0401_00477 2,4,74,112,123,134,144,151,153,182,207,214,228,255,268,270,281,288,306,307,320,327,335,347,377,378,420,430,482,515,522,549,550,568,572,647,670,700,705,706,707,709,711,738,778,786,802,835,844,863,871,884,909,916,941,948,968,990,999 +0401_00478 20,62,124,138,140,153,171,207,272,283,306,338,347,358,370,387,423,434,497,508,511,526,530,536,556,575,627,640,700,727,748,755,778,781,826,827,833,888,916,918,919,948,994 +0401_00479 20,94,96,99,134,153,158,272,372,383,389,457,479,480,487,503,508,522,530,550,603,626,654,662,714,727,752,762,777,778,786,797,812,813,881,893,896,940,968 +0401_00480 20,39,94,96,134,177,272,304,324,383,389,402,427,439,469,479,487,503,508,510,550,551,626,654,662,713,714,727,762,786,797,798,803,824,850,871,896,909,938,968 +0401_00481 20,53,61,62,73,89,92,96,105,114,123,130,134,138,144,145,151,153,168,206,220,236,242,243,254,255,270,300,301,347,349,380,391,417,421,430,432,433,453,455,487,506,508,515,526,544,549,550,562,566,583,587,588,590,637,638,657,662,670,674,709,718,726,727,746,749,750,781,840,844,858,863,874,879,931,948,968,989 +0401_00482 15,20,89,90,137,153,252,339,341,440,463,481,497,508,530,547,569,659,662,664,727,737,772,773,778,820,940,951,998,1008 +0401_00483 20,139,153,343,347,455,475,505,508,530,544,640,663,727,948,991,994,1019 +0401_00484 9,15,20,52,62,89,94,115,147,153,160,188,190,207,223,231,237,258,347,408,420,473,475,476,478,505,508,516,518,524,539,544,551,596,612,619,626,647,663,664,673,677,727,752,764,771,772,776,802,827,850,854,863,902,948,964,971,981,994,1007,1009,1014 +0401_00485 1,12,15,20,26,29,55,60,68,89,129,134,158,222,251,275,276,285,299,315,325,336,350,390,395,467,492,493,499,515,550,566,567,625,626,640,641,676,716,730,733,769,772,799,830,836,873,879,883,908,936,947,948,958,964,968,1008,1011,1022 +0401_00486 23,51,80,96,101,134,139,145,147,153,167,181,182,187,207,220,221,231,318,336,347,360,367,379,408,421,487,500,516,523,550,580,601,647,649,705,748,782,802,812,948,957,968,979,998 +0401_00487 96,112,134,189,205,223,390,427,452,479,487,503,550,566,662,678,705,719,786,797,968 +0401_00488 9,11,15,34,67,88,89,91,96,111,113,134,144,145,153,175,195,210,214,218,236,237,328,372,373,410,411,421,454,473,487,524,550,619,626,678,767,772,784,785,788,843,908,954,968,994,999,1005 +0401_00489 1,15,67,96,103,134,144,153,219,254,262,309,310,354,482,487,498,507,513,524,550,612,655,658,670,734,748,778,797,844,847,923,928,948,962,968,969,1006,1022 +0401_00490 15,26,35,47,71,89,134,143,144,153,170,171,189,196,206,233,239,244,245,256,260,265,282,286,320,341,347,350,352,353,425,435,461,467,488,499,508,523,524,526,534,538,545,549,580,594,603,618,621,626,651,656,658,670,689,696,704,707,711,713,717,719,744,763,771,780,799,812,819,853,855,859,863,869,883,885,894,895,903,906,916,936,937,938,947,948,949,961,964,970,973,974,981,987,990,994,1015 +0401_00491 20,128,153,184,207,270,320,323,347,367,404,408,436,505,508,544,599,663,681,706,727,748,757,802,863,921,948,994 +0401_00492 20,62,94,153,283,391,480,497,508,530,556,626,662,727,752,755,778,781,803,826,918,948,976,994 +0401_00493 20,96,134,153,248,251,272,291,300,347,372,383,389,437,479,487,503,508,516,522,549,550,603,640,654,662,684,714,727,755,762,778,786,797,812,893,896,906,948,968 +0401_00494 14,20,62,69,94,107,110,118,128,141,145,153,159,207,231,242,250,257,270,274,283,284,285,327,342,354,363,366,380,403,440,474,480,481,508,516,530,556,626,627,635,673,680,690,692,727,739,755,757,778,826,871,878,915,917,923,927,948,984,994 +0401_00495 1,15,35,64,96,134,144,153,160,200,206,215,218,251,272,309,487,498,507,542,550,554,654,655,662,670,714,742,763,835,842,844,847,850,902,948,968,1003,1022 +0401_00496 5,15,20,21,25,26,89,117,120,134,148,153,161,165,177,214,222,245,255,285,288,302,308,315,326,351,357,358,399,406,408,490,492,499,500,508,513,566,572,574,579,585,603,614,626,635,647,656,727,735,742,763,772,855,863,898,926,936,948,968,973,981,988,1014,1022 +0401_00497 20,94,96,134,141,145,177,188,304,421,469,487,491,508,510,550,551,626,720,727,741,825,829,850,911,968,1010 +0401_00498 14,20,94,96,134,136,153,272,372,383,389,479,480,487,503,508,522,530,550,603,605,626,654,662,666,714,727,752,762,778,786,797,812,813,893,896,914,940,968,976 +0401_00499 20,58,94,207,297,419,508,626,719,727,748,802,948,950 +0401_00500 20,94,153,391,480,497,508,530,556,626,662,727,752,778,803,918,976 +0401_00501 15,20,21,26,45,58,60,80,89,92,95,99,146,153,159,207,216,222,231,236,237,243,244,270,285,288,314,332,343,360,366,371,382,388,401,453,470,479,480,492,494,497,499,508,516,530,586,605,609,618,621,626,633,655,670,688,690,691,726,727,746,758,762,772,795,802,806,808,818,836,933,936,948,961,964,970,983 +0401_00502 5,15,19,20,21,25,26,89,107,117,134,148,153,165,214,222,245,255,267,269,285,288,308,311,315,326,343,351,357,361,399,401,408,450,490,492,499,503,508,513,517,558,566,580,603,614,626,647,656,727,742,744,772,819,836,840,855,898,900,926,936,948,968,996,1014,1022 +0401_00503 4,41,60,75,81,96,112,134,181,222,252,278,304,347,408,434,487,508,514,549,550,627,648,669,705,778,850,881,919,948,968,980,983 +0401_00504 20,88,94,153,326,391,411,480,497,508,530,556,626,662,666,727,752,778,803,918,942,976 +0401_00505 20,84,93,96,134,145,151,153,167,188,207,212,213,247,275,319,347,363,387,394,395,405,421,487,505,508,524,544,548,550,601,606,647,663,704,727,741,747,771,785,786,802,808,878,925,948,968,994 +0401_00506 7,17,20,62,74,95,133,134,146,153,172,198,220,226,227,236,270,343,360,430,461,498,508,516,522,532,539,542,550,551,553,643,686,727,751,772,778,826,869,879,948,968,994 +0401_00507 15,40,67,75,89,96,97,125,134,153,174,175,189,191,196,197,220,237,242,254,263,308,316,329,349,392,425,439,443,462,468,473,482,487,515,524,548,550,560,577,594,612,658,666,686,694,719,726,739,772,773,835,836,846,868,872,915,929,948,954,956,960,964,968,985,1006,1008,1015 +0401_00508 20,62,124,138,140,153,171,207,272,283,306,338,347,358,370,387,423,434,497,508,511,526,530,536,556,575,627,640,662,700,727,748,755,778,781,826,827,833,888,916,918,919,948,994 +0401_00509 20,39,96,134,153,248,272,343,347,372,383,387,389,437,449,479,487,503,505,508,516,522,544,550,566,603,640,654,662,663,684,714,727,762,778,786,797,812,893,896,906,948,968,994 +0401_00510 20,62,94,107,153,196,207,225,231,269,283,329,390,411,454,508,531,556,626,707,727,755,778,826,948,994,1022 +0401_00511 18,20,62,94,128,137,153,159,270,283,366,439,480,497,501,508,516,530,556,584,626,727,734,755,778,781,826,871,918,927,948,994,1007 +0401_00512 20,94,96,107,132,134,145,153,167,207,248,254,419,421,455,487,508,512,550,601,626,628,647,727,887,948,968,994,1000 +0401_00513 20,62,134,138,151,153,219,229,245,265,347,394,430,473,508,544,550,592,620,626,635,640,665,676,727,733,879,897,947,948,966,968,994 +0401_00514 4,9,20,53,70,84,89,95,96,105,113,134,138,151,168,176,220,234,254,300,304,347,391,417,433,453,487,506,508,549,550,657,662,718,726,727,746,750,775,819,840,908,931,940,948,968,989,1015 +0401_00515 7,15,19,20,21,25,26,89,107,117,134,148,153,214,222,245,255,267,269,285,293,308,315,326,338,342,343,351,357,399,401,406,427,492,494,499,506,508,510,513,517,558,566,603,617,618,626,633,698,727,742,772,819,821,836,840,841,847,866,898,936,948,968,995,996,1021,1022 +0401_00516 5,7,14,15,20,21,25,26,45,49,88,89,117,134,148,153,165,214,222,236,245,255,285,288,300,308,315,326,351,357,363,399,408,490,492,499,508,513,547,566,603,614,626,647,656,671,727,742,772,782,816,825,855,898,926,930,948,949,968,1014,1022,1024 +0401_00517 5,15,19,20,21,25,26,89,107,117,134,141,148,153,165,182,214,222,245,255,267,269,285,288,308,311,315,326,343,347,351,357,372,399,401,408,421,450,492,499,503,508,513,517,544,558,566,580,602,603,626,647,656,727,742,744,746,762,767,772,819,836,840,855,886,898,900,928,936,948,968,989,996,1014,1022 +0401_00518 20,68,94,134,137,182,211,220,322,328,367,456,487,508,535,550,565,626,640,698,702,727,781,849,928,934,948,968 +0401_00519 15,29,33,83,114,126,134,204,245,256,260,272,290,335,347,364,461,481,505,508,515,532,548,549,550,626,640,654,666,676,694,717,756,759,778,782,801,812,827,917,925,927,936,947,948,950,958,968,980,1006 +0401_00520 17,20,21,44,51,96,130,134,155,164,220,347,360,367,370,447,476,487,508,515,520,550,569,576,616,671,689,705,725,727,739,744,762,828,886,946,948,968,993 +0401_00521 20,22,94,96,107,134,145,153,167,207,263,298,365,369,378,390,421,434,487,508,515,516,517,550,555,626,647,649,727,777,781,802,848,897,898,903,948,962,968,1006,1011 +0401_00522 15,20,26,44,58,60,77,89,94,136,153,161,173,175,207,222,229,231,243,244,261,276,285,318,330,332,343,382,401,453,480,492,499,508,530,605,609,618,626,655,670,677,686,690,726,727,746,752,758,762,769,772,795,802,806,818,836,883,922,933,936,941,948,957,964,971,983,1009 +0401_00523 20,51,96,105,134,144,145,153,198,208,228,241,260,294,296,298,347,380,387,411,418,421,430,432,483,487,523,533,535,550,577,582,635,655,670,697,699,781,800,812,832,844,847,897,898,948,968,972,993,994 +0401_00524 20,62,124,138,140,153,171,207,272,283,306,338,347,358,370,387,423,434,497,508,511,526,530,536,556,575,627,640,662,700,727,748,755,778,781,826,827,833,888,916,918,919,948,994 +0401_00525 20,45,62,85,94,96,134,145,153,178,199,270,312,354,421,480,487,497,508,530,550,588,626,727,752,778,786,803,851,968,976,977 +0401_00526 62,105,111,141,142,153,207,225,231,283,326,360,390,399,420,481,496,556,576,626,662,704,755,778,781,794,826,870,917,948,994 +0401_00527 20,88,94,153,326,391,411,480,497,508,530,556,626,662,666,727,752,778,803,918,942,976 +0401_00528 20,62,69,72,78,91,94,96,103,107,114,134,144,153,160,168,207,218,241,242,243,270,272,281,322,326,330,335,336,405,413,434,461,467,470,487,508,524,530,540,543,548,550,603,626,630,652,654,659,662,670,672,714,727,728,746,759,778,794,802,826,830,885,936,948,963,968,994,1016 +0401_00529 3,10,14,15,23,26,36,89,97,134,140,148,157,177,211,214,222,237,239,245,246,265,283,288,301,308,318,320,321,357,363,395,399,412,429,452,461,492,499,508,513,532,534,558,567,614,648,772,787,875,878,898,909,946,948,949,963,968,969,1014,1015,1022 +0401_00530 4,20,21,33,80,94,134,153,165,185,191,204,220,223,227,247,294,332,360,405,421,438,455,457,461,480,487,488,493,506,508,513,518,519,529,530,591,593,594,615,626,638,660,662,681,685,689,727,752,756,786,802,835,846,849,855,880,901,915,936,948,968,976,978,991,993,994 +0401_00531 20,62,94,107,153,207,231,252,344,445,476,507,508,626,677,727,832,948,994 +0401_00532 20,62,94,153,283,391,480,497,508,530,556,626,727,752,755,778,781,803,826,918,948,976,994 +0401_00533 15,20,26,44,58,60,77,89,94,128,136,153,159,161,173,175,207,222,229,231,243,244,270,276,278,285,318,332,343,366,371,382,401,439,453,480,492,499,501,508,516,530,584,605,609,618,621,626,655,670,686,690,726,727,746,758,762,769,772,795,802,806,818,836,871,883,922,927,933,936,941,948,957,964,971,983,1009 diff --git a/processed_data/0401/0401_fingerprints_ecfp6_isomeric_success.tsv b/processed_data/0401/0401_fingerprints_ecfp6_isomeric_success.tsv new file mode 100644 index 000000000..28cbd49cb --- /dev/null +++ b/processed_data/0401/0401_fingerprints_ecfp6_isomeric_success.tsv @@ -0,0 +1,534 @@ +id bits.on +0401_00001 21,22,77,153,346,360,361,436,477,480,481,516,527,700,778,800,869,913 +0401_00002 21,22,77,153,346,360,436,481,516,527,700,778,800,869,913 +0401_00003 21,22,77,118,153,346,360,361,424,436,480,481,516,527,700,778,800,869,880,913 +0401_00004 20,21,22,77,153,169,172,250,270,272,346,360,361,371,436,477,480,481,508,516,527,632,633,643,700,727,762,778,800,869,913,948,960 +0401_00005 77,153,424,436,481,646,778,913 +0401_00006 77,153,241,424,436,481,556,778,864,913 +0401_00007 77,153,436,481,708,778,913 +0401_00008 77,88,115,117,134,153,195,356,387,395,405,479,481,545,662,669,786,787,913,968 +0401_00009 88,117,134,141,153,195,207,326,365,387,395,405,423,479,481,557,576,625,626,662,787,819,866,867,960,968,989 +0401_00010 20,35,77,134,153,247,273,319,356,387,395,405,481,524,576,686,786,862,913,925,947,948,968,986 +0401_00011 20,75,77,153,259,261,341,424,436,481,527,659,671,698,704,715,756,778,833,913,915 +0401_00012 20,77,94,107,118,141,146,153,207,210,231,250,301,390,481,491,508,626,635,637,726,727,779,849,859,1020 +0401_00013 20,77,94,107,141,153,166,207,217,221,231,301,334,390,481,508,626,727,776,779,789,849,861,969,1020 +0401_00014 20,77,94,107,141,153,207,217,225,231,409,424,436,458,481,508,545,626,727,771,776,778,789,913,929 +0401_00015 20,77,94,107,141,153,207,217,231,235,436,481,508,545,626,688,727,771,776,778,789,877,913 +0401_00016 20,77,94,107,141,153,207,231,301,343,436,481,508,509,605,626,643,702,727,778,836,877,913 +0401_00017 19,20,138,141,153,202,207,225,231,269,387,438,481,508,547,606,688,700,713,718,727,771,776,778,813,833,919,932,948 +0401_00018 20,21,77,94,104,107,141,153,207,481,508,626,727,776,789,849 +0401_00019 19,20,65,88,94,107,117,127,134,141,153,195,207,387,395,405,479,481,508,562,626,662,727,776,787,789,866,968,989,1022 +0401_00020 5,20,21,22,56,77,88,94,107,117,134,153,195,207,281,338,366,387,395,405,468,479,481,508,516,530,611,626,655,662,668,727,739,757,787,806,829,866,913,950,968,989 +0401_00021 19,20,94,107,134,141,153,207,213,247,319,326,387,395,405,481,486,508,524,576,626,686,705,727,741,776,789,925,947,948,968,986,989 +0401_00022 72,85,89,153,166,187,311,326,351,442,461,481,553,626,647,687,719,743,746,757,830,839,893,917,936,967,974 +0401_00023 72,85,89,153,166,179,187,229,232,311,326,442,461,481,553,626,647,651,687,719,743,746,830,839,936,967,974 +0401_00024 72,85,89,107,153,166,187,222,311,326,351,442,461,481,626,637,647,687,715,719,743,746,757,830,893,936,974 +0401_00025 20,93,94,107,141,153,202,207,217,231,259,261,341,463,481,508,545,626,642,659,698,704,727,756,771,776,778,789,833,915 +0401_00026 21,22,59,152,153,259,326,360,516,626,666,932 +0401_00027 20,94,107,141,153,165,207,217,231,481,508,515,545,626,727,771,776,778,789,982 +0401_00028 20,94,128,141,153,186,207,257,270,371,387,478,480,481,508,516,533,626,692,727,776,812,871,872,917,927,941,1006 +0401_00029 20,33,63,77,94,95,128,153,270,366,439,480,481,501,508,516,626,649,727,871,927,1019 +0401_00030 20,75,94,107,141,153,207,217,225,231,259,261,341,409,481,508,545,626,659,698,704,715,727,756,771,776,778,789,812,833,915,940 +0401_00031 6,29,77,102,134,146,152,153,171,182,195,220,234,264,326,328,330,387,393,405,420,481,580,596,605,626,640,708,719,746,948,968 +0401_00032 20,52,69,94,107,126,141,153,206,207,217,231,242,310,363,379,409,481,508,540,626,682,727,776,789,915,923,930,969 +0401_00033 57,72,76,89,109,153,166,173,177,187,266,347,351,442,461,481,508,553,555,588,626,634,647,687,692,719,743,763,830,839,917,936,954,963,967,974,982 +0401_00034 20,94,107,141,153,207,326,455,481,508,576,626,727,776,789,963 +0401_00035 153,326,626,666,700,718,833,916,919,932,948 +0401_00036 20,138,153,207,266,387,390,434,508,511,526,575,615,626,627,682,700,707,725,727,779,833,919,932,948 +0401_00037 138,238,833,902,919,948 +0401_00038 20,94,107,116,141,153,207,340,341,353,440,481,508,511,626,727,776,779,789 +0401_00039 20,34,45,94,107,141,146,153,168,197,207,217,231,236,255,481,508,522,626,675,727,743,776,789,875,889,948,1009 +0401_00040 57,77,153,163,266,347,430,442,481,508,588,626,636,692,763,913,954,981 +0401_00041 20,94,107,141,153,207,209,242,293,379,383,481,508,552,626,727,776,789,846,915,999 +0401_00042 45,77,92,139,146,153,236,413,481,508,609,626,913 +0401_00043 15,20,94,107,141,153,176,207,302,323,326,346,390,481,508,533,538,562,576,616,626,701,727,734,815,926 +0401_00044 20,77,94,153,281,480,481,508,530,613,626,727,752,913 +0401_00045 57,77,153,207,240,389,481,508,626,692,757,913,936,954 +0401_00046 20,94,128,153,480,508,516,626,727,802,897,909,927,948,998 +0401_00047 20,94,107,141,207,481,508,551,626,727,802,948,964 +0401_00048 20,94,107,141,207,383,481,508,626,634,727,802,948 +0401_00049 20,44,123,134,158,235,341,369,432,481,487,508,550,577,590,657,708,727,790,810,843,881,897,898,899,917,948,968 +0401_00050 35,43,70,72,86,89,134,139,146,153,166,177,215,217,236,297,347,351,442,461,481,508,555,573,608,609,626,662,687,719,777,872,917,936,963,974,994 +0401_00051 20,77,94,153,436,480,481,508,530,626,637,727,752,778,791,913,976 +0401_00052 20,193,259,341,423,481,661,756,948 +0401_00053 20,138,153,207,266,387,390,434,508,511,526,575,615,626,627,682,700,707,725,727,779,833,919,932,948 +0401_00054 20,94,105,107,113,141,153,207,210,217,231,246,341,440,481,508,530,583,626,727,776,789,940 +0401_00055 4,20,94,107,116,134,141,153,207,480,481,508,511,626,727,743,776,789 +0401_00056 20,94,107,134,141,153,207,343,480,481,508,511,512,626,702,727,953,1001 +0401_00057 20,94,153,156,259,261,268,313,341,480,481,508,626,651,659,727,756,862 +0401_00058 20,94,107,141,207,228,365,390,481,500,508,626,715,727,802,948,952 +0401_00059 20,94,107,141,153,207,217,231,326,348,481,508,566,626,666,727,776,789,890 +0401_00060 20,74,94,107,141,146,207,228,338,365,390,481,508,626,727,802,948 +0401_00061 20,21,77,94,118,130,153,343,353,446,480,481,508,530,626,649,727,752,982 +0401_00062 15,20,22,32,89,94,329,438,474,508,590,613,626,662,677,727,776,818,936,944,964 +0401_00063 15,20,32,69,89,94,199,411,437,438,508,587,626,662,676,677,727,776,818,936,964 +0401_00064 15,20,32,69,89,94,199,411,437,438,508,587,626,662,676,677,727,776,818,936,964 +0401_00065 15,20,32,33,89,94,194,216,438,508,560,626,645,662,677,727,742,776,818,936,964 +0401_00066 14,77,145,153,262,451,481,508,591,626,842,913,972 +0401_00067 57,153,266,347,378,430,508,540,566,588,600,626,692,700,718,763,833,919,932,948,954,981,994 +0401_00068 47,134,195,203,245,270,405,422,481,506,508,552,578,587,604,662,668,686,789,887,899,914,968 +0401_00069 89,562,626,719,936,962 +0401_00070 15,63,109,134,157,201,245,439,506,508,524,526,662,675,686,727,741,849,940,948 +0401_00071 22,85,89,153,187,197,212,218,268,311,326,351,442,461,562,612,626,647,689,719,743,757,936,974 +0401_00072 15,26,31,89,139,153,180,212,263,280,326,413,414,461,549,557,578,624,626,635,671,711,719,765,783,855,877,921,936 +0401_00073 15,26,31,39,89,126,139,153,212,263,280,301,326,390,414,461,475,549,557,626,711,719,797,806,809,855,877,936 +0401_00074 4,22,89,127,138,153,160,197,311,326,382,430,461,562,596,612,615,626,647,719,850,925,936,974 +0401_00075 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25,134,146,172,192,236,280,508,532,550,609,620,626,640,676,733,947,968,971,972 +0401_00185 134,169,189,245,251,390,403,452,479,506,508,662,663,675,766,837,968,981,997 +0401_00186 2,15,134,201,226,233,245,350,424,506,508,553,559,569,628,662,723,766,981,1022 +0401_00187 24,57,64,67,73,82,89,120,125,129,132,134,139,153,163,168,170,173,177,244,245,257,269,300,309,311,319,326,327,330,337,339,346,347,351,364,369,405,422,424,435,442,461,466,475,481,486,492,506,508,522,524,532,555,562,565,582,615,626,631,660,662,669,686,692,719,743,763,773,783,787,791,792,797,860,868,876,887,889,900,905,915,919,936,954,957,968,974,987,988 +0401_00188 20,81,94,116,134,169,170,272,385,393,405,456,487,508,550,585,619,626,725,727,897,898,922,968,1000 +0401_00189 20,47,74,94,96,134,392,405,437,456,487,508,550,580,585,605,626,670,681,727,839,855,968 +0401_00190 20,94,107,141,153,188,206,207,217,231,310,363,423,481,508,581,626,727,776,789,881,915,948,992,1015 +0401_00191 20,47,51,67,71,94,134,169,213,226,265,353,454,456,481,508,515,519,550,626,635,640,727,887,897,954,968,998 +0401_00192 20,94,107,141,153,188,206,207,217,231,310,363,423,481,508,581,626,727,776,789,881,915,948,992,1015 +0401_00193 20,56,94,107,134,153,207,263,480,508,511,516,564,626,647,655,672,727,739,762,797,857,948,960,981 +0401_00194 57,67,76,77,89,109,132,134,137,139,145,153,159,168,173,177,197,209,212,245,266,304,315,317,319,347,351,387,401,405,422,436,442,461,479,486,508,524,544,555,582,588,614,626,631,662,692,699,704,719,743,763,783,787,804,836,866,874,936,954,968,974,980,997 +0401_00195 20,81,116,123,134,170,272,341,385,393,405,432,481,487,508,550,585,725,727,850,880,897,898,922,968 +0401_00196 19,20,91,93,94,107,134,141,153,207,226,262,270,281,353,369,381,476,481,482,508,515,528,550,601,604,626,640,727,776,789,808,968,977,989 +0401_00197 14,20,94,134,153,207,254,390,479,480,508,511,626,675,727,779 +0401_00198 2,3,17,20,94,95,134,169,227,295,298,449,456,458,481,508,515,560,626,640,676,716,727,887,897,968 +0401_00199 75,96,134,265,283,315,353,372,481,487,519,550,626,640,675,699,887,968 +0401_00200 20,21,94,153,337,480,508,530,626,727,752 +0401_00201 20,21,82,94,107,141,153,203,207,217,231,261,347,430,475,480,481,485,508,530,544,545,626,640,727,752,776,789,797,850,950,1019,1022 +0401_00202 134,154,245,308,317,405,422,479,508,509,512,517,582,662,743,755,787,834,866,948,968,984,1013 +0401_00203 15,57,89,109,127,128,134,139,153,167,169,173,236,245,266,277,283,314,347,413,434,440,442,452,461,506,508,524,555,569,588,620,626,657,662,687,692,743,763,764,766,806,814,816,824,932,936,952,954,964,968,974,980 +0401_00204 20,68,94,134,211,255,313,321,353,405,430,456,487,508,549,550,580,585,605,626,628,630,725,727,928,968,981,1007 +0401_00205 20,94,112,144,153,266,298,305,373,434,480,508,626,727,767,778,915,993 +0401_00206 57,76,89,96,103,109,125,132,134,139,153,159,164,173,177,197,212,223,245,266,307,319,337,347,351,368,387,388,401,405,422,442,461,506,508,524,555,582,585,588,626,631,645,662,692,696,719,727,731,743,763,783,848,867,874,936,954,968,974,980,981,990,997,1007 +0401_00207 15,44,102,134,151,152,153,182,195,220,234,264,326,328,387,393,405,420,475,580,596,605,626,640,708,719,746,920,948,968 +0401_00208 20,94,134,245,298,335,454,456,479,504,506,508,554,582,611,626,662,720,727,783,837,896,937,946,949,968,981 +0401_00209 10,20,68,94,134,211,265,293,322,328,431,433,456,481,487,508,550,626,640,699,727,781,849,858,872,887,928,968 +0401_00210 20,29,33,85,89,90,94,107,121,153,168,179,187,207,263,265,267,311,326,347,432,442,461,467,474,492,508,516,522,622,626,632,634,647,654,687,719,727,743,762,802,822,936,948,960,974 +0401_00211 15,19,56,57,65,89,109,127,128,134,139,153,172,173,266,283,314,319,347,405,413,422,436,442,461,480,481,486,508,524,525,555,558,566,580,588,625,626,629,678,687,690,692,717,728,743,755,763,781,783,794,814,816,824,887,932,936,954,960,964,968,974,975,980,1021 +0401_00212 15,20,89,94,106,134,163,201,245,264,474,508,527,554,584,590,626,662,677,727,772,1022 +0401_00213 15,20,80,89,94,134,199,201,245,264,411,429,508,554,626,662,677,727,772,842,954,1022 +0401_00214 15,20,33,35,89,94,134,201,245,248,264,422,508,554,626,645,662,677,727,737,772,1022 +0401_00215 20,94,177,265,469,508,511,551,626,727,850 +0401_00216 20,68,83,94,107,109,114,118,132,134,141,153,207,211,231,240,279,283,304,353,481,487,508,511,534,545,550,563,587,626,635,640,726,727,781,825,859,887,898,968,1022 +0401_00217 20,34,85,89,134,139,153,159,197,212,311,319,321,326,341,342,351,384,387,390,401,405,422,432,442,461,481,508,524,578,626,652,678,710,719,727,740,743,746,783,842,887,936,968,974,975,987 +0401_00218 20,56,94,105,107,128,129,131,141,153,207,217,231,254,257,270,365,366,375,399,480,481,508,516,530,583,612,626,674,692,727,739,757,776,789,812,829,871,917,927,947,948,994 +0401_00219 1,15,32,56,65,74,89,133,134,137,175,184,194,233,260,268,325,353,369,398,400,409,419,515,626,633,640,642,662,828,880,908,948,968,1006,1022 +0401_00220 15,134,201,245,439,486,506,508,524,526,650,662,680,686,727,806,849,948 +0401_00221 20,94,107,153,167,207,231,247,261,349,383,480,508,512,516,530,536,602,613,626,673,727,739,752,762,797,948,960 +0401_00222 19,20,40,94,107,134,141,153,207,270,281,481,482,508,528,550,558,620,626,640,676,727,733,747,776,789,819,947,968,970,989 +0401_00223 49,77,134,153,178,181,270,281,356,481,550,620,626,640,676,733,749,786,817,913,947,968,970 +0401_00224 85,89,134,139,153,159,167,169,197,212,227,236,245,277,285,311,326,351,361,387,390,401,434,442,452,461,506,508,524,569,626,630,657,662,710,719,743,766,806,936,952,968,974 +0401_00225 19,56,65,85,89,100,134,139,146,153,172,209,212,252,269,292,299,311,319,326,379,387,402,405,422,436,442,459,461,481,486,499,508,524,525,539,558,566,580,625,626,629,653,678,690,728,753,755,783,816,868,875,887,920,960,968,974,975,990,1009 +0401_00226 15,73,81,89,115,116,126,134,149,245,272,332,351,380,385,391,393,405,419,454,482,487,508,524,550,585,683,686,706,725,743,772,898,905,948,968,1022 +0401_00227 19,20,51,52,56,65,69,81,89,94,107,121,134,139,141,153,155,159,172,197,206,207,212,217,231,310,319,351,363,387,401,405,417,422,436,442,461,481,486,508,524,525,540,558,566,580,621,625,626,629,653,658,678,690,701,711,719,727,728,755,776,783,789,819,887,915,935,936,960,968,974,975,990,1017 +0401_00228 20,94,128,153,215,270,294,366,439,480,501,508,516,548,626,693,727,871,927,944,948,994 +0401_00229 13,15,20,22,38,56,88,89,100,117,134,150,153,170,175,190,195,201,207,211,213,237,245,264,307,331,341,347,371,384,387,391,395,397,405,411,415,429,479,481,508,516,524,554,611,615,645,646,662,727,739,749,772,787,814,835,842,866,914,942,968,984,989,1009,1022 +0401_00230 20,81,94,116,128,134,153,170,197,206,256,270,272,359,374,382,385,393,405,425,445,480,487,508,516,550,585,626,680,725,727,871,897,898,922,927,968 +0401_00231 38,48,64,88,103,134,245,274,289,394,405,424,449,481,506,508,511,580,582,585,605,609,615,617,640,662,726,821,860,866,887,889,937,943,968 +0401_00232 49,117,134,144,153,178,270,281,335,533,550,620,626,632,640,655,670,676,721,733,786,844,847,947,948,968,970 +0401_00233 20,124,138,153,171,207,272,282,294,347,362,387,423,434,497,508,511,526,536,575,627,640,700,727,776,827,833,888,916,919,948,994,1022 +0401_00234 20,84,94,107,141,145,153,207,228,242,254,294,365,481,508,598,626,727,802,948,994 +0401_00235 20,41,94,107,141,153,207,228,254,326,365,481,490,508,626,727,802,835,875,948,994 +0401_00236 49,134,153,178,226,270,281,360,440,443,516,550,620,626,640,676,697,733,786,802,812,894,947,948,968,970,998 +0401_00237 15,57,89,109,127,128,134,139,153,173,185,220,245,266,283,301,303,314,340,347,379,413,442,461,477,506,508,524,533,555,569,575,582,588,626,638,649,662,671,675,687,692,743,763,806,814,816,824,874,918,932,936,948,954,964,968,974,980 +0401_00238 20,94,107,207,247,370,508,516,626,657,686,727,739,762,797,802,948,960,973 +0401_00239 29,50,77,134,142,153,293,354,356,372,383,465,479,481,515,522,541,550,615,626,640,654,662,676,762,778,786,797,812,813,833,849,893,896,913,940,947,968,974 +0401_00240 85,134,268,317,366,385,393,405,408,422,479,486,511,580,581,662,691,741,772,787,796,797,905,968,994 +0401_00241 20,81,116,134,170,272,374,382,385,387,393,405,487,508,516,550,570,585,654,680,690,725,727,764,897,898,922,948,968,998 +0401_00242 19,56,65,85,89,134,139,153,155,159,172,197,212,311,319,326,351,387,390,401,405,422,436,442,461,481,486,524,525,558,566,580,625,626,629,653,678,690,710,719,728,743,755,783,887,935,936,960,968,974,975,990 +0401_00243 25,96,134,146,188,211,236,265,315,481,487,492,505,508,545,550,551,609,626,699,734,873,887,968 +0401_00244 4,49,64,67,103,129,132,134,136,153,163,165,168,175,207,231,245,309,317,319,326,337,348,405,422,438,481,482,506,508,524,554,556,570,575,576,582,615,626,631,662,736,830,860,868,887,889,940,950,968 +0401_00245 20,39,49,94,107,141,153,171,207,266,481,508,527,545,626,727,776,789,802,948 +0401_00246 67,77,85,89,132,134,137,139,145,153,159,168,197,209,212,245,304,311,315,317,319,326,351,387,390,401,405,422,436,442,461,479,486,508,524,544,582,614,626,631,662,699,704,710,719,743,783,787,804,836,866,936,968,974 +0401_00247 15,31,85,89,127,134,139,153,167,169,236,245,277,283,311,314,326,413,430,434,440,442,452,461,506,508,524,569,620,626,657,662,742,764,766,806,814,824,936,952,964,968,974,980 +0401_00248 20,94,107,134,153,207,390,480,493,508,511,626,676,727,784,795,976 +0401_00249 20,94,107,134,153,207,277,313,390,398,480,508,511,626,694,727,943 +0401_00250 64,67,85,89,120,129,132,134,139,145,153,159,163,168,197,209,212,245,304,309,311,319,326,337,351,387,390,401,405,422,442,461,481,486,506,508,524,582,615,626,631,662,669,710,719,722,743,783,792,860,868,887,889,936,968,974,1004 +0401_00251 20,94,126,153,257,276,370,469,480,486,498,508,601,625,626,719,727,805,850,874,904,1011 +0401_00252 20,39,49,94,107,118,141,153,207,297,481,508,527,626,635,727,802,852,948,949 +0401_00253 20,39,49,94,107,141,153,171,207,266,481,508,527,545,626,727,776,789,802,948 +0401_00254 20,62,94,107,141,153,206,207,217,231,481,508,529,545,626,727,771,776,778,789,826,948,994,1017 +0401_00255 15,47,89,134,226,245,260,294,467,506,508,604,662,675,709,723,776,779,789,836,874,948,981,1020 +0401_00256 14,119,134,220,245,298,424,449,454,479,506,508,575,582,649,662,727,837,896,937,948,968,981 +0401_00257 15,19,56,65,89,134,139,146,152,155,168,172,212,251,252,267,269,288,318,319,369,401,405,422,427,436,461,481,486,508,524,525,539,540,547,557,558,566,580,625,626,629,653,678,690,691,711,719,728,741,747,754,755,769,783,816,817,887,936,960,968,974,975,979,990,1009 +0401_00258 20,94,100,144,153,193,258,298,373,480,504,508,626,727,767,837,948,977 +0401_00259 20,94,107,153,196,207,231,329,390,480,508,509,530,531,626,707,727,752,778,787,884,892,976,1022 +0401_00260 20,94,134,169,211,328,353,396,456,458,508,515,592,626,640,648,660,727,752,897,930,968 +0401_00261 20,68,94,96,98,134,155,183,242,258,295,360,386,405,439,452,456,477,487,494,508,550,568,580,585,616,626,684,725,727,776,928,936,968,970,1012 +0401_00262 4,77,134,145,153,175,181,201,226,270,281,337,347,353,356,369,408,481,515,549,550,571,626,640,666,705,706,711,778,786,858,913,948,968 +0401_00263 20,29,50,52,64,94,107,118,134,141,153,207,322,354,372,383,479,481,506,508,515,522,541,550,626,635,640,654,662,676,727,762,778,797,812,833,849,893,896,921,947,951,968,974,989 +0401_00264 15,48,64,67,89,120,129,132,134,139,145,146,152,163,168,212,245,252,267,269,288,304,309,318,319,337,369,401,405,422,427,461,481,486,506,508,524,525,539,540,547,557,582,615,626,631,662,669,691,711,719,722,741,747,754,769,783,792,816,817,860,868,887,889,936,968,974,979,1004,1009 +0401_00265 20,94,153,270,272,360,409,480,508,516,517,530,626,632,633,643,727,730,752,762,778,948,960,976,990 +0401_00266 6,20,80,94,101,102,106,134,153,220,234,264,326,328,387,393,405,420,456,508,552,580,605,626,640,646,674,685,708,719,727,737,845,948,968 +0401_00267 10,108,134,189,245,311,346,394,416,452,479,485,508,662,744,766,968,1022 +0401_00268 62,77,96,134,145,153,171,191,270,400,421,481,487,550,588,968,1019 +0401_00269 6,20,94,108,134,146,194,245,289,420,436,443,452,456,479,498,508,523,626,662,727,731,766,799,896,968 +0401_00270 60,96,129,134,145,278,300,304,421,481,487,491,508,514,550,578,627,741,825,829,850,881,968,1010 +0401_00271 3,15,26,134,222,245,298,385,461,498,499,508,626,701,704,765,783,788,819,855,912,948,973,1012 +0401_00272 3,15,26,134,222,245,286,298,314,368,385,461,498,499,508,626,701,765,788,819,855,912,948,973,1012 +0401_00273 102,134,223,236,240,245,248,249,319,376,405,422,487,506,508,524,576,582,595,630,662,686,715,727,743,778,784,808,948,968,969,981,982 +0401_00274 73,134,153,283,328,353,487,521,546,550,592,626,640,781,968 +0401_00275 20,55,94,107,141,207,270,508,626,727,802,948 +0401_00276 77,96,134,145,153,167,207,286,364,390,421,481,487,522,550,601,626,647,755,787,849,968,987,991 +0401_00277 85,89,96,103,125,132,134,139,153,159,164,197,212,223,245,307,311,319,326,337,351,368,387,388,390,401,405,422,442,461,506,508,524,582,585,626,631,645,662,696,710,719,727,731,743,783,848,867,936,968,974,981,990,1007 +0401_00278 1,20,31,68,94,96,134,166,181,211,217,283,353,456,487,508,550,626,640,675,727,928,968 +0401_00279 20,24,48,134,153,176,201,222,270,285,297,305,360,374,444,445,481,508,516,550,553,585,605,617,635,652,670,716,727,844,852,862,873,887,897,903,948,968,987,994 +0401_00280 25,41,62,64,67,134,189,206,216,245,317,405,422,479,506,508,515,517,524,533,582,585,614,620,662,681,686,787,794,806,876,948,968,984 +0401_00281 4,15,20,68,71,89,110,115,124,134,138,146,153,154,172,175,190,236,237,268,269,270,289,347,371,374,407,430,481,500,508,515,516,520,524,532,549,550,558,609,622,691,694,700,705,709,727,757,772,778,863,874,930,938,948,964,968,976,994,1004 +0401_00282 8,9,134,180,215,220,245,409,461,473,502,508,513,563,662,714,733,746,766,789,830,922,948,965,967,968 +0401_00283 19,56,65,89,126,134,139,155,159,172,212,260,319,367,382,401,405,422,436,461,481,486,524,525,558,566,580,625,626,629,647,653,678,690,719,728,755,783,878,887,936,948,960,968,974,975,989,990,998 +0401_00284 20,31,62,68,83,94,96,107,118,134,141,153,207,211,231,265,279,315,347,387,442,481,487,508,511,550,563,626,635,699,727,748,859,887,968,1001,1022 +0401_00285 20,69,101,102,103,114,134,138,144,153,158,207,249,263,270,353,360,363,372,373,384,404,453,461,465,476,497,508,514,516,552,570,581,593,629,657,662,670,685,706,713,746,748,809,837,847,850,881,915,948,968,983,984,989,998,1012 +0401_00286 20,27,29,75,94,134,153,226,235,241,334,353,423,469,480,508,515,522,534,550,626,640,665,676,718,719,727,758,777,947,968 +0401_00287 34,35,75,134,144,151,153,170,196,207,226,227,251,279,326,350,353,373,390,403,420,515,516,544,550,605,626,640,647,677,689,714,719,771,772,867,906,948,963,968,977 +0401_00288 20,45,51,53,134,153,181,206,207,227,235,260,265,270,278,281,288,292,341,347,390,392,429,440,446,481,508,516,522,550,589,626,649,702,727,728,779,790,800,802,812,820,874,943,948,968,1019 +0401_00289 15,31,85,89,127,134,139,153,185,220,245,283,301,303,311,314,326,340,379,413,430,442,461,477,506,508,524,533,569,575,582,626,638,649,662,671,675,742,806,814,824,874,918,936,948,964,968,974,980 +0401_00290 12,20,62,94,96,128,134,145,153,159,178,270,364,366,418,421,439,480,487,501,508,516,530,550,584,588,626,727,786,851,871,888,927,968,999,1015 +0401_00291 4,35,50,63,67,85,89,94,127,132,134,137,139,145,153,159,175,197,209,212,304,311,316,319,326,351,352,387,390,401,405,422,442,461,524,576,626,631,675,686,710,719,743,772,783,801,804,814,924,936,948,968,974,982 +0401_00292 20,57,94,107,108,146,153,207,326,347,435,508,571,576,588,626,692,727,747,845,899,954,961 +0401_00293 20,62,94,128,152,153,159,270,279,366,439,480,501,508,516,530,561,584,626,727,871,915,927,948,994 +0401_00294 20,64,96,134,141,153,207,256,269,272,287,341,372,383,389,407,479,481,487,503,508,530,550,601,603,615,654,662,714,727,762,776,778,786,797,812,893,896,947,968,989 +0401_00295 20,94,134,153,158,271,326,401,420,456,461,508,529,552,555,568,584,626,629,712,727,748,833,968,1002 +0401_00296 20,94,129,134,169,176,201,438,456,481,508,550,617,626,635,716,727,862,887,897,947,968 +0401_00297 19,20,91,94,107,134,138,141,153,207,226,270,281,304,353,412,417,453,474,481,482,508,515,528,550,626,640,657,697,710,727,766,776,789,808,819,937,968,971,977,989 +0401_00298 78,134,151,223,238,243,245,266,274,311,321,404,506,508,510,516,524,585,603,657,662,686,696,754,859,867,923,933,948,981,984 +0401_00299 20,72,94,107,134,138,141,153,180,207,242,250,270,281,324,343,417,453,481,485,508,550,558,626,637,657,702,727,771,792,850,906,968,989,1008 +0401_00300 20,94,107,134,153,207,402,480,508,511,541,602,626,650,677,727,802,948 +0401_00301 1,41,67,134,189,205,216,245,246,316,319,337,382,384,405,422,430,461,506,508,524,533,576,582,585,595,662,672,686,806,808,948,968,969,982 +0401_00302 62,96,134,145,153,178,263,270,360,421,440,443,487,516,550,588,697,786,802,812,851,894,948,968,998 +0401_00303 62,96,117,134,144,145,153,178,270,335,421,487,550,588,632,655,670,721,786,844,847,851,948,968,1012 +0401_00304 20,134,136,278,317,451,464,508,516,530,550,620,626,640,659,676,681,727,733,762,777,785,947,948,960,968 +0401_00305 20,94,118,144,145,153,207,270,313,326,360,390,423,467,480,482,502,508,516,530,535,541,554,626,669,681,688,727,752,763,857,888,917,948,977 +0401_00306 20,94,144,145,153,198,207,270,313,326,353,360,390,434,480,493,503,508,516,529,530,535,541,554,626,669,681,727,752,766,857,886,917,948,977 +0401_00307 20,77,94,153,299,391,424,436,480,481,497,508,530,556,626,662,727,752,778,803,864,913,918,976 +0401_00308 20,68,94,114,134,211,240,283,304,353,425,456,481,487,508,510,534,545,550,626,640,726,727,781,887,928,937,968 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96,134,153,255,272,360,372,383,389,425,479,487,503,516,522,550,603,654,662,697,714,762,778,786,797,802,812,813,891,893,896,940,948,968,998,1000 +0401_00318 77,96,134,142,153,272,356,372,383,389,458,465,479,481,487,503,522,550,603,654,662,714,762,778,786,797,812,813,893,896,913,940,968 +0401_00319 31,67,113,119,128,134,220,245,255,326,377,452,461,464,496,508,626,640,642,717,869,899,948,968,991 +0401_00320 41,88,100,132,134,146,236,240,245,262,319,376,405,422,506,508,524,576,585,603,630,638,662,679,686,715,723,763,778,806,808,948,968,969,982 +0401_00321 20,94,107,153,188,207,231,278,363,387,391,398,407,504,508,516,536,626,727,811,850,881,915,927,936,948,992,996,1015 +0401_00322 20,94,153,480,497,508,530,626,684,727,752,778,803,976 +0401_00323 15,54,85,89,93,134,153,167,192,197,200,216,220,245,274,300,301,303,311,326,347,351,353,397,400,442,452,461,493,508,515,533,544,557,562,566,567,568,602,626,640,674,689,705,719,743,748,765,810,839,845,936,938,968,974,1001,1012,1016 +0401_00324 19,56,65,89,134,139,153,155,159,167,172,197,212,244,319,351,387,401,405,422,436,442,461,481,486,524,525,558,566,580,621,625,626,629,653,658,678,690,711,719,728,755,783,785,791,881,887,915,935,936,948,960,968,974,975,990,1015,1017 +0401_00325 134,409,550,620,626,640,676,733,947,968 +0401_00326 20,31,94,96,107,125,134,138,145,177,203,207,297,298,374,390,415,421,435,487,508,516,550,597,626,727,739,783,897,898,968,992 +0401_00327 25,70,85,89,93,96,134,153,181,197,200,216,220,300,311,326,347,351,408,420,433,442,448,461,487,493,533,550,557,562,602,605,626,689,696,705,719,742,743,765,936,945,956,968,974 +0401_00328 20,56,62,94,96,107,134,141,145,153,207,230,270,276,301,421,480,481,487,508,511,516,531,550,558,588,626,655,700,727,731,739,743,776,820,888,907,917,920,950,968,989,992 +0401_00329 20,35,94,107,134,153,196,207,208,270,281,390,508,531,550,558,613,620,626,640,676,678,727,733,819,947,968,970,976,989 +0401_00330 67,134,245,250,266,311,317,377,404,405,422,479,508,515,517,524,585,603,614,662,681,686,738,754,787,852,923,935,948,968,984,999,1010 +0401_00331 20,34,94,128,153,167,212,264,270,315,353,449,480,508,516,594,626,637,692,727,762,778,850,871,927,930,948 +0401_00332 8,44,96,131,134,245,256,272,357,359,423,471,487,508,550,567,582,654,662,707,714,774,816,901,964,965,968,993 +0401_00333 3,15,17,40,73,89,129,134,182,214,226,228,231,259,288,337,353,369,371,381,394,413,415,444,461,476,494,503,511,515,534,540,550,552,564,588,594,626,640,676,750,759,888,904,936,947,951,968,1019 +0401_00334 20,37,62,94,96,134,145,153,270,295,334,421,480,487,508,522,550,588,626,702,727,901,968 +0401_00335 21,36,134,226,278,349,353,369,381,430,437,476,508,515,550,571,626,640,688,712,825,850,968,1015 +0401_00336 20,94,134,153,207,339,369,480,508,511,522,626,727,773,802,898,948 +0401_00337 134,223,283,353,405,474,487,500,503,514,550,561,566,577,580,585,589,605,626,640,701,725,738,781,847,867,935,968 +0401_00338 96,134,283,353,381,487,550,591,626,640,675,968 +0401_00339 20,56,94,107,134,153,207,270,281,508,516,550,558,620,626,640,647,655,676,725,727,731,733,739,741,762,797,819,947,948,950,960,968,970,978,989,992 +0401_00340 29,84,134,189,201,372,390,427,452,479,515,522,539,550,566,626,640,662,676,678,705,797,849,927,947,968 +0401_00341 20,29,50,94,134,153,248,334,354,372,383,479,480,508,515,522,541,550,621,626,640,654,662,676,684,692,727,762,778,797,812,833,849,887,893,896,947,953,968,974 +0401_00342 15,35,44,134,153,189,190,237,245,315,347,390,405,443,452,479,508,516,529,582,662,805,870,925,968,1012,1019,1022 +0401_00343 20,94,107,153,207,231,261,480,508,530,541,594,626,677,682,727,752,755,802,948,956,967 +0401_00344 20,94,128,153,194,207,252,253,254,257,270,299,480,508,516,541,626,692,727,802,871,917,921,927,943,948,994 +0401_00345 20,94,107,153,167,188,207,231,363,415,508,512,516,523,526,602,613,626,673,727,739,762,797,881,915,948,960,992,995,1015 +0401_00346 7,20,37,89,90,94,96,134,149,164,186,195,204,220,247,272,285,300,347,383,389,461,479,487,493,503,508,533,550,557,562,607,626,654,662,666,677,678,714,719,727,762,777,779,786,797,799,802,865,892,896,936,964,968,974,984 +0401_00347 20,29,50,104,134,153,155,257,270,272,354,360,372,383,425,479,508,515,516,522,541,550,595,615,626,633,640,654,662,676,727,762,778,786,797,812,813,833,843,849,893,896,940,947,948,960,968,974 +0401_00348 7,15,41,78,131,134,225,238,245,262,266,311,404,412,506,508,524,549,558,585,603,657,662,686,696,789,803,806,940,948,969,1011 +0401_00349 10,11,14,20,26,38,56,64,88,93,94,97,107,134,136,141,152,153,159,202,203,207,231,245,261,274,289,297,306,310,321,357,367,374,393,405,410,426,475,480,481,506,508,511,516,518,530,550,580,582,588,593,606,613,615,625,626,635,655,662,676,727,739,752,789,810,821,860,866,879,887,889,893,896,897,943,968,1005,1017 +0401_00350 20,35,94,107,110,118,141,153,207,231,250,254,363,447,481,484,508,552,626,635,727,855,915,949 +0401_00351 20,35,94,107,110,113,141,153,206,207,217,231,254,310,363,481,508,552,626,727,766,776,789,915 +0401_00352 20,94,126,153,257,373,419,433,469,480,486,504,508,523,557,626,727,762,850,904,948,1022 +0401_00353 1,20,31,57,68,96,134,158,181,211,283,314,322,353,374,487,508,516,550,576,626,640,675,724,727,749,782,968 +0401_00354 15,96,134,144,145,153,176,214,280,347,392,405,421,430,480,487,521,523,547,550,580,585,605,611,655,670,678,718,741,778,784,802,813,844,847,892,924,948,968,977,983,1001,1006 +0401_00355 20,49,94,128,153,179,207,270,349,366,439,480,501,508,511,516,523,598,626,727,802,871,885,900,927,948 +0401_00356 15,20,21,26,39,73,89,94,97,134,141,147,148,161,174,187,193,213,226,227,298,304,347,353,369,371,381,430,476,490,508,515,550,551,570,589,598,599,626,640,675,712,717,719,727,735,737,762,768,800,819,825,850,855,898,936,968,987,1010 +0401_00357 20,94,129,134,169,456,508,550,620,626,635,640,676,727,733,897,947,966,968,1002 +0401_00358 4,134,141,151,194,207,217,229,259,260,273,326,347,390,421,436,481,505,515,549,550,556,606,626,657,705,709,778,802,812,853,869,948,968,985 +0401_00359 15,20,36,48,94,134,170,225,245,272,283,317,353,387,420,442,456,484,487,506,508,513,550,591,626,634,640,654,662,672,727,731,781,806,828,866,893,899,901,968,972 +0401_00360 20,21,94,134,141,148,177,188,226,268,304,353,369,371,381,430,469,476,508,510,515,550,551,598,626,640,712,727,735,825,850,968 +0401_00361 17,25,134,146,172,192,220,236,280,343,380,508,522,532,542,550,609,626,686,948,968,971 +0401_00362 20,94,96,128,134,138,145,153,206,256,270,297,298,359,374,421,445,480,487,508,510,516,550,626,727,818,871,897,898,927,968 +0401_00363 20,37,81,112,116,134,151,170,272,300,347,385,393,405,473,477,487,508,549,550,585,725,727,840,897,898,922,948,968,1004 +0401_00364 13,15,20,56,62,77,89,94,96,107,134,145,153,175,178,190,207,225,231,237,267,270,284,307,367,371,384,389,397,415,421,424,429,436,458,469,477,481,487,504,508,516,523,524,540,550,582,588,606,621,626,645,655,677,727,772,776,778,786,807,814,826,827,851,868,913,935,968,984 +0401_00365 20,47,63,94,96,134,177,183,200,219,370,405,456,476,487,494,508,550,577,606,613,625,626,702,727,753,824,831,841,876,935,962,968,1012 +0401_00366 20,94,134,153,231,270,281,295,334,452,480,508,522,550,620,626,640,676,702,727,733,947,968,970 +0401_00367 20,94,96,128,134,138,145,153,206,256,270,297,298,359,374,421,445,480,487,508,510,516,550,626,727,818,871,897,898,927,968 +0401_00368 15,20,89,96,118,128,132,134,145,146,153,167,207,221,228,266,286,326,347,359,419,421,445,487,508,512,524,536,550,572,576,601,626,647,686,727,762,772,824,860,863,866,904,919,942,948,964,968,1000 +0401_00369 20,31,68,94,96,112,134,211,222,252,278,285,349,456,465,487,503,508,550,563,626,727,850,881,910,928,968 +0401_00370 20,21,94,118,130,153,249,257,358,466,480,508,530,548,626,677,727,752,762,774,900,948 +0401_00371 20,94,119,134,272,423,452,456,461,467,508,626,727,731,735,799,950,968 +0401_00372 15,20,94,96,134,144,225,245,272,371,420,456,487,503,506,508,513,533,542,550,553,591,626,654,662,672,714,727,731,741,786,797,803,866,899,968,983 +0401_00373 20,56,62,94,96,107,113,134,145,153,207,231,244,270,341,348,366,421,425,440,465,481,487,508,516,522,530,550,588,626,655,702,727,739,807,829,833,887,893,896,901,930,940,968 +0401_00374 15,17,39,40,73,89,129,134,182,226,228,231,252,331,337,353,365,367,369,381,415,444,461,465,476,503,511,515,534,540,550,552,564,594,626,640,667,676,719,726,728,750,759,888,936,947,951,968,1019 +0401_00375 20,21,94,134,141,148,177,188,226,268,304,353,369,371,381,430,469,476,508,510,515,550,551,598,626,640,712,727,735,825,850,968 +0401_00376 20,47,54,96,114,134,145,153,167,207,239,243,245,263,270,299,314,326,385,405,419,421,432,441,487,508,512,536,545,550,576,585,601,616,626,647,653,670,675,707,727,852,889,894,895,914,935,948,968,994,1000 +0401_00377 44,48,74,105,134,220,317,366,367,405,406,408,422,479,515,532,596,599,662,686,744,787,795,797,948,968,1018 +0401_00378 3,15,89,134,153,191,244,245,338,347,452,457,461,508,534,634,679,772,948,994,1022 +0401_00379 20,62,96,134,145,153,249,270,341,421,429,440,446,481,487,508,522,550,588,702,727,874,901,968 +0401_00380 4,20,94,134,163,169,201,226,347,353,454,456,486,508,515,549,550,626,635,640,666,705,727,778,800,856,858,897,948,968,998,999 +0401_00381 20,29,94,100,107,134,154,207,224,226,251,350,353,369,381,390,476,487,508,515,523,550,626,627,640,647,727,866,923,968 +0401_00382 18,20,94,128,137,153,159,270,366,391,439,480,497,501,508,516,530,556,584,626,727,734,752,778,803,871,918,927,976,1007 +0401_00383 36,72,134,278,349,508,550,620,626,640,662,676,712,733,825,850,897,947,964,968 +0401_00384 2,20,59,80,86,94,144,153,207,298,305,373,379,480,508,626,727,767,802,896,948,1009 +0401_00385 15,26,105,134,153,176,201,217,245,273,499,506,508,537,559,567,593,662,752,948,966,973,988,994 +0401_00386 20,31,68,94,96,134,211,237,366,456,487,508,550,626,727,847,928,968 +0401_00387 15,18,20,79,89,94,134,153,190,245,264,356,381,429,480,497,508,510,530,547,553,562,605,623,626,651,662,671,683,719,726,727,752,773,778,789,795,803,827,835,946,972,976,981,1008 +0401_00388 1,67,134,177,205,245,262,266,311,316,319,377,404,405,422,461,508,524,576,585,603,686,738,803,808,916,944,948,968,969,982,995 +0401_00389 4,20,47,94,133,134,169,236,284,328,347,456,458,508,515,549,626,640,705,727,778,800,822,856,897,948,968 +0401_00390 36,75,134,317,370,403,405,422,479,486,511,523,559,580,609,662,691,748,750,787,828,852,905,915,927,948,960,968,989,1006,1015 +0401_00391 134,205,220,226,353,369,381,406,476,515,542,550,626,640,654,686,802,811,948,968 +0401_00392 15,20,24,26,59,84,89,94,96,108,116,117,128,134,141,145,167,192,207,245,311,351,364,371,396,421,481,487,492,499,508,516,524,544,547,550,593,601,603,614,618,624,626,636,647,677,679,727,766,773,792,833,851,864,904,917,948,968,1007 +0401_00393 4,20,71,94,134,153,175,201,203,226,270,278,281,334,347,353,394,408,432,480,508,515,522,549,550,626,640,666,705,706,727,778,858,948,968 +0401_00394 20,94,153,185,391,480,497,508,530,556,626,727,752,778,803,976 +0401_00395 20,30,91,94,134,153,185,198,207,231,261,339,436,480,508,511,530,626,680,727,752,773,802,948 +0401_00396 15,26,37,89,227,230,324,407,421,463,481,594,608,819,964,1012 +0401_00397 15,36,105,119,131,134,153,207,211,219,220,240,245,253,262,323,324,326,367,390,394,399,400,403,405,411,423,467,489,506,508,515,522,524,532,538,576,582,585,596,607,615,616,626,647,658,662,668,691,701,710,746,771,775,841,919,934,948,968,1003,1006,1018,1024 +0401_00398 20,29,94,134,169,298,454,456,487,508,515,550,586,596,619,626,640,676,727,781,792,897,898,968,1011 +0401_00399 20,96,107,134,153,248,272,341,372,383,389,429,440,479,481,487,495,503,508,516,522,550,603,654,662,684,714,727,762,778,786,797,812,893,896,968 +0401_00400 20,62,94,96,128,134,145,153,163,270,366,421,439,480,487,501,508,516,522,550,551,588,626,666,702,727,782,807,871,887,901,927,968 +0401_00401 20,56,60,62,94,96,133,134,141,145,153,207,230,266,270,300,347,370,421,480,481,487,508,511,516,531,546,549,550,558,588,626,700,727,731,739,743,751,776,820,847,863,888,907,917,920,948,968,989 +0401_00402 13,20,94,144,153,266,305,318,373,434,508,568,626,727,948,994 +0401_00403 1,20,31,68,96,134,181,211,283,341,353,432,481,487,508,550,626,640,675,727,787,846,968 +0401_00404 20,22,31,68,94,96,121,128,134,153,182,211,220,256,270,359,367,374,431,480,487,500,508,516,550,626,644,727,748,847,871,906,913,927,948,968 +0401_00405 62,96,134,145,153,167,187,270,278,311,421,487,508,516,550,588,606,668,743,804,811,850,908,968,970,981 +0401_00406 20,31,68,94,96,134,211,265,315,387,442,456,481,487,508,550,626,699,727,887,928,941,968,992 +0401_00407 4,15,29,54,69,98,134,144,197,245,301,303,326,335,337,347,353,397,442,461,495,500,508,514,515,527,549,550,618,626,636,640,654,676,705,709,748,753,756,759,778,782,797,798,811,827,835,917,927,936,947,948,968,970 +0401_00408 52,67,95,119,134,153,245,326,419,452,461,464,508,547,626,638,640,642,652,717,776,803,863,869,899,948,968,993,994 +0401_00409 20,94,96,134,153,248,272,353,372,383,389,479,487,492,503,508,516,517,522,550,591,603,626,632,654,662,684,714,719,727,762,778,780,786,797,812,893,896,968 +0401_00410 6,20,94,107,134,207,251,270,300,350,390,508,523,550,620,626,640,647,676,727,733,758,866,947,968,981 +0401_00411 4,6,20,94,101,134,186,195,198,211,347,408,456,487,508,549,550,626,689,705,727,778,781,892,948,968 +0401_00412 20,64,96,134,141,153,168,189,200,207,269,272,347,372,383,384,389,407,408,442,479,481,487,503,505,508,544,550,603,615,654,662,663,714,727,762,776,778,786,797,812,863,893,896,931,948,968,989,994 +0401_00413 96,134,159,251,272,298,319,383,389,479,487,503,536,550,626,640,647,654,662,714,762,786,797,896,897,968 +0401_00414 20,56,94,105,107,128,129,141,153,186,207,217,231,257,270,357,365,366,387,480,481,508,516,530,583,626,674,692,706,727,739,757,776,789,812,829,834,871,917,927,947,952,1006 +0401_00415 20,72,94,134,141,177,188,261,304,469,508,510,550,551,620,626,640,676,712,720,727,733,741,763,825,850,947,968 +0401_00416 20,39,49,94,107,153,169,207,390,398,508,511,527,626,694,727,802,948,1010 +0401_00417 20,39,49,94,107,153,196,207,390,439,447,508,527,531,626,727,749,802,948 +0401_00418 14,20,27,60,134,153,188,231,317,370,405,415,422,443,463,479,486,510,511,516,542,580,640,662,663,691,698,705,750,757,762,764,787,820,828,850,905,935,948,960,968,971,989,1001,1006 +0401_00419 1,10,15,25,55,96,134,201,242,245,272,277,309,440,487,495,498,503,506,508,539,550,662,742,786,797,968,986 +0401_00420 20,89,94,134,153,169,245,260,264,391,462,473,480,497,508,530,547,553,556,606,626,662,727,752,757,778,781,803,829,904,907,942,948,954,976,981,1008 +0401_00421 4,20,94,95,134,141,148,177,188,201,226,268,304,347,353,362,469,508,510,515,549,550,551,626,640,666,705,712,727,735,778,825,850,858,931,948,968,990,999 +0401_00422 20,39,49,56,61,94,107,153,207,255,500,508,516,527,555,626,647,655,687,727,739,762,797,802,948,960 +0401_00423 20,24,94,107,134,207,263,270,350,378,508,517,550,588,611,620,626,640,647,676,727,733,755,802,947,948,968 +0401_00424 20,35,64,94,96,107,134,153,155,196,205,207,272,372,383,389,390,407,479,487,503,508,531,550,582,603,626,654,662,714,727,762,778,786,797,812,893,896,968,985,989 +0401_00425 20,94,96,134,272,383,389,392,421,456,479,487,495,503,508,550,611,626,654,662,673,714,727,757,762,783,786,797,838,896,946,950,968 +0401_00426 105,134,153,182,220,283,328,353,367,487,546,550,565,626,640,781,909,934,948,968 +0401_00427 20,64,94,96,107,134,153,167,207,272,310,333,347,372,375,383,389,407,479,487,503,508,516,550,602,603,626,654,662,673,714,727,739,762,778,786,797,812,893,896,948,960,968,989,1018 +0401_00428 20,47,51,64,94,96,107,134,153,207,272,292,303,372,383,389,398,407,479,487,503,508,516,521,550,603,626,654,662,714,727,739,762,778,786,797,812,827,893,896,927,948,960,968,989 +0401_00429 20,28,83,94,96,107,134,153,207,244,248,272,366,370,372,383,389,472,479,487,503,508,516,522,550,603,624,626,631,654,657,662,684,686,714,727,739,762,778,786,797,802,812,881,893,896,948,968,978 +0401_00430 20,56,62,94,96,107,134,145,153,207,230,270,421,487,508,516,550,558,588,626,647,655,727,731,739,741,762,797,820,948,950,960,968,978,989,992 +0401_00431 20,62,94,96,107,118,134,145,153,207,230,270,278,317,390,398,421,487,508,550,558,588,626,686,694,727,968,989 +0401_00432 16,20,62,94,96,107,134,145,153,207,230,270,390,421,441,487,508,550,558,588,626,680,727,775,784,968,976,989,1012 +0401_00433 18,20,62,94,128,137,153,159,270,283,332,366,439,480,497,501,508,516,530,584,626,727,734,778,826,871,927,948,994,1020 +0401_00434 20,104,107,134,153,155,199,257,260,270,272,330,333,347,360,372,383,421,425,479,505,508,515,516,522,541,549,550,591,595,633,654,662,704,727,762,778,786,797,812,813,833,843,896,940,948,960,968 +0401_00435 20,94,107,134,153,199,248,260,330,333,334,347,372,383,421,479,480,505,508,515,522,541,549,550,591,626,654,662,684,692,694,727,762,778,797,812,833,887,896,948,953,968 +0401_00436 20,29,37,68,134,206,298,330,353,458,508,515,550,618,626,640,676,707,713,727,762,806,947,948,955,968 +0401_00437 20,29,94,134,141,148,177,188,204,268,304,405,469,487,508,510,515,550,551,586,626,640,676,727,781,792,825,829,833,850,887,968,995 +0401_00438 17,62,134,260,266,347,425,505,515,549,590,626,640,676,699,778,813,948,950,968 +0401_00439 12,20,94,96,134,153,248,272,334,372,383,389,479,480,487,503,508,516,522,550,603,626,654,662,684,692,714,727,762,778,786,797,812,893,896,953,968 +0401_00440 1,20,94,96,128,134,141,145,153,215,270,276,304,398,416,421,469,480,487,491,508,515,516,550,551,555,626,727,741,825,829,850,871,911,927,968,988,1010 +0401_00441 134,138,180,242,417,453,505,508,550,620,626,637,640,657,676,733,771,792,947,950,968,989 +0401_00442 17,26,72,122,134,160,212,226,304,405,515,550,620,626,640,676,698,712,733,741,763,787,825,850,907,946,947,968 +0401_00443 20,94,153,186,353,387,390,508,591,626,719,727,750,839 +0401_00444 15,54,95,96,134,150,192,205,223,245,274,392,400,452,461,487,498,508,534,544,550,566,568,670,748,758,791,964,968,975,1001 +0401_00445 12,20,94,96,134,153,248,272,334,372,383,389,479,480,487,503,508,516,522,550,603,626,654,662,684,692,714,727,762,778,786,797,812,893,896,953,968 +0401_00446 20,94,107,153,207,254,321,339,390,398,508,626,694,727,948,994 +0401_00447 20,94,144,305,370,373,508,551,626,727,948,977 +0401_00448 97,98,110,134,206,218,223,245,289,343,486,506,508,524,582,583,657,658,662,727,946,960,981,984 +0401_00449 96,134,153,272,326,342,372,383,389,408,479,487,503,522,550,603,626,654,662,666,675,714,762,778,786,797,812,813,853,893,896,940,968 +0401_00450 20,21,91,93,94,107,134,139,141,147,148,153,163,207,226,227,230,262,270,281,304,347,353,369,371,381,390,430,456,473,476,497,508,515,550,551,598,601,626,640,712,717,727,735,737,808,825,828,850,852,968,976,977,989,1006 +0401_00451 4,15,35,44,73,89,126,128,129,134,153,154,170,173,192,197,200,206,210,215,220,226,245,260,264,277,282,303,311,316,320,326,327,330,334,346,347,353,362,369,400,405,423,435,444,461,467,477,486,504,508,515,534,540,549,550,562,575,608,618,624,626,628,636,640,651,656,657,661,683,701,705,709,719,727,734,754,760,770,778,787,791,793,796,804,863,883,904,936,939,948,962,968,974,1023 +0401_00452 15,51,53,63,67,80,96,117,134,153,155,181,206,207,227,229,235,265,292,346,347,390,392,408,487,516,550,577,580,616,626,649,657,705,725,739,764,779,781,790,800,802,813,897,928,935,947,948,968,1019 +0401_00453 20,153,171,185,257,343,347,361,505,508,544,640,663,727,800,948,967,994 +0401_00454 15,16,17,26,93,134,245,263,326,328,335,353,379,438,461,500,508,515,529,592,602,626,640,648,661,676,683,722,748,750,752,759,794,797,798,807,827,835,918,922,935,947,968,970,1006,1007 +0401_00455 20,23,62,134,151,153,211,219,229,245,328,347,353,389,396,430,442,473,508,515,544,592,626,640,648,727,752,879,897,948,968,994,1011 +0401_00456 14,34,48,63,116,129,134,153,186,220,260,267,286,299,330,339,347,350,356,367,393,405,421,437,451,458,464,505,506,508,515,542,549,550,560,580,585,596,615,650,662,664,669,681,710,724,744,778,787,797,805,812,819,848,889,924,928,929,939,947,948,968 +0401_00457 61,96,134,144,145,153,160,167,207,233,302,315,347,363,373,418,421,430,487,523,550,601,645,647,655,670,685,688,844,847,925,948,968 +0401_00458 4,20,134,151,163,201,226,300,347,353,481,484,486,508,515,549,550,626,635,640,666,705,727,778,800,840,858,873,881,897,948,968,1004,1023 +0401_00459 20,134,151,153,176,201,219,347,394,481,505,508,544,550,617,635,663,665,699,716,727,736,862,878,887,897,945,948,968,994 +0401_00460 15,26,51,57,89,91,115,150,172,227,306,481,499,535,572,594,608,618,670,787,819,925,948,1012 +0401_00461 84,89,96,106,134,159,175,215,234,245,260,273,311,373,487,503,506,508,550,638,662,786,796,797,804,836,908,948,968 +0401_00462 15,20,89,108,134,144,151,153,154,160,171,190,207,230,240,254,263,291,347,365,433,434,445,460,461,474,481,492,505,508,510,516,540,544,663,687,714,727,741,761,762,767,781,802,807,878,896,914,948,958,960,968,994,1012 +0401_00463 60,85,87,89,95,143,153,201,207,260,262,300,311,323,326,347,351,359,375,390,402,410,433,442,461,518,523,538,562,576,626,643,668,689,701,719,743,775,802,876,918,936,974,996 +0401_00464 15,21,53,62,107,134,146,147,153,158,161,172,175,180,182,220,236,245,249,254,310,347,349,357,358,374,381,398,405,412,430,454,479,505,506,508,515,524,532,549,550,582,584,592,593,595,610,615,641,653,654,662,686,693,700,705,706,709,727,729,750,779,786,800,817,854,863,869,873,948,955,958,962,966,968,969,977,979,994,1000,1002,1018,1019 +0401_00465 1,15,64,69,92,95,96,134,136,144,150,153,160,206,215,255,261,272,309,382,439,461,487,498,542,550,554,555,569,600,654,655,670,714,726,742,763,813,842,844,847,850,851,902,948,968,984,997,1003,1012 +0401_00466 20,68,94,134,170,181,226,260,300,311,347,353,421,440,456,490,496,505,508,515,549,550,626,640,727,742,778,806,812,928,948,968 +0401_00467 22,85,89,153,187,266,268,311,326,351,442,461,562,626,647,658,689,719,743,757,864,936,974,986 +0401_00468 22,85,89,153,187,229,268,300,311,326,442,461,562,626,647,651,658,719,743,786,864,936,974,986 +0401_00469 85,89,147,153,261,284,311,326,351,442,461,539,562,582,617,626,689,690,719,743,851,936,974,1009 +0401_00470 4,15,26,31,37,39,89,139,151,153,212,263,280,326,390,414,440,461,475,549,557,626,711,719,797,809,855,877,936 +0401_00471 22,85,89,153,180,187,268,311,326,351,442,461,562,626,647,658,689,719,743,757,864,936,974,986 +0401_00472 18,20,26,37,67,69,73,80,89,96,97,110,129,134,144,153,173,188,190,196,245,254,260,296,339,343,347,381,393,406,410,439,487,505,508,516,524,525,549,550,612,641,655,658,666,670,677,680,723,727,762,773,778,792,812,825,844,846,847,886,948,955,967,968,972,980,982,985,1006 +0401_00473 38,67,71,91,134,178,202,205,220,223,245,289,298,306,352,367,368,371,405,455,494,506,508,515,551,553,582,613,648,655,662,663,727,948,950,968,981,1018 +0401_00474 1,20,43,89,153,189,191,200,265,325,347,442,461,467,486,493,499,508,517,544,549,555,628,662,727,762,800,825,855,886,906,917,929,945,948,974,982,989,1002 +0401_00475 20,28,63,66,92,94,96,134,136,145,207,415,421,487,498,508,522,536,550,575,626,671,676,727,841,909,968 +0401_00476 20,94,153,391,480,497,508,530,556,626,662,727,752,778,803,918,976 +0401_00477 2,4,74,112,123,134,144,151,153,182,207,214,228,255,268,270,281,288,306,307,320,327,335,347,377,378,420,430,482,515,522,549,550,568,572,647,670,700,705,706,707,709,711,738,778,786,802,835,844,863,871,884,909,916,941,948,968,990,999 +0401_00478 20,62,124,128,138,140,153,171,207,224,272,283,306,319,347,358,370,387,434,437,497,508,511,526,530,556,575,627,640,700,727,733,748,755,778,781,826,827,833,918,919,948,994 +0401_00479 20,94,96,99,134,153,158,272,372,383,389,457,479,480,487,503,508,522,530,550,603,626,654,662,714,727,752,762,777,778,786,797,812,813,881,893,896,940,968 +0401_00480 20,39,94,96,134,177,272,304,324,383,389,402,427,439,469,479,487,503,508,510,550,551,626,654,662,713,714,727,762,786,797,798,803,824,850,871,896,909,938,968 +0401_00481 20,53,61,62,73,89,92,96,105,114,123,130,134,138,144,145,151,153,168,206,220,236,242,243,254,255,270,300,301,347,349,380,391,417,421,430,432,433,453,455,487,506,508,515,526,544,549,550,562,566,583,587,588,590,637,638,657,662,670,674,709,718,726,727,746,749,750,781,840,844,858,863,874,879,931,948,968,989 +0401_00482 15,20,89,90,137,153,252,339,341,440,463,481,497,508,530,547,569,659,662,664,727,737,772,773,778,820,940,951,998,1008 +0401_00483 20,139,153,343,347,455,475,505,508,530,544,640,663,727,948,991,994,1019 +0401_00484 15,20,24,56,62,65,89,94,98,104,114,128,152,153,190,207,231,237,340,343,347,353,367,368,377,387,408,431,432,473,475,476,505,508,513,516,524,532,539,544,550,569,579,624,626,642,645,663,677,686,727,747,772,790,802,827,863,906,916,929,948,964,981,984,994 +0401_00485 1,15,26,29,39,60,68,85,89,92,116,134,171,201,222,251,257,276,285,294,315,325,398,415,467,482,494,499,515,550,557,566,591,621,626,634,640,648,676,727,733,748,769,772,811,828,830,879,908,936,939,947,948,963,964,968,979,993,1022 +0401_00486 23,94,96,101,124,134,139,145,153,167,181,182,207,220,231,347,360,367,368,379,408,421,424,487,500,516,530,550,601,634,647,658,691,705,709,742,748,802,812,839,927,948,968,979,998 +0401_00487 96,112,134,189,205,223,390,427,452,479,487,503,550,566,662,678,705,719,786,797,968 +0401_00488 9,11,15,34,67,88,89,91,96,111,113,134,144,145,153,175,195,210,214,218,236,237,328,372,373,410,411,421,454,473,487,524,550,619,626,678,767,772,784,785,788,843,908,954,968,994,999,1005 +0401_00489 1,15,67,96,103,134,144,153,219,254,262,309,310,354,482,487,498,507,513,524,550,612,655,658,670,734,748,778,797,844,847,923,928,948,962,968,969,1006,1022 +0401_00490 15,24,26,50,89,92,103,109,118,134,144,153,155,165,173,174,180,200,211,223,225,237,244,245,249,260,290,303,327,347,367,380,391,393,398,404,406,422,425,433,444,461,467,468,473,474,488,493,499,508,534,545,548,549,554,557,579,590,597,612,625,626,670,696,704,707,719,723,726,734,780,819,837,839,851,854,855,869,906,919,930,936,948,958,962,963,964,974,983,984,985,987,994,1021 +0401_00491 20,128,153,184,207,270,320,323,347,367,404,408,436,505,508,544,599,663,681,706,727,748,757,802,863,921,948,994 +0401_00492 20,62,94,153,283,391,480,497,508,530,556,626,662,727,752,755,778,781,803,826,918,948,976,994 +0401_00493 20,96,134,153,248,251,272,291,300,347,372,383,389,437,479,487,503,508,516,522,549,550,603,640,654,662,684,714,727,755,762,778,786,797,812,893,896,906,948,968 +0401_00494 20,56,62,69,94,105,107,112,128,129,141,153,207,217,231,242,257,270,274,279,283,334,342,354,363,365,366,474,480,481,494,508,516,530,556,583,626,674,680,692,727,736,739,755,757,776,778,786,789,812,824,826,829,871,915,917,923,927,947,948,994 +0401_00495 1,15,35,64,96,134,144,153,160,200,206,215,218,251,272,309,487,498,507,542,550,554,654,655,662,670,714,742,763,835,842,844,847,850,902,948,968,1003,1022 +0401_00496 15,20,21,25,26,36,61,72,85,89,117,129,134,139,141,148,153,208,216,222,245,255,302,305,313,315,326,351,357,358,399,401,408,449,458,472,499,508,513,566,603,626,627,648,649,681,713,727,733,749,751,755,768,772,782,801,836,852,855,862,898,926,948,968,973,1019,1022 +0401_00497 20,94,96,134,141,145,177,188,304,421,469,487,491,508,510,550,551,626,720,727,741,825,829,850,911,968,1010 +0401_00498 14,20,94,96,134,136,153,272,372,383,389,479,480,487,503,508,522,530,550,603,605,626,654,662,666,714,727,752,762,778,786,797,812,813,893,896,914,940,968,976 +0401_00499 20,58,94,207,297,419,508,626,719,727,748,802,948,950 +0401_00500 20,94,153,391,480,497,508,530,556,626,662,727,752,778,803,918,976 +0401_00501 4,5,15,20,26,45,60,71,76,80,85,87,89,92,99,146,153,159,163,207,215,222,223,231,236,243,252,270,285,290,314,316,360,366,398,401,413,424,426,437,459,479,491,497,499,503,508,516,524,530,551,580,594,602,609,614,626,668,690,697,726,727,738,758,759,772,801,802,808,818,837,850,860,909,936,948,964,970,976 +0401_00502 15,20,25,26,72,85,89,95,102,134,141,148,153,155,205,211,212,222,233,245,255,305,315,326,351,357,358,394,399,408,413,469,499,508,513,517,527,566,603,610,626,701,704,727,744,755,766,768,772,774,783,801,819,822,836,847,855,898,926,936,948,968,988,1009,1011,1019,1022 +0401_00503 4,41,60,75,81,96,112,134,181,222,252,278,304,347,408,434,487,508,514,549,550,627,648,669,705,778,850,881,919,948,968,980,983 +0401_00504 20,88,94,153,326,391,411,480,497,508,530,556,626,662,666,727,752,778,803,918,942,976 +0401_00505 20,93,96,134,145,151,153,167,207,212,238,247,275,319,347,387,395,397,405,421,487,505,508,524,544,548,550,571,590,601,647,663,688,704,727,741,771,802,808,870,878,906,919,925,948,968,994 +0401_00506 7,17,20,62,74,95,133,134,146,153,172,198,220,226,227,236,270,343,360,430,461,498,508,516,522,532,539,542,550,551,553,643,686,727,751,772,778,826,869,879,948,968,994 +0401_00507 15,40,67,75,89,96,97,125,134,153,174,175,189,191,196,197,220,237,242,254,263,308,316,329,349,392,425,439,443,462,468,473,482,487,515,524,548,550,560,577,594,612,658,666,686,694,719,726,739,772,773,835,836,846,868,872,915,929,948,954,956,960,964,968,985,1006,1008,1015 +0401_00508 20,62,124,138,140,153,171,207,272,283,306,338,347,358,370,387,423,434,497,508,511,526,530,536,556,575,627,640,662,700,727,748,755,778,781,826,827,833,888,916,918,919,948,994 +0401_00509 20,39,96,134,153,248,272,343,347,372,383,387,389,437,449,479,487,503,505,508,516,522,544,550,566,603,640,654,662,663,684,714,727,762,778,786,797,812,893,896,906,948,968,994 +0401_00510 20,62,94,107,153,196,207,225,231,269,283,329,390,411,454,508,531,556,626,707,727,755,778,826,948,994,1022 +0401_00511 18,20,62,94,128,137,153,159,270,283,366,439,480,497,501,508,516,530,556,584,626,727,734,755,778,781,826,871,918,927,948,994,1007 +0401_00512 20,94,96,107,132,134,145,153,167,207,248,254,419,421,455,487,508,512,550,601,626,628,647,727,887,948,968,994,1000 +0401_00513 20,62,134,138,151,153,219,229,245,265,347,394,430,473,508,544,550,592,620,626,635,640,665,676,727,733,879,897,947,948,966,968,994 +0401_00514 4,9,20,53,70,84,89,95,96,105,113,134,138,151,168,176,220,234,254,300,304,347,391,417,433,453,487,506,508,549,550,657,662,718,726,727,746,750,775,819,840,908,931,940,948,968,989,1015 +0401_00515 15,20,25,26,49,72,85,87,89,97,119,134,141,148,153,211,222,233,245,255,258,280,285,315,326,351,357,371,393,399,413,467,469,499,506,508,513,517,557,560,566,580,603,610,626,704,727,736,755,766,768,772,774,819,821,822,836,866,898,936,948,950,964,968,977,1009,1019,1022 +0401_00516 15,20,25,26,36,61,72,82,85,89,129,134,139,141,148,153,222,245,250,255,291,305,311,315,316,326,343,351,357,358,399,408,446,452,499,508,513,566,595,603,626,681,727,755,768,772,801,836,852,855,862,875,888,898,900,926,944,948,968,969,978,1019,1022 +0401_00517 15,20,25,26,36,72,85,89,102,129,134,141,146,148,153,182,205,211,222,233,245,255,305,315,347,350,351,357,358,372,399,408,413,421,469,499,508,513,517,523,527,544,566,603,610,626,681,704,727,730,746,755,762,766,768,772,774,782,790,801,810,819,822,836,852,855,862,886,936,948,968,975,989,1009,1019,1022 +0401_00518 20,68,94,134,137,182,211,220,322,328,367,456,487,508,535,550,565,626,640,698,702,727,781,849,928,934,948,968 +0401_00519 15,29,33,83,114,126,134,204,245,256,260,272,290,335,347,364,461,481,505,508,515,532,548,549,550,626,640,654,666,676,694,717,756,759,778,782,801,812,827,917,925,927,936,947,948,950,958,968,980,1006 +0401_00520 17,20,21,44,51,96,130,134,155,164,220,347,360,367,370,447,476,487,508,515,520,550,569,576,616,671,689,705,725,727,739,744,762,828,886,946,948,968,993 +0401_00521 20,22,94,96,107,134,145,153,167,207,263,298,365,369,378,390,421,434,487,508,515,516,517,550,555,626,647,649,727,777,781,802,848,897,898,903,948,962,968,1006,1011 +0401_00522 5,15,20,26,35,49,60,64,76,85,87,89,94,118,153,163,180,182,207,222,228,231,252,261,271,281,285,290,316,326,351,401,408,413,424,437,459,480,499,508,530,551,552,602,609,626,668,690,710,726,727,738,752,753,758,759,772,782,802,818,850,860,936,948,949,962,964,976,999,1009 +0401_00523 20,51,96,105,134,144,145,153,198,208,228,241,260,294,296,298,347,380,387,411,418,421,430,432,483,487,523,533,535,550,577,582,635,655,670,697,699,781,800,812,832,844,847,897,898,948,968,972,993,994 +0401_00524 20,62,124,128,138,140,153,171,207,224,272,283,306,319,347,358,370,387,434,437,497,508,511,526,530,556,575,627,640,662,700,727,733,748,755,778,781,826,827,833,918,919,948,994 +0401_00525 20,45,62,85,94,96,134,145,153,178,199,270,312,354,421,480,487,497,508,530,550,588,626,727,752,778,786,803,851,968,976,977 +0401_00526 34,62,141,153,207,225,231,283,285,313,326,387,390,394,399,481,556,576,626,662,674,679,701,755,778,781,826,877,948,994 +0401_00527 20,88,94,153,326,391,411,480,497,508,530,556,626,662,666,727,752,778,803,918,942,976 +0401_00528 20,62,63,67,69,71,72,91,94,96,107,114,134,153,160,168,207,241,242,243,270,272,281,299,322,330,335,336,405,413,434,467,470,487,503,508,524,530,540,543,548,550,603,626,652,654,662,670,672,714,727,746,759,778,794,802,826,830,872,877,882,885,910,936,948,963,968,994,1016 +0401_00529 3,12,14,15,26,72,85,89,92,124,134,135,148,162,211,222,239,245,249,254,283,316,318,321,324,334,357,358,396,399,452,461,499,508,513,532,533,534,558,587,642,661,724,755,769,772,778,787,801,812,875,936,948,963,968,969,987,1015,1019,1022 +0401_00530 4,20,21,33,80,94,134,153,165,185,191,204,220,223,227,247,294,332,360,405,421,438,455,457,461,480,487,488,493,506,508,513,518,519,529,530,591,593,594,615,626,638,660,662,681,685,689,727,752,756,786,802,835,846,849,855,880,901,915,936,948,968,976,978,991,993,994 +0401_00531 20,62,94,107,153,207,231,252,344,445,476,507,508,626,677,727,832,948,994 +0401_00532 20,62,94,153,283,391,480,497,508,530,556,626,727,752,755,778,781,803,826,918,948,976,994 +0401_00533 4,5,15,20,26,35,39,49,60,64,76,85,87,89,94,118,120,128,152,153,159,163,170,180,207,222,228,231,252,270,278,281,285,290,316,326,351,366,368,370,391,401,408,420,424,437,439,480,499,501,508,516,524,530,552,584,594,602,609,626,664,690,726,727,753,758,759,772,802,818,860,871,927,936,948,949,964,976,999,1009 diff --git a/processed_data/0401/0401_fingerprints_maccs_canonical_success.tsv b/processed_data/0401/0401_fingerprints_maccs_canonical_success.tsv new file mode 100644 index 000000000..23fcb4446 --- /dev/null +++ b/processed_data/0401/0401_fingerprints_maccs_canonical_success.tsv @@ -0,0 +1,534 @@ +id bits.on +0401_00001 53,80,82,84,86,90,91,100,104,111,118,128,129,131,138,142,147,151,153,155,158,161 +0401_00002 53,80,82,84,86,90,100,104,111,118,128,129,131,138,142,147,151,153,155,158,161 +0401_00003 53,80,82,84,86,90,91,100,104,111,118,128,129,131,138,142,147,151,153,155,158,161 +0401_00004 53,80,82,84,86,90,91,92,100,104,108,110,111,116,117,118,128,129,131,138,142,147,151,153,154,155,156,158,160,161,164 +0401_00005 82,84,90,91,100,104,111,118,129,131,138,142,147,151,153,155,158,161 +0401_00006 82,84,90,91,100,104,111,118,128,129,131,138,142,147,151,153,155,158,161 +0401_00007 53,80,82,84,90,100,104,111,118,131,138,142,147,151,153,155,158,161 +0401_00008 53,65,77,79,80,82,83,84,90,96,100,104,111,120,121,131,137,142,147,151,153,155,156,158,161,162,165 +0401_00009 53,54,65,77,79,80,82,83,84,90,91,95,96,104,109,111,120,121,131,137,139,142,151,153,155,156,157,158,161,162,164,165 +0401_00010 65,75,77,79,80,82,83,84,85,93,96,100,104,108,111,116,120,121,122,137,142,144,147,148,150,151,153,155,156,158,160,161,162,165 +0401_00011 25,43,77,78,82,84,90,91,100,104,106,111,118,119,129,131,138,142,147,151,153,155,156,158,161 +0401_00012 54,82,84,90,91,95,100,104,111,123,129,131,132,139,142,146,147,151,152,153,154,155,156,157,158,159,161,164 +0401_00013 54,82,84,90,91,95,100,104,111,123,129,131,132,139,142,146,147,151,152,153,154,155,156,157,158,159,161,164 +0401_00014 54,82,84,90,91,95,100,104,111,118,123,129,131,139,142,147,151,153,154,155,156,157,158,159,161,164 +0401_00015 54,82,84,90,91,95,100,104,111,118,123,131,139,142,147,151,153,154,155,156,157,158,159,161,164 +0401_00016 54,82,84,90,91,95,100,104,111,118,123,131,139,142,147,151,153,154,155,156,157,158,159,161,164 +0401_00017 30,49,74,84,85,86,90,91,93,95,100,104,108,111,112,115,116,118,122,123,129,141,142,147,148,149,151,153,154,155,156,157,158,159,160,161,164 +0401_00018 53,54,79,82,84,90,95,97,100,104,111,123,131,139,142,151,153,154,155,156,157,158,159,161,164 +0401_00019 53,54,65,77,79,80,83,84,90,95,96,104,111,120,121,123,131,137,139,142,151,154,155,156,157,158,159,161,162,164,165 +0401_00020 53,54,65,77,79,80,82,83,84,90,92,95,96,97,100,104,110,111,117,120,121,123,128,131,132,136,137,139,142,146,147,151,153,154,155,156,157,158,159,161,162,164,165 +0401_00021 54,65,75,77,79,80,83,84,85,90,93,95,96,104,111,116,120,121,122,123,131,137,139,142,144,148,150,151,154,155,156,157,158,159,160,161,162,164,165 +0401_00022 53,54,57,72,82,84,89,90,91,95,97,98,109,123,127,131,132,133,137,139,140,143,146,150,151,152,153,155,156,157,158,159,161,163,164,165 +0401_00023 53,54,57,72,82,84,89,90,91,95,97,98,109,123,127,131,132,133,137,139,140,143,146,150,151,152,153,155,156,157,158,159,161,163,164,165 +0401_00024 53,54,57,72,82,84,89,90,91,95,97,98,109,123,127,131,132,133,137,139,140,143,146,150,151,152,153,155,156,157,158,159,161,163,164,165 +0401_00025 25,43,54,77,78,84,90,91,95,100,104,106,111,118,119,123,131,139,142,147,151,153,154,155,156,157,158,159,161,164 +0401_00026 54,82,86,91,95,100,104,109,111,118,128,129,131,132,138,139,147,151,153,155,157,158,159,161,164 +0401_00027 54,84,90,91,95,104,111,118,123,131,136,139,140,142,146,147,151,154,155,156,157,158,159,161,164 +0401_00028 53,54,79,82,84,88,90,91,92,95,100,104,110,111,117,123,128,131,132,136,138,139,142,146,151,153,154,155,156,157,158,159,161,164 +0401_00029 54,79,82,84,91,92,95,100,104,110,111,117,123,129,131,132,136,138,139,142,146,151,153,154,155,156,157,158,159,161,164 +0401_00030 25,43,54,77,78,84,90,91,95,100,104,106,111,118,119,123,129,131,139,142,147,151,153,154,155,156,157,158,159,161,164 +0401_00031 53,65,82,84,90,91,95,97,98,100,108,109,113,121,127,129,131,137,138,139,142,143,144,150,151,152,153,155,156,157,158,159,160,161,162,163,164,165 +0401_00032 54,84,86,88,90,91,95,104,111,123,129,131,136,138,139,140,142,146,147,151,153,154,155,156,157,158,159,161,164 +0401_00033 29,43,48,53,54,57,69,72,84,89,90,91,95,97,98,102,106,109,112,123,124,126,127,130,131,132,133,137,139,140,143,146,148,150,151,152,153,155,156,157,158,159,161,163,164,165 +0401_00034 53,54,82,84,89,90,95,104,109,111,123,131,139,146,151,153,154,155,156,157,158,159,161,164 +0401_00035 30,49,74,82,85,86,93,95,100,104,109,111,112,115,116,122,132,138,139,141,147,148,149,153,155,157,158,160,161,164 +0401_00036 30,49,74,85,86,89,93,95,100,104,108,112,115,122,123,132,139,141,146,148,149,152,153,154,155,157,158,159,160,161,164 +0401_00037 13,24,30,49,71,74,85,86,93,94,102,112,122,124,141,148,149,158,160,161,164 +0401_00038 53,54,80,84,90,92,95,97,104,110,111,117,123,131,132,136,139,142,146,151,154,155,156,157,158,159,161,164 +0401_00039 32,33,51,54,58,60,61,67,69,73,84,86,88,90,91,93,94,95,102,104,111,112,115,116,117,119,123,124,130,131,132,136,139,142,146,147,148,151,153,154,155,156,157,158,159,160,161,164 +0401_00040 29,43,48,69,82,84,90,91,95,100,102,104,106,109,111,112,124,126,130,131,132,138,139,140,146,147,148,151,153,155,157,158,159,161,164 +0401_00041 14,54,67,84,88,90,95,104,111,123,124,129,131,136,138,139,140,142,146,151,153,154,155,156,157,158,159,161,164 +0401_00042 39,40,48,51,53,55,58,60,61,67,69,73,82,84,88,90,97,100,102,104,106,111,112,124,130,131,132,136,138,139,146,147,148,151,153,155,158,159,161,164 +0401_00043 53,54,72,82,84,89,90,91,95,97,104,109,123,131,132,139,140,146,151,152,153,154,155,156,157,158,159,161,164 +0401_00044 53,82,84,90,97,100,104,111,123,131,132,139,147,151,153,154,155,157,158,159,161,164 +0401_00045 29,43,48,53,69,82,84,90,97,100,102,104,106,111,112,124,130,131,132,138,139,146,147,148,151,153,155,158,159,161,164 +0401_00046 54,82,86,93,95,100,104,115,123,131,132,139,151,153,154,155,157,158,159,160,161,164 +0401_00047 54,84,95,123,131,139,151,154,156,157,158,159,160,161,164 +0401_00048 54,84,95,123,131,139,151,154,156,157,158,159,160,161,164 +0401_00049 49,65,75,80,84,85,92,93,97,98,110,117,121,122,137,142,148,151,154,156,158,160,161,162,163,164,165 +0401_00050 39,40,48,53,54,55,57,58,60,61,67,69,72,73,84,88,89,90,91,95,97,98,102,106,109,112,123,124,126,127,130,131,132,133,136,137,139,140,143,146,148,150,151,152,153,155,156,157,158,159,161,163,164,165 +0401_00051 82,84,90,91,100,104,111,118,123,131,132,139,147,151,153,154,155,157,158,159,161,164 +0401_00052 25,43,77,78,84,93,106,119,131,142,151,156,158,160,161 +0401_00053 30,49,74,85,86,89,93,95,100,104,108,112,115,122,123,132,139,141,146,148,149,152,153,154,155,157,158,159,160,161,164 +0401_00054 54,84,90,91,92,95,104,110,111,117,123,131,132,136,139,142,146,147,151,154,155,156,157,158,159,161,164 +0401_00055 53,54,84,90,95,97,104,111,123,131,132,136,139,140,146,151,154,155,156,157,158,159,161,164 +0401_00056 53,54,84,90,95,97,104,111,123,131,132,136,139,140,146,151,154,155,156,157,158,159,161,164 +0401_00057 25,43,77,78,84,90,95,100,104,106,119,123,131,132,139,142,151,153,154,155,156,157,158,159,161,164 +0401_00058 53,54,84,89,95,123,131,139,146,151,152,154,156,157,158,159,160,161,164 +0401_00059 53,54,82,84,90,91,95,97,104,109,111,123,131,132,139,146,147,151,153,154,155,156,157,158,159,161,164 +0401_00060 53,54,84,89,95,123,131,139,146,151,152,154,156,157,158,159,160,161,164 +0401_00061 82,84,90,91,95,100,104,123,129,131,132,136,139,146,147,151,152,153,154,155,157,158,159,161,164 +0401_00062 53,54,82,83,90,91,95,96,97,100,104,111,121,123,127,131,132,137,139,143,146,151,152,153,154,156,157,158,159,161,164,165 +0401_00063 53,54,82,83,90,91,95,96,97,100,104,111,121,123,127,131,132,137,139,143,146,151,152,153,154,156,157,158,159,161,164,165 +0401_00064 53,54,82,83,90,91,95,96,97,100,104,111,121,123,127,131,132,137,139,143,146,151,152,153,154,156,157,158,159,161,164,165 +0401_00065 53,54,82,83,90,91,95,96,97,100,104,111,121,123,127,131,132,137,139,143,146,151,152,153,154,156,157,158,159,161,164,165 +0401_00066 40,51,53,55,58,60,61,67,69,73,82,84,88,90,97,100,102,104,111,124,130,131,132,138,139,147,148,151,153,155,158,159,161,164 +0401_00067 29,30,43,48,49,69,74,85,86,90,91,93,95,100,102,106,109,111,112,115,116,122,124,126,130,131,132,138,139,140,141,146,147,148,149,153,155,157,158,159,160,161,164 +0401_00068 37,38,43,65,77,80,84,97,98,106,110,113,117,120,121,127,131,133,135,137,142,143,151,154,156,158,161,162,163,164,165 +0401_00069 53,54,72,89,127,131,139,140,143,146,150,152,157,159,163,164,165 +0401_00070 25,43,75,77,78,79,83,85,86,90,91,92,93,95,96,97,100,104,106,110,111,115,117,119,120,121,122,127,131,132,133,137,142,143,148,150,151,153,154,156,158,160,161,164,165 +0401_00071 53,54,57,72,82,89,90,91,98,109,123,127,131,132,137,139,140,143,146,150,152,153,155,157,159,163,164,165 +0401_00072 53,54,57,72,82,89,90,91,98,104,109,112,123,127,129,131,132,137,138,139,140,143,146,150,152,153,155,157,159,163,164,165 +0401_00073 53,54,57,72,82,89,90,91,98,104,109,112,123,127,129,131,132,137,138,139,140,143,146,150,152,153,155,157,159,163,164,165 +0401_00074 53,54,57,72,82,89,90,91,98,109,123,127,131,132,137,139,140,143,146,150,152,153,155,157,159,163,164,165 +0401_00075 29,36,38,43,47,48,49,65,69,75,77,80,81,83,84,85,88,90,91,96,98,100,102,106,108,109,112,116,120,121,122,124,126,128,130,131,132,133,135,137,138,139,140,142,144,146,147,148,149,150,151,153,155,156,157,158,159,160,161,162,163,164,165 +0401_00076 74,85,86,93,95,100,104,115,122,123,132,139,148,149,153,154,155,157,158,159,160,161,164 +0401_00077 54,84,90,91,95,104,111,123,131,132,136,139,140,146,147,151,154,155,156,157,158,159,161,164 +0401_00078 53,54,90,93,95,97,104,111,116,123,131,132,136,139,140,146,151,154,155,156,157,158,159,160,161,164 +0401_00079 82,85,86,91,95,100,104,109,111,118,122,123,128,129,131,132,138,139,140,146,147,148,153,154,155,157,158,159,161,164 +0401_00080 29,30,48,49,54,72,74,82,85,86,89,90,93,95,100,102,104,106,109,111,112,115,116,122,124,126,128,130,131,132,138,139,140,141,146,147,148,149,152,153,155,157,158,159,160,161,164 +0401_00081 53,54,57,72,89,98,123,127,131,137,139,140,143,146,150,152,157,159,160,163,164,165 +0401_00082 53,54,72,89,131,139,140,146,152,154,157,159,160,164 +0401_00083 53,54,57,72,82,89,90,91,98,109,123,127,131,132,137,139,140,143,146,150,152,153,155,157,159,163,164,165 +0401_00084 37,43,54,77,82,84,90,91,95,100,104,106,110,111,117,118,123,131,136,139,142,146,147,151,153,154,155,156,157,158,159,161,164 +0401_00085 22,54,66,84,90,95,104,111,112,123,131,133,139,151,154,156,157,158,159,161,164,165 +0401_00086 53,54,82,84,88,90,95,104,111,123,131,139,151,153,154,155,156,157,158,159,161,164 +0401_00087 53,54,72,82,89,90,91,104,109,131,132,138,139,140,146,152,153,155,157,159,164 +0401_00088 53,54,72,82,89,90,91,104,109,131,132,138,139,140,146,152,153,155,157,159,164 +0401_00089 39,40,48,51,53,54,55,58,60,61,67,69,73,84,88,90,95,97,102,104,106,111,112,123,124,130,131,132,136,139,140,146,148,151,153,154,155,156,157,158,159,161,164 +0401_00090 53,82,89,90,104,109,123,131,132,139,146,147,153,154,155,157,159,164 +0401_00091 53,54,84,89,95,123,131,136,139,140,146,151,154,156,157,158,159,161,164 +0401_00092 54,72,82,84,95,100,104,113,127,131,132,139,143,144,146,150,151,152,153,155,157,158,159,161,162,163,164,165 +0401_00093 37,38,43,53,54,77,80,84,95,97,106,110,117,123,131,136,139,140,142,146,151,154,156,157,158,159,161,164 +0401_00094 53,54,72,82,89,90,91,104,109,128,131,132,138,139,140,146,152,153,155,157,159,164 +0401_00095 53,54,72,82,89,90,91,104,109,128,131,132,138,139,140,146,152,153,155,157,159,164 +0401_00096 53,54,72,82,89,90,91,104,109,128,131,132,138,139,140,146,152,153,155,157,159,164 +0401_00097 53,54,57,72,82,83,89,90,91,96,98,109,112,120,123,126,127,128,131,132,137,138,139,140,143,146,150,152,153,155,157,159,163,164,165 +0401_00098 53,54,57,72,82,89,90,91,98,109,120,123,126,127,131,132,137,138,139,140,143,145,146,150,152,153,155,157,159,163,164,165 +0401_00099 53,54,57,72,82,83,89,90,91,96,98,104,109,112,120,123,126,127,128,131,132,137,138,139,140,143,146,150,152,153,155,157,159,163,164,165 +0401_00100 53,54,57,72,82,89,90,91,98,109,120,123,126,127,131,132,137,138,139,140,143,145,146,150,152,153,155,157,159,163,164,165 +0401_00101 53,54,57,72,82,89,90,91,98,109,120,123,126,127,131,132,137,138,139,140,143,145,146,150,152,153,155,157,159,163,164,165 +0401_00102 40,51,53,54,55,58,60,61,67,69,73,84,88,90,95,97,102,104,111,123,124,130,131,132,136,139,140,146,148,151,153,154,155,156,157,158,159,161,164 +0401_00103 25,43,77,78,84,90,91,95,97,104,106,111,119,123,131,132,136,139,140,142,146,151,154,155,156,157,158,159,161,164 +0401_00104 53,89,104,115,123,131,132,139,146,152,154,155,157,159,160,164 +0401_00105 53,54,57,72,82,89,90,91,98,109,123,127,131,132,137,139,140,143,146,150,152,153,154,155,157,159,163,164,165 +0401_00106 53,89,104,115,123,131,132,139,146,152,154,155,157,159,160,164 +0401_00107 53,54,57,72,82,83,89,91,96,104,109,123,127,131,132,137,139,140,143,146,150,152,153,154,155,157,159,164,165 +0401_00108 54,84,95,113,123,127,131,139,143,146,151,152,154,156,157,158,159,161,162,163,164,165 +0401_00109 53,54,72,82,89,90,91,104,109,129,131,132,138,139,140,146,152,153,155,157,159,164 +0401_00110 53,54,72,82,89,90,91,104,109,129,131,132,138,139,140,146,152,153,155,157,159,164 +0401_00111 30,49,74,85,86,93,100,108,111,112,115,116,118,122,123,132,141,147,148,149,153,154,155,157,158,159,160,161,164 +0401_00112 54,84,90,91,95,104,118,123,127,129,131,132,139,143,146,147,151,152,154,156,157,158,159,161,163,164,165 +0401_00113 37,38,43,53,54,77,79,80,83,84,89,92,95,96,97,106,110,117,120,121,127,131,133,136,137,142,143,146,150,151,154,156,158,159,161,164,165 +0401_00114 29,43,48,53,54,57,69,72,89,90,91,98,102,106,109,112,123,124,126,127,130,131,132,137,139,140,143,146,148,150,152,153,155,157,159,163,164,165 +0401_00115 29,43,48,53,54,57,69,72,82,89,90,91,98,102,106,109,112,123,124,126,127,130,131,132,137,139,140,143,146,148,150,152,153,155,157,159,163,164,165 +0401_00116 54,90,91,93,95,104,108,111,116,123,131,132,136,139,140,146,147,151,154,155,156,157,158,159,160,161,164 +0401_00117 29,43,48,53,54,69,72,89,90,91,102,104,106,109,112,124,126,130,131,132,136,139,140,146,148,152,153,154,155,157,159,164 +0401_00118 29,43,48,53,54,57,69,72,82,89,90,91,98,102,106,109,112,123,124,126,127,130,131,132,137,139,140,143,146,148,150,152,153,155,157,159,163,164,165 +0401_00119 53,54,72,82,89,90,91,109,123,131,132,136,139,140,146,152,153,154,155,157,159,164 +0401_00120 25,43,77,78,84,85,86,90,93,95,100,104,106,115,119,122,123,131,132,139,142,148,151,153,154,155,156,157,158,159,160,161,164 +0401_00121 84,113,127,131,133,135,139,143,151,152,156,157,158,161,162,163,164,165 +0401_00122 54,66,74,84,95,112,123,131,139,149,151,154,156,157,158,159,160,161,164 +0401_00123 54,84,90,95,104,111,114,123,131,139,151,154,155,156,157,158,159,160,161,164 +0401_00124 53,82,84,90,97,100,115,123,131,139,151,153,154,155,157,158,159,160,161,164 +0401_00125 54,84,90,95,104,111,114,123,131,139,151,154,155,156,157,158,159,160,161,164 +0401_00126 29,43,48,54,69,84,89,90,95,102,104,106,109,111,112,123,124,126,130,131,136,139,140,146,148,151,153,154,155,156,157,158,159,161,164 +0401_00127 49,65,75,85,93,97,98,121,122,123,137,148,154,157,158,159,160,161,162,163,164,165 +0401_00128 29,30,37,38,48,49,54,57,62,65,69,72,74,75,77,80,83,84,85,86,89,90,91,92,93,95,96,97,98,100,102,106,109,110,111,112,113,115,116,117,120,121,122,124,126,127,130,131,132,133,135,136,137,138,139,140,141,142,143,144,146,147,148,149,150,151,152,153,154,155,156,157,158,159,160,161,162,163,164,165 +0401_00129 29,43,48,53,54,57,69,72,83,89,90,91,96,102,106,109,112,123,124,126,127,130,131,132,137,139,140,143,146,148,150,152,153,155,157,159,164,165 +0401_00130 43,47,73,77,81,84,88,106,131,142,151,156,158,161 +0401_00131 19,53,54,57,72,83,89,90,91,96,98,105,109,120,123,127,131,132,137,139,140,143,146,150,152,153,157,159,163,164,165 +0401_00132 54,82,83,90,91,95,96,100,104,111,118,121,123,131,137,139,147,151,153,154,156,157,158,159,161,164,165 +0401_00133 54,82,83,90,91,95,96,100,104,111,118,121,123,131,137,139,147,151,153,154,156,157,158,159,161,164,165 +0401_00134 25,43,53,74,77,78,80,84,85,86,93,106,119,122,131,142,148,149,151,156,158,160,161 +0401_00135 29,43,48,53,69,72,82,89,90,91,102,106,109,112,124,126,130,131,132,138,139,140,146,148,152,153,155,157,159,164 +0401_00136 37,43,54,77,82,84,90,91,95,100,104,106,110,111,117,118,123,129,131,136,139,142,146,147,151,153,154,155,156,157,158,159,161,164 +0401_00137 53,65,77,79,83,96,97,104,111,120,121,123,131,132,137,139,142,151,154,155,156,157,159,161,162,164,165 +0401_00138 54,84,90,91,95,104,111,118,123,131,132,136,139,140,146,147,151,154,155,156,157,158,159,161,164 +0401_00139 54,84,90,91,95,104,111,118,123,131,132,136,139,140,146,147,151,154,155,156,157,158,159,161,164 +0401_00140 54,84,89,90,95,104,109,111,116,123,126,131,136,139,140,146,151,153,154,155,156,157,158,159,160,161,164 +0401_00141 53,54,57,72,82,89,90,91,98,104,109,127,129,131,132,137,138,139,140,143,146,150,152,153,155,157,159,163,164,165 +0401_00142 53,54,57,72,82,83,89,90,91,96,98,109,112,120,123,126,127,128,131,132,137,138,139,140,143,145,146,150,152,153,155,157,159,163,164,165 +0401_00143 53,54,57,72,82,89,90,92,95,97,98,104,109,110,112,117,123,127,131,132,133,136,137,139,140,143,146,150,151,152,153,154,155,156,157,158,159,160,161,163,164,165 +0401_00144 53,54,57,72,82,89,90,91,98,109,120,123,126,127,131,132,137,138,139,140,143,145,146,150,152,153,155,157,159,163,164,165 +0401_00145 30,49,74,85,86,89,93,95,100,108,112,115,122,123,126,132,136,140,141,146,148,149,152,153,154,155,157,158,159,160,161,164 +0401_00146 65,98,121,123,137,139,154,157,159,161,162,163,164,165 +0401_00147 29,38,43,48,53,54,57,62,65,69,72,75,77,79,80,83,84,85,89,90,91,92,95,96,97,102,106,109,110,112,117,120,121,122,124,126,127,130,131,132,133,135,136,137,139,140,142,143,144,146,148,150,151,152,153,154,155,156,157,158,159,161,162,164,165 +0401_00148 53,54,57,72,82,89,90,91,92,95,97,98,109,110,117,123,127,131,132,133,137,139,140,143,146,150,151,152,153,154,155,156,157,158,159,160,161,163,164,165 +0401_00149 53,54,57,72,82,89,90,91,92,95,97,98,109,110,117,123,127,131,132,133,137,139,140,143,146,150,151,152,153,154,155,156,157,158,159,160,161,163,164,165 +0401_00150 53,54,57,72,82,89,90,91,92,95,97,98,109,110,117,123,127,131,132,133,137,139,140,143,146,150,151,152,153,154,155,156,157,158,159,160,161,163,164,165 +0401_00151 29,37,38,43,48,57,62,65,69,72,75,77,80,83,84,85,89,90,92,96,97,98,102,104,106,109,110,111,112,113,117,120,121,122,124,126,127,128,129,130,131,132,133,135,136,137,139,140,142,143,144,146,148,150,151,152,153,154,155,156,157,158,159,161,162,163,164,165 +0401_00152 38,54,65,77,79,80,83,84,96,98,105,120,121,131,133,135,137,142,151,156,158,161,162,163,165 +0401_00153 53,54,82,84,88,90,91,95,104,111,123,131,139,147,151,153,154,155,156,157,158,159,161,164 +0401_00154 53,54,80,84,90,92,95,97,104,108,110,111,117,123,131,132,136,139,140,142,146,151,154,155,156,157,158,159,160,161,164 +0401_00155 62,65,75,80,83,85,86,93,96,98,100,108,111,115,116,118,120,121,122,137,142,147,148,150,153,156,158,160,161,162,163,165 +0401_00156 29,48,49,54,57,62,65,69,72,75,80,83,84,85,89,90,91,92,95,96,97,98,102,106,109,110,112,117,120,121,122,124,126,127,130,131,132,133,136,137,139,140,142,143,146,148,150,151,152,153,154,155,156,157,158,159,161,162,163,164,165 +0401_00157 37,38,43,65,77,80,84,97,98,106,110,113,117,120,121,127,131,133,135,137,142,143,144,150,151,154,156,158,160,161,162,163,164,165 +0401_00158 29,37,38,48,57,62,65,69,72,75,77,80,82,83,84,85,89,92,95,96,97,98,101,102,105,106,109,110,112,113,117,120,121,122,124,127,130,131,132,133,135,136,137,139,140,142,143,144,146,148,150,151,152,153,154,155,156,157,158,159,161,162,163,164,165 +0401_00159 38,54,65,75,77,78,79,80,83,85,93,96,98,105,119,120,121,122,131,133,135,137,142,148,151,156,158,160,161,162,163,165 +0401_00160 37,38,53,54,57,62,65,72,75,77,80,82,83,84,85,89,90,91,92,95,96,97,98,106,109,110,113,117,120,121,122,127,131,132,133,135,137,139,140,142,143,144,146,148,150,151,152,153,154,155,156,157,158,159,161,162,163,164,165 +0401_00161 25,29,43,48,53,69,77,78,84,85,86,90,93,94,95,97,100,102,104,106,112,115,117,119,122,123,124,130,131,132,136,139,140,142,146,148,151,153,154,155,156,157,158,159,160,161,164 +0401_00162 30,49,74,85,86,93,95,100,108,109,111,112,115,116,122,123,126,132,138,141,147,148,149,153,154,155,157,158,159,160,161,164 +0401_00163 54,82,84,90,91,92,95,100,104,108,110,111,117,118,123,129,131,136,139,142,146,147,151,153,154,155,156,157,158,159,160,161,164 +0401_00164 36,81,83,84,88,90,91,95,96,104,111,127,133,137,143,147,150,151,153,154,156,158,161,164,165 +0401_00165 25,43,77,78,84,90,91,100,104,106,111,118,119,123,131,132,139,142,147,151,153,154,155,156,157,158,159,161,164 +0401_00166 29,37,38,43,48,57,62,65,69,72,75,77,80,82,83,84,85,89,91,92,95,96,97,98,102,106,109,110,112,113,117,120,121,122,124,126,127,130,131,132,133,135,136,137,139,140,142,143,144,146,148,150,151,152,153,154,155,156,157,158,159,161,162,163,164,165 +0401_00167 54,84,86,88,90,91,95,104,111,123,131,132,136,138,139,140,146,151,153,154,155,156,157,158,159,161,164 +0401_00168 37,38,53,57,62,65,72,75,77,80,82,83,84,85,89,90,91,92,96,97,98,104,106,109,110,111,113,117,120,121,122,127,128,129,131,132,133,135,137,139,140,142,143,144,146,148,150,151,152,153,154,155,156,157,158,159,161,162,163,164,165 +0401_00169 65,82,89,91,95,97,98,109,113,121,127,131,137,139,143,144,146,150,152,153,154,155,156,157,159,160,161,162,163,164,165 +0401_00170 54,72,82,84,93,95,100,104,113,126,127,131,132,139,143,144,146,150,151,152,153,155,157,158,159,160,161,162,163,164,165 +0401_00171 54,72,82,86,93,95,100,104,113,115,127,131,132,139,143,144,146,150,151,152,153,155,157,158,159,160,161,162,163,164,165 +0401_00172 53,54,66,72,89,90,91,104,112,123,127,131,132,139,140,143,146,150,152,154,157,159,163,164,165 +0401_00173 37,43,53,54,77,80,89,90,91,92,95,97,98,104,106,110,111,117,120,121,123,127,131,132,136,137,139,140,142,143,146,151,154,156,157,158,159,161,163,164,165 +0401_00174 82,84,90,91,92,100,104,108,110,111,116,117,118,129,131,138,142,147,151,153,154,155,156,158,160,161,164 +0401_00175 54,82,95,100,104,110,117,123,131,132,136,139,146,151,153,154,155,157,158,159,161,164 +0401_00176 54,82,90,91,95,98,100,104,111,118,121,123,129,131,137,139,147,151,153,154,156,157,158,159,161,163,164,165 +0401_00177 82,84,90,91,100,104,111,118,123,129,131,132,139,147,151,153,154,155,157,158,159,161,164 +0401_00178 65,77,79,83,96,99,120,121,123,131,137,139,142,151,154,156,157,159,161,162,164,165 +0401_00179 54,82,84,95,100,104,113,127,131,132,139,143,151,152,153,155,157,158,159,161,162,163,164,165 +0401_00180 37,43,53,54,65,77,80,89,92,95,97,98,106,110,113,117,120,121,123,127,131,136,137,139,140,142,143,146,151,154,156,157,159,161,162,163,164,165 +0401_00181 53,84,89,113,123,127,131,133,135,139,143,144,146,150,151,152,154,156,157,158,159,161,162,163,164,165 +0401_00182 54,82,86,93,95,100,104,113,115,127,131,132,139,143,151,152,153,155,157,158,159,160,161,162,163,164,165 +0401_00183 54,82,92,95,100,104,110,116,117,123,131,132,136,139,146,151,153,154,155,156,157,158,159,160,161,164 +0401_00184 39,40,48,51,55,58,59,60,61,64,67,69,73,81,88,102,106,112,113,124,127,130,131,136,139,140,143,146,148,152,157,159,162,163,164,165 +0401_00185 37,43,53,65,77,80,89,92,97,98,106,110,113,117,120,121,127,131,136,137,142,143,151,154,156,159,161,162,163,164,165 +0401_00186 37,43,53,77,80,82,89,90,91,92,97,98,100,104,106,110,111,117,120,121,127,131,132,136,137,142,143,147,151,153,154,156,158,159,161,163,164,165 +0401_00187 25,29,38,43,48,53,54,57,62,65,69,72,75,77,79,80,82,83,84,85,89,90,91,92,95,96,97,98,102,105,106,109,110,112,113,117,120,121,122,123,124,126,127,130,131,132,133,135,136,137,138,139,140,142,143,145,146,148,150,151,152,153,154,155,156,157,158,159,161,162,163,164,165 +0401_00188 65,97,98,121,123,137,139,154,157,159,161,162,163,164,165 +0401_00189 65,95,98,121,123,137,139,154,156,157,159,161,162,163,164,165 +0401_00190 54,84,86,88,90,91,93,95,104,111,115,116,123,131,139,147,151,153,154,155,156,157,158,159,160,161,164 +0401_00191 54,84,95,113,123,127,131,133,135,139,143,144,146,150,151,152,154,156,157,158,159,161,162,163,164,165 +0401_00192 54,84,86,88,90,91,93,95,104,111,115,116,123,131,139,147,151,153,154,155,156,157,158,159,160,161,164 +0401_00193 53,54,90,92,95,97,104,108,110,111,117,123,131,132,136,139,140,146,151,154,155,156,157,158,159,160,161,164 +0401_00194 29,38,43,48,54,57,62,65,69,72,75,77,79,80,83,85,89,90,91,92,95,96,97,98,102,105,106,109,110,112,113,117,120,121,122,124,126,127,130,131,132,133,136,137,139,140,142,143,146,148,150,151,152,153,154,155,156,157,158,159,161,162,163,164,165 +0401_00195 65,80,84,92,97,98,110,117,121,137,142,151,154,156,158,161,162,163,164,165 +0401_00196 54,72,84,90,91,95,104,111,113,123,127,131,139,140,143,144,146,150,151,152,154,155,156,157,158,159,161,162,163,164,165 +0401_00197 53,89,91,104,123,131,132,136,139,140,146,152,154,155,157,159,164 +0401_00198 53,84,97,113,123,127,131,133,135,139,143,146,151,152,154,156,157,158,159,161,162,163,164,165 +0401_00199 54,84,95,113,127,131,133,135,139,143,144,150,151,152,156,157,158,161,162,163,164,165 +0401_00200 90,104,123,131,132,136,139,140,146,147,154,155,157,159,164 +0401_00201 54,84,90,91,95,97,104,109,111,118,123,126,128,129,131,132,136,139,140,146,147,151,153,154,155,156,157,158,159,161,164 +0401_00202 38,54,65,77,79,80,83,92,95,96,97,98,105,110,113,117,120,121,127,131,137,142,143,151,154,156,161,162,163,164,165 +0401_00203 29,37,43,48,57,62,65,69,72,75,77,80,83,85,89,90,91,92,96,97,98,102,104,106,109,110,111,112,113,117,120,121,122,124,126,127,128,129,130,131,132,133,136,137,139,140,142,143,144,146,148,150,151,152,153,154,155,156,157,158,159,161,162,163,164,165 +0401_00204 65,95,97,98,121,123,131,136,137,139,140,144,146,150,154,156,157,159,161,162,163,164,165 +0401_00205 53,54,66,72,89,90,91,104,112,123,131,132,136,139,140,146,152,154,155,157,159,164 +0401_00206 29,37,38,43,48,53,54,57,62,65,69,72,75,77,79,80,83,85,89,90,91,92,95,96,97,98,102,105,106,109,110,112,113,117,120,121,122,124,126,127,130,131,132,133,136,137,139,140,142,143,146,148,150,151,152,153,154,155,156,157,158,159,161,162,163,164,165 +0401_00207 53,65,82,89,90,91,95,97,98,108,109,113,121,127,129,131,137,138,139,143,144,146,150,152,153,155,156,157,159,160,161,162,163,164,165 +0401_00208 37,43,53,65,77,80,89,92,97,98,106,110,113,117,120,121,123,127,131,136,137,139,140,142,143,144,146,150,151,154,156,157,159,161,162,163,164,165 +0401_00209 53,54,84,89,95,113,123,127,131,133,135,139,143,144,146,150,151,152,154,156,157,158,159,161,162,163,164,165 +0401_00210 53,54,57,72,82,89,90,91,92,95,97,98,109,110,117,123,126,127,131,132,133,136,137,139,140,143,146,149,150,151,152,153,154,155,156,157,158,159,160,161,163,164,165 +0401_00211 29,38,43,48,57,62,65,69,72,75,77,79,80,83,84,85,89,90,92,96,97,98,102,104,105,106,109,110,111,112,117,120,121,122,124,126,127,128,129,130,131,132,133,135,137,139,140,142,143,146,148,150,151,152,153,155,156,157,158,159,161,162,163,164,165 +0401_00212 54,83,90,91,92,95,96,104,110,111,117,121,123,127,131,132,136,137,139,143,146,147,151,154,156,157,158,159,161,164,165 +0401_00213 54,83,90,91,92,95,96,104,110,111,117,121,123,127,131,132,136,137,139,143,146,147,151,154,156,157,158,159,161,164,165 +0401_00214 54,83,90,91,92,95,96,104,110,111,117,121,123,127,131,132,136,137,139,143,146,147,151,154,156,157,158,159,161,164,165 +0401_00215 99,123,131,136,139,140,146,154,157,159,164 +0401_00216 54,84,90,91,95,97,104,111,113,123,127,131,132,133,135,136,139,140,142,143,144,146,150,151,152,154,155,156,157,158,159,161,162,163,164,165 +0401_00217 38,53,54,57,62,65,72,75,77,79,80,82,83,84,85,89,90,91,92,95,96,97,109,110,117,120,121,122,127,131,132,133,135,137,139,140,142,143,144,146,148,150,151,152,153,154,155,156,157,158,159,161,162,164,165 +0401_00218 54,79,82,84,90,91,92,95,100,104,110,111,114,117,123,128,131,132,136,139,140,142,146,147,151,153,154,155,156,157,158,159,160,161,164 +0401_00219 54,72,82,91,98,100,104,105,108,111,113,116,121,127,131,137,139,143,144,145,147,150,151,152,153,156,157,158,159,160,161,162,163,164,165 +0401_00220 37,75,77,79,83,85,86,89,90,92,93,95,96,97,100,104,106,110,111,115,117,120,121,122,127,132,136,137,142,143,148,150,151,153,154,156,158,159,160,161,164,165 +0401_00221 54,90,91,92,95,104,108,110,111,117,123,131,132,136,139,140,146,147,151,154,155,156,157,158,159,160,161,164 +0401_00222 54,84,90,95,104,111,113,123,127,131,139,143,146,151,152,154,155,156,157,158,159,161,162,163,164,165 +0401_00223 82,84,100,104,111,113,127,131,139,143,147,151,152,153,155,157,158,161,162,163,164,165 +0401_00224 37,53,54,57,62,65,72,75,77,80,82,83,85,89,90,91,92,95,96,97,98,106,109,110,113,117,120,121,122,127,131,132,133,136,137,139,140,142,143,144,146,148,150,151,152,153,154,155,156,157,158,159,161,162,163,164,165 +0401_00225 29,38,48,57,62,65,69,72,75,77,79,80,82,83,84,85,89,92,95,96,97,98,101,102,105,106,109,110,112,117,120,121,122,124,127,130,131,132,133,135,137,139,140,142,143,146,148,151,152,153,155,156,157,158,159,161,162,163,164,165 +0401_00226 62,65,75,80,83,85,92,93,96,98,108,110,111,116,117,120,121,122,127,132,137,142,143,147,148,150,154,156,158,160,161,162,163,164,165 +0401_00227 38,54,57,62,65,72,75,77,79,80,83,84,85,86,88,89,90,91,92,95,96,97,98,104,105,110,111,117,120,121,122,123,127,129,131,132,133,135,137,138,139,140,142,143,146,147,148,150,151,152,153,154,155,156,157,158,159,161,162,163,164,165 +0401_00228 54,82,92,95,100,104,108,110,111,114,117,123,129,131,132,136,139,146,151,153,154,155,156,157,158,159,160,161,164 +0401_00229 53,54,65,75,77,79,80,83,84,85,90,91,92,95,96,100,104,110,111,117,118,120,121,122,127,128,131,132,136,137,140,142,143,146,147,148,150,151,153,154,155,156,158,159,161,162,164,165 +0401_00230 54,65,80,82,92,95,97,98,100,104,110,117,121,123,131,132,136,137,139,142,146,151,153,154,155,156,157,158,159,161,162,163,164,165 +0401_00231 25,38,43,65,77,79,80,84,92,95,97,98,105,106,110,113,117,120,121,125,127,131,133,135,137,142,143,145,151,154,156,158,161,162,163,164,165 +0401_00232 74,85,86,93,100,111,113,115,116,122,127,139,143,147,148,149,152,153,155,157,158,160,161,162,163,164,165 +0401_00233 30,49,74,85,86,89,93,95,100,108,112,114,115,122,123,126,128,132,136,140,141,146,148,149,152,153,154,155,157,158,159,160,161,164 +0401_00234 54,84,90,91,95,114,115,123,131,139,149,151,154,155,156,157,158,159,160,161,164 +0401_00235 54,84,90,91,95,114,115,123,131,139,149,151,154,155,156,157,158,159,160,161,164 +0401_00236 82,86,93,100,104,111,113,115,116,127,131,139,143,147,151,152,153,155,157,158,160,161,162,163,164,165 +0401_00237 29,37,43,48,57,62,65,69,72,75,77,80,83,85,89,90,91,92,96,97,98,102,104,106,109,110,111,112,113,117,120,121,122,124,126,127,128,129,130,131,132,133,136,137,139,140,142,143,144,146,148,150,151,152,153,154,155,156,157,158,159,160,161,162,163,164,165 +0401_00238 54,92,95,110,117,123,131,136,139,146,149,151,154,156,157,158,159,160,161,164 +0401_00239 65,82,83,84,90,91,96,100,104,105,111,113,121,127,131,137,139,142,143,147,151,152,153,155,156,157,158,161,162,163,164,165 +0401_00240 38,65,77,79,80,83,96,98,105,120,121,137,142,151,156,161,162,163,165 +0401_00241 65,80,92,93,97,98,110,117,121,137,142,151,154,156,158,160,161,162,163,164,165 +0401_00242 38,53,54,57,62,65,72,75,77,79,80,82,83,84,85,89,90,91,92,95,96,97,98,105,109,110,117,120,121,122,127,131,132,133,135,137,139,140,142,143,146,148,150,151,152,153,155,156,157,158,159,161,162,163,164,165 +0401_00243 39,40,48,51,53,55,58,59,60,61,64,67,69,73,81,84,88,97,102,106,112,124,130,131,133,135,136,139,144,146,148,150,151,156,158,159,161,162,163,164,165 +0401_00244 25,38,43,53,65,75,77,79,80,82,83,84,85,89,90,91,92,95,96,97,98,100,105,106,109,110,111,113,117,120,121,122,127,129,131,133,135,137,138,139,142,143,146,147,148,151,153,154,155,156,157,158,159,161,162,163,164,165 +0401_00245 54,74,84,90,95,104,111,115,123,131,139,149,151,154,155,156,157,158,159,160,161,164 +0401_00246 38,53,54,57,62,65,72,75,77,79,80,82,83,85,89,90,91,92,95,96,97,98,105,109,110,113,117,120,121,122,127,131,132,133,137,139,140,142,143,146,148,150,151,152,153,154,155,156,157,158,159,161,162,163,164,165 +0401_00247 37,53,57,62,65,72,75,77,80,82,83,85,89,90,91,92,96,97,98,104,106,109,110,111,113,117,120,121,122,127,128,129,131,132,133,136,137,139,140,142,143,144,146,148,150,151,152,153,154,155,156,157,158,159,161,162,163,164,165 +0401_00248 53,54,72,89,90,104,123,131,132,136,139,140,146,152,154,155,157,159,164 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29,38,48,57,62,65,69,72,75,77,79,80,83,84,85,89,90,91,92,95,96,97,98,102,105,106,109,110,112,117,120,121,122,124,127,130,131,132,133,135,137,139,140,142,143,145,146,148,150,151,152,153,156,157,158,159,161,162,163,164,165 +0401_00258 53,66,89,91,104,112,115,123,131,132,136,139,140,146,152,154,155,157,159,160,164 +0401_00259 54,72,90,91,104,118,123,131,132,136,139,140,146,147,152,154,155,157,159,164 +0401_00260 53,54,72,89,113,123,127,131,139,140,143,144,146,150,152,154,157,159,162,163,164,165 +0401_00261 65,98,105,121,123,125,137,139,145,154,156,157,159,161,162,163,164,165 +0401_00262 72,82,84,93,100,104,111,113,126,127,131,139,143,144,147,150,151,152,153,155,157,158,159,160,161,162,163,164,165 +0401_00263 54,65,83,84,90,91,95,96,104,105,111,113,121,123,127,131,137,139,142,143,146,151,152,154,155,156,157,158,159,161,162,163,164,165 +0401_00264 25,29,38,43,48,57,62,65,69,72,75,77,79,80,83,84,85,89,90,91,92,95,96,97,98,102,105,106,109,110,112,113,117,120,121,122,124,127,130,131,132,133,135,136,137,139,140,142,143,145,146,148,150,151,152,153,154,156,157,158,159,161,162,163,164,165 +0401_00265 82,90,91,92,100,104,108,110,111,116,117,118,123,131,132,136,139,146,147,151,153,154,155,156,157,158,159,160,161,164 +0401_00266 53,65,82,89,91,95,97,98,109,113,121,123,127,131,137,139,140,143,144,146,150,152,153,154,155,156,157,159,160,161,162,163,164,165 +0401_00267 65,92,98,110,113,117,121,127,137,143,151,154,156,161,162,163,164,165 +0401_00268 82,84,100,151,153,155,158,161,162,163,165 +0401_00269 53,65,92,97,98,110,113,117,121,123,127,131,136,137,139,143,146,151,154,156,157,159,161,162,163,164,165 +0401_00270 99,154,162,163,164,165 +0401_00271 57,66,89,90,98,104,109,112,115,116,123,127,129,132,137,139,143,146,147,152,153,154,157,159,160,163,164,165 +0401_00272 57,66,89,90,98,104,109,112,115,116,123,127,129,132,137,139,143,146,147,152,153,154,157,159,160,163,164,165 +0401_00273 37,38,43,53,65,75,77,79,80,83,85,89,92,93,95,96,97,98,105,106,110,113,117,120,121,122,127,131,136,137,142,143,148,151,154,156,158,159,160,161,162,163,164,165 +0401_00274 53,54,72,89,113,127,131,139,143,144,146,150,152,157,159,162,163,164,165 +0401_00275 53,89,123,131,136,139,140,146,154,157,159,160,164 +0401_00276 54,82,84,95,100,104,131,132,139,151,152,153,155,157,158,161,162,163,164,165 +0401_00277 37,38,43,53,54,57,62,65,72,75,77,79,80,82,83,85,89,90,91,92,95,96,97,98,105,106,109,110,113,117,120,121,122,127,131,132,133,136,137,139,140,142,143,146,148,150,151,152,153,154,155,156,157,158,159,161,162,163,164,165 +0401_00278 53,89,113,123,127,131,139,143,144,146,150,152,154,157,159,162,163,164,165 +0401_00279 79,82,84,85,86,91,92,100,104,108,110,111,114,116,117,122,129,131,133,135,138,142,147,148,149,151,153,154,155,156,158,160,161,162,163,164,165 +0401_00280 37,38,54,65,75,77,79,80,83,85,89,92,93,95,96,97,98,105,106,110,113,117,120,121,122,127,131,136,137,142,143,144,148,150,151,154,156,158,159,160,161,162,163,164,165 +0401_00281 32,33,51,55,58,59,60,61,64,67,69,73,75,79,81,82,83,84,85,86,88,89,90,91,92,93,94,96,97,100,102,106,108,110,111,112,113,114,116,117,118,121,122,124,126,127,128,129,130,131,136,137,138,140,142,143,144,146,147,148,149,150,151,152,153,154,155,156,157,158,159,160,161,162,163,164,165 +0401_00282 33,36,39,40,48,55,57,58,60,61,67,69,73,76,88,89,92,94,97,98,99,102,106,110,112,117,120,121,124,127,130,136,137,140,143,146,148,151,152,154,156,157,158,159,160,161,163,164,165 +0401_00283 38,54,57,62,65,72,75,77,79,80,83,84,85,89,92,95,96,97,98,105,110,117,120,121,122,127,131,133,135,137,139,142,143,146,148,150,151,152,156,157,158,159,160,161,162,163,164,165 +0401_00284 54,84,90,91,95,97,104,111,123,131,132,133,135,136,139,142,144,146,150,151,152,154,155,156,157,158,159,161,162,163,164,165 +0401_00285 21,24,38,43,45,49,56,57,63,70,71,74,76,77,79,82,83,85,86,88,90,91,93,94,95,96,97,99,100,102,104,108,111,115,119,122,124,128,129,130,131,132,137,138,141,142,146,147,148,149,151,152,153,155,156,158,159,160,161,162,164,165 +0401_00286 90,91,104,113,123,127,131,132,139,140,143,144,146,150,152,154,155,157,159,162,163,164,165 +0401_00287 53,54,66,74,82,89,90,95,100,104,109,112,113,116,127,131,132,138,139,141,143,144,146,149,150,151,152,153,155,156,157,158,159,160,161,162,163,164,165 +0401_00288 54,72,74,82,84,90,92,95,97,100,104,109,110,111,113,116,117,126,127,131,132,138,139,142,143,146,149,151,152,153,154,155,156,157,158,159,160,161,162,163,164,165 +0401_00289 37,53,57,62,65,72,75,77,80,82,83,85,89,90,91,92,96,97,98,104,106,109,110,111,113,117,120,121,122,127,128,129,131,132,133,136,137,139,140,142,143,144,146,148,150,151,152,153,154,155,156,157,158,159,160,161,162,163,164,165 +0401_00290 54,82,90,92,95,100,104,110,111,117,123,128,129,131,132,136,139,146,147,151,153,154,155,156,157,158,159,161,162,163,164,165 +0401_00291 38,53,54,57,62,65,72,75,77,78,79,80,82,83,85,89,90,91,92,93,95,96,97,98,105,109,110,117,119,120,121,122,127,131,132,133,135,137,139,140,142,143,144,146,148,150,151,152,153,155,156,157,158,159,160,161,162,163,164,165 +0401_00292 29,43,48,53,69,72,82,89,90,91,102,106,109,112,123,124,126,130,131,132,136,139,140,146,148,152,153,154,155,157,159,164 +0401_00293 54,82,90,92,95,100,104,110,111,114,115,117,123,128,129,131,132,136,139,146,147,151,153,154,155,156,157,158,159,160,161,164 +0401_00294 54,65,79,83,84,90,91,92,95,96,104,105,110,111,117,121,131,137,142,151,154,155,156,158,161,162,163,164,165 +0401_00295 57,72,82,83,96,109,123,131,132,137,139,140,146,152,153,154,155,157,159,162,164,165 +0401_00296 84,123,131,133,135,139,151,154,156,157,158,159,161,162,163,164,165 +0401_00297 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54,84,89,93,95,113,126,127,131,139,141,143,144,146,149,150,151,152,156,157,158,159,160,161,162,163,164,165 +0401_00359 54,65,95,97,98,105,113,121,123,125,127,131,136,137,139,140,143,145,146,151,152,154,156,157,159,161,162,163,164,165 +0401_00360 54,72,99,113,123,127,131,139,140,143,144,146,150,152,154,157,159,162,163,164,165 +0401_00361 39,40,48,51,55,58,59,60,61,64,67,69,73,81,88,102,106,112,124,130,136,139,146,148,159,160,162,163,164,165 +0401_00362 1,54,82,92,95,100,104,110,117,123,131,132,136,139,144,146,150,151,153,154,155,156,157,158,159,161,162,163,164,165 +0401_00363 65,93,97,98,121,123,126,137,154,157,159,160,161,162,163,164,165 +0401_00364 54,75,79,82,83,84,85,90,91,92,95,96,100,104,110,111,117,118,121,122,123,128,129,131,136,137,138,139,140,142,146,147,148,150,151,153,154,155,156,157,158,159,161,162,163,164,165 +0401_00365 65,95,98,105,121,123,125,137,139,145,154,156,157,159,161,162,163,164,165 +0401_00366 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24,45,49,50,56,62,63,70,71,76,93,94,97,98,99,102,119,121,122,123,124,126,130,133,135,136,137,140,141,142,144,145,146,148,149,150,151,154,156,157,158,159,160,161,162,163,164,165 +0401_00515 26,50,66,72,76,82,91,96,99,104,105,108,109,112,115,116,118,127,128,129,131,132,136,139,140,143,145,146,147,149,150,152,153,154,155,157,159,160,163,164,165 +0401_00516 26,50,53,66,72,76,82,89,90,91,96,99,104,105,108,109,112,115,116,118,127,128,129,131,132,136,139,140,143,145,146,147,149,150,152,153,154,155,157,159,160,163,164,165 +0401_00517 26,50,66,72,76,89,90,91,96,99,104,105,108,109,112,115,116,118,123,126,127,128,129,131,132,136,139,140,141,143,145,146,147,149,150,152,153,154,155,157,159,160,163,164,165 +0401_00518 53,89,113,123,127,131,139,143,144,146,150,152,154,157,159,160,162,163,164,165 +0401_00519 57,62,89,93,98,105,113,125,126,127,137,139,140,143,144,145,146,150,152,154,157,159,160,162,163,164,165 +0401_00520 105,113,123,125,126,127,136,140,141,143,144,145,146,149,150,152,154,157,159,160,162,163,164,165 +0401_00521 123,125,136,139,145,146,152,154,157,159,160,162,163,164,165 +0401_00522 66,90,91,96,104,105,108,112,115,116,118,123,127,128,129,131,132,139,140,141,143,145,146,147,149,150,152,154,155,157,159,160,163,164,165 +0401_00523 50,74,76,85,86,93,95,99,100,109,111,113,114,115,116,122,125,126,127,132,138,141,143,145,147,148,149,152,153,155,157,158,160,161,162,163,164,165 +0401_00524 30,49,74,85,86,89,93,95,100,108,112,114,115,116,118,122,123,126,128,129,132,136,140,141,146,147,148,149,152,153,154,155,157,158,159,160,161,164 +0401_00525 90,91,104,118,123,129,132,139,147,154,155,157,159,162,163,164,165 +0401_00526 53,54,82,84,89,90,91,95,104,108,109,111,114,115,116,118,128,129,131,132,139,147,151,152,153,155,156,157,158,159,160,161,164 +0401_00527 82,90,91,104,109,118,123,128,129,131,132,139,146,147,153,154,155,157,159,164 +0401_00528 38,52,62,65,69,70,74,77,79,80,83,85,91,92,94,95,96,100,108,110,111,114,115,116,117,118,120,121,122,123,124,125,128,129,130,131,132,136,137,139,141,142,144,145,146,147,148,149,150,151,153,154,155,156,157,158,159,160,161,162,163,164,165 +0401_00529 26,50,57,66,76,83,96,99,105,108,112,115,116,118,123,127,128,129,132,136,137,143,145,146,147,149,152,154,157,159,160,163,164,165 +0401_00530 50,53,65,76,80,83,90,91,96,99,104,105,108,116,118,120,121,123,131,132,136,137,139,140,141,142,144,146,147,149,150,151,154,155,156,157,159,160,161,162,164,165 +0401_00531 90,91,108,114,115,118,123,128,129,139,147,149,154,155,157,159,160,164 +0401_00532 1,90,91,104,108,112,114,115,116,118,123,128,129,132,139,147,154,155,157,159,160,164 +0401_00533 54,66,82,90,91,92,95,96,100,104,105,108,110,111,112,115,116,117,118,123,127,128,129,131,132,136,139,140,141,143,145,146,147,149,150,151,152,153,154,155,156,157,158,159,160,161,163,164,165 diff --git a/processed_data/0401/0401_fingerprints_maccs_isomeric_success.tsv b/processed_data/0401/0401_fingerprints_maccs_isomeric_success.tsv new file mode 100644 index 000000000..b6c877f56 --- /dev/null +++ b/processed_data/0401/0401_fingerprints_maccs_isomeric_success.tsv @@ -0,0 +1,534 @@ +id bits.on +0401_00001 53,80,82,84,86,90,91,100,104,111,118,128,129,131,138,142,147,151,153,155,158,161 +0401_00002 53,80,82,84,86,90,100,104,111,118,128,129,131,138,142,147,151,153,155,158,161 +0401_00003 53,80,82,84,86,90,91,100,104,111,118,128,129,131,138,142,147,151,153,155,158,161 +0401_00004 53,80,82,84,86,90,91,92,100,104,108,110,111,116,117,118,128,129,131,138,142,147,151,153,154,155,156,158,160,161,164 +0401_00005 82,84,90,91,100,104,111,118,129,131,138,142,147,151,153,155,158,161 +0401_00006 82,84,90,91,100,104,111,118,128,129,131,138,142,147,151,153,155,158,161 +0401_00007 53,80,82,84,90,100,104,111,118,131,138,142,147,151,153,155,158,161 +0401_00008 53,65,77,79,80,82,83,84,90,96,100,104,111,120,121,131,137,142,147,151,153,155,156,158,161,162,165 +0401_00009 53,54,65,77,79,80,82,83,84,90,91,95,96,104,109,111,120,121,131,137,139,142,151,153,155,156,157,158,161,162,164,165 +0401_00010 65,75,77,79,80,82,83,84,85,93,96,100,104,108,111,116,120,121,122,137,142,144,147,148,150,151,153,155,156,158,160,161,162,165 +0401_00011 25,43,77,78,82,84,90,91,100,104,106,111,118,119,129,131,138,142,147,151,153,155,156,158,161 +0401_00012 54,82,84,90,91,95,100,104,111,123,129,131,132,139,142,146,147,151,152,153,154,155,156,157,158,159,161,164 +0401_00013 54,82,84,90,91,95,100,104,111,123,129,131,132,139,142,146,147,151,152,153,154,155,156,157,158,159,161,164 +0401_00014 54,82,84,90,91,95,100,104,111,118,123,129,131,139,142,147,151,153,154,155,156,157,158,159,161,164 +0401_00015 54,82,84,90,91,95,100,104,111,118,123,131,139,142,147,151,153,154,155,156,157,158,159,161,164 +0401_00016 54,82,84,90,91,95,100,104,111,118,123,131,139,142,147,151,153,154,155,156,157,158,159,161,164 +0401_00017 30,49,74,84,85,86,90,91,93,95,100,104,108,111,112,115,116,118,122,123,129,141,142,147,148,149,151,153,154,155,156,157,158,159,160,161,164 +0401_00018 53,54,79,82,84,90,95,97,100,104,111,123,131,139,142,151,153,154,155,156,157,158,159,161,164 +0401_00019 53,54,65,77,79,80,83,84,90,95,96,104,111,120,121,123,131,137,139,142,151,154,155,156,157,158,159,161,162,164,165 +0401_00020 53,54,65,77,79,80,82,83,84,90,92,95,96,97,100,104,110,111,117,120,121,123,128,131,132,136,137,139,142,146,147,151,153,154,155,156,157,158,159,161,162,164,165 +0401_00021 54,65,75,77,79,80,83,84,85,90,93,95,96,104,111,116,120,121,122,123,131,137,139,142,144,148,150,151,154,155,156,157,158,159,160,161,162,164,165 +0401_00022 53,54,57,72,82,84,89,90,91,95,97,98,109,123,127,131,132,133,137,139,140,143,146,150,151,152,153,155,156,157,158,159,161,163,164,165 +0401_00023 53,54,57,72,82,84,89,90,91,95,97,98,109,123,127,131,132,133,137,139,140,143,146,150,151,152,153,155,156,157,158,159,161,163,164,165 +0401_00024 53,54,57,72,82,84,89,90,91,95,97,98,109,123,127,131,132,133,137,139,140,143,146,150,151,152,153,155,156,157,158,159,161,163,164,165 +0401_00025 25,43,54,77,78,84,90,91,95,100,104,106,111,118,119,123,131,139,142,147,151,153,154,155,156,157,158,159,161,164 +0401_00026 54,82,86,91,95,100,104,109,111,118,128,129,131,132,138,139,147,151,153,155,157,158,159,161,164 +0401_00027 54,84,90,91,95,104,111,118,123,131,136,139,140,142,146,147,151,154,155,156,157,158,159,161,164 +0401_00028 53,54,79,82,84,88,90,91,92,95,100,104,110,111,117,123,128,131,132,136,138,139,142,146,151,153,154,155,156,157,158,159,161,164 +0401_00029 54,79,82,84,91,92,95,100,104,110,111,117,123,129,131,132,136,138,139,142,146,151,153,154,155,156,157,158,159,161,164 +0401_00030 25,43,54,77,78,84,90,91,95,100,104,106,111,118,119,123,129,131,139,142,147,151,153,154,155,156,157,158,159,161,164 +0401_00031 53,65,82,84,90,91,95,97,98,100,108,109,113,121,127,129,131,137,138,139,142,143,144,150,151,152,153,155,156,157,158,159,160,161,162,163,164,165 +0401_00032 54,84,86,88,90,91,95,104,111,123,129,131,136,138,139,140,142,146,147,151,153,154,155,156,157,158,159,161,164 +0401_00033 29,43,48,53,54,57,69,72,84,89,90,91,95,97,98,102,106,109,112,123,124,126,127,130,131,132,133,137,139,140,143,146,148,150,151,152,153,155,156,157,158,159,161,163,164,165 +0401_00034 53,54,82,84,89,90,95,104,109,111,123,131,139,146,151,153,154,155,156,157,158,159,161,164 +0401_00035 30,49,74,82,85,86,93,95,100,104,109,111,112,115,116,122,132,138,139,141,147,148,149,153,155,157,158,160,161,164 +0401_00036 1,30,49,74,85,86,89,93,95,100,104,108,112,115,122,123,132,139,141,146,148,149,152,153,154,155,156,157,158,159,160,161,164 +0401_00037 13,24,30,49,71,74,85,86,93,94,102,112,122,124,141,148,149,158,160,161,164 +0401_00038 53,54,80,84,90,92,95,97,104,110,111,117,123,131,132,136,139,142,146,151,154,155,156,157,158,159,161,164 +0401_00039 32,33,51,54,58,60,61,67,69,73,84,86,88,90,91,93,94,95,102,104,111,112,115,116,117,119,123,124,130,131,132,136,139,142,146,147,148,151,153,154,155,156,157,158,159,160,161,164 +0401_00040 29,43,48,69,82,84,90,91,95,100,102,104,106,109,111,112,124,126,130,131,132,138,139,140,146,147,148,151,153,155,157,158,159,161,164 +0401_00041 14,54,67,84,88,90,95,104,111,123,124,129,131,136,138,139,140,142,146,151,153,154,155,156,157,158,159,161,164 +0401_00042 39,40,48,51,53,55,58,60,61,67,69,73,82,84,88,90,97,100,102,104,106,111,112,124,130,131,132,136,138,139,146,147,148,151,153,155,158,159,161,164 +0401_00043 53,54,72,82,84,89,90,91,95,97,104,109,123,131,132,139,140,146,151,152,153,154,155,156,157,158,159,161,164 +0401_00044 53,82,84,90,97,100,104,111,123,131,132,139,147,151,153,154,155,157,158,159,161,164 +0401_00045 29,43,48,53,69,82,84,90,97,100,102,104,106,111,112,124,130,131,132,138,139,146,147,148,151,153,155,158,159,161,164 +0401_00046 54,82,86,93,95,100,104,115,123,131,132,139,151,153,154,155,157,158,159,160,161,164 +0401_00047 54,84,95,123,131,139,151,154,156,157,158,159,160,161,164 +0401_00048 54,84,95,123,131,139,151,154,156,157,158,159,160,161,164 +0401_00049 49,65,75,80,84,85,92,93,97,98,110,117,121,122,137,142,148,151,154,156,158,160,161,162,163,164,165 +0401_00050 39,40,48,53,54,55,57,58,60,61,67,69,72,73,84,88,89,90,91,95,97,98,102,106,109,112,123,124,126,127,130,131,132,133,136,137,139,140,143,146,148,150,151,152,153,155,156,157,158,159,161,163,164,165 +0401_00051 82,84,90,91,100,104,111,118,123,131,132,139,147,151,153,154,155,157,158,159,161,164 +0401_00052 25,43,77,78,84,93,106,119,131,142,151,156,158,160,161 +0401_00053 30,49,74,85,86,89,93,95,100,104,108,112,115,122,123,132,139,141,146,148,149,152,153,154,155,157,158,159,160,161,164 +0401_00054 54,84,90,91,92,95,104,110,111,117,123,131,132,136,139,142,146,147,151,154,155,156,157,158,159,161,164 +0401_00055 53,54,84,90,95,97,104,111,123,131,132,136,139,140,146,151,154,155,156,157,158,159,161,164 +0401_00056 53,54,84,90,95,97,104,111,123,131,132,136,139,140,146,151,154,155,156,157,158,159,161,164 +0401_00057 25,43,77,78,84,90,95,100,104,106,119,123,131,132,139,142,151,153,154,155,156,157,158,159,161,164 +0401_00058 53,54,84,89,95,123,131,139,146,151,152,154,156,157,158,159,160,161,164 +0401_00059 53,54,82,84,90,91,95,97,104,109,111,123,131,132,139,146,147,151,153,154,155,156,157,158,159,161,164 +0401_00060 53,54,84,89,95,123,131,139,146,151,152,154,156,157,158,159,160,161,164 +0401_00061 82,84,90,91,95,100,104,123,129,131,132,136,139,146,147,151,152,153,154,155,157,158,159,161,164 +0401_00062 53,54,82,83,90,91,95,96,97,100,104,111,121,123,127,131,132,137,139,143,146,151,152,153,154,156,157,158,159,161,164,165 +0401_00063 53,54,82,83,90,91,95,96,97,100,104,111,121,123,127,131,132,137,139,143,146,151,152,153,154,156,157,158,159,161,164,165 +0401_00064 53,54,82,83,90,91,95,96,97,100,104,111,121,123,127,131,132,137,139,143,146,151,152,153,154,156,157,158,159,161,164,165 +0401_00065 53,54,82,83,90,91,95,96,97,100,104,111,121,123,127,131,132,137,139,143,146,151,152,153,154,156,157,158,159,161,164,165 +0401_00066 40,51,53,55,58,60,61,67,69,73,82,84,88,90,97,100,102,104,111,124,130,131,132,138,139,147,148,151,153,155,158,159,161,164 +0401_00067 29,30,43,48,49,69,74,85,86,90,91,93,95,100,102,106,109,111,112,115,116,122,124,126,130,131,132,138,139,140,141,146,147,148,149,153,155,157,158,159,160,161,164 +0401_00068 37,38,43,65,77,80,84,97,98,106,110,113,117,120,121,127,131,133,135,137,142,143,151,154,156,158,161,162,163,164,165 +0401_00069 53,54,72,89,127,131,139,140,143,146,150,152,157,159,163,164,165 +0401_00070 25,43,75,77,78,79,83,85,86,90,91,92,93,95,96,97,100,104,106,110,111,115,117,119,120,121,122,127,131,132,133,137,142,143,148,150,151,153,154,156,158,160,161,164,165 +0401_00071 53,54,57,72,82,89,90,91,98,109,123,127,131,132,137,139,140,143,146,150,152,153,155,157,159,163,164,165 +0401_00072 53,54,57,72,82,89,90,91,98,104,109,112,123,127,129,131,132,137,138,139,140,143,146,150,152,153,155,157,159,163,164,165 +0401_00073 53,54,57,72,82,89,90,91,98,104,109,112,123,127,129,131,132,137,138,139,140,143,146,150,152,153,155,157,159,163,164,165 +0401_00074 53,54,57,72,82,89,90,91,98,109,123,127,131,132,137,139,140,143,146,150,152,153,155,157,159,163,164,165 +0401_00075 29,36,38,43,47,48,49,65,69,75,77,80,81,83,84,85,88,90,91,96,98,100,102,106,108,109,112,116,120,121,122,124,126,128,130,131,132,133,135,137,138,139,140,142,144,146,147,148,149,150,151,153,155,156,157,158,159,160,161,162,163,164,165 +0401_00076 74,85,86,93,95,100,104,115,122,123,132,139,148,149,153,154,155,157,158,159,160,161,164 +0401_00077 54,84,90,91,95,104,111,123,131,132,136,139,140,146,147,151,154,155,156,157,158,159,161,164 +0401_00078 53,54,90,93,95,97,104,111,116,123,131,132,136,139,140,146,151,154,155,156,157,158,159,160,161,164 +0401_00079 82,85,86,91,95,100,104,109,111,118,122,123,128,129,131,132,138,139,140,146,147,148,153,154,155,157,158,159,161,164 +0401_00080 29,30,48,49,54,72,74,82,85,86,89,90,93,95,100,102,104,106,109,111,112,115,116,122,124,126,128,130,131,132,138,139,140,141,146,147,148,149,152,153,155,157,158,159,160,161,164 +0401_00081 53,54,57,72,89,98,123,127,131,137,139,140,143,146,150,152,157,159,160,163,164,165 +0401_00082 53,54,72,89,131,139,140,146,152,154,157,159,160,164 +0401_00083 1,53,54,57,72,82,89,90,91,98,109,112,123,127,131,132,137,138,139,140,143,146,150,152,153,155,157,159,163,164,165 +0401_00084 37,43,54,77,82,84,90,91,95,100,104,106,110,111,117,118,123,131,136,139,142,146,147,151,153,154,155,156,157,158,159,161,164 +0401_00085 22,54,66,84,90,95,104,111,112,123,131,133,139,151,154,156,157,158,159,161,164,165 +0401_00086 53,54,82,84,88,90,95,104,111,123,131,139,151,153,154,155,156,157,158,159,161,164 +0401_00087 53,54,72,82,89,90,91,104,109,131,132,138,139,140,146,152,153,155,157,159,164 +0401_00088 53,54,72,82,89,90,91,104,109,131,132,138,139,140,146,152,153,155,157,159,164 +0401_00089 39,40,48,51,53,54,55,58,60,61,67,69,73,84,88,90,95,97,102,104,106,111,112,123,124,130,131,132,136,139,140,146,148,151,153,154,155,156,157,158,159,161,164 +0401_00090 53,82,89,90,104,109,123,131,132,139,146,147,153,154,155,157,159,164 +0401_00091 53,54,84,89,95,123,131,136,139,140,146,151,154,156,157,158,159,161,164 +0401_00092 54,72,82,84,95,100,104,113,127,131,132,139,143,144,146,150,151,152,153,155,157,158,159,161,162,163,164,165 +0401_00093 37,38,43,53,54,77,80,84,95,97,106,110,117,123,131,136,139,140,142,146,151,154,156,157,158,159,161,164 +0401_00094 53,54,72,82,89,90,91,104,109,128,131,132,138,139,140,146,152,153,155,157,159,164 +0401_00095 53,54,72,82,89,90,91,104,109,128,131,132,138,139,140,146,152,153,155,157,159,164 +0401_00096 53,54,72,82,89,90,91,104,109,128,131,132,138,139,140,146,152,153,155,157,159,164 +0401_00097 53,54,57,72,82,83,89,90,91,96,98,109,112,120,123,126,127,128,131,132,137,138,139,140,143,146,150,152,153,155,157,159,163,164,165 +0401_00098 53,54,57,72,82,89,90,91,98,109,120,123,126,127,131,132,137,138,139,140,143,145,146,150,152,153,155,157,159,163,164,165 +0401_00099 53,54,57,72,82,83,89,90,91,96,98,104,109,112,120,123,126,127,128,131,132,137,138,139,140,143,146,150,152,153,155,157,159,163,164,165 +0401_00100 53,54,57,72,82,89,90,91,98,109,120,123,126,127,131,132,137,138,139,140,143,145,146,150,152,153,155,157,159,163,164,165 +0401_00101 53,54,57,72,82,89,90,91,98,109,120,123,126,127,131,132,137,138,139,140,143,145,146,150,152,153,155,157,159,163,164,165 +0401_00102 40,51,53,54,55,58,60,61,67,69,73,84,88,90,95,97,102,104,111,123,124,130,131,132,136,139,140,146,148,151,153,154,155,156,157,158,159,161,164 +0401_00103 25,43,77,78,84,90,91,95,97,104,106,111,119,123,131,132,136,139,140,142,146,151,154,155,156,157,158,159,161,164 +0401_00104 53,89,104,115,123,131,132,139,146,152,154,155,157,159,160,164 +0401_00105 53,54,57,72,82,89,90,91,98,109,123,127,131,132,137,139,140,143,146,150,152,153,154,155,157,159,163,164,165 +0401_00106 53,89,104,115,123,131,132,139,146,152,154,155,157,159,160,164 +0401_00107 53,54,57,72,82,83,89,91,96,104,109,123,127,131,132,137,139,140,143,146,150,152,153,154,155,157,159,164,165 +0401_00108 54,84,95,113,123,127,131,139,143,146,151,152,154,156,157,158,159,161,162,163,164,165 +0401_00109 53,54,72,82,89,90,91,104,109,129,131,132,138,139,140,146,152,153,155,157,159,164 +0401_00110 53,54,72,82,89,90,91,104,109,129,131,132,138,139,140,146,152,153,155,157,159,164 +0401_00111 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49,65,75,85,93,97,98,121,122,123,137,148,154,157,158,159,160,161,162,163,164,165 +0401_00128 29,30,37,38,48,49,54,57,62,65,69,72,74,75,77,80,83,84,85,86,89,90,91,92,93,95,96,97,98,100,102,106,109,110,111,112,113,115,116,117,120,121,122,124,126,127,130,131,132,133,135,136,137,138,139,140,141,142,143,144,146,147,148,149,150,151,152,153,154,155,156,157,158,159,160,161,162,163,164,165 +0401_00129 29,43,48,53,54,57,69,72,83,89,90,91,96,102,106,109,112,123,124,126,127,130,131,132,137,139,140,143,146,148,150,152,153,155,157,159,164,165 +0401_00130 43,47,73,77,81,84,88,106,131,142,151,156,158,161 +0401_00131 19,53,54,57,72,83,89,90,91,96,98,105,109,120,123,127,131,132,137,139,140,143,146,150,152,153,157,159,163,164,165 +0401_00132 54,82,83,90,91,95,96,100,104,111,118,121,123,131,137,139,147,151,153,154,156,157,158,159,161,164,165 +0401_00133 54,82,83,90,91,95,96,100,104,111,118,121,123,131,137,139,147,151,153,154,156,157,158,159,161,164,165 +0401_00134 25,43,53,74,77,78,80,84,85,86,93,106,119,122,131,142,148,149,151,156,158,160,161 +0401_00135 29,43,48,53,69,72,82,89,90,91,102,106,109,112,124,126,130,131,132,138,139,140,146,148,152,153,155,157,159,164 +0401_00136 37,43,54,77,82,84,90,91,95,100,104,106,110,111,117,118,123,129,131,136,139,142,146,147,151,153,154,155,156,157,158,159,161,164 +0401_00137 53,65,77,79,83,96,97,104,111,120,121,123,131,132,137,139,142,151,154,155,156,157,159,161,162,164,165 +0401_00138 54,84,90,91,95,104,111,118,123,131,132,136,139,140,146,147,151,154,155,156,157,158,159,161,164 +0401_00139 54,84,90,91,95,104,111,118,123,131,132,136,139,140,146,147,151,154,155,156,157,158,159,161,164 +0401_00140 54,84,89,90,95,104,109,111,116,123,126,131,136,139,140,146,151,153,154,155,156,157,158,159,160,161,164 +0401_00141 53,54,57,72,82,89,90,91,98,104,109,127,129,131,132,137,138,139,140,143,146,150,152,153,155,157,159,163,164,165 +0401_00142 53,54,57,72,82,83,89,90,91,96,98,109,112,120,123,126,127,128,131,132,137,138,139,140,143,145,146,150,152,153,155,157,159,163,164,165 +0401_00143 53,54,57,72,82,89,90,92,95,97,98,104,109,110,112,117,123,127,131,132,133,136,137,139,140,143,146,150,151,152,153,154,155,156,157,158,159,160,161,163,164,165 +0401_00144 53,54,57,72,82,89,90,91,98,109,120,123,126,127,131,132,137,138,139,140,143,145,146,150,152,153,155,157,159,163,164,165 +0401_00145 30,49,74,85,86,89,93,95,100,108,112,115,122,123,126,132,136,140,141,146,148,149,152,153,154,155,157,158,159,160,161,164 +0401_00146 65,98,121,123,137,139,154,157,159,161,162,163,164,165 +0401_00147 29,38,43,48,53,54,57,62,65,69,72,75,77,79,80,83,84,85,89,90,91,92,95,96,97,102,106,109,110,112,117,120,121,122,124,126,127,130,131,132,133,135,136,137,139,140,142,143,144,146,148,150,151,152,153,154,155,156,157,158,159,161,162,164,165 +0401_00148 53,54,57,72,82,89,90,91,92,95,97,98,109,110,117,123,127,131,132,133,137,139,140,143,146,150,151,152,153,154,155,156,157,158,159,160,161,163,164,165 +0401_00149 53,54,57,72,82,89,90,91,92,95,97,98,109,110,117,123,127,131,132,133,137,139,140,143,146,150,151,152,153,154,155,156,157,158,159,160,161,163,164,165 +0401_00150 53,54,57,72,82,89,90,91,92,95,97,98,109,110,117,123,127,131,132,133,137,139,140,143,146,150,151,152,153,154,155,156,157,158,159,160,161,163,164,165 +0401_00151 29,37,38,43,48,57,62,65,69,72,75,77,80,83,84,85,89,90,92,96,97,98,102,104,106,109,110,111,112,113,117,120,121,122,124,126,127,128,129,130,131,132,133,135,136,137,139,140,142,143,144,146,148,150,151,152,153,154,155,156,157,158,159,161,162,163,164,165 +0401_00152 38,54,65,77,79,80,83,84,96,98,105,120,121,131,133,135,137,142,151,156,158,161,162,163,165 +0401_00153 53,54,82,84,88,90,91,95,104,111,123,131,139,147,151,153,154,155,156,157,158,159,161,164 +0401_00154 53,54,80,84,90,92,95,97,104,108,110,111,117,123,131,132,136,139,140,142,146,151,154,155,156,157,158,159,160,161,164 +0401_00155 62,65,75,80,83,85,86,93,96,98,100,108,111,115,116,118,120,121,122,137,142,147,148,150,153,156,158,160,161,162,163,165 +0401_00156 29,48,49,54,57,62,65,69,72,75,80,83,84,85,89,90,91,92,95,96,97,98,102,106,109,110,112,117,120,121,122,124,126,127,130,131,132,133,136,137,139,140,142,143,146,148,150,151,152,153,154,155,156,157,158,159,161,162,163,164,165 +0401_00157 37,38,43,65,77,80,84,97,98,106,110,113,117,120,121,127,131,133,135,137,142,143,144,150,151,154,156,158,160,161,162,163,164,165 +0401_00158 29,37,38,48,57,62,65,69,72,75,77,80,82,83,84,85,89,92,95,96,97,98,101,102,105,106,109,110,112,113,117,120,121,122,124,127,130,131,132,133,135,136,137,139,140,142,143,144,146,148,150,151,152,153,154,155,156,157,158,159,161,162,163,164,165 +0401_00159 38,54,65,75,77,78,79,80,83,85,93,96,98,105,119,120,121,122,131,133,135,137,142,148,151,156,158,160,161,162,163,165 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29,37,38,43,48,57,62,65,69,72,75,77,80,82,83,84,85,89,91,92,95,96,97,98,102,106,109,110,112,113,117,120,121,122,124,126,127,130,131,132,133,135,136,137,139,140,142,143,144,146,148,150,151,152,153,154,155,156,157,158,159,161,162,163,164,165 +0401_00167 54,84,86,88,90,91,95,104,111,123,131,132,136,138,139,140,146,151,153,154,155,156,157,158,159,161,164 +0401_00168 37,38,53,57,62,65,72,75,77,80,82,83,84,85,89,90,91,92,96,97,98,104,106,109,110,111,113,117,120,121,122,127,128,129,131,132,133,135,137,139,140,142,143,144,146,148,150,151,152,153,154,155,156,157,158,159,161,162,163,164,165 +0401_00169 65,82,89,91,95,97,98,109,113,121,127,131,137,139,143,144,146,150,152,153,154,155,156,157,159,160,161,162,163,164,165 +0401_00170 54,72,82,84,93,95,100,104,113,126,127,131,132,139,143,144,146,150,151,152,153,155,157,158,159,160,161,162,163,164,165 +0401_00171 54,72,82,86,93,95,100,104,113,115,127,131,132,139,143,144,146,150,151,152,153,155,157,158,159,160,161,162,163,164,165 +0401_00172 53,54,66,72,89,90,91,104,112,123,127,131,132,139,140,143,146,150,152,154,157,159,163,164,165 +0401_00173 37,43,53,54,77,80,89,90,91,92,95,97,98,104,106,110,111,117,120,121,123,127,131,132,136,137,139,140,142,143,146,151,154,156,157,158,159,161,163,164,165 +0401_00174 82,84,90,91,92,100,104,108,110,111,116,117,118,129,131,138,142,147,151,153,154,155,156,158,160,161,164 +0401_00175 54,82,95,100,104,110,117,123,131,132,136,139,146,151,153,154,155,157,158,159,161,164 +0401_00176 54,82,90,91,95,98,100,104,111,118,121,123,129,131,137,139,147,151,153,154,156,157,158,159,161,163,164,165 +0401_00177 82,84,90,91,100,104,111,118,123,129,131,132,139,147,151,153,154,155,157,158,159,161,164 +0401_00178 65,77,79,83,96,99,120,121,123,131,137,139,142,151,154,156,157,159,161,162,164,165 +0401_00179 54,82,84,95,100,104,113,127,131,132,139,143,151,152,153,155,157,158,159,161,162,163,164,165 +0401_00180 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65,80,92,93,97,98,110,117,121,137,142,151,154,156,158,160,161,162,163,164,165 +0401_00242 38,53,54,57,62,65,72,75,77,79,80,82,83,84,85,89,90,91,92,95,96,97,98,105,109,110,117,120,121,122,127,131,132,133,135,137,139,140,142,143,146,148,150,151,152,153,155,156,157,158,159,161,162,163,164,165 +0401_00243 39,40,48,51,53,55,58,59,60,61,64,67,69,73,81,84,88,97,102,106,112,124,130,131,133,135,136,139,144,146,148,150,151,156,158,159,161,162,163,164,165 +0401_00244 25,38,43,53,65,75,77,79,80,82,83,84,85,89,90,91,92,95,96,97,98,100,105,106,109,110,111,113,117,120,121,122,127,129,131,133,135,137,138,139,142,143,146,147,148,151,153,154,155,156,157,158,159,161,162,163,164,165 +0401_00245 1,54,74,84,90,95,104,111,112,115,123,131,139,149,151,154,155,156,157,158,159,160,161,164 +0401_00246 38,53,54,57,62,65,72,75,77,79,80,82,83,85,89,90,91,92,95,96,97,98,105,109,110,113,117,120,121,122,127,131,132,133,137,139,140,142,143,146,148,150,151,152,153,154,155,156,157,158,159,161,162,163,164,165 +0401_00247 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36,59,64,75,80,81,85,86,88,93,98,100,105,108,111,115,116,118,120,121,122,125,128,129,135,137,138,142,144,145,147,148,149,150,153,155,156,158,160,161,162,163,165 +0401_00508 30,49,74,85,86,89,93,95,100,108,112,114,115,116,118,122,123,126,128,129,132,136,140,141,146,147,148,149,152,153,154,155,157,158,159,160,161,164 +0401_00509 65,83,90,91,96,105,108,109,114,121,123,126,129,132,137,151,153,154,155,156,157,159,160,161,162,163,164,165 +0401_00510 54,72,90,91,104,108,114,115,116,118,123,128,129,131,132,139,146,147,152,154,155,157,159,160,164 +0401_00511 54,82,90,91,92,95,100,104,108,110,111,114,115,116,117,118,123,128,129,131,132,136,139,146,147,151,153,154,155,156,157,158,159,160,161,164 +0401_00512 90,114,123,139,154,155,157,159,160,162,163,164,165 +0401_00513 109,113,114,115,123,126,127,132,139,143,146,147,152,153,154,155,157,159,160,162,163,164,165 +0401_00514 24,45,49,50,56,62,63,70,71,76,93,94,97,98,99,102,119,121,122,123,124,126,130,133,135,136,137,140,141,142,144,145,146,148,149,150,151,154,156,157,158,159,160,161,162,163,164,165 +0401_00515 26,50,66,72,76,82,91,96,99,104,105,108,109,112,115,116,118,127,128,129,131,132,136,139,140,143,145,146,147,149,150,152,153,154,155,157,159,160,163,164,165 +0401_00516 26,50,53,66,72,76,82,89,90,91,96,99,104,105,108,109,112,115,116,118,127,128,129,131,132,136,139,140,143,145,146,147,149,150,152,153,154,155,157,159,160,163,164,165 +0401_00517 26,50,66,72,76,89,90,91,96,99,104,105,108,109,112,115,116,118,123,126,127,128,129,131,132,136,139,140,141,143,145,146,147,149,150,152,153,154,155,157,159,160,163,164,165 +0401_00518 53,89,113,123,127,131,139,143,144,146,150,152,154,157,159,160,162,163,164,165 +0401_00519 57,62,89,93,98,105,113,125,126,127,137,139,140,143,144,145,146,150,152,154,157,159,160,162,163,164,165 +0401_00520 105,113,123,125,126,127,136,140,141,143,144,145,146,149,150,152,154,157,159,160,162,163,164,165 +0401_00521 123,125,136,139,145,146,152,154,157,159,160,162,163,164,165 +0401_00522 66,90,91,96,104,105,108,112,115,116,118,123,127,128,129,131,132,139,140,141,143,145,146,147,149,150,152,154,155,157,159,160,163,164,165 +0401_00523 50,74,76,85,86,93,95,99,100,109,111,113,114,115,116,122,125,126,127,132,138,141,143,145,147,148,149,152,153,155,157,158,160,161,162,163,164,165 +0401_00524 30,49,74,85,86,89,93,95,100,108,112,114,115,116,118,122,123,126,128,129,132,136,140,141,146,147,148,149,152,153,154,155,157,158,159,160,161,164 +0401_00525 90,91,104,118,123,129,132,139,147,154,155,157,159,162,163,164,165 +0401_00526 53,54,82,84,89,90,91,95,104,108,109,111,114,115,116,118,128,129,131,132,139,147,151,152,153,155,156,157,158,159,160,161,164 +0401_00527 82,90,91,104,109,118,123,128,129,131,132,139,146,147,153,154,155,157,159,164 +0401_00528 38,52,62,65,69,70,74,77,79,80,83,85,91,92,94,95,96,100,108,110,111,114,115,116,117,118,120,121,122,123,124,125,128,129,130,131,132,136,137,139,141,142,144,145,146,147,148,149,150,151,153,154,155,156,157,158,159,160,161,162,163,164,165 +0401_00529 26,50,57,66,76,83,96,99,105,108,112,115,116,118,123,127,128,129,132,136,137,143,145,146,147,149,152,154,157,159,160,163,164,165 +0401_00530 50,53,65,76,80,83,90,91,96,99,104,105,108,116,118,120,121,123,131,132,136,137,139,140,141,142,144,146,147,149,150,151,154,155,156,157,159,160,161,162,164,165 +0401_00531 90,91,108,114,115,118,123,128,129,139,147,149,154,155,157,159,160,164 +0401_00532 1,90,91,104,108,112,114,115,116,118,123,128,129,132,139,147,154,155,157,159,160,164 +0401_00533 54,66,82,90,91,92,95,96,100,104,105,108,110,111,112,115,116,117,118,123,127,128,129,131,132,136,139,140,141,143,145,146,147,149,150,151,152,153,154,155,156,157,158,159,160,161,163,164,165 diff --git a/processed_data/0401/0401_fingerprints_pubchem_canonical_success.tsv b/processed_data/0401/0401_fingerprints_pubchem_canonical_success.tsv new file mode 100644 index 000000000..2fa58c452 --- /dev/null +++ b/processed_data/0401/0401_fingerprints_pubchem_canonical_success.tsv @@ -0,0 +1,534 @@ +id bits.on +0401_00001 10,11,12,15,16,17,284,285,286,300,333,345,346,352,366,391,393,394,529,541,593,594,614,644,657 +0401_00002 10,11,15,16,284,285,286,300,333,345,346,352,366,391,393,394,529,541,594,614,644,657 +0401_00003 10,11,15,16,284,285,286,300,333,345,346,352,366,391,393,394,529,541,593,594,614,644,657 +0401_00004 10,11,12,15,16,17,19,284,285,286,287,300,333,345,346,352,353,366,375,391,393,394,421,440,444,452,529,541,593,594,614,644,646,647,657 +0401_00005 10,11,15,16,284,285,286,300,333,345,346,352,366,394,529,593,644 +0401_00006 10,11,15,16,284,285,286,300,333,345,346,352,366,394,529,583,593,644,684 +0401_00007 10,15,16,284,285,286,300,333,345,346,352,366,394,529,594,644 +0401_00008 10,11,15,16,144,146,147,256,257,284,285,286,300,333,341,345,346,352,356,358,359,366,371,373,374,376,377,380,388,390,391,393,394,397,400,401,404,417,419,432,436,438,442,443,446,447,448,450,451,454,473,483,485,486,488,489,491,492,496,500,503,505,507,520,522,524,528,529,539,540,541,546,547,548,557,561,570,571,573,586,593,594,597,600,608,612,614,637,644,655,658,666,675 +0401_00009 10,11,15,16,19,144,146,147,256,257,284,285,286,287,300,309,333,339,341,345,346,347,352,353,356,358,359,366,367,371,373,374,376,377,380,388,390,391,393,394,397,400,401,404,407,417,419,432,436,438,442,443,446,447,448,450,451,454,473,483,485,486,488,489,491,492,496,500,503,505,507,520,522,524,528,529,539,540,541,546,547,548,557,561,567,570,571,572,573,583,586,593,594,596,597,600,608,609,612,614,618,637,638,641,644,655,658,666,675,681,683,684,692,703 +0401_00010 10,11,15,16,144,146,147,256,257,284,285,286,300,333,341,345,346,352,356,358,359,366,371,373,374,375,376,377,380,388,390,391,392,394,397,398,404,417,419,432,436,438,442,443,446,447,448,450,451,454,473,483,485,486,488,491,492,496,500,503,505,507,520,522,524,529,539,540,541,546,547,548,557,561,570,571,573,586,593,594,597,600,608,612,614,637,644,655,658,666,675 +0401_00011 10,11,15,16,17,284,285,286,300,333,345,346,352,366,376,391,394,419,451,454,488,529,593,644 +0401_00012 10,11,15,16,19,20,284,285,286,287,300,309,333,339,340,341,342,345,346,347,352,353,366,367,381,394,407,421,441,444,453,529,536,537,567,572,580,583,593,618,638,644,680,681,683,684,685,690,691,693,694,702,706 +0401_00013 10,11,15,16,19,20,284,285,286,287,300,309,333,339,340,341,342,345,346,347,352,353,366,367,381,394,407,421,441,444,453,529,536,537,567,572,580,583,593,618,638,644,680,681,683,684,685,690,691,693,694,702,706 +0401_00014 10,11,15,16,19,20,284,285,286,287,300,309,333,339,341,345,346,352,353,366,381,394,407,421,441,444,453,529,536,537,567,580,583,593,618,638,644,680,681,684,685,690,693 +0401_00015 10,11,15,16,19,20,284,285,286,287,300,309,333,339,341,345,346,352,353,366,381,394,407,421,441,444,453,529,536,537,567,580,583,593,618,638,644,681,684,685,692,696 +0401_00016 10,11,15,16,19,20,284,285,286,287,300,309,333,339,341,345,346,352,353,366,381,394,407,421,441,444,453,529,536,537,567,580,583,593,618,638,644,681,684,685,692,696 +0401_00017 10,11,12,15,16,19,20,284,285,286,287,300,333,339,341,345,346,352,353,366,375,381,391,392,394,421,441,444,453,529,536,537,541,567,580,583,593,614,638,644,680,681,684,685,690,693 +0401_00018 10,15,16,19,20,284,285,286,287,300,309,333,339,341,345,346,352,353,366,381,394,407,421,441,444,453,529,536,537,567,570,581,618,639,644 +0401_00019 10,11,15,16,19,20,144,146,147,256,257,284,285,286,287,300,309,333,339,341,345,346,352,353,356,358,359,366,371,373,374,376,377,380,381,388,390,391,393,394,397,400,401,404,407,417,419,421,432,436,438,441,442,443,444,446,447,448,450,451,453,454,473,483,485,486,488,489,491,492,496,500,503,505,507,520,522,524,528,529,536,537,539,540,541,546,547,548,557,561,567,570,571,573,580,583,586,593,594,596,597,600,608,609,612,614,618,637,638,641,644,655,658,666,675,681,683,684,685,686,692,696,703 +0401_00020 10,11,12,15,16,17,19,20,144,146,147,256,257,284,285,286,287,300,309,333,339,341,345,346,352,353,356,358,359,366,371,373,374,376,377,380,381,388,390,391,393,394,397,400,401,404,407,417,419,421,432,436,438,440,441,442,443,444,446,447,448,450,451,452,453,454,473,483,485,486,488,489,491,492,496,500,503,505,507,520,522,524,528,529,536,537,539,540,541,546,547,548,557,561,567,570,571,573,580,581,583,586,593,594,596,597,600,603,608,609,612,614,618,637,638,641,644,646,647,655,657,658,660,666,675,681,683,684,685,686,692,696,703 +0401_00021 10,11,15,16,19,20,144,146,147,256,257,284,285,286,287,300,309,333,339,341,345,346,352,353,356,358,359,366,371,373,374,375,376,377,380,381,388,390,391,392,394,397,398,404,407,417,419,421,432,436,438,441,442,443,444,446,447,448,450,451,453,454,473,483,485,486,488,491,492,496,500,503,505,507,520,522,524,529,536,537,539,540,541,546,547,548,557,561,567,570,571,573,580,583,586,593,594,596,597,600,608,609,612,614,618,637,638,641,644,655,658,666,675,681,683,684,685,686,692,696,703 +0401_00022 10,11,15,19,20,21,179,182,284,285,286,287,300,309,333,339,340,341,342,345,346,347,348,352,353,366,367,368,381,394,406,407,529,564,567,568,572,583,593,615,616,618,638,639,640,644,662,663,664,680,681,682,683,684,690,691,692,702,704 +0401_00023 10,11,15,19,20,21,179,182,284,285,286,287,300,309,333,339,340,341,342,345,346,347,348,352,353,366,367,368,381,394,406,407,529,564,567,568,572,583,593,615,616,618,638,639,640,644,662,663,664,680,681,682,683,684,690,691,692,702,704 +0401_00024 10,11,15,19,20,21,179,182,284,285,286,287,300,309,333,339,340,341,342,345,346,347,348,352,353,366,367,368,381,394,406,407,529,564,567,568,572,583,593,615,616,618,638,639,640,644,662,663,664,680,681,682,683,684,690,691,692,702,704 +0401_00025 10,11,15,16,17,19,20,284,285,286,287,300,309,333,339,341,345,346,352,353,366,376,381,391,394,407,419,421,441,444,451,453,454,488,529,536,537,567,580,583,593,618,638,644,681,684,685,692,696 +0401_00026 10,11,15,19,20,284,285,286,287,300,309,345,346,347,352,353,366,367,391,393,394,407,529,541,567,572,644,657,660 +0401_00027 10,11,15,16,19,20,21,284,285,286,287,300,309,333,339,341,345,346,352,353,366,381,394,407,421,441,444,453,529,536,537,567,580,583,593,618,638,644,680,681,684,685,689,690,693,699,705 +0401_00028 10,11,15,16,19,20,34,284,285,286,287,294,300,309,333,339,341,345,346,350,352,353,354,366,369,381,391,393,394,407,414,421,440,441,444,452,453,529,536,537,541,567,570,603,612,614,644,646,647,657,660 +0401_00029 10,11,15,16,19,20,284,285,286,287,300,309,345,346,352,353,366,381,391,393,394,407,421,440,441,444,452,453,529,537,541,567,570,603,612,644,646,647,657,660 +0401_00030 10,11,15,16,17,19,20,284,285,286,287,300,309,333,339,341,345,346,352,353,366,376,381,391,394,407,419,421,441,444,451,453,454,488,529,536,537,567,580,583,593,618,638,644,680,681,684,685,690,693 +0401_00031 10,11,12,15,16,19,20,179,181,182,256,257,284,285,286,287,300,309,333,334,341,342,345,346,347,352,353,356,357,358,359,366,367,371,373,374,375,377,382,383,385,388,391,394,397,404,407,417,419,431,432,436,438,442,443,446,447,448,450,454,462,465,471,473,483,491,492,496,498,499,507,521,522,524,525,529,531,539,540,541,542,544,546,549,550,553,556,557,565,567,571,572,574,575,578,579,583,585,586,588,591,593,596,600,601,604,607,608,609,614,618,619,620,629,634,635,638,639,641,642,652,656,657,658,660,661,665,666,668,669,678,679,680,681,682,683,684,690,692,703,704,709,710,711,713 +0401_00032 10,11,15,16,19,20,21,34,284,285,286,287,294,300,309,333,339,341,345,346,350,352,353,354,366,369,381,394,407,413,421,441,444,453,508,529,536,537,567,580,587,618,638,644,659 +0401_00033 10,11,15,19,20,21,22,31,179,182,284,285,286,287,300,309,315,333,339,340,341,342,345,346,347,348,352,353,366,367,368,381,394,406,407,408,412,426,457,529,564,567,568,572,583,593,615,616,618,638,639,640,644,662,663,664,680,681,682,683,684,690,691,692,702,704 +0401_00034 10,15,19,20,284,285,286,287,300,309,333,339,341,345,346,347,352,353,366,367,381,394,407,421,441,444,453,529,536,537,567,572,582,618,640,643,644 +0401_00035 10,11,15,19,284,285,286,287,309,345,346,347,352,353,366,367,375,391,392,407,541,567,572,660 +0401_00036 10,11,15,19,20,284,285,286,287,309,333,340,342,345,346,347,352,353,366,367,375,381,391,392,407,421,441,444,453,536,541,567,572,580,582,593,614,618,638,640,643,660,683,686 +0401_00037 10,15,19,284,286,302,366,375,391,392,396,541 +0401_00038 10,11,15,16,19,20,284,285,286,287,300,309,333,339,341,345,346,352,353,366,381,394,407,421,440,441,444,452,453,529,536,537,567,580,581,593,594,618,638,644,683,686,687,688 +0401_00039 10,11,15,16,19,20,34,284,285,286,287,294,300,306,309,333,339,341,345,346,350,352,353,354,366,369,375,381,394,407,413,415,421,441,444,453,458,466,508,529,536,537,567,580,587,618,638,644 +0401_00040 10,15,19,20,21,31,284,285,286,287,300,309,315,345,346,347,352,353,366,367,394,408,412,426,457,529,567,644 +0401_00041 10,11,15,16,19,20,21,34,35,284,285,286,287,294,300,309,333,339,341,345,346,350,352,353,354,366,369,381,394,407,421,441,444,453,529,536,537,567,618,644 +0401_00042 10,15,19,20,34,284,285,286,294,300,309,345,346,350,352,354,366,369,394,409,415,458,459,460,466,529,644 +0401_00043 10,11,15,19,20,21,284,285,286,287,300,309,333,339,340,341,342,345,346,347,352,353,366,367,381,394,407,421,441,444,453,529,536,537,567,568,572,580,582,583,593,618,638,639,640,643,644,664,680,681,682,683,684,685,687,690,691,692,693,694,702,704,706 +0401_00044 10,15,19,20,284,285,286,287,300,309,333,345,346,352,353,366,381,394,407,421,441,444,453,529,536,581,618,639,644 +0401_00045 10,15,19,20,31,284,285,286,293,300,309,315,345,346,349,352,366,394,412,426,457,529,644 +0401_00046 10,15,19,20,284,285,286,287,300,309,345,346,352,353,366,375,381,391,393,394,407,421,441,444,453,529,537,541,567,603,660 +0401_00047 10,15,19,20,284,285,286,287,300,309,333,339,341,345,346,352,353,366,375,381,394,407,421,441,444,453,529,536,537,567,618,644 +0401_00048 10,15,19,20,284,285,286,287,300,309,333,339,341,345,346,352,353,366,375,381,394,407,421,441,444,453,529,536,537,567,618,644 +0401_00049 10,11,15,16,19,179,181,182,256,257,284,285,286,287,300,333,334,345,346,352,353,356,357,359,366,371,372,373,374,375,377,385,388,391,392,394,397,398,404,417,419,421,431,435,436,440,442,443,444,446,447,448,450,452,454,465,471,473,483,491,492,494,496,503,507,517,521,522,524,525,531,536,539,540,541,546,547,550,553,554,556,557,565,571,577,578,579,580,581,583,585,586,593,594,596,598,600,601,604,608,609,614,619,624,625,629,634,635,641,657,658,661,665,666,669,672,673,674,678,679,684,685,696,709,710 +0401_00050 10,11,15,19,20,21,22,34,179,182,284,285,286,287,300,309,333,339,340,341,342,345,346,347,348,352,353,366,367,368,381,394,406,407,409,459,460,529,564,567,568,572,583,593,615,616,618,638,639,640,644,662,663,664,680,681,682,683,684,690,691,692,702,704 +0401_00051 10,11,15,19,20,284,285,286,287,300,309,333,345,346,352,353,366,381,394,407,421,441,444,453,529,536,580,593,618,638,644,683,686 +0401_00052 10,15,16,284,286,300,366,375,376,391,394,419,451,454,488 +0401_00053 10,11,15,19,20,284,285,286,287,309,333,340,342,345,346,347,352,353,366,367,375,381,391,392,407,421,441,444,453,536,541,567,572,580,582,593,614,618,638,640,643,660,683,686 +0401_00054 10,11,15,16,19,20,284,285,286,287,300,309,333,339,341,345,346,352,353,366,381,394,407,421,440,441,444,452,453,529,536,537,567,580,583,593,618,638,644,681,684,685,686,692,694,695,696 +0401_00055 10,11,15,19,20,21,284,285,286,287,300,309,333,339,341,345,346,352,353,366,381,394,407,421,441,444,453,529,536,537,567,580,581,618,638,639,644,682,687,688 +0401_00056 10,11,15,19,20,21,284,285,286,287,300,309,333,339,341,345,346,352,353,366,381,394,407,421,441,444,453,529,536,537,567,580,581,618,638,639,644,682,687,688 +0401_00057 10,15,16,19,20,284,285,286,287,300,309,345,346,352,353,366,376,381,391,394,407,419,421,441,444,451,453,454,488,537,567 +0401_00058 10,11,15,19,20,284,285,286,287,300,309,333,339,340,341,342,345,346,347,352,353,366,367,375,381,394,407,421,441,444,453,529,536,537,567,572,580,582,618,638,640,643,644 +0401_00059 10,11,15,19,20,284,285,286,287,300,309,333,339,341,345,346,347,352,353,366,367,381,394,407,421,441,444,453,529,536,537,567,572,580,618,638,639,644,682,687 +0401_00060 10,11,15,19,20,284,285,286,287,300,309,333,339,340,341,342,345,346,347,352,353,366,367,375,381,394,407,421,441,444,453,529,536,537,567,572,580,582,618,638,640,643,644 +0401_00061 10,11,15,19,20,284,285,286,287,300,309,333,342,345,346,352,353,366,381,394,407,421,433,441,444,453,529,536,537,580,583,593,618,638,681,684,685,687,688,692,696 +0401_00062 10,11,15,19,20,144,146,147,284,285,286,287,300,309,333,339,340,341,342,345,346,347,352,353,366,367,381,391,393,394,407,421,441,444,453,529,536,537,541,567,572,580,583,593,603,614,618,638,639,644,657,660,681,682,684,685,687,692,696 +0401_00063 10,11,15,19,20,144,146,147,284,285,286,287,300,309,333,339,340,341,342,345,346,347,352,353,366,367,381,391,393,394,407,421,441,444,453,529,536,537,541,567,572,580,583,593,603,614,618,638,639,644,657,660,681,682,684,685,687,692,696 +0401_00064 10,11,15,19,20,144,146,147,284,285,286,287,300,309,333,339,340,341,342,345,346,347,352,353,366,367,381,391,393,394,407,421,441,444,453,529,536,537,541,567,572,580,583,593,603,614,618,638,639,644,657,660,681,682,684,685,687,692,696 +0401_00065 10,11,15,19,20,144,146,147,284,285,286,287,300,309,333,339,340,341,342,345,346,347,352,353,366,367,381,391,393,394,407,421,441,444,453,529,536,537,541,567,572,580,583,593,603,614,618,638,639,644,657,660,681,682,684,685,687,692,696 +0401_00066 10,15,19,20,34,284,285,286,294,300,309,345,346,350,352,354,366,369,394,409,415,458,459,466,529,644 +0401_00067 10,11,15,19,20,21,31,284,285,286,287,309,315,345,346,347,352,353,366,367,375,391,392,408,412,426,457,541,567,660 +0401_00068 10,11,15,16,19,179,181,182,256,257,284,285,286,287,300,333,345,346,352,356,359,366,371,372,373,374,376,377,379,380,385,388,390,391,393,394,397,400,401,404,417,419,421,435,436,439,442,443,446,447,448,450,451,452,454,465,473,483,485,488,489,492,496,503,505,507,517,520,522,524,528,531,539,540,541,546,547,550,556,561,573,577,586,594,597,602,614,622,629,637,644,646,647,648,655,658,675 +0401_00069 10,11,19,20,21,179,180,284,285,287,309,333,340,342,345,347,353,367,407,568,572,583,618,638,640,664,680,681,682,690,691,702,783,804,825 +0401_00070 10,11,15,16,19,144,146,147,284,285,286,287,300,345,346,352,353,366,375,376,391,392,393,394,419,421,440,444,451,452,489,520,537,541,561,570,597,603,612,637,644,648,655 +0401_00071 10,11,19,20,21,179,182,284,285,287,309,333,340,342,345,347,348,353,367,368,381,406,407,564,568,572,583,615,618,638,640,662,663,664,680,681,682,690,691,702 +0401_00072 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10,11,15,19,20,21,284,285,286,287,300,309,333,339,341,345,346,352,353,366,375,381,391,393,394,407,421,441,444,453,529,536,537,541,567,580,581,603,614,618,638,639,644,660,682,687,688 +0401_00079 10,11,15,19,20,21,284,285,286,287,309,345,346,347,352,353,366,367,381,391,392,407,421,441,444,453,537,541,567,572,603,657,660 +0401_00080 10,11,12,15,19,20,21,31,284,285,286,287,309,315,333,340,342,345,346,347,352,353,366,367,375,391,392,407,408,412,426,457,541,567,568,572,618,640,660,664 +0401_00081 10,11,19,20,21,179,182,284,285,287,309,333,340,342,345,347,348,353,367,368,375,381,406,407,564,568,572,583,615,618,638,640,662,663,664,680,681,682,690,691,702 +0401_00082 10,11,19,20,21,284,285,287,309,333,340,342,345,347,353,367,375,407,421,437,444,449,463,536,538,568,572,580,582,583,618,638,640,643,664,680,681,682,685,687,693,694,706 +0401_00083 10,11,19,20,21,179,182,284,285,287,309,333,340,342,345,347,348,353,367,368,381,406,407,564,568,572,583,615,618,638,640,662,663,664,680,681,682,690,691,702 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10,19,20,284,285,287,309,333,345,347,353,367,381,407,421,441,444,453,536,572,582,618,640,643 +0401_00091 10,15,19,20,21,284,285,286,287,300,309,333,339,341,345,346,352,353,366,381,394,407,421,441,444,453,529,536,537,567,582,589,618,640,643 +0401_00092 10,11,12,15,19,20,179,180,256,284,285,286,287,300,309,333,334,340,342,345,346,347,352,353,356,357,366,367,371,372,382,383,385,394,407,417,431,435,442,447,471,491,499,517,521,525,529,542,543,545,549,553,557,565,567,568,571,572,574,575,579,583,585,591,593,596,600,604,607,608,609,618,619,620,632,635,638,641,642,644,652,656,661,664,665,668,669,678,679,680,681,682,684,689,690,691,692,697,699,700,702,709,710,711,715,736,762,778,799,825 +0401_00093 10,11,15,16,17,19,20,21,284,285,286,287,300,309,345,346,352,353,366,376,381,391,393,394,407,421,441,444,452,453,529,537,541,561,567,603,637,646,647,648,655,660 +0401_00094 10,11,19,20,21,284,285,287,309,333,340,342,345,347,353,367,407,568,572,583,618,638,640,664,681,682,691 +0401_00095 10,11,19,20,21,284,285,287,309,333,340,342,345,347,353,367,407,568,572,583,618,638,640,664,681,682,691 +0401_00096 10,11,19,20,21,284,285,287,309,333,340,342,345,347,353,367,407,568,572,583,618,638,640,664,681,682,691 +0401_00097 10,11,12,19,20,21,22,144,147,179,182,284,285,287,309,333,340,342,345,347,348,353,367,368,381,406,407,564,568,572,583,611,615,618,638,640,662,663,664,680,681,682,690,691,701,702 +0401_00098 10,11,12,19,20,21,22,179,182,186,189,284,285,287,309,333,340,342,345,347,348,353,367,368,381,406,407,564,568,572,583,611,615,618,638,640,662,663,664,680,681,682,690,691,701,702 +0401_00099 10,11,12,19,20,21,22,144,147,179,182,284,285,287,309,333,340,342,345,347,348,353,367,368,381,406,407,564,568,572,583,611,615,618,638,640,662,663,664,680,681,682,690,691,701,702 +0401_00100 10,11,12,19,20,21,22,179,182,186,189,284,285,287,309,333,340,342,345,347,348,353,367,368,381,406,407,564,568,572,583,611,615,618,638,640,662,663,664,680,681,682,690,691,701,702 +0401_00101 10,11,12,19,20,21,22,179,182,186,189,284,285,287,309,333,340,342,345,347,348,353,367,368,381,406,407,564,568,572,583,611,615,618,638,640,662,663,664,680,681,682,690,691,701,702 +0401_00102 10,15,19,20,21,34,284,285,286,287,294,300,309,333,339,341,345,346,350,352,353,354,366,369,381,394,407,409,415,421,441,444,453,458,459,466,529,536,537,567,618,644 +0401_00103 10,11,15,16,19,20,21,284,285,286,287,300,309,333,339,341,345,346,352,353,366,376,381,391,394,407,419,421,441,444,451,453,454,488,536,537,567,580,581,618,638,639,682,687,688 +0401_00104 10,11,19,20,284,285,287,309,333,340,342,345,347,353,367,375,381,407,421,441,444,453,536,572,580,582,618,638,640,643 +0401_00105 10,11,19,20,21,179,182,284,285,287,309,333,340,342,345,347,353,367,381,406,407,421,441,444,453,463,536,538,568,572,580,582,583,615,618,638,640,643,663,664,680,681,682,685,687,690,691,693,694,702,706 +0401_00106 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10,11,15,19,20,21,284,285,286,287,300,309,333,339,341,345,346,352,353,366,375,381,391,393,394,407,421,441,444,453,529,536,537,541,567,580,583,593,603,614,618,638,644,660,681,683,685,686,691,694,695 +0401_00117 10,11,19,20,21,22,31,284,285,287,309,315,333,340,342,345,347,353,367,407,408,412,421,426,437,444,449,457,463,536,538,568,572,580,582,583,618,638,640,643,664,680,681,682,685,687,690,691,693,694,702,706 +0401_00118 10,11,19,20,21,22,31,179,182,284,285,287,309,315,333,340,342,345,347,348,353,367,368,381,406,407,408,412,426,457,564,568,572,583,615,618,638,640,662,663,664,680,681,682,690,691,702 +0401_00119 10,11,19,20,21,284,285,287,309,333,340,342,345,347,353,367,381,407,421,433,441,444,453,463,536,538,568,572,580,582,583,618,638,640,643,664,680,681,682,685,687,690,691,693,694,695,702,707 +0401_00120 10,11,15,16,19,20,284,285,286,287,300,309,345,346,352,353,366,375,376,381,391,392,394,407,419,421,441,444,451,453,489,520,537,541,561,567,597,603,655,660 +0401_00121 10,11,15,19,179,180,256,284,285,286,287,300,309,333,341,342,345,352,353,356,371,372,377,378,382,383,385,394,407,417,435,438,442,447,450,465,471,491,499,503,517,521,525,542,543,546,547,549,550,553,557,565,571,574,575,579,583,585,591,593,596,600,601,604,607,608,609,618,619,620,634,635,638,641,642,644,652,656,661,665,666,668,669,678,679,680,681,683,684,690,722,785 +0401_00122 10,11,15,19,20,284,285,286,287,300,309,333,334,337,341,345,352,353,375,381,394,407,421,441,444,453,536,537,567,618,644 +0401_00123 10,11,15,19,20,284,285,286,287,300,309,333,339,341,345,346,352,353,366,375,381,394,407,421,441,444,453,529,536,537,567,580,618,638,644 +0401_00124 10,11,15,19,20,284,285,286,287,300,309,333,334,336,345,346,352,353,366,375,381,394,407,421,441,444,453,529,536,581,618,639,644 +0401_00125 10,11,15,19,20,284,285,286,287,300,309,333,339,341,345,346,352,353,366,375,381,394,407,421,441,444,453,529,536,537,567,580,618,638,644 +0401_00126 10,15,19,20,21,31,284,285,286,287,300,309,315,333,339,341,345,346,347,352,353,366,367,381,394,407,408,412,421,426,441,444,453,457,529,536,537,567,582,618,640,643,644 +0401_00127 10,11,15,19,20,179,181,182,256,257,284,285,286,287,333,334,345,346,352,353,356,357,359,366,371,372,373,374,375,377,381,385,388,391,392,397,398,404,417,419,421,431,435,436,441,442,443,444,446,447,448,450,453,454,465,471,473,483,491,492,494,496,503,507,517,521,522,524,525,531,536,539,540,541,546,547,549,550,553,554,556,557,565,571,574,575,577,578,579,580,581,583,585,586,593,596,598,600,601,604,608,609,614,619,620,624,625,629,634,635,638,639,641,642,656,657,658,661,665,666,669,672,673,674,678,679,681,684,685,692,696,703,709,710 +0401_00128 10,11,12,15,16,17,19,20,21,22,31,32,144,147,179,181,182,256,257,284,285,286,287,300,309,315,333,340,342,345,346,347,352,353,356,359,366,367,371,372,373,374,375,376,377,379,380,385,388,390,391,392,394,397,398,404,406,407,408,412,417,419,421,426,435,436,439,442,443,446,447,448,450,451,452,454,457,465,473,483,485,488,492,496,503,505,507,517,520,522,524,531,539,540,541,546,547,550,556,561,567,568,572,573,577,583,586,593,594,597,602,613,614,615,618,622,629,637,638,639,640,644,646,647,648,655,657,658,660,663,664,675,681,682,683,684,691,692,703 +0401_00129 10,11,19,20,21,22,31,144,147,284,285,287,309,315,333,340,342,345,347,348,353,367,368,381,406,407,408,412,426,457,564,568,572,583,615,618,638,640,662,663,664,681,682,691 +0401_00130 15,16,34,286,294,300,376,394,422,512 +0401_00131 10,11,19,20,21,144,147,179,182,284,285,287,309,333,340,342,345,347,348,353,367,368,381,406,407,564,568,572,583,611,615,618,638,640,662,663,664,680,681,682,690,691,701,702 +0401_00132 10,11,15,19,20,144,146,147,284,285,286,287,300,309,333,339,341,345,346,352,353,366,381,391,393,394,407,421,441,444,453,529,536,537,541,567,580,583,593,603,614,618,638,644,657,660,681,684,685,692,696 +0401_00133 10,11,15,19,20,144,146,147,284,285,286,287,300,309,333,339,341,345,346,352,353,366,381,391,393,394,407,421,441,444,453,529,536,537,541,567,580,583,593,603,614,618,638,644,657,660,681,684,685,692,696 +0401_00134 10,11,15,16,17,284,286,300,366,375,376,391,392,394,419,451,454,488,489,520,541,561 +0401_00135 10,19,20,21,31,284,285,287,309,315,333,340,342,345,347,353,367,407,408,412,426,457,568,572,618,640,664 +0401_00136 10,11,15,16,19,20,284,285,286,287,300,309,333,339,341,345,346,352,353,366,376,381,391,393,394,407,421,441,444,452,453,529,536,537,541,561,567,580,583,593,614,618,638,644,646,647,655,680,681,684,685,690,693 +0401_00137 10,11,15,16,19,20,144,146,147,256,257,284,285,286,287,300,309,333,341,345,346,352,353,356,358,359,366,371,373,374,376,377,380,381,388,390,391,393,394,397,400,401,404,407,417,419,421,432,436,438,441,442,443,444,446,447,448,450,451,453,454,473,483,485,486,488,489,491,492,496,500,503,505,507,520,522,524,528,529,536,539,540,541,546,547,548,557,561,570,571,573,580,581,586,593,597,598,600,612,614,618,637,638,639,642,644,655,656,658,666,675,683,686 +0401_00138 10,11,15,19,20,21,284,285,286,287,300,309,333,339,341,345,346,352,353,366,381,394,407,421,441,444,453,529,536,537,567,580,583,593,618,638,644,680,681,684,685,690,692,693,696,704,708 +0401_00139 10,11,15,19,20,21,284,285,286,287,300,309,333,339,341,345,346,352,353,366,381,394,407,421,441,444,453,529,536,537,567,580,583,593,618,638,644,680,681,684,685,690,692,693,696,704,708 +0401_00140 10,11,15,19,20,21,284,285,286,287,300,309,333,339,341,345,346,347,352,353,366,367,375,381,394,406,407,421,441,444,453,529,536,537,567,582,615,616,618,640,643,644 +0401_00141 10,11,19,20,21,179,182,284,285,287,309,333,340,342,345,347,353,367,406,407,568,572,583,615,618,638,640,663,664,680,681,682,690,691,702 +0401_00142 10,11,12,13,19,20,21,22,23,144,147,179,182,186,189,284,285,287,309,333,340,342,345,347,348,353,367,368,381,406,407,564,568,572,583,611,615,618,638,640,662,663,664,680,681,682,690,691,701,702 +0401_00143 10,11,12,15,19,20,21,22,179,182,284,285,286,287,300,309,333,339,340,341,342,345,346,347,352,353,366,367,375,381,391,393,394,406,407,421,440,441,444,452,453,463,529,536,538,541,564,567,568,572,580,583,593,606,614,615,616,618,638,639,640,644,646,647,657,660,662,663,664,680,681,682,683,684,685,687,689,690,691,692,693,696,697,699,702,703,704,705,708 +0401_00144 10,11,12,13,19,20,21,22,23,179,182,186,189,193,196,284,285,287,309,333,340,342,345,347,348,353,367,368,381,406,407,564,568,572,583,611,615,618,638,640,662,663,664,680,681,682,690,691,701,702 +0401_00145 10,11,12,15,19,20,21,284,285,286,287,333,340,342,345,346,347,352,353,366,367,375,381,391,392,406,421,441,444,453,536,541,567,580,582,593,614,615,616,638,640,643,660,683,686 +0401_00146 10,11,15,19,20,179,181,182,256,257,284,285,286,287,309,333,334,345,346,352,353,356,357,359,366,371,372,373,374,377,381,385,388,391,397,404,407,417,419,421,431,435,436,441,442,443,444,446,447,448,450,453,454,465,471,473,483,491,492,494,496,503,507,517,521,522,524,525,531,536,539,540,541,546,547,549,550,553,554,556,557,565,571,574,575,578,579,580,583,585,586,593,596,598,600,601,604,608,609,614,618,619,620,624,629,634,635,638,641,642,656,657,658,661,665,666,668,669,672,673,678,679,683,684,686,709,711 +0401_00147 10,11,12,15,16,17,19,20,21,22,31,144,146,147,151,154,256,257,284,285,286,287,300,309,315,333,340,341,342,345,346,347,352,353,356,358,359,366,367,374,376,377,379,380,388,390,391,392,394,397,398,404,406,407,408,412,417,419,421,426,432,438,439,440,442,443,444,448,450,451,452,454,457,465,473,483,485,486,488,492,494,495,496,500,505,507,520,522,524,536,537,539,541,546,548,550,554,561,567,568,570,572,573,581,583,586,593,594,597,603,612,613,614,615,618,625,637,638,639,640,655,657,658,660,663,664,674,675,681,682,683,684,691,692,703 +0401_00148 10,11,12,15,19,20,21,179,182,284,285,286,287,300,309,333,339,340,341,342,345,346,347,348,352,353,366,367,368,375,381,391,393,394,406,407,421,440,444,452,529,541,564,567,568,572,583,593,614,615,616,618,638,639,640,644,646,647,657,660,662,663,664,680,681,682,683,684,690,691,692,702,703,704 +0401_00149 10,11,12,15,19,20,21,179,182,284,285,286,287,300,309,333,339,340,341,342,345,346,347,348,352,353,366,367,368,375,381,391,393,394,406,407,421,440,444,452,529,541,564,567,568,572,583,593,614,615,616,618,638,639,640,644,646,647,657,660,662,663,664,680,681,682,683,684,690,691,692,702,703,704 +0401_00150 10,11,12,15,19,20,21,179,182,284,285,286,287,300,309,333,339,340,341,342,345,346,347,348,352,353,366,367,368,375,381,391,393,394,406,407,421,440,444,452,529,541,564,567,568,572,583,593,614,615,616,618,638,639,640,644,646,647,657,660,662,663,664,680,681,682,683,684,690,691,692,702,703,704 +0401_00151 10,11,12,15,16,19,20,21,31,144,147,179,181,182,256,257,284,285,286,287,300,309,315,333,340,342,345,346,347,352,353,356,359,366,367,371,372,373,374,376,377,379,380,385,388,390,391,392,394,397,398,404,406,407,408,412,417,419,421,426,435,436,439,442,443,446,447,448,450,451,452,454,457,465,473,483,485,488,492,496,503,505,507,517,520,522,524,531,539,540,541,546,547,550,556,561,568,572,573,577,583,586,593,594,597,602,613,614,615,618,622,629,637,638,639,640,644,646,647,648,655,657,658,663,664,675,681,683,684,691,692,703 +0401_00152 10,11,15,16,17,144,146,147,179,181,182,256,257,258,259,284,285,286,300,333,341,352,356,358,359,360,366,374,376,377,378,379,380,385,387,388,389,390,391,393,394,397,400,401,404,417,419,432,438,439,442,443,448,450,451,454,465,473,483,485,486,488,489,492,496,500,505,507,520,522,524,528,529,531,539,541,546,548,550,556,561,570,573,586,594,597,602,612,614,622,629,637,655,658,675 +0401_00153 10,11,15,19,20,34,284,285,286,287,294,300,309,333,339,341,345,346,350,352,353,354,366,369,381,394,407,414,421,441,444,453,529,536,537,567,580,618,638,644 +0401_00154 10,11,15,16,19,20,21,284,285,286,287,300,309,333,339,341,345,346,352,353,366,375,381,391,393,394,407,421,440,441,444,452,453,529,536,537,541,567,580,581,593,594,603,614,618,638,644,646,647,657,660,683,686,687,688 +0401_00155 10,11,12,15,16,144,146,147,179,181,182,256,257,284,285,286,333,334,339,341,345,346,352,356,357,359,366,371,372,373,374,375,377,385,388,391,392,397,404,417,419,431,435,436,442,443,446,447,448,450,454,465,471,473,483,491,492,496,503,507,517,521,522,524,525,531,539,540,541,546,547,550,553,556,557,565,571,577,578,579,583,585,586,593,594,596,600,601,604,608,609,614,619,629,634,635,641,657,658,661,665,666,669,678,679,680,684,689,697,709,710,711 +0401_00156 10,11,12,15,16,19,20,21,22,31,144,147,179,181,182,256,257,284,285,286,287,300,309,315,333,334,340,342,345,346,347,352,353,356,357,359,366,367,371,372,373,374,377,385,388,391,392,394,397,398,404,406,407,408,412,417,419,421,426,431,435,436,440,442,443,444,446,447,448,450,452,454,457,465,471,473,483,491,492,494,496,503,507,517,521,522,524,525,531,536,539,540,541,546,547,550,553,554,556,557,565,567,568,571,572,577,578,579,580,581,583,585,586,593,594,596,598,600,601,604,608,609,613,614,615,618,619,624,625,629,634,635,638,639,640,641,657,658,660,661,663,664,665,666,669,672,673,674,678,679,681,682,683,684,685,691,692,696,703,709,710 +0401_00157 10,11,15,16,19,179,181,182,256,257,284,285,286,287,300,333,334,345,346,352,356,357,359,366,371,373,374,375,376,377,379,380,385,388,390,391,393,394,397,400,401,404,417,419,421,431,436,439,442,443,446,447,448,450,451,452,454,465,473,483,485,488,489,492,496,505,507,520,522,524,528,531,539,541,546,550,556,561,573,577,586,594,597,600,602,614,622,629,637,646,647,648,655,658,675 +0401_00158 10,11,12,15,16,19,20,21,31,144,147,151,154,179,181,182,256,257,284,285,286,287,300,309,315,333,340,342,345,346,347,352,353,356,359,366,367,371,372,373,374,376,377,379,380,385,388,390,391,392,394,397,398,404,406,407,408,412,417,419,421,426,435,436,439,442,443,446,447,448,450,451,452,454,457,465,473,483,485,488,492,496,503,505,507,517,520,522,524,531,539,540,541,546,547,550,556,561,567,568,572,573,577,583,586,593,594,597,602,613,614,615,618,622,629,637,638,639,640,644,646,647,648,655,657,658,660,663,664,675,681,682,683,684,691,692,703 +0401_00159 10,11,15,16,17,144,146,147,179,181,182,256,257,258,259,284,285,286,300,333,341,352,356,358,359,360,366,374,375,376,377,378,379,380,385,387,388,389,390,391,392,393,394,397,398,400,401,404,417,419,432,438,439,442,443,448,450,451,454,465,473,483,485,486,488,489,492,496,500,505,507,520,522,524,528,529,531,539,541,546,548,550,556,561,570,573,586,594,597,602,612,614,622,629,637,655,658,675 +0401_00160 10,11,12,15,16,19,20,21,144,147,179,181,182,256,257,284,285,286,287,300,309,333,340,342,345,346,347,352,353,356,359,366,367,371,372,373,374,376,377,379,380,385,388,390,391,392,394,397,398,404,406,407,417,419,421,435,436,439,442,443,446,447,448,450,451,452,454,465,473,483,485,488,492,496,503,505,507,517,520,522,524,531,539,540,541,546,547,550,556,561,567,568,572,573,577,583,586,593,594,597,602,613,614,615,618,622,629,637,638,639,640,644,646,647,648,655,657,658,660,663,664,675,681,682,683,684,691,692,703 +0401_00161 10,11,15,16,19,20,21,31,284,285,286,287,300,305,309,315,345,346,352,353,366,375,376,381,391,392,394,407,412,419,421,426,441,444,451,453,457,520,537,541,561,567,597,603,655,660 +0401_00162 10,11,15,19,20,284,285,286,287,345,346,347,352,353,366,367,375,381,391,392,406,421,441,444,453,541,567,615,616,660 +0401_00163 10,11,12,15,16,19,20,284,285,286,287,300,309,333,339,341,345,346,352,353,366,375,381,391,393,394,407,421,440,441,444,452,453,529,536,537,541,567,580,583,593,603,614,618,638,644,646,647,657,660,680,681,684,685,690,693 +0401_00164 10,11,15,19,34,144,147,284,285,286,287,294,300,333,339,341,345,346,350,352,353,354,366,369,394,413,421,444,508,529,536,537,580,587,644,659 +0401_00165 10,11,15,16,19,20,284,285,286,287,300,309,333,345,346,352,353,366,376,381,391,394,407,419,421,441,444,451,453,454,488,536,580,593,618,638,683,686 +0401_00166 10,11,12,15,16,19,20,21,22,31,144,147,179,181,182,256,257,284,285,286,287,300,309,315,333,340,342,345,346,347,352,353,356,359,366,367,371,372,373,374,376,377,379,380,385,388,390,391,392,394,397,398,404,406,407,408,412,417,419,421,426,435,436,439,442,443,446,447,448,450,451,452,454,457,465,473,483,485,488,492,496,503,505,507,517,520,522,524,531,539,540,541,546,547,550,556,561,567,568,572,573,577,583,586,593,594,597,602,613,614,615,618,622,629,637,638,639,640,644,646,647,648,655,657,658,660,663,664,675,681,682,683,684,691,692,703 +0401_00167 10,11,15,19,20,21,34,284,285,286,287,294,300,309,333,339,341,345,346,350,352,353,354,366,369,381,394,407,413,421,441,444,453,508,529,536,537,567,587,618,644,659 +0401_00168 10,11,12,15,16,19,20,21,144,147,179,181,182,256,257,284,285,286,287,300,309,333,340,342,345,346,347,352,353,356,359,366,367,371,372,373,374,376,377,379,380,385,388,390,391,392,394,397,398,404,406,407,417,419,421,435,436,439,442,443,446,447,448,450,451,452,454,465,473,483,485,488,492,496,503,505,507,517,520,522,524,531,539,540,541,546,547,550,556,561,568,572,573,577,583,586,593,594,597,602,613,614,615,618,622,629,637,638,639,640,644,646,647,648,655,657,658,663,664,675,681,683,684,691,692,703 +0401_00169 10,11,12,15,19,20,179,181,182,256,257,284,285,286,287,309,333,334,341,342,345,346,347,352,353,356,357,358,359,366,367,371,373,374,375,377,382,383,385,388,391,397,404,407,417,419,421,431,432,436,437,438,442,443,444,446,447,448,449,450,454,462,465,471,473,483,491,492,494,496,498,499,507,521,522,524,525,531,536,539,540,541,542,544,546,549,550,553,554,556,557,565,567,571,572,574,575,578,579,580,582,583,585,586,588,591,593,596,598,600,601,604,607,608,609,614,618,619,620,624,626,629,634,635,638,639,641,642,643,652,656,657,658,660,661,665,666,668,669,672,678,679,680,681,682,683,684,685,686,687,690,692,703,704,709,710,711,713 +0401_00170 10,11,12,15,19,20,179,180,256,284,285,286,287,300,309,333,334,340,342,345,346,347,352,353,356,357,366,367,371,372,375,382,383,385,394,406,407,417,431,435,442,447,471,477,491,499,517,521,525,529,542,543,545,549,553,557,565,566,567,568,571,572,574,575,579,583,585,590,591,593,595,596,600,604,605,607,608,609,618,619,620,627,631,632,635,638,641,642,644,652,656,661,663,664,665,667,668,669,678,679,680,681,682,684,689,690,691,692,697,699,700,702,709,710,711,715,736,762,778,799,825 +0401_00171 10,11,12,15,19,20,179,180,256,284,285,286,287,300,309,333,334,340,342,345,346,347,352,353,356,357,366,367,371,372,375,382,383,385,391,393,394,407,417,431,435,442,447,471,491,499,517,521,525,529,541,542,543,545,549,553,557,565,567,568,571,572,574,575,579,583,585,591,593,596,600,604,607,608,609,614,618,619,620,632,635,638,641,642,644,652,656,660,661,664,665,668,669,678,679,680,681,682,684,689,690,691,692,697,699,700,702,703,709,710,711,715,736,762,778,799,825 +0401_00172 10,11,19,20,21,179,180,284,285,287,309,333,334,338,340,342,345,347,353,367,381,407,421,441,444,453,463,536,538,568,572,580,583,618,638,640,664,680,681,682,685,687,689,690,691,693,694,699,700,702,705,706,709,710,711,778,783,799,804,825 +0401_00173 10,11,15,16,19,20,21,179,181,182,284,285,286,287,300,309,333,339,341,345,346,352,353,366,376,381,391,393,394,407,421,440,441,444,452,453,529,536,537,541,561,567,580,581,593,594,603,614,618,637,638,644,646,647,648,651,655,660,683,686,687,688 +0401_00174 10,11,15,16,19,284,285,286,287,300,333,345,346,352,353,366,375,391,393,394,421,440,444,452,529,541,593,614,644,646,647,657 +0401_00175 10,15,19,20,284,285,286,287,300,309,345,346,352,353,366,367,381,391,393,394,407,421,441,444,449,452,453,529,537,541,567,603,646,647,660 +0401_00176 10,11,15,19,20,179,181,182,284,285,286,287,300,309,333,339,341,345,346,352,353,366,381,391,393,394,407,421,441,444,453,529,536,537,541,567,580,583,593,603,614,618,638,644,657,660,680,681,684,685,690,693 +0401_00177 10,11,15,19,20,284,285,286,287,300,309,333,345,346,352,353,366,381,394,407,421,441,444,453,529,536,580,583,593,618,638,644,681,684,685,692,696 +0401_00178 10,11,15,16,19,20,144,146,147,256,257,284,285,286,287,300,309,333,341,345,346,352,353,356,358,359,366,371,373,374,376,377,380,381,388,390,391,393,394,397,400,401,404,407,417,419,421,432,435,436,438,441,442,443,444,446,447,448,450,451,453,454,465,471,473,483,485,486,488,489,491,492,496,500,503,505,507,517,520,521,522,524,525,528,529,539,540,541,546,547,548,554,556,557,561,565,570,573,574,585,586,597,600,612,614,620,637,644,655,658,661,665,668,672,673,675,678,679 +0401_00179 10,11,12,15,19,20,179,180,256,284,285,286,287,300,309,333,334,340,342,345,346,347,352,353,356,357,366,367,371,372,382,383,385,394,407,417,431,435,442,447,471,491,499,517,521,525,529,542,543,549,553,557,565,567,571,572,574,575,579,583,585,591,593,596,600,604,607,608,609,618,619,620,635,638,641,642,644,652,656,661,665,668,669,678,679,680,681,684,689,690,691,697,699,702,709,710,711,715,778 +0401_00180 10,11,15,16,19,20,21,179,181,182,256,257,284,285,286,287,300,309,333,341,345,352,353,356,358,359,371,372,376,377,380,381,382,385,388,390,391,393,394,397,400,401,404,407,417,419,421,432,435,438,440,441,442,443,444,447,450,451,452,453,454,462,465,473,483,485,488,489,491,494,495,496,503,505,507,520,524,525,528,531,536,537,539,540,546,547,549,550,554,556,557,561,567,571,573,574,575,580,581,586,593,594,597,598,601,602,603,614,618,620,622,624,625,629,634,637,638,642,644,646,648,651,655,656,658,660,666,668,672,673,674,675,683,686,687,688 +0401_00181 10,11,15,19,20,179,180,256,284,285,286,287,300,309,333,334,341,342,345,352,353,356,357,371,372,377,378,381,382,383,385,394,407,417,421,431,435,438,441,442,444,447,450,453,465,471,491,494,499,503,517,521,525,536,542,543,546,547,549,550,553,554,557,565,571,574,575,576,579,580,582,583,585,591,593,596,598,600,601,604,607,608,609,618,619,620,624,626,634,635,638,640,641,642,643,644,652,656,661,665,666,668,669,672,673,678,679,680,681,683,684,685,686,689,690,693,699,705,709,710,711,722,738,757,785,801,820 +0401_00182 10,11,12,15,19,20,179,180,256,284,285,286,287,300,309,333,334,340,342,345,346,347,352,353,356,357,366,367,371,372,375,382,383,385,391,393,394,407,417,431,435,442,447,471,491,499,517,521,525,529,541,542,543,549,553,557,565,567,571,572,574,575,579,583,585,591,593,596,600,604,607,608,609,614,618,619,620,635,638,641,642,644,652,656,660,661,665,668,669,678,679,680,681,684,689,690,691,697,699,702,709,710,711,715,778 +0401_00183 10,11,15,19,20,284,285,286,287,300,309,345,346,352,353,366,375,381,391,393,394,407,421,440,441,444,452,453,529,537,541,567,603,644,646,647,657,660 +0401_00184 10,11,19,20,21,34,179,180,256,284,285,287,294,309,333,342,345,353,354,356,371,372,382,383,384,385,407,409,415,417,435,442,447,458,459,460,466,471,482,491,499,517,521,525,532,533,542,543,549,553,557,565,571,574,575,579,583,585,591,596,600,604,607,609,618,619,620,635,638,641,642,652,656,661,665,668,669,678,679,680,681,690,721,784 +0401_00185 10,11,15,16,19,20,179,181,182,256,257,284,285,286,287,300,333,345,346,352,353,356,359,366,371,372,373,374,376,377,380,382,385,388,390,391,393,394,397,400,401,404,417,419,421,435,436,440,442,443,444,446,447,448,450,451,452,454,465,473,483,485,488,489,492,494,496,503,505,507,517,520,522,524,528,529,531,536,539,540,541,546,547,550,554,556,561,573,577,581,586,594,597,602,614,622,625,629,637,644,646,647,648,651,655,658,673,674,675 +0401_00186 10,11,15,16,19,20,179,181,182,284,285,286,287,300,333,345,346,352,353,366,376,391,393,394,421,440,444,452,529,536,541,561,581,594,614,637,644,646,647,648,651,655 +0401_00187 10,11,12,13,15,16,17,19,20,21,22,23,31,32,144,146,147,151,154,179,181,182,186,189,256,257,258,259,284,285,286,287,300,309,315,333,340,341,342,345,346,347,348,352,353,356,358,359,360,366,367,368,374,376,377,378,379,380,381,382,385,387,388,389,390,391,392,393,394,397,398,400,401,404,406,407,408,412,417,419,421,426,432,438,439,440,442,443,444,448,450,451,452,454,457,465,473,483,485,486,488,489,492,494,495,496,500,505,507,520,522,524,528,531,536,537,539,541,546,548,550,554,556,561,564,567,568,570,572,573,581,583,586,593,594,597,602,603,612,613,614,615,618,622,625,629,637,638,639,640,648,655,657,658,660,662,663,664,674,675,680,681,682,683,684,690,691,692,702,703 +0401_00188 10,11,15,19,20,179,181,182,256,257,284,285,286,287,309,333,334,345,346,352,353,356,357,359,366,371,372,373,374,377,381,385,388,391,397,404,407,417,419,421,431,435,436,441,442,443,444,446,447,448,450,453,454,465,471,473,483,491,492,494,496,503,507,517,521,522,524,525,531,536,539,540,541,546,547,549,550,553,554,556,557,565,571,574,575,577,578,579,580,581,583,585,586,593,596,598,600,601,604,608,609,614,618,619,620,624,625,629,634,635,638,639,641,642,656,657,658,661,665,666,668,669,672,673,674,678,679,681,684,685,692,696,703,709,710 +0401_00189 10,11,15,19,20,179,181,182,256,257,284,285,286,287,309,333,341,345,346,352,353,356,358,359,366,371,372,373,374,377,381,385,388,391,397,404,407,417,419,421,432,435,436,438,441,442,443,444,446,447,448,450,453,454,462,465,471,473,483,491,492,494,495,496,503,507,517,521,522,524,525,531,536,537,539,540,541,546,547,549,550,553,554,556,557,565,567,571,574,575,577,578,579,580,583,585,586,593,596,598,600,601,603,604,608,609,614,618,619,620,624,629,634,635,638,641,642,656,657,658,660,661,665,666,668,669,672,673,678,679,680,681,684,685,690,693 +0401_00190 10,11,15,19,20,34,284,285,286,287,294,300,309,333,339,341,345,346,350,352,353,354,366,369,375,381,394,407,413,421,441,444,453,508,529,536,537,567,580,587,618,638,644 +0401_00191 10,11,15,19,20,179,180,256,284,285,286,287,300,309,333,334,341,342,345,352,353,356,357,371,372,377,378,381,382,383,385,394,407,417,421,431,435,438,441,442,444,447,450,453,465,471,491,494,499,503,517,521,525,536,542,543,544,546,547,549,550,553,554,557,565,567,571,574,575,579,580,583,585,588,591,593,596,598,600,601,604,607,608,609,618,619,620,624,634,635,638,641,642,644,652,656,661,665,666,668,669,672,673,678,679,680,681,683,684,685,686,689,690,691,693,694,699,702,705,706,709,710,711,715,738,764,778,801,827 +0401_00192 10,11,15,19,20,34,284,285,286,287,294,300,309,333,339,341,345,346,350,352,353,354,366,369,375,381,394,407,413,421,441,444,453,508,529,536,537,567,580,587,618,638,644 +0401_00193 10,11,15,19,20,21,284,285,286,287,300,309,333,339,341,345,346,352,353,366,375,381,391,393,394,407,421,440,441,444,452,453,529,536,537,541,567,580,581,603,614,618,638,639,644,646,647,657,660,682,687,688 +0401_00194 10,11,12,15,16,17,19,20,21,22,31,144,146,147,151,154,179,181,182,256,257,258,259,284,285,286,287,300,309,315,333,340,341,342,345,346,347,352,353,356,358,359,360,366,367,374,376,377,378,379,380,382,385,387,388,389,390,391,392,393,394,397,398,400,401,404,406,407,408,412,417,419,421,426,432,438,439,440,442,443,444,448,450,451,452,454,457,465,473,483,485,486,488,489,492,494,495,496,500,505,507,520,522,524,528,529,531,536,537,539,541,546,548,550,554,556,561,567,568,570,572,573,581,583,586,593,594,597,602,603,612,613,614,615,618,622,625,629,637,638,639,640,647,648,655,657,658,660,663,664,674,675,681,682,683,684,691,692,703 +0401_00195 10,11,15,16,19,179,181,182,256,257,284,285,286,287,300,333,334,345,346,352,353,356,357,359,366,371,372,373,374,377,385,388,391,394,397,404,417,419,421,431,435,436,440,442,443,444,446,447,448,450,452,454,465,471,473,483,491,492,494,496,503,507,517,521,522,524,525,531,536,539,540,541,546,547,550,553,554,556,557,565,571,577,578,579,580,581,583,585,586,593,594,596,598,600,601,604,608,609,614,619,624,625,629,634,635,641,657,658,661,665,666,669,672,673,674,678,679,684,685,696,709,710 +0401_00196 10,11,12,15,19,20,21,179,180,256,284,285,286,287,300,309,333,334,339,341,342,345,346,352,353,356,357,366,371,372,381,382,383,385,394,407,417,421,431,435,441,442,444,447,453,471,491,499,517,521,525,529,536,537,542,543,545,549,553,557,565,567,568,571,574,575,579,580,583,585,591,593,596,600,604,607,608,609,618,619,620,632,635,638,641,642,644,652,656,661,664,665,668,669,678,679,680,681,684,685,689,690,692,693,697,699,700,704,705,709,710,711,715,736,762,778,799,825 +0401_00197 10,11,19,20,21,284,285,287,309,333,340,342,345,347,353,367,381,407,421,441,444,453,536,572,580,582,583,618,638,640,643,681,685,691,694,695 +0401_00198 10,11,15,19,20,179,180,256,284,285,286,287,300,309,333,334,341,342,345,352,353,356,357,371,372,377,378,381,382,383,385,394,407,417,421,431,435,438,441,442,444,447,450,453,465,471,491,494,499,503,521,525,536,542,543,546,547,549,550,553,554,557,565,571,574,575,579,580,583,585,591,593,596,598,600,601,604,607,608,609,618,619,620,624,634,635,638,639,641,642,644,652,653,656,661,665,666,668,669,672,673,678,679,680,681,682,683,684,685,686,687,689,690,692,693,699,700,704,705,709,710,711,736,738,743,799,801,806 +0401_00199 10,11,15,19,179,180,256,284,285,286,287,300,309,333,341,342,345,352,353,356,371,372,377,378,382,383,385,394,407,417,435,438,442,447,450,465,471,491,499,503,517,521,525,542,543,544,546,547,549,550,553,557,565,567,571,574,575,579,583,585,588,591,593,596,600,601,604,607,608,609,618,619,620,634,635,638,641,642,644,652,656,661,665,666,668,669,678,679,680,681,684,690,764,827 +0401_00200 10,11,19,20,21,284,285,287,309,333,345,353,381,407,421,441,444,453,536,580,618,638,682,687,688 +0401_00201 10,11,12,15,19,20,21,284,285,286,287,300,309,333,339,341,345,346,347,352,353,366,367,381,394,406,407,421,441,444,453,529,536,537,567,580,615,618,638,639,644,682,687,688 +0401_00202 10,11,15,16,17,19,144,146,147,179,181,182,256,257,258,259,284,285,286,287,300,333,341,352,353,356,358,359,360,366,374,376,377,378,379,380,382,385,387,388,389,390,391,393,394,397,400,401,404,417,419,421,432,438,439,440,442,443,444,448,450,451,452,454,465,473,483,485,486,488,489,492,494,495,496,500,505,507,520,522,524,528,529,531,536,537,539,541,546,548,550,554,556,561,570,573,581,586,594,597,602,603,612,614,622,625,629,637,647,648,655,658,674,675 +0401_00203 10,11,12,15,16,19,20,21,22,31,144,147,179,181,182,256,257,284,285,286,287,300,309,315,333,340,342,345,346,347,352,353,356,359,366,367,371,372,373,374,376,377,380,382,385,388,390,391,392,393,394,397,398,400,401,404,406,407,408,412,417,419,421,426,435,436,440,442,443,444,446,447,448,450,451,452,454,457,465,473,483,485,488,489,492,494,496,503,505,507,517,520,522,524,528,531,536,539,540,541,546,547,550,554,556,561,568,572,573,577,581,583,586,593,594,597,602,613,614,615,618,622,625,629,637,638,639,640,644,646,647,648,651,655,657,658,663,664,673,674,675,681,683,684,691,692,703 +0401_00204 10,11,15,19,20,21,179,181,182,256,257,284,285,286,287,309,333,334,341,345,346,352,353,356,357,358,359,366,371,372,373,374,377,381,385,388,391,397,404,407,417,419,421,431,432,435,436,438,441,442,443,444,446,447,448,450,453,454,462,465,471,473,483,491,492,494,495,496,503,507,517,521,522,524,525,531,536,537,539,540,541,546,547,549,550,553,554,556,557,565,567,571,574,575,577,578,579,580,581,583,585,586,593,596,598,600,601,603,604,608,609,614,618,619,620,624,625,629,634,635,638,639,641,642,656,657,658,660,661,665,666,668,669,672,673,674,678,679,680,681,682,684,685,687,688,690,692,693,696,703,709,710,711 +0401_00205 10,11,19,20,21,284,285,287,309,333,334,338,342,345,353,381,407,421,441,444,453,463,536,538,568,580,582,583,618,638,640,643,664,681,682,685,687,688,691,694,695,709,711 +0401_00206 10,11,12,15,16,17,19,20,21,22,31,144,146,147,151,154,179,181,182,256,257,258,259,284,285,286,287,300,309,315,333,340,341,342,345,346,347,352,353,356,358,359,360,366,367,374,376,377,378,379,380,382,385,387,388,389,390,391,392,393,394,397,398,400,401,404,406,407,408,412,417,419,421,426,432,438,439,440,442,443,444,448,450,451,452,454,457,465,473,483,485,486,488,489,492,494,495,496,500,505,507,520,522,524,528,531,536,537,539,541,546,548,550,554,556,561,567,568,570,572,573,581,583,586,593,594,597,602,603,612,613,614,615,618,622,625,629,637,638,639,640,646,648,651,655,657,658,660,663,664,674,675,681,682,683,684,691,692,703 +0401_00207 10,11,12,15,19,20,179,181,182,256,257,284,285,286,287,309,333,334,341,342,345,346,347,352,353,356,357,358,359,366,367,371,373,374,375,377,382,383,385,388,391,397,404,407,417,419,431,432,436,438,442,443,446,447,448,450,454,462,465,471,473,483,491,492,496,498,499,507,521,522,524,525,531,539,540,541,542,544,546,549,550,553,556,557,565,567,571,572,574,575,576,578,579,583,585,586,588,591,593,596,600,601,604,607,608,609,614,618,619,620,629,634,635,638,639,640,641,642,652,656,657,658,660,661,665,666,668,669,678,679,680,681,682,683,684,690,692,703,704,709,710,711,713 +0401_00208 10,11,15,16,19,20,21,179,181,182,256,257,284,285,286,287,300,309,333,334,345,346,352,353,356,357,359,366,371,373,374,376,377,380,381,382,385,388,390,391,393,394,397,400,401,404,407,417,419,421,431,436,440,441,442,443,444,446,447,448,450,451,452,453,454,465,473,483,485,488,489,492,494,496,505,507,520,522,524,528,529,531,536,539,541,546,549,550,554,556,561,573,574,577,581,582,586,589,594,597,602,614,618,622,625,629,637,639,643,646,647,648,651,655,658,668,673,674,675 +0401_00209 10,11,15,19,20,179,180,256,284,285,286,287,300,309,333,334,341,342,345,352,353,356,357,371,372,377,378,381,382,383,385,394,407,417,421,431,435,438,441,442,444,447,450,453,465,471,491,494,499,503,517,521,525,536,542,544,546,547,549,550,553,554,557,565,567,571,574,575,576,579,580,582,583,585,588,591,593,596,598,600,601,604,607,608,609,618,619,620,624,626,634,635,638,640,641,642,643,644,652,656,661,665,666,668,669,672,673,678,679,680,681,683,684,685,686,689,690,693,699,705,709,710,711,738,757,764,801,820,827 +0401_00210 10,11,12,15,19,20,21,22,179,182,284,285,286,287,300,309,333,339,340,341,342,345,346,347,348,352,353,366,367,368,375,381,391,393,394,406,407,421,440,441,444,452,453,463,529,536,538,541,564,567,568,572,583,593,606,614,615,616,618,638,639,640,644,646,647,657,660,662,663,664,680,681,682,683,684,690,691,692,702,703,704 +0401_00211 10,11,12,15,16,17,19,20,21,31,144,146,147,151,154,179,181,182,256,257,258,259,284,285,286,287,300,309,315,333,340,341,342,345,346,347,352,353,356,358,359,360,366,367,374,376,377,378,379,380,385,387,388,389,390,391,392,394,397,398,404,406,407,408,412,417,419,426,432,438,439,442,443,448,450,451,454,457,465,473,483,485,486,488,492,496,500,505,507,520,522,524,531,539,541,546,548,550,556,561,568,570,572,573,583,586,593,594,597,602,612,613,614,615,618,622,629,637,638,639,640,655,657,658,663,664,675,681,683,684,691,692,703 +0401_00212 10,11,15,19,20,144,146,147,284,285,286,287,300,309,333,339,341,345,346,352,353,366,381,391,393,394,407,421,440,441,444,452,453,529,536,537,541,567,580,583,593,603,614,618,638,644,646,647,657,660,681,684,685,686,692,694,695,696 +0401_00213 10,11,15,19,20,144,146,147,284,285,286,287,300,309,333,339,341,345,346,352,353,366,381,391,393,394,407,421,440,441,444,452,453,529,536,537,541,567,580,583,593,603,614,618,638,644,646,647,657,660,681,684,685,686,692,694,695,696 +0401_00214 10,11,15,19,20,144,146,147,284,285,286,287,300,309,333,339,341,345,346,352,353,366,381,391,393,394,407,421,440,441,444,452,453,529,536,537,541,567,580,583,593,603,614,618,638,644,646,647,657,660,681,684,685,686,692,694,695,696 +0401_00215 10,11,19,20,21,284,285,287,309,333,345,353,381,407,417,421,435,441,442,444,447,453,517,525,554,574,620,668,672,673 +0401_00216 10,11,12,15,16,19,20,21,179,180,256,284,285,286,287,300,309,333,334,339,341,342,345,346,352,353,356,357,366,371,372,377,378,381,382,383,385,394,407,417,421,431,433,435,438,441,442,444,447,450,453,465,471,491,494,499,517,521,525,529,536,537,542,543,544,546,549,550,553,554,557,565,567,571,574,575,579,580,581,583,585,588,591,593,596,598,600,601,604,607,608,609,618,619,620,624,625,634,635,638,641,642,644,652,656,661,665,666,668,669,672,673,674,678,679,680,681,684,685,687,688,689,690,693,697,699,700,705,709,710,711,736,759,764,799,822,827 +0401_00217 10,11,12,15,16,17,19,20,21,144,146,147,151,154,256,257,284,285,286,287,300,309,333,340,341,342,345,346,347,352,353,356,358,359,366,367,374,376,377,379,380,388,390,391,392,394,397,398,404,406,407,417,419,421,432,438,439,440,442,443,444,448,450,451,452,454,465,473,483,485,486,488,492,494,495,496,500,505,507,520,522,524,536,537,539,541,546,548,550,554,561,567,568,570,572,573,581,583,586,593,594,597,603,612,613,614,615,618,625,637,638,639,640,655,657,658,660,663,664,674,675,681,682,683,684,691,692,703 +0401_00218 10,11,12,15,16,19,20,21,284,285,286,287,300,309,333,339,341,345,346,352,353,366,375,381,391,393,394,407,421,440,441,444,452,453,529,536,537,541,567,570,580,583,593,603,612,614,618,638,644,646,647,657,660,681,684,685,686,692,694,695,696,703 +0401_00219 10,11,12,15,19,20,179,180,184,185,186,256,284,285,286,287,300,309,333,334,339,341,342,345,346,352,353,356,357,366,371,372,375,382,383,385,391,393,394,407,417,431,435,442,447,465,471,491,499,521,525,529,541,542,543,545,549,550,553,557,565,568,571,574,575,579,583,585,591,593,596,600,604,607,608,609,614,618,619,620,629,632,634,635,638,641,642,644,652,656,657,661,664,665,668,669,678,679,680,681,683,684,689,690,692,697,699,700,703,704,709,710,711,713,715,736,756,762,778,799,819,825 +0401_00220 10,11,15,16,19,20,144,146,147,284,285,286,287,300,345,346,352,353,366,375,376,391,392,393,394,421,440,444,452,537,541,561,570,603,612,637,644,646,647,648,651,655 +0401_00221 10,11,15,19,20,21,284,285,286,287,300,309,333,339,341,345,346,352,353,366,375,381,391,393,394,407,421,440,441,444,452,453,529,536,537,541,567,580,583,593,603,614,618,638,644,646,647,657,660,681,683,685,686,691,694,695 +0401_00222 10,11,12,15,19,20,179,180,256,284,285,286,287,300,309,333,334,339,341,342,345,346,352,353,356,357,366,371,372,381,382,383,385,394,407,417,421,431,435,441,442,444,447,453,471,491,499,517,521,525,529,536,537,542,543,549,553,557,565,567,571,574,575,579,580,583,585,591,593,596,600,604,607,608,609,618,619,620,635,638,641,642,644,652,656,661,665,668,669,678,679,680,681,684,685,689,690,693,697,699,705,709,710,711,715,778 +0401_00223 10,11,12,15,19,179,180,256,284,285,286,287,300,309,333,334,342,345,346,352,353,356,357,366,371,372,382,383,385,394,407,417,431,435,442,447,471,491,499,517,521,525,529,542,543,549,553,557,565,571,574,575,579,583,585,591,593,596,600,604,607,608,609,618,619,620,635,638,641,642,644,652,656,661,665,668,669,678,679,680,681,684,689,690,697,709,710,711,715,778 +0401_00224 10,11,12,15,16,19,20,21,144,147,179,181,182,256,257,284,285,286,287,300,309,333,340,342,345,346,347,352,353,356,359,366,367,371,372,373,374,376,377,380,382,385,388,390,391,392,393,394,397,398,400,401,404,406,407,417,419,421,435,436,440,442,443,444,446,447,448,450,451,452,454,465,473,483,485,488,489,492,494,496,503,505,507,517,520,522,524,528,531,536,539,540,541,546,547,550,554,556,561,567,568,572,573,577,581,583,586,593,594,597,602,613,614,615,618,622,625,629,637,638,639,640,644,646,647,648,651,655,657,658,660,663,664,673,674,675,681,682,683,684,691,692,703 +0401_00225 10,11,12,15,16,17,19,20,21,31,144,146,147,151,154,158,161,179,181,182,256,257,258,259,284,285,286,287,300,309,315,333,340,341,342,345,346,347,352,353,356,358,359,360,366,367,374,376,377,378,379,380,385,387,388,389,390,391,392,394,397,398,404,406,407,408,412,417,419,426,432,438,439,442,443,448,450,451,454,457,465,473,483,485,486,488,492,496,500,505,507,520,522,524,531,539,541,546,548,550,556,561,567,568,570,572,573,583,586,593,594,597,602,612,613,614,615,618,622,629,637,638,639,640,655,657,658,660,663,664,675,681,682,683,684,691,692,703 +0401_00226 10,11,12,15,16,19,144,146,147,179,181,182,256,257,284,285,286,287,333,334,339,341,345,346,352,353,356,357,359,366,371,372,373,374,375,377,385,388,391,392,397,404,417,419,421,431,435,436,440,442,443,444,446,447,448,450,452,454,465,471,473,483,491,492,496,503,507,517,521,522,524,525,531,536,539,540,541,546,547,550,553,556,557,565,571,577,578,579,580,583,585,586,593,594,596,600,601,604,608,609,614,619,629,634,635,641,646,647,657,658,661,665,666,669,678,679,680,684,685,686,689,693,697,705,709,710,711 +0401_00227 10,11,12,15,16,17,19,20,21,34,144,146,147,151,154,179,181,182,256,257,258,259,284,285,286,287,294,300,309,333,339,340,341,342,345,346,347,350,352,353,354,356,358,359,360,366,367,369,374,376,377,378,379,380,381,385,387,388,389,390,391,392,394,397,398,404,406,407,413,417,419,421,432,438,439,441,442,443,444,448,450,451,453,454,465,473,483,485,486,488,492,496,500,505,507,508,520,522,524,529,531,536,537,539,541,546,548,550,556,561,567,568,570,572,573,580,583,586,587,593,594,597,602,612,613,614,615,618,622,629,637,638,639,640,644,655,657,658,659,660,663,664,675,681,683,684 +0401_00228 10,11,15,19,20,284,285,286,287,300,309,333,345,346,352,353,366,375,381,391,393,394,407,421,440,441,444,452,453,529,536,537,541,567,603,614,644,646,647,657,660 +0401_00229 10,11,12,13,15,16,17,19,20,21,144,146,147,151,153,154,158,160,161,256,257,284,285,286,287,300,333,339,341,345,346,352,353,356,358,359,366,371,373,374,376,377,380,388,390,391,392,393,394,397,400,401,404,417,419,421,432,436,438,440,442,443,444,446,447,448,450,451,452,454,473,483,485,486,488,489,491,492,496,500,503,505,507,520,522,524,528,529,536,537,539,540,541,546,547,548,557,561,570,571,573,580,583,586,593,594,596,597,600,603,608,609,612,614,637,641,644,646,647,655,657,658,666,675,684,685,686,695,696 +0401_00230 10,11,12,15,16,19,20,179,181,182,256,257,284,285,286,287,300,309,333,334,345,346,352,353,356,357,359,366,371,372,373,374,377,381,385,388,391,393,394,397,404,407,417,419,421,431,435,436,440,441,442,443,444,446,447,448,450,452,453,454,465,471,473,483,491,492,494,496,503,507,517,521,522,524,525,529,531,536,537,539,540,541,546,547,550,553,554,556,557,565,567,571,577,578,579,580,581,583,585,586,593,594,596,598,600,601,603,604,608,609,614,619,624,625,629,634,635,641,646,647,657,658,660,661,665,666,669,672,673,674,678,679,684,685,696,709,710 +0401_00231 10,11,15,16,17,19,179,181,182,186,188,189,256,257,258,259,284,285,286,287,300,333,341,345,346,352,353,356,358,359,360,366,371,373,374,376,377,378,379,380,382,385,387,388,389,390,391,393,394,397,400,401,404,417,419,421,432,436,438,439,440,442,443,444,446,447,448,450,451,452,454,465,473,483,485,486,488,489,492,494,495,496,500,503,505,507,517,520,522,524,528,531,536,537,539,540,541,546,547,548,550,554,556,561,570,573,578,581,586,594,597,602,603,612,614,622,625,629,637,648,655,657,658,674,675 +0401_00232 10,11,12,15,19,179,180,256,284,285,286,287,309,333,334,342,345,346,352,353,356,357,366,371,372,375,382,383,385,391,392,407,417,431,435,442,447,471,491,499,517,521,525,541,542,543,549,553,557,565,571,574,575,579,583,585,591,593,596,600,604,607,608,609,614,618,619,620,635,638,641,642,652,656,661,665,668,669,678,679,680,681,684,689,690,697,709,710,711,715,778 +0401_00233 10,11,12,15,19,20,21,284,285,286,287,333,340,342,345,346,347,352,353,366,367,375,381,391,392,406,421,441,444,453,536,541,567,580,582,593,614,615,616,638,640,643,660,683,686 +0401_00234 10,11,15,19,20,284,285,286,287,300,309,333,334,336,339,341,345,346,352,353,366,375,381,394,407,421,441,444,453,529,536,537,567,580,583,593,618,638,644,681,685,709,711 +0401_00235 10,11,15,19,20,284,285,286,287,300,309,333,334,336,339,341,345,346,352,353,366,375,381,394,407,421,441,444,453,529,536,537,567,580,583,593,618,638,644,681,685,709,711 +0401_00236 10,11,12,15,19,179,180,256,284,285,286,287,300,309,333,334,342,345,346,352,353,356,357,366,371,372,375,382,383,385,391,393,394,407,417,431,435,442,447,471,491,499,517,521,525,529,541,542,543,549,553,557,565,571,574,575,579,583,585,591,593,596,600,604,607,608,609,614,618,619,620,635,638,641,642,644,652,656,661,665,668,669,678,679,680,681,684,689,690,697,709,710,711,715,778 +0401_00237 10,11,12,15,16,19,20,21,22,31,144,147,179,181,182,256,257,284,285,286,287,300,309,315,333,334,340,342,345,346,347,352,353,356,357,359,366,367,371,373,374,375,376,377,380,382,385,388,390,391,392,393,394,397,398,400,401,404,406,407,408,412,417,419,421,426,431,436,440,442,443,444,446,447,448,450,451,452,454,457,465,473,483,485,488,489,492,494,496,505,507,520,522,524,528,531,536,539,541,546,550,554,556,561,568,572,573,577,581,583,586,593,594,597,600,602,613,614,615,618,622,625,629,637,638,639,640,646,647,648,651,655,657,658,663,664,673,674,675,681,683,684,691,692,703 +0401_00238 10,11,15,19,20,284,285,286,287,300,309,333,339,341,345,346,352,353,366,375,381,391,393,394,407,421,440,441,444,452,453,529,536,537,541,567,603,618,644,646,647,657,660 +0401_00239 10,11,12,15,16,19,144,146,147,179,180,256,257,258,284,285,286,287,300,309,333,334,341,342,345,346,352,353,356,357,358,359,366,371,372,373,374,377,378,382,383,385,386,387,388,391,393,394,397,400,401,404,407,417,419,431,432,435,436,438,442,443,446,447,448,450,454,465,471,473,483,491,492,496,499,503,507,517,521,522,524,525,528,529,531,539,540,541,542,543,546,547,549,550,553,556,557,565,571,574,575,577,578,579,583,585,586,591,593,596,600,601,604,607,608,609,614,618,619,620,629,634,635,638,641,642,644,652,656,657,658,661,665,666,668,669,678,679,680,681,683,684,689,690,692,697,698,699,700,703,709,710,711,713,722,736,759,785,799,822 +0401_00240 10,11,15,16,17,144,146,147,179,181,182,256,257,258,259,284,285,286,300,333,341,345,346,352,356,358,359,360,366,371,373,374,376,377,378,379,380,385,387,388,389,390,391,393,394,397,400,401,404,417,419,432,436,438,439,442,443,446,447,448,450,451,454,465,473,483,485,486,488,489,492,496,500,503,505,507,520,522,524,528,529,531,539,540,541,546,547,548,550,556,561,570,573,577,586,594,597,602,612,614,622,629,637,644,655,658,675 +0401_00241 10,11,15,16,19,179,181,182,256,257,284,285,286,287,300,333,334,345,346,352,353,356,357,359,366,371,372,373,374,375,377,385,388,391,393,394,397,404,417,419,421,431,435,436,440,442,443,444,446,447,448,450,452,454,465,471,473,483,491,492,494,496,503,507,517,521,522,524,525,529,531,536,539,540,541,546,547,550,553,554,556,557,565,571,577,578,579,580,581,583,585,586,593,594,596,598,600,601,604,608,609,614,619,624,625,629,634,635,641,647,657,658,661,665,666,669,672,673,674,678,679,684,685,696,709,710 +0401_00242 10,11,12,15,16,17,19,20,21,144,146,147,151,154,179,181,182,256,257,258,259,284,285,286,287,300,309,333,340,341,342,345,346,347,352,353,356,358,359,360,366,367,374,376,377,378,379,380,385,387,388,389,390,391,392,394,397,398,404,406,407,417,419,432,438,439,442,443,448,450,451,454,465,473,483,485,486,488,492,496,500,505,507,520,522,524,531,539,541,546,548,550,556,561,567,568,570,572,573,583,586,593,594,597,602,612,613,614,615,618,622,629,637,638,639,640,655,657,658,660,663,664,675,681,682,683,684,691,692,703 +0401_00243 10,11,15,19,20,34,179,180,256,284,285,286,294,300,309,333,341,345,352,354,356,371,372,377,378,384,385,394,409,415,417,435,438,442,447,450,458,459,460,465,466,471,482,491,503,517,521,525,532,533,534,546,547,550,553,557,565,571,579,583,585,593,596,600,601,604,608,609,619,634,635,641,644,661,665,666,669,678,679,680,684,768,831 +0401_00244 10,11,12,15,16,17,19,20,144,146,147,179,181,182,256,257,258,259,284,285,286,287,300,309,333,334,336,341,345,346,347,352,353,356,358,359,360,366,367,374,376,377,378,379,380,382,385,387,388,389,390,391,392,393,394,397,398,400,401,404,407,417,419,421,432,438,439,440,442,443,444,448,450,451,452,454,465,473,483,485,486,488,489,492,494,495,496,500,505,507,520,522,524,528,531,536,537,539,541,546,548,550,554,556,561,570,572,573,581,586,593,594,597,602,603,612,614,618,622,625,629,637,638,640,648,655,657,658,674,675,683,709 +0401_00245 10,11,15,19,20,284,285,286,287,300,309,333,334,336,339,341,345,346,352,353,366,375,381,394,407,421,441,444,453,529,536,537,567,580,583,593,618,638,644,681,685,709,710 +0401_00246 10,11,12,15,16,17,19,20,21,144,146,147,151,154,179,181,182,256,257,258,259,284,285,286,287,300,309,333,340,341,342,345,346,347,352,353,356,358,359,360,366,367,374,376,377,378,379,380,382,385,387,388,389,390,391,392,393,394,397,398,400,401,404,406,407,417,419,421,432,438,439,440,442,443,444,448,450,451,452,454,465,473,483,485,486,488,489,492,494,495,496,500,505,507,520,522,524,528,529,531,536,537,539,541,546,548,550,554,556,561,567,568,570,572,573,581,583,586,593,594,597,602,603,612,613,614,615,618,622,625,629,637,638,639,640,647,648,655,657,658,660,663,664,674,675,681,682,683,684,691,692,703 +0401_00247 10,11,12,15,16,19,20,21,144,147,179,181,182,256,257,284,285,286,287,300,309,333,340,342,345,346,347,352,353,356,359,366,367,371,372,373,374,376,377,380,382,385,388,390,391,392,393,394,397,398,400,401,404,406,407,417,419,421,435,436,440,442,443,444,446,447,448,450,451,452,454,465,473,483,485,488,489,492,494,496,503,505,507,517,520,522,524,528,531,536,539,540,541,546,547,550,554,556,561,568,572,573,577,581,583,586,593,594,597,602,613,614,615,618,622,625,629,637,638,639,640,644,646,647,648,651,655,657,658,663,664,673,674,675,681,683,684,691,692,703 +0401_00248 10,11,19,20,21,284,285,287,309,333,340,342,345,347,353,367,381,407,421,441,444,453,463,536,538,568,572,580,582,618,638,640,643,664,682,687,688 +0401_00249 10,11,19,20,21,284,285,287,309,333,340,342,345,347,353,367,381,407,421,441,444,453,463,536,538,568,572,580,582,618,638,640,643,664,682,687,688 +0401_00250 10,11,12,15,16,17,19,20,21,144,146,147,151,154,179,181,182,256,257,258,259,284,285,286,287,300,309,333,340,341,342,345,346,347,352,353,356,358,359,360,366,367,374,376,377,378,379,380,382,385,387,388,389,390,391,392,393,394,397,398,400,401,404,406,407,417,419,421,432,438,439,440,442,443,444,448,450,451,452,454,465,473,483,485,486,488,489,492,494,495,496,500,505,507,520,522,524,528,531,536,537,539,541,546,548,550,554,556,561,567,568,570,572,573,581,583,586,593,594,597,602,603,612,613,614,615,618,622,625,629,637,638,639,640,648,655,657,658,660,663,664,674,675,681,682,683,684,691,692,703 +0401_00251 10,11,19,20,21,284,285,287,309,333,334,345,353,381,407,417,421,431,435,441,442,444,447,453,491,525,536,554,557,574,580,600,618,620,638,642,661,668,672,673,679,682,687,688 +0401_00252 10,11,15,19,20,284,285,286,287,300,309,333,334,336,339,341,345,346,352,353,366,375,381,394,407,421,441,444,453,529,536,537,567,580,583,593,618,638,644,681,685,709,710 +0401_00253 10,11,15,19,20,284,285,286,287,300,309,333,334,336,339,341,345,346,352,353,366,375,381,394,407,421,441,444,453,529,536,537,567,580,583,593,618,638,644,681,685,709,710 +0401_00254 10,11,15,19,20,284,285,286,287,300,309,333,339,341,345,346,352,353,366,375,381,394,407,421,441,444,453,529,536,537,567,580,583,593,618,638,644,680,681,684,685,690,693 +0401_00255 10,11,15,16,19,20,179,181,182,284,285,286,287,300,333,334,336,345,346,352,353,366,375,376,391,393,394,421,440,444,452,529,536,541,561,581,594,614,637,644,646,647,648,651,655 +0401_00256 10,11,15,16,19,20,179,181,182,256,257,284,285,286,287,300,333,334,345,346,352,353,356,357,359,366,371,373,374,375,376,377,380,382,385,388,390,391,393,394,397,400,401,404,417,419,421,431,436,440,442,443,444,446,447,448,450,451,452,454,465,473,483,485,488,489,492,494,496,505,507,520,522,524,528,529,531,536,539,541,546,550,554,556,561,573,577,581,586,594,597,600,602,614,622,625,629,637,646,647,648,651,655,658,673,674,675 +0401_00257 10,11,12,15,16,17,19,20,21,31,144,146,147,151,154,179,181,182,186,189,256,257,258,259,284,285,286,287,300,309,315,333,340,341,342,345,346,347,352,353,356,358,359,360,366,367,374,376,377,378,379,380,385,387,388,389,390,391,392,394,397,398,404,406,407,408,412,417,419,426,432,438,439,442,443,448,450,451,454,457,465,473,483,485,486,488,492,496,500,505,507,520,522,524,531,539,541,546,548,550,556,561,567,568,570,572,573,583,586,593,594,597,602,612,613,614,615,618,622,629,637,638,639,640,655,657,658,660,663,664,675,681,682,683,684,691,692,703 +0401_00258 10,11,19,20,21,284,285,287,309,333,334,338,342,345,353,375,381,407,421,441,444,453,536,580,582,583,618,638,640,643,681,685,691,694,695,709,711 +0401_00259 10,11,19,20,21,284,285,287,309,333,340,342,345,347,353,367,381,407,421,441,444,453,463,536,538,568,572,580,583,618,638,664,680,681,685,690,691,693,694,702,706 +0401_00260 10,11,19,20,21,179,180,256,284,285,287,309,333,334,342,345,353,356,357,371,372,381,382,383,385,407,417,421,431,435,441,442,444,447,453,471,491,494,499,521,525,536,542,543,545,549,553,554,557,565,568,571,574,575,576,579,580,583,585,591,596,598,600,604,607,609,618,619,620,624,632,635,638,640,641,642,652,654,656,661,664,665,668,669,672,673,678,679,680,681,682,685,687,689,690,691,693,694,699,700,702,705,706,709,710,711,715,736,741,762,778,799,804,825 +0401_00261 10,11,12,15,19,20,179,180,181,182,186,256,257,258,284,285,286,287,309,333,334,341,345,346,352,353,356,357,358,359,366,371,372,373,374,377,378,381,385,386,387,388,391,397,404,407,417,419,421,431,432,435,436,438,441,442,443,444,446,447,448,450,453,454,465,471,473,483,491,492,494,496,503,507,517,521,522,524,525,531,536,539,540,541,546,547,549,550,553,554,556,557,565,571,574,575,577,578,579,580,583,585,586,593,596,598,600,601,604,608,609,614,618,619,620,624,629,634,635,638,641,642,656,657,658,661,665,666,668,669,672,673,678,679,680,681,683,684,685,686,689,690,693,697,698,699,705,709,710,711,713,759,822 +0401_00262 10,11,12,15,19,20,179,180,256,284,285,286,287,300,309,333,334,342,345,346,352,353,356,357,366,367,371,372,375,382,383,385,394,406,407,417,431,435,442,447,471,477,491,499,517,521,525,529,542,543,545,549,553,557,565,566,568,571,574,575,579,583,585,590,591,593,595,596,600,604,605,607,608,609,618,619,620,627,631,632,635,638,641,642,644,652,656,661,663,664,665,667,668,669,678,679,680,681,684,689,690,692,697,699,700,709,710,711,715,736,762,778,799,825 +0401_00263 10,11,12,15,16,19,20,144,146,147,179,180,256,257,258,284,285,286,287,300,309,333,334,339,341,342,345,346,352,353,356,357,358,359,366,371,372,373,374,377,378,381,382,383,385,386,387,388,391,393,394,397,400,401,404,407,417,419,421,431,432,435,436,438,441,442,443,444,446,447,448,450,453,454,465,471,473,483,491,492,496,499,503,507,517,521,522,524,525,528,529,531,536,537,539,540,541,542,543,546,547,549,550,553,556,557,565,567,571,574,575,577,578,579,580,583,585,586,591,593,596,600,601,604,607,608,609,614,618,619,620,629,634,635,638,641,642,644,652,656,657,658,661,665,666,668,669,678,679,680,681,683,684,685,689,690,692,693,696,697,698,699,700,703,705,709,710,711,713,722,736,759,785,799,822 +0401_00264 10,11,12,15,16,17,19,20,21,31,144,146,147,151,154,179,181,182,186,189,256,257,258,259,284,285,286,287,300,309,315,333,340,341,342,345,346,347,352,353,356,358,359,360,366,367,374,376,377,378,379,380,382,385,387,388,389,390,391,392,393,394,397,398,400,401,404,406,407,408,412,417,419,421,426,432,438,439,440,442,443,444,448,450,451,452,454,457,465,473,483,485,486,488,489,492,494,495,496,500,505,507,520,522,524,528,531,536,537,539,541,546,548,550,554,556,561,567,568,570,572,573,581,583,586,593,594,597,602,603,612,613,614,615,618,622,625,629,637,638,639,640,648,655,657,658,660,663,664,674,675,681,682,683,684,691,692,703 +0401_00265 10,11,15,19,20,284,285,286,287,300,309,333,345,346,352,353,366,375,381,391,393,394,407,421,440,441,444,452,453,529,536,541,580,593,614,618,638,644,646,647,657,683,686 +0401_00266 10,11,12,15,19,20,21,179,181,182,256,257,284,285,286,287,309,333,334,341,342,345,346,347,352,353,356,357,358,359,366,367,371,373,374,375,377,381,382,383,385,388,391,397,404,407,417,419,421,431,432,436,438,441,442,443,444,446,447,448,450,453,454,462,465,471,473,483,491,492,494,496,498,499,507,521,522,524,525,531,536,539,540,541,542,544,546,549,550,553,554,556,557,565,567,571,572,574,575,576,578,579,580,582,583,585,586,588,591,593,596,598,600,601,604,607,608,609,614,618,619,620,624,626,629,634,635,638,639,640,641,642,643,652,656,657,658,660,661,665,666,668,669,672,678,679,680,681,682,683,684,685,686,687,690,692,703,704,709,710,711,713 +0401_00267 10,11,15,19,179,181,182,256,257,284,285,286,287,300,333,345,346,352,353,356,359,366,371,372,373,374,377,382,385,388,391,393,394,397,400,401,404,417,419,421,435,436,440,442,443,444,446,447,448,450,452,454,465,471,473,483,491,492,494,496,503,507,517,521,522,524,525,528,529,531,536,539,540,541,546,547,550,553,554,556,557,565,571,577,578,579,580,583,585,586,593,596,598,600,601,604,608,609,614,619,624,629,634,635,641,644,646,647,657,658,661,665,666,669,672,673,678,679,684,685,696 +0401_00268 10,11,15,179,180,256,284,285,286,300,333,334,345,346,352,356,357,366,371,372,385,394,417,431,435,442,447,465,471,491,517,521,525,529,550,553,557,565,571,579,583,585,593,596,600,604,608,609,619,634,635,641,661,665,669,678,679,680,684,689,709,710,711 +0401_00269 10,11,15,19,20,179,181,182,256,257,284,285,286,287,300,309,333,334,345,346,352,353,356,357,359,366,371,372,373,374,377,381,382,385,388,391,393,394,397,400,401,404,407,417,419,421,431,435,436,440,441,442,443,444,446,447,448,450,452,453,454,465,471,473,483,491,492,494,496,503,507,517,521,522,524,525,528,529,531,536,539,540,541,546,547,549,550,553,554,556,557,565,571,574,575,577,578,579,580,581,583,585,586,593,596,598,600,601,604,608,609,614,618,619,620,624,625,629,634,635,638,639,641,642,644,646,647,656,657,658,661,665,666,668,669,672,673,674,678,679,681,684,685,692,694,695,696,703,709,710 +0401_00270 10,11,12,19,179,180,256,284,285,287,333,334,345,347,353,356,357,367,371,372,385,417,421,431,435,437,442,444,447,449,471,491,517,521,525,553,554,557,565,571,579,583,585,596,600,604,609,619,635,641,661,665,669,672,673,678,679,680,689,709,710,711 +0401_00271 10,11,19,20,179,182,284,285,287,309,333,334,338,342,345,347,353,367,375,381,406,407,421,441,444,453,536,580,582,583,615,618,638,640,643,681,685,694,709,711 +0401_00272 10,11,19,20,179,182,284,285,287,309,333,334,338,342,345,347,353,367,375,381,406,407,421,441,444,453,536,580,582,583,615,618,638,640,643,681,685,694,709,711 +0401_00273 10,11,15,16,17,19,20,144,146,147,179,181,182,256,257,258,259,284,285,286,287,300,333,341,352,353,356,358,359,360,366,374,375,376,377,378,379,380,382,385,387,388,389,390,391,392,393,394,397,398,400,401,404,417,419,421,432,438,439,440,442,443,444,448,450,451,452,454,465,473,483,485,486,488,489,492,494,495,496,500,505,507,520,522,524,528,531,536,537,539,541,546,548,550,554,556,561,570,573,581,586,594,597,602,603,612,614,622,625,629,637,646,648,651,655,658,674,675 +0401_00274 10,11,19,20,179,180,256,284,285,287,309,333,342,345,353,356,371,372,382,383,385,407,417,435,442,447,471,491,499,517,521,525,542,543,545,549,553,557,565,568,571,574,575,576,579,583,585,591,596,600,604,607,609,618,619,620,632,635,638,640,641,642,652,654,656,661,664,665,668,669,678,679,680,681,690,691,702,741,762,804,825 +0401_00275 10,11,19,20,21,284,285,287,309,333,334,336,345,353,375,381,407,421,441,444,453,536,582,589,618,640,643 +0401_00276 10,11,12,15,19,179,180,256,284,285,286,287,300,309,333,334,340,342,345,346,347,352,353,356,357,366,367,371,372,385,394,407,417,431,435,442,447,471,491,517,521,525,529,549,553,557,565,567,571,572,574,575,579,583,585,593,596,600,604,608,609,618,619,620,635,638,641,642,644,656,661,665,668,669,678,679,680,681,684,689,690,697,699,709,710,711 +0401_00277 10,11,12,15,16,17,19,20,21,144,146,147,151,154,179,181,182,256,257,258,259,284,285,286,287,300,309,333,340,341,342,345,346,347,352,353,356,358,359,360,366,367,374,376,377,378,379,380,382,385,387,388,389,390,391,392,393,394,397,398,400,401,404,406,407,417,419,421,432,438,439,440,442,443,444,448,450,451,452,454,465,473,483,485,486,488,489,492,494,495,496,500,505,507,520,522,524,528,531,536,537,539,541,546,548,550,554,556,561,567,568,570,572,573,581,583,586,593,594,597,602,603,612,613,614,615,618,622,625,629,637,638,639,640,646,648,651,655,657,658,660,663,664,674,675,681,682,683,684,691,692,703 +0401_00278 10,11,19,20,179,180,256,284,285,287,309,333,334,342,345,353,356,357,371,372,381,382,383,385,407,417,421,431,435,441,442,444,447,453,471,491,494,499,517,521,525,536,542,543,549,553,554,557,565,571,574,575,576,579,580,582,583,585,591,596,598,600,604,607,609,618,619,620,624,626,635,638,640,641,642,643,652,656,661,665,668,669,672,673,678,679,680,681,685,689,690,693,699,705,709,710,711,757,820 +0401_00279 10,11,12,15,16,19,179,180,256,284,285,286,287,300,333,334,341,345,346,352,353,356,357,366,371,372,375,377,378,385,391,392,393,394,417,421,431,435,438,440,442,444,447,450,452,465,471,491,494,503,517,521,525,529,536,541,546,547,550,553,554,557,565,570,571,579,580,583,585,593,596,598,600,601,604,608,609,612,614,619,624,629,634,635,641,644,646,647,657,661,665,666,669,672,673,678,679,680,684,685,689,693,696,705,708,709,710,711,717,780 +0401_00280 10,11,15,16,17,19,20,144,146,147,179,181,182,256,257,258,259,284,285,286,287,300,333,341,352,353,356,358,359,360,366,374,375,376,377,378,379,380,382,385,387,388,389,390,391,392,393,394,397,398,400,401,404,417,419,421,432,438,439,440,442,443,444,448,450,451,452,454,465,473,483,485,486,488,489,492,494,495,496,500,505,507,520,522,524,528,529,531,536,537,539,541,546,548,550,554,556,561,570,573,581,586,594,597,602,603,612,614,622,625,629,637,646,647,648,651,655,658,674,675 +0401_00281 10,11,12,15,16,19,20,21,34,144,146,147,179,180,256,284,285,286,287,294,300,306,333,334,339,341,342,345,346,352,353,354,356,357,366,367,371,372,375,382,383,384,385,391,392,393,394,406,415,417,421,431,435,440,442,444,447,452,458,460,465,466,471,477,484,491,494,499,517,521,525,529,532,533,536,541,542,543,549,550,553,554,557,565,566,570,571,574,575,579,580,582,583,585,590,593,595,596,598,600,604,605,607,608,609,612,614,619,620,624,626,627,629,634,635,638,639,641,642,643,644,646,647,652,656,657,661,665,667,669,672,673,678,679,680,681,684,685,689,690,693,699,705,709,710,711,721,737,757,784,800,820 +0401_00282 10,11,15,19,20,21,34,179,184,185,284,285,286,287,300,306,333,342,345,352,353,375,394,417,421,435,440,442,444,447,452,459,460,465,499,525,554,600,644,672 +0401_00283 10,11,12,15,16,17,19,20,144,146,147,151,154,179,181,182,256,257,258,259,284,285,286,287,300,309,333,340,341,342,345,346,347,352,353,356,358,359,360,366,367,374,375,376,377,378,379,380,385,387,388,389,390,391,392,394,397,398,404,406,407,417,419,432,438,439,442,443,448,450,451,454,465,473,483,485,486,488,492,496,500,505,507,520,522,524,531,539,541,546,548,550,556,561,567,568,570,572,573,583,586,593,594,597,602,612,613,614,615,618,622,629,637,638,639,640,655,657,658,660,663,664,675,681,683,684 +0401_00284 10,11,12,15,16,19,20,179,180,256,284,285,286,287,300,309,333,334,339,341,342,345,346,352,353,356,357,366,371,372,377,378,381,385,394,407,417,421,431,433,435,438,441,442,444,447,450,453,465,471,491,494,503,517,521,525,529,536,537,546,547,550,553,554,557,565,567,571,579,580,581,583,585,593,596,598,600,601,604,608,609,618,619,624,625,634,635,638,641,644,661,665,666,669,672,673,674,678,679,680,681,684,685,687,688,689,690,693,697,699,700,705,709,710,711,759,822 +0401_00285 10,11,12,15,16,17,19,20,34,144,147,256,257,284,285,286,287,294,300,302,333,342,345,346,350,352,353,354,356,366,369,371,372,375,376,382,385,391,392,393,394,396,402,406,410,413,417,421,424,433,435,442,444,446,447,450,455,456,465,471,477,491,494,499,503,508,517,521,525,529,536,537,541,542,543,549,550,553,554,557,561,565,566,567,571,574,575,579,580,583,585,587,590,593,595,596,598,600,603,604,605,607,608,609,614,615,616,620,621,624,627,629,633,634,635,637,638,641,642,644,652,655,656,659,660,661,665,667,669,672,673,678,679,680,681,684,685,692,696,703 +0401_00286 10,11,12,19,20,21,179,180,256,284,285,287,309,333,334,342,345,353,356,357,371,372,381,382,383,385,407,417,421,431,435,441,442,444,447,453,471,491,499,517,521,525,536,542,543,549,553,557,565,571,574,575,579,580,583,585,591,596,598,600,604,607,609,618,619,620,635,638,641,642,652,656,661,665,668,669,678,679,680,681,682,685,687,689,690,691,693,694,697,699,700,702,705,706,709,710,711,720,736,757,783,799,820 +0401_00287 10,11,12,15,19,20,179,180,256,284,285,286,287,300,309,333,334,337,340,341,342,345,346,347,352,353,356,357,366,367,371,372,375,382,383,385,391,393,394,407,417,431,435,442,447,471,491,499,517,521,525,529,541,542,543,549,553,557,565,567,571,572,574,575,576,579,583,585,591,593,596,600,604,607,608,609,614,618,619,620,635,638,640,641,642,644,652,656,657,660,661,665,668,669,678,679,680,681,684,689,690,691,697,698,699,702,709,710,711,715,735,757,778,798,820 +0401_00288 10,11,12,15,16,19,20,179,180,256,284,285,286,287,300,309,333,334,339,340,341,342,345,346,347,352,353,356,357,366,367,371,372,375,382,383,385,391,393,394,406,407,417,421,431,435,440,442,444,447,452,471,477,491,499,517,521,525,529,536,541,542,543,549,553,557,565,566,567,568,571,572,574,575,579,580,583,585,590,593,595,596,598,600,604,605,607,608,609,614,615,619,620,621,627,633,635,638,639,641,642,644,652,656,657,660,661,663,664,665,667,669,678,679,680,681,684,685,689,690,693,697,705,709,710,711,715,778 +0401_00289 10,11,12,15,16,19,20,21,144,147,179,181,182,256,257,284,285,286,287,300,309,333,334,340,342,345,346,347,352,353,356,357,359,366,367,371,373,374,375,376,377,380,382,385,388,390,391,392,393,394,397,398,400,401,404,406,407,417,419,421,431,436,440,442,443,444,446,447,448,450,451,452,454,465,473,483,485,488,489,492,494,496,505,507,520,522,524,528,531,536,539,541,546,550,554,556,561,568,572,573,577,581,583,586,593,594,597,600,602,613,614,615,618,622,625,629,637,638,639,640,646,647,648,651,655,657,658,663,664,673,674,675,681,683,684,691,692,703 +0401_00290 10,11,12,15,19,20,179,180,256,284,285,286,287,300,309,333,334,345,346,352,353,356,357,366,371,372,381,385,391,393,394,407,417,421,431,435,440,441,442,444,447,452,453,471,491,517,521,525,529,536,537,541,553,557,565,567,571,579,580,583,585,593,596,600,603,604,609,614,619,635,641,644,646,647,657,660,661,665,669,678,679,680,684,685,689,693,697,705,709,710,711 +0401_00291 10,11,12,15,16,17,19,20,21,144,146,147,151,154,179,181,182,256,257,258,259,284,285,286,287,300,309,333,340,341,342,345,346,347,352,353,356,358,359,360,366,367,374,375,376,377,378,379,380,385,387,388,389,390,391,392,394,397,398,404,406,407,417,419,432,438,439,442,443,448,450,451,454,465,473,483,485,486,488,489,492,496,500,505,507,520,522,524,531,539,541,546,548,550,556,561,567,568,570,572,573,583,586,593,594,597,602,612,613,614,615,618,622,629,637,638,639,640,655,657,658,660,663,664,675,681,682,683,684,691,692,703 +0401_00292 10,19,20,21,31,284,285,287,309,315,333,340,342,345,347,353,367,381,407,408,412,421,426,441,444,453,457,463,536,538,568,572,582,618,640,643,664 +0401_00293 10,11,15,19,20,284,285,286,287,300,309,333,345,346,352,353,366,375,381,391,393,394,407,421,440,441,444,452,453,529,536,537,541,567,580,593,603,614,644,646,647,657,660 +0401_00294 10,11,12,15,16,19,144,146,147,179,180,256,257,258,284,285,286,287,300,333,334,339,341,345,346,352,353,356,357,358,359,366,371,372,373,374,377,378,385,386,387,388,391,393,394,397,400,401,404,417,419,421,431,432,435,436,438,440,442,443,444,446,447,448,450,452,454,465,471,473,483,491,492,496,503,507,517,521,522,524,525,528,529,531,536,537,539,540,541,546,547,550,553,556,557,565,570,571,577,578,579,580,583,585,586,593,596,600,601,604,608,609,614,619,629,634,635,641,644,657,658,661,665,666,669,678,679,680,684,685,689,693,696,697,698,705,709,710,711,713,759,822 +0401_00295 10,11,19,20,21,144,147,256,257,284,285,287,309,333,342,345,347,353,356,367,371,372,381,382,385,406,407,410,417,421,433,435,441,442,444,447,453,463,471,477,491,494,499,517,521,525,536,538,542,543,549,553,554,557,565,566,568,571,572,574,575,579,580,583,585,590,595,596,598,600,604,605,606,607,609,615,618,620,621,624,627,633,635,638,641,642,652,656,661,663,664,665,667,668,669,672,673,678,679,680,681,685,690,691,693,694,695,702,706,707 +0401_00296 10,11,15,19,20,179,180,256,284,285,286,287,300,309,333,334,341,345,352,353,356,357,371,372,377,378,381,385,394,407,417,421,431,435,438,441,442,444,447,450,453,465,471,491,494,503,517,521,525,536,546,547,549,550,553,554,557,565,571,574,575,579,580,583,585,593,596,598,600,601,604,608,609,618,619,620,624,634,635,638,641,642,644,656,661,665,666,668,669,672,673,678,679,680,681,684,685,689,690,692,693,696,699,704,705,708,709,710,711,717,780 +0401_00297 10,11,12,15,16,19,20,21,179,180,256,284,285,286,287,300,302,309,333,334,339,341,342,345,346,352,353,356,357,366,371,372,377,378,381,382,383,385,394,396,402,407,417,421,424,431,435,438,441,442,444,447,450,453,455,456,465,471,491,499,503,515,517,521,525,529,536,537,542,543,544,546,547,549,550,553,557,559,565,567,571,574,575,579,580,583,585,588,591,593,596,600,601,604,607,608,609,618,619,620,634,635,638,641,642,644,650,652,656,661,665,666,668,669,678,679,680,681,684,685,689,690,693,697,699,705,709,710,711,715,738,764,778,801,827 +0401_00298 10,11,15,16,17,19,20,144,146,147,179,181,182,256,257,258,259,284,285,286,287,300,333,341,352,353,356,358,359,360,366,375,376,377,378,379,380,382,385,387,388,389,390,391,392,393,394,397,398,400,401,404,417,419,421,432,438,439,440,442,443,444,450,451,452,454,465,473,483,485,486,488,489,494,495,496,500,505,507,520,522,524,528,531,536,537,539,541,546,548,550,554,556,561,570,573,581,586,594,597,602,603,612,614,622,625,629,637,646,647,648,651,655,658,674,675 +0401_00299 10,11,12,15,16,19,20,21,179,180,256,284,285,286,287,300,302,309,333,334,339,341,345,346,352,353,356,357,366,371,372,377,378,381,385,394,396,402,407,417,421,424,431,435,438,441,442,444,447,450,453,455,456,465,471,491,503,515,517,521,525,529,536,537,546,547,550,553,557,559,565,567,571,579,580,583,585,593,596,600,601,604,608,609,618,619,634,635,638,641,644,661,665,666,669,678,679,680,681,684,685,689,690,693,697,699,705,709,710,711,717,780 +0401_00300 10,11,19,20,21,284,285,287,309,333,334,336,345,353,375,381,407,421,441,444,453,536,580,618,638,682,687,688,709 +0401_00301 10,11,15,16,17,19,20,144,146,147,179,181,182,256,257,258,259,284,285,286,287,300,333,341,352,353,356,358,359,360,366,374,375,376,377,378,379,380,382,385,387,388,389,390,391,392,393,394,397,398,400,401,404,417,419,421,432,438,439,440,442,443,444,448,450,451,452,454,465,473,483,485,486,488,489,492,494,495,496,500,505,507,520,522,524,528,531,536,537,539,541,546,548,550,554,556,561,570,573,581,586,594,597,602,603,612,614,622,625,629,637,646,647,648,651,655,658,674,675 +0401_00302 10,11,12,15,179,180,256,284,285,286,300,333,334,345,346,352,356,357,366,371,372,375,385,391,393,394,417,431,435,442,447,471,491,517,521,525,529,541,553,557,565,571,579,583,585,593,596,600,604,608,609,614,619,635,641,644,661,665,669,678,679,680,684,689,697,709,710,711 +0401_00303 10,11,12,15,179,180,256,284,285,286,333,334,345,346,352,356,357,366,371,372,375,385,391,392,417,431,435,442,447,471,491,517,521,525,541,553,557,565,571,579,583,585,593,596,600,604,608,609,614,619,635,641,661,665,669,678,679,680,684,689,697,709,710,711 +0401_00304 10,11,12,15,19,20,179,180,256,284,285,286,287,300,309,333,341,342,345,352,353,356,371,372,375,377,378,382,383,385,391,393,394,407,417,421,435,438,440,442,444,447,450,452,465,471,491,496,499,503,517,521,525,542,543,546,547,549,550,553,557,565,571,574,575,579,583,585,586,591,593,596,600,601,604,607,608,609,614,618,619,620,629,634,635,638,641,642,644,646,652,656,657,658,661,665,666,668,669,678,679,680,681,683,684,690,722,785 +0401_00305 10,11,12,15,19,20,21,284,285,286,287,300,309,333,334,335,340,342,345,346,347,352,353,366,367,375,381,391,393,394,407,421,440,441,444,452,453,463,529,536,538,541,567,572,580,581,593,614,618,638,639,640,644,646,647,657,660,683,687,709,712 +0401_00306 10,11,12,15,19,20,21,284,285,286,287,300,309,333,334,335,340,342,345,346,347,352,353,366,367,375,381,391,393,394,407,421,440,441,444,452,453,463,529,536,538,541,567,572,580,581,593,614,618,638,639,640,644,646,647,657,660,683,687,709,712 +0401_00307 10,11,12,15,19,20,284,285,286,287,300,309,333,345,346,352,353,366,381,394,407,421,441,444,453,529,536,580,583,593,618,638,644,680,681,684,685,689,690,693,697,699,705 +0401_00308 10,11,15,19,20,179,180,256,284,285,286,287,300,309,333,334,341,342,345,352,353,356,357,371,372,377,378,381,382,383,385,394,407,417,421,431,435,438,441,442,444,447,450,453,465,471,491,494,499,517,521,525,536,542,543,544,546,549,550,553,554,557,565,567,571,574,575,579,580,581,583,585,588,591,593,596,598,600,601,604,607,608,609,618,619,620,624,625,634,635,638,639,641,642,652,656,661,665,666,668,669,672,673,674,678,679,680,681,682,684,685,687,689,690,693,699,700,705,709,710,711,736,759,764,799,822,827 +0401_00309 10,11,19,20,21,179,180,256,284,285,287,309,333,334,342,345,353,356,357,371,372,381,382,383,385,407,417,421,431,435,441,442,444,447,453,471,491,494,499,517,521,525,536,542,543,545,549,553,554,557,565,568,571,574,575,576,579,580,582,583,585,591,596,598,604,607,609,618,619,620,624,626,632,635,638,640,641,642,643,652,654,656,661,664,665,668,669,672,673,678,679,680,681,682,685,687,689,690,691,693,694,699,700,702,705,706,709,710,711,715,736,741,757,762,778,799,804,820,825 +0401_00310 10,11,19,20,21,284,285,287,309,333,345,353,381,407,417,421,435,441,442,444,447,453,491,517,525,536,557,600,618,642,661,679 +0401_00311 10,11,15,19,20,179,180,256,284,285,286,287,300,309,333,334,341,342,345,352,353,356,357,371,372,377,378,381,382,383,385,394,407,417,421,431,435,438,441,442,444,447,450,453,465,471,491,494,499,503,517,521,525,536,542,543,546,547,549,550,553,554,557,565,571,574,575,576,579,580,582,583,585,591,593,596,598,600,601,604,607,608,609,618,619,620,624,626,634,635,638,639,640,641,642,643,644,652,653,656,661,665,666,668,669,672,673,678,679,680,681,684,685,689,690,692,693,696,699,704,705,708,709,710,711,717,743,757,780,806,820 +0401_00312 10,11,12,15,16,19,20,144,146,147,179,180,256,257,258,284,285,286,287,300,309,333,334,339,341,345,346,352,353,356,357,358,359,366,371,372,373,374,377,378,381,385,386,387,388,391,393,394,397,400,401,404,407,417,419,421,431,432,435,436,438,441,442,443,444,446,447,448,450,453,454,465,471,473,483,491,492,496,503,507,517,521,522,524,525,528,529,531,536,537,539,540,541,546,547,550,553,556,557,565,567,571,577,578,579,580,583,585,586,593,596,600,601,604,608,609,614,618,619,629,634,635,638,641,644,657,658,661,665,666,669,678,679,680,681,684,685,689,690,692,693,696,697,698,699,700,703,705,709,710,711,713,759,822 +0401_00313 10,11,19,20,21,284,285,287,309,333,340,342,345,347,353,367,381,407,421,441,444,453,463,536,538,568,572,580,618,638,640,664,682,687 +0401_00314 10,11,15,16,17,19,20,144,146,147,179,181,182,256,257,258,259,284,285,286,287,300,333,341,352,353,356,358,359,360,366,375,376,377,378,379,380,382,385,387,388,389,390,391,392,393,394,397,398,400,401,404,417,419,421,432,438,439,440,442,443,444,450,451,452,454,465,473,483,485,486,488,489,494,495,496,500,505,507,520,522,524,528,531,536,537,539,541,546,548,550,554,556,561,570,573,581,586,594,597,602,603,612,614,622,625,629,637,646,647,648,651,655,658,674,675 +0401_00315 10,11,19,20,284,285,287,309,333,334,338,342,345,353,375,381,407,421,441,444,453,463,536,538,568,580,618,638,664,709 +0401_00316 10,11,12,15,16,19,20,144,146,147,179,180,256,257,258,284,285,286,287,300,309,333,334,339,341,345,346,352,353,356,357,358,359,366,371,372,373,374,377,378,381,385,386,387,388,391,393,394,397,400,401,404,407,417,419,421,431,432,435,436,438,441,442,443,444,446,447,448,450,453,454,465,471,473,483,491,492,496,503,507,517,521,522,524,525,528,529,531,536,537,539,540,541,546,547,550,553,556,557,565,567,571,577,578,579,580,583,585,586,593,596,600,601,604,608,609,614,618,619,629,634,635,638,641,644,657,658,661,665,666,669,678,679,680,681,684,685,689,690,692,693,696,697,698,699,700,703,705,709,710,711,713,759,822 +0401_00317 10,11,12,15,16,144,146,147,179,180,256,257,258,284,285,286,300,333,334,341,345,346,352,356,357,358,359,366,371,372,373,374,375,377,378,385,386,387,388,391,393,394,397,400,401,404,417,419,431,432,435,436,438,442,443,446,447,448,450,454,465,471,473,483,491,492,496,503,507,517,521,522,524,525,528,529,531,539,540,541,546,547,550,553,556,557,565,571,577,578,579,583,585,586,593,596,600,601,604,608,609,614,619,629,634,635,641,644,657,658,661,665,666,669,678,679,680,684,689,697,698,709,710,711,713,759,822 +0401_00318 10,11,12,15,16,144,146,147,179,180,256,257,258,284,285,286,300,333,334,341,345,346,352,356,357,358,359,366,371,372,373,374,377,378,385,386,387,388,391,393,394,397,400,401,404,417,419,431,432,435,436,438,442,443,446,447,448,450,454,465,471,473,483,491,492,496,503,507,517,521,522,524,525,528,529,531,539,540,541,546,547,550,553,556,557,565,571,577,578,579,583,585,586,593,596,600,601,604,608,609,614,619,629,634,635,641,644,657,658,661,665,666,669,678,679,680,684,689,697,698,709,710,711,713,759,822 +0401_00319 10,11,19,20,179,182,256,257,284,285,287,309,333,342,345,347,353,356,367,371,372,375,382,383,385,406,407,410,417,421,433,435,437,442,444,447,449,463,471,477,491,494,499,517,521,525,536,538,542,543,545,549,553,554,557,565,566,568,571,574,575,579,580,582,583,585,589,590,591,595,596,598,604,605,607,609,615,618,619,620,621,624,626,627,631,632,633,635,638,641,642,643,652,656,661,663,664,665,667,668,669,672,673,678,679,680,681,682,685,687,690,693 +0401_00320 10,11,15,16,17,19,20,144,146,147,179,181,182,256,257,258,259,284,285,286,287,300,333,341,352,353,356,358,359,360,366,374,375,376,377,378,379,380,382,385,387,388,389,390,391,392,393,394,397,398,400,401,404,417,419,421,432,438,439,440,442,443,444,448,450,451,452,454,465,473,483,485,486,488,489,492,494,495,496,500,505,507,520,522,524,528,531,536,537,539,541,546,548,550,554,556,561,570,573,581,586,594,597,602,603,612,614,622,625,629,637,646,647,648,651,655,658,674,675 +0401_00321 10,11,15,19,20,34,284,285,286,287,294,300,309,333,339,341,345,346,350,352,353,354,366,367,369,375,381,391,393,394,407,413,421,441,444,449,452,453,508,529,536,537,541,567,580,587,603,614,618,638,644,646,647,660 +0401_00322 10,11,19,20,21,284,285,287,309,333,345,353,381,407,421,441,444,453,536,580,583,618,638,680,681,685,690,693 +0401_00323 10,11,12,19,20,21,22,179,180,182,186,189,193,256,257,258,284,285,287,309,333,334,340,342,345,347,348,353,356,357,367,368,371,372,381,382,383,385,386,406,407,410,417,421,431,433,435,441,442,444,447,453,471,477,491,494,499,517,521,525,536,542,543,545,549,553,554,557,564,565,566,568,571,572,574,575,576,579,580,582,583,585,590,591,595,596,598,600,604,605,607,609,611,615,618,619,620,621,623,624,626,627,631,632,633,635,638,640,641,642,643,652,654,656,661,662,663,664,665,667,668,669,672,673,678,679,680,681,682,685,687,689,690,691,693,694,695,697,699,700,701,702,705,706,707,709,710,711,715,720,736,741,757,762,778,783,799,804,820,825 +0401_00324 10,11,12,15,16,17,19,20,34,144,146,147,151,154,179,181,182,256,257,258,259,284,285,286,287,294,300,309,333,340,341,342,345,346,347,350,352,353,354,356,358,359,360,366,367,369,374,375,376,377,378,379,380,385,387,388,389,390,391,392,394,397,398,404,406,407,413,417,419,432,438,439,442,443,448,450,451,454,465,473,483,485,486,488,492,496,500,505,507,508,520,522,524,531,539,541,546,548,550,556,561,567,568,570,572,573,583,586,587,593,594,597,602,612,613,614,615,618,622,629,637,638,639,640,655,657,658,660,663,664,675,681,683,684 +0401_00325 10,11,19,20,179,180,256,284,285,287,309,333,342,345,353,356,371,372,382,383,385,407,417,435,442,447,471,491,499,517,521,525,542,543,549,553,557,565,571,574,575,579,583,585,591,596,600,604,607,609,618,619,620,635,638,641,642,652,656,661,665,668,669,678,679,680,681,682,690,720,783 +0401_00326 10,11,12,15,19,20,21,179,180,256,284,285,286,287,300,309,333,334,345,346,347,352,353,356,357,366,367,371,372,381,385,391,393,394,407,417,421,431,435,440,441,442,444,447,452,453,463,465,471,491,494,517,521,525,529,536,537,538,541,550,553,554,557,560,565,567,568,571,572,579,580,583,585,593,596,598,600,603,604,608,609,614,619,624,629,634,635,641,646,647,657,660,661,664,665,669,672,673,678,679,680,684,685,689,693,705,709,710,711 +0401_00327 10,11,12,19,20,21,179,180,182,186,256,284,285,287,309,333,334,340,342,345,347,348,353,356,357,367,368,371,372,381,382,383,385,406,407,417,431,435,442,447,471,477,491,499,517,521,525,542,543,549,553,557,564,565,566,568,571,572,574,575,576,579,583,585,590,595,596,600,604,605,607,609,611,615,618,619,620,621,627,633,635,638,640,641,642,652,656,661,662,663,664,665,667,668,669,678,679,680,681,682,689,690,691,699,701,702,709,710,711,757,820 +0401_00328 10,11,12,15,16,19,20,21,179,180,256,284,285,286,287,300,309,333,334,339,341,345,346,352,353,356,357,366,371,372,381,385,391,393,394,407,417,421,431,435,440,441,442,444,447,452,453,471,491,517,521,525,529,536,537,541,553,557,565,567,570,571,579,580,581,583,585,593,596,600,603,604,608,609,612,614,618,619,635,638,639,641,644,646,647,657,660,661,665,669,678,679,680,681,683,684,685,686,687,688,689,690,693,697,699,705,709,710,711 +0401_00329 10,11,12,19,20,21,179,180,256,284,285,287,309,333,334,340,342,345,347,353,356,357,367,371,372,381,382,383,385,407,417,421,431,435,441,442,444,447,453,463,471,491,499,517,521,525,536,538,542,543,549,553,557,565,568,571,572,574,575,579,580,583,585,591,596,600,604,607,609,618,619,620,635,638,641,642,652,656,661,664,665,668,669,678,679,680,681,685,689,690,693,697,699,705,709,710,711,715,778 +0401_00330 10,11,15,16,17,19,20,144,146,147,179,181,182,256,257,258,259,284,285,286,287,300,333,341,352,353,356,358,359,360,366,374,375,376,377,378,379,380,382,385,387,388,389,390,391,392,393,394,397,398,400,401,404,417,419,421,432,438,439,440,442,443,444,448,450,451,452,454,465,473,483,485,486,488,489,492,494,495,496,500,505,507,520,522,524,528,529,531,536,537,539,541,546,548,550,554,556,561,570,573,581,586,594,597,602,603,612,614,622,625,629,637,646,647,648,651,655,658,674,675 +0401_00331 10,11,15,19,20,284,285,286,287,300,309,333,334,345,346,352,353,366,375,381,391,393,394,407,417,421,431,435,440,441,442,444,447,452,453,465,525,529,536,537,541,554,567,600,603,614,646,647,657,660,672,673 +0401_00332 10,11,15,19,20,34,144,149,150,179,180,256,284,285,286,287,294,300,306,333,334,345,352,353,354,356,357,371,372,384,385,394,415,417,421,431,435,440,442,444,447,452,458,460,465,466,471,484,491,494,517,521,525,532,533,536,550,553,554,557,565,571,579,580,583,585,593,596,598,600,604,608,609,619,624,634,635,641,661,665,669,672,673,678,679,680,684,685,689,693,705,709,710,711,758,821 +0401_00333 10,11,12,19,20,21,179,180,185,186,187,193,256,258,284,285,287,309,333,334,340,342,345,347,353,356,357,367,371,372,382,383,385,406,407,417,431,435,442,447,471,477,491,499,517,521,525,542,543,545,549,553,557,565,566,568,571,572,574,575,576,579,583,585,590,591,595,596,600,604,605,607,609,615,618,619,620,621,627,632,633,635,638,640,641,642,652,654,656,661,663,664,665,667,668,669,678,679,680,681,682,689,690,691,697,698,699,700,701,702,709,710,711,715,736,741,757,762,778,799,804,820,825 +0401_00334 10,11,12,19,20,179,180,256,284,285,287,309,333,334,345,353,356,357,371,372,381,385,407,417,421,431,435,441,442,444,447,453,471,491,517,521,525,536,553,557,565,571,579,580,583,585,596,598,600,604,609,618,619,635,638,641,642,656,661,665,669,678,679,680,681,685,689,690,693,697,699,705,709,710,711 +0401_00335 10,11,19,20,179,180,256,284,285,287,309,333,334,342,345,347,353,356,357,367,371,372,382,383,385,407,417,421,431,435,437,442,444,447,449,471,491,494,499,517,521,525,536,542,543,545,549,553,554,557,565,568,571,574,575,579,580,583,585,591,596,598,600,604,607,609,618,619,620,624,632,635,638,641,642,652,656,661,664,665,668,669,672,673,678,679,680,681,685,687,689,690,693,694,700,705,706,709,710,711,715,736,762,778,799,825 +0401_00336 10,11,19,20,21,284,285,287,309,333,334,336,345,353,375,381,407,421,441,444,453,536,580,583,618,638,681,685,691,694,695,709,711 +0401_00337 10,11,12,15,19,179,180,181,182,186,256,257,258,284,285,286,287,309,333,334,341,342,345,346,352,353,356,357,358,359,366,371,372,373,374,377,378,382,383,385,386,387,388,391,397,404,407,417,419,431,432,435,436,438,442,443,446,447,448,450,454,462,465,471,473,483,491,492,496,498,499,503,507,517,521,522,524,525,531,539,540,541,542,543,544,546,547,549,550,553,556,557,565,567,571,574,575,577,578,579,583,585,586,588,591,593,596,600,601,604,607,608,609,614,618,619,620,629,634,635,638,641,642,652,656,657,658,660,661,665,666,668,669,678,679,680,681,684,689,690,697,699,700,709,710,711,736,759,764,799,822,827 +0401_00338 10,11,19,20,179,180,256,284,285,287,309,333,342,345,353,356,371,372,382,383,385,407,417,435,442,447,471,491,499,517,521,525,542,543,545,549,553,557,565,568,571,574,575,579,583,585,591,596,600,604,607,609,618,619,620,632,635,638,641,642,652,656,661,664,665,668,669,678,679,680,681,690,762,825 +0401_00339 10,11,12,15,19,20,21,179,180,256,284,285,286,287,300,309,333,334,339,341,342,345,346,352,353,356,357,366,371,372,375,381,382,383,385,391,393,394,407,417,421,431,435,440,441,442,444,447,452,453,471,491,499,517,521,525,529,536,537,541,542,543,549,553,557,565,567,571,574,575,579,580,583,585,591,593,596,600,603,604,607,608,609,614,618,619,620,635,638,641,642,644,646,647,652,656,657,660,661,665,668,669,678,679,680,681,684,685,689,690,693,697,699,705,709,710,711,715,778 +0401_00340 10,11,12,15,19,144,146,147,179,180,256,257,258,284,285,286,287,300,309,333,334,341,342,345,346,352,353,356,357,358,359,366,371,372,373,374,377,378,382,383,385,386,387,388,391,393,394,397,400,401,404,407,417,419,431,432,435,436,438,442,443,446,447,448,450,454,465,471,473,483,491,492,496,499,503,507,517,521,522,524,525,528,529,531,539,540,541,542,543,546,547,549,550,553,556,557,565,571,574,575,577,578,579,583,585,586,591,593,596,600,601,604,607,608,609,614,618,619,620,629,634,635,638,641,642,644,652,656,657,658,661,665,666,668,669,678,679,680,681,683,684,689,690,692,697,699,700,703,709,710,711,722,736,759,785,799,822 +0401_00341 10,11,12,15,19,20,144,146,147,179,180,256,257,258,284,285,286,287,300,309,333,334,341,342,345,346,352,353,356,357,358,359,366,371,372,373,374,377,378,381,382,383,385,386,387,388,391,393,394,397,400,401,404,407,417,419,421,431,432,435,436,438,441,442,443,444,446,447,448,450,453,454,465,471,473,483,491,492,496,499,503,507,517,521,522,524,525,528,529,531,536,539,540,541,542,543,546,547,549,550,553,556,557,565,571,574,575,577,578,579,580,583,585,586,591,593,596,598,600,601,604,607,608,609,614,618,619,620,629,634,635,638,641,642,644,652,656,657,658,661,665,666,668,669,678,679,680,681,683,684,685,686,689,690,692,693,696,697,698,699,700,703,704,705,708,709,710,711,713,722,736,759,785,799,822 +0401_00342 10,11,12,15,19,144,146,147,179,183,256,257,284,285,286,287,300,333,334,341,342,345,346,352,353,356,357,358,359,366,371,372,373,374,377,385,388,391,393,394,397,400,401,404,417,419,421,431,432,433,435,436,438,442,443,444,446,447,448,450,454,465,471,473,483,491,492,494,496,503,507,517,521,522,524,525,528,529,531,536,539,540,541,546,547,550,553,554,556,557,565,571,577,578,579,580,581,583,585,586,593,596,598,601,604,608,609,614,624,625,629,634,635,641,644,657,658,661,665,666,669,672,673,674,678,679,680,684,685,686,689,693,696,697,705,708,709,710,711,822 +0401_00343 10,11,19,20,21,284,285,287,309,333,334,336,345,353,375,381,407,421,441,444,453,536,580,583,618,638,681,685,691,694,695,709,710 +0401_00344 10,11,15,19,20,284,285,286,287,300,309,333,334,336,345,346,352,353,366,375,381,391,393,394,407,421,440,441,444,452,453,529,536,537,541,567,580,593,603,614,644,646,647,657,660,709 +0401_00345 10,11,15,19,20,34,284,285,286,287,294,300,309,333,339,341,345,346,350,352,353,354,366,369,375,381,391,393,394,407,413,421,440,441,444,452,453,508,529,536,537,541,567,580,587,603,614,618,638,644,646,647,657,660 +0401_00346 10,11,12,15,19,20,21,144,146,147,179,180,182,186,256,257,258,284,285,286,287,300,309,333,334,340,341,342,345,346,347,348,352,353,356,357,358,359,366,367,368,371,372,373,374,377,378,381,382,383,385,386,387,388,391,393,394,397,400,401,404,406,407,417,419,421,431,432,435,436,438,441,442,443,444,446,447,448,450,453,454,462,463,465,471,473,477,483,491,492,496,498,499,503,507,517,521,522,524,525,528,529,531,536,538,539,540,541,542,543,544,546,547,549,550,553,556,557,564,565,566,567,568,571,572,574,575,577,578,579,580,582,583,585,586,590,593,595,596,600,601,604,605,606,607,608,609,611,614,615,616,618,619,620,621,627,629,633,634,635,638,639,640,641,642,643,644,652,653,656,657,658,660,661,662,663,664,665,666,667,669,678,679,680,681,682,684,685,687,689,690,691,693,694,697,699,701,702,706,709,710,711,759,822 +0401_00347 10,11,12,15,16,19,20,144,146,147,179,180,256,257,258,284,285,286,287,300,309,333,334,341,342,345,346,352,353,356,357,358,359,366,371,372,373,374,375,377,378,382,383,385,386,387,388,391,393,394,397,400,401,404,407,417,419,421,431,432,435,436,438,440,442,443,444,446,447,448,450,452,454,465,471,473,483,491,492,496,499,503,507,517,521,522,524,525,528,529,531,539,540,541,542,543,546,547,549,550,553,556,557,565,571,574,575,577,578,579,583,585,586,591,593,596,600,601,604,607,608,609,614,618,619,620,629,634,635,638,641,642,644,646,647,652,656,657,658,661,665,666,668,669,678,679,680,681,683,684,689,690,692,697,698,699,700,703,709,710,711,713,722,736,759,785,799,822 +0401_00348 10,11,12,15,16,17,19,20,144,146,147,179,181,182,256,257,258,259,284,285,286,287,300,333,341,352,353,356,358,359,360,366,375,376,377,378,379,380,382,385,387,388,389,390,391,392,393,394,397,398,400,401,404,417,419,421,432,438,439,440,442,443,444,450,451,452,454,465,473,483,485,486,488,489,494,495,496,500,505,507,520,522,524,528,531,536,537,539,541,546,548,550,554,556,561,570,573,581,586,594,597,602,603,612,614,622,625,629,637,646,647,648,651,655,658,674,675 +0401_00349 10,11,12,13,15,16,17,19,20,21,179,180,181,182,186,188,189,193,256,257,258,259,260,284,285,286,287,300,309,333,334,339,341,345,346,352,353,356,357,358,359,360,366,371,372,373,374,376,377,378,379,380,381,382,385,387,388,389,390,391,393,394,397,400,401,404,407,417,419,421,431,432,435,436,438,439,440,441,442,443,444,446,447,448,450,451,452,453,454,465,471,473,483,485,486,488,489,491,492,494,495,496,500,503,505,507,517,520,521,522,524,525,528,529,531,536,537,539,540,541,546,547,548,550,553,554,556,557,561,565,567,570,571,573,578,579,580,581,583,585,586,593,594,596,597,598,600,601,602,603,604,608,609,612,614,618,619,622,624,625,629,634,635,637,638,641,644,646,647,648,655,657,658,660,661,665,666,669,672,673,674,675,678,679,680,681,683,684,685,686,689,691,693,694,695,696,705,708,709,710,711,717,780 +0401_00350 10,11,12,15,16,19,20,21,34,35,284,285,286,287,294,300,309,333,339,341,345,346,350,352,353,354,366,369,381,394,407,421,441,444,453,529,536,537,567,580,618,638,644 +0401_00351 10,11,12,15,16,19,20,21,34,35,284,285,286,287,294,300,309,333,339,341,345,346,350,352,353,354,366,369,381,394,407,421,441,444,453,529,536,537,567,580,618,638,644 +0401_00352 10,11,19,20,21,284,285,287,309,333,334,345,353,375,381,407,417,421,431,435,441,442,444,447,453,491,525,536,554,557,574,580,600,618,620,638,642,661,668,672,679 +0401_00353 10,11,15,19,20,179,180,256,284,285,286,287,300,302,309,333,334,342,345,352,353,356,357,371,372,382,383,385,394,396,407,417,421,431,435,440,442,444,447,452,465,471,491,494,499,515,517,521,525,536,542,543,549,550,553,554,557,565,571,574,575,579,580,582,583,585,591,593,596,598,600,604,607,608,609,618,619,620,624,626,634,635,638,639,641,642,643,652,656,661,665,668,669,672,673,678,679,680,681,684,685,689,690,693,699,705,709,710,711,757,820 +0401_00354 10,11,12,13,15,16,19,179,180,181,182,186,256,257,258,284,285,286,287,333,334,338,341,342,345,346,347,352,353,356,357,358,359,366,367,371,372,373,374,375,377,385,388,391,392,397,404,406,417,419,431,432,435,436,438,442,443,446,447,448,450,454,462,465,471,473,483,491,492,496,503,507,517,521,522,524,525,531,539,540,541,546,547,549,550,553,556,557,565,567,571,574,575,577,578,579,583,585,586,593,595,596,600,601,604,605,608,609,614,615,616,619,620,629,634,635,638,641,642,656,657,658,660,661,665,666,667,669,678,679,680,681,684,689,690,697,698,699,709,710,711,713 +0401_00355 10,11,15,19,20,284,285,286,287,300,309,333,334,336,345,346,352,353,366,375,381,391,393,394,407,421,440,441,444,452,453,529,536,537,541,567,580,593,603,614,644,646,647,657,660,709 +0401_00356 10,11,12,13,19,20,21,22,179,180,186,187,256,284,285,287,309,333,334,338,340,342,345,347,353,356,357,367,371,372,381,382,383,385,406,407,417,421,431,435,441,442,444,447,453,463,471,491,499,517,521,525,536,538,542,543,545,549,553,554,557,565,568,571,572,574,575,579,580,583,585,591,595,596,600,604,607,609,615,618,619,620,632,635,638,640,641,642,652,656,661,663,664,665,667,668,669,672,673,678,679,680,681,682,685,687,689,690,691,693,694,699,700,701,702,705,706,709,710,711,715,736,762,778,783,799,804,825 +0401_00357 10,11,19,20,179,180,256,284,285,287,309,333,334,342,345,353,356,357,371,372,381,382,383,385,407,417,421,431,435,441,442,444,447,453,471,491,494,499,517,521,525,536,542,543,549,553,554,557,565,571,574,575,579,580,583,585,591,596,598,600,604,607,609,618,619,620,624,635,638,641,642,652,656,661,665,668,669,672,673,678,679,680,681,685,689,690,691,693,694,699,702,705,706,709,710,711,715,778 +0401_00358 10,11,12,15,19,20,179,180,256,284,285,286,287,300,309,333,334,339,340,341,342,345,346,347,352,353,356,357,366,367,371,372,375,382,383,385,394,406,407,417,431,435,442,447,471,477,491,499,517,521,525,529,542,543,549,553,557,565,566,567,571,572,574,575,576,579,583,585,590,593,595,596,600,604,605,607,608,609,618,619,620,627,635,638,640,641,642,644,652,656,661,665,667,668,669,678,679,680,681,682,683,684,689,690,692,697,699,700,704,709,710,711,720,736,757,783,799,820 +0401_00359 10,11,12,15,19,20,21,179,180,181,182,186,256,257,258,284,285,286,287,300,309,333,334,341,342,345,352,353,356,357,358,359,371,372,377,378,381,382,383,385,386,387,388,391,393,394,397,400,401,404,407,417,419,421,431,432,433,435,438,441,442,443,444,447,450,453,454,462,465,471,473,483,491,494,495,496,498,499,503,507,517,521,524,525,528,531,536,537,539,540,542,543,544,546,547,549,550,553,554,556,557,565,567,571,574,575,577,578,579,580,581,583,585,586,588,591,593,596,598,600,601,603,604,607,608,609,614,618,619,620,624,625,629,634,635,638,641,642,644,652,656,657,658,660,661,665,666,668,669,672,673,674,678,679,680,681,684,685,687,688,689,690,693,697,699,700,705,709,710,711,736,759,764,799,822,827 +0401_00360 10,11,12,19,20,21,179,180,256,284,285,287,309,333,334,342,345,353,356,357,371,372,381,382,383,385,407,417,421,431,435,441,442,444,447,453,471,491,499,517,521,525,542,543,545,549,553,554,557,565,568,571,574,575,579,583,585,591,596,600,604,607,609,618,619,620,632,635,638,641,642,652,656,661,664,665,668,669,672,673,678,679,680,681,689,690,700,709,710,711,715,736,762,778,799,825 +0401_00361 10,11,19,20,34,179,180,256,284,285,294,309,333,334,345,354,356,357,371,372,375,384,385,409,415,417,431,435,442,447,458,459,460,466,471,482,491,517,521,525,532,533,553,557,565,571,579,583,585,596,600,604,609,619,635,641,661,665,669,678,679,680,689,709,710,711,716,779 +0401_00362 1,10,11,12,15,19,20,179,180,256,284,285,286,287,300,309,333,334,345,346,352,353,356,357,366,371,372,381,385,391,393,394,407,417,421,431,435,440,441,442,444,447,452,453,465,471,491,494,517,521,525,529,536,537,541,550,553,554,557,565,567,571,579,580,583,585,593,596,598,600,603,604,608,609,614,619,624,629,634,635,641,646,647,657,660,661,665,669,672,673,678,679,680,684,685,689,693,705,709,710,711 +0401_00363 10,11,15,19,20,179,181,182,256,257,284,285,286,287,333,334,345,346,352,353,356,357,359,366,367,371,372,373,374,375,377,381,385,388,391,397,404,406,417,419,421,431,435,436,441,442,443,444,446,447,448,450,453,454,465,471,473,483,491,492,494,496,503,507,517,521,522,524,525,531,536,539,540,541,546,547,549,550,553,554,556,557,565,571,574,575,577,578,579,580,581,583,585,586,593,595,596,598,600,601,604,605,608,609,614,619,620,624,625,629,634,635,638,639,641,642,656,657,658,661,665,666,667,669,672,673,674,678,679,681,684,685,692,696,703,709,710 +0401_00364 10,11,12,13,15,16,19,20,21,144,146,147,179,180,256,284,285,286,287,300,309,333,334,339,341,345,346,352,353,356,357,366,371,372,381,385,391,392,393,394,407,417,421,431,435,440,441,442,444,447,452,453,471,491,517,521,525,529,536,537,541,553,557,565,567,570,571,579,580,583,585,593,596,600,603,604,609,612,614,618,619,635,638,641,644,646,647,657,660,661,665,669,678,679,680,681,684,685,689,690,692,693,696,697,699,700,703,705,709,710,711 +0401_00365 10,11,12,15,19,20,179,180,181,182,186,256,257,258,284,285,286,287,309,333,334,341,345,352,353,356,357,358,359,371,372,377,378,381,385,386,387,388,391,397,404,407,417,419,421,431,432,435,438,441,442,443,444,447,450,453,454,462,465,471,473,483,491,494,495,496,503,507,517,521,524,525,531,536,537,539,540,546,547,549,550,553,554,556,557,565,567,571,574,575,577,578,579,580,583,585,586,593,596,598,600,601,603,604,608,609,614,618,619,620,624,629,634,635,638,641,642,656,657,658,660,661,665,666,668,669,672,673,678,679,680,681,684,685,689,690,693,697,699,700,705,709,710,711,759,822 +0401_00366 10,11,12,19,20,179,180,256,284,285,287,309,333,334,342,345,353,356,357,371,372,381,382,383,385,407,417,421,431,435,441,442,444,447,453,471,491,499,517,521,525,536,542,543,549,553,557,565,571,574,575,579,580,583,585,591,596,598,600,604,607,609,618,619,620,635,638,641,642,652,656,661,665,668,669,678,679,680,681,685,689,690,693,697,699,705,709,710,711,715,778 +0401_00367 10,11,12,15,19,20,179,180,256,284,285,286,287,300,309,333,334,345,346,352,353,356,357,366,371,372,381,385,391,393,394,407,417,421,431,435,440,441,442,444,447,452,453,465,471,491,494,517,521,525,529,536,537,541,550,553,554,557,565,567,571,579,580,583,585,593,596,598,600,603,604,608,609,614,619,624,629,634,635,641,646,647,657,660,661,665,669,672,673,678,679,680,684,685,689,693,705,709,710,711 +0401_00368 10,11,12,13,15,19,20,144,146,147,179,180,181,182,186,256,284,285,286,287,309,333,334,336,339,340,341,342,345,346,347,352,353,356,357,366,367,371,372,375,381,385,391,392,406,407,417,421,431,435,441,442,444,447,453,471,491,517,521,525,536,541,553,557,565,571,572,579,580,582,583,585,593,596,598,600,604,609,614,615,618,619,635,638,639,640,641,642,643,656,657,661,665,669,678,679,680,681,684,685,689,690,693,697,698,699,705,709,710,711,713 +0401_00369 10,11,12,19,20,179,180,256,284,285,287,309,333,334,345,347,353,356,357,367,371,372,381,385,407,417,421,431,435,437,441,442,444,447,449,453,471,491,494,517,521,525,536,549,553,554,557,565,571,574,575,579,580,583,585,596,598,600,604,609,618,619,620,624,635,638,641,642,656,661,665,668,669,672,673,678,679,680,681,685,687,688,689,690,693,697,699,705,709,710,711,713,756,819 +0401_00370 10,11,19,20,21,284,285,287,309,333,342,345,353,375,381,407,421,433,441,444,453,536,580,583,589,618,638,680,681,685,687,688,689,690,693,699,705 +0401_00371 10,11,19,20,144,147,256,257,284,285,287,309,333,334,345,347,353,356,357,367,371,372,381,382,385,406,407,410,417,421,431,435,437,441,442,444,447,449,453,471,477,491,494,499,517,521,525,536,542,543,549,553,554,557,565,566,571,574,575,576,580,582,589,590,595,598,600,605,607,615,618,620,621,624,626,627,633,638,640,642,643,652,656,667,668,672,673,682,687,688,709 +0401_00372 10,11,12,15,19,20,179,180,181,182,186,256,257,258,284,285,286,287,300,309,333,334,341,342,345,352,353,356,357,358,359,371,372,377,378,381,382,383,385,386,387,388,391,393,394,397,400,401,404,407,417,419,421,431,432,433,435,438,441,442,443,444,447,450,453,454,462,465,471,473,483,491,494,495,496,503,507,517,521,524,525,528,531,536,537,539,540,546,547,549,550,553,554,556,557,565,567,571,574,575,577,578,579,580,581,583,585,586,593,596,598,600,601,603,604,608,609,614,618,619,620,624,625,629,634,635,638,641,642,644,656,657,658,660,661,665,666,668,669,672,673,674,678,679,680,681,684,685,687,688,689,690,693,697,699,700,705,709,710,711,759,822 +0401_00373 10,11,12,15,16,19,20,21,179,180,256,284,285,286,287,300,309,333,334,339,341,345,346,352,353,356,357,366,371,372,381,385,391,393,394,407,417,421,431,435,440,441,442,444,447,452,453,471,491,517,521,525,529,536,537,541,553,557,565,567,571,579,580,583,585,593,596,598,600,603,604,608,609,614,618,619,635,638,641,644,646,647,657,660,661,665,669,678,679,680,681,684,685,686,689,692,693,694,695,696,697,705,709,710,711 +0401_00374 10,11,12,19,20,21,179,180,185,186,187,193,256,258,284,285,287,309,333,334,340,342,345,347,353,356,357,367,371,372,382,383,385,406,407,417,431,435,442,447,471,477,491,499,517,521,525,542,543,545,549,553,557,565,566,568,571,572,574,575,576,579,583,585,590,591,595,596,600,604,605,607,609,615,618,619,620,621,627,632,633,635,638,640,641,642,652,654,656,661,663,664,665,667,668,669,678,679,680,681,682,689,690,691,697,698,699,700,701,702,709,710,711,715,736,741,757,762,778,799,804,820,825 +0401_00375 10,11,12,19,20,21,179,180,256,284,285,287,309,333,334,342,345,353,356,357,371,372,381,382,383,385,407,417,421,431,435,441,442,444,447,453,471,491,499,517,521,525,542,543,545,549,553,554,557,565,568,571,574,575,579,583,585,591,596,600,604,607,609,618,619,620,632,635,638,641,642,652,656,661,664,665,668,669,672,673,678,679,680,681,689,690,700,709,710,711,715,736,762,778,799,825 +0401_00376 10,11,12,13,15,16,19,20,179,180,181,182,186,256,257,258,284,285,286,287,309,333,334,336,345,346,347,352,353,356,357,359,366,367,371,372,373,374,375,377,385,388,391,392,397,404,407,417,419,421,431,435,436,440,442,443,444,446,447,448,450,452,454,465,471,473,483,491,492,496,503,507,517,521,522,524,525,531,536,539,540,541,546,547,550,553,556,557,565,571,572,578,579,580,582,583,585,586,593,596,598,600,601,604,608,609,614,618,619,629,634,635,638,639,641,642,643,646,647,656,657,658,661,665,666,669,678,679,680,681,684,685,689,690,693,697,698,699,705,709,710,711,713 +0401_00377 10,11,12,15,16,144,146,147,179,180,256,257,258,284,285,286,300,333,334,341,345,352,356,357,358,359,366,371,372,374,375,376,377,378,380,385,387,388,390,391,393,394,397,400,401,404,417,419,431,432,435,438,442,443,447,448,450,451,454,465,471,473,483,485,486,488,489,491,492,496,500,503,505,507,520,521,522,524,525,528,529,531,539,540,541,546,547,548,550,553,556,557,561,565,570,571,573,577,579,583,585,586,593,596,597,600,601,604,608,609,612,614,619,629,634,635,637,641,644,655,658,661,665,666,669,675,678,679,680,684,689,697,709,710,711,713,717,738,756,771,780,801,819,834 +0401_00378 10,11,19,20,144,147,284,285,287,333,340,342,345,347,353,367,375,381,406,421,441,444,453,536,580,583,615,638,680,681,685,687,690,693 +0401_00379 10,11,12,15,19,179,180,256,284,285,286,287,300,333,334,345,352,353,356,357,371,372,385,394,417,421,431,435,440,442,444,447,452,471,491,517,521,525,536,553,557,565,571,579,580,583,585,593,596,598,600,604,608,609,619,635,641,644,661,665,669,678,679,680,684,685,689,693,697,705,709,710,711 +0401_00380 10,11,12,19,20,21,179,180,256,284,285,287,309,333,334,342,345,353,356,357,367,371,372,375,381,382,383,385,406,407,417,421,431,435,441,442,444,447,453,471,477,491,494,499,517,521,525,536,542,543,545,549,553,554,557,565,566,568,571,574,575,579,580,583,585,590,591,595,596,598,600,604,605,607,609,618,619,620,624,627,631,632,635,638,641,642,652,656,661,663,664,665,667,668,669,672,673,678,679,680,681,682,685,687,689,690,691,693,694,699,700,702,705,706,709,710,711,715,736,762,778,799,825 +0401_00381 10,11,12,19,20,21,179,180,256,284,285,287,309,333,334,340,342,345,347,353,356,357,367,371,372,381,382,383,385,407,417,421,431,435,441,442,444,447,453,463,471,491,499,517,521,525,536,538,542,543,545,549,553,557,565,568,571,572,574,575,579,580,583,585,591,596,598,600,604,607,609,618,619,620,632,635,638,641,642,652,656,661,664,665,668,669,678,679,680,681,682,685,689,690,691,693,694,697,699,700,702,705,706,709,710,711,715,736,762,778,799,825 +0401_00382 10,11,12,15,19,20,21,284,285,286,287,300,309,333,345,346,352,353,366,381,391,393,394,407,421,440,441,444,452,453,529,536,537,541,567,580,583,593,603,614,618,638,644,646,647,657,660,680,681,684,685,689,690,693,697,699,705 +0401_00383 10,11,19,20,179,180,256,284,285,287,309,333,334,342,345,347,353,356,357,367,371,372,382,383,385,407,417,421,431,435,437,442,444,447,449,471,491,494,499,517,521,525,536,542,543,549,553,554,557,565,571,574,575,579,580,583,585,591,596,598,600,604,607,609,618,619,620,624,635,638,641,642,652,656,661,665,668,669,672,673,678,679,680,681,685,689,690,693,694,705,706,709,710,711,715,778 +0401_00384 10,11,19,20,21,284,285,287,309,333,334,336,338,342,345,353,375,381,407,421,441,444,453,463,536,538,568,580,582,583,618,638,640,643,664,681,682,685,687,688,709,710,711,713 +0401_00385 10,11,15,19,20,144,146,147,284,285,286,287,300,333,334,335,345,352,353,375,391,393,394,421,440,444,452,536,580,583,593,614,644,646,651,657,684,685,686,688,709,711,712 +0401_00386 10,11,12,19,20,21,179,180,256,284,285,287,309,333,334,345,353,356,357,371,372,381,385,407,417,421,431,435,441,442,444,447,453,471,491,494,517,521,525,536,549,553,554,557,565,571,574,575,579,580,583,585,596,598,600,604,609,618,619,620,624,635,638,641,642,656,661,665,668,669,672,673,678,679,680,681,682,685,687,688,689,690,693,697,699,705,709,710,711,713,756,819 +0401_00387 10,11,12,15,16,19,20,34,144,146,147,151,154,284,285,286,287,294,300,309,333,339,341,345,346,350,352,353,354,366,369,376,381,391,393,394,407,413,421,441,444,452,453,508,529,536,541,561,570,580,583,587,593,612,614,618,637,638,644,646,647,655,659,680,681,684,685,689,690,693,697,699,705 +0401_00388 10,11,12,15,16,17,19,20,144,146,147,179,181,182,256,257,258,259,284,285,286,287,333,341,352,353,356,358,359,360,366,374,375,376,377,378,379,380,382,385,387,388,389,390,391,392,397,398,404,417,419,421,432,438,439,440,442,443,444,448,450,451,452,454,465,473,483,485,486,488,492,494,495,496,500,505,507,520,522,524,531,536,537,539,541,546,548,550,554,556,561,570,573,581,586,594,597,602,603,612,614,622,625,629,637,646,647,648,651,655,658,674,675 +0401_00389 10,11,12,19,20,21,179,180,256,284,285,287,309,333,334,342,345,353,356,357,367,371,372,375,381,382,383,385,406,407,417,421,431,435,441,442,444,447,453,471,477,491,494,499,521,525,536,542,543,545,549,553,554,557,565,566,568,571,574,575,576,579,580,583,585,590,591,595,596,598,600,604,605,607,609,618,619,620,624,627,631,632,635,638,640,641,642,652,654,656,661,663,664,665,667,668,669,672,673,678,679,680,681,682,685,687,689,690,691,693,694,699,700,701,702,705,706,709,710,711,715,736,741,762,778,799,804,825 +0401_00390 10,11,15,16,17,34,144,146,147,179,181,182,256,257,258,259,284,285,286,294,300,333,341,352,354,356,358,359,360,366,369,374,375,376,377,378,379,380,384,385,387,388,389,390,391,393,394,397,400,401,404,413,417,419,432,438,439,442,443,448,450,451,454,465,473,474,476,483,485,486,488,489,490,492,496,500,501,505,507,508,520,522,524,528,529,531,532,534,539,541,546,548,550,556,561,570,573,586,587,594,597,602,612,614,622,629,630,637,655,658,675 +0401_00391 10,11,19,20,179,180,256,284,285,287,309,333,334,342,345,353,356,357,371,372,375,382,383,385,407,417,431,435,442,447,471,491,499,517,521,525,542,543,545,549,553,557,565,568,571,574,575,579,583,585,591,596,600,604,607,609,618,619,620,632,635,638,641,642,652,656,661,664,665,668,669,678,679,680,681,689,690,700,709,710,711,715,736,762,778,799,825 +0401_00392 10,11,12,13,15,16,19,20,21,34,130,132,133,144,146,147,179,180,256,284,285,286,287,294,300,309,333,334,339,341,345,346,350,352,353,354,356,357,366,369,371,372,375,381,385,391,392,393,394,407,413,417,421,431,435,440,441,442,444,447,452,453,465,471,490,491,508,517,521,525,529,536,537,541,550,553,557,565,567,570,571,579,580,581,583,585,587,593,596,598,600,603,604,608,609,612,614,618,619,634,635,638,641,644,646,647,657,659,660,661,665,669,678,679,680,684,685,689,693,697,705,709,710,711 +0401_00393 10,11,12,19,20,21,179,180,256,284,285,287,309,333,334,342,345,353,356,357,367,371,372,375,381,382,383,385,406,407,417,421,431,435,441,442,444,447,453,471,477,491,499,517,521,525,536,542,543,545,549,553,557,565,566,568,571,574,575,579,580,583,585,590,591,595,596,598,600,604,605,607,609,618,619,620,627,631,632,635,638,641,642,652,656,661,663,664,665,667,668,669,678,679,680,681,685,689,690,691,693,694,697,699,700,701,702,705,706,709,710,711,715,736,762,778,799,825 +0401_00394 10,11,19,20,21,284,285,287,309,333,345,353,381,407,421,441,444,453,536,580,583,618,638,680,681,685,689,690,693,699,705 +0401_00395 10,11,19,20,21,284,285,287,309,333,334,336,345,353,375,381,407,421,441,444,453,536,580,583,618,638,680,681,685,690,693,709,710,711 +0401_00396 10,11,12,15,179,180,186,187,193,194,284,285,286,300,333,334,336,337,341,345,352,394,583,593,644,680,684,689,697,698,709,710,711,798,801 +0401_00397 10,11,12,13,15,16,17,19,20,21,179,180,184,185,186,191,192,193,256,284,285,286,287,300,309,333,334,340,341,342,345,346,347,352,353,356,357,358,359,360,366,367,371,372,375,376,377,378,380,382,385,387,388,390,391,392,393,394,397,398,400,401,404,407,417,419,421,431,432,435,438,439,440,442,443,444,447,450,451,452,454,465,471,473,483,485,486,488,489,491,495,496,500,503,505,507,520,521,522,524,525,528,531,536,537,539,540,541,546,547,548,550,553,556,557,561,565,567,568,570,571,572,573,577,578,579,581,583,585,586,593,594,596,597,600,601,603,604,608,609,612,614,618,619,629,634,635,637,638,639,640,641,646,648,651,655,657,658,660,661,664,665,666,669,675,678,679,680,681,682,683,684,689,692,697,703,709,710,711,713,717,738,756,771,780,801,819,834 +0401_00398 10,11,19,20,179,180,256,284,285,287,309,333,334,342,345,353,356,357,371,372,381,382,383,385,407,417,421,431,435,441,442,444,447,453,471,491,494,499,517,521,525,536,542,543,549,553,554,557,565,571,574,575,579,580,583,585,591,596,598,600,604,607,609,618,619,620,624,635,638,641,642,652,656,661,665,668,669,672,673,678,679,680,681,682,685,687,689,690,693,699,700,705,709,710,711,736,799 +0401_00399 10,11,12,15,16,19,144,146,147,179,180,256,257,258,284,285,286,287,300,333,334,341,345,346,352,353,356,357,358,359,366,371,372,373,374,377,378,385,386,387,388,391,393,394,397,400,401,404,417,419,421,431,432,435,436,438,440,442,443,444,446,447,448,450,452,454,465,471,473,483,491,492,496,503,507,517,521,522,524,525,528,529,531,536,539,540,541,546,547,550,553,556,557,565,571,577,578,579,580,583,585,586,593,596,598,600,601,604,608,609,614,619,629,634,635,641,644,657,658,661,665,666,669,678,679,680,684,685,686,689,693,696,697,698,705,708,709,710,711,713,759,822 +0401_00400 10,11,12,15,19,20,179,180,256,284,285,286,287,300,309,333,334,345,346,352,353,356,357,366,371,372,381,385,391,393,394,407,417,421,431,435,440,441,442,444,447,452,453,471,491,517,521,525,529,536,537,541,553,557,565,567,571,579,580,583,585,593,596,598,600,603,604,608,609,614,619,635,641,644,646,647,657,660,661,665,669,678,679,680,684,685,689,693,697,705,709,710,711 +0401_00401 10,11,12,15,16,19,20,21,179,180,256,284,285,286,287,300,309,333,334,339,341,345,346,352,353,356,357,366,367,371,372,375,381,385,391,393,394,406,407,417,421,431,435,440,441,442,444,447,452,453,471,491,517,521,525,529,536,537,541,553,557,565,567,570,571,579,580,581,583,585,593,596,600,603,604,608,609,612,614,616,618,619,635,638,639,641,644,646,647,657,660,661,665,669,678,679,680,681,683,684,685,686,687,688,689,690,693,697,699,705,709,710,711 +0401_00402 10,11,19,20,284,285,287,309,333,334,338,342,345,353,375,381,407,421,441,444,453,463,536,538,568,580,583,618,638,664,709,711 +0401_00403 10,11,15,19,20,179,180,256,284,285,286,287,300,309,333,334,342,345,352,353,356,357,371,372,382,383,385,394,407,417,421,431,435,440,442,444,447,452,465,471,491,494,499,517,521,525,536,542,543,549,550,553,554,557,565,571,574,575,579,580,582,583,585,591,593,596,598,600,604,607,608,609,618,619,620,624,626,634,635,638,639,641,642,643,652,656,661,665,668,669,672,673,678,679,680,681,684,685,689,690,693,699,705,709,710,711,757,820 +0401_00404 10,11,12,15,19,20,179,180,256,284,285,286,287,300,309,333,334,345,346,352,353,356,357,366,371,372,375,381,385,391,393,394,407,417,421,431,435,440,441,442,444,447,452,453,465,471,491,494,517,521,525,529,536,537,541,550,553,554,557,565,567,571,579,580,583,585,593,596,598,600,603,604,608,609,614,619,624,629,634,635,641,646,647,657,660,661,665,669,672,673,678,679,680,684,685,689,693,697,705,709,710,711,713,756,819 +0401_00405 10,11,12,15,19,179,180,256,284,285,286,287,300,333,334,345,346,352,356,357,366,367,371,372,385,391,393,394,417,421,431,435,442,447,449,452,465,471,491,517,521,525,529,541,550,553,557,565,571,579,583,585,593,596,600,604,608,609,614,619,629,634,635,641,646,647,661,665,669,678,679,680,684,689,709,710,711 +0401_00406 10,11,15,19,20,179,180,256,284,285,286,287,300,309,333,334,341,345,352,353,356,357,371,372,377,378,381,385,394,407,417,421,431,435,438,441,442,444,447,450,453,465,471,491,494,503,517,521,525,536,546,547,549,550,553,554,557,565,571,574,575,579,580,581,583,585,593,596,598,600,601,604,608,609,618,619,620,624,625,634,635,638,639,641,642,644,656,661,665,666,668,669,672,673,674,678,679,680,681,684,685,689,690,693,699,705,709,710,711,759,822 +0401_00407 10,11,12,13,19,20,21,179,180,182,186,187,193,256,257,258,260,284,285,287,309,333,334,342,345,353,356,357,367,371,372,375,382,383,385,386,406,407,410,417,421,431,433,435,442,444,447,463,471,477,491,494,499,517,521,525,536,538,542,543,545,549,553,554,557,565,566,568,571,574,575,576,579,580,582,583,585,589,590,591,595,596,598,600,604,605,607,609,615,618,619,620,621,624,626,627,631,632,633,635,638,640,641,642,643,652,654,656,661,663,664,665,667,668,669,672,673,678,679,680,681,682,685,687,689,690,691,693,694,697,698,699,700,701,702,705,706,709,710,711,715,736,741,757,762,778,799,804,820,825 +0401_00408 10,11,19,20,179,182,256,257,284,285,287,309,333,342,345,347,353,356,367,371,372,375,382,383,385,406,407,410,417,421,433,435,437,442,444,447,449,463,471,477,491,494,499,517,521,525,536,538,542,543,545,549,553,554,557,565,566,568,571,574,575,579,580,582,583,585,589,590,591,595,596,598,604,605,607,609,615,618,619,620,621,624,626,627,631,632,633,635,638,641,642,643,652,656,661,663,664,665,667,668,669,672,673,678,679,680,681,682,685,687,689,690,693,699,705 +0401_00409 10,11,12,15,19,20,144,146,147,179,180,256,257,258,284,285,286,287,300,309,333,334,341,342,345,346,352,353,356,357,358,359,366,371,372,373,374,377,378,381,385,386,387,388,391,393,394,397,400,401,404,407,417,419,421,431,432,433,435,436,438,441,442,443,444,446,447,448,450,453,454,463,465,471,473,483,491,492,496,503,507,517,521,522,524,525,528,529,531,536,538,539,540,541,546,547,550,553,556,557,565,571,577,578,579,580,583,585,586,593,596,598,600,601,604,608,609,614,618,619,629,634,635,638,641,644,657,658,661,665,666,669,678,679,680,681,684,685,686,689,690,692,693,696,697,698,699,700,703,705,708,709,710,711,713,759,822 +0401_00410 10,11,12,19,20,21,179,180,256,284,285,287,309,333,334,340,342,345,347,353,356,357,367,371,372,381,382,383,385,407,417,421,431,435,441,442,444,447,453,463,471,491,499,517,521,525,536,538,542,543,549,553,557,565,568,571,572,574,575,579,580,583,585,591,596,598,600,604,607,609,618,619,620,635,638,641,642,652,656,661,664,665,668,669,678,679,680,681,685,689,690,691,693,697,699,702,705,709,710,711,715,778 +0401_00411 10,11,12,19,20,21,179,180,256,284,285,287,309,333,334,342,345,353,356,357,367,371,372,375,381,382,383,385,406,407,417,421,431,435,441,442,444,447,453,471,477,491,494,499,517,521,525,536,542,543,549,553,554,557,565,566,571,574,575,576,579,580,582,583,585,590,595,596,598,600,604,605,607,609,618,619,620,624,626,627,635,638,640,641,642,643,652,654,656,661,665,667,668,669,672,678,679,680,681,685,689,690,691,693,699,701,702,705,709,710,711,741,757,804,820 +0401_00412 10,11,12,15,16,19,20,144,146,147,179,180,256,257,258,284,285,286,287,300,333,334,339,341,345,346,347,352,353,356,357,358,359,366,367,371,372,373,374,375,377,378,381,385,386,387,388,391,393,394,397,400,401,404,406,417,419,421,431,432,435,436,438,441,442,443,444,446,447,448,450,453,454,465,471,473,483,491,492,496,503,507,517,521,522,524,525,528,529,531,536,537,539,540,541,546,547,550,553,556,557,565,567,571,577,578,579,580,583,585,586,593,596,600,601,604,608,609,614,615,616,619,629,634,635,638,641,644,657,658,661,665,666,669,678,679,680,681,684,685,689,690,692,693,696,697,698,699,700,703,705,709,710,711,713,759,822 +0401_00413 10,11,12,15,19,144,146,147,179,180,256,257,258,284,285,286,287,300,309,333,334,341,342,345,346,352,353,356,357,358,359,366,371,372,373,374,377,378,382,383,385,386,387,388,391,393,394,397,400,401,404,407,417,419,431,432,435,436,438,442,443,446,447,448,450,454,462,465,471,473,483,491,492,496,498,499,503,507,517,521,522,524,525,528,529,531,539,540,541,542,543,544,546,547,549,550,553,556,557,565,567,571,574,575,577,578,579,583,585,586,588,591,593,596,600,601,604,607,608,609,614,618,619,620,629,634,635,638,639,641,642,644,652,653,656,657,658,660,661,665,666,668,669,678,679,680,681,684,689,690,697,699,709,710,711,759,822 +0401_00414 10,11,12,15,16,19,20,21,34,284,285,286,287,294,300,309,333,339,341,345,346,350,352,353,354,366,369,381,391,393,394,407,414,421,440,441,444,452,453,529,536,537,541,567,570,580,583,593,603,612,614,618,638,644,646,647,657,660,681,684,685,686,692,694,695,696,703 +0401_00415 10,11,12,19,20,179,180,256,284,285,287,309,333,334,342,345,353,356,357,371,372,381,382,383,385,407,417,421,431,435,441,442,444,447,453,471,491,499,517,521,525,542,543,549,553,554,557,565,571,574,575,579,583,585,591,596,600,604,607,609,618,619,620,635,638,641,642,652,656,661,665,668,669,672,673,678,679,680,681,689,690,709,710,711,715,778 +0401_00416 10,11,19,20,284,285,287,309,333,334,336,340,342,345,347,353,367,375,381,407,421,441,444,453,463,536,538,568,572,580,583,618,638,664,681,685,709,710 +0401_00417 10,11,19,20,284,285,287,309,333,334,336,340,342,345,347,353,367,375,381,407,421,441,444,453,463,536,538,568,572,580,583,618,638,664,681,685,709,710 +0401_00418 10,11,12,15,16,17,144,146,147,179,181,182,256,257,258,259,284,285,286,300,333,334,341,345,346,352,356,358,359,360,366,374,375,376,377,378,379,380,385,387,388,389,390,391,393,394,397,400,401,404,417,419,431,432,435,438,439,442,443,447,448,450,451,454,465,473,483,485,486,488,489,492,496,500,505,507,520,522,524,525,528,529,531,539,541,546,548,550,556,561,570,573,586,594,597,600,602,612,614,622,629,637,644,655,657,658,675 +0401_00419 10,11,12,15,19,144,149,150,179,180,256,284,285,286,287,300,333,334,341,345,352,353,356,357,371,372,377,378,385,391,393,394,417,421,431,435,438,440,442,444,447,450,452,465,471,491,496,503,517,521,525,536,546,547,550,553,557,565,571,579,580,583,585,586,593,596,598,600,601,604,608,609,614,619,629,634,635,641,644,646,657,658,661,665,666,669,678,679,680,684,685,686,689,693,697,705,709,710,711,759,822 +0401_00420 10,11,12,15,16,19,20,144,146,147,284,285,286,287,300,309,333,339,341,345,346,352,353,366,375,376,381,391,393,394,407,421,441,444,452,453,529,536,541,561,570,580,583,593,612,614,618,637,638,644,646,647,655,680,681,684,685,689,690,693,697,699,705 +0401_00421 10,11,12,19,20,21,179,180,256,284,285,287,309,333,334,342,345,353,356,357,367,371,372,375,381,382,383,385,406,407,417,421,431,435,441,442,444,447,453,471,477,491,499,517,521,525,542,543,545,549,553,554,557,565,566,568,571,574,575,579,583,585,590,591,595,596,600,604,605,607,609,618,619,620,627,631,632,635,638,641,642,652,656,661,663,664,665,667,668,669,672,673,678,679,680,681,689,690,700,709,710,711,715,736,762,778,799,825 +0401_00422 10,11,12,15,19,20,284,285,286,287,300,309,333,334,336,339,341,345,346,352,353,366,375,381,391,393,394,407,421,440,441,444,452,453,529,536,537,541,567,580,583,593,603,614,618,638,644,646,647,657,660,681,685,709,710 +0401_00423 10,11,12,19,20,179,180,256,284,285,287,309,333,334,336,342,345,353,356,357,371,372,375,381,382,383,385,407,417,421,431,435,441,442,444,447,453,471,491,499,517,521,525,536,542,543,549,553,557,565,571,574,575,579,580,583,585,591,596,598,600,604,607,609,618,619,620,635,638,641,642,652,656,661,665,668,669,678,679,680,681,685,689,690,693,697,698,699,700,705,709,710,711,713,715,778 +0401_00424 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10,11,12,15,16,19,20,144,146,147,179,180,256,257,258,284,285,286,287,300,309,333,334,339,341,345,346,352,353,356,357,358,359,366,371,372,373,374,375,377,378,381,385,386,387,388,391,393,394,397,400,401,404,407,417,419,421,431,432,435,436,438,440,441,442,443,444,446,447,448,450,452,453,454,465,471,473,483,491,492,496,503,507,517,521,522,524,525,528,529,531,536,537,539,540,541,546,547,550,553,556,557,565,567,571,577,578,579,580,583,585,586,593,596,598,600,601,603,604,608,609,614,618,619,629,634,635,641,644,646,647,657,658,660,661,665,666,669,678,679,680,684,685,686,689,693,696,697,698,705,708,709,710,711,713,759,822 +0401_00430 10,11,12,15,19,20,179,180,256,284,285,286,287,300,309,333,334,339,341,345,346,352,353,356,357,366,371,372,375,381,385,391,393,394,407,417,421,431,435,440,441,442,444,447,452,453,471,491,517,521,525,529,536,537,541,553,557,565,567,571,579,580,583,585,593,596,600,603,604,608,609,614,618,619,635,638,641,644,646,647,657,660,661,665,669,678,679,680,681,684,685,689,690,693,697,699,705,709,710,711 +0401_00431 10,11,12,19,20,179,180,256,284,285,287,309,333,334,340,342,345,347,353,356,357,367,371,372,381,385,407,417,421,431,435,441,442,444,447,453,463,471,491,517,521,525,536,538,553,557,565,568,571,572,579,580,583,585,596,600,604,609,618,619,635,638,641,642,656,661,664,665,669,678,679,680,681,685,689,690,693,697,699,705,709,710,711 +0401_00432 10,11,12,19,20,179,180,256,284,285,287,309,333,334,340,342,345,347,353,356,357,367,371,372,381,385,407,417,421,431,435,441,442,444,447,453,463,471,491,517,521,525,536,538,553,557,565,568,571,572,579,580,583,585,596,600,604,609,618,619,635,638,641,642,656,661,664,665,669,678,679,680,681,685,689,690,693,697,699,705,709,710,711 +0401_00433 10,11,12,15,19,20,284,285,286,287,300,309,333,345,346,352,353,366,375,381,391,393,394,407,421,440,441,444,452,453,529,536,537,541,567,580,583,593,603,614,644,646,647,657,660,680,684,685,693 +0401_00434 10,11,12,15,16,19,20,144,146,147,179,180,256,257,258,284,285,286,287,300,333,334,341,342,345,346,352,353,356,357,358,359,366,367,371,372,373,374,375,377,378,382,383,385,386,387,388,391,393,394,397,400,401,404,406,417,419,421,431,432,435,436,438,440,442,443,444,446,447,448,450,452,454,465,471,473,477,483,491,492,496,499,503,507,517,521,522,524,525,528,529,531,539,540,541,542,543,546,547,549,550,553,556,557,565,566,571,574,575,577,578,579,583,585,586,590,593,595,596,600,601,604,605,607,608,609,614,619,620,627,629,634,635,638,641,642,644,646,647,652,656,657,658,661,665,666,667,669,678,679,680,681,683,684,689,690,692,697,698,699,700,703,709,710,711,713,722,736,759,785,799,822 +0401_00435 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10,11,12,19,20,179,180,256,284,285,287,309,333,334,342,345,353,356,357,371,372,375,382,383,385,407,417,421,431,433,435,442,444,447,471,491,494,499,517,521,525,536,542,543,549,553,554,557,565,571,574,575,576,579,580,582,583,585,591,596,598,600,604,607,609,618,619,620,624,626,635,638,640,641,642,643,652,654,656,661,665,668,669,672,673,678,679,680,681,685,689,690,691,693,694,697,699,702,705,706,709,710,711,715,741,757,778,804,820 +0401_00437 10,11,12,19,20,179,180,256,284,285,287,309,333,334,342,345,353,356,357,371,372,381,382,383,385,407,417,421,431,435,441,442,444,447,453,471,491,499,517,521,525,542,543,549,553,554,557,565,571,574,575,579,583,585,591,596,600,604,607,609,618,619,620,635,638,641,642,652,656,661,665,668,669,672,673,678,679,680,681,689,690,700,709,710,711,736,799 +0401_00438 10,11,12,19,20,179,180,256,284,285,287,309,333,342,345,353,356,367,371,372,375,382,383,385,406,407,417,435,442,447,471,477,491,499,521,525,542,543,549,553,557,565,566,571,574,575,576,579,583,585,590,591,595,596,600,604,605,607,609,618,619,620,627,635,638,640,641,642,652,654,656,661,665,667,668,669,678,679,680,681,690,691,701,702,741,804 +0401_00439 1,10,11,12,15,19,20,144,146,147,179,180,256,257,258,284,285,286,287,300,309,333,334,341,345,346,352,353,356,357,358,359,366,371,372,373,374,377,378,381,385,386,387,388,391,393,394,397,400,401,404,407,417,419,421,431,432,435,436,438,441,442,443,444,446,447,448,450,453,454,465,471,473,483,491,492,496,503,507,517,521,522,524,525,528,529,531,536,539,540,541,546,547,550,553,556,557,565,571,577,578,579,580,583,585,586,593,596,598,600,601,604,608,609,614,618,619,629,634,635,638,641,642,644,656,657,658,661,665,666,669,678,679,680,681,683,684,685,686,689,690,692,693,696,697,698,699,703,704,705,708,709,710,711,713,759,822 +0401_00440 10,11,12,15,19,20,179,180,256,284,285,286,287,300,309,333,334,345,346,352,353,356,357,366,371,372,381,385,391,393,394,407,417,421,431,435,440,441,442,444,447,452,453,465,471,491,517,521,525,529,537,541,553,554,557,565,567,571,579,583,585,596,600,603,604,609,619,635,641,644,646,647,657,660,661,665,669,672,673,678,679,680,689,709,710,711 +0401_00441 10,11,15,19,20,179,180,256,284,285,286,287,302,309,333,341,342,345,352,353,356,371,372,377,378,382,383,385,396,402,407,417,424,435,438,442,447,450,455,456,465,471,491,499,503,515,517,521,525,542,543,546,547,549,550,553,557,559,565,571,574,575,579,583,585,591,593,596,600,601,604,607,608,609,618,619,620,634,635,638,641,642,652,656,661,665,666,668,669,678,679,680,681,683,684,690,722,785 +0401_00442 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10,11,12,13,15,19,20,179,180,186,187,256,258,284,285,286,287,300,309,333,334,339,340,341,342,345,346,347,352,353,356,357,366,367,371,372,375,382,383,385,386,391,393,394,406,407,417,431,435,442,447,471,477,491,499,517,521,525,529,541,542,543,549,553,557,565,566,567,568,571,572,574,575,579,583,585,590,595,596,600,604,605,607,609,614,615,619,620,621,627,633,635,638,639,641,642,644,652,656,657,660,661,663,664,665,667,669,678,679,680,681,689,690,697,699,700,709,710,711,713,736,756,757,799,819,820 +0401_00453 10,11,19,20,21,284,285,287,333,345,347,353,367,375,381,406,421,441,444,453,536,582,589,615,640,643 +0401_00454 10,11,12,19,20,21,22,179,180,182,186,187,193,256,257,258,260,284,285,287,309,333,334,342,345,353,356,357,371,372,382,383,385,386,406,407,410,417,421,431,433,435,442,444,447,463,471,477,491,494,499,521,525,536,538,542,543,545,549,553,554,557,565,566,568,571,574,575,576,579,580,582,583,585,589,590,591,595,596,598,600,604,605,607,609,615,618,619,620,621,624,626,627,631,632,633,635,638,640,641,642,643,652,654,656,661,663,664,665,667,668,669,672,673,678,679,680,681,682,685,687,689,690,691,693,694,697,698,699,700,701,702,705,706,709,710,711,715,736,741,757,762,778,799,804,820,825 +0401_00455 10,11,12,19,20,21,179,180,256,284,285,287,309,333,334,342,345,347,353,356,357,367,371,372,375,381,382,383,385,406,407,417,421,431,435,441,442,444,447,453,471,491,494,499,521,525,536,542,543,545,549,553,554,557,565,568,571,574,575,576,579,580,583,585,591,595,596,598,600,604,605,607,609,615,618,619,620,624,632,635,638,640,641,642,652,654,656,661,664,665,667,668,669,672,673,678,679,680,681,682,685,687,689,690,691,693,694,699,700,701,702,705,706,709,710,711,715,736,741,762,778,799,804,825 +0401_00456 10,11,12,13,15,16,19,20,34,144,146,147,179,180,181,182,186,256,257,258,259,260,284,285,286,287,294,300,333,334,341,342,345,346,350,352,353,354,356,357,358,359,366,367,369,371,372,373,374,375,376,377,378,380,382,383,385,387,388,390,391,393,394,397,400,401,404,406,413,415,417,419,431,432,435,436,438,442,443,446,447,448,450,451,454,458,465,466,469,471,473,474,476,477,479,483,485,486,488,489,490,491,492,496,499,500,503,505,507,508,517,520,521,522,524,525,528,531,539,540,541,542,543,546,547,548,549,550,553,556,557,561,565,566,570,571,573,574,575,577,578,579,583,585,586,587,590,593,595,596,597,600,601,604,605,607,608,609,612,614,619,620,627,629,634,635,637,638,639,641,642,644,652,653,655,656,657,658,661,665,666,667,669,675,678,679,680,681,683,684,690,692,703,704,709,710,711,722,743,771,785,806,834 +0401_00457 10,11,12,13,15,19,179,180,186,187,256,258,284,285,286,287,333,334,340,342,345,346,347,352,353,356,357,366,367,371,372,375,385,391,392,406,417,431,435,442,447,471,491,517,521,525,541,549,553,557,565,567,571,574,575,579,583,585,595,596,600,604,605,609,615,616,619,620,635,638,641,642,656,660,661,665,667,669,678,679,680,681,689,690,697,698,699,709,710,711 +0401_00458 10,11,12,19,20,21,179,180,256,284,285,287,309,333,334,342,345,353,356,357,367,371,372,375,381,382,383,385,406,407,417,421,431,435,441,442,444,447,453,471,477,491,494,499,517,521,525,536,542,543,545,549,553,554,557,565,566,568,571,574,575,579,580,583,585,590,591,595,596,598,600,604,605,607,609,618,619,620,624,627,631,632,635,638,641,642,652,656,661,663,664,665,667,668,669,672,673,678,679,680,681,682,685,687,689,690,691,693,694,699,700,701,702,705,706,709,710,711,715,736,762,778,799,825 +0401_00459 10,11,12,15,19,20,179,180,256,284,285,286,287,300,333,334,341,345,347,352,353,356,357,367,371,372,375,377,378,381,385,394,406,417,421,431,435,438,441,442,444,447,450,453,465,471,491,494,503,517,521,525,536,546,547,549,550,553,554,557,565,571,574,575,579,580,583,585,593,595,596,598,600,601,604,605,608,609,615,619,620,624,634,635,638,641,642,644,656,661,665,666,667,669,672,673,678,679,680,681,684,685,689,690,692,693,696,699,704,705,708,709,710,711,717,780 +0401_00460 10,11,12,15,179,180,186,187,193,194,284,285,286,300,333,334,335,336,337,341,345,352,375,394,583,593,644,680,684,689,697,698,709,710,711,712,798,801 +0401_00461 10,11,12,15,19,144,149,150,179,180,256,284,285,286,287,300,333,334,336,341,345,352,353,356,357,371,372,375,377,378,385,391,393,394,417,421,431,435,438,440,442,444,447,450,452,465,471,491,496,503,517,521,525,536,546,547,550,553,557,565,571,579,580,583,585,586,593,596,598,600,601,604,608,609,614,619,629,634,635,641,644,646,657,658,661,665,666,669,678,679,680,684,685,686,689,693,697,698,705,709,710,711,713,759,822 +0401_00462 10,11,12,13,15,16,19,20,21,179,183,284,285,286,287,300,333,334,339,340,341,342,345,346,347,352,353,366,367,375,381,391,393,394,406,417,421,431,435,440,441,442,444,447,452,453,491,525,529,536,541,554,557,567,570,574,580,583,593,595,600,612,614,615,616,620,638,639,641,644,646,647,657,660,661,667,672,673,679,680,681,683,684,685,686,689,690,692,693,696,699,703,704,705,708 +0401_00463 10,11,12,19,20,21,22,179,182,284,285,287,309,333,340,342,345,347,348,353,367,368,381,406,407,564,568,572,583,611,615,618,638,640,662,663,664,680,681,682,690,691,701,702 +0401_00464 10,11,12,13,15,16,17,19,20,21,34,144,146,147,179,180,181,182,186,188,189,193,256,257,258,259,260,284,285,286,287,294,300,301,306,333,334,341,342,345,346,347,352,353,354,356,357,358,359,360,366,367,371,372,375,376,377,378,380,382,383,384,385,387,388,390,391,392,393,394,397,400,401,404,406,415,417,419,421,423,431,432,435,438,439,440,442,443,444,447,450,451,452,454,458,460,465,466,468,471,473,477,478,483,484,485,486,487,488,489,491,494,495,496,499,500,505,507,516,517,518,520,521,524,525,528,531,532,533,536,537,539,540,541,542,543,546,548,549,550,553,554,556,557,561,565,566,570,571,573,574,575,577,579,580,581,583,585,586,590,593,594,595,596,597,600,601,602,603,604,605,607,608,609,612,614,615,617,619,620,621,622,624,625,627,629,633,634,635,636,637,638,639,641,642,645,646,648,652,655,656,657,658,661,665,666,667,669,672,674,675,678,679,680,681,684,689,690,699,709,710,711,721,737,757,784,800,820 +0401_00465 10,11,12,13,15,19,179,180,186,187,214,220,256,258,284,285,286,287,333,334,342,345,346,347,352,353,356,357,366,367,371,372,375,382,383,385,391,392,406,417,431,435,442,447,471,477,491,499,517,521,525,541,542,543,549,553,557,565,566,571,574,575,579,583,585,590,595,596,600,604,605,607,609,614,615,619,620,621,627,633,635,638,641,642,652,656,661,665,667,669,678,679,680,681,689,690,697,698,699,700,709,710,711,713,756,757,819,820 +0401_00466 10,11,12,19,20,21,179,180,256,284,285,287,309,333,334,342,345,353,356,357,367,371,372,375,381,382,383,385,406,407,417,421,431,435,441,442,444,447,453,471,477,491,494,499,517,521,525,536,542,543,549,553,554,557,565,566,571,574,575,576,579,580,582,583,585,590,591,595,596,598,600,604,605,607,609,618,619,620,624,626,627,635,638,640,641,642,643,652,656,661,665,667,668,669,672,673,678,679,680,681,682,685,687,689,690,693,699,700,705,709,710,711,720,736,757,783,799,820 +0401_00467 10,11,19,20,21,179,182,284,285,287,309,333,340,342,345,347,348,353,367,368,381,406,407,564,568,572,583,615,618,638,640,662,663,664,680,681,682,690,691,702 +0401_00468 10,11,19,20,21,179,182,284,285,287,309,333,340,342,345,347,348,353,367,368,381,406,407,564,568,572,583,615,618,638,640,662,663,664,680,681,682,690,691,702 +0401_00469 10,11,19,20,21,179,182,284,285,287,309,333,340,342,345,347,348,353,367,368,381,406,407,564,568,572,583,615,618,638,640,662,663,664,680,681,682,690,691,702 +0401_00470 10,11,19,20,21,179,182,284,285,287,309,333,340,342,345,347,353,367,381,406,407,564,568,572,583,615,618,638,640,662,663,664,680,681,682,690,691,702 +0401_00471 10,11,19,20,21,179,182,284,285,287,309,333,340,342,345,347,348,353,367,368,381,406,407,564,568,572,583,615,618,638,640,662,663,664,680,681,682,690,691,702 +0401_00472 10,11,12,13,15,16,19,20,21,34,179,180,186,187,214,219,220,256,258,284,285,286,287,294,333,334,340,341,342,345,346,347,350,352,353,354,356,357,366,367,369,371,372,375,377,378,381,382,383,384,385,391,392,406,413,417,421,431,435,438,440,441,442,444,447,450,452,453,463,465,471,477,491,496,499,501,503,508,517,521,525,532,533,534,536,538,541,542,543,546,547,549,550,553,557,565,566,567,570,571,574,575,579,580,583,585,586,587,590,593,595,596,600,601,604,605,606,607,608,609,612,614,615,616,619,620,627,629,634,635,638,641,642,646,647,652,656,657,658,659,660,661,665,666,667,669,678,679,680,681,684,685,689,690,693,697,699,705,709,710,711,715,768,778,831 +0401_00473 10,11,12,15,16,17,19,20,179,180,181,182,186,188,189,193,256,257,258,259,260,284,285,286,287,300,333,334,341,345,352,353,356,357,358,359,360,371,372,375,376,377,378,379,380,382,385,387,388,389,390,391,393,394,397,400,401,404,417,419,421,431,432,435,438,439,440,442,443,444,447,450,451,452,454,465,471,473,483,485,486,488,489,491,494,495,496,500,503,505,507,520,521,524,525,528,531,536,537,539,540,546,547,548,550,553,554,556,557,561,565,570,571,573,577,578,579,581,583,585,586,593,594,596,597,600,601,602,603,604,608,609,612,614,619,622,625,629,634,635,637,641,646,648,651,655,657,658,661,665,666,669,674,675,678,679,680,684,689,697,709,710,711,713,717,738,756,771,780,801,819,834 +0401_00474 10,11,12,13,19,20,21,22,179,182,284,285,287,333,340,342,345,347,348,353,367,368,375,381,406,421,441,444,453,564,568,583,611,615,638,640,662,663,680,681,682,690,691,701,702 +0401_00475 10,11,12,19,20,179,180,256,284,285,287,309,333,334,345,353,356,357,371,372,381,385,407,417,418,421,428,431,435,441,442,444,447,453,461,471,491,517,521,525,553,557,565,571,579,583,585,596,600,604,609,619,635,641,661,665,669,678,679,680,689,709,710,711 +0401_00476 10,11,12,19,20,21,284,285,287,309,333,345,353,381,407,421,441,444,453,536,580,583,618,638,680,681,685,689,690,693,697,699,705 +0401_00477 10,11,12,13,15,16,19,20,21,179,180,186,187,256,258,284,285,286,287,333,334,335,336,342,345,346,352,353,356,357,366,367,371,372,375,382,383,385,391,392,406,417,420,430,431,435,442,447,471,477,491,499,517,521,525,541,542,543,545,549,553,557,565,566,568,569,571,574,575,579,583,585,590,593,595,596,600,604,605,607,608,609,614,619,620,627,631,635,638,641,642,652,656,657,661,663,665,667,669,677,678,679,680,681,684,689,690,692,697,698,699,700,703,709,710,711,712,713,715,736,762,778,799,825 +0401_00478 10,11,12,15,19,20,21,284,285,286,287,333,340,342,345,346,347,352,353,366,367,375,381,391,392,406,421,441,444,453,536,541,567,580,582,583,593,614,615,616,638,640,643,660,680,681,683,685,686,689,690,693,697,699,705 +0401_00479 10,11,12,15,19,20,144,146,147,179,180,256,257,258,284,285,286,287,300,309,333,334,341,345,346,352,353,356,357,358,359,366,371,372,373,374,377,378,381,385,386,387,388,391,393,394,397,400,401,404,407,417,419,421,431,432,435,436,438,441,442,443,444,446,447,448,450,453,454,465,471,473,483,491,492,496,503,507,517,521,522,524,525,528,529,531,536,539,540,541,546,547,550,553,556,557,565,571,577,578,579,580,583,585,586,593,596,600,601,604,608,609,614,618,619,629,634,635,638,641,644,657,658,661,665,666,669,678,679,680,681,684,685,689,690,692,693,696,697,698,699,700,703,705,709,710,711,713,759,822 +0401_00480 10,11,12,15,19,20,144,146,147,179,180,256,257,258,284,285,286,287,300,309,333,334,341,345,346,352,353,356,357,358,359,366,371,372,373,374,377,378,381,385,386,387,388,391,393,394,397,400,401,404,407,417,419,421,431,432,435,436,438,441,442,443,444,446,447,448,450,453,454,465,471,473,483,491,492,496,503,507,517,521,522,524,525,528,529,531,539,540,541,546,547,550,553,554,556,557,565,571,574,577,578,579,583,585,586,593,596,600,601,604,608,609,614,619,620,629,634,635,641,644,657,658,661,665,666,668,669,672,673,678,679,680,684,689,697,698,709,710,711,713,759,822 +0401_00481 10,11,12,13,15,16,19,20,21,179,180,184,185,186,187,193,256,258,284,285,286,287,300,302,333,334,336,341,345,346,347,352,353,356,357,366,367,371,372,375,377,378,381,385,391,392,393,394,396,402,406,417,421,424,431,435,438,441,442,444,447,450,453,455,456,465,471,491,503,515,517,521,525,536,541,546,547,550,553,554,557,559,565,567,571,574,579,580,583,585,593,595,596,600,601,604,608,609,614,615,616,619,620,629,634,635,638,641,644,657,660,661,665,666,667,669,672,674,678,679,680,681,684,685,689,690,691,693,694,695,697,698,699,701,705,709,710,711,713,738,801 +0401_00482 10,11,12,15,19,34,35,144,147,284,285,286,287,294,300,333,345,350,352,353,354,369,394,421,440,444,452,536,580,583,593,644,680,684,685,689,693,697,705 +0401_00483 10,11,12,19,20,21,284,285,287,333,345,347,353,367,375,381,406,421,441,444,453,536,580,615,638,682,687,688 +0401_00484 10,11,12,13,15,16,19,20,21,144,146,147,179,180,284,285,286,287,300,309,333,334,336,339,341,345,346,347,352,353,366,367,375,381,391,392,393,394,406,407,421,440,441,444,452,453,529,536,537,541,567,570,580,583,593,603,612,614,615,616,618,638,644,646,647,657,660,680,681,684,685,689,690,692,693,696,697,699,703,704,705,708,709,710,711,822 +0401_00485 10,11,12,13,19,20,144,145,179,180,183,186,187,193,256,284,285,287,309,333,334,335,336,340,342,345,347,353,356,357,367,371,372,375,382,383,385,407,417,431,435,442,447,471,491,499,517,521,525,542,543,549,553,557,565,568,571,572,574,575,579,583,585,591,596,600,604,607,609,618,619,620,635,638,641,642,652,656,661,664,665,668,669,678,679,680,681,689,690,691,697,698,699,700,709,710,711,712,713,715,736,756,777,778,798,799,819,841,861,862,867 +0401_00486 10,11,12,13,15,19,179,180,186,187,256,258,284,285,286,287,300,333,334,340,342,345,346,347,352,353,356,357,366,367,371,372,375,382,383,385,391,393,394,406,417,431,435,442,447,471,477,491,499,517,521,525,529,541,542,543,549,553,557,565,566,571,574,575,579,583,585,590,593,595,596,600,604,605,607,609,614,615,619,620,621,627,633,635,638,639,641,642,644,652,656,661,665,667,669,678,679,680,681,684,689,690,697,699,709,710,711,757,820 +0401_00487 10,11,12,15,144,146,147,179,180,256,257,258,284,285,286,300,333,334,341,345,346,352,356,357,358,359,366,371,372,373,374,377,378,385,386,387,388,391,393,394,397,400,401,404,417,419,431,432,435,436,438,442,443,446,447,448,450,454,465,471,473,483,491,492,496,503,507,517,521,522,524,525,528,529,531,539,540,541,546,547,550,553,556,557,565,571,577,578,579,583,585,586,593,596,600,601,604,608,609,614,619,629,634,635,641,644,657,658,661,665,666,669,678,679,680,684,689,697,709,710,711,759,822 +0401_00488 10,11,12,13,15,19,179,180,181,182,186,187,193,256,284,285,286,287,309,333,334,336,338,342,345,346,352,353,356,357,366,371,372,385,391,392,407,417,431,435,442,447,471,491,517,521,525,541,549,553,557,565,571,574,575,579,583,585,593,596,600,604,609,614,618,619,620,635,638,639,641,642,656,657,661,665,668,669,678,679,680,681,684,689,690,697,698,699,709,710,711,713 +0401_00489 10,11,12,13,15,16,179,180,186,187,214,219,220,256,258,284,285,286,333,334,341,345,346,352,356,357,366,371,372,375,377,378,385,391,392,417,431,435,438,442,447,450,465,471,491,496,503,517,521,525,541,546,547,550,553,557,565,571,578,579,583,585,586,593,594,596,600,601,604,608,609,614,619,629,634,635,641,657,658,661,665,666,669,678,679,680,684,689,697,698,709,710,711,759,822 +0401_00490 10,11,12,13,14,15,19,20,21,22,179,182,186,189,284,285,286,287,309,333,334,336,338,339,340,341,342,345,346,347,348,352,353,366,367,368,375,381,391,392,406,407,421,433,441,444,453,536,541,564,567,568,572,580,582,583,593,611,614,615,618,638,639,640,643,660,662,663,664,680,681,682,685,687,689,690,691,693,694,697,698,699,700,701,702,705,706,709,710,711 +0401_00491 10,11,12,19,20,21,284,285,287,333,334,336,342,345,347,353,367,375,381,406,421,433,441,444,453,463,536,538,580,582,589,606,615,638,643,682,687,688,709 +0401_00492 10,11,12,19,20,284,285,287,309,333,345,353,375,381,407,421,441,444,453,536,580,583,618,638,680,681,685,689,690,693,697,699,705 +0401_00493 10,11,12,15,19,20,144,146,147,179,180,256,257,258,284,285,286,287,300,333,334,341,345,346,352,353,356,357,358,359,366,367,371,372,373,374,375,377,378,381,385,386,387,388,391,393,394,397,400,401,404,406,417,419,421,431,432,435,436,438,441,442,443,444,446,447,448,450,453,454,465,471,473,483,491,492,496,503,507,517,521,522,524,525,528,529,531,536,539,540,541,546,547,550,553,556,557,565,571,577,578,579,580,583,585,586,593,596,598,600,601,604,608,609,614,619,629,634,635,638,641,642,644,656,657,658,661,665,666,669,678,679,680,681,683,684,685,686,689,690,692,693,696,697,698,699,703,704,705,708,709,710,711,713,759,822 +0401_00494 10,11,12,13,15,16,19,20,21,34,284,285,286,287,294,300,309,333,339,341,345,346,350,352,353,354,366,369,375,381,391,393,394,407,413,421,440,441,444,452,453,508,529,536,537,541,567,570,580,583,587,593,603,612,614,618,638,644,646,647,657,659,660,680,681,684,685,686,692,694,695,696,703 +0401_00495 10,11,12,13,15,179,180,186,187,214,218,256,258,284,285,286,333,334,345,346,352,356,357,366,371,372,375,385,391,392,417,431,435,442,447,471,491,517,521,525,541,553,557,565,571,579,583,585,596,600,604,609,614,619,635,641,661,665,669,678,679,680,689,697,698,709,710,711,713,756,819 +0401_00496 10,11,12,13,19,20,21,144,145,179,180,183,186,187,193,284,285,287,309,333,334,335,336,338,342,345,347,353,367,375,407,417,421,431,433,435,442,444,447,463,491,525,536,538,554,557,572,580,583,600,618,638,640,641,661,672,679,680,681,685,687,689,690,693,695,697,698,699,700,705,707,709,710,711,712,713,777,798,819,840,841,861,862 +0401_00497 10,11,12,19,20,179,180,256,284,285,287,309,333,334,345,353,356,357,371,372,381,385,407,417,421,431,435,441,442,444,447,453,471,491,517,521,525,553,554,557,565,571,574,579,583,585,596,600,604,609,619,620,635,641,661,665,668,669,672,673,678,679,680,689,709,710,711 +0401_00498 10,11,12,15,19,20,144,146,147,179,180,256,257,258,284,285,286,287,300,309,333,334,341,345,346,352,353,356,357,358,359,366,371,372,373,374,377,378,381,385,386,387,388,391,393,394,397,400,401,404,407,417,419,421,431,432,435,436,438,441,442,443,444,446,447,448,450,453,454,465,471,473,483,491,492,496,503,507,517,521,522,524,525,528,529,531,536,539,540,541,546,547,550,553,556,557,565,571,577,578,579,580,583,585,586,593,596,600,601,604,608,609,614,618,619,629,634,635,638,641,644,657,658,661,665,666,669,678,679,680,681,684,685,689,690,693,697,698,699,700,705,709,710,711,713,759,822 +0401_00499 10,11,19,20,284,285,287,309,333,334,336,342,345,353,375,381,407,421,433,441,444,453,463,536,538,580,618,638,709 +0401_00500 10,11,12,19,20,21,284,285,287,309,333,345,353,381,407,421,441,444,453,536,580,583,618,638,680,681,685,689,690,693,697,699,705 +0401_00501 10,11,12,13,15,19,20,21,34,144,145,179,180,186,187,193,194,284,285,286,287,294,300,309,333,334,335,336,340,342,345,346,347,350,352,353,354,366,367,369,375,391,393,394,407,409,415,421,440,444,452,458,459,460,466,529,536,541,572,580,583,593,614,618,638,644,646,647,657,680,681,684,685,689,690,691,693,697,698,699,700,702,705,709,710,711,712,713,777,778,798,799,819,820,840,861 +0401_00502 10,11,12,13,19,20,21,144,145,179,180,183,186,187,193,284,285,287,309,333,334,335,336,338,340,342,345,347,353,367,375,407,417,421,431,433,435,442,444,447,463,491,525,536,538,554,557,572,580,583,600,618,638,640,641,661,672,679,680,681,682,685,689,690,693,694,697,698,699,700,705,706,709,710,711,712,713,777,778,798,799,819,820,840,841,861,862 +0401_00503 10,11,12,19,20,179,180,256,284,285,287,333,334,342,345,347,353,356,357,367,371,372,375,382,383,385,406,417,421,431,435,437,442,444,447,449,471,477,491,499,517,521,525,542,543,549,553,554,557,565,566,571,574,575,579,583,585,590,595,596,600,604,605,607,609,619,620,627,635,638,641,642,652,656,661,665,667,669,672,673,678,679,680,681,689,690,699,709,710,711,757,820 +0401_00504 10,11,12,19,20,284,285,287,309,333,345,347,353,367,381,407,421,441,444,453,536,572,580,583,618,638,680,681,685,689,690,693,697,699,705 +0401_00505 10,11,12,15,16,19,20,144,146,147,179,180,256,257,258,284,285,286,287,333,334,339,341,345,346,347,352,353,356,357,358,359,366,367,371,372,373,374,375,376,377,380,381,385,388,390,391,392,397,398,404,406,417,419,421,431,432,435,436,438,441,442,443,444,446,447,448,450,451,453,454,462,465,471,473,483,485,486,488,491,492,494,495,496,500,503,505,507,517,520,521,522,524,525,536,537,539,540,541,546,547,548,549,550,553,554,557,561,565,567,570,571,573,574,579,581,583,585,586,593,595,596,597,600,603,604,605,608,609,612,614,615,616,619,625,629,634,635,637,639,641,655,657,658,660,661,665,667,669,673,674,675,678,679,680,684,689,697,709,710,711 +0401_00506 10,11,12,15,16,19,20,34,179,180,256,284,285,286,287,294,300,306,333,334,345,346,352,354,356,357,366,371,372,375,376,384,385,391,393,394,415,417,421,431,435,442,447,452,458,460,466,471,484,491,517,521,525,529,532,533,541,553,557,561,565,571,579,583,585,593,596,600,604,609,614,619,635,641,644,646,647,655,661,665,669,678,679,680,689,709,710,711,716,779 +0401_00507 10,11,12,13,15,16,34,35,179,180,181,182,184,185,186,187,193,200,256,258,284,285,286,294,333,339,341,345,346,352,354,356,366,369,371,372,375,377,378,384,385,391,392,413,417,435,438,442,447,450,465,471,491,496,501,503,508,517,521,525,532,533,534,541,546,547,550,553,557,565,571,578,579,583,585,586,587,593,594,596,600,601,604,608,609,614,619,629,630,634,635,641,657,658,659,661,665,666,669,678,679,680,684,689,725,747,768,788,810,831 +0401_00508 10,11,12,13,15,19,20,21,284,285,286,287,333,340,342,345,346,347,352,353,366,367,375,381,391,392,406,421,441,444,453,536,541,567,580,582,583,593,614,615,616,638,640,643,660,680,681,683,685,686,689,690,693,697,699,705 +0401_00509 10,11,12,15,19,20,144,146,147,179,180,256,257,258,284,285,286,287,300,333,334,341,345,346,347,352,353,356,357,358,359,366,367,371,372,373,374,375,377,378,381,385,386,387,388,391,393,394,397,400,401,404,406,417,419,421,431,432,435,436,438,441,442,443,444,446,447,448,450,453,454,465,471,473,483,491,492,496,503,507,517,521,522,524,525,528,529,531,536,539,540,541,546,547,550,553,556,557,565,571,577,578,579,580,583,585,586,593,596,598,600,601,604,608,609,614,615,619,629,634,635,638,641,642,644,656,657,658,661,665,666,669,678,679,680,681,683,684,685,686,689,690,692,693,696,697,698,699,703,704,705,708,709,710,711,713,759,822 +0401_00510 10,11,12,19,20,284,285,287,309,333,340,342,345,347,353,367,375,381,407,421,441,444,453,463,536,538,568,572,580,583,618,638,664,680,681,685,689,690,693,697,699,705 +0401_00511 10,11,12,15,19,20,284,285,286,287,300,309,333,345,346,352,353,366,375,381,391,393,394,407,421,440,441,444,452,453,529,536,537,541,567,580,583,593,603,614,644,646,647,657,660,680,684,685,689,693,697,705 +0401_00512 10,11,12,19,20,179,180,256,284,285,287,309,333,334,336,345,353,356,357,371,372,375,381,385,407,417,421,431,435,441,442,444,447,453,471,491,517,521,525,536,553,557,565,571,579,580,583,585,596,598,600,604,609,618,619,635,638,641,642,656,661,665,669,678,679,680,681,685,689,690,693,697,698,699,705,709,710,711,713 +0401_00513 10,11,12,19,20,179,180,256,284,285,287,309,333,334,342,345,347,353,356,357,367,371,372,375,381,382,383,385,406,407,417,421,431,435,441,442,444,447,453,471,491,494,499,517,521,525,536,542,543,549,553,554,557,565,571,574,575,579,580,583,585,591,595,596,598,600,604,605,607,609,615,618,619,620,624,635,638,641,642,652,656,661,665,667,668,669,672,673,678,679,680,681,685,689,690,691,693,694,699,701,702,705,706,709,710,711,715,778 +0401_00514 10,11,12,13,15,16,19,20,21,179,180,184,185,186,256,284,285,286,287,300,302,333,334,336,341,345,352,353,356,357,367,371,372,375,377,378,381,385,391,393,394,396,402,406,417,421,424,431,435,438,441,442,444,447,450,453,455,456,465,471,491,503,515,517,521,525,536,546,547,550,553,554,557,559,565,571,574,579,580,583,585,593,595,596,600,601,604,608,609,619,620,634,635,638,641,644,657,661,665,666,667,669,672,674,678,679,680,681,684,685,689,690,691,692,693,694,695,696,697,698,699,701,704,705,708,709,710,711,713,759,822 +0401_00515 10,11,12,13,19,20,21,144,145,179,180,183,186,187,193,284,285,287,309,333,334,335,336,340,342,345,347,353,367,375,407,417,421,431,433,435,442,444,447,463,491,525,536,538,554,557,572,580,583,600,618,638,641,661,672,679,680,681,685,689,690,693,694,697,698,699,700,705,706,709,710,711,712,713,777,778,798,799,819,820,840,861 +0401_00516 10,11,12,13,19,20,21,144,145,179,180,183,186,187,193,284,285,287,309,333,334,335,336,338,342,345,347,353,367,375,407,417,421,431,433,435,442,444,447,463,491,525,536,538,554,557,572,580,583,600,618,638,640,641,661,672,679,680,681,685,689,690,693,697,698,699,700,705,709,710,711,712,713,777,798,819,840,841,861,862 +0401_00517 10,11,12,13,19,20,21,144,145,179,180,183,186,187,193,284,285,287,309,333,334,335,336,338,340,342,345,347,353,367,375,381,406,407,417,421,431,433,435,441,442,444,447,453,463,491,525,536,538,554,557,572,580,583,600,606,615,618,638,640,641,661,672,679,680,681,682,685,689,690,693,694,697,698,699,700,705,706,709,710,711,712,713,777,778,798,799,819,820,840,841,861,862 +0401_00518 10,11,12,19,20,179,180,256,284,285,287,309,333,334,342,345,353,356,357,371,372,375,381,382,383,385,407,417,421,431,435,441,442,444,447,453,471,491,494,499,517,521,525,536,542,549,553,554,557,565,571,574,575,576,579,580,582,583,585,591,596,598,600,604,607,609,618,619,620,624,626,635,638,640,641,642,643,652,656,661,665,668,669,672,673,678,679,680,681,685,689,690,693,698,699,705,709,710,711,735,757,798,820 +0401_00519 10,11,12,13,19,20,21,179,180,182,186,187,193,256,257,258,260,284,285,287,309,333,334,342,345,347,353,356,357,367,371,372,375,382,383,385,386,406,407,410,417,421,431,433,435,437,442,444,447,449,471,477,491,494,499,517,521,525,536,542,543,549,553,554,557,565,566,571,574,575,576,579,580,582,583,585,589,590,591,595,596,598,600,604,605,607,609,615,618,619,620,621,624,626,627,633,635,638,640,641,642,643,652,654,656,661,665,667,668,669,672,673,678,679,680,681,685,689,690,691,693,694,697,698,699,700,701,702,705,706,709,710,711,713,715,741,757,778,804,820 +0401_00520 10,11,12,19,20,21,179,180,186,187,256,258,284,285,287,333,334,342,345,353,356,357,371,372,375,381,382,383,385,386,406,417,421,431,435,441,442,444,447,453,471,477,491,499,517,521,525,542,543,549,553,557,565,566,571,574,575,579,583,585,590,595,596,600,604,605,607,609,615,619,620,621,623,627,633,635,638,641,642,652,656,661,665,667,669,678,679,680,681,682,689,690,697,698,699,700,709,710,711,713,714,720,735,736,756,757,777,783,798,799,819,820 +0401_00521 10,11,12,13,19,20,179,180,186,187,256,258,284,285,287,309,333,334,336,342,345,353,356,357,371,372,375,381,385,407,417,421,431,433,435,441,442,444,447,453,471,491,494,517,521,525,536,553,554,557,565,571,579,580,583,585,596,598,600,604,609,618,619,624,635,638,641,642,656,661,665,669,672,673,678,679,680,681,685,689,690,693,697,698,699,700,705,709,710,711,713,735,798 +0401_00522 10,11,12,13,19,20,21,144,145,179,180,186,187,193,194,284,285,287,309,333,334,335,336,340,342,345,347,353,367,375,381,407,421,441,444,453,536,572,580,583,618,638,680,681,685,689,690,691,693,697,698,699,700,702,705,709,710,711,712,713,777,778,798,799,819,820,840,861 +0401_00523 10,11,12,13,15,19,179,180,186,187,193,194,256,258,260,284,285,286,287,333,334,342,345,346,347,352,353,356,357,366,367,371,372,375,382,383,385,391,392,406,417,431,435,442,447,471,477,491,499,517,521,525,541,542,543,549,553,557,565,566,567,571,574,575,579,583,585,590,595,596,600,604,605,607,609,615,616,619,620,621,627,633,635,638,641,642,652,656,660,661,665,667,669,678,679,680,681,689,690,697,698,699,709,710,711,715,778 +0401_00524 10,11,12,13,15,19,20,21,284,285,286,287,333,340,342,345,346,347,352,353,366,367,375,381,391,392,406,421,441,444,453,536,541,567,580,582,583,593,614,615,616,638,640,643,660,680,681,683,685,686,689,690,693,697,699,705 +0401_00525 10,11,12,19,20,179,180,256,284,285,287,309,333,334,345,353,356,357,371,372,381,385,407,417,421,431,435,441,442,444,447,453,471,491,517,521,525,536,553,557,565,571,579,580,583,585,596,600,604,609,618,619,635,638,641,661,665,669,678,679,680,681,685,689,690,693,697,698,699,705,709,710,711 +0401_00526 10,11,12,13,15,19,20,284,285,286,287,300,309,333,339,340,341,342,345,346,347,352,353,366,367,375,394,407,529,567,572,583,593,618,638,640,644,680,681,684,689,690,697,699 +0401_00527 10,11,12,19,20,284,285,287,309,333,345,347,353,367,381,407,421,441,444,453,536,572,580,583,618,638,680,681,685,689,690,693,697,699,705 +0401_00528 10,11,12,13,15,16,17,19,20,144,146,147,179,180,186,187,256,257,258,260,284,285,286,287,300,301,309,333,334,336,339,341,345,346,352,353,356,357,359,360,366,371,372,375,376,380,381,385,390,391,392,399,407,417,419,421,423,431,435,439,440,441,442,443,444,447,451,452,453,465,471,487,491,516,517,518,521,523,525,531,536,537,539,541,550,553,556,557,565,567,571,577,579,580,583,585,593,596,600,603,604,608,609,614,618,619,629,634,635,638,641,646,647,657,660,661,665,669,678,679,680,684,685,689,697,698,709,710,711,713,714,756,777,819 +0401_00529 10,11,12,13,19,20,144,145,147,151,179,180,183,186,190,193,284,285,287,333,334,335,336,338,342,345,353,375,381,406,417,421,431,433,435,441,442,444,447,453,491,517,525,536,554,557,565,580,583,600,615,638,641,661,665,672,679,680,681,685,687,689,690,693,697,698,699,700,705,709,710,711,712,713,777,798,819,840,841,861,862 +0401_00530 10,11,12,13,14,15,16,17,19,20,21,22,144,146,147,149,150,151,153,154,156,157,158,165,256,257,258,259,260,261,284,285,286,287,300,309,333,334,341,345,352,353,356,357,358,359,371,372,375,377,378,381,385,387,388,391,393,394,397,400,401,404,407,417,419,421,431,432,435,438,441,442,443,444,447,450,453,454,465,471,473,483,491,496,503,507,521,524,525,528,531,536,539,540,546,547,550,553,556,557,565,571,578,579,580,583,585,586,593,594,596,601,602,604,608,609,614,618,619,622,629,634,635,638,641,644,657,658,661,665,666,669,678,679,680,681,684,685,689,690,692,693,696,697,698,699,700,703,704,705,708,709,710,711,713 +0401_00531 10,11,12,19,20,284,285,287,309,333,334,336,345,353,375,381,407,421,441,444,453,536,580,583,618,638,680,681,685,689,709,710,711 +0401_00532 1,2,10,11,12,19,20,284,285,287,309,333,345,353,375,381,407,421,441,444,453,536,580,583,618,638,680,681,685,689,690,693,697,699,705 +0401_00533 10,11,12,13,15,19,20,21,144,145,179,180,186,187,193,194,284,285,286,287,300,309,333,334,335,336,340,342,345,346,347,352,353,366,367,375,381,391,393,394,407,421,440,441,444,452,453,529,536,537,541,567,572,580,583,593,603,614,618,638,644,646,647,657,660,680,681,684,685,689,690,691,693,697,698,699,700,702,705,709,710,711,712,713,777,778,798,799,819,820,840,861 diff --git a/processed_data/0401/0401_fingerprints_pubchem_isomeric_success.tsv b/processed_data/0401/0401_fingerprints_pubchem_isomeric_success.tsv new file mode 100644 index 000000000..de5e18c66 --- /dev/null +++ b/processed_data/0401/0401_fingerprints_pubchem_isomeric_success.tsv @@ -0,0 +1,534 @@ +id bits.on +0401_00001 10,11,12,15,16,17,284,285,286,300,333,345,346,352,366,391,393,394,529,541,593,594,614,644,657 +0401_00002 10,11,15,16,284,285,286,300,333,345,346,352,366,391,393,394,529,541,594,614,644,657 +0401_00003 10,11,15,16,284,285,286,300,333,345,346,352,366,391,393,394,529,541,593,594,614,644,657 +0401_00004 10,11,12,15,16,17,19,284,285,286,287,300,333,345,346,352,353,366,375,391,393,394,421,440,444,452,529,541,593,594,614,644,646,647,657 +0401_00005 10,11,15,16,284,285,286,300,333,345,346,352,366,394,529,593,644 +0401_00006 10,11,15,16,284,285,286,300,333,345,346,352,366,394,529,583,593,644,684 +0401_00007 10,15,16,284,285,286,300,333,345,346,352,366,394,529,594,644 +0401_00008 10,11,15,16,144,146,147,256,257,284,285,286,300,333,341,345,346,352,356,358,359,366,371,373,374,376,377,380,388,390,391,393,394,397,400,401,404,417,419,432,436,438,442,443,446,447,448,450,451,454,473,483,485,486,488,489,491,492,496,500,503,505,507,520,522,524,528,529,539,540,541,546,547,548,557,561,570,571,573,586,593,594,597,600,608,612,614,637,644,655,658,666,675 +0401_00009 10,11,15,16,19,144,146,147,256,257,284,285,286,287,300,309,333,339,341,345,346,347,352,353,356,358,359,366,367,371,373,374,376,377,380,388,390,391,393,394,397,400,401,404,407,417,419,432,436,438,442,443,446,447,448,450,451,454,473,483,485,486,488,489,491,492,496,500,503,505,507,520,522,524,528,529,539,540,541,546,547,548,557,561,567,570,571,572,573,583,586,593,594,596,597,600,608,609,612,614,618,637,638,641,644,655,658,666,675,681,683,684,692,703 +0401_00010 10,11,15,16,144,146,147,256,257,284,285,286,300,333,341,345,346,352,356,358,359,366,371,373,374,375,376,377,380,388,390,391,392,394,397,398,404,417,419,432,436,438,442,443,446,447,448,450,451,454,473,483,485,486,488,491,492,496,500,503,505,507,520,522,524,529,539,540,541,546,547,548,557,561,570,571,573,586,593,594,597,600,608,612,614,637,644,655,658,666,675 +0401_00011 10,11,15,16,17,284,285,286,300,333,345,346,352,366,376,391,394,419,451,454,488,529,593,644 +0401_00012 10,11,15,16,19,20,284,285,286,287,300,309,333,339,340,341,342,345,346,347,352,353,366,367,381,394,407,421,441,444,453,529,536,537,567,572,580,583,593,618,638,644,680,681,683,684,685,690,691,693,694,702,706 +0401_00013 10,11,15,16,19,20,284,285,286,287,300,309,333,339,340,341,342,345,346,347,352,353,366,367,381,394,407,421,441,444,453,529,536,537,567,572,580,583,593,618,638,644,680,681,683,684,685,690,691,693,694,702,706 +0401_00014 10,11,15,16,19,20,284,285,286,287,300,309,333,339,341,345,346,352,353,366,381,394,407,421,441,444,453,529,536,537,567,580,583,593,618,638,644,680,681,684,685,690,693 +0401_00015 10,11,15,16,19,20,284,285,286,287,300,309,333,339,341,345,346,352,353,366,381,394,407,421,441,444,453,529,536,537,567,580,583,593,618,638,644,681,684,685,692,696 +0401_00016 10,11,15,16,19,20,284,285,286,287,300,309,333,339,341,345,346,352,353,366,381,394,407,421,441,444,453,529,536,537,567,580,583,593,618,638,644,681,684,685,692,696 +0401_00017 10,11,12,15,16,19,20,284,285,286,287,300,333,339,341,345,346,352,353,366,375,381,391,392,394,421,441,444,453,529,536,537,541,567,580,583,593,614,638,644,680,681,684,685,690,693 +0401_00018 10,15,16,19,20,284,285,286,287,300,309,333,339,341,345,346,352,353,366,381,394,407,421,441,444,453,529,536,537,567,570,581,618,639,644 +0401_00019 10,11,15,16,19,20,144,146,147,256,257,284,285,286,287,300,309,333,339,341,345,346,352,353,356,358,359,366,371,373,374,376,377,380,381,388,390,391,393,394,397,400,401,404,407,417,419,421,432,436,438,441,442,443,444,446,447,448,450,451,453,454,473,483,485,486,488,489,491,492,496,500,503,505,507,520,522,524,528,529,536,537,539,540,541,546,547,548,557,561,567,570,571,573,580,583,586,593,594,596,597,600,608,609,612,614,618,637,638,641,644,655,658,666,675,681,683,684,685,686,692,696,703 +0401_00020 10,11,12,15,16,17,19,20,144,146,147,256,257,284,285,286,287,300,309,333,339,341,345,346,352,353,356,358,359,366,371,373,374,376,377,380,381,388,390,391,393,394,397,400,401,404,407,417,419,421,432,436,438,440,441,442,443,444,446,447,448,450,451,452,453,454,473,483,485,486,488,489,491,492,496,500,503,505,507,520,522,524,528,529,536,537,539,540,541,546,547,548,557,561,567,570,571,573,580,581,583,586,593,594,596,597,600,603,608,609,612,614,618,637,638,641,644,646,647,655,657,658,660,666,675,681,683,684,685,686,692,696,703 +0401_00021 10,11,15,16,19,20,144,146,147,256,257,284,285,286,287,300,309,333,339,341,345,346,352,353,356,358,359,366,371,373,374,375,376,377,380,381,388,390,391,392,394,397,398,404,407,417,419,421,432,436,438,441,442,443,444,446,447,448,450,451,453,454,473,483,485,486,488,491,492,496,500,503,505,507,520,522,524,529,536,537,539,540,541,546,547,548,557,561,567,570,571,573,580,583,586,593,594,596,597,600,608,609,612,614,618,637,638,641,644,655,658,666,675,681,683,684,685,686,692,696,703 +0401_00022 10,11,15,19,20,21,179,182,284,285,286,287,300,309,333,339,340,341,342,345,346,347,348,352,353,366,367,368,381,394,406,407,529,564,567,568,572,583,593,615,616,618,638,639,640,644,662,663,664,680,681,682,683,684,690,691,692,702,704 +0401_00023 10,11,15,19,20,21,179,182,284,285,286,287,300,309,333,339,340,341,342,345,346,347,348,352,353,366,367,368,381,394,406,407,529,564,567,568,572,583,593,615,616,618,638,639,640,644,662,663,664,680,681,682,683,684,690,691,692,702,704 +0401_00024 10,11,15,19,20,21,179,182,284,285,286,287,300,309,333,339,340,341,342,345,346,347,348,352,353,366,367,368,381,394,406,407,529,564,567,568,572,583,593,615,616,618,638,639,640,644,662,663,664,680,681,682,683,684,690,691,692,702,704 +0401_00025 10,11,15,16,17,19,20,284,285,286,287,300,309,333,339,341,345,346,352,353,366,376,381,391,394,407,419,421,441,444,451,453,454,488,529,536,537,567,580,583,593,618,638,644,681,684,685,692,696 +0401_00026 10,11,15,19,20,284,285,286,287,300,309,345,346,347,352,353,366,367,391,393,394,407,529,541,567,572,644,657,660 +0401_00027 10,11,15,16,19,20,21,284,285,286,287,300,309,333,339,341,345,346,352,353,366,381,394,407,421,441,444,453,529,536,537,567,580,583,593,618,638,644,680,681,684,685,689,690,693,699,705 +0401_00028 10,11,15,16,19,20,34,284,285,286,287,294,300,309,333,339,341,345,346,350,352,353,354,366,369,381,391,393,394,407,414,421,440,441,444,452,453,529,536,537,541,567,570,603,612,614,644,646,647,657,660 +0401_00029 10,11,15,16,19,20,284,285,286,287,300,309,345,346,352,353,366,381,391,393,394,407,421,440,441,444,452,453,529,537,541,567,570,603,612,644,646,647,657,660 +0401_00030 10,11,15,16,17,19,20,284,285,286,287,300,309,333,339,341,345,346,352,353,366,376,381,391,394,407,419,421,441,444,451,453,454,488,529,536,537,567,580,583,593,618,638,644,680,681,684,685,690,693 +0401_00031 10,11,12,15,16,19,20,179,181,182,256,257,284,285,286,287,300,309,333,334,341,342,345,346,347,352,353,356,357,358,359,366,367,371,373,374,375,377,382,383,385,388,391,394,397,404,407,417,419,431,432,436,438,442,443,446,447,448,450,454,462,465,471,473,483,491,492,496,498,499,507,521,522,524,525,529,531,539,540,541,542,544,546,549,550,553,556,557,565,567,571,572,574,575,578,579,583,585,586,588,591,593,596,600,601,604,607,608,609,614,618,619,620,629,634,635,638,639,641,642,652,656,657,658,660,661,665,666,668,669,678,679,680,681,682,683,684,690,692,703,704,709,710,711,713 +0401_00032 10,11,15,16,19,20,21,34,284,285,286,287,294,300,309,333,339,341,345,346,350,352,353,354,366,369,381,394,407,413,421,441,444,453,508,529,536,537,567,580,587,618,638,644,659 +0401_00033 10,11,15,19,20,21,22,31,179,182,284,285,286,287,300,309,315,333,339,340,341,342,345,346,347,348,352,353,366,367,368,381,394,406,407,408,412,426,457,529,564,567,568,572,583,593,615,616,618,638,639,640,644,662,663,664,680,681,682,683,684,690,691,692,702,704 +0401_00034 10,15,19,20,284,285,286,287,300,309,333,339,341,345,346,347,352,353,366,367,381,394,407,421,441,444,453,529,536,537,567,572,582,618,640,643,644 +0401_00035 10,11,15,19,284,285,286,287,309,345,346,347,352,353,366,367,375,391,392,407,541,567,572,660 +0401_00036 1,2,10,11,15,19,20,284,285,286,287,309,333,340,342,345,346,347,352,353,366,367,375,381,391,392,407,421,441,444,453,536,541,567,572,580,582,593,614,618,638,640,643,660,683,686 +0401_00037 10,15,19,284,286,302,366,375,391,392,396,541 +0401_00038 10,11,15,16,19,20,284,285,286,287,300,309,333,339,341,345,346,352,353,366,381,394,407,421,440,441,444,452,453,529,536,537,567,580,581,593,594,618,638,644,683,686,687,688 +0401_00039 10,11,15,16,19,20,34,284,285,286,287,294,300,306,309,333,339,341,345,346,350,352,353,354,366,369,375,381,394,407,413,415,421,441,444,453,458,466,508,529,536,537,567,580,587,618,638,644 +0401_00040 10,15,19,20,21,31,284,285,286,287,300,309,315,345,346,347,352,353,366,367,394,408,412,426,457,529,567,644 +0401_00041 10,11,15,16,19,20,21,34,35,284,285,286,287,294,300,309,333,339,341,345,346,350,352,353,354,366,369,381,394,407,421,441,444,453,529,536,537,567,618,644 +0401_00042 10,15,19,20,34,284,285,286,294,300,309,345,346,350,352,354,366,369,394,409,415,458,459,460,466,529,644 +0401_00043 10,11,15,19,20,21,284,285,286,287,300,309,333,339,340,341,342,345,346,347,352,353,366,367,381,394,407,421,441,444,453,529,536,537,567,568,572,580,582,583,593,618,638,639,640,643,644,664,680,681,682,683,684,685,687,690,691,692,693,694,702,704,706 +0401_00044 10,15,19,20,284,285,286,287,300,309,333,345,346,352,353,366,381,394,407,421,441,444,453,529,536,581,618,639,644 +0401_00045 10,15,19,20,31,284,285,286,293,300,309,315,345,346,349,352,366,394,412,426,457,529,644 +0401_00046 10,15,19,20,284,285,286,287,300,309,345,346,352,353,366,375,381,391,393,394,407,421,441,444,453,529,537,541,567,603,660 +0401_00047 10,15,19,20,284,285,286,287,300,309,333,339,341,345,346,352,353,366,375,381,394,407,421,441,444,453,529,536,537,567,618,644 +0401_00048 10,15,19,20,284,285,286,287,300,309,333,339,341,345,346,352,353,366,375,381,394,407,421,441,444,453,529,536,537,567,618,644 +0401_00049 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10,11,15,19,20,284,285,286,287,309,333,340,342,345,346,347,352,353,366,367,375,381,391,392,407,421,441,444,453,536,541,567,572,580,582,593,614,618,638,640,643,660,683,686 +0401_00054 10,11,15,16,19,20,284,285,286,287,300,309,333,339,341,345,346,352,353,366,381,394,407,421,440,441,444,452,453,529,536,537,567,580,583,593,618,638,644,681,684,685,686,692,694,695,696 +0401_00055 10,11,15,19,20,21,284,285,286,287,300,309,333,339,341,345,346,352,353,366,381,394,407,421,441,444,453,529,536,537,567,580,581,618,638,639,644,682,687,688 +0401_00056 10,11,15,19,20,21,284,285,286,287,300,309,333,339,341,345,346,352,353,366,381,394,407,421,441,444,453,529,536,537,567,580,581,618,638,639,644,682,687,688 +0401_00057 10,15,16,19,20,284,285,286,287,300,309,345,346,352,353,366,376,381,391,394,407,419,421,441,444,451,453,454,488,537,567 +0401_00058 10,11,15,19,20,284,285,286,287,300,309,333,339,340,341,342,345,346,347,352,353,366,367,375,381,394,407,421,441,444,453,529,536,537,567,572,580,582,618,638,640,643,644 +0401_00059 10,11,15,19,20,284,285,286,287,300,309,333,339,341,345,346,347,352,353,366,367,381,394,407,421,441,444,453,529,536,537,567,572,580,618,638,639,644,682,687 +0401_00060 10,11,15,19,20,284,285,286,287,300,309,333,339,340,341,342,345,346,347,352,353,366,367,375,381,394,407,421,441,444,453,529,536,537,567,572,580,582,618,638,640,643,644 +0401_00061 10,11,15,19,20,284,285,286,287,300,309,333,342,345,346,352,353,366,381,394,407,421,433,441,444,453,529,536,537,580,583,593,618,638,681,684,685,687,688,692,696 +0401_00062 10,11,15,19,20,144,146,147,284,285,286,287,300,309,333,339,340,341,342,345,346,347,352,353,366,367,381,391,393,394,407,421,441,444,453,529,536,537,541,567,572,580,583,593,603,614,618,638,639,644,657,660,681,682,684,685,687,692,696 +0401_00063 10,11,15,19,20,144,146,147,284,285,286,287,300,309,333,339,340,341,342,345,346,347,352,353,366,367,381,391,393,394,407,421,441,444,453,529,536,537,541,567,572,580,583,593,603,614,618,638,639,644,657,660,681,682,684,685,687,692,696 +0401_00064 10,11,15,19,20,144,146,147,284,285,286,287,300,309,333,339,340,341,342,345,346,347,352,353,366,367,381,391,393,394,407,421,441,444,453,529,536,537,541,567,572,580,583,593,603,614,618,638,639,644,657,660,681,682,684,685,687,692,696 +0401_00065 10,11,15,19,20,144,146,147,284,285,286,287,300,309,333,339,340,341,342,345,346,347,352,353,366,367,381,391,393,394,407,421,441,444,453,529,536,537,541,567,572,580,583,593,603,614,618,638,639,644,657,660,681,682,684,685,687,692,696 +0401_00066 10,15,19,20,34,284,285,286,294,300,309,345,346,350,352,354,366,369,394,409,415,458,459,466,529,644 +0401_00067 10,11,15,19,20,21,31,284,285,286,287,309,315,345,346,347,352,353,366,367,375,391,392,408,412,426,457,541,567,660 +0401_00068 10,11,15,16,19,179,181,182,256,257,284,285,286,287,300,333,345,346,352,356,359,366,371,372,373,374,376,377,379,380,385,388,390,391,393,394,397,400,401,404,417,419,421,435,436,439,442,443,446,447,448,450,451,452,454,465,473,483,485,488,489,492,496,503,505,507,517,520,522,524,528,531,539,540,541,546,547,550,556,561,573,577,586,594,597,602,614,622,629,637,644,646,647,648,655,658,675 +0401_00069 10,11,19,20,21,179,180,284,285,287,309,333,340,342,345,347,353,367,407,568,572,583,618,638,640,664,680,681,682,690,691,702,783,804,825 +0401_00070 10,11,15,16,19,144,146,147,284,285,286,287,300,345,346,352,353,366,375,376,391,392,393,394,419,421,440,444,451,452,489,520,537,541,561,570,597,603,612,637,644,648,655 +0401_00071 10,11,19,20,21,179,182,284,285,287,309,333,340,342,345,347,348,353,367,368,381,406,407,564,568,572,583,615,618,638,640,662,663,664,680,681,682,690,691,702 +0401_00072 10,11,19,20,21,179,182,284,285,287,309,333,340,342,345,347,353,367,381,406,407,564,568,572,583,615,618,638,640,662,663,664,680,681,682,690,691,702 +0401_00073 10,11,19,20,21,179,182,284,285,287,309,333,340,342,345,347,353,367,381,406,407,564,568,572,583,615,618,638,640,662,663,664,680,681,682,690,691,702 +0401_00074 10,11,19,20,21,179,182,284,285,287,309,333,340,342,345,347,348,353,367,368,381,406,407,564,568,572,583,615,618,638,640,662,663,664,680,681,682,690,691,702 +0401_00075 10,11,12,15,16,17,19,20,21,31,34,144,146,147,179,181,182,256,257,258,259,284,285,286,287,294,300,309,315,333,334,341,345,346,347,352,353,354,356,357,358,359,360,366,367,369,371,373,374,375,376,377,379,380,384,385,388,390,391,392,394,397,398,404,408,412,413,417,419,422,426,431,432,436,438,439,442,443,446,447,448,450,451,454,457,465,473,474,475,476,481,483,485,488,490,491,492,496,501,505,507,508,509,520,522,524,525,531,532,534,539,540,541,546,550,556,557,561,571,573,577,583,586,587,593,594,597,600,602,614,622,629,635,637,638,642,655,656,657,658,661,666,669,675,679,681,683 +0401_00076 10,11,15,19,20,284,285,286,287,309,345,346,352,353,366,375,381,391,392,407,421,441,444,453,537,541,567,603,660 +0401_00077 10,11,15,19,20,21,284,285,286,287,300,309,333,339,341,345,346,352,353,366,381,394,407,421,441,444,453,529,536,537,567,580,583,593,618,638,644,681,683,685,686,691,694,695 +0401_00078 10,11,15,19,20,21,284,285,286,287,300,309,333,339,341,345,346,352,353,366,375,381,391,393,394,407,421,441,444,453,529,536,537,541,567,580,581,603,614,618,638,639,644,660,682,687,688 +0401_00079 10,11,15,19,20,21,284,285,286,287,309,345,346,347,352,353,366,367,381,391,392,407,421,441,444,453,537,541,567,572,603,657,660 +0401_00080 10,11,12,15,19,20,21,31,284,285,286,287,309,315,333,340,342,345,346,347,352,353,366,367,375,391,392,407,408,412,426,457,541,567,568,572,618,640,660,664 +0401_00081 10,11,19,20,21,179,182,284,285,287,309,333,340,342,345,347,348,353,367,368,375,381,406,407,564,568,572,583,615,618,638,640,662,663,664,680,681,682,690,691,702 +0401_00082 10,11,19,20,21,284,285,287,309,333,340,342,345,347,353,367,375,407,421,437,444,449,463,536,538,568,572,580,582,583,618,638,640,643,664,680,681,682,685,687,693,694,706 +0401_00083 1,10,11,19,20,21,179,182,284,285,287,309,333,340,342,345,347,348,353,367,368,381,406,407,564,568,572,583,615,618,638,640,662,663,664,680,681,682,690,691,702 +0401_00084 10,11,15,16,19,20,284,285,286,287,300,309,333,339,341,345,346,352,353,366,376,381,391,393,394,407,421,441,444,452,453,529,536,537,541,561,567,580,583,593,614,618,638,644,646,647,655,681,684,685,692,696,703 +0401_00085 10,11,15,19,20,116,117,284,285,286,287,300,309,333,334,337,341,345,352,353,381,394,407,421,441,444,453,536,537,567,580,618,638,644 +0401_00086 10,15,19,20,34,284,285,286,287,294,300,309,333,339,341,345,346,350,352,353,354,366,369,381,394,407,414,421,441,444,453,529,536,537,567,618,644 +0401_00087 10,11,19,20,21,284,285,287,309,333,340,342,345,347,353,367,407,568,572,583,618,638,640,664,680,681,682,690,691,702 +0401_00088 10,11,19,20,21,284,285,287,309,333,340,342,345,347,353,367,407,568,572,583,618,638,640,664,680,681,682,690,691,702 +0401_00089 10,15,19,20,21,34,284,285,286,287,294,300,309,333,339,341,345,346,350,352,353,354,366,369,381,394,407,409,415,421,441,444,453,458,459,460,466,529,536,537,567,618,644 +0401_00090 10,19,20,284,285,287,309,333,345,347,353,367,381,407,421,441,444,453,536,572,582,618,640,643 +0401_00091 10,15,19,20,21,284,285,286,287,300,309,333,339,341,345,346,352,353,366,381,394,407,421,441,444,453,529,536,537,567,582,589,618,640,643 +0401_00092 10,11,12,15,19,20,179,180,256,284,285,286,287,300,309,333,334,340,342,345,346,347,352,353,356,357,366,367,371,372,382,383,385,394,407,417,431,435,442,447,471,491,499,517,521,525,529,542,543,545,549,553,557,565,567,568,571,572,574,575,579,583,585,591,593,596,600,604,607,608,609,618,619,620,632,635,638,641,642,644,652,656,661,664,665,668,669,678,679,680,681,682,684,689,690,691,692,697,699,700,702,709,710,711,715,736,762,778,799,825 +0401_00093 10,11,15,16,17,19,20,21,284,285,286,287,300,309,345,346,352,353,366,376,381,391,393,394,407,421,441,444,452,453,529,537,541,561,567,603,637,646,647,648,655,660 +0401_00094 10,11,19,20,21,284,285,287,309,333,340,342,345,347,353,367,407,568,572,583,618,638,640,664,681,682,691 +0401_00095 10,11,19,20,21,284,285,287,309,333,340,342,345,347,353,367,407,568,572,583,618,638,640,664,681,682,691 +0401_00096 10,11,19,20,21,284,285,287,309,333,340,342,345,347,353,367,407,568,572,583,618,638,640,664,681,682,691 +0401_00097 10,11,12,19,20,21,22,144,147,179,182,284,285,287,309,333,340,342,345,347,348,353,367,368,381,406,407,564,568,572,583,611,615,618,638,640,662,663,664,680,681,682,690,691,701,702 +0401_00098 10,11,12,19,20,21,22,179,182,186,189,284,285,287,309,333,340,342,345,347,348,353,367,368,381,406,407,564,568,572,583,611,615,618,638,640,662,663,664,680,681,682,690,691,701,702 +0401_00099 10,11,12,19,20,21,22,144,147,179,182,284,285,287,309,333,340,342,345,347,348,353,367,368,381,406,407,564,568,572,583,611,615,618,638,640,662,663,664,680,681,682,690,691,701,702 +0401_00100 10,11,12,19,20,21,22,179,182,186,189,284,285,287,309,333,340,342,345,347,348,353,367,368,381,406,407,564,568,572,583,611,615,618,638,640,662,663,664,680,681,682,690,691,701,702 +0401_00101 10,11,12,19,20,21,22,179,182,186,189,284,285,287,309,333,340,342,345,347,348,353,367,368,381,406,407,564,568,572,583,611,615,618,638,640,662,663,664,680,681,682,690,691,701,702 +0401_00102 10,15,19,20,21,34,284,285,286,287,294,300,309,333,339,341,345,346,350,352,353,354,366,369,381,394,407,409,415,421,441,444,453,458,459,466,529,536,537,567,618,644 +0401_00103 10,11,15,16,19,20,21,284,285,286,287,300,309,333,339,341,345,346,352,353,366,376,381,391,394,407,419,421,441,444,451,453,454,488,536,537,567,580,581,618,638,639,682,687,688 +0401_00104 10,11,19,20,284,285,287,309,333,340,342,345,347,353,367,375,381,407,421,441,444,453,536,572,580,582,618,638,640,643 +0401_00105 10,11,19,20,21,179,182,284,285,287,309,333,340,342,345,347,353,367,381,406,407,421,441,444,453,463,536,538,568,572,580,582,583,615,618,638,640,643,663,664,680,681,682,685,687,690,691,693,694,702,706 +0401_00106 10,11,19,20,284,285,287,309,333,340,342,345,347,353,367,375,381,407,421,441,444,453,536,572,580,582,618,638,640,643 +0401_00107 10,11,19,20,21,144,147,284,285,287,309,333,340,342,345,347,353,367,381,406,407,421,441,444,453,463,536,538,568,572,580,582,583,615,618,638,640,643,663,664,680,681,682,685,687,690,691,693,694,702,706 +0401_00108 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10,11,12,15,19,20,179,180,284,285,286,287,300,309,333,334,336,339,340,341,342,345,346,347,352,353,366,367,381,394,407,421,441,444,453,529,536,537,567,572,580,583,593,618,638,644,680,681,684,685,689,690,692,693,697,699,704,705,709,710,711,778 +0401_00113 10,11,15,16,17,19,20,144,146,147,284,285,286,287,300,345,346,352,353,366,376,391,393,394,421,440,444,452,529,537,541,561,570,603,612,637,644,646,647,648,651,655 +0401_00114 10,11,19,20,21,22,31,179,182,284,285,287,309,315,333,340,342,345,347,348,353,367,368,381,406,407,408,412,426,457,564,568,572,583,615,618,638,640,662,663,664,680,681,682,690,691,702 +0401_00115 10,11,19,20,21,22,31,179,182,284,285,287,309,315,333,340,342,345,347,348,353,367,368,381,406,407,408,412,426,457,564,568,572,583,615,618,638,640,662,663,664,680,681,682,690,691,702 +0401_00116 10,11,15,19,20,21,284,285,286,287,300,309,333,339,341,345,346,352,353,366,375,381,391,393,394,407,421,441,444,453,529,536,537,541,567,580,583,593,603,614,618,638,644,660,681,683,685,686,691,694,695 +0401_00117 10,11,19,20,21,22,31,284,285,287,309,315,333,340,342,345,347,353,367,407,408,412,421,426,437,444,449,457,463,536,538,568,572,580,582,583,618,638,640,643,664,680,681,682,685,687,690,691,693,694,702,706 +0401_00118 10,11,19,20,21,22,31,179,182,284,285,287,309,315,333,340,342,345,347,348,353,367,368,381,406,407,408,412,426,457,564,568,572,583,615,618,638,640,662,663,664,680,681,682,690,691,702 +0401_00119 10,11,19,20,21,284,285,287,309,333,340,342,345,347,353,367,381,407,421,433,441,444,453,463,536,538,568,572,580,582,583,618,638,640,643,664,680,681,682,685,687,690,691,693,694,695,702,707 +0401_00120 10,11,15,16,19,20,284,285,286,287,300,309,345,346,352,353,366,375,376,381,391,392,394,407,419,421,441,444,451,453,489,520,537,541,561,567,597,603,655,660 +0401_00121 10,11,15,19,179,180,256,284,285,286,287,300,309,333,341,342,345,352,353,356,371,372,377,378,382,383,385,394,407,417,435,438,442,447,450,465,471,491,499,503,517,521,525,542,543,546,547,549,550,553,557,565,571,574,575,579,583,585,591,593,596,600,601,604,607,608,609,618,619,620,634,635,638,641,642,644,652,656,661,665,666,668,669,678,679,680,681,683,684,690,722,785 +0401_00122 10,11,15,19,20,284,285,286,287,300,309,333,334,337,341,345,352,353,375,381,394,407,421,441,444,453,536,537,567,618,644 +0401_00123 10,11,15,19,20,284,285,286,287,300,309,333,339,341,345,346,352,353,366,375,381,394,407,421,441,444,453,529,536,537,567,580,618,638,644 +0401_00124 10,11,15,19,20,284,285,286,287,300,309,333,334,336,345,346,352,353,366,375,381,394,407,421,441,444,453,529,536,581,618,639,644 +0401_00125 10,11,15,19,20,284,285,286,287,300,309,333,339,341,345,346,352,353,366,375,381,394,407,421,441,444,453,529,536,537,567,580,618,638,644 +0401_00126 10,15,19,20,21,31,284,285,286,287,300,309,315,333,339,341,345,346,347,352,353,366,367,381,394,407,408,412,421,426,441,444,453,457,529,536,537,567,582,618,640,643,644 +0401_00127 10,11,15,19,20,179,181,182,256,257,284,285,286,287,333,334,345,346,352,353,356,357,359,366,371,372,373,374,375,377,381,385,388,391,392,397,398,404,417,419,421,431,435,436,441,442,443,444,446,447,448,450,453,454,465,471,473,483,491,492,494,496,503,507,517,521,522,524,525,531,536,539,540,541,546,547,549,550,553,554,556,557,565,571,574,575,577,578,579,580,581,583,585,586,593,596,598,600,601,604,608,609,614,619,620,624,625,629,634,635,638,639,641,642,656,657,658,661,665,666,669,672,673,674,678,679,681,684,685,692,696,703,709,710 +0401_00128 10,11,12,15,16,17,19,20,21,22,31,32,144,147,179,181,182,256,257,284,285,286,287,300,309,315,333,340,342,345,346,347,352,353,356,359,366,367,371,372,373,374,375,376,377,379,380,385,388,390,391,392,394,397,398,404,406,407,408,412,417,419,421,426,435,436,439,442,443,446,447,448,450,451,452,454,457,465,473,483,485,488,492,496,503,505,507,517,520,522,524,531,539,540,541,546,547,550,556,561,567,568,572,573,577,583,586,593,594,597,602,613,614,615,618,622,629,637,638,639,640,644,646,647,648,655,657,658,660,663,664,675,681,682,683,684,691,692,703 +0401_00129 10,11,19,20,21,22,31,144,147,284,285,287,309,315,333,340,342,345,347,348,353,367,368,381,406,407,408,412,426,457,564,568,572,583,615,618,638,640,662,663,664,681,682,691 +0401_00130 15,16,34,286,294,300,376,394,422,512 +0401_00131 10,11,19,20,21,144,147,179,182,284,285,287,309,333,340,342,345,347,348,353,367,368,381,406,407,564,568,572,583,611,615,618,638,640,662,663,664,680,681,682,690,691,701,702 +0401_00132 10,11,15,19,20,144,146,147,284,285,286,287,300,309,333,339,341,345,346,352,353,366,381,391,393,394,407,421,441,444,453,529,536,537,541,567,580,583,593,603,614,618,638,644,657,660,681,684,685,692,696 +0401_00133 10,11,15,19,20,144,146,147,284,285,286,287,300,309,333,339,341,345,346,352,353,366,381,391,393,394,407,421,441,444,453,529,536,537,541,567,580,583,593,603,614,618,638,644,657,660,681,684,685,692,696 +0401_00134 10,11,15,16,17,284,286,300,366,375,376,391,392,394,419,451,454,488,489,520,541,561 +0401_00135 10,19,20,21,31,284,285,287,309,315,333,340,342,345,347,353,367,407,408,412,426,457,568,572,618,640,664 +0401_00136 10,11,15,16,19,20,284,285,286,287,300,309,333,339,341,345,346,352,353,366,376,381,391,393,394,407,421,441,444,452,453,529,536,537,541,561,567,580,583,593,614,618,638,644,646,647,655,680,681,684,685,690,693 +0401_00137 10,11,15,16,19,20,144,146,147,256,257,284,285,286,287,300,309,333,341,345,346,352,353,356,358,359,366,371,373,374,376,377,380,381,388,390,391,393,394,397,400,401,404,407,417,419,421,432,436,438,441,442,443,444,446,447,448,450,451,453,454,473,483,485,486,488,489,491,492,496,500,503,505,507,520,522,524,528,529,536,539,540,541,546,547,548,557,561,570,571,573,580,581,586,593,597,598,600,612,614,618,637,638,639,642,644,655,656,658,666,675,683,686 +0401_00138 10,11,15,19,20,21,284,285,286,287,300,309,333,339,341,345,346,352,353,366,381,394,407,421,441,444,453,529,536,537,567,580,583,593,618,638,644,680,681,684,685,690,692,693,696,704,708 +0401_00139 10,11,15,19,20,21,284,285,286,287,300,309,333,339,341,345,346,352,353,366,381,394,407,421,441,444,453,529,536,537,567,580,583,593,618,638,644,680,681,684,685,690,692,693,696,704,708 +0401_00140 10,11,15,19,20,21,284,285,286,287,300,309,333,339,341,345,346,347,352,353,366,367,375,381,394,406,407,421,441,444,453,529,536,537,567,582,615,616,618,640,643,644 +0401_00141 10,11,19,20,21,179,182,284,285,287,309,333,340,342,345,347,353,367,406,407,568,572,583,615,618,638,640,663,664,680,681,682,690,691,702 +0401_00142 10,11,12,13,19,20,21,22,23,144,147,179,182,186,189,284,285,287,309,333,340,342,345,347,348,353,367,368,381,406,407,564,568,572,583,611,615,618,638,640,662,663,664,680,681,682,690,691,701,702 +0401_00143 10,11,12,15,19,20,21,22,179,182,284,285,286,287,300,309,333,339,340,341,342,345,346,347,352,353,366,367,375,381,391,393,394,406,407,421,440,441,444,452,453,463,529,536,538,541,564,567,568,572,580,583,593,606,614,615,616,618,638,639,640,644,646,647,657,660,662,663,664,680,681,682,683,684,685,687,689,690,691,692,693,696,697,699,702,703,704,705,708 +0401_00144 10,11,12,13,19,20,21,22,23,179,182,186,189,193,196,284,285,287,309,333,340,342,345,347,348,353,367,368,381,406,407,564,568,572,583,611,615,618,638,640,662,663,664,680,681,682,690,691,701,702 +0401_00145 10,11,12,15,19,20,21,284,285,286,287,333,340,342,345,346,347,352,353,366,367,375,381,391,392,406,421,441,444,453,536,541,567,580,582,593,614,615,616,638,640,643,660,683,686 +0401_00146 10,11,15,19,20,179,181,182,256,257,284,285,286,287,309,333,334,345,346,352,353,356,357,359,366,371,372,373,374,377,381,385,388,391,397,404,407,417,419,421,431,435,436,441,442,443,444,446,447,448,450,453,454,465,471,473,483,491,492,494,496,503,507,517,521,522,524,525,531,536,539,540,541,546,547,549,550,553,554,556,557,565,571,574,575,578,579,580,583,585,586,593,596,598,600,601,604,608,609,614,618,619,620,624,629,634,635,638,641,642,656,657,658,661,665,666,668,669,672,673,678,679,683,684,686,709,711 +0401_00147 10,11,12,15,16,17,19,20,21,22,31,144,146,147,151,154,256,257,284,285,286,287,300,309,315,333,340,341,342,345,346,347,352,353,356,358,359,366,367,374,376,377,379,380,388,390,391,392,394,397,398,404,406,407,408,412,417,419,421,426,432,438,439,440,442,443,444,448,450,451,452,454,457,465,473,483,485,486,488,492,494,495,496,500,505,507,520,522,524,536,537,539,541,546,548,550,554,561,567,568,570,572,573,581,583,586,593,594,597,603,612,613,614,615,618,625,637,638,639,640,655,657,658,660,663,664,674,675,681,682,683,684,691,692,703 +0401_00148 10,11,12,15,19,20,21,179,182,284,285,286,287,300,309,333,339,340,341,342,345,346,347,348,352,353,366,367,368,375,381,391,393,394,406,407,421,440,444,452,529,541,564,567,568,572,583,593,614,615,616,618,638,639,640,644,646,647,657,660,662,663,664,680,681,682,683,684,690,691,692,702,703,704 +0401_00149 10,11,12,15,19,20,21,179,182,284,285,286,287,300,309,333,339,340,341,342,345,346,347,348,352,353,366,367,368,375,381,391,393,394,406,407,421,440,444,452,529,541,564,567,568,572,583,593,614,615,616,618,638,639,640,644,646,647,657,660,662,663,664,680,681,682,683,684,690,691,692,702,703,704 +0401_00150 10,11,12,15,19,20,21,179,182,284,285,286,287,300,309,333,339,340,341,342,345,346,347,348,352,353,366,367,368,375,381,391,393,394,406,407,421,440,444,452,529,541,564,567,568,572,583,593,614,615,616,618,638,639,640,644,646,647,657,660,662,663,664,680,681,682,683,684,690,691,692,702,703,704 +0401_00151 10,11,12,15,16,19,20,21,31,144,147,179,181,182,256,257,284,285,286,287,300,309,315,333,340,342,345,346,347,352,353,356,359,366,367,371,372,373,374,376,377,379,380,385,388,390,391,392,394,397,398,404,406,407,408,412,417,419,421,426,435,436,439,442,443,446,447,448,450,451,452,454,457,465,473,483,485,488,492,496,503,505,507,517,520,522,524,531,539,540,541,546,547,550,556,561,568,572,573,577,583,586,593,594,597,602,613,614,615,618,622,629,637,638,639,640,644,646,647,648,655,657,658,663,664,675,681,683,684,691,692,703 +0401_00152 10,11,15,16,17,144,146,147,179,181,182,256,257,258,259,284,285,286,300,333,341,352,356,358,359,360,366,374,376,377,378,379,380,385,387,388,389,390,391,393,394,397,400,401,404,417,419,432,438,439,442,443,448,450,451,454,465,473,483,485,486,488,489,492,496,500,505,507,520,522,524,528,529,531,539,541,546,548,550,556,561,570,573,586,594,597,602,612,614,622,629,637,655,658,675 +0401_00153 10,11,15,19,20,34,284,285,286,287,294,300,309,333,339,341,345,346,350,352,353,354,366,369,381,394,407,414,421,441,444,453,529,536,537,567,580,618,638,644 +0401_00154 10,11,15,16,19,20,21,284,285,286,287,300,309,333,339,341,345,346,352,353,366,375,381,391,393,394,407,421,440,441,444,452,453,529,536,537,541,567,580,581,593,594,603,614,618,638,644,646,647,657,660,683,686,687,688 +0401_00155 10,11,12,15,16,144,146,147,179,181,182,256,257,284,285,286,333,334,339,341,345,346,352,356,357,359,366,371,372,373,374,375,377,385,388,391,392,397,404,417,419,431,435,436,442,443,446,447,448,450,454,465,471,473,483,491,492,496,503,507,517,521,522,524,525,531,539,540,541,546,547,550,553,556,557,565,571,577,578,579,583,585,586,593,594,596,600,601,604,608,609,614,619,629,634,635,641,657,658,661,665,666,669,678,679,680,684,689,697,709,710,711 +0401_00156 10,11,12,15,16,19,20,21,22,31,144,147,179,181,182,256,257,284,285,286,287,300,309,315,333,334,340,342,345,346,347,352,353,356,357,359,366,367,371,372,373,374,377,385,388,391,392,394,397,398,404,406,407,408,412,417,419,421,426,431,435,436,440,442,443,444,446,447,448,450,452,454,457,465,471,473,483,491,492,494,496,503,507,517,521,522,524,525,531,536,539,540,541,546,547,550,553,554,556,557,565,567,568,571,572,577,578,579,580,581,583,585,586,593,594,596,598,600,601,604,608,609,613,614,615,618,619,624,625,629,634,635,638,639,640,641,657,658,660,661,663,664,665,666,669,672,673,674,678,679,681,682,683,684,685,691,692,696,703,709,710 +0401_00157 10,11,15,16,19,179,181,182,256,257,284,285,286,287,300,333,334,345,346,352,356,357,359,366,371,373,374,375,376,377,379,380,385,388,390,391,393,394,397,400,401,404,417,419,421,431,436,439,442,443,446,447,448,450,451,452,454,465,473,483,485,488,489,492,496,505,507,520,522,524,528,531,539,541,546,550,556,561,573,577,586,594,597,600,602,614,622,629,637,646,647,648,655,658,675 +0401_00158 10,11,12,15,16,19,20,21,31,144,147,151,154,179,181,182,256,257,284,285,286,287,300,309,315,333,340,342,345,346,347,352,353,356,359,366,367,371,372,373,374,376,377,379,380,385,388,390,391,392,394,397,398,404,406,407,408,412,417,419,421,426,435,436,439,442,443,446,447,448,450,451,452,454,457,465,473,483,485,488,492,496,503,505,507,517,520,522,524,531,539,540,541,546,547,550,556,561,567,568,572,573,577,583,586,593,594,597,602,613,614,615,618,622,629,637,638,639,640,644,646,647,648,655,657,658,660,663,664,675,681,682,683,684,691,692,703 +0401_00159 10,11,15,16,17,144,146,147,179,181,182,256,257,258,259,284,285,286,300,333,341,352,356,358,359,360,366,374,375,376,377,378,379,380,385,387,388,389,390,391,392,393,394,397,398,400,401,404,417,419,432,438,439,442,443,448,450,451,454,465,473,483,485,486,488,489,492,496,500,505,507,520,522,524,528,529,531,539,541,546,548,550,556,561,570,573,586,594,597,602,612,614,622,629,637,655,658,675 +0401_00160 10,11,12,15,16,19,20,21,144,147,179,181,182,256,257,284,285,286,287,300,309,333,340,342,345,346,347,352,353,356,359,366,367,371,372,373,374,376,377,379,380,385,388,390,391,392,394,397,398,404,406,407,417,419,421,435,436,439,442,443,446,447,448,450,451,452,454,465,473,483,485,488,492,496,503,505,507,517,520,522,524,531,539,540,541,546,547,550,556,561,567,568,572,573,577,583,586,593,594,597,602,613,614,615,618,622,629,637,638,639,640,644,646,647,648,655,657,658,660,663,664,675,681,682,683,684,691,692,703 +0401_00161 10,11,15,16,19,20,21,31,284,285,286,287,300,305,309,315,345,346,352,353,366,375,376,381,391,392,394,407,412,419,421,426,441,444,451,453,457,520,537,541,561,567,597,603,655,660 +0401_00162 10,11,15,19,20,284,285,286,287,345,346,347,352,353,366,367,375,381,391,392,406,421,441,444,453,541,567,615,616,660 +0401_00163 10,11,12,15,16,19,20,284,285,286,287,300,309,333,339,341,345,346,352,353,366,375,381,391,393,394,407,421,440,441,444,452,453,529,536,537,541,567,580,583,593,603,614,618,638,644,646,647,657,660,680,681,684,685,690,693 +0401_00164 10,11,15,19,34,144,147,284,285,286,287,294,300,333,339,341,345,346,350,352,353,354,366,369,394,413,421,444,508,529,536,537,580,587,644,659 +0401_00165 10,11,15,16,19,20,284,285,286,287,300,309,333,345,346,352,353,366,376,381,391,394,407,419,421,441,444,451,453,454,488,536,580,593,618,638,683,686 +0401_00166 10,11,12,15,16,19,20,21,22,31,144,147,179,181,182,256,257,284,285,286,287,300,309,315,333,340,342,345,346,347,352,353,356,359,366,367,371,372,373,374,376,377,379,380,385,388,390,391,392,394,397,398,404,406,407,408,412,417,419,421,426,435,436,439,442,443,446,447,448,450,451,452,454,457,465,473,483,485,488,492,496,503,505,507,517,520,522,524,531,539,540,541,546,547,550,556,561,567,568,572,573,577,583,586,593,594,597,602,613,614,615,618,622,629,637,638,639,640,644,646,647,648,655,657,658,660,663,664,675,681,682,683,684,691,692,703 +0401_00167 10,11,15,19,20,21,34,284,285,286,287,294,300,309,333,339,341,345,346,350,352,353,354,366,369,381,394,407,413,421,441,444,453,508,529,536,537,567,587,618,644,659 +0401_00168 10,11,12,15,16,19,20,21,144,147,179,181,182,256,257,284,285,286,287,300,309,333,340,342,345,346,347,352,353,356,359,366,367,371,372,373,374,376,377,379,380,385,388,390,391,392,394,397,398,404,406,407,417,419,421,435,436,439,442,443,446,447,448,450,451,452,454,465,473,483,485,488,492,496,503,505,507,517,520,522,524,531,539,540,541,546,547,550,556,561,568,572,573,577,583,586,593,594,597,602,613,614,615,618,622,629,637,638,639,640,644,646,647,648,655,657,658,663,664,675,681,683,684,691,692,703 +0401_00169 10,11,12,15,19,20,179,181,182,256,257,284,285,286,287,309,333,334,341,342,345,346,347,352,353,356,357,358,359,366,367,371,373,374,375,377,382,383,385,388,391,397,404,407,417,419,421,431,432,436,437,438,442,443,444,446,447,448,449,450,454,462,465,471,473,483,491,492,494,496,498,499,507,521,522,524,525,531,536,539,540,541,542,544,546,549,550,553,554,556,557,565,567,571,572,574,575,578,579,580,582,583,585,586,588,591,593,596,598,600,601,604,607,608,609,614,618,619,620,624,626,629,634,635,638,639,641,642,643,652,656,657,658,660,661,665,666,668,669,672,678,679,680,681,682,683,684,685,686,687,690,692,703,704,709,710,711,713 +0401_00170 10,11,12,15,19,20,179,180,256,284,285,286,287,300,309,333,334,340,342,345,346,347,352,353,356,357,366,367,371,372,375,382,383,385,394,406,407,417,431,435,442,447,471,477,491,499,517,521,525,529,542,543,545,549,553,557,565,566,567,568,571,572,574,575,579,583,585,590,591,593,595,596,600,604,605,607,608,609,618,619,620,627,631,632,635,638,641,642,644,652,656,661,663,664,665,667,668,669,678,679,680,681,682,684,689,690,691,692,697,699,700,702,709,710,711,715,736,762,778,799,825 +0401_00171 10,11,12,15,19,20,179,180,256,284,285,286,287,300,309,333,334,340,342,345,346,347,352,353,356,357,366,367,371,372,375,382,383,385,391,393,394,407,417,431,435,442,447,471,491,499,517,521,525,529,541,542,543,545,549,553,557,565,567,568,571,572,574,575,579,583,585,591,593,596,600,604,607,608,609,614,618,619,620,632,635,638,641,642,644,652,656,660,661,664,665,668,669,678,679,680,681,682,684,689,690,691,692,697,699,700,702,703,709,710,711,715,736,762,778,799,825 +0401_00172 10,11,19,20,21,179,180,284,285,287,309,333,334,338,340,342,345,347,353,367,381,407,421,441,444,453,463,536,538,568,572,580,583,618,638,640,664,680,681,682,685,687,689,690,691,693,694,699,700,702,705,706,709,710,711,778,783,799,804,825 +0401_00173 10,11,15,16,19,20,21,179,181,182,284,285,286,287,300,309,333,339,341,345,346,352,353,366,376,381,391,393,394,407,421,440,441,444,452,453,529,536,537,541,561,567,580,581,593,594,603,614,618,637,638,644,646,647,648,651,655,660,683,686,687,688 +0401_00174 10,11,15,16,19,284,285,286,287,300,333,345,346,352,353,366,375,391,393,394,421,440,444,452,529,541,593,614,644,646,647,657 +0401_00175 10,15,19,20,284,285,286,287,300,309,345,346,352,353,366,367,381,391,393,394,407,421,441,444,449,452,453,529,537,541,567,603,646,647,660 +0401_00176 10,11,15,19,20,179,181,182,284,285,286,287,300,309,333,339,341,345,346,352,353,366,381,391,393,394,407,421,441,444,453,529,536,537,541,567,580,583,593,603,614,618,638,644,657,660,680,681,684,685,690,693 +0401_00177 10,11,15,19,20,284,285,286,287,300,309,333,345,346,352,353,366,381,394,407,421,441,444,453,529,536,580,583,593,618,638,644,681,684,685,692,696 +0401_00178 10,11,15,16,19,20,144,146,147,256,257,284,285,286,287,300,309,333,341,345,346,352,353,356,358,359,366,371,373,374,376,377,380,381,388,390,391,393,394,397,400,401,404,407,417,419,421,432,435,436,438,441,442,443,444,446,447,448,450,451,453,454,465,471,473,483,485,486,488,489,491,492,496,500,503,505,507,517,520,521,522,524,525,528,529,539,540,541,546,547,548,554,556,557,561,565,570,573,574,585,586,597,600,612,614,620,637,644,655,658,661,665,668,672,673,675,678,679 +0401_00179 10,11,12,15,19,20,179,180,256,284,285,286,287,300,309,333,334,340,342,345,346,347,352,353,356,357,366,367,371,372,382,383,385,394,407,417,431,435,442,447,471,491,499,517,521,525,529,542,543,549,553,557,565,567,571,572,574,575,579,583,585,591,593,596,600,604,607,608,609,618,619,620,635,638,641,642,644,652,656,661,665,668,669,678,679,680,681,684,689,690,691,697,699,702,709,710,711,715,778 +0401_00180 10,11,15,16,19,20,21,179,181,182,256,257,284,285,286,287,300,309,333,341,345,352,353,356,358,359,371,372,376,377,380,381,382,385,388,390,391,393,394,397,400,401,404,407,417,419,421,432,435,438,440,441,442,443,444,447,450,451,452,453,454,462,465,473,483,485,488,489,491,494,495,496,503,505,507,520,524,525,528,531,536,537,539,540,546,547,549,550,554,556,557,561,567,571,573,574,575,580,581,586,593,594,597,598,601,602,603,614,618,620,622,624,625,629,634,637,638,642,644,646,648,651,655,656,658,660,666,668,672,673,674,675,683,686,687,688 +0401_00181 10,11,15,19,20,179,180,256,284,285,286,287,300,309,333,334,341,342,345,352,353,356,357,371,372,377,378,381,382,383,385,394,407,417,421,431,435,438,441,442,444,447,450,453,465,471,491,494,499,503,517,521,525,536,542,543,546,547,549,550,553,554,557,565,571,574,575,576,579,580,582,583,585,591,593,596,598,600,601,604,607,608,609,618,619,620,624,626,634,635,638,640,641,642,643,644,652,656,661,665,666,668,669,672,673,678,679,680,681,683,684,685,686,689,690,693,699,705,709,710,711,722,738,757,785,801,820 +0401_00182 10,11,12,15,19,20,179,180,256,284,285,286,287,300,309,333,334,340,342,345,346,347,352,353,356,357,366,367,371,372,375,382,383,385,391,393,394,407,417,431,435,442,447,471,491,499,517,521,525,529,541,542,543,549,553,557,565,567,571,572,574,575,579,583,585,591,593,596,600,604,607,608,609,614,618,619,620,635,638,641,642,644,652,656,660,661,665,668,669,678,679,680,681,684,689,690,691,697,699,702,709,710,711,715,778 +0401_00183 10,11,15,19,20,284,285,286,287,300,309,345,346,352,353,366,375,381,391,393,394,407,421,440,441,444,452,453,529,537,541,567,603,644,646,647,657,660 +0401_00184 10,11,19,20,21,34,179,180,256,284,285,287,294,309,333,342,345,353,354,356,371,372,382,383,384,385,407,409,415,417,435,442,447,458,459,460,466,471,482,491,499,517,521,525,532,533,542,543,549,553,557,565,571,574,575,579,583,585,591,596,600,604,607,609,618,619,620,635,638,641,642,652,656,661,665,668,669,678,679,680,681,690,721,784 +0401_00185 10,11,15,16,19,20,179,181,182,256,257,284,285,286,287,300,333,345,346,352,353,356,359,366,371,372,373,374,376,377,380,382,385,388,390,391,393,394,397,400,401,404,417,419,421,435,436,440,442,443,444,446,447,448,450,451,452,454,465,473,483,485,488,489,492,494,496,503,505,507,517,520,522,524,528,529,531,536,539,540,541,546,547,550,554,556,561,573,577,581,586,594,597,602,614,622,625,629,637,644,646,647,648,651,655,658,673,674,675 +0401_00186 10,11,15,16,19,20,179,181,182,284,285,286,287,300,333,345,346,352,353,366,376,391,393,394,421,440,444,452,529,536,541,561,581,594,614,637,644,646,647,648,651,655 +0401_00187 10,11,12,13,15,16,17,19,20,21,22,23,31,32,144,146,147,151,154,179,181,182,186,189,256,257,258,259,284,285,286,287,300,309,315,333,340,341,342,345,346,347,348,352,353,356,358,359,360,366,367,368,374,376,377,378,379,380,381,382,385,387,388,389,390,391,392,393,394,397,398,400,401,404,406,407,408,412,417,419,421,426,432,438,439,440,442,443,444,448,450,451,452,454,457,465,473,483,485,486,488,489,492,494,495,496,500,505,507,520,522,524,528,531,536,537,539,541,546,548,550,554,556,561,564,567,568,570,572,573,581,583,586,593,594,597,602,603,612,613,614,615,618,622,625,629,637,638,639,640,648,655,657,658,660,662,663,664,674,675,680,681,682,683,684,690,691,692,702,703 +0401_00188 10,11,15,19,20,179,181,182,256,257,284,285,286,287,309,333,334,345,346,352,353,356,357,359,366,371,372,373,374,377,381,385,388,391,397,404,407,417,419,421,431,435,436,441,442,443,444,446,447,448,450,453,454,465,471,473,483,491,492,494,496,503,507,517,521,522,524,525,531,536,539,540,541,546,547,549,550,553,554,556,557,565,571,574,575,577,578,579,580,581,583,585,586,593,596,598,600,601,604,608,609,614,618,619,620,624,625,629,634,635,638,639,641,642,656,657,658,661,665,666,668,669,672,673,674,678,679,681,684,685,692,696,703,709,710 +0401_00189 10,11,15,19,20,179,181,182,256,257,284,285,286,287,309,333,341,345,346,352,353,356,358,359,366,371,372,373,374,377,381,385,388,391,397,404,407,417,419,421,432,435,436,438,441,442,443,444,446,447,448,450,453,454,462,465,471,473,483,491,492,494,495,496,503,507,517,521,522,524,525,531,536,537,539,540,541,546,547,549,550,553,554,556,557,565,567,571,574,575,577,578,579,580,583,585,586,593,596,598,600,601,603,604,608,609,614,618,619,620,624,629,634,635,638,641,642,656,657,658,660,661,665,666,668,669,672,673,678,679,680,681,684,685,690,693 +0401_00190 10,11,15,19,20,34,284,285,286,287,294,300,309,333,339,341,345,346,350,352,353,354,366,369,375,381,394,407,413,421,441,444,453,508,529,536,537,567,580,587,618,638,644 +0401_00191 10,11,15,19,20,179,180,256,284,285,286,287,300,309,333,334,341,342,345,352,353,356,357,371,372,377,378,381,382,383,385,394,407,417,421,431,435,438,441,442,444,447,450,453,465,471,491,494,499,503,517,521,525,536,542,543,544,546,547,549,550,553,554,557,565,567,571,574,575,579,580,583,585,588,591,593,596,598,600,601,604,607,608,609,618,619,620,624,634,635,638,641,642,644,652,656,661,665,666,668,669,672,673,678,679,680,681,683,684,685,686,689,690,691,693,694,699,702,705,706,709,710,711,715,738,764,778,801,827 +0401_00192 10,11,15,19,20,34,284,285,286,287,294,300,309,333,339,341,345,346,350,352,353,354,366,369,375,381,394,407,413,421,441,444,453,508,529,536,537,567,580,587,618,638,644 +0401_00193 10,11,15,19,20,21,284,285,286,287,300,309,333,339,341,345,346,352,353,366,375,381,391,393,394,407,421,440,441,444,452,453,529,536,537,541,567,580,581,603,614,618,638,639,644,646,647,657,660,682,687,688 +0401_00194 10,11,12,15,16,17,19,20,21,22,31,144,146,147,151,154,179,181,182,256,257,258,259,284,285,286,287,300,309,315,333,340,341,342,345,346,347,352,353,356,358,359,360,366,367,374,376,377,378,379,380,382,385,387,388,389,390,391,392,393,394,397,398,400,401,404,406,407,408,412,417,419,421,426,432,438,439,440,442,443,444,448,450,451,452,454,457,465,473,483,485,486,488,489,492,494,495,496,500,505,507,520,522,524,528,529,531,536,537,539,541,546,548,550,554,556,561,567,568,570,572,573,581,583,586,593,594,597,602,603,612,613,614,615,618,622,625,629,637,638,639,640,647,648,655,657,658,660,663,664,674,675,681,682,683,684,691,692,703 +0401_00195 10,11,15,16,19,179,181,182,256,257,284,285,286,287,300,333,334,345,346,352,353,356,357,359,366,371,372,373,374,377,385,388,391,394,397,404,417,419,421,431,435,436,440,442,443,444,446,447,448,450,452,454,465,471,473,483,491,492,494,496,503,507,517,521,522,524,525,531,536,539,540,541,546,547,550,553,554,556,557,565,571,577,578,579,580,581,583,585,586,593,594,596,598,600,601,604,608,609,614,619,624,625,629,634,635,641,657,658,661,665,666,669,672,673,674,678,679,684,685,696,709,710 +0401_00196 10,11,12,15,19,20,21,179,180,256,284,285,286,287,300,309,333,334,339,341,342,345,346,352,353,356,357,366,371,372,381,382,383,385,394,407,417,421,431,435,441,442,444,447,453,471,491,499,517,521,525,529,536,537,542,543,545,549,553,557,565,567,568,571,574,575,579,580,583,585,591,593,596,600,604,607,608,609,618,619,620,632,635,638,641,642,644,652,656,661,664,665,668,669,678,679,680,681,684,685,689,690,692,693,697,699,700,704,705,709,710,711,715,736,762,778,799,825 +0401_00197 10,11,19,20,21,284,285,287,309,333,340,342,345,347,353,367,381,407,421,441,444,453,536,572,580,582,583,618,638,640,643,681,685,691,694,695 +0401_00198 10,11,15,19,20,179,180,256,284,285,286,287,300,309,333,334,341,342,345,352,353,356,357,371,372,377,378,381,382,383,385,394,407,417,421,431,435,438,441,442,444,447,450,453,465,471,491,494,499,503,521,525,536,542,543,546,547,549,550,553,554,557,565,571,574,575,579,580,583,585,591,593,596,598,600,601,604,607,608,609,618,619,620,624,634,635,638,639,641,642,644,652,653,656,661,665,666,668,669,672,673,678,679,680,681,682,683,684,685,686,687,689,690,692,693,699,700,704,705,709,710,711,736,738,743,799,801,806 +0401_00199 10,11,15,19,179,180,256,284,285,286,287,300,309,333,341,342,345,352,353,356,371,372,377,378,382,383,385,394,407,417,435,438,442,447,450,465,471,491,499,503,517,521,525,542,543,544,546,547,549,550,553,557,565,567,571,574,575,579,583,585,588,591,593,596,600,601,604,607,608,609,618,619,620,634,635,638,641,642,644,652,656,661,665,666,668,669,678,679,680,681,684,690,764,827 +0401_00200 10,11,19,20,21,284,285,287,309,333,345,353,381,407,421,441,444,453,536,580,618,638,682,687,688 +0401_00201 10,11,12,15,19,20,21,284,285,286,287,300,309,333,339,341,345,346,347,352,353,366,367,381,394,406,407,421,441,444,453,529,536,537,567,580,615,618,638,639,644,682,687,688 +0401_00202 10,11,15,16,17,19,144,146,147,179,181,182,256,257,258,259,284,285,286,287,300,333,341,352,353,356,358,359,360,366,374,376,377,378,379,380,382,385,387,388,389,390,391,393,394,397,400,401,404,417,419,421,432,438,439,440,442,443,444,448,450,451,452,454,465,473,483,485,486,488,489,492,494,495,496,500,505,507,520,522,524,528,529,531,536,537,539,541,546,548,550,554,556,561,570,573,581,586,594,597,602,603,612,614,622,625,629,637,647,648,655,658,674,675 +0401_00203 10,11,12,15,16,19,20,21,22,31,144,147,179,181,182,256,257,284,285,286,287,300,309,315,333,340,342,345,346,347,352,353,356,359,366,367,371,372,373,374,376,377,380,382,385,388,390,391,392,393,394,397,398,400,401,404,406,407,408,412,417,419,421,426,435,436,440,442,443,444,446,447,448,450,451,452,454,457,465,473,483,485,488,489,492,494,496,503,505,507,517,520,522,524,528,531,536,539,540,541,546,547,550,554,556,561,568,572,573,577,581,583,586,593,594,597,602,613,614,615,618,622,625,629,637,638,639,640,644,646,647,648,651,655,657,658,663,664,673,674,675,681,683,684,691,692,703 +0401_00204 10,11,15,19,20,21,179,181,182,256,257,284,285,286,287,309,333,334,341,345,346,352,353,356,357,358,359,366,371,372,373,374,377,381,385,388,391,397,404,407,417,419,421,431,432,435,436,438,441,442,443,444,446,447,448,450,453,454,462,465,471,473,483,491,492,494,495,496,503,507,517,521,522,524,525,531,536,537,539,540,541,546,547,549,550,553,554,556,557,565,567,571,574,575,577,578,579,580,581,583,585,586,593,596,598,600,601,603,604,608,609,614,618,619,620,624,625,629,634,635,638,639,641,642,656,657,658,660,661,665,666,668,669,672,673,674,678,679,680,681,682,684,685,687,688,690,692,693,696,703,709,710,711 +0401_00205 10,11,19,20,21,284,285,287,309,333,334,338,342,345,353,381,407,421,441,444,453,463,536,538,568,580,582,583,618,638,640,643,664,681,682,685,687,688,691,694,695,709,711 +0401_00206 10,11,12,15,16,17,19,20,21,22,31,144,146,147,151,154,179,181,182,256,257,258,259,284,285,286,287,300,309,315,333,340,341,342,345,346,347,352,353,356,358,359,360,366,367,374,376,377,378,379,380,382,385,387,388,389,390,391,392,393,394,397,398,400,401,404,406,407,408,412,417,419,421,426,432,438,439,440,442,443,444,448,450,451,452,454,457,465,473,483,485,486,488,489,492,494,495,496,500,505,507,520,522,524,528,531,536,537,539,541,546,548,550,554,556,561,567,568,570,572,573,581,583,586,593,594,597,602,603,612,613,614,615,618,622,625,629,637,638,639,640,646,648,651,655,657,658,660,663,664,674,675,681,682,683,684,691,692,703 +0401_00207 10,11,12,15,19,20,179,181,182,256,257,284,285,286,287,309,333,334,341,342,345,346,347,352,353,356,357,358,359,366,367,371,373,374,375,377,382,383,385,388,391,397,404,407,417,419,431,432,436,438,442,443,446,447,448,450,454,462,465,471,473,483,491,492,496,498,499,507,521,522,524,525,531,539,540,541,542,544,546,549,550,553,556,557,565,567,571,572,574,575,576,578,579,583,585,586,588,591,593,596,600,601,604,607,608,609,614,618,619,620,629,634,635,638,639,640,641,642,652,656,657,658,660,661,665,666,668,669,678,679,680,681,682,683,684,690,692,703,704,709,710,711,713 +0401_00208 10,11,15,16,19,20,21,179,181,182,256,257,284,285,286,287,300,309,333,334,345,346,352,353,356,357,359,366,371,373,374,376,377,380,381,382,385,388,390,391,393,394,397,400,401,404,407,417,419,421,431,436,440,441,442,443,444,446,447,448,450,451,452,453,454,465,473,483,485,488,489,492,494,496,505,507,520,522,524,528,529,531,536,539,541,546,549,550,554,556,561,573,574,577,581,582,586,589,594,597,602,614,618,622,625,629,637,639,643,646,647,648,651,655,658,668,673,674,675 +0401_00209 10,11,15,19,20,179,180,256,284,285,286,287,300,309,333,334,341,342,345,352,353,356,357,371,372,377,378,381,382,383,385,394,407,417,421,431,435,438,441,442,444,447,450,453,465,471,491,494,499,503,517,521,525,536,542,544,546,547,549,550,553,554,557,565,567,571,574,575,576,579,580,582,583,585,588,591,593,596,598,600,601,604,607,608,609,618,619,620,624,626,634,635,638,640,641,642,643,644,652,656,661,665,666,668,669,672,673,678,679,680,681,683,684,685,686,689,690,693,699,705,709,710,711,738,757,764,801,820,827 +0401_00210 10,11,12,15,19,20,21,22,179,182,284,285,286,287,300,309,333,339,340,341,342,345,346,347,348,352,353,366,367,368,375,381,391,393,394,406,407,421,440,441,444,452,453,463,529,536,538,541,564,567,568,572,583,593,606,614,615,616,618,638,639,640,644,646,647,657,660,662,663,664,680,681,682,683,684,690,691,692,702,703,704 +0401_00211 10,11,12,15,16,17,19,20,21,31,144,146,147,151,154,179,181,182,256,257,258,259,284,285,286,287,300,309,315,333,340,341,342,345,346,347,352,353,356,358,359,360,366,367,374,376,377,378,379,380,385,387,388,389,390,391,392,394,397,398,404,406,407,408,412,417,419,426,432,438,439,442,443,448,450,451,454,457,465,473,483,485,486,488,492,496,500,505,507,520,522,524,531,539,541,546,548,550,556,561,568,570,572,573,583,586,593,594,597,602,612,613,614,615,618,622,629,637,638,639,640,655,657,658,663,664,675,681,683,684,691,692,703 +0401_00212 10,11,15,19,20,144,146,147,284,285,286,287,300,309,333,339,341,345,346,352,353,366,381,391,393,394,407,421,440,441,444,452,453,529,536,537,541,567,580,583,593,603,614,618,638,644,646,647,657,660,681,684,685,686,692,694,695,696 +0401_00213 10,11,15,19,20,144,146,147,284,285,286,287,300,309,333,339,341,345,346,352,353,366,381,391,393,394,407,421,440,441,444,452,453,529,536,537,541,567,580,583,593,603,614,618,638,644,646,647,657,660,681,684,685,686,692,694,695,696 +0401_00214 10,11,15,19,20,144,146,147,284,285,286,287,300,309,333,339,341,345,346,352,353,366,381,391,393,394,407,421,440,441,444,452,453,529,536,537,541,567,580,583,593,603,614,618,638,644,646,647,657,660,681,684,685,686,692,694,695,696 +0401_00215 10,11,19,20,21,284,285,287,309,333,345,353,381,407,417,421,435,441,442,444,447,453,517,525,554,574,620,668,672,673 +0401_00216 10,11,12,15,16,19,20,21,179,180,256,284,285,286,287,300,309,333,334,339,341,342,345,346,352,353,356,357,366,371,372,377,378,381,382,383,385,394,407,417,421,431,433,435,438,441,442,444,447,450,453,465,471,491,494,499,517,521,525,529,536,537,542,543,544,546,549,550,553,554,557,565,567,571,574,575,579,580,581,583,585,588,591,593,596,598,600,601,604,607,608,609,618,619,620,624,625,634,635,638,641,642,644,652,656,661,665,666,668,669,672,673,674,678,679,680,681,684,685,687,688,689,690,693,697,699,700,705,709,710,711,736,759,764,799,822,827 +0401_00217 10,11,12,15,16,17,19,20,21,144,146,147,151,154,256,257,284,285,286,287,300,309,333,340,341,342,345,346,347,352,353,356,358,359,366,367,374,376,377,379,380,388,390,391,392,394,397,398,404,406,407,417,419,421,432,438,439,440,442,443,444,448,450,451,452,454,465,473,483,485,486,488,492,494,495,496,500,505,507,520,522,524,536,537,539,541,546,548,550,554,561,567,568,570,572,573,581,583,586,593,594,597,603,612,613,614,615,618,625,637,638,639,640,655,657,658,660,663,664,674,675,681,682,683,684,691,692,703 +0401_00218 10,11,12,15,16,19,20,21,284,285,286,287,300,309,333,339,341,345,346,352,353,366,375,381,391,393,394,407,421,440,441,444,452,453,529,536,537,541,567,570,580,583,593,603,612,614,618,638,644,646,647,657,660,681,684,685,686,692,694,695,696,703 +0401_00219 10,11,12,15,19,20,179,180,184,185,186,256,284,285,286,287,300,309,333,334,339,341,342,345,346,352,353,356,357,366,371,372,375,382,383,385,391,393,394,407,417,431,435,442,447,465,471,491,499,521,525,529,541,542,543,545,549,550,553,557,565,568,571,574,575,579,583,585,591,593,596,600,604,607,608,609,614,618,619,620,629,632,634,635,638,641,642,644,652,656,657,661,664,665,668,669,678,679,680,681,683,684,689,690,692,697,699,700,703,704,709,710,711,713,715,736,756,762,778,799,819,825 +0401_00220 10,11,15,16,19,20,144,146,147,284,285,286,287,300,345,346,352,353,366,375,376,391,392,393,394,421,440,444,452,537,541,561,570,603,612,637,644,646,647,648,651,655 +0401_00221 10,11,15,19,20,21,284,285,286,287,300,309,333,339,341,345,346,352,353,366,375,381,391,393,394,407,421,440,441,444,452,453,529,536,537,541,567,580,583,593,603,614,618,638,644,646,647,657,660,681,683,685,686,691,694,695 +0401_00222 10,11,12,15,19,20,179,180,256,284,285,286,287,300,309,333,334,339,341,342,345,346,352,353,356,357,366,371,372,381,382,383,385,394,407,417,421,431,435,441,442,444,447,453,471,491,499,517,521,525,529,536,537,542,543,549,553,557,565,567,571,574,575,579,580,583,585,591,593,596,600,604,607,608,609,618,619,620,635,638,641,642,644,652,656,661,665,668,669,678,679,680,681,684,685,689,690,693,697,699,705,709,710,711,715,778 +0401_00223 10,11,12,15,19,179,180,256,284,285,286,287,300,309,333,334,342,345,346,352,353,356,357,366,371,372,382,383,385,394,407,417,431,435,442,447,471,491,499,517,521,525,529,542,543,549,553,557,565,571,574,575,579,583,585,591,593,596,600,604,607,608,609,618,619,620,635,638,641,642,644,652,656,661,665,668,669,678,679,680,681,684,689,690,697,709,710,711,715,778 +0401_00224 10,11,12,15,16,19,20,21,144,147,179,181,182,256,257,284,285,286,287,300,309,333,340,342,345,346,347,352,353,356,359,366,367,371,372,373,374,376,377,380,382,385,388,390,391,392,393,394,397,398,400,401,404,406,407,417,419,421,435,436,440,442,443,444,446,447,448,450,451,452,454,465,473,483,485,488,489,492,494,496,503,505,507,517,520,522,524,528,531,536,539,540,541,546,547,550,554,556,561,567,568,572,573,577,581,583,586,593,594,597,602,613,614,615,618,622,625,629,637,638,639,640,644,646,647,648,651,655,657,658,660,663,664,673,674,675,681,682,683,684,691,692,703 +0401_00225 10,11,12,15,16,17,19,20,21,31,144,146,147,151,154,158,161,179,181,182,256,257,258,259,284,285,286,287,300,309,315,333,340,341,342,345,346,347,352,353,356,358,359,360,366,367,374,376,377,378,379,380,385,387,388,389,390,391,392,394,397,398,404,406,407,408,412,417,419,426,432,438,439,442,443,448,450,451,454,457,465,473,483,485,486,488,492,496,500,505,507,520,522,524,531,539,541,546,548,550,556,561,567,568,570,572,573,583,586,593,594,597,602,612,613,614,615,618,622,629,637,638,639,640,655,657,658,660,663,664,675,681,682,683,684,691,692,703 +0401_00226 10,11,12,15,16,19,144,146,147,179,181,182,256,257,284,285,286,287,333,334,339,341,345,346,352,353,356,357,359,366,371,372,373,374,375,377,385,388,391,392,397,404,417,419,421,431,435,436,440,442,443,444,446,447,448,450,452,454,465,471,473,483,491,492,496,503,507,517,521,522,524,525,531,536,539,540,541,546,547,550,553,556,557,565,571,577,578,579,580,583,585,586,593,594,596,600,601,604,608,609,614,619,629,634,635,641,646,647,657,658,661,665,666,669,678,679,680,684,685,686,689,693,697,705,709,710,711 +0401_00227 10,11,12,15,16,17,19,20,21,34,144,146,147,151,154,179,181,182,256,257,258,259,284,285,286,287,294,300,309,333,339,340,341,342,345,346,347,350,352,353,354,356,358,359,360,366,367,369,374,376,377,378,379,380,381,385,387,388,389,390,391,392,394,397,398,404,406,407,413,417,419,421,432,438,439,441,442,443,444,448,450,451,453,454,465,473,483,485,486,488,492,496,500,505,507,508,520,522,524,529,531,536,537,539,541,546,548,550,556,561,567,568,570,572,573,580,583,586,587,593,594,597,602,612,613,614,615,618,622,629,637,638,639,640,644,655,657,658,659,660,663,664,675,681,683,684 +0401_00228 10,11,15,19,20,284,285,286,287,300,309,333,345,346,352,353,366,375,381,391,393,394,407,421,440,441,444,452,453,529,536,537,541,567,603,614,644,646,647,657,660 +0401_00229 10,11,12,13,15,16,17,19,20,21,144,146,147,151,153,154,158,160,161,256,257,284,285,286,287,300,333,339,341,345,346,352,353,356,358,359,366,371,373,374,376,377,380,388,390,391,392,393,394,397,400,401,404,417,419,421,432,436,438,440,442,443,444,446,447,448,450,451,452,454,473,483,485,486,488,489,491,492,496,500,503,505,507,520,522,524,528,529,536,537,539,540,541,546,547,548,557,561,570,571,573,580,583,586,593,594,596,597,600,603,608,609,612,614,637,641,644,646,647,655,657,658,666,675,684,685,686,695,696 +0401_00230 10,11,12,15,16,19,20,179,181,182,256,257,284,285,286,287,300,309,333,334,345,346,352,353,356,357,359,366,371,372,373,374,377,381,385,388,391,393,394,397,404,407,417,419,421,431,435,436,440,441,442,443,444,446,447,448,450,452,453,454,465,471,473,483,491,492,494,496,503,507,517,521,522,524,525,529,531,536,537,539,540,541,546,547,550,553,554,556,557,565,567,571,577,578,579,580,581,583,585,586,593,594,596,598,600,601,603,604,608,609,614,619,624,625,629,634,635,641,646,647,657,658,660,661,665,666,669,672,673,674,678,679,684,685,696,709,710 +0401_00231 10,11,15,16,17,19,179,181,182,186,188,189,256,257,258,259,284,285,286,287,300,333,341,345,346,352,353,356,358,359,360,366,371,373,374,376,377,378,379,380,382,385,387,388,389,390,391,393,394,397,400,401,404,417,419,421,432,436,438,439,440,442,443,444,446,447,448,450,451,452,454,465,473,483,485,486,488,489,492,494,495,496,500,503,505,507,517,520,522,524,528,531,536,537,539,540,541,546,547,548,550,554,556,561,570,573,578,581,586,594,597,602,603,612,614,622,625,629,637,648,655,657,658,674,675 +0401_00232 10,11,12,15,19,179,180,256,284,285,286,287,309,333,334,342,345,346,352,353,356,357,366,371,372,375,382,383,385,391,392,407,417,431,435,442,447,471,491,499,517,521,525,541,542,543,549,553,557,565,571,574,575,579,583,585,591,593,596,600,604,607,608,609,614,618,619,620,635,638,641,642,652,656,661,665,668,669,678,679,680,681,684,689,690,697,709,710,711,715,778 +0401_00233 10,11,12,15,19,20,21,284,285,286,287,333,340,342,345,346,347,352,353,366,367,375,381,391,392,406,421,441,444,453,536,541,567,580,582,593,614,615,616,638,640,643,660,683,686 +0401_00234 10,11,15,19,20,284,285,286,287,300,309,333,334,336,339,341,345,346,352,353,366,375,381,394,407,421,441,444,453,529,536,537,567,580,583,593,618,638,644,681,685,709,711 +0401_00235 10,11,15,19,20,284,285,286,287,300,309,333,334,336,339,341,345,346,352,353,366,375,381,394,407,421,441,444,453,529,536,537,567,580,583,593,618,638,644,681,685,709,711 +0401_00236 10,11,12,15,19,179,180,256,284,285,286,287,300,309,333,334,342,345,346,352,353,356,357,366,371,372,375,382,383,385,391,393,394,407,417,431,435,442,447,471,491,499,517,521,525,529,541,542,543,549,553,557,565,571,574,575,579,583,585,591,593,596,600,604,607,608,609,614,618,619,620,635,638,641,642,644,652,656,661,665,668,669,678,679,680,681,684,689,690,697,709,710,711,715,778 +0401_00237 10,11,12,15,16,19,20,21,22,31,144,147,179,181,182,256,257,284,285,286,287,300,309,315,333,334,340,342,345,346,347,352,353,356,357,359,366,367,371,373,374,375,376,377,380,382,385,388,390,391,392,393,394,397,398,400,401,404,406,407,408,412,417,419,421,426,431,436,440,442,443,444,446,447,448,450,451,452,454,457,465,473,483,485,488,489,492,494,496,505,507,520,522,524,528,531,536,539,541,546,550,554,556,561,568,572,573,577,581,583,586,593,594,597,600,602,613,614,615,618,622,625,629,637,638,639,640,646,647,648,651,655,657,658,663,664,673,674,675,681,683,684,691,692,703 +0401_00238 10,11,15,19,20,284,285,286,287,300,309,333,339,341,345,346,352,353,366,375,381,391,393,394,407,421,440,441,444,452,453,529,536,537,541,567,603,618,644,646,647,657,660 +0401_00239 10,11,12,15,16,19,144,146,147,179,180,256,257,258,284,285,286,287,300,309,333,334,341,342,345,346,352,353,356,357,358,359,366,371,372,373,374,377,378,382,383,385,386,387,388,391,393,394,397,400,401,404,407,417,419,431,432,435,436,438,442,443,446,447,448,450,454,465,471,473,483,491,492,496,499,503,507,517,521,522,524,525,528,529,531,539,540,541,542,543,546,547,549,550,553,556,557,565,571,574,575,577,578,579,583,585,586,591,593,596,600,601,604,607,608,609,614,618,619,620,629,634,635,638,641,642,644,652,656,657,658,661,665,666,668,669,678,679,680,681,683,684,689,690,692,697,698,699,700,703,709,710,711,713,722,736,759,785,799,822 +0401_00240 10,11,15,16,17,144,146,147,179,181,182,256,257,258,259,284,285,286,300,333,341,345,346,352,356,358,359,360,366,371,373,374,376,377,378,379,380,385,387,388,389,390,391,393,394,397,400,401,404,417,419,432,436,438,439,442,443,446,447,448,450,451,454,465,473,483,485,486,488,489,492,496,500,503,505,507,520,522,524,528,529,531,539,540,541,546,547,548,550,556,561,570,573,577,586,594,597,602,612,614,622,629,637,644,655,658,675 +0401_00241 10,11,15,16,19,179,181,182,256,257,284,285,286,287,300,333,334,345,346,352,353,356,357,359,366,371,372,373,374,375,377,385,388,391,393,394,397,404,417,419,421,431,435,436,440,442,443,444,446,447,448,450,452,454,465,471,473,483,491,492,494,496,503,507,517,521,522,524,525,529,531,536,539,540,541,546,547,550,553,554,556,557,565,571,577,578,579,580,581,583,585,586,593,594,596,598,600,601,604,608,609,614,619,624,625,629,634,635,641,647,657,658,661,665,666,669,672,673,674,678,679,684,685,696,709,710 +0401_00242 10,11,12,15,16,17,19,20,21,144,146,147,151,154,179,181,182,256,257,258,259,284,285,286,287,300,309,333,340,341,342,345,346,347,352,353,356,358,359,360,366,367,374,376,377,378,379,380,385,387,388,389,390,391,392,394,397,398,404,406,407,417,419,432,438,439,442,443,448,450,451,454,465,473,483,485,486,488,492,496,500,505,507,520,522,524,531,539,541,546,548,550,556,561,567,568,570,572,573,583,586,593,594,597,602,612,613,614,615,618,622,629,637,638,639,640,655,657,658,660,663,664,675,681,682,683,684,691,692,703 +0401_00243 10,11,15,19,20,34,179,180,256,284,285,286,294,300,309,333,341,345,352,354,356,371,372,377,378,384,385,394,409,415,417,435,438,442,447,450,458,459,460,465,466,471,482,491,503,517,521,525,532,533,534,546,547,550,553,557,565,571,579,583,585,593,596,600,601,604,608,609,619,634,635,641,644,661,665,666,669,678,679,680,684,768,831 +0401_00244 10,11,12,15,16,17,19,20,144,146,147,179,181,182,256,257,258,259,284,285,286,287,300,309,333,334,336,341,345,346,347,352,353,356,358,359,360,366,367,374,376,377,378,379,380,382,385,387,388,389,390,391,392,393,394,397,398,400,401,404,407,417,419,421,432,438,439,440,442,443,444,448,450,451,452,454,465,473,483,485,486,488,489,492,494,495,496,500,505,507,520,522,524,528,531,536,537,539,541,546,548,550,554,556,561,570,572,573,581,586,593,594,597,602,603,612,614,618,622,625,629,637,638,640,648,655,657,658,674,675,683,709 +0401_00245 10,11,15,19,20,284,285,286,287,300,309,333,334,336,339,341,345,346,352,353,366,375,381,394,407,421,441,444,453,529,536,537,567,580,583,593,618,638,644,681,685,709,710 +0401_00246 10,11,12,15,16,17,19,20,21,144,146,147,151,154,179,181,182,256,257,258,259,284,285,286,287,300,309,333,340,341,342,345,346,347,352,353,356,358,359,360,366,367,374,376,377,378,379,380,382,385,387,388,389,390,391,392,393,394,397,398,400,401,404,406,407,417,419,421,432,438,439,440,442,443,444,448,450,451,452,454,465,473,483,485,486,488,489,492,494,495,496,500,505,507,520,522,524,528,529,531,536,537,539,541,546,548,550,554,556,561,567,568,570,572,573,581,583,586,593,594,597,602,603,612,613,614,615,618,622,625,629,637,638,639,640,647,648,655,657,658,660,663,664,674,675,681,682,683,684,691,692,703 +0401_00247 10,11,12,15,16,19,20,21,144,147,179,181,182,256,257,284,285,286,287,300,309,333,340,342,345,346,347,352,353,356,359,366,367,371,372,373,374,376,377,380,382,385,388,390,391,392,393,394,397,398,400,401,404,406,407,417,419,421,435,436,440,442,443,444,446,447,448,450,451,452,454,465,473,483,485,488,489,492,494,496,503,505,507,517,520,522,524,528,531,536,539,540,541,546,547,550,554,556,561,568,572,573,577,581,583,586,593,594,597,602,613,614,615,618,622,625,629,637,638,639,640,644,646,647,648,651,655,657,658,663,664,673,674,675,681,683,684,691,692,703 +0401_00248 10,11,19,20,21,284,285,287,309,333,340,342,345,347,353,367,381,407,421,441,444,453,463,536,538,568,572,580,582,618,638,640,643,664,682,687,688 +0401_00249 10,11,19,20,21,284,285,287,309,333,340,342,345,347,353,367,381,407,421,441,444,453,463,536,538,568,572,580,582,618,638,640,643,664,682,687,688 +0401_00250 10,11,12,15,16,17,19,20,21,144,146,147,151,154,179,181,182,256,257,258,259,284,285,286,287,300,309,333,340,341,342,345,346,347,352,353,356,358,359,360,366,367,374,376,377,378,379,380,382,385,387,388,389,390,391,392,393,394,397,398,400,401,404,406,407,417,419,421,432,438,439,440,442,443,444,448,450,451,452,454,465,473,483,485,486,488,489,492,494,495,496,500,505,507,520,522,524,528,531,536,537,539,541,546,548,550,554,556,561,567,568,570,572,573,581,583,586,593,594,597,602,603,612,613,614,615,618,622,625,629,637,638,639,640,648,655,657,658,660,663,664,674,675,681,682,683,684,691,692,703 +0401_00251 10,11,19,20,21,284,285,287,309,333,334,345,353,381,407,417,421,431,435,441,442,444,447,453,491,525,536,554,557,574,580,600,618,620,638,642,661,668,672,673,679,682,687,688 +0401_00252 10,11,15,19,20,284,285,286,287,300,309,333,334,336,339,341,345,346,352,353,366,375,381,394,407,421,441,444,453,529,536,537,567,580,583,593,618,638,644,681,685,709,710 +0401_00253 10,11,15,19,20,284,285,286,287,300,309,333,334,336,339,341,345,346,352,353,366,375,381,394,407,421,441,444,453,529,536,537,567,580,583,593,618,638,644,681,685,709,710 +0401_00254 10,11,15,19,20,284,285,286,287,300,309,333,339,341,345,346,352,353,366,375,381,394,407,421,441,444,453,529,536,537,567,580,583,593,618,638,644,680,681,684,685,690,693 +0401_00255 10,11,15,16,19,20,179,181,182,284,285,286,287,300,333,334,336,345,346,352,353,366,375,376,391,393,394,421,440,444,452,529,536,541,561,581,594,614,637,644,646,647,648,651,655 +0401_00256 10,11,15,16,19,20,179,181,182,256,257,284,285,286,287,300,333,334,345,346,352,353,356,357,359,366,371,373,374,375,376,377,380,382,385,388,390,391,393,394,397,400,401,404,417,419,421,431,436,440,442,443,444,446,447,448,450,451,452,454,465,473,483,485,488,489,492,494,496,505,507,520,522,524,528,529,531,536,539,541,546,550,554,556,561,573,577,581,586,594,597,600,602,614,622,625,629,637,646,647,648,651,655,658,673,674,675 +0401_00257 10,11,12,15,16,17,19,20,21,31,144,146,147,151,154,179,181,182,186,189,256,257,258,259,284,285,286,287,300,309,315,333,340,341,342,345,346,347,352,353,356,358,359,360,366,367,374,376,377,378,379,380,385,387,388,389,390,391,392,394,397,398,404,406,407,408,412,417,419,426,432,438,439,442,443,448,450,451,454,457,465,473,483,485,486,488,492,496,500,505,507,520,522,524,531,539,541,546,548,550,556,561,567,568,570,572,573,583,586,593,594,597,602,612,613,614,615,618,622,629,637,638,639,640,655,657,658,660,663,664,675,681,682,683,684,691,692,703 +0401_00258 10,11,19,20,21,284,285,287,309,333,334,338,342,345,353,375,381,407,421,441,444,453,536,580,582,583,618,638,640,643,681,685,691,694,695,709,711 +0401_00259 10,11,19,20,21,284,285,287,309,333,340,342,345,347,353,367,381,407,421,441,444,453,463,536,538,568,572,580,583,618,638,664,680,681,685,690,691,693,694,702,706 +0401_00260 10,11,19,20,21,179,180,256,284,285,287,309,333,334,342,345,353,356,357,371,372,381,382,383,385,407,417,421,431,435,441,442,444,447,453,471,491,494,499,521,525,536,542,543,545,549,553,554,557,565,568,571,574,575,576,579,580,583,585,591,596,598,600,604,607,609,618,619,620,624,632,635,638,640,641,642,652,654,656,661,664,665,668,669,672,673,678,679,680,681,682,685,687,689,690,691,693,694,699,700,702,705,706,709,710,711,715,736,741,762,778,799,804,825 +0401_00261 10,11,12,15,19,20,179,180,181,182,186,256,257,258,284,285,286,287,309,333,334,341,345,346,352,353,356,357,358,359,366,371,372,373,374,377,378,381,385,386,387,388,391,397,404,407,417,419,421,431,432,435,436,438,441,442,443,444,446,447,448,450,453,454,465,471,473,483,491,492,494,496,503,507,517,521,522,524,525,531,536,539,540,541,546,547,549,550,553,554,556,557,565,571,574,575,577,578,579,580,583,585,586,593,596,598,600,601,604,608,609,614,618,619,620,624,629,634,635,638,641,642,656,657,658,661,665,666,668,669,672,673,678,679,680,681,683,684,685,686,689,690,693,697,698,699,705,709,710,711,713,759,822 +0401_00262 10,11,12,15,19,20,179,180,256,284,285,286,287,300,309,333,334,342,345,346,352,353,356,357,366,367,371,372,375,382,383,385,394,406,407,417,431,435,442,447,471,477,491,499,517,521,525,529,542,543,545,549,553,557,565,566,568,571,574,575,579,583,585,590,591,593,595,596,600,604,605,607,608,609,618,619,620,627,631,632,635,638,641,642,644,652,656,661,663,664,665,667,668,669,678,679,680,681,684,689,690,692,697,699,700,709,710,711,715,736,762,778,799,825 +0401_00263 10,11,12,15,16,19,20,144,146,147,179,180,256,257,258,284,285,286,287,300,309,333,334,339,341,342,345,346,352,353,356,357,358,359,366,371,372,373,374,377,378,381,382,383,385,386,387,388,391,393,394,397,400,401,404,407,417,419,421,431,432,435,436,438,441,442,443,444,446,447,448,450,453,454,465,471,473,483,491,492,496,499,503,507,517,521,522,524,525,528,529,531,536,537,539,540,541,542,543,546,547,549,550,553,556,557,565,567,571,574,575,577,578,579,580,583,585,586,591,593,596,600,601,604,607,608,609,614,618,619,620,629,634,635,638,641,642,644,652,656,657,658,661,665,666,668,669,678,679,680,681,683,684,685,689,690,692,693,696,697,698,699,700,703,705,709,710,711,713,722,736,759,785,799,822 +0401_00264 10,11,12,15,16,17,19,20,21,31,144,146,147,151,154,179,181,182,186,189,256,257,258,259,284,285,286,287,300,309,315,333,340,341,342,345,346,347,352,353,356,358,359,360,366,367,374,376,377,378,379,380,382,385,387,388,389,390,391,392,393,394,397,398,400,401,404,406,407,408,412,417,419,421,426,432,438,439,440,442,443,444,448,450,451,452,454,457,465,473,483,485,486,488,489,492,494,495,496,500,505,507,520,522,524,528,531,536,537,539,541,546,548,550,554,556,561,567,568,570,572,573,581,583,586,593,594,597,602,603,612,613,614,615,618,622,625,629,637,638,639,640,648,655,657,658,660,663,664,674,675,681,682,683,684,691,692,703 +0401_00265 10,11,15,19,20,284,285,286,287,300,309,333,345,346,352,353,366,375,381,391,393,394,407,421,440,441,444,452,453,529,536,541,580,593,614,618,638,644,646,647,657,683,686 +0401_00266 10,11,12,15,19,20,21,179,181,182,256,257,284,285,286,287,309,333,334,341,342,345,346,347,352,353,356,357,358,359,366,367,371,373,374,375,377,381,382,383,385,388,391,397,404,407,417,419,421,431,432,436,438,441,442,443,444,446,447,448,450,453,454,462,465,471,473,483,491,492,494,496,498,499,507,521,522,524,525,531,536,539,540,541,542,544,546,549,550,553,554,556,557,565,567,571,572,574,575,576,578,579,580,582,583,585,586,588,591,593,596,598,600,601,604,607,608,609,614,618,619,620,624,626,629,634,635,638,639,640,641,642,643,652,656,657,658,660,661,665,666,668,669,672,678,679,680,681,682,683,684,685,686,687,690,692,703,704,709,710,711,713 +0401_00267 10,11,15,19,179,181,182,256,257,284,285,286,287,300,333,345,346,352,353,356,359,366,371,372,373,374,377,382,385,388,391,393,394,397,400,401,404,417,419,421,435,436,440,442,443,444,446,447,448,450,452,454,465,471,473,483,491,492,494,496,503,507,517,521,522,524,525,528,529,531,536,539,540,541,546,547,550,553,554,556,557,565,571,577,578,579,580,583,585,586,593,596,598,600,601,604,608,609,614,619,624,629,634,635,641,644,646,647,657,658,661,665,666,669,672,673,678,679,684,685,696 +0401_00268 10,11,15,179,180,256,284,285,286,300,333,334,345,346,352,356,357,366,371,372,385,394,417,431,435,442,447,465,471,491,517,521,525,529,550,553,557,565,571,579,583,585,593,596,600,604,608,609,619,634,635,641,661,665,669,678,679,680,684,689,709,710,711 +0401_00269 10,11,15,19,20,179,181,182,256,257,284,285,286,287,300,309,333,334,345,346,352,353,356,357,359,366,371,372,373,374,377,381,382,385,388,391,393,394,397,400,401,404,407,417,419,421,431,435,436,440,441,442,443,444,446,447,448,450,452,453,454,465,471,473,483,491,492,494,496,503,507,517,521,522,524,525,528,529,531,536,539,540,541,546,547,549,550,553,554,556,557,565,571,574,575,577,578,579,580,581,583,585,586,593,596,598,600,601,604,608,609,614,618,619,620,624,625,629,634,635,638,639,641,642,644,646,647,656,657,658,661,665,666,668,669,672,673,674,678,679,681,684,685,692,694,695,696,703,709,710 +0401_00270 10,11,12,19,179,180,256,284,285,287,333,334,345,347,353,356,357,367,371,372,385,417,421,431,435,437,442,444,447,449,471,491,517,521,525,553,554,557,565,571,579,583,585,596,600,604,609,619,635,641,661,665,669,672,673,678,679,680,689,709,710,711 +0401_00271 10,11,19,20,179,182,284,285,287,309,333,334,338,342,345,347,353,367,375,381,406,407,421,441,444,453,536,580,582,583,615,618,638,640,643,681,685,694,709,711 +0401_00272 10,11,19,20,179,182,284,285,287,309,333,334,338,342,345,347,353,367,375,381,406,407,421,441,444,453,536,580,582,583,615,618,638,640,643,681,685,694,709,711 +0401_00273 10,11,15,16,17,19,20,144,146,147,179,181,182,256,257,258,259,284,285,286,287,300,333,341,352,353,356,358,359,360,366,374,375,376,377,378,379,380,382,385,387,388,389,390,391,392,393,394,397,398,400,401,404,417,419,421,432,438,439,440,442,443,444,448,450,451,452,454,465,473,483,485,486,488,489,492,494,495,496,500,505,507,520,522,524,528,531,536,537,539,541,546,548,550,554,556,561,570,573,581,586,594,597,602,603,612,614,622,625,629,637,646,648,651,655,658,674,675 +0401_00274 10,11,19,20,179,180,256,284,285,287,309,333,342,345,353,356,371,372,382,383,385,407,417,435,442,447,471,491,499,517,521,525,542,543,545,549,553,557,565,568,571,574,575,576,579,583,585,591,596,600,604,607,609,618,619,620,632,635,638,640,641,642,652,654,656,661,664,665,668,669,678,679,680,681,690,691,702,741,762,804,825 +0401_00275 10,11,19,20,21,284,285,287,309,333,334,336,345,353,375,381,407,421,441,444,453,536,582,589,618,640,643 +0401_00276 10,11,12,15,19,179,180,256,284,285,286,287,300,309,333,334,340,342,345,346,347,352,353,356,357,366,367,371,372,385,394,407,417,431,435,442,447,471,491,517,521,525,529,549,553,557,565,567,571,572,574,575,579,583,585,593,596,600,604,608,609,618,619,620,635,638,641,642,644,656,661,665,668,669,678,679,680,681,684,689,690,697,699,709,710,711 +0401_00277 10,11,12,15,16,17,19,20,21,144,146,147,151,154,179,181,182,256,257,258,259,284,285,286,287,300,309,333,340,341,342,345,346,347,352,353,356,358,359,360,366,367,374,376,377,378,379,380,382,385,387,388,389,390,391,392,393,394,397,398,400,401,404,406,407,417,419,421,432,438,439,440,442,443,444,448,450,451,452,454,465,473,483,485,486,488,489,492,494,495,496,500,505,507,520,522,524,528,531,536,537,539,541,546,548,550,554,556,561,567,568,570,572,573,581,583,586,593,594,597,602,603,612,613,614,615,618,622,625,629,637,638,639,640,646,648,651,655,657,658,660,663,664,674,675,681,682,683,684,691,692,703 +0401_00278 10,11,19,20,179,180,256,284,285,287,309,333,334,342,345,353,356,357,371,372,381,382,383,385,407,417,421,431,435,441,442,444,447,453,471,491,494,499,517,521,525,536,542,543,549,553,554,557,565,571,574,575,576,579,580,582,583,585,591,596,598,600,604,607,609,618,619,620,624,626,635,638,640,641,642,643,652,656,661,665,668,669,672,673,678,679,680,681,685,689,690,693,699,705,709,710,711,757,820 +0401_00279 10,11,12,15,16,19,179,180,256,284,285,286,287,300,333,334,341,345,346,352,353,356,357,366,371,372,375,377,378,385,391,392,393,394,417,421,431,435,438,440,442,444,447,450,452,465,471,491,494,503,517,521,525,529,536,541,546,547,550,553,554,557,565,570,571,579,580,583,585,593,596,598,600,601,604,608,609,612,614,619,624,629,634,635,641,644,646,647,657,661,665,666,669,672,673,678,679,680,684,685,689,693,696,705,708,709,710,711,717,780 +0401_00280 10,11,15,16,17,19,20,144,146,147,179,181,182,256,257,258,259,284,285,286,287,300,333,341,352,353,356,358,359,360,366,374,375,376,377,378,379,380,382,385,387,388,389,390,391,392,393,394,397,398,400,401,404,417,419,421,432,438,439,440,442,443,444,448,450,451,452,454,465,473,483,485,486,488,489,492,494,495,496,500,505,507,520,522,524,528,529,531,536,537,539,541,546,548,550,554,556,561,570,573,581,586,594,597,602,603,612,614,622,625,629,637,646,647,648,651,655,658,674,675 +0401_00281 10,11,12,15,16,19,20,21,34,144,146,147,179,180,256,284,285,286,287,294,300,306,333,334,339,341,342,345,346,352,353,354,356,357,366,367,371,372,375,382,383,384,385,391,392,393,394,406,415,417,421,431,435,440,442,444,447,452,458,460,465,466,471,477,484,491,494,499,517,521,525,529,532,533,536,541,542,543,549,550,553,554,557,565,566,570,571,574,575,579,580,582,583,585,590,593,595,596,598,600,604,605,607,608,609,612,614,619,620,624,626,627,629,634,635,638,639,641,642,643,644,646,647,652,656,657,661,665,667,669,672,673,678,679,680,681,684,685,689,690,693,699,705,709,710,711,721,737,757,784,800,820 +0401_00282 10,11,15,19,20,21,34,179,184,185,284,285,286,287,300,306,333,342,345,352,353,375,394,417,421,435,440,442,444,447,452,459,460,465,499,525,554,600,644,672 +0401_00283 10,11,12,15,16,17,19,20,144,146,147,151,154,179,181,182,256,257,258,259,284,285,286,287,300,309,333,340,341,342,345,346,347,352,353,356,358,359,360,366,367,374,375,376,377,378,379,380,385,387,388,389,390,391,392,394,397,398,404,406,407,417,419,432,438,439,442,443,448,450,451,454,465,473,483,485,486,488,492,496,500,505,507,520,522,524,531,539,541,546,548,550,556,561,567,568,570,572,573,583,586,593,594,597,602,612,613,614,615,618,622,629,637,638,639,640,655,657,658,660,663,664,675,681,683,684 +0401_00284 10,11,12,15,16,19,20,179,180,256,284,285,286,287,300,309,333,334,339,341,342,345,346,352,353,356,357,366,371,372,377,378,381,385,394,407,417,421,431,433,435,438,441,442,444,447,450,453,465,471,491,494,503,517,521,525,529,536,537,546,547,550,553,554,557,565,567,571,579,580,581,583,585,593,596,598,600,601,604,608,609,618,619,624,625,634,635,638,641,644,661,665,666,669,672,673,674,678,679,680,681,684,685,687,688,689,690,693,697,699,700,705,709,710,711,759,822 +0401_00285 10,11,12,15,16,17,19,20,34,144,147,256,257,284,285,286,287,294,300,302,333,342,345,346,350,352,353,354,356,366,369,371,372,375,376,382,385,391,392,393,394,396,402,406,410,413,417,421,424,433,435,442,444,446,447,450,455,456,465,471,477,491,494,499,503,508,517,521,525,529,536,537,541,542,543,549,550,553,554,557,561,565,566,567,571,574,575,579,580,583,585,587,590,593,595,596,598,600,603,604,605,607,608,609,614,615,616,620,621,624,627,629,633,634,635,637,638,641,642,644,652,655,656,659,660,661,665,667,669,672,673,678,679,680,681,684,685,692,696,703 +0401_00286 10,11,12,19,20,21,179,180,256,284,285,287,309,333,334,342,345,353,356,357,371,372,381,382,383,385,407,417,421,431,435,441,442,444,447,453,471,491,499,517,521,525,536,542,543,549,553,557,565,571,574,575,579,580,583,585,591,596,598,600,604,607,609,618,619,620,635,638,641,642,652,656,661,665,668,669,678,679,680,681,682,685,687,689,690,691,693,694,697,699,700,702,705,706,709,710,711,720,736,757,783,799,820 +0401_00287 10,11,12,15,19,20,179,180,256,284,285,286,287,300,309,333,334,337,340,341,342,345,346,347,352,353,356,357,366,367,371,372,375,382,383,385,391,393,394,407,417,431,435,442,447,471,491,499,517,521,525,529,541,542,543,549,553,557,565,567,571,572,574,575,576,579,583,585,591,593,596,600,604,607,608,609,614,618,619,620,635,638,640,641,642,644,652,656,657,660,661,665,668,669,678,679,680,681,684,689,690,691,697,698,699,702,709,710,711,715,735,757,778,798,820 +0401_00288 10,11,12,15,16,19,20,179,180,256,284,285,286,287,300,309,333,334,339,340,341,342,345,346,347,352,353,356,357,366,367,371,372,375,382,383,385,391,393,394,406,407,417,421,431,435,440,442,444,447,452,471,477,491,499,517,521,525,529,536,541,542,543,549,553,557,565,566,567,568,571,572,574,575,579,580,583,585,590,593,595,596,598,600,604,605,607,608,609,614,615,619,620,621,627,633,635,638,639,641,642,644,652,656,657,660,661,663,664,665,667,669,678,679,680,681,684,685,689,690,693,697,705,709,710,711,715,778 +0401_00289 10,11,12,15,16,19,20,21,144,147,179,181,182,256,257,284,285,286,287,300,309,333,334,340,342,345,346,347,352,353,356,357,359,366,367,371,373,374,375,376,377,380,382,385,388,390,391,392,393,394,397,398,400,401,404,406,407,417,419,421,431,436,440,442,443,444,446,447,448,450,451,452,454,465,473,483,485,488,489,492,494,496,505,507,520,522,524,528,531,536,539,541,546,550,554,556,561,568,572,573,577,581,583,586,593,594,597,600,602,613,614,615,618,622,625,629,637,638,639,640,646,647,648,651,655,657,658,663,664,673,674,675,681,683,684,691,692,703 +0401_00290 10,11,12,15,19,20,179,180,256,284,285,286,287,300,309,333,334,345,346,352,353,356,357,366,371,372,381,385,391,393,394,407,417,421,431,435,440,441,442,444,447,452,453,471,491,517,521,525,529,536,537,541,553,557,565,567,571,579,580,583,585,593,596,600,603,604,609,614,619,635,641,644,646,647,657,660,661,665,669,678,679,680,684,685,689,693,697,705,709,710,711 +0401_00291 10,11,12,15,16,17,19,20,21,144,146,147,151,154,179,181,182,256,257,258,259,284,285,286,287,300,309,333,340,341,342,345,346,347,352,353,356,358,359,360,366,367,374,375,376,377,378,379,380,385,387,388,389,390,391,392,394,397,398,404,406,407,417,419,432,438,439,442,443,448,450,451,454,465,473,483,485,486,488,489,492,496,500,505,507,520,522,524,531,539,541,546,548,550,556,561,567,568,570,572,573,583,586,593,594,597,602,612,613,614,615,618,622,629,637,638,639,640,655,657,658,660,663,664,675,681,682,683,684,691,692,703 +0401_00292 10,19,20,21,31,284,285,287,309,315,333,340,342,345,347,353,367,381,407,408,412,421,426,441,444,453,457,463,536,538,568,572,582,618,640,643,664 +0401_00293 10,11,15,19,20,284,285,286,287,300,309,333,345,346,352,353,366,375,381,391,393,394,407,421,440,441,444,452,453,529,536,537,541,567,580,593,603,614,644,646,647,657,660 +0401_00294 10,11,12,15,16,19,144,146,147,179,180,256,257,258,284,285,286,287,300,333,334,339,341,345,346,352,353,356,357,358,359,366,371,372,373,374,377,378,385,386,387,388,391,393,394,397,400,401,404,417,419,421,431,432,435,436,438,440,442,443,444,446,447,448,450,452,454,465,471,473,483,491,492,496,503,507,517,521,522,524,525,528,529,531,536,537,539,540,541,546,547,550,553,556,557,565,570,571,577,578,579,580,583,585,586,593,596,600,601,604,608,609,614,619,629,634,635,641,644,657,658,661,665,666,669,678,679,680,684,685,689,693,696,697,698,705,709,710,711,713,759,822 +0401_00295 10,11,19,20,21,144,147,256,257,284,285,287,309,333,342,345,347,353,356,367,371,372,381,382,385,406,407,410,417,421,433,435,441,442,444,447,453,463,471,477,491,494,499,517,521,525,536,538,542,543,549,553,554,557,565,566,568,571,572,574,575,579,580,583,585,590,595,596,598,600,604,605,606,607,609,615,618,620,621,624,627,633,635,638,641,642,652,656,661,663,664,665,667,668,669,672,673,678,679,680,681,685,690,691,693,694,695,702,706,707 +0401_00296 10,11,15,19,20,179,180,256,284,285,286,287,300,309,333,334,341,345,352,353,356,357,371,372,377,378,381,385,394,407,417,421,431,435,438,441,442,444,447,450,453,465,471,491,494,503,517,521,525,536,546,547,549,550,553,554,557,565,571,574,575,579,580,583,585,593,596,598,600,601,604,608,609,618,619,620,624,634,635,638,641,642,644,656,661,665,666,668,669,672,673,678,679,680,681,684,685,689,690,692,693,696,699,704,705,708,709,710,711,717,780 +0401_00297 10,11,12,15,16,19,20,21,179,180,256,284,285,286,287,300,302,309,333,334,339,341,342,345,346,352,353,356,357,366,371,372,377,378,381,382,383,385,394,396,402,407,417,421,424,431,435,438,441,442,444,447,450,453,455,456,465,471,491,499,503,515,517,521,525,529,536,537,542,543,544,546,547,549,550,553,557,559,565,567,571,574,575,579,580,583,585,588,591,593,596,600,601,604,607,608,609,618,619,620,634,635,638,641,642,644,650,652,656,661,665,666,668,669,678,679,680,681,684,685,689,690,693,697,699,705,709,710,711,715,738,764,778,801,827 +0401_00298 10,11,15,16,17,19,20,144,146,147,179,181,182,256,257,258,259,284,285,286,287,300,333,341,352,353,356,358,359,360,366,375,376,377,378,379,380,382,385,387,388,389,390,391,392,393,394,397,398,400,401,404,417,419,421,432,438,439,440,442,443,444,450,451,452,454,465,473,483,485,486,488,489,494,495,496,500,505,507,520,522,524,528,531,536,537,539,541,546,548,550,554,556,561,570,573,581,586,594,597,602,603,612,614,622,625,629,637,646,647,648,651,655,658,674,675 +0401_00299 10,11,12,15,16,19,20,21,179,180,256,284,285,286,287,300,302,309,333,334,339,341,345,346,352,353,356,357,366,371,372,377,378,381,385,394,396,402,407,417,421,424,431,435,438,441,442,444,447,450,453,455,456,465,471,491,503,515,517,521,525,529,536,537,546,547,550,553,557,559,565,567,571,579,580,583,585,593,596,600,601,604,608,609,618,619,634,635,638,641,644,661,665,666,669,678,679,680,681,684,685,689,690,693,697,699,705,709,710,711,717,780 +0401_00300 10,11,19,20,21,284,285,287,309,333,334,336,345,353,375,381,407,421,441,444,453,536,580,618,638,682,687,688,709 +0401_00301 10,11,15,16,17,19,20,144,146,147,179,181,182,256,257,258,259,284,285,286,287,300,333,341,352,353,356,358,359,360,366,374,375,376,377,378,379,380,382,385,387,388,389,390,391,392,393,394,397,398,400,401,404,417,419,421,432,438,439,440,442,443,444,448,450,451,452,454,465,473,483,485,486,488,489,492,494,495,496,500,505,507,520,522,524,528,531,536,537,539,541,546,548,550,554,556,561,570,573,581,586,594,597,602,603,612,614,622,625,629,637,646,647,648,651,655,658,674,675 +0401_00302 10,11,12,15,179,180,256,284,285,286,300,333,334,345,346,352,356,357,366,371,372,375,385,391,393,394,417,431,435,442,447,471,491,517,521,525,529,541,553,557,565,571,579,583,585,593,596,600,604,608,609,614,619,635,641,644,661,665,669,678,679,680,684,689,697,709,710,711 +0401_00303 10,11,12,15,179,180,256,284,285,286,333,334,345,346,352,356,357,366,371,372,375,385,391,392,417,431,435,442,447,471,491,517,521,525,541,553,557,565,571,579,583,585,593,596,600,604,608,609,614,619,635,641,661,665,669,678,679,680,684,689,697,709,710,711 +0401_00304 10,11,12,15,19,20,179,180,256,284,285,286,287,300,309,333,341,342,345,352,353,356,371,372,375,377,378,382,383,385,391,393,394,407,417,421,435,438,440,442,444,447,450,452,465,471,491,496,499,503,517,521,525,542,543,546,547,549,550,553,557,565,571,574,575,579,583,585,586,591,593,596,600,601,604,607,608,609,614,618,619,620,629,634,635,638,641,642,644,646,652,656,657,658,661,665,666,668,669,678,679,680,681,683,684,690,722,785 +0401_00305 10,11,12,15,19,20,21,284,285,286,287,300,309,333,334,335,340,342,345,346,347,352,353,366,367,375,381,391,393,394,407,421,440,441,444,452,453,463,529,536,538,541,567,572,580,581,593,614,618,638,639,640,644,646,647,657,660,683,687,709,712 +0401_00306 10,11,12,15,19,20,21,284,285,286,287,300,309,333,334,335,340,342,345,346,347,352,353,366,367,375,381,391,393,394,407,421,440,441,444,452,453,463,529,536,538,541,567,572,580,581,593,614,618,638,639,640,644,646,647,657,660,683,687,709,712 +0401_00307 10,11,12,15,19,20,284,285,286,287,300,309,333,345,346,352,353,366,381,394,407,421,441,444,453,529,536,580,583,593,618,638,644,680,681,684,685,689,690,693,697,699,705 +0401_00308 10,11,15,19,20,179,180,256,284,285,286,287,300,309,333,334,341,342,345,352,353,356,357,371,372,377,378,381,382,383,385,394,407,417,421,431,435,438,441,442,444,447,450,453,465,471,491,494,499,517,521,525,536,542,543,544,546,549,550,553,554,557,565,567,571,574,575,579,580,581,583,585,588,591,593,596,598,600,601,604,607,608,609,618,619,620,624,625,634,635,638,639,641,642,652,656,661,665,666,668,669,672,673,674,678,679,680,681,682,684,685,687,689,690,693,699,700,705,709,710,711,736,759,764,799,822,827 +0401_00309 10,11,19,20,21,179,180,256,284,285,287,309,333,334,342,345,353,356,357,371,372,381,382,383,385,407,417,421,431,435,441,442,444,447,453,471,491,494,499,517,521,525,536,542,543,545,549,553,554,557,565,568,571,574,575,576,579,580,582,583,585,591,596,598,604,607,609,618,619,620,624,626,632,635,638,640,641,642,643,652,654,656,661,664,665,668,669,672,673,678,679,680,681,682,685,687,689,690,691,693,694,699,700,702,705,706,709,710,711,715,736,741,757,762,778,799,804,820,825 +0401_00310 10,11,19,20,21,284,285,287,309,333,345,353,381,407,417,421,435,441,442,444,447,453,491,517,525,536,557,600,618,642,661,679 +0401_00311 10,11,15,19,20,179,180,256,284,285,286,287,300,309,333,334,341,342,345,352,353,356,357,371,372,377,378,381,382,383,385,394,407,417,421,431,435,438,441,442,444,447,450,453,465,471,491,494,499,503,517,521,525,536,542,543,546,547,549,550,553,554,557,565,571,574,575,576,579,580,582,583,585,591,593,596,598,600,601,604,607,608,609,618,619,620,624,626,634,635,638,639,640,641,642,643,644,652,653,656,661,665,666,668,669,672,673,678,679,680,681,684,685,689,690,692,693,696,699,704,705,708,709,710,711,717,743,757,780,806,820 +0401_00312 1,10,11,12,15,16,19,20,144,146,147,179,180,256,257,258,284,285,286,287,300,309,333,334,339,341,345,346,352,353,356,357,358,359,366,371,372,373,374,377,378,381,385,386,387,388,391,393,394,397,400,401,404,407,417,419,421,431,432,435,436,438,441,442,443,444,446,447,448,450,453,454,465,471,473,483,491,492,496,503,507,517,521,522,524,525,528,529,531,536,537,539,540,541,546,547,550,553,556,557,565,567,571,577,578,579,580,583,585,586,593,596,600,601,604,608,609,614,618,619,629,634,635,638,641,644,657,658,661,665,666,669,678,679,680,681,684,685,689,690,692,693,696,697,698,699,700,703,705,709,710,711,713,759,822 +0401_00313 10,11,19,20,21,284,285,287,309,333,340,342,345,347,353,367,381,407,421,441,444,453,463,536,538,568,572,580,618,638,640,664,682,687 +0401_00314 10,11,15,16,17,19,20,144,146,147,179,181,182,256,257,258,259,284,285,286,287,300,333,341,352,353,356,358,359,360,366,375,376,377,378,379,380,382,385,387,388,389,390,391,392,393,394,397,398,400,401,404,417,419,421,432,438,439,440,442,443,444,450,451,452,454,465,473,483,485,486,488,489,494,495,496,500,505,507,520,522,524,528,531,536,537,539,541,546,548,550,554,556,561,570,573,581,586,594,597,602,603,612,614,622,625,629,637,646,647,648,651,655,658,674,675 +0401_00315 10,11,19,20,284,285,287,309,333,334,338,342,345,353,375,381,407,421,441,444,453,463,536,538,568,580,618,638,664,709 +0401_00316 10,11,12,15,16,19,20,144,146,147,179,180,256,257,258,284,285,286,287,300,309,333,334,339,341,345,346,352,353,356,357,358,359,366,371,372,373,374,377,378,381,385,386,387,388,391,393,394,397,400,401,404,407,417,419,421,431,432,435,436,438,441,442,443,444,446,447,448,450,453,454,465,471,473,483,491,492,496,503,507,517,521,522,524,525,528,529,531,536,537,539,540,541,546,547,550,553,556,557,565,567,571,577,578,579,580,583,585,586,593,596,600,601,604,608,609,614,618,619,629,634,635,638,641,644,657,658,661,665,666,669,678,679,680,681,684,685,689,690,692,693,696,697,698,699,700,703,705,709,710,711,713,759,822 +0401_00317 10,11,12,15,16,144,146,147,179,180,256,257,258,284,285,286,300,333,334,341,345,346,352,356,357,358,359,366,371,372,373,374,375,377,378,385,386,387,388,391,393,394,397,400,401,404,417,419,431,432,435,436,438,442,443,446,447,448,450,454,465,471,473,483,491,492,496,503,507,517,521,522,524,525,528,529,531,539,540,541,546,547,550,553,556,557,565,571,577,578,579,583,585,586,593,596,600,601,604,608,609,614,619,629,634,635,641,644,657,658,661,665,666,669,678,679,680,684,689,697,698,709,710,711,713,759,822 +0401_00318 10,11,12,15,16,144,146,147,179,180,256,257,258,284,285,286,300,333,334,341,345,346,352,356,357,358,359,366,371,372,373,374,377,378,385,386,387,388,391,393,394,397,400,401,404,417,419,431,432,435,436,438,442,443,446,447,448,450,454,465,471,473,483,491,492,496,503,507,517,521,522,524,525,528,529,531,539,540,541,546,547,550,553,556,557,565,571,577,578,579,583,585,586,593,596,600,601,604,608,609,614,619,629,634,635,641,644,657,658,661,665,666,669,678,679,680,684,689,697,698,709,710,711,713,759,822 +0401_00319 10,11,19,20,179,182,256,257,284,285,287,309,333,342,345,347,353,356,367,371,372,375,382,383,385,406,407,410,417,421,433,435,437,442,444,447,449,463,471,477,491,494,499,517,521,525,536,538,542,543,545,549,553,554,557,565,566,568,571,574,575,579,580,582,583,585,589,590,591,595,596,598,604,605,607,609,615,618,619,620,621,624,626,627,631,632,633,635,638,641,642,643,652,656,661,663,664,665,667,668,669,672,673,678,679,680,681,682,685,687,690,693 +0401_00320 10,11,15,16,17,19,20,144,146,147,179,181,182,256,257,258,259,284,285,286,287,300,333,341,352,353,356,358,359,360,366,374,375,376,377,378,379,380,382,385,387,388,389,390,391,392,393,394,397,398,400,401,404,417,419,421,432,438,439,440,442,443,444,448,450,451,452,454,465,473,483,485,486,488,489,492,494,495,496,500,505,507,520,522,524,528,531,536,537,539,541,546,548,550,554,556,561,570,573,581,586,594,597,602,603,612,614,622,625,629,637,646,647,648,651,655,658,674,675 +0401_00321 10,11,15,19,20,34,284,285,286,287,294,300,309,333,339,341,345,346,350,352,353,354,366,367,369,375,381,391,393,394,407,413,421,441,444,449,452,453,508,529,536,537,541,567,580,587,603,614,618,638,644,646,647,660 +0401_00322 10,11,19,20,21,284,285,287,309,333,345,353,381,407,421,441,444,453,536,580,583,618,638,680,681,685,690,693 +0401_00323 10,11,12,19,20,21,22,179,180,182,186,189,193,256,257,258,284,285,287,309,333,334,340,342,345,347,348,353,356,357,367,368,371,372,381,382,383,385,386,406,407,410,417,421,431,433,435,441,442,444,447,453,471,477,491,494,499,517,521,525,536,542,543,545,549,553,554,557,564,565,566,568,571,572,574,575,576,579,580,582,583,585,590,591,595,596,598,600,604,605,607,609,611,615,618,619,620,621,623,624,626,627,631,632,633,635,638,640,641,642,643,652,654,656,661,662,663,664,665,667,668,669,672,673,678,679,680,681,682,685,687,689,690,691,693,694,695,697,699,700,701,702,705,706,707,709,710,711,715,720,736,741,757,762,778,783,799,804,820,825 +0401_00324 10,11,12,15,16,17,19,20,34,144,146,147,151,154,179,181,182,256,257,258,259,284,285,286,287,294,300,309,333,340,341,342,345,346,347,350,352,353,354,356,358,359,360,366,367,369,374,375,376,377,378,379,380,385,387,388,389,390,391,392,394,397,398,404,406,407,413,417,419,432,438,439,442,443,448,450,451,454,465,473,483,485,486,488,492,496,500,505,507,508,520,522,524,531,539,541,546,548,550,556,561,567,568,570,572,573,583,586,587,593,594,597,602,612,613,614,615,618,622,629,637,638,639,640,655,657,658,660,663,664,675,681,683,684 +0401_00325 10,11,19,20,179,180,256,284,285,287,309,333,342,345,353,356,371,372,382,383,385,407,417,435,442,447,471,491,499,517,521,525,542,543,549,553,557,565,571,574,575,579,583,585,591,596,600,604,607,609,618,619,620,635,638,641,642,652,656,661,665,668,669,678,679,680,681,682,690,720,783 +0401_00326 10,11,12,15,19,20,21,179,180,256,284,285,286,287,300,309,333,334,345,346,347,352,353,356,357,366,367,371,372,381,385,391,393,394,407,417,421,431,435,440,441,442,444,447,452,453,463,465,471,491,494,517,521,525,529,536,537,538,541,550,553,554,557,560,565,567,568,571,572,579,580,583,585,593,596,598,600,603,604,608,609,614,619,624,629,634,635,641,646,647,657,660,661,664,665,669,672,673,678,679,680,684,685,689,693,705,709,710,711 +0401_00327 10,11,12,19,20,21,179,180,182,186,256,284,285,287,309,333,334,340,342,345,347,348,353,356,357,367,368,371,372,381,382,383,385,406,407,417,431,435,442,447,471,477,491,499,517,521,525,542,543,549,553,557,564,565,566,568,571,572,574,575,576,579,583,585,590,595,596,600,604,605,607,609,611,615,618,619,620,621,627,633,635,638,640,641,642,652,656,661,662,663,664,665,667,668,669,678,679,680,681,682,689,690,691,699,701,702,709,710,711,757,820 +0401_00328 10,11,12,15,16,19,20,21,179,180,256,284,285,286,287,300,309,333,334,339,341,345,346,352,353,356,357,366,371,372,381,385,391,393,394,407,417,421,431,435,440,441,442,444,447,452,453,471,491,517,521,525,529,536,537,541,553,557,565,567,570,571,579,580,581,583,585,593,596,600,603,604,608,609,612,614,618,619,635,638,639,641,644,646,647,657,660,661,665,669,678,679,680,681,683,684,685,686,687,688,689,690,693,697,699,705,709,710,711 +0401_00329 10,11,12,19,20,21,179,180,256,284,285,287,309,333,334,340,342,345,347,353,356,357,367,371,372,381,382,383,385,407,417,421,431,435,441,442,444,447,453,463,471,491,499,517,521,525,536,538,542,543,549,553,557,565,568,571,572,574,575,579,580,583,585,591,596,600,604,607,609,618,619,620,635,638,641,642,652,656,661,664,665,668,669,678,679,680,681,685,689,690,693,697,699,705,709,710,711,715,778 +0401_00330 10,11,15,16,17,19,20,144,146,147,179,181,182,256,257,258,259,284,285,286,287,300,333,341,352,353,356,358,359,360,366,374,375,376,377,378,379,380,382,385,387,388,389,390,391,392,393,394,397,398,400,401,404,417,419,421,432,438,439,440,442,443,444,448,450,451,452,454,465,473,483,485,486,488,489,492,494,495,496,500,505,507,520,522,524,528,529,531,536,537,539,541,546,548,550,554,556,561,570,573,581,586,594,597,602,603,612,614,622,625,629,637,646,647,648,651,655,658,674,675 +0401_00331 10,11,15,19,20,284,285,286,287,300,309,333,334,345,346,352,353,366,375,381,391,393,394,407,417,421,431,435,440,441,442,444,447,452,453,465,525,529,536,537,541,554,567,600,603,614,646,647,657,660,672,673 +0401_00332 10,11,15,19,20,34,144,149,150,179,180,256,284,285,286,287,294,300,306,333,334,345,352,353,354,356,357,371,372,384,385,394,415,417,421,431,435,440,442,444,447,452,458,460,465,466,471,484,491,494,517,521,525,532,533,536,550,553,554,557,565,571,579,580,583,585,593,596,598,600,604,608,609,619,624,634,635,641,661,665,669,672,673,678,679,680,684,685,689,693,705,709,710,711,758,821 +0401_00333 10,11,12,19,20,21,179,180,185,186,187,193,256,258,284,285,287,309,333,334,340,342,345,347,353,356,357,367,371,372,382,383,385,406,407,417,431,435,442,447,471,477,491,499,517,521,525,542,543,545,549,553,557,565,566,568,571,572,574,575,576,579,583,585,590,591,595,596,600,604,605,607,609,615,618,619,620,621,627,632,633,635,638,640,641,642,652,654,656,661,663,664,665,667,668,669,678,679,680,681,682,689,690,691,697,698,699,700,701,702,709,710,711,715,736,741,757,762,778,799,804,820,825 +0401_00334 10,11,12,19,20,179,180,256,284,285,287,309,333,334,345,353,356,357,371,372,381,385,407,417,421,431,435,441,442,444,447,453,471,491,517,521,525,536,553,557,565,571,579,580,583,585,596,598,600,604,609,618,619,635,638,641,642,656,661,665,669,678,679,680,681,685,689,690,693,697,699,705,709,710,711 +0401_00335 10,11,19,20,179,180,256,284,285,287,309,333,334,342,345,347,353,356,357,367,371,372,382,383,385,407,417,421,431,435,437,442,444,447,449,471,491,494,499,517,521,525,536,542,543,545,549,553,554,557,565,568,571,574,575,579,580,583,585,591,596,598,600,604,607,609,618,619,620,624,632,635,638,641,642,652,656,661,664,665,668,669,672,673,678,679,680,681,685,687,689,690,693,694,700,705,706,709,710,711,715,736,762,778,799,825 +0401_00336 10,11,19,20,21,284,285,287,309,333,334,336,345,353,375,381,407,421,441,444,453,536,580,583,618,638,681,685,691,694,695,709,711 +0401_00337 10,11,12,15,19,179,180,181,182,186,256,257,258,284,285,286,287,309,333,334,341,342,345,346,352,353,356,357,358,359,366,371,372,373,374,377,378,382,383,385,386,387,388,391,397,404,407,417,419,431,432,435,436,438,442,443,446,447,448,450,454,462,465,471,473,483,491,492,496,498,499,503,507,517,521,522,524,525,531,539,540,541,542,543,544,546,547,549,550,553,556,557,565,567,571,574,575,577,578,579,583,585,586,588,591,593,596,600,601,604,607,608,609,614,618,619,620,629,634,635,638,641,642,652,656,657,658,660,661,665,666,668,669,678,679,680,681,684,689,690,697,699,700,709,710,711,736,759,764,799,822,827 +0401_00338 10,11,19,20,179,180,256,284,285,287,309,333,342,345,353,356,371,372,382,383,385,407,417,435,442,447,471,491,499,517,521,525,542,543,545,549,553,557,565,568,571,574,575,579,583,585,591,596,600,604,607,609,618,619,620,632,635,638,641,642,652,656,661,664,665,668,669,678,679,680,681,690,762,825 +0401_00339 10,11,12,15,19,20,21,179,180,256,284,285,286,287,300,309,333,334,339,341,342,345,346,352,353,356,357,366,371,372,375,381,382,383,385,391,393,394,407,417,421,431,435,440,441,442,444,447,452,453,471,491,499,517,521,525,529,536,537,541,542,543,549,553,557,565,567,571,574,575,579,580,583,585,591,593,596,600,603,604,607,608,609,614,618,619,620,635,638,641,642,644,646,647,652,656,657,660,661,665,668,669,678,679,680,681,684,685,689,690,693,697,699,705,709,710,711,715,778 +0401_00340 10,11,12,15,19,144,146,147,179,180,256,257,258,284,285,286,287,300,309,333,334,341,342,345,346,352,353,356,357,358,359,366,371,372,373,374,377,378,382,383,385,386,387,388,391,393,394,397,400,401,404,407,417,419,431,432,435,436,438,442,443,446,447,448,450,454,465,471,473,483,491,492,496,499,503,507,517,521,522,524,525,528,529,531,539,540,541,542,543,546,547,549,550,553,556,557,565,571,574,575,577,578,579,583,585,586,591,593,596,600,601,604,607,608,609,614,618,619,620,629,634,635,638,641,642,644,652,656,657,658,661,665,666,668,669,678,679,680,681,683,684,689,690,692,697,699,700,703,709,710,711,722,736,759,785,799,822 +0401_00341 10,11,12,15,19,20,144,146,147,179,180,256,257,258,284,285,286,287,300,309,333,334,341,342,345,346,352,353,356,357,358,359,366,371,372,373,374,377,378,381,382,383,385,386,387,388,391,393,394,397,400,401,404,407,417,419,421,431,432,435,436,438,441,442,443,444,446,447,448,450,453,454,465,471,473,483,491,492,496,499,503,507,517,521,522,524,525,528,529,531,536,539,540,541,542,543,546,547,549,550,553,556,557,565,571,574,575,577,578,579,580,583,585,586,591,593,596,598,600,601,604,607,608,609,614,618,619,620,629,634,635,638,641,642,644,652,656,657,658,661,665,666,668,669,678,679,680,681,683,684,685,686,689,690,692,693,696,697,698,699,700,703,704,705,708,709,710,711,713,722,736,759,785,799,822 +0401_00342 10,11,12,15,19,144,146,147,179,183,256,257,284,285,286,287,300,333,334,341,342,345,346,352,353,356,357,358,359,366,371,372,373,374,377,385,388,391,393,394,397,400,401,404,417,419,421,431,432,433,435,436,438,442,443,444,446,447,448,450,454,465,471,473,483,491,492,494,496,503,507,517,521,522,524,525,528,529,531,536,539,540,541,546,547,550,553,554,556,557,565,571,577,578,579,580,581,583,585,586,593,596,598,601,604,608,609,614,624,625,629,634,635,641,644,657,658,661,665,666,669,672,673,674,678,679,680,684,685,686,689,693,696,697,705,708,709,710,711,822 +0401_00343 10,11,19,20,21,284,285,287,309,333,334,336,345,353,375,381,407,421,441,444,453,536,580,583,618,638,681,685,691,694,695,709,710 +0401_00344 10,11,15,19,20,284,285,286,287,300,309,333,334,336,345,346,352,353,366,375,381,391,393,394,407,421,440,441,444,452,453,529,536,537,541,567,580,593,603,614,644,646,647,657,660,709 +0401_00345 10,11,15,19,20,34,284,285,286,287,294,300,309,333,339,341,345,346,350,352,353,354,366,369,375,381,391,393,394,407,413,421,440,441,444,452,453,508,529,536,537,541,567,580,587,603,614,618,638,644,646,647,657,660 +0401_00346 10,11,12,15,19,20,21,144,146,147,179,180,182,186,256,257,258,284,285,286,287,300,309,333,334,340,341,342,345,346,347,348,352,353,356,357,358,359,366,367,368,371,372,373,374,377,378,381,382,383,385,386,387,388,391,393,394,397,400,401,404,406,407,417,419,421,431,432,435,436,438,441,442,443,444,446,447,448,450,453,454,462,463,465,471,473,477,483,491,492,496,498,499,503,507,517,521,522,524,525,528,529,531,536,538,539,540,541,542,543,544,546,547,549,550,553,556,557,564,565,566,567,568,571,572,574,575,577,578,579,580,582,583,585,586,590,593,595,596,600,601,604,605,606,607,608,609,611,614,615,616,618,619,620,621,627,629,633,634,635,638,639,640,641,642,643,644,652,653,656,657,658,660,661,662,663,664,665,666,667,669,678,679,680,681,682,684,685,687,689,690,691,693,694,697,699,701,702,706,709,710,711,759,822 +0401_00347 10,11,12,15,16,19,20,144,146,147,179,180,256,257,258,284,285,286,287,300,309,333,334,341,342,345,346,352,353,356,357,358,359,366,371,372,373,374,375,377,378,382,383,385,386,387,388,391,393,394,397,400,401,404,407,417,419,421,431,432,435,436,438,440,442,443,444,446,447,448,450,452,454,465,471,473,483,491,492,496,499,503,507,517,521,522,524,525,528,529,531,539,540,541,542,543,546,547,549,550,553,556,557,565,571,574,575,577,578,579,583,585,586,591,593,596,600,601,604,607,608,609,614,618,619,620,629,634,635,638,641,642,644,646,647,652,656,657,658,661,665,666,668,669,678,679,680,681,683,684,689,690,692,697,698,699,700,703,709,710,711,713,722,736,759,785,799,822 +0401_00348 10,11,12,15,16,17,19,20,144,146,147,179,181,182,256,257,258,259,284,285,286,287,300,333,341,352,353,356,358,359,360,366,375,376,377,378,379,380,382,385,387,388,389,390,391,392,393,394,397,398,400,401,404,417,419,421,432,438,439,440,442,443,444,450,451,452,454,465,473,483,485,486,488,489,494,495,496,500,505,507,520,522,524,528,531,536,537,539,541,546,548,550,554,556,561,570,573,581,586,594,597,602,603,612,614,622,625,629,637,646,647,648,651,655,658,674,675 +0401_00349 10,11,12,13,15,16,17,19,20,21,179,180,181,182,186,188,189,193,256,257,258,259,260,284,285,286,287,300,309,333,334,339,341,345,346,352,353,356,357,358,359,360,366,371,372,373,374,376,377,378,379,380,381,382,385,387,388,389,390,391,393,394,397,400,401,404,407,417,419,421,431,432,435,436,438,439,440,441,442,443,444,446,447,448,450,451,452,453,454,465,471,473,483,485,486,488,489,491,492,494,495,496,500,503,505,507,517,520,521,522,524,525,528,529,531,536,537,539,540,541,546,547,548,550,553,554,556,557,561,565,567,570,571,573,578,579,580,581,583,585,586,593,594,596,597,598,600,601,602,603,604,608,609,612,614,618,619,622,624,625,629,634,635,637,638,641,644,646,647,648,655,657,658,660,661,665,666,669,672,673,674,675,678,679,680,681,683,684,685,686,689,691,693,694,695,696,705,708,709,710,711,717,780 +0401_00350 10,11,12,15,16,19,20,21,34,35,284,285,286,287,294,300,309,333,339,341,345,346,350,352,353,354,366,369,381,394,407,421,441,444,453,529,536,537,567,580,618,638,644 +0401_00351 10,11,12,15,16,19,20,21,34,35,284,285,286,287,294,300,309,333,339,341,345,346,350,352,353,354,366,369,381,394,407,421,441,444,453,529,536,537,567,580,618,638,644 +0401_00352 10,11,19,20,21,284,285,287,309,333,334,345,353,375,381,407,417,421,431,435,441,442,444,447,453,491,525,536,554,557,574,580,600,618,620,638,642,661,668,672,679 +0401_00353 10,11,15,19,20,179,180,256,284,285,286,287,300,302,309,333,334,342,345,352,353,356,357,371,372,382,383,385,394,396,407,417,421,431,435,440,442,444,447,452,465,471,491,494,499,515,517,521,525,536,542,543,549,550,553,554,557,565,571,574,575,579,580,582,583,585,591,593,596,598,600,604,607,608,609,618,619,620,624,626,634,635,638,639,641,642,643,652,656,661,665,668,669,672,673,678,679,680,681,684,685,689,690,693,699,705,709,710,711,757,820 +0401_00354 10,11,12,13,15,16,19,179,180,181,182,186,256,257,258,284,285,286,287,333,334,338,341,342,345,346,347,352,353,356,357,358,359,366,367,371,372,373,374,375,377,385,388,391,392,397,404,406,417,419,431,432,435,436,438,442,443,446,447,448,450,454,462,465,471,473,483,491,492,496,503,507,517,521,522,524,525,531,539,540,541,546,547,549,550,553,556,557,565,567,571,574,575,577,578,579,583,585,586,593,595,596,600,601,604,605,608,609,614,615,616,619,620,629,634,635,638,641,642,656,657,658,660,661,665,666,667,669,678,679,680,681,684,689,690,697,698,699,709,710,711,713 +0401_00355 10,11,15,19,20,284,285,286,287,300,309,333,334,336,345,346,352,353,366,375,381,391,393,394,407,421,440,441,444,452,453,529,536,537,541,567,580,593,603,614,644,646,647,657,660,709 +0401_00356 10,11,12,13,19,20,21,22,179,180,186,187,256,284,285,287,309,333,334,338,340,342,345,347,353,356,357,367,371,372,381,382,383,385,406,407,417,421,431,435,441,442,444,447,453,463,471,491,499,517,521,525,536,538,542,543,545,549,553,554,557,565,568,571,572,574,575,579,580,583,585,591,595,596,600,604,607,609,615,618,619,620,632,635,638,640,641,642,652,656,661,663,664,665,667,668,669,672,673,678,679,680,681,682,685,687,689,690,691,693,694,699,700,701,702,705,706,709,710,711,715,736,762,778,783,799,804,825 +0401_00357 10,11,19,20,179,180,256,284,285,287,309,333,334,342,345,353,356,357,371,372,381,382,383,385,407,417,421,431,435,441,442,444,447,453,471,491,494,499,517,521,525,536,542,543,549,553,554,557,565,571,574,575,579,580,583,585,591,596,598,600,604,607,609,618,619,620,624,635,638,641,642,652,656,661,665,668,669,672,673,678,679,680,681,685,689,690,691,693,694,699,702,705,706,709,710,711,715,778 +0401_00358 10,11,12,15,19,20,179,180,256,284,285,286,287,300,309,333,334,339,340,341,342,345,346,347,352,353,356,357,366,367,371,372,375,382,383,385,394,406,407,417,431,435,442,447,471,477,491,499,517,521,525,529,542,543,549,553,557,565,566,567,571,572,574,575,576,579,583,585,590,593,595,596,600,604,605,607,608,609,618,619,620,627,635,638,640,641,642,644,652,656,661,665,667,668,669,678,679,680,681,682,683,684,689,690,692,697,699,700,704,709,710,711,720,736,757,783,799,820 +0401_00359 10,11,12,15,19,20,21,179,180,181,182,186,256,257,258,284,285,286,287,300,309,333,334,341,342,345,352,353,356,357,358,359,371,372,377,378,381,382,383,385,386,387,388,391,393,394,397,400,401,404,407,417,419,421,431,432,433,435,438,441,442,443,444,447,450,453,454,462,465,471,473,483,491,494,495,496,498,499,503,507,517,521,524,525,528,531,536,537,539,540,542,543,544,546,547,549,550,553,554,556,557,565,567,571,574,575,577,578,579,580,581,583,585,586,588,591,593,596,598,600,601,603,604,607,608,609,614,618,619,620,624,625,629,634,635,638,641,642,644,652,656,657,658,660,661,665,666,668,669,672,673,674,678,679,680,681,684,685,687,688,689,690,693,697,699,700,705,709,710,711,736,759,764,799,822,827 +0401_00360 10,11,12,19,20,21,179,180,256,284,285,287,309,333,334,342,345,353,356,357,371,372,381,382,383,385,407,417,421,431,435,441,442,444,447,453,471,491,499,517,521,525,542,543,545,549,553,554,557,565,568,571,574,575,579,583,585,591,596,600,604,607,609,618,619,620,632,635,638,641,642,652,656,661,664,665,668,669,672,673,678,679,680,681,689,690,700,709,710,711,715,736,762,778,799,825 +0401_00361 10,11,19,20,34,179,180,256,284,285,294,309,333,334,345,354,356,357,371,372,375,384,385,409,415,417,431,435,442,447,458,459,460,466,471,482,491,517,521,525,532,533,553,557,565,571,579,583,585,596,600,604,609,619,635,641,661,665,669,678,679,680,689,709,710,711,716,779 +0401_00362 1,10,11,12,15,19,20,179,180,256,284,285,286,287,300,309,333,334,345,346,352,353,356,357,366,371,372,381,385,391,393,394,407,417,421,431,435,440,441,442,444,447,452,453,465,471,491,494,517,521,525,529,536,537,541,550,553,554,557,565,567,571,579,580,583,585,593,596,598,600,603,604,608,609,614,619,624,629,634,635,641,646,647,657,660,661,665,669,672,673,678,679,680,684,685,689,693,705,709,710,711 +0401_00363 10,11,15,19,20,179,181,182,256,257,284,285,286,287,333,334,345,346,352,353,356,357,359,366,367,371,372,373,374,375,377,381,385,388,391,397,404,406,417,419,421,431,435,436,441,442,443,444,446,447,448,450,453,454,465,471,473,483,491,492,494,496,503,507,517,521,522,524,525,531,536,539,540,541,546,547,549,550,553,554,556,557,565,571,574,575,577,578,579,580,581,583,585,586,593,595,596,598,600,601,604,605,608,609,614,619,620,624,625,629,634,635,638,639,641,642,656,657,658,661,665,666,667,669,672,673,674,678,679,681,684,685,692,696,703,709,710 +0401_00364 10,11,12,13,15,16,19,20,21,144,146,147,179,180,256,284,285,286,287,300,309,333,334,339,341,345,346,352,353,356,357,366,371,372,381,385,391,392,393,394,407,417,421,431,435,440,441,442,444,447,452,453,471,491,517,521,525,529,536,537,541,553,557,565,567,570,571,579,580,583,585,593,596,600,603,604,609,612,614,618,619,635,638,641,644,646,647,657,660,661,665,669,678,679,680,681,684,685,689,690,692,693,696,697,699,700,703,705,709,710,711 +0401_00365 10,11,12,15,19,20,179,180,181,182,186,256,257,258,284,285,286,287,309,333,334,341,345,352,353,356,357,358,359,371,372,377,378,381,385,386,387,388,391,397,404,407,417,419,421,431,432,435,438,441,442,443,444,447,450,453,454,462,465,471,473,483,491,494,495,496,503,507,517,521,524,525,531,536,537,539,540,546,547,549,550,553,554,556,557,565,567,571,574,575,577,578,579,580,583,585,586,593,596,598,600,601,603,604,608,609,614,618,619,620,624,629,634,635,638,641,642,656,657,658,660,661,665,666,668,669,672,673,678,679,680,681,684,685,689,690,693,697,699,700,705,709,710,711,759,822 +0401_00366 10,11,12,19,20,179,180,256,284,285,287,309,333,334,342,345,353,356,357,371,372,381,382,383,385,407,417,421,431,435,441,442,444,447,453,471,491,499,517,521,525,536,542,543,549,553,557,565,571,574,575,579,580,583,585,591,596,598,600,604,607,609,618,619,620,635,638,641,642,652,656,661,665,668,669,678,679,680,681,685,689,690,693,697,699,705,709,710,711,715,778 +0401_00367 10,11,12,15,19,20,179,180,256,284,285,286,287,300,309,333,334,345,346,352,353,356,357,366,371,372,381,385,391,393,394,407,417,421,431,435,440,441,442,444,447,452,453,465,471,491,494,517,521,525,529,536,537,541,550,553,554,557,565,567,571,579,580,583,585,593,596,598,600,603,604,608,609,614,619,624,629,634,635,641,646,647,657,660,661,665,669,672,673,678,679,680,684,685,689,693,705,709,710,711 +0401_00368 10,11,12,13,15,19,20,144,146,147,179,180,181,182,186,256,284,285,286,287,309,333,334,336,339,340,341,342,345,346,347,352,353,356,357,366,367,371,372,375,381,385,391,392,406,407,417,421,431,435,441,442,444,447,453,471,491,517,521,525,536,541,553,557,565,571,572,579,580,582,583,585,593,596,598,600,604,609,614,615,618,619,635,638,639,640,641,642,643,656,657,661,665,669,678,679,680,681,684,685,689,690,693,697,698,699,705,709,710,711,713 +0401_00369 10,11,12,19,20,179,180,256,284,285,287,309,333,334,345,347,353,356,357,367,371,372,381,385,407,417,421,431,435,437,441,442,444,447,449,453,471,491,494,517,521,525,536,549,553,554,557,565,571,574,575,579,580,583,585,596,598,600,604,609,618,619,620,624,635,638,641,642,656,661,665,668,669,672,673,678,679,680,681,685,687,688,689,690,693,697,699,705,709,710,711,713,756,819 +0401_00370 10,11,19,20,21,284,285,287,309,333,342,345,353,375,381,407,421,433,441,444,453,536,580,583,589,618,638,680,681,685,687,688,689,690,693,699,705 +0401_00371 10,11,19,20,144,147,256,257,284,285,287,309,333,334,345,347,353,356,357,367,371,372,381,382,385,406,407,410,417,421,431,435,437,441,442,444,447,449,453,471,477,491,494,499,517,521,525,536,542,543,549,553,554,557,565,566,571,574,575,576,580,582,589,590,595,598,600,605,607,615,618,620,621,624,626,627,633,638,640,642,643,652,656,667,668,672,673,682,687,688,709 +0401_00372 10,11,12,15,19,20,179,180,181,182,186,256,257,258,284,285,286,287,300,309,333,334,341,342,345,352,353,356,357,358,359,371,372,377,378,381,382,383,385,386,387,388,391,393,394,397,400,401,404,407,417,419,421,431,432,433,435,438,441,442,443,444,447,450,453,454,462,465,471,473,483,491,494,495,496,503,507,517,521,524,525,528,531,536,537,539,540,546,547,549,550,553,554,556,557,565,567,571,574,575,577,578,579,580,581,583,585,586,593,596,598,600,601,603,604,608,609,614,618,619,620,624,625,629,634,635,638,641,642,644,656,657,658,660,661,665,666,668,669,672,673,674,678,679,680,681,684,685,687,688,689,690,693,697,699,700,705,709,710,711,759,822 +0401_00373 10,11,12,15,16,19,20,21,179,180,256,284,285,286,287,300,309,333,334,339,341,345,346,352,353,356,357,366,371,372,381,385,391,393,394,407,417,421,431,435,440,441,442,444,447,452,453,471,491,517,521,525,529,536,537,541,553,557,565,567,571,579,580,583,585,593,596,598,600,603,604,608,609,614,618,619,635,638,641,644,646,647,657,660,661,665,669,678,679,680,681,684,685,686,689,692,693,694,695,696,697,705,709,710,711 +0401_00374 10,11,12,19,20,21,179,180,185,186,187,193,256,258,284,285,287,309,333,334,340,342,345,347,353,356,357,367,371,372,382,383,385,406,407,417,431,435,442,447,471,477,491,499,517,521,525,542,543,545,549,553,557,565,566,568,571,572,574,575,576,579,583,585,590,591,595,596,600,604,605,607,609,615,618,619,620,621,627,632,633,635,638,640,641,642,652,654,656,661,663,664,665,667,668,669,678,679,680,681,682,689,690,691,697,698,699,700,701,702,709,710,711,715,736,741,757,762,778,799,804,820,825 +0401_00375 10,11,12,19,20,21,179,180,256,284,285,287,309,333,334,342,345,353,356,357,371,372,381,382,383,385,407,417,421,431,435,441,442,444,447,453,471,491,499,517,521,525,542,543,545,549,553,554,557,565,568,571,574,575,579,583,585,591,596,600,604,607,609,618,619,620,632,635,638,641,642,652,656,661,664,665,668,669,672,673,678,679,680,681,689,690,700,709,710,711,715,736,762,778,799,825 +0401_00376 10,11,12,13,15,16,19,20,179,180,181,182,186,256,257,258,284,285,286,287,309,333,334,336,345,346,347,352,353,356,357,359,366,367,371,372,373,374,375,377,385,388,391,392,397,404,407,417,419,421,431,435,436,440,442,443,444,446,447,448,450,452,454,465,471,473,483,491,492,496,503,507,517,521,522,524,525,531,536,539,540,541,546,547,550,553,556,557,565,571,572,578,579,580,582,583,585,586,593,596,598,600,601,604,608,609,614,618,619,629,634,635,638,639,641,642,643,646,647,656,657,658,661,665,666,669,678,679,680,681,684,685,689,690,693,697,698,699,705,709,710,711,713 +0401_00377 10,11,12,15,16,144,146,147,179,180,256,257,258,284,285,286,300,333,334,341,345,352,356,357,358,359,366,371,372,374,375,376,377,378,380,385,387,388,390,391,393,394,397,400,401,404,417,419,431,432,435,438,442,443,447,448,450,451,454,465,471,473,483,485,486,488,489,491,492,496,500,503,505,507,520,521,522,524,525,528,529,531,539,540,541,546,547,548,550,553,556,557,561,565,570,571,573,577,579,583,585,586,593,596,597,600,601,604,608,609,612,614,619,629,634,635,637,641,644,655,658,661,665,666,669,675,678,679,680,684,689,697,709,710,711,713,717,738,756,771,780,801,819,834 +0401_00378 10,11,19,20,144,147,284,285,287,333,340,342,345,347,353,367,375,381,406,421,441,444,453,536,580,583,615,638,680,681,685,687,690,693 +0401_00379 10,11,12,15,19,179,180,256,284,285,286,287,300,333,334,345,352,353,356,357,371,372,385,394,417,421,431,435,440,442,444,447,452,471,491,517,521,525,536,553,557,565,571,579,580,583,585,593,596,598,600,604,608,609,619,635,641,644,661,665,669,678,679,680,684,685,689,693,697,705,709,710,711 +0401_00380 10,11,12,19,20,21,179,180,256,284,285,287,309,333,334,342,345,353,356,357,367,371,372,375,381,382,383,385,406,407,417,421,431,435,441,442,444,447,453,471,477,491,494,499,517,521,525,536,542,543,545,549,553,554,557,565,566,568,571,574,575,579,580,583,585,590,591,595,596,598,600,604,605,607,609,618,619,620,624,627,631,632,635,638,641,642,652,656,661,663,664,665,667,668,669,672,673,678,679,680,681,682,685,687,689,690,691,693,694,699,700,702,705,706,709,710,711,715,736,762,778,799,825 +0401_00381 10,11,12,19,20,21,179,180,256,284,285,287,309,333,334,340,342,345,347,353,356,357,367,371,372,381,382,383,385,407,417,421,431,435,441,442,444,447,453,463,471,491,499,517,521,525,536,538,542,543,545,549,553,557,565,568,571,572,574,575,579,580,583,585,591,596,598,600,604,607,609,618,619,620,632,635,638,641,642,652,656,661,664,665,668,669,678,679,680,681,682,685,689,690,691,693,694,697,699,700,702,705,706,709,710,711,715,736,762,778,799,825 +0401_00382 10,11,12,15,19,20,21,284,285,286,287,300,309,333,345,346,352,353,366,381,391,393,394,407,421,440,441,444,452,453,529,536,537,541,567,580,583,593,603,614,618,638,644,646,647,657,660,680,681,684,685,689,690,693,697,699,705 +0401_00383 10,11,19,20,179,180,256,284,285,287,309,333,334,342,345,347,353,356,357,367,371,372,382,383,385,407,417,421,431,435,437,442,444,447,449,471,491,494,499,517,521,525,536,542,543,549,553,554,557,565,571,574,575,579,580,583,585,591,596,598,600,604,607,609,618,619,620,624,635,638,641,642,652,656,661,665,668,669,672,673,678,679,680,681,685,689,690,693,694,705,706,709,710,711,715,778 +0401_00384 10,11,19,20,21,284,285,287,309,333,334,336,338,342,345,353,375,381,407,421,441,444,453,463,536,538,568,580,582,583,618,638,640,643,664,681,682,685,687,688,709,710,711,713 +0401_00385 10,11,15,19,20,144,146,147,284,285,286,287,300,333,334,335,345,352,353,375,391,393,394,421,440,444,452,536,580,583,593,614,644,646,651,657,684,685,686,688,709,711,712 +0401_00386 10,11,12,19,20,21,179,180,256,284,285,287,309,333,334,345,353,356,357,371,372,381,385,407,417,421,431,435,441,442,444,447,453,471,491,494,517,521,525,536,549,553,554,557,565,571,574,575,579,580,583,585,596,598,600,604,609,618,619,620,624,635,638,641,642,656,661,665,668,669,672,673,678,679,680,681,682,685,687,688,689,690,693,697,699,705,709,710,711,713,756,819 +0401_00387 10,11,12,15,16,19,20,34,144,146,147,151,154,284,285,286,287,294,300,309,333,339,341,345,346,350,352,353,354,366,369,376,381,391,393,394,407,413,421,441,444,452,453,508,529,536,541,561,570,580,583,587,593,612,614,618,637,638,644,646,647,655,659,680,681,684,685,689,690,693,697,699,705 +0401_00388 10,11,12,15,16,17,19,20,144,146,147,179,181,182,256,257,258,259,284,285,286,287,333,341,352,353,356,358,359,360,366,374,375,376,377,378,379,380,382,385,387,388,389,390,391,392,397,398,404,417,419,421,432,438,439,440,442,443,444,448,450,451,452,454,465,473,483,485,486,488,492,494,495,496,500,505,507,520,522,524,531,536,537,539,541,546,548,550,554,556,561,570,573,581,586,594,597,602,603,612,614,622,625,629,637,646,647,648,651,655,658,674,675 +0401_00389 10,11,12,19,20,21,179,180,256,284,285,287,309,333,334,342,345,353,356,357,367,371,372,375,381,382,383,385,406,407,417,421,431,435,441,442,444,447,453,471,477,491,494,499,521,525,536,542,543,545,549,553,554,557,565,566,568,571,574,575,576,579,580,583,585,590,591,595,596,598,600,604,605,607,609,618,619,620,624,627,631,632,635,638,640,641,642,652,654,656,661,663,664,665,667,668,669,672,673,678,679,680,681,682,685,687,689,690,691,693,694,699,700,701,702,705,706,709,710,711,715,736,741,762,778,799,804,825 +0401_00390 10,11,15,16,17,34,144,146,147,179,181,182,256,257,258,259,284,285,286,294,300,333,341,352,354,356,358,359,360,366,369,374,375,376,377,378,379,380,384,385,387,388,389,390,391,393,394,397,400,401,404,413,417,419,432,438,439,442,443,448,450,451,454,465,473,474,476,483,485,486,488,489,490,492,496,500,501,505,507,508,520,522,524,528,529,531,532,534,539,541,546,548,550,556,561,570,573,586,587,594,597,602,612,614,622,629,630,637,655,658,675 +0401_00391 10,11,19,20,179,180,256,284,285,287,309,333,334,342,345,353,356,357,371,372,375,382,383,385,407,417,431,435,442,447,471,491,499,517,521,525,542,543,545,549,553,557,565,568,571,574,575,579,583,585,591,596,600,604,607,609,618,619,620,632,635,638,641,642,652,656,661,664,665,668,669,678,679,680,681,689,690,700,709,710,711,715,736,762,778,799,825 +0401_00392 10,11,12,13,15,16,19,20,21,34,130,132,133,144,146,147,179,180,256,284,285,286,287,294,300,309,333,334,339,341,345,346,350,352,353,354,356,357,366,369,371,372,375,381,385,391,392,393,394,407,413,417,421,431,435,440,441,442,444,447,452,453,465,471,490,491,508,517,521,525,529,536,537,541,550,553,557,565,567,570,571,579,580,581,583,585,587,593,596,598,600,603,604,608,609,612,614,618,619,634,635,638,641,644,646,647,657,659,660,661,665,669,678,679,680,684,685,689,693,697,705,709,710,711 +0401_00393 10,11,12,19,20,21,179,180,256,284,285,287,309,333,334,342,345,353,356,357,367,371,372,375,381,382,383,385,406,407,417,421,431,435,441,442,444,447,453,471,477,491,499,517,521,525,536,542,543,545,549,553,557,565,566,568,571,574,575,579,580,583,585,590,591,595,596,598,600,604,605,607,609,618,619,620,627,631,632,635,638,641,642,652,656,661,663,664,665,667,668,669,678,679,680,681,685,689,690,691,693,694,697,699,700,701,702,705,706,709,710,711,715,736,762,778,799,825 +0401_00394 10,11,19,20,21,284,285,287,309,333,345,353,381,407,421,441,444,453,536,580,583,618,638,680,681,685,689,690,693,699,705 +0401_00395 10,11,19,20,21,284,285,287,309,333,334,336,345,353,375,381,407,421,441,444,453,536,580,583,618,638,680,681,685,690,693,709,710,711 +0401_00396 10,11,12,15,179,180,186,187,193,194,284,285,286,300,333,334,336,337,341,345,352,394,583,593,644,680,684,689,697,698,709,710,711,798,801 +0401_00397 10,11,12,13,15,16,17,19,20,21,179,180,184,185,186,191,192,193,256,284,285,286,287,300,309,333,334,340,341,342,345,346,347,352,353,356,357,358,359,360,366,367,371,372,375,376,377,378,380,382,385,387,388,390,391,392,393,394,397,398,400,401,404,407,417,419,421,431,432,435,438,439,440,442,443,444,447,450,451,452,454,465,471,473,483,485,486,488,489,491,495,496,500,503,505,507,520,521,522,524,525,528,531,536,537,539,540,541,546,547,548,550,553,556,557,561,565,567,568,570,571,572,573,577,578,579,581,583,585,586,593,594,596,597,600,601,603,604,608,609,612,614,618,619,629,634,635,637,638,639,640,641,646,648,651,655,657,658,660,661,664,665,666,669,675,678,679,680,681,682,683,684,689,692,697,703,709,710,711,713,717,738,756,771,780,801,819,834 +0401_00398 10,11,19,20,179,180,256,284,285,287,309,333,334,342,345,353,356,357,371,372,381,382,383,385,407,417,421,431,435,441,442,444,447,453,471,491,494,499,517,521,525,536,542,543,549,553,554,557,565,571,574,575,579,580,583,585,591,596,598,600,604,607,609,618,619,620,624,635,638,641,642,652,656,661,665,668,669,672,673,678,679,680,681,682,685,687,689,690,693,699,700,705,709,710,711,736,799 +0401_00399 10,11,12,15,16,19,144,146,147,179,180,256,257,258,284,285,286,287,300,333,334,341,345,346,352,353,356,357,358,359,366,371,372,373,374,377,378,385,386,387,388,391,393,394,397,400,401,404,417,419,421,431,432,435,436,438,440,442,443,444,446,447,448,450,452,454,465,471,473,483,491,492,496,503,507,517,521,522,524,525,528,529,531,536,539,540,541,546,547,550,553,556,557,565,571,577,578,579,580,583,585,586,593,596,598,600,601,604,608,609,614,619,629,634,635,641,644,657,658,661,665,666,669,678,679,680,684,685,686,689,693,696,697,698,705,708,709,710,711,713,759,822 +0401_00400 10,11,12,15,19,20,179,180,256,284,285,286,287,300,309,333,334,345,346,352,353,356,357,366,371,372,381,385,391,393,394,407,417,421,431,435,440,441,442,444,447,452,453,471,491,517,521,525,529,536,537,541,553,557,565,567,571,579,580,583,585,593,596,598,600,603,604,608,609,614,619,635,641,644,646,647,657,660,661,665,669,678,679,680,684,685,689,693,697,705,709,710,711 +0401_00401 10,11,12,15,16,19,20,21,179,180,256,284,285,286,287,300,309,333,334,339,341,345,346,352,353,356,357,366,367,371,372,375,381,385,391,393,394,406,407,417,421,431,435,440,441,442,444,447,452,453,471,491,517,521,525,529,536,537,541,553,557,565,567,570,571,579,580,581,583,585,593,596,600,603,604,608,609,612,614,616,618,619,635,638,639,641,644,646,647,657,660,661,665,669,678,679,680,681,683,684,685,686,687,688,689,690,693,697,699,705,709,710,711 +0401_00402 10,11,19,20,284,285,287,309,333,334,338,342,345,353,375,381,407,421,441,444,453,463,536,538,568,580,583,618,638,664,709,711 +0401_00403 10,11,15,19,20,179,180,256,284,285,286,287,300,309,333,334,342,345,352,353,356,357,371,372,382,383,385,394,407,417,421,431,435,440,442,444,447,452,465,471,491,494,499,517,521,525,536,542,543,549,550,553,554,557,565,571,574,575,579,580,582,583,585,591,593,596,598,600,604,607,608,609,618,619,620,624,626,634,635,638,639,641,642,643,652,656,661,665,668,669,672,673,678,679,680,681,684,685,689,690,693,699,705,709,710,711,757,820 +0401_00404 10,11,12,15,19,20,179,180,256,284,285,286,287,300,309,333,334,345,346,352,353,356,357,366,371,372,375,381,385,391,393,394,407,417,421,431,435,440,441,442,444,447,452,453,465,471,491,494,517,521,525,529,536,537,541,550,553,554,557,565,567,571,579,580,583,585,593,596,598,600,603,604,608,609,614,619,624,629,634,635,641,646,647,657,660,661,665,669,672,673,678,679,680,684,685,689,693,697,705,709,710,711,713,756,819 +0401_00405 10,11,12,15,19,179,180,256,284,285,286,287,300,333,334,345,346,352,356,357,366,367,371,372,385,391,393,394,417,421,431,435,442,447,449,452,465,471,491,517,521,525,529,541,550,553,557,565,571,579,583,585,593,596,600,604,608,609,614,619,629,634,635,641,646,647,661,665,669,678,679,680,684,689,709,710,711 +0401_00406 10,11,15,19,20,179,180,256,284,285,286,287,300,309,333,334,341,345,352,353,356,357,371,372,377,378,381,385,394,407,417,421,431,435,438,441,442,444,447,450,453,465,471,491,494,503,517,521,525,536,546,547,549,550,553,554,557,565,571,574,575,579,580,581,583,585,593,596,598,600,601,604,608,609,618,619,620,624,625,634,635,638,639,641,642,644,656,661,665,666,668,669,672,673,674,678,679,680,681,684,685,689,690,693,699,705,709,710,711,759,822 +0401_00407 10,11,12,13,19,20,21,179,180,182,186,187,193,256,257,258,260,284,285,287,309,333,334,342,345,353,356,357,367,371,372,375,382,383,385,386,406,407,410,417,421,431,433,435,442,444,447,463,471,477,491,494,499,517,521,525,536,538,542,543,545,549,553,554,557,565,566,568,571,574,575,576,579,580,582,583,585,589,590,591,595,596,598,600,604,605,607,609,615,618,619,620,621,624,626,627,631,632,633,635,638,640,641,642,643,652,654,656,661,663,664,665,667,668,669,672,673,678,679,680,681,682,685,687,689,690,691,693,694,697,698,699,700,701,702,705,706,709,710,711,715,736,741,757,762,778,799,804,820,825 +0401_00408 10,11,19,20,179,182,256,257,284,285,287,309,333,342,345,347,353,356,367,371,372,375,382,383,385,406,407,410,417,421,433,435,437,442,444,447,449,463,471,477,491,494,499,517,521,525,536,538,542,543,545,549,553,554,557,565,566,568,571,574,575,579,580,582,583,585,589,590,591,595,596,598,604,605,607,609,615,618,619,620,621,624,626,627,631,632,633,635,638,641,642,643,652,656,661,663,664,665,667,668,669,672,673,678,679,680,681,682,685,687,689,690,693,699,705 +0401_00409 10,11,12,15,19,20,144,146,147,179,180,256,257,258,284,285,286,287,300,309,333,334,341,342,345,346,352,353,356,357,358,359,366,371,372,373,374,377,378,381,385,386,387,388,391,393,394,397,400,401,404,407,417,419,421,431,432,433,435,436,438,441,442,443,444,446,447,448,450,453,454,463,465,471,473,483,491,492,496,503,507,517,521,522,524,525,528,529,531,536,538,539,540,541,546,547,550,553,556,557,565,571,577,578,579,580,583,585,586,593,596,598,600,601,604,608,609,614,618,619,629,634,635,638,641,644,657,658,661,665,666,669,678,679,680,681,684,685,686,689,690,692,693,696,697,698,699,700,703,705,708,709,710,711,713,759,822 +0401_00410 10,11,12,19,20,21,179,180,256,284,285,287,309,333,334,340,342,345,347,353,356,357,367,371,372,381,382,383,385,407,417,421,431,435,441,442,444,447,453,463,471,491,499,517,521,525,536,538,542,543,549,553,557,565,568,571,572,574,575,579,580,583,585,591,596,598,600,604,607,609,618,619,620,635,638,641,642,652,656,661,664,665,668,669,678,679,680,681,685,689,690,691,693,697,699,702,705,709,710,711,715,778 +0401_00411 10,11,12,19,20,21,179,180,256,284,285,287,309,333,334,342,345,353,356,357,367,371,372,375,381,382,383,385,406,407,417,421,431,435,441,442,444,447,453,471,477,491,494,499,517,521,525,536,542,543,549,553,554,557,565,566,571,574,575,576,579,580,582,583,585,590,595,596,598,600,604,605,607,609,618,619,620,624,626,627,635,638,640,641,642,643,652,654,656,661,665,667,668,669,672,678,679,680,681,685,689,690,691,693,699,701,702,705,709,710,711,741,757,804,820 +0401_00412 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10,11,12,15,19,144,146,147,179,180,256,257,258,284,285,286,287,300,309,333,334,341,342,345,346,352,353,356,357,358,359,366,371,372,373,374,377,378,382,383,385,386,387,388,391,393,394,397,400,401,404,407,417,419,431,432,435,436,438,442,443,446,447,448,450,454,462,465,471,473,483,491,492,496,498,499,503,507,517,521,522,524,525,528,529,531,539,540,541,542,543,544,546,547,549,550,553,556,557,565,567,571,574,575,577,578,579,583,585,586,588,591,593,596,600,601,604,607,608,609,614,618,619,620,629,634,635,638,639,641,642,644,652,653,656,657,658,660,661,665,666,668,669,678,679,680,681,684,689,690,697,699,709,710,711,759,822 +0401_00414 10,11,12,15,16,19,20,21,34,284,285,286,287,294,300,309,333,339,341,345,346,350,352,353,354,366,369,381,391,393,394,407,414,421,440,441,444,452,453,529,536,537,541,567,570,580,583,593,603,612,614,618,638,644,646,647,657,660,681,684,685,686,692,694,695,696,703 +0401_00415 10,11,12,19,20,179,180,256,284,285,287,309,333,334,342,345,353,356,357,371,372,381,382,383,385,407,417,421,431,435,441,442,444,447,453,471,491,499,517,521,525,542,543,549,553,554,557,565,571,574,575,579,583,585,591,596,600,604,607,609,618,619,620,635,638,641,642,652,656,661,665,668,669,672,673,678,679,680,681,689,690,709,710,711,715,778 +0401_00416 10,11,19,20,284,285,287,309,333,334,336,340,342,345,347,353,367,375,381,407,421,441,444,453,463,536,538,568,572,580,583,618,638,664,681,685,709,710 +0401_00417 10,11,19,20,284,285,287,309,333,334,336,340,342,345,347,353,367,375,381,407,421,441,444,453,463,536,538,568,572,580,583,618,638,664,681,685,709,710 +0401_00418 10,11,12,15,16,17,144,146,147,179,181,182,256,257,258,259,284,285,286,300,333,334,341,345,346,352,356,358,359,360,366,374,375,376,377,378,379,380,385,387,388,389,390,391,393,394,397,400,401,404,417,419,431,432,435,438,439,442,443,447,448,450,451,454,465,473,483,485,486,488,489,492,496,500,505,507,520,522,524,525,528,529,531,539,541,546,548,550,556,561,570,573,586,594,597,600,602,612,614,622,629,637,644,655,657,658,675 +0401_00419 10,11,12,15,19,144,149,150,179,180,256,284,285,286,287,300,333,334,341,345,352,353,356,357,371,372,377,378,385,391,393,394,417,421,431,435,438,440,442,444,447,450,452,465,471,491,496,503,517,521,525,536,546,547,550,553,557,565,571,579,580,583,585,586,593,596,598,600,601,604,608,609,614,619,629,634,635,641,644,646,657,658,661,665,666,669,678,679,680,684,685,686,689,693,697,705,709,710,711,759,822 +0401_00420 10,11,12,15,16,19,20,144,146,147,284,285,286,287,300,309,333,339,341,345,346,352,353,366,375,376,381,391,393,394,407,421,441,444,452,453,529,536,541,561,570,580,583,593,612,614,618,637,638,644,646,647,655,680,681,684,685,689,690,693,697,699,705 +0401_00421 10,11,12,19,20,21,179,180,256,284,285,287,309,333,334,342,345,353,356,357,367,371,372,375,381,382,383,385,406,407,417,421,431,435,441,442,444,447,453,471,477,491,499,517,521,525,542,543,545,549,553,554,557,565,566,568,571,574,575,579,583,585,590,591,595,596,600,604,605,607,609,618,619,620,627,631,632,635,638,641,642,652,656,661,663,664,665,667,668,669,672,673,678,679,680,681,689,690,700,709,710,711,715,736,762,778,799,825 +0401_00422 10,11,12,15,19,20,284,285,286,287,300,309,333,334,336,339,341,345,346,352,353,366,375,381,391,393,394,407,421,440,441,444,452,453,529,536,537,541,567,580,583,593,603,614,618,638,644,646,647,657,660,681,685,709,710 +0401_00423 10,11,12,19,20,179,180,256,284,285,287,309,333,334,336,342,345,353,356,357,371,372,375,381,382,383,385,407,417,421,431,435,441,442,444,447,453,471,491,499,517,521,525,536,542,543,549,553,557,565,571,574,575,579,580,583,585,591,596,598,600,604,607,609,618,619,620,635,638,641,642,652,656,661,665,668,669,678,679,680,681,685,689,690,693,697,698,699,700,705,709,710,711,713,715,778 +0401_00424 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+0401_00428 10,11,12,15,16,19,20,144,146,147,179,180,256,257,258,284,285,286,287,300,309,333,334,339,341,345,346,352,353,356,357,358,359,366,371,372,373,374,375,377,378,381,385,386,387,388,391,393,394,397,400,401,404,407,417,419,421,431,432,435,436,438,440,441,442,443,444,446,447,448,450,452,453,454,465,471,473,483,491,492,496,503,507,517,521,522,524,525,528,529,531,536,537,539,540,541,546,547,550,553,556,557,565,567,571,577,578,579,580,583,585,586,593,596,600,601,603,604,608,609,614,618,619,629,634,635,638,641,644,646,647,657,658,660,661,665,666,669,678,679,680,681,684,685,689,690,692,693,696,697,698,699,700,703,705,709,710,711,713,759,822 +0401_00429 10,11,12,15,16,19,20,144,146,147,179,180,256,257,258,284,285,286,287,300,309,333,334,339,341,345,346,352,353,356,357,358,359,366,371,372,373,374,375,377,378,381,385,386,387,388,391,393,394,397,400,401,404,407,417,419,421,431,432,435,436,438,440,441,442,443,444,446,447,448,450,452,453,454,465,471,473,483,491,492,496,503,507,517,521,522,524,525,528,529,531,536,537,539,540,541,546,547,550,553,556,557,565,567,571,577,578,579,580,583,585,586,593,596,598,600,601,603,604,608,609,614,618,619,629,634,635,641,644,646,647,657,658,660,661,665,666,669,678,679,680,684,685,686,689,693,696,697,698,705,708,709,710,711,713,759,822 +0401_00430 10,11,12,15,19,20,179,180,256,284,285,286,287,300,309,333,334,339,341,345,346,352,353,356,357,366,371,372,375,381,385,391,393,394,407,417,421,431,435,440,441,442,444,447,452,453,471,491,517,521,525,529,536,537,541,553,557,565,567,571,579,580,583,585,593,596,600,603,604,608,609,614,618,619,635,638,641,644,646,647,657,660,661,665,669,678,679,680,681,684,685,689,690,693,697,699,705,709,710,711 +0401_00431 10,11,12,19,20,179,180,256,284,285,287,309,333,334,340,342,345,347,353,356,357,367,371,372,381,385,407,417,421,431,435,441,442,444,447,453,463,471,491,517,521,525,536,538,553,557,565,568,571,572,579,580,583,585,596,600,604,609,618,619,635,638,641,642,656,661,664,665,669,678,679,680,681,685,689,690,693,697,699,705,709,710,711 +0401_00432 10,11,12,19,20,179,180,256,284,285,287,309,333,334,340,342,345,347,353,356,357,367,371,372,381,385,407,417,421,431,435,441,442,444,447,453,463,471,491,517,521,525,536,538,553,557,565,568,571,572,579,580,583,585,596,600,604,609,618,619,635,638,641,642,656,661,664,665,669,678,679,680,681,685,689,690,693,697,699,705,709,710,711 +0401_00433 10,11,12,15,19,20,284,285,286,287,300,309,333,345,346,352,353,366,375,381,391,393,394,407,421,440,441,444,452,453,529,536,537,541,567,580,583,593,603,614,644,646,647,657,660,680,684,685,693 +0401_00434 10,11,12,15,16,19,20,144,146,147,179,180,256,257,258,284,285,286,287,300,333,334,341,342,345,346,352,353,356,357,358,359,366,367,371,372,373,374,375,377,378,382,383,385,386,387,388,391,393,394,397,400,401,404,406,417,419,421,431,432,435,436,438,440,442,443,444,446,447,448,450,452,454,465,471,473,477,483,491,492,496,499,503,507,517,521,522,524,525,528,529,531,539,540,541,542,543,546,547,549,550,553,556,557,565,566,571,574,575,577,578,579,583,585,586,590,593,595,596,600,601,604,605,607,608,609,614,619,620,627,629,634,635,638,641,642,644,646,647,652,656,657,658,661,665,666,667,669,678,679,680,681,683,684,689,690,692,697,698,699,700,703,709,710,711,713,722,736,759,785,799,822 +0401_00435 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10,11,12,19,20,179,180,256,284,285,287,309,333,334,342,345,353,356,357,371,372,375,382,383,385,407,417,421,431,433,435,442,444,447,471,491,494,499,517,521,525,536,542,543,549,553,554,557,565,571,574,575,576,579,580,582,583,585,591,596,598,600,604,607,609,618,619,620,624,626,635,638,640,641,642,643,652,654,656,661,665,668,669,672,673,678,679,680,681,685,689,690,691,693,694,697,699,702,705,706,709,710,711,715,741,757,778,804,820 +0401_00437 10,11,12,19,20,179,180,256,284,285,287,309,333,334,342,345,353,356,357,371,372,381,382,383,385,407,417,421,431,435,441,442,444,447,453,471,491,499,517,521,525,542,543,549,553,554,557,565,571,574,575,579,583,585,591,596,600,604,607,609,618,619,620,635,638,641,642,652,656,661,665,668,669,672,673,678,679,680,681,689,690,700,709,710,711,736,799 +0401_00438 10,11,12,19,20,179,180,256,284,285,287,309,333,342,345,353,356,367,371,372,375,382,383,385,406,407,417,435,442,447,471,477,491,499,521,525,542,543,549,553,557,565,566,571,574,575,576,579,583,585,590,591,595,596,600,604,605,607,609,618,619,620,627,635,638,640,641,642,652,654,656,661,665,667,668,669,678,679,680,681,690,691,701,702,741,804 +0401_00439 1,10,11,12,15,19,20,144,146,147,179,180,256,257,258,284,285,286,287,300,309,333,334,341,345,346,352,353,356,357,358,359,366,371,372,373,374,377,378,381,385,386,387,388,391,393,394,397,400,401,404,407,417,419,421,431,432,435,436,438,441,442,443,444,446,447,448,450,453,454,465,471,473,483,491,492,496,503,507,517,521,522,524,525,528,529,531,536,539,540,541,546,547,550,553,556,557,565,571,577,578,579,580,583,585,586,593,596,598,600,601,604,608,609,614,618,619,629,634,635,638,641,642,644,656,657,658,661,665,666,669,678,679,680,681,683,684,685,686,689,690,692,693,696,697,698,699,703,704,705,708,709,710,711,713,759,822 +0401_00440 10,11,12,15,19,20,179,180,256,284,285,286,287,300,309,333,334,345,346,352,353,356,357,366,371,372,381,385,391,393,394,407,417,421,431,435,440,441,442,444,447,452,453,465,471,491,517,521,525,529,537,541,553,554,557,565,567,571,579,583,585,596,600,603,604,609,619,635,641,644,646,647,657,660,661,665,669,672,673,678,679,680,689,709,710,711 +0401_00441 10,11,15,19,20,179,180,256,284,285,286,287,302,309,333,341,342,345,352,353,356,371,372,377,378,382,383,385,396,402,407,417,424,435,438,442,447,450,455,456,465,471,491,499,503,515,517,521,525,542,543,546,547,549,550,553,557,559,565,571,574,575,579,583,585,591,593,596,600,601,604,607,608,609,618,619,620,634,635,638,641,642,652,656,661,665,666,668,669,678,679,680,681,683,684,690,722,785 +0401_00442 10,11,12,19,20,179,180,186,187,256,258,284,285,287,309,333,334,342,345,353,356,357,371,372,382,383,385,407,417,431,435,442,447,471,491,499,517,521,525,542,543,549,553,557,565,571,574,575,576,579,583,585,591,596,600,604,607,609,618,619,620,635,638,640,641,642,652,654,656,661,665,668,669,678,679,680,681,689,690,691,700,702,709,710,711,715,736,741,778,799,804 +0401_00443 10,19,20,34,284,285,287,294,309,333,342,345,350,353,354,369,381,407,414,421,433,441,444,453,463,536,538,618 +0401_00444 10,11,12,19,20,179,180,182,186,256,257,258,284,285,287,333,334,342,345,353,356,357,371,372,381,382,383,385,386,406,410,417,421,431,433,435,441,442,444,447,453,471,477,491,494,499,517,521,525,536,542,543,549,553,554,557,565,566,571,574,575,579,580,583,585,590,595,596,598,600,604,605,607,609,615,619,620,621,623,624,627,633,635,638,641,642,652,656,661,665,667,669,672,673,678,679,680,681,685,689,690,693,694,695,697,699,705,706,707,709,710,711,757,820 +0401_00445 10,11,12,15,19,20,144,146,147,179,180,256,257,258,284,285,286,287,300,309,333,334,341,345,346,352,353,356,357,358,359,366,371,372,373,374,377,378,381,385,386,387,388,391,393,394,397,400,401,404,407,417,419,421,431,432,435,436,438,441,442,443,444,446,447,448,450,453,454,465,471,473,483,491,492,496,503,507,517,521,522,524,525,528,529,531,536,539,540,541,546,547,550,553,556,557,565,571,577,578,579,580,583,585,586,593,596,598,600,601,604,608,609,614,618,619,629,634,635,638,641,642,644,656,657,658,661,665,666,669,678,679,680,681,683,684,685,686,689,690,692,693,696,697,698,699,703,704,705,708,709,710,711,713,759,822 +0401_00446 10,11,19,20,284,285,287,309,333,340,342,345,347,353,367,375,381,407,421,441,444,453,463,536,538,568,572,580,618,638,664 +0401_00447 10,11,19,20,284,285,287,309,333,334,338,342,345,353,375,381,407,421,441,444,453,463,536,538,568,618,664 +0401_00448 10,11,15,16,17,19,20,144,146,147,179,181,182,256,257,258,259,285,286,287,300,333,341,352,353,356,358,359,360,376,377,378,379,380,382,385,387,388,389,390,391,393,394,397,400,401,404,417,419,421,432,438,439,440,442,443,444,450,451,452,454,465,473,483,485,486,488,489,494,495,496,500,505,507,520,524,528,531,536,537,539,546,548,550,554,556,561,570,573,581,586,594,597,602,603,612,614,622,625,629,637,646,648,651,655,658,674,675 +0401_00449 10,11,12,15,19,144,146,147,179,180,256,257,258,284,285,286,287,300,309,333,334,341,345,346,347,352,353,356,357,358,359,366,367,371,372,373,374,377,378,385,386,387,388,391,393,394,397,400,401,404,407,417,419,431,432,435,436,438,442,443,446,447,448,450,454,465,471,473,483,491,492,496,503,507,517,521,522,524,525,528,529,531,539,540,541,546,547,550,553,556,557,565,571,572,577,578,579,583,585,586,593,596,600,601,604,608,609,614,618,619,629,634,635,638,641,642,644,656,657,658,661,665,666,669,678,679,680,681,683,684,689,690,692,697,698,699,703,704,709,710,711,713,759,822 +0401_00450 10,11,12,13,19,20,21,22,179,180,186,187,256,258,284,285,287,309,333,334,340,342,345,347,353,356,357,367,371,372,381,382,383,385,406,407,417,421,431,435,441,442,444,447,453,463,471,491,499,517,521,525,536,538,542,543,545,549,553,554,557,565,568,571,574,575,579,580,583,585,591,595,596,600,604,606,607,609,615,618,619,620,632,635,638,641,642,652,656,661,663,664,665,667,668,669,672,673,678,679,680,681,685,689,690,691,693,697,699,700,701,702,705,709,710,711,715,736,762,778,799,825 +0401_00451 10,11,12,13,19,20,21,22,179,180,182,185,186,187,189,193,200,207,256,258,284,285,287,309,333,334,340,342,345,347,348,353,356,357,367,368,371,372,375,381,382,383,385,406,407,417,421,431,433,435,442,444,447,471,477,491,494,499,517,521,525,536,542,543,545,549,553,554,557,564,565,566,568,571,572,574,575,576,579,580,582,583,585,590,591,595,596,598,600,604,605,607,609,611,615,618,619,620,621,624,626,627,631,632,633,635,638,640,641,642,643,652,654,656,661,662,663,664,665,667,668,669,672,678,679,680,681,682,685,689,690,691,693,694,697,698,699,700,701,702,705,706,709,710,711,715,736,741,757,762,778,799,804,820,825 +0401_00452 10,11,12,13,15,19,20,179,180,186,187,256,258,284,285,286,287,300,309,333,334,339,340,341,342,345,346,347,352,353,356,357,366,367,371,372,375,382,383,385,386,391,393,394,406,407,417,431,435,442,447,471,477,491,499,517,521,525,529,541,542,543,549,553,557,565,566,567,568,571,572,574,575,579,583,585,590,595,596,600,604,605,607,609,614,615,619,620,621,627,633,635,638,639,641,642,644,652,656,657,660,661,663,664,665,667,669,678,679,680,681,689,690,697,699,700,709,710,711,713,736,756,757,799,819,820 +0401_00453 10,11,19,20,21,284,285,287,333,345,347,353,367,375,381,406,421,441,444,453,536,582,589,615,640,643 +0401_00454 10,11,12,19,20,21,22,179,180,182,186,187,193,256,257,258,260,284,285,287,309,333,334,342,345,353,356,357,371,372,382,383,385,386,406,407,410,417,421,431,433,435,442,444,447,463,471,477,491,494,499,521,525,536,538,542,543,545,549,553,554,557,565,566,568,571,574,575,576,579,580,582,583,585,589,590,591,595,596,598,600,604,605,607,609,615,618,619,620,621,624,626,627,631,632,633,635,638,640,641,642,643,652,654,656,661,663,664,665,667,668,669,672,673,678,679,680,681,682,685,687,689,690,691,693,694,697,698,699,700,701,702,705,706,709,710,711,715,736,741,757,762,778,799,804,820,825 +0401_00455 10,11,12,19,20,21,179,180,256,284,285,287,309,333,334,342,345,347,353,356,357,367,371,372,375,381,382,383,385,406,407,417,421,431,435,441,442,444,447,453,471,491,494,499,521,525,536,542,543,545,549,553,554,557,565,568,571,574,575,576,579,580,583,585,591,595,596,598,600,604,605,607,609,615,618,619,620,624,632,635,638,640,641,642,652,654,656,661,664,665,667,668,669,672,673,678,679,680,681,682,685,687,689,690,691,693,694,699,700,701,702,705,706,709,710,711,715,736,741,762,778,799,804,825 +0401_00456 10,11,12,13,15,16,19,20,34,144,146,147,179,180,181,182,186,256,257,258,259,260,284,285,286,287,294,300,333,334,341,342,345,346,350,352,353,354,356,357,358,359,366,367,369,371,372,373,374,375,376,377,378,380,382,383,385,387,388,390,391,393,394,397,400,401,404,406,413,415,417,419,431,432,435,436,438,442,443,446,447,448,450,451,454,458,465,466,469,471,473,474,476,477,479,483,485,486,488,489,490,491,492,496,499,500,503,505,507,508,517,520,521,522,524,525,528,531,539,540,541,542,543,546,547,548,549,550,553,556,557,561,565,566,570,571,573,574,575,577,578,579,583,585,586,587,590,593,595,596,597,600,601,604,605,607,608,609,612,614,619,620,627,629,634,635,637,638,639,641,642,644,652,653,655,656,657,658,661,665,666,667,669,675,678,679,680,681,683,684,690,692,703,704,709,710,711,722,743,771,785,806,834 +0401_00457 10,11,12,13,15,19,179,180,186,187,256,258,284,285,286,287,333,334,340,342,345,346,347,352,353,356,357,366,367,371,372,375,385,391,392,406,417,431,435,442,447,471,491,517,521,525,541,549,553,557,565,567,571,574,575,579,583,585,595,596,600,604,605,609,615,616,619,620,635,638,641,642,656,660,661,665,667,669,678,679,680,681,689,690,697,698,699,709,710,711 +0401_00458 10,11,12,19,20,21,179,180,256,284,285,287,309,333,334,342,345,353,356,357,367,371,372,375,381,382,383,385,406,407,417,421,431,435,441,442,444,447,453,471,477,491,494,499,517,521,525,536,542,543,545,549,553,554,557,565,566,568,571,574,575,579,580,583,585,590,591,595,596,598,600,604,605,607,609,618,619,620,624,627,631,632,635,638,641,642,652,656,661,663,664,665,667,668,669,672,673,678,679,680,681,682,685,687,689,690,691,693,694,699,700,701,702,705,706,709,710,711,715,736,762,778,799,825 +0401_00459 10,11,12,15,19,20,179,180,256,284,285,286,287,300,333,334,341,345,347,352,353,356,357,367,371,372,375,377,378,381,385,394,406,417,421,431,435,438,441,442,444,447,450,453,465,471,491,494,503,517,521,525,536,546,547,549,550,553,554,557,565,571,574,575,579,580,583,585,593,595,596,598,600,601,604,605,608,609,615,619,620,624,634,635,638,641,642,644,656,661,665,666,667,669,672,673,678,679,680,681,684,685,689,690,692,693,696,699,704,705,708,709,710,711,717,780 +0401_00460 10,11,12,15,179,180,186,187,193,194,284,285,286,300,333,334,335,336,337,341,345,352,375,394,583,593,644,680,684,689,697,698,709,710,711,712,798,801 +0401_00461 10,11,12,15,19,144,149,150,179,180,256,284,285,286,287,300,333,334,336,341,345,352,353,356,357,371,372,375,377,378,385,391,393,394,417,421,431,435,438,440,442,444,447,450,452,465,471,491,496,503,517,521,525,536,546,547,550,553,557,565,571,579,580,583,585,586,593,596,598,600,601,604,608,609,614,619,629,634,635,641,644,646,657,658,661,665,666,669,678,679,680,684,685,686,689,693,697,698,705,709,710,711,713,759,822 +0401_00462 10,11,12,13,15,16,19,20,21,179,183,284,285,286,287,300,333,334,339,340,341,342,345,346,347,352,353,366,367,375,381,391,393,394,406,417,421,431,435,440,441,442,444,447,452,453,491,525,529,536,541,554,557,567,570,574,580,583,593,595,600,612,614,615,616,620,638,639,641,644,646,647,657,660,661,667,672,673,679,680,681,683,684,685,686,689,690,692,693,696,699,703,704,705,708 +0401_00463 10,11,12,19,20,21,22,179,182,284,285,287,309,333,340,342,345,347,348,353,367,368,381,406,407,564,568,572,583,611,615,618,638,640,662,663,664,680,681,682,690,691,701,702 +0401_00464 10,11,12,13,15,16,17,19,20,21,34,144,146,147,179,180,181,182,186,188,189,193,256,257,258,259,260,284,285,286,287,294,300,301,306,333,334,341,342,345,346,347,352,353,354,356,357,358,359,360,366,367,371,372,375,376,377,378,380,382,383,384,385,387,388,390,391,392,393,394,397,400,401,404,406,415,417,419,421,423,431,432,435,438,439,440,442,443,444,447,450,451,452,454,458,460,465,466,468,471,473,477,478,483,484,485,486,487,488,489,491,494,495,496,499,500,505,507,516,517,518,520,521,524,525,528,531,532,533,536,537,539,540,541,542,543,546,548,549,550,553,554,556,557,561,565,566,570,571,573,574,575,577,579,580,581,583,585,586,590,593,594,595,596,597,600,601,602,603,604,605,607,608,609,612,614,615,617,619,620,621,622,624,625,627,629,633,634,635,636,637,638,639,641,642,645,646,648,652,655,656,657,658,661,665,666,667,669,672,674,675,678,679,680,681,684,689,690,699,709,710,711,721,737,757,784,800,820 +0401_00465 10,11,12,13,15,19,179,180,186,187,214,220,256,258,284,285,286,287,333,334,342,345,346,347,352,353,356,357,366,367,371,372,375,382,383,385,391,392,406,417,431,435,442,447,471,477,491,499,517,521,525,541,542,543,549,553,557,565,566,571,574,575,579,583,585,590,595,596,600,604,605,607,609,614,615,619,620,621,627,633,635,638,641,642,652,656,661,665,667,669,678,679,680,681,689,690,697,698,699,700,709,710,711,713,756,757,819,820 +0401_00466 10,11,12,19,20,21,179,180,256,284,285,287,309,333,334,342,345,353,356,357,367,371,372,375,381,382,383,385,406,407,417,421,431,435,441,442,444,447,453,471,477,491,494,499,517,521,525,536,542,543,549,553,554,557,565,566,571,574,575,576,579,580,582,583,585,590,591,595,596,598,600,604,605,607,609,618,619,620,624,626,627,635,638,640,641,642,643,652,656,661,665,667,668,669,672,673,678,679,680,681,682,685,687,689,690,693,699,700,705,709,710,711,720,736,757,783,799,820 +0401_00467 10,11,19,20,21,179,182,284,285,287,309,333,340,342,345,347,348,353,367,368,381,406,407,564,568,572,583,615,618,638,640,662,663,664,680,681,682,690,691,702 +0401_00468 10,11,19,20,21,179,182,284,285,287,309,333,340,342,345,347,348,353,367,368,381,406,407,564,568,572,583,615,618,638,640,662,663,664,680,681,682,690,691,702 +0401_00469 10,11,19,20,21,179,182,284,285,287,309,333,340,342,345,347,348,353,367,368,381,406,407,564,568,572,583,615,618,638,640,662,663,664,680,681,682,690,691,702 +0401_00470 10,11,19,20,21,179,182,284,285,287,309,333,340,342,345,347,353,367,381,406,407,564,568,572,583,615,618,638,640,662,663,664,680,681,682,690,691,702 +0401_00471 10,11,19,20,21,179,182,284,285,287,309,333,340,342,345,347,348,353,367,368,381,406,407,564,568,572,583,615,618,638,640,662,663,664,680,681,682,690,691,702 +0401_00472 10,11,12,13,15,16,19,20,21,34,179,180,186,187,214,219,220,256,258,284,285,286,287,294,333,334,340,341,342,345,346,347,350,352,353,354,356,357,366,367,369,371,372,375,377,378,381,382,383,384,385,391,392,406,413,417,421,431,435,438,440,441,442,444,447,450,452,453,463,465,471,477,491,496,499,501,503,508,517,521,525,532,533,534,536,538,541,542,543,546,547,549,550,553,557,565,566,567,570,571,574,575,579,580,583,585,586,587,590,593,595,596,600,601,604,605,606,607,608,609,612,614,615,616,619,620,627,629,634,635,638,641,642,646,647,652,656,657,658,659,660,661,665,666,667,669,678,679,680,681,684,685,689,690,693,697,699,705,709,710,711,715,768,778,831 +0401_00473 10,11,12,15,16,17,19,20,179,180,181,182,186,188,189,193,256,257,258,259,260,284,285,286,287,300,333,334,341,345,352,353,356,357,358,359,360,371,372,375,376,377,378,379,380,382,385,387,388,389,390,391,393,394,397,400,401,404,417,419,421,431,432,435,438,439,440,442,443,444,447,450,451,452,454,465,471,473,483,485,486,488,489,491,494,495,496,500,503,505,507,520,521,524,525,528,531,536,537,539,540,546,547,548,550,553,554,556,557,561,565,570,571,573,577,578,579,581,583,585,586,593,594,596,597,600,601,602,603,604,608,609,612,614,619,622,625,629,634,635,637,641,646,648,651,655,657,658,661,665,666,669,674,675,678,679,680,684,689,697,709,710,711,713,717,738,756,771,780,801,819,834 +0401_00474 10,11,12,13,19,20,21,22,179,182,284,285,287,333,340,342,345,347,348,353,367,368,375,381,406,421,441,444,453,564,568,583,611,615,638,640,662,663,680,681,682,690,691,701,702 +0401_00475 10,11,12,19,20,179,180,256,284,285,287,309,333,334,345,353,356,357,371,372,381,385,407,417,418,421,428,431,435,441,442,444,447,453,461,471,491,517,521,525,553,557,565,571,579,583,585,596,600,604,609,619,635,641,661,665,669,678,679,680,689,709,710,711 +0401_00476 10,11,12,19,20,21,284,285,287,309,333,345,353,381,407,421,441,444,453,536,580,583,618,638,680,681,685,689,690,693,697,699,705 +0401_00477 10,11,12,13,15,16,19,20,21,179,180,186,187,256,258,284,285,286,287,333,334,335,336,342,345,346,352,353,356,357,366,367,371,372,375,382,383,385,391,392,406,417,420,430,431,435,442,447,471,477,491,499,517,521,525,541,542,543,545,549,553,557,565,566,568,569,571,574,575,579,583,585,590,593,595,596,600,604,605,607,608,609,614,619,620,627,631,635,638,641,642,652,656,657,661,663,665,667,669,677,678,679,680,681,684,689,690,692,697,698,699,700,703,709,710,711,712,713,715,736,762,778,799,825 +0401_00478 10,11,12,15,19,20,21,284,285,286,287,333,340,342,345,346,347,352,353,366,367,375,381,391,392,406,421,441,444,453,536,541,567,580,582,583,593,614,615,616,638,640,643,660,680,681,683,685,686,689,690,693,697,699,705 +0401_00479 10,11,12,15,19,20,144,146,147,179,180,256,257,258,284,285,286,287,300,309,333,334,341,345,346,352,353,356,357,358,359,366,371,372,373,374,377,378,381,385,386,387,388,391,393,394,397,400,401,404,407,417,419,421,431,432,435,436,438,441,442,443,444,446,447,448,450,453,454,465,471,473,483,491,492,496,503,507,517,521,522,524,525,528,529,531,536,539,540,541,546,547,550,553,556,557,565,571,577,578,579,580,583,585,586,593,596,600,601,604,608,609,614,618,619,629,634,635,638,641,644,657,658,661,665,666,669,678,679,680,681,684,685,689,690,692,693,696,697,698,699,700,703,705,709,710,711,713,759,822 +0401_00480 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10,11,12,13,15,16,19,20,21,144,146,147,179,180,284,285,286,287,300,309,333,334,336,339,341,345,346,347,352,353,366,367,375,381,391,392,393,394,406,407,421,440,441,444,452,453,529,536,537,541,567,570,580,583,593,603,612,614,615,616,618,638,644,646,647,657,660,680,681,684,685,689,690,692,693,696,697,699,703,704,705,708,709,710,711,822 +0401_00485 10,11,12,13,19,20,144,145,179,180,183,186,187,193,256,284,285,287,309,333,334,335,336,340,342,345,347,353,356,357,367,371,372,375,382,383,385,407,417,431,435,442,447,471,491,499,517,521,525,542,543,549,553,557,565,568,571,572,574,575,579,583,585,591,596,600,604,607,609,618,619,620,635,638,641,642,652,656,661,664,665,668,669,678,679,680,681,689,690,691,697,698,699,700,709,710,711,712,713,715,736,756,777,778,798,799,819,841,861,862,867 +0401_00486 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10,11,12,13,15,19,179,180,181,182,186,187,193,256,284,285,286,287,309,333,334,336,338,342,345,346,352,353,356,357,366,371,372,385,391,392,407,417,431,435,442,447,471,491,517,521,525,541,549,553,557,565,571,574,575,579,583,585,593,596,600,604,609,614,618,619,620,635,638,639,641,642,656,657,661,665,668,669,678,679,680,681,684,689,690,697,698,699,709,710,711,713 +0401_00489 10,11,12,13,15,16,179,180,186,187,214,219,220,256,258,284,285,286,333,334,341,345,346,352,356,357,366,371,372,375,377,378,385,391,392,417,431,435,438,442,447,450,465,471,491,496,503,517,521,525,541,546,547,550,553,557,565,571,578,579,583,585,586,593,594,596,600,601,604,608,609,614,619,629,634,635,641,657,658,661,665,666,669,678,679,680,684,689,697,698,709,710,711,759,822 +0401_00490 10,11,12,13,14,15,19,20,21,22,179,182,186,189,284,285,286,287,309,333,334,336,338,339,340,341,342,345,346,347,348,352,353,366,367,368,375,381,391,392,406,407,421,433,441,444,453,536,541,564,567,568,572,580,582,583,593,611,614,615,618,638,639,640,643,660,662,663,664,680,681,682,685,687,689,690,691,693,694,697,698,699,700,701,702,705,706,709,710,711 +0401_00491 10,11,12,19,20,21,284,285,287,333,334,336,342,345,347,353,367,375,381,406,421,433,441,444,453,463,536,538,580,582,589,606,615,638,643,682,687,688,709 +0401_00492 10,11,12,19,20,284,285,287,309,333,345,353,375,381,407,421,441,444,453,536,580,583,618,638,680,681,685,689,690,693,697,699,705 +0401_00493 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10,11,12,13,15,179,180,186,187,214,218,256,258,284,285,286,333,334,345,346,352,356,357,366,371,372,375,385,391,392,417,431,435,442,447,471,491,517,521,525,541,553,557,565,571,579,583,585,596,600,604,609,614,619,635,641,661,665,669,678,679,680,689,697,698,709,710,711,713,756,819 +0401_00496 10,11,12,13,19,20,21,144,145,179,180,183,186,187,193,284,285,287,309,333,334,335,336,338,342,345,347,353,367,375,407,417,421,431,433,435,442,444,447,463,491,525,536,538,554,557,572,580,583,600,618,638,640,641,661,672,679,680,681,685,687,689,690,693,695,697,698,699,700,705,707,709,710,711,712,713,777,798,819,840,841,861,862 +0401_00497 10,11,12,19,20,179,180,256,284,285,287,309,333,334,345,353,356,357,371,372,381,385,407,417,421,431,435,441,442,444,447,453,471,491,517,521,525,553,554,557,565,571,574,579,583,585,596,600,604,609,619,620,635,641,661,665,668,669,672,673,678,679,680,689,709,710,711 +0401_00498 10,11,12,15,19,20,144,146,147,179,180,256,257,258,284,285,286,287,300,309,333,334,341,345,346,352,353,356,357,358,359,366,371,372,373,374,377,378,381,385,386,387,388,391,393,394,397,400,401,404,407,417,419,421,431,432,435,436,438,441,442,443,444,446,447,448,450,453,454,465,471,473,483,491,492,496,503,507,517,521,522,524,525,528,529,531,536,539,540,541,546,547,550,553,556,557,565,571,577,578,579,580,583,585,586,593,596,600,601,604,608,609,614,618,619,629,634,635,638,641,644,657,658,661,665,666,669,678,679,680,681,684,685,689,690,693,697,698,699,700,705,709,710,711,713,759,822 +0401_00499 10,11,19,20,284,285,287,309,333,334,336,342,345,353,375,381,407,421,433,441,444,453,463,536,538,580,618,638,709 +0401_00500 10,11,12,19,20,21,284,285,287,309,333,345,353,381,407,421,441,444,453,536,580,583,618,638,680,681,685,689,690,693,697,699,705 +0401_00501 10,11,12,13,15,19,20,21,34,144,145,179,180,186,187,193,194,284,285,286,287,294,300,309,333,334,335,336,340,342,345,346,347,350,352,353,354,366,367,369,375,391,393,394,407,409,415,421,440,444,452,458,459,460,466,529,536,541,572,580,583,593,614,618,638,644,646,647,657,680,681,684,685,689,690,691,693,697,698,699,700,702,705,709,710,711,712,713,777,778,798,799,819,820,840,861 +0401_00502 10,11,12,13,19,20,21,144,145,179,180,183,186,187,193,284,285,287,309,333,334,335,336,338,340,342,345,347,353,367,375,407,417,421,431,433,435,442,444,447,463,491,525,536,538,554,557,572,580,583,600,618,638,640,641,661,672,679,680,681,682,685,689,690,693,694,697,698,699,700,705,706,709,710,711,712,713,777,778,798,799,819,820,840,841,861,862 +0401_00503 10,11,12,19,20,179,180,256,284,285,287,333,334,342,345,347,353,356,357,367,371,372,375,382,383,385,406,417,421,431,435,437,442,444,447,449,471,477,491,499,517,521,525,542,543,549,553,554,557,565,566,571,574,575,579,583,585,590,595,596,600,604,605,607,609,619,620,627,635,638,641,642,652,656,661,665,667,669,672,673,678,679,680,681,689,690,699,709,710,711,757,820 +0401_00504 10,11,12,19,20,284,285,287,309,333,345,347,353,367,381,407,421,441,444,453,536,572,580,583,618,638,680,681,685,689,690,693,697,699,705 +0401_00505 10,11,12,15,16,19,20,144,146,147,179,180,256,257,258,284,285,286,287,333,334,339,341,345,346,347,352,353,356,357,358,359,366,367,371,372,373,374,375,376,377,380,381,385,388,390,391,392,397,398,404,406,417,419,421,431,432,435,436,438,441,442,443,444,446,447,448,450,451,453,454,462,465,471,473,483,485,486,488,491,492,494,495,496,500,503,505,507,517,520,521,522,524,525,536,537,539,540,541,546,547,548,549,550,553,554,557,561,565,567,570,571,573,574,579,581,583,585,586,593,595,596,597,600,603,604,605,608,609,612,614,615,616,619,625,629,634,635,637,639,641,655,657,658,660,661,665,667,669,673,674,675,678,679,680,684,689,697,709,710,711 +0401_00506 10,11,12,15,16,19,20,34,179,180,256,284,285,286,287,294,300,306,333,334,345,346,352,354,356,357,366,371,372,375,376,384,385,391,393,394,415,417,421,431,435,442,447,452,458,460,466,471,484,491,517,521,525,529,532,533,541,553,557,561,565,571,579,583,585,593,596,600,604,609,614,619,635,641,644,646,647,655,661,665,669,678,679,680,689,709,710,711,716,779 +0401_00507 10,11,12,13,15,16,34,35,179,180,181,182,184,185,186,187,193,200,256,258,284,285,286,294,333,339,341,345,346,352,354,356,366,369,371,372,375,377,378,384,385,391,392,413,417,435,438,442,447,450,465,471,491,496,501,503,508,517,521,525,532,533,534,541,546,547,550,553,557,565,571,578,579,583,585,586,587,593,594,596,600,601,604,608,609,614,619,629,630,634,635,641,657,658,659,661,665,666,669,678,679,680,684,689,725,747,768,788,810,831 +0401_00508 10,11,12,13,15,19,20,21,284,285,286,287,333,340,342,345,346,347,352,353,366,367,375,381,391,392,406,421,441,444,453,536,541,567,580,582,583,593,614,615,616,638,640,643,660,680,681,683,685,686,689,690,693,697,699,705 +0401_00509 10,11,12,15,19,20,144,146,147,179,180,256,257,258,284,285,286,287,300,333,334,341,345,346,347,352,353,356,357,358,359,366,367,371,372,373,374,375,377,378,381,385,386,387,388,391,393,394,397,400,401,404,406,417,419,421,431,432,435,436,438,441,442,443,444,446,447,448,450,453,454,465,471,473,483,491,492,496,503,507,517,521,522,524,525,528,529,531,536,539,540,541,546,547,550,553,556,557,565,571,577,578,579,580,583,585,586,593,596,598,600,601,604,608,609,614,615,619,629,634,635,638,641,642,644,656,657,658,661,665,666,669,678,679,680,681,683,684,685,686,689,690,692,693,696,697,698,699,703,704,705,708,709,710,711,713,759,822 +0401_00510 10,11,12,19,20,284,285,287,309,333,340,342,345,347,353,367,375,381,407,421,441,444,453,463,536,538,568,572,580,583,618,638,664,680,681,685,689,690,693,697,699,705 +0401_00511 10,11,12,15,19,20,284,285,286,287,300,309,333,345,346,352,353,366,375,381,391,393,394,407,421,440,441,444,452,453,529,536,537,541,567,580,583,593,603,614,644,646,647,657,660,680,684,685,689,693,697,705 +0401_00512 10,11,12,19,20,179,180,256,284,285,287,309,333,334,336,345,353,356,357,371,372,375,381,385,407,417,421,431,435,441,442,444,447,453,471,491,517,521,525,536,553,557,565,571,579,580,583,585,596,598,600,604,609,618,619,635,638,641,642,656,661,665,669,678,679,680,681,685,689,690,693,697,698,699,705,709,710,711,713 +0401_00513 10,11,12,19,20,179,180,256,284,285,287,309,333,334,342,345,347,353,356,357,367,371,372,375,381,382,383,385,406,407,417,421,431,435,441,442,444,447,453,471,491,494,499,517,521,525,536,542,543,549,553,554,557,565,571,574,575,579,580,583,585,591,595,596,598,600,604,605,607,609,615,618,619,620,624,635,638,641,642,652,656,661,665,667,668,669,672,673,678,679,680,681,685,689,690,691,693,694,699,701,702,705,706,709,710,711,715,778 +0401_00514 10,11,12,13,15,16,19,20,21,179,180,184,185,186,256,284,285,286,287,300,302,333,334,336,341,345,352,353,356,357,367,371,372,375,377,378,381,385,391,393,394,396,402,406,417,421,424,431,435,438,441,442,444,447,450,453,455,456,465,471,491,503,515,517,521,525,536,546,547,550,553,554,557,559,565,571,574,579,580,583,585,593,595,596,600,601,604,608,609,619,620,634,635,638,641,644,657,661,665,666,667,669,672,674,678,679,680,681,684,685,689,690,691,692,693,694,695,696,697,698,699,701,704,705,708,709,710,711,713,759,822 +0401_00515 10,11,12,13,19,20,21,144,145,179,180,183,186,187,193,284,285,287,309,333,334,335,336,340,342,345,347,353,367,375,407,417,421,431,433,435,442,444,447,463,491,525,536,538,554,557,572,580,583,600,618,638,641,661,672,679,680,681,685,689,690,693,694,697,698,699,700,705,706,709,710,711,712,713,777,778,798,799,819,820,840,861 +0401_00516 10,11,12,13,19,20,21,144,145,179,180,183,186,187,193,284,285,287,309,333,334,335,336,338,342,345,347,353,367,375,407,417,421,431,433,435,442,444,447,463,491,525,536,538,554,557,572,580,583,600,618,638,640,641,661,672,679,680,681,685,689,690,693,697,698,699,700,705,709,710,711,712,713,777,798,819,840,841,861,862 +0401_00517 10,11,12,13,19,20,21,144,145,179,180,183,186,187,193,284,285,287,309,333,334,335,336,338,340,342,345,347,353,367,375,381,406,407,417,421,431,433,435,441,442,444,447,453,463,491,525,536,538,554,557,572,580,583,600,606,615,618,638,640,641,661,672,679,680,681,682,685,689,690,693,694,697,698,699,700,705,706,709,710,711,712,713,777,778,798,799,819,820,840,841,861,862 +0401_00518 10,11,12,19,20,179,180,256,284,285,287,309,333,334,342,345,353,356,357,371,372,375,381,382,383,385,407,417,421,431,435,441,442,444,447,453,471,491,494,499,517,521,525,536,542,549,553,554,557,565,571,574,575,576,579,580,582,583,585,591,596,598,600,604,607,609,618,619,620,624,626,635,638,640,641,642,643,652,656,661,665,668,669,672,673,678,679,680,681,685,689,690,693,698,699,705,709,710,711,735,757,798,820 +0401_00519 10,11,12,13,19,20,21,179,180,182,186,187,193,256,257,258,260,284,285,287,309,333,334,342,345,347,353,356,357,367,371,372,375,382,383,385,386,406,407,410,417,421,431,433,435,437,442,444,447,449,471,477,491,494,499,517,521,525,536,542,543,549,553,554,557,565,566,571,574,575,576,579,580,582,583,585,589,590,591,595,596,598,600,604,605,607,609,615,618,619,620,621,624,626,627,633,635,638,640,641,642,643,652,654,656,661,665,667,668,669,672,673,678,679,680,681,685,689,690,691,693,694,697,698,699,700,701,702,705,706,709,710,711,713,715,741,757,778,804,820 +0401_00520 10,11,12,19,20,21,179,180,186,187,256,258,284,285,287,333,334,342,345,353,356,357,371,372,375,381,382,383,385,386,406,417,421,431,435,441,442,444,447,453,471,477,491,499,517,521,525,542,543,549,553,557,565,566,571,574,575,579,583,585,590,595,596,600,604,605,607,609,615,619,620,621,623,627,633,635,638,641,642,652,656,661,665,667,669,678,679,680,681,682,689,690,697,698,699,700,709,710,711,713,714,720,735,736,756,757,777,783,798,799,819,820 +0401_00521 10,11,12,13,19,20,179,180,186,187,256,258,284,285,287,309,333,334,336,342,345,353,356,357,371,372,375,381,385,407,417,421,431,433,435,441,442,444,447,453,471,491,494,517,521,525,536,553,554,557,565,571,579,580,583,585,596,598,600,604,609,618,619,624,635,638,641,642,656,661,665,669,672,673,678,679,680,681,685,689,690,693,697,698,699,700,705,709,710,711,713,735,798 +0401_00522 10,11,12,13,19,20,21,144,145,179,180,186,187,193,194,284,285,287,309,333,334,335,336,340,342,345,347,353,367,375,381,407,421,441,444,453,536,572,580,583,618,638,680,681,685,689,690,691,693,697,698,699,700,702,705,709,710,711,712,713,777,778,798,799,819,820,840,861 +0401_00523 10,11,12,13,15,19,179,180,186,187,193,194,256,258,260,284,285,286,287,333,334,342,345,346,347,352,353,356,357,366,367,371,372,375,382,383,385,391,392,406,417,431,435,442,447,471,477,491,499,517,521,525,541,542,543,549,553,557,565,566,567,571,574,575,579,583,585,590,595,596,600,604,605,607,609,615,616,619,620,621,627,633,635,638,641,642,652,656,660,661,665,667,669,678,679,680,681,689,690,697,698,699,709,710,711,715,778 +0401_00524 10,11,12,13,15,19,20,21,284,285,286,287,333,340,342,345,346,347,352,353,366,367,375,381,391,392,406,421,441,444,453,536,541,567,580,582,583,593,614,615,616,638,640,643,660,680,681,683,685,686,689,690,693,697,699,705 +0401_00525 10,11,12,19,20,179,180,256,284,285,287,309,333,334,345,353,356,357,371,372,381,385,407,417,421,431,435,441,442,444,447,453,471,491,517,521,525,536,553,557,565,571,579,580,583,585,596,600,604,609,618,619,635,638,641,661,665,669,678,679,680,681,685,689,690,693,697,698,699,705,709,710,711 +0401_00526 10,11,12,13,15,19,20,284,285,286,287,300,309,333,339,340,341,342,345,346,347,352,353,366,367,375,394,407,529,567,572,583,593,618,638,640,644,680,681,684,689,690,697,699 +0401_00527 10,11,12,19,20,284,285,287,309,333,345,347,353,367,381,407,421,441,444,453,536,572,580,583,618,638,680,681,685,689,690,693,697,699,705 +0401_00528 10,11,12,13,15,16,17,19,20,144,146,147,179,180,186,187,256,257,258,260,284,285,286,287,300,301,309,333,334,336,339,341,345,346,352,353,356,357,359,360,366,371,372,375,376,380,381,385,390,391,392,399,407,417,419,421,423,431,435,439,440,441,442,443,444,447,451,452,453,465,471,487,491,516,517,518,521,523,525,531,536,537,539,541,550,553,556,557,565,567,571,577,579,580,583,585,593,596,600,603,604,608,609,614,618,619,629,634,635,638,641,646,647,657,660,661,665,669,678,679,680,684,685,689,697,698,709,710,711,713,714,756,777,819 +0401_00529 10,11,12,13,19,20,144,145,147,151,179,180,183,186,190,193,284,285,287,333,334,335,336,338,342,345,353,375,381,406,417,421,431,433,435,441,442,444,447,453,491,517,525,536,554,557,565,580,583,600,615,638,641,661,665,672,679,680,681,685,687,689,690,693,697,698,699,700,705,709,710,711,712,713,777,798,819,840,841,861,862 +0401_00530 10,11,12,13,14,15,16,17,19,20,21,22,144,146,147,149,150,151,153,154,156,157,158,165,256,257,258,259,260,261,284,285,286,287,300,309,333,334,341,345,352,353,356,357,358,359,371,372,375,377,378,381,385,387,388,391,393,394,397,400,401,404,407,417,419,421,431,432,435,438,441,442,443,444,447,450,453,454,465,471,473,483,491,496,503,507,521,524,525,528,531,536,539,540,546,547,550,553,556,557,565,571,578,579,580,583,585,586,593,594,596,601,602,604,608,609,614,618,619,622,629,634,635,638,641,644,657,658,661,665,666,669,678,679,680,681,684,685,689,690,692,693,696,697,698,699,700,703,704,705,708,709,710,711,713 +0401_00531 10,11,12,19,20,284,285,287,309,333,334,336,345,353,375,381,407,421,441,444,453,536,580,583,618,638,680,681,685,689,709,710,711 +0401_00532 1,2,10,11,12,19,20,284,285,287,309,333,345,353,375,381,407,421,441,444,453,536,580,583,618,638,680,681,685,689,690,693,697,699,705 +0401_00533 10,11,12,13,15,19,20,21,144,145,179,180,186,187,193,194,284,285,286,287,300,309,333,334,335,336,340,342,345,346,347,352,353,366,367,375,381,391,393,394,407,421,440,441,444,452,453,529,536,537,541,567,572,580,583,593,603,614,618,638,644,646,647,657,660,680,681,684,685,689,690,691,693,697,698,699,700,702,705,709,710,711,712,713,777,778,798,799,819,820,840,861 diff --git a/processed_data/0401/0401_gradient.tsv b/processed_data/0401/0401_gradient.tsv new file mode 100644 index 000000000..88e608a98 --- /dev/null +++ b/processed_data/0401/0401_gradient.tsv @@ -0,0 +1,5 @@ +t [min] flow rate [ml/min] A [%] B [%] +0 0.28 99.5 0.5 +4 0.28 30 70 +4.5 0.28 2 98 +5.4 0.28 2 98 diff --git a/processed_data/0401/0401_info.tsv b/processed_data/0401/0401_info.tsv new file mode 100644 index 000000000..305331d09 --- /dev/null +++ b/processed_data/0401/0401_info.tsv @@ -0,0 +1,2 @@ +id url source comment authors name missing information mail +0401 10.1038/s41586-021-03707-9 Submitted by Fangyuan Sun Shuo Han, Will Van Treuren, Curt R. Fischer, Bryan D. Merrill, Brian C. DeFelice, Juan M. Sanchez, Steven K. Higginbottom, Leah Guthrie, Lalla A. Fall, Dylan Dodd, Michael A. Fischbach & Justin L. Sonnenburg ROASMI_80 diff --git a/processed_data/0401/0401_metadata.tsv b/processed_data/0401/0401_metadata.tsv new file mode 100644 index 000000000..01a19d26b --- /dev/null +++ b/processed_data/0401/0401_metadata.tsv @@ -0,0 +1,2 @@ +id column.name column.usp.code column.length column.id column.particle.size column.temperature column.flowrate column.t0 eluent.A.h2o eluent.A.meoh eluent.A.acn eluent.A.iproh eluent.A.acetone eluent.A.hex eluent.A.chcl3 eluent.A.ch2cl2 eluent.A.hept eluent.A.formic eluent.A.formic.unit eluent.A.acetic eluent.A.acetic.unit eluent.A.trifluoroacetic eluent.A.trifluoroacetic.unit eluent.A.phosphor eluent.A.phosphor.unit eluent.A.nh4ac eluent.A.nh4ac.unit eluent.A.nh4form eluent.A.nh4form.unit eluent.A.nh4carb eluent.A.nh4carb.unit eluent.A.nh4bicarb eluent.A.nh4bicarb.unit eluent.A.nh4f eluent.A.nh4f.unit eluent.A.nh4oh eluent.A.nh4oh.unit eluent.A.trieth eluent.A.trieth.unit eluent.A.triprop eluent.A.triprop.unit eluent.A.tribut eluent.A.tribut.unit eluent.A.nndimethylhex eluent.A.nndimethylhex.unit eluent.A.medronic eluent.A.medronic.unit eluent.A.pH eluent.B.h2o eluent.B.meoh eluent.B.acn eluent.B.iproh eluent.B.acetone eluent.B.hex eluent.B.chcl3 eluent.B.ch2cl2 eluent.B.hept eluent.B.formic eluent.B.formic.unit eluent.B.acetic eluent.B.acetic.unit eluent.B.trifluoroacetic eluent.B.trifluoroacetic.unit eluent.B.phosphor eluent.B.phosphor.unit eluent.B.nh4ac eluent.B.nh4ac.unit eluent.B.nh4form eluent.B.nh4form.unit eluent.B.nh4carb eluent.B.nh4carb.unit eluent.B.nh4bicarb eluent.B.nh4bicarb.unit eluent.B.nh4f eluent.B.nh4f.unit eluent.B.nh4oh eluent.B.nh4oh.unit eluent.B.trieth eluent.B.trieth.unit eluent.B.triprop eluent.B.triprop.unit eluent.B.tribut eluent.B.tribut.unit eluent.B.nndimethylhex eluent.B.nndimethylhex.unit eluent.B.medronic eluent.B.medronic.unit eluent.B.pH eluent.C.h2o eluent.C.meoh eluent.C.acn eluent.C.iproh eluent.C.acetone eluent.C.hex eluent.C.chcl3 eluent.C.ch2cl2 eluent.C.hept eluent.C.formic eluent.C.formic.unit eluent.C.acetic eluent.C.acetic.unit eluent.C.trifluoroacetic eluent.C.trifluoroacetic.unit eluent.C.phosphor eluent.C.phosphor.unit eluent.C.nh4ac eluent.C.nh4ac.unit eluent.C.nh4form eluent.C.nh4form.unit eluent.C.nh4carb eluent.C.nh4carb.unit eluent.C.nh4bicarb eluent.C.nh4bicarb.unit eluent.C.nh4f eluent.C.nh4f.unit eluent.C.nh4oh eluent.C.nh4oh.unit eluent.C.trieth eluent.C.trieth.unit eluent.C.triprop eluent.C.triprop.unit eluent.C.tribut eluent.C.tribut.unit eluent.C.nndimethylhex eluent.C.nndimethylhex.unit eluent.C.medronic eluent.C.medronic.unit eluent.C.pH eluent.D.h2o eluent.D.meoh eluent.D.acn eluent.D.iproh eluent.D.acetone eluent.D.hex eluent.D.chcl3 eluent.D.ch2cl2 eluent.D.hept eluent.D.formic eluent.D.formic.unit eluent.D.acetic eluent.D.acetic.unit eluent.D.trifluoroacetic eluent.D.trifluoroacetic.unit eluent.D.phosphor eluent.D.phosphor.unit eluent.D.nh4ac eluent.D.nh4ac.unit eluent.D.nh4form eluent.D.nh4form.unit eluent.D.nh4carb eluent.D.nh4carb.unit eluent.D.nh4bicarb eluent.D.nh4bicarb.unit eluent.D.nh4f eluent.D.nh4f.unit eluent.D.nh4oh eluent.D.nh4oh.unit eluent.D.trieth eluent.D.trieth.unit eluent.D.triprop eluent.D.triprop.unit eluent.D.tribut eluent.D.tribut.unit eluent.D.nndimethylhex eluent.D.nndimethylhex.unit eluent.D.medronic eluent.D.medronic.unit eluent.D.pH gradient.start.A gradient.start.B gradient.start.C gradient.start.D gradient.end.A gradient.end.B gradient.end.C gradient.end.D +0401 Waters ACQUITY UPLC BEH C18 L1 100 2.1 1.7 40 0.35 0.63 100 0 0 0 0 0 0 0 0 0.1 % 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 100 0 0 0 0 0 0 0 0.1 % 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 99.5 0.5 0 0 2 98 0 0 diff --git a/processed_data/0401/0401_report_canonical.pdf b/processed_data/0401/0401_report_canonical.pdf new file mode 100644 index 000000000..641bb9f4f Binary files /dev/null and b/processed_data/0401/0401_report_canonical.pdf differ diff --git a/processed_data/0401/0401_report_isomeric.pdf b/processed_data/0401/0401_report_isomeric.pdf new file mode 100644 index 000000000..295b158fb Binary files /dev/null and b/processed_data/0401/0401_report_isomeric.pdf differ diff --git a/processed_data/0401/0401_rtdata_canonical_success.tsv b/processed_data/0401/0401_rtdata_canonical_success.tsv new file mode 100644 index 000000000..50b419c22 --- /dev/null +++ b/processed_data/0401/0401_rtdata_canonical_success.tsv @@ -0,0 +1,534 @@ +id name formula rt smiles.std inchi.std inchikey.std classyfire.kingdom classyfire.superclass classyfire.class classyfire.subclass classyfire.level5 classyfire.level6 comment +0401_00001 C10H26N4 0.581 C(CCNCCCN)CNCCCN InChI=1S/C10H26N4/c11-5-3-9-13-7-1-2-8-14-10-4-6-12/h13-14H,1-12H2 PFNFFQXMRSDOHW-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic nitrogen compounds (CHEMONTID:0004707) Organonitrogen compounds (CHEMONTID:0000278) Amines (CHEMONTID:0002449) Secondary amines (CHEMONTID:0002451) Dialkylamines (CHEMONTID:0002228) +0401_00002 C6H17N3 0.586 C(CN)CNCCCN InChI=1S/C6H17N3/c7-3-1-5-9-6-2-4-8/h9H,1-8H2 OTBHHUPVCYLGQO-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic nitrogen compounds (CHEMONTID:0004707) Organonitrogen compounds (CHEMONTID:0000278) Amines (CHEMONTID:0002449) Secondary amines (CHEMONTID:0002451) Dialkylamines (CHEMONTID:0002228) +0401_00003 C7H19N3 0.588 C(CCNCCCN)CN InChI=1S/C7H19N3/c8-4-1-2-6-10-7-3-5-9/h10H,1-9H2 ATHGHQPFGPMSJY-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic nitrogen compounds (CHEMONTID:0004707) Organonitrogen compounds (CHEMONTID:0000278) Amines (CHEMONTID:0002449) Secondary amines (CHEMONTID:0002451) Dialkylamines (CHEMONTID:0002228) +0401_00004 C12H28N4O 0.596 CC(=O)NCCCNCCCCNCCCN InChI=1S/C12H28N4O/c1-12(17)16-11-5-10-15-8-3-2-7-14-9-4-6-13/h14-15H,2-11,13H2,1H3,(H,16,17) GUNURVWAJRRUAV-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Carboxylic acid derivatives (CHEMONTID:0001093) Carboxylic acid amides (CHEMONTID:0000475) Acetamides (CHEMONTID:0003922) +0401_00005 C4H12N2 0.606 C(CCN)CN InChI=1S/C4H12N2/c5-3-1-2-4-6/h1-6H2 KIDHWZJUCRJVML-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic nitrogen compounds (CHEMONTID:0004707) Organonitrogen compounds (CHEMONTID:0000278) Amines (CHEMONTID:0002449) Primary amines (CHEMONTID:0002450) Monoalkylamines (CHEMONTID:0000469) +0401_00006 C5H14N2 0.613 C(CCN)CCN InChI=1S/C5H14N2/c6-4-2-1-3-5-7/h1-7H2 VHRGRCVQAFMJIZ-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic nitrogen compounds (CHEMONTID:0004707) Organonitrogen compounds (CHEMONTID:0000278) Amines (CHEMONTID:0002449) Primary amines (CHEMONTID:0002450) Monoalkylamines (CHEMONTID:0000469) +0401_00007 C3H10N2 0.613 C(CN)CN InChI=1S/C3H10N2/c4-2-1-3-5/h1-5H2 XFNJVJPLKCPIBV-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic nitrogen compounds (CHEMONTID:0004707) Organonitrogen compounds (CHEMONTID:0000278) Amines (CHEMONTID:0002449) Primary amines (CHEMONTID:0002450) Monoalkylamines (CHEMONTID:0000469) +0401_00008 C5H9N3 0.613 C1=C(NC=N1)CCN InChI=1S/C5H9N3/c6-2-1-5-3-7-4-8-5/h3-4H,1-2,6H2,(H,7,8) NTYJJOPFIAHURM-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic nitrogen compounds (CHEMONTID:0004707) Organonitrogen compounds (CHEMONTID:0000278) Amines (CHEMONTID:0002449) Primary amines (CHEMONTID:0002450) 2-arylethylamines (CHEMONTID:0004253) +0401_00009 C6H11N3O 0.62 C1=C(NC=N1)CC(CO)N InChI=1S/C6H11N3O/c7-5(3-10)1-6-2-8-4-9-6/h2,4-5,10H,1,3,7H2,(H,8,9) ZQISRDCJNBUVMM-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic nitrogen compounds (CHEMONTID:0004707) Organonitrogen compounds (CHEMONTID:0000278) Amines (CHEMONTID:0002449) Aralkylamines (CHEMONTID:0003899) NA (NA) +0401_00010 C6H11N3 0.621 CN1C=NC=C1CCN InChI=1S/C6H11N3/c1-9-5-8-4-6(9)2-3-7/h4-5H,2-3,7H2,1H3 CPAGZVLINCPJEH-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic nitrogen compounds (CHEMONTID:0004707) Organonitrogen compounds (CHEMONTID:0000278) Amines (CHEMONTID:0002449) Primary amines (CHEMONTID:0002450) 2-arylethylamines (CHEMONTID:0004253) +0401_00011 C5H14N4 0.628 C(CCN=C(N)N)CN InChI=1S/C5H14N4/c6-3-1-2-4-9-5(7)8/h1-4,6H2,(H4,7,8,9) QYPPJABKJHAVHS-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic nitrogen compounds (CHEMONTID:0004707) Organonitrogen compounds (CHEMONTID:0000278) Guanidines (CHEMONTID:0000375) NA (NA) NA (NA) +0401_00012 C6H14N2O3 0.649 C(CC(C(=O)O)N)C(CN)O InChI=1S/C6H14N2O3/c7-3-4(9)1-2-5(8)6(10)11/h4-5,9H,1-3,7-8H2,(H,10,11) YSMODUONRAFBET-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0401_00013 C6H14N2O3 0.649 C(CC(C(=O)O)N)C(CN)O InChI=1S/C6H14N2O3/c7-3-4(9)1-2-5(8)6(10)11/h4-5,9H,1-3,7-8H2,(H,10,11) YSMODUONRAFBET-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0401_00014 C6H14N2O2 0.65 C(CCN)CC(C(=O)O)N InChI=1S/C6H14N2O2/c7-4-2-1-3-5(8)6(9)10/h5H,1-4,7-8H2,(H,9,10) KDXKERNSBIXSRK-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0401_00015 C5H12N2O2 0.653 C(CC(C(=O)O)N)CN InChI=1S/C5H12N2O2/c6-3-1-2-4(7)5(8)9/h4H,1-3,6-7H2,(H,8,9) AHLPHDHHMVZTML-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0401_00016 C5H12N2O2 0.653 C(CC(C(=O)O)N)CN InChI=1S/C5H12N2O2/c6-3-1-2-4(7)5(8)9/h4H,1-3,6-7H2,(H,8,9) AHLPHDHHMVZTML-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0401_00017 C9H20N2O2 0.662 C[N+](C)(C)CCCCC(C(=O)[O-])N InChI=1S/C9H20N2O2/c1-11(2,3)7-5-4-6-8(10)9(12)13/h8H,4-7,10H2,1-3H3 MXNRLFUSFKVQSK-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0401_00018 C3H8N2O2 0.663 C(C(C(=O)O)N)N InChI=1S/C3H8N2O2/c4-1-2(5)3(6)7/h2H,1,4-5H2,(H,6,7) PECYZEOJVXMISF-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0401_00019 C6H9N3O2 0.668 C1=C(NC=N1)CC(C(=O)O)N InChI=1S/C6H9N3O2/c7-5(6(10)11)1-4-2-8-3-9-4/h2-3,5H,1,7H2,(H,8,9)(H,10,11) HNDVDQJCIGZPNO-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0401_00020 C9H14N4O3 0.673 C1=C(NC=N1)CC(C(=O)O)NC(=O)CCN InChI=1S/C9H14N4O3/c10-2-1-8(14)13-7(9(15)16)3-6-4-11-5-12-6/h4-5,7H,1-3,10H2,(H,11,12)(H,13,14)(H,15,16) CQOVPNPJLQNMDC-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Peptidomimetics (CHEMONTID:0001813) Hybrid peptides (CHEMONTID:0002010) NA (NA) NA (NA) +0401_00021 C7H11N3O2 0.676 CN1C=NC=C1CC(C(=O)O)N InChI=1S/C7H11N3O2/c1-10-4-9-3-5(10)2-6(8)7(11)12/h3-4,6H,2,8H2,1H3,(H,11,12) JDHILDINMRGULE-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0401_00022 C6H13NO5 0.676 C(C1C(C(C(C(O1)O)N)O)O)O InChI=1S/C6H13NO5/c7-3-5(10)4(9)2(1-8)12-6(3)11/h2-6,8-11H,1,7H2 MSWZFWKMSRAUBD-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbohydrates and carbohydrate conjugates (CHEMONTID:0000011) Monosaccharides (CHEMONTID:0001540) Hexoses (CHEMONTID:0001498) +0401_00023 C6H13NO5 0.676 C(C1C(C(C(C(O1)O)N)O)O)O InChI=1S/C6H13NO5/c7-3-5(10)4(9)2(1-8)12-6(3)11/h2-6,8-11H,1,7H2 MSWZFWKMSRAUBD-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbohydrates and carbohydrate conjugates (CHEMONTID:0000011) Monosaccharides (CHEMONTID:0001540) Hexoses (CHEMONTID:0001498) +0401_00024 C6H13NO5 0.676 C(C1C(C(C(C(O1)O)N)O)O)O InChI=1S/C6H13NO5/c7-3-5(10)4(9)2(1-8)12-6(3)11/h2-6,8-11H,1,7H2 MSWZFWKMSRAUBD-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds 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InChI=1S/C7H14N2O4/c8-4(6(10)11)2-1-3-5(9)7(12)13/h4-5H,1-3,8-9H2,(H,10,11)(H,12,13) GMKMEZVLHJARHF-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0401_00028 C5H10N2O3S 0.686 C(C(C(=O)NCC(=O)O)N)S InChI=1S/C5H10N2O3S/c6-3(2-11)5(10)7-1-4(8)9/h3,11H,1-2,6H2,(H,7,10)(H,8,9) ZUKPVRWZDMRIEO-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Peptides (CHEMONTID:0000348) Dipeptides (CHEMONTID:0004830) +0401_00029 C4H8N2O3 0.687 C(C(=O)NCC(=O)O)N InChI=1S/C4H8N2O3/c5-1-3(7)6-2-4(8)9/h1-2,5H2,(H,6,7)(H,8,9) YMAWOPBAYDPSLA-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Peptides (CHEMONTID:0000348) Dipeptides (CHEMONTID:0004830) +0401_00030 C7H16N4O2 0.69 C(CCN=C(N)N)CC(C(=O)O)N InChI=1S/C7H16N4O2/c8-5(6(12)13)3-1-2-4-11-7(9)10/h5H,1-4,8H2,(H,12,13)(H4,9,10,11) QUOGESRFPZDMMT-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0401_00031 C8H12N2O2 0.695 CC1=NC=C(C(=C1O)CN)CO InChI=1S/C8H12N2O2/c1-5-8(12)7(2-9)6(4-11)3-10-5/h3,11-12H,2,4,9H2,1H3 NHZMQXZHNVQTQA-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Pyridines and derivatives (CHEMONTID:0000089) Pyridoxamines (CHEMONTID:0001966) Pyridoxamine 5'-phosphates (CHEMONTID:0004259) NA (NA) +0401_00032 C7H14N2O4S 0.702 C(CSCC(C(=O)O)N)C(C(=O)O)N InChI=1S/C7H14N2O4S/c8-4(6(10)11)1-2-14-3-5(9)7(12)13/h4-5H,1-3,8-9H2,(H,10,11)(H,12,13) ILRYLPWNYFXEMH-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0401_00033 C6H14NO8P 0.703 C(C1C(C(C(C(O1)O)N)O)O)OP(=O)(O)O InChI=1S/C6H14NO8P/c7-3-5(9)4(8)2(15-6(3)10)1-14-16(11,12)13/h2-6,8-10H,1,7H2,(H2,11,12,13) XHMJOUIAFHJHBW-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbohydrates and carbohydrate conjugates (CHEMONTID:0000011) Monosaccharides (CHEMONTID:0001540) Hexoses (CHEMONTID:0001498) +0401_00034 C3H7NO3 0.705 C(C(C(=O)O)N)O InChI=1S/C3H7NO3/c4-2(1-5)3(6)7/h2,5H,1,4H2,(H,6,7) MTCFGRXMJLQNBG-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0401_00035 C5H14NO 0.705 C[N+](C)(C)CCO InChI=1S/C5H14NO/c1-6(2,3)4-5-7/h7H,4-5H2,1-3H3/q+1 OEYIOHPDSNJKLS-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic nitrogen compounds (CHEMONTID:0004707) Organonitrogen compounds (CHEMONTID:0000278) Quaternary ammonium salts (CHEMONTID:0000503) Cholines (CHEMONTID:0001012) NA (NA) +0401_00036 C7H15NO3 0.705888889 C[N+](C)(C)CC(CC(=O)[O-])O InChI=1S/C7H15NO3/c1-8(2,3)5-6(9)4-7(10)11/h6,9H,4-5H2,1-3H3 PHIQHXFUZVPYII-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic nitrogen compounds (CHEMONTID:0004707) Organonitrogen compounds (CHEMONTID:0000278) Quaternary ammonium salts (CHEMONTID:0000503) Carnitines (CHEMONTID:0001609) NA (NA) +0401_00037 C3H9NO 0.707 C[N+](C)(C)[O-] InChI=1S/C3H9NO/c1-4(2,3)5/h1-3H3 UYPYRKYUKCHHIB-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic nitrogen compounds (CHEMONTID:0004707) Organonitrogen compounds (CHEMONTID:0000278) Aminoxides (CHEMONTID:0003993) Trialkyl amine oxides (CHEMONTID:0004184) NA (NA) +0401_00038 C4H8N2O3 0.712 C(C(C(=O)O)N)C(=O)N InChI=1S/C4H8N2O3/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H2,6,7)(H,8,9) DCXYFEDJOCDNAF-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0401_00039 C5H12N2O3S 0.713 CS(=N)(=O)CCC(C(=O)O)N InChI=1S/C5H12N2O3S/c1-11(7,10)3-2-4(6)5(8)9/h4,7H,2-3,6H2,1H3,(H,8,9) SXTAYKAGBXMACB-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0401_00040 C2H8NO4P 0.717 C(COP(=O)(O)O)N InChI=1S/C2H8NO4P/c3-1-2-7-8(4,5)6/h1-3H2,(H2,4,5,6) SUHOOTKUPISOBE-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Organic phosphoric acids and derivatives (CHEMONTID:0000402) Phosphate esters (CHEMONTID:0000408) Phosphoethanolamines (CHEMONTID:0001266) NA (NA) +0401_00041 C6H12N2O4S2 0.717 C(C(C(=O)O)N)SSCC(C(=O)O)N InChI=1S/C6H12N2O4S2/c7-3(5(9)10)1-13-14-2-4(8)6(11)12/h3-4H,1-2,7-8H2,(H,9,10)(H,11,12) LEVWYRKDKASIDU-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0401_00042 C2H7NO3S 0.718 C(CS(=O)(=O)O)N InChI=1S/C2H7NO3S/c3-1-2-7(4,5)6/h1-3H2,(H,4,5,6) XOAAWQZATWQOTB-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Organic sulfonic acids and derivatives (CHEMONTID:0004434) Organosulfonic acids and derivatives (CHEMONTID:0000270) Organosulfonic acids (CHEMONTID:0001179) NA (NA) +0401_00043 C6H13NO6 0.718 C(C(C(C(C(C(=O)O)N)O)O)O)O InChI=1S/C6H13NO6/c7-3(6(12)13)5(11)4(10)2(9)1-8/h2-5,8-11H,1,7H2,(H,12,13) UFYKDFXCZBTLOO-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0401_00044 C3H7NO2 0.72 C(CN)C(=O)O InChI=1S/C3H7NO2/c4-2-1-3(5)6/h1-2,4H2,(H,5,6) UCMIRNVEIXFBKS-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Beta amino acids and derivatives (CHEMONTID:0001878) +0401_00045 C2H8NO3P 0.72 C(CP(=O)(O)O)N InChI=1S/C2H8NO3P/c3-1-2-7(4,5)6/h1-3H2,(H2,4,5,6) QQVDJLLNRSOCEL-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Organic phosphonic acids and derivatives (CHEMONTID:0000419) Organic phosphonic acids (CHEMONTID:0001302) NA (NA) NA (NA) +0401_00046 C3H7NO2 0.72 CNCC(=O)O InChI=1S/C3H7NO2/c1-4-2-3(5)6/h4H,2H2,1H3,(H,5,6) FSYKKLYZXJSNPZ-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0401_00047 C3H7NO2 0.72 CC(C(=O)O)N InChI=1S/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6) QNAYBMKLOCPYGJ-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0401_00048 C3H7NO2 0.72 CC(C(=O)O)N InChI=1S/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6) QNAYBMKLOCPYGJ-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0401_00049 C7H9N2O 0.72 C[N+]1=CC=CC(=C1)C(=O)N InChI=1S/C7H8N2O/c1-9-4-2-3-6(5-9)7(8)10/h2-5H,1H3,(H-,8,10)/p+1 LDHMAVIPBRSVRG-UHFFFAOYSA-O Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Pyridines and derivatives (CHEMONTID:0000089) Pyridinecarboxylic acids and derivatives (CHEMONTID:0001322) Pyridinecarboxamides (CHEMONTID:0001326) Nicotinamides (CHEMONTID:0002253) +0401_00050 C6H13NO8S 0.721 C(C1C(C(C(C(O1)O)N)O)O)OS(=O)(=O)O InChI=1S/C6H13NO8S/c7-3-5(9)4(8)2(15-6(3)10)1-14-16(11,12)13/h2-6,8-10H,1,7H2,(H,11,12,13) MTDHILKWIRSIHB-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbohydrates and carbohydrate conjugates (CHEMONTID:0000011) Monosaccharides (CHEMONTID:0001540) Monosaccharide sulfates (CHEMONTID:0003306) +0401_00051 C4H9NO2 0.722 C(CC(=O)O)CN InChI=1S/C4H9NO2/c5-3-1-2-4(6)7/h1-3,5H2,(H,6,7) BTCSSZJGUNDROE-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Gamma amino acids and derivatives (CHEMONTID:0001880) +0401_00052 C2H7N3 0.722 CN=C(N)N InChI=1S/C2H7N3/c1-5-2(3)4/h1H3,(H4,3,4,5) CHJJGSNFBQVOTG-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic nitrogen compounds (CHEMONTID:0004707) Organonitrogen compounds (CHEMONTID:0000278) Guanidines (CHEMONTID:0000375) NA (NA) NA (NA) +0401_00053 C7H15NO3 0.723 C[N+](C)(C)CC(CC(=O)[O-])O InChI=1S/C7H15NO3/c1-8(2,3)5-6(9)4-7(10)11/h6,9H,4-5H2,1-3H3 PHIQHXFUZVPYII-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic nitrogen compounds (CHEMONTID:0004707) Organonitrogen compounds (CHEMONTID:0000278) Quaternary ammonium salts (CHEMONTID:0000503) Carnitines (CHEMONTID:0001609) NA (NA) +0401_00054 C5H10N2O3 0.724 C(CC(=O)N)C(C(=O)O)N InChI=1S/C5H10N2O3/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H2,7,8)(H,9,10) ZDXPYRJPNDTMRX-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0401_00055 C4H7NO4 0.726 C(C(C(=O)O)N)C(=O)O InChI=1S/C4H7NO4/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H,6,7)(H,8,9) CKLJMWTZIZZHCS-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0401_00056 C4H7NO4 0.726 C(C(C(=O)O)N)C(=O)O InChI=1S/C4H7NO4/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H,6,7)(H,8,9) CKLJMWTZIZZHCS-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0401_00057 C3H7N3O2 0.732 C(C(=O)O)N=C(N)N InChI=1S/C3H7N3O2/c4-3(5)6-1-2(7)8/h1H2,(H,7,8)(H4,4,5,6) BPMFZUMJYQTVII-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0401_00058 C4H9NO3 0.732 CC(C(C(=O)O)N)O InChI=1S/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8) AYFVYJQAPQTCCC-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, 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+0401_00061 C5H9NO3 0.733 C(CC(=O)O)C(=O)CN InChI=1S/C5H9NO3/c6-3-4(7)1-2-5(8)9/h1-3,6H2,(H,8,9) ZGXJTSGNIOSYLO-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Delta amino acids and derivatives (CHEMONTID:0001879) +0401_00062 C5H9NO3 0.733 C1C(CNC1C(=O)O)O InChI=1S/C5H9NO3/c7-3-1-4(5(8)9)6-2-3/h3-4,6-7H,1-2H2,(H,8,9) PMMYEEVYMWASQN-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0401_00063 C5H9NO3 0.733 C1C(CNC1C(=O)O)O InChI=1S/C5H9NO3/c7-3-1-4(5(8)9)6-2-3/h3-4,6-7H,1-2H2,(H,8,9) PMMYEEVYMWASQN-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0401_00064 C5H9NO3 0.733 C1C(CNC1C(=O)O)O InChI=1S/C5H9NO3/c7-3-1-4(5(8)9)6-2-3/h3-4,6-7H,1-2H2,(H,8,9) PMMYEEVYMWASQN-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0401_00065 C5H9NO3 0.733 C1C(CNC1C(=O)O)O InChI=1S/C5H9NO3/c7-3-1-4(5(8)9)6-2-3/h3-4,6-7H,1-2H2,(H,8,9) PMMYEEVYMWASQN-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) 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(CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Diazines (CHEMONTID:0001346) Pyrimidines and pyrimidine derivatives (CHEMONTID:0000075) Pyrimidones (CHEMONTID:0000291) NA (NA) +0401_00069 C6H12O6 0.74 C1(C(C(C(C(C1O)O)O)O)O)O InChI=1S/C6H12O6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-12H CDAISMWEOUEBRE-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Alcohols and polyols (CHEMONTID:0000129) Secondary alcohols (CHEMONTID:0001661) Cyclohexanols (CHEMONTID:0002647) +0401_00070 C4H7N3O 0.74 CN1CC(=O)NC1=N InChI=1S/C4H7N3O/c1-7-2-3(8)6-4(7)5/h2H2,1H3,(H2,5,6,8) DDRJAANPRJIHGJ-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0401_00071 C6H12O6 0.74 C(C1C(C(C(C(O1)O)O)O)O)O InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2 WQZGKKKJIJFFOK-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbohydrates and carbohydrate conjugates (CHEMONTID:0000011) Monosaccharides (CHEMONTID:0001540) Hexoses (CHEMONTID:0001498) +0401_00072 C6H12O6 0.74 C1C(C(C(C(O1)(CO)O)O)O)O InChI=1S/C6H12O6/c7-2-6(11)5(10)4(9)3(8)1-12-6/h3-5,7-11H,1-2H2 LKDRXBCSQODPBY-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbohydrates and carbohydrate conjugates (CHEMONTID:0000011) Monosaccharides (CHEMONTID:0001540) NA (NA) +0401_00073 C6H12O6 0.74 C1C(C(C(C(O1)(CO)O)O)O)O InChI=1S/C6H12O6/c7-2-6(11)5(10)4(9)3(8)1-12-6/h3-5,7-11H,1-2H2 LKDRXBCSQODPBY-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen 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(CHEMONTID:0001287) +0401_00076 C4H9NO2 0.743 CN(C)CC(=O)O InChI=1S/C4H9NO2/c1-5(2)3-4(6)7/h3H2,1-2H3,(H,6,7) FFDGPVCHZBVARC-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0401_00077 C5H9NO4 0.745 C(CC(=O)O)C(C(=O)O)N InChI=1S/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10) WHUUTDBJXJRKMK-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0401_00078 C5H9NO4 0.745 CNC(CC(=O)O)C(=O)O InChI=1S/C5H9NO4/c1-6-3(5(9)10)2-4(7)8/h3,6H,2H2,1H3,(H,7,8)(H,9,10) 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(CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0401_00086 C3H7NO2S 0.756 C(C(C(=O)O)N)S InChI=1S/C3H7NO2S/c4-2(1-7)3(5)6/h2,7H,1,4H2,(H,5,6) XUJNEKJLAYXESH-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0401_00087 C6H14O6 0.756 C(C(C(C(C(CO)O)O)O)O)O InChI=1S/C6H14O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3-12H,1-2H2 FBPFZTCFMRRESA-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbohydrates and carbohydrate conjugates (CHEMONTID:0000011) Sugar alcohols (CHEMONTID:0002210) NA (NA) +0401_00088 C6H14O6 0.756 C(C(C(C(C(CO)O)O)O)O)O InChI=1S/C6H14O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3-12H,1-2H2 FBPFZTCFMRRESA-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbohydrates and carbohydrate conjugates (CHEMONTID:0000011) Sugar alcohols (CHEMONTID:0002210) NA (NA) +0401_00089 C3H7NO5S 0.758 C(C(C(=O)O)N)S(=O)(=O)O InChI=1S/C3H7NO5S/c4-2(3(5)6)1-10(7,8)9/h2H,1,4H2,(H,5,6)(H,7,8,9) XVOYSCVBGLVSOL-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0401_00090 C3H6O3 0.76 C(CO)C(=O)O InChI=1S/C3H6O3/c4-2-1-3(5)6/h4H,1-2H2,(H,5,6) ALRHLSYJTWAHJZ-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Hydroxy acids and derivatives (CHEMONTID:0000472) Beta hydroxy acids and derivatives (CHEMONTID:0001713) NA (NA) NA (NA) +0401_00091 C3H5NO4 0.761 C(C(=O)O)(C(=O)O)N InChI=1S/C3H5NO4/c4-1(2(5)6)3(7)8/h1H,4H2,(H,5,6)(H,7,8) JINBYESILADKFW-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0401_00092 C8H11NO3 0.761 C1=CC(=C(C=C1C(CN)O)O)O InChI=1S/C8H11NO3/c9-4-8(12)5-1-2-6(10)7(11)3-5/h1-3,8,10-12H,4,9H2 SFLSHLFXELFNJZ-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Phenols (CHEMONTID:0000134) Benzenediols (CHEMONTID:0001286) Catechols (CHEMONTID:0000135) NA (NA) +0401_00093 C4H8N4O4 0.765 C(C(=O)O)(NC(=O)N)NC(=O)N InChI=1S/C4H8N4O4/c5-3(11)7-1(2(9)10)8-4(6)12/h1H,(H,9,10)(H3,5,7,11)(H3,6,8,12) NUCLJNSWZCHRKL-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0401_00094 C5H12O5 0.766 C(C(C(C(CO)O)O)O)O InChI=1S/C5H12O5/c6-1-3(8)5(10)4(9)2-7/h3-10H,1-2H2 HEBKCHPVOIAQTA-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbohydrates and carbohydrate conjugates (CHEMONTID:0000011) Sugar alcohols (CHEMONTID:0002210) NA (NA) +0401_00095 C5H12O5 0.766 C(C(C(C(CO)O)O)O)O InChI=1S/C5H12O5/c6-1-3(8)5(10)4(9)2-7/h3-10H,1-2H2 HEBKCHPVOIAQTA-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbohydrates and carbohydrate conjugates (CHEMONTID:0000011) Sugar alcohols (CHEMONTID:0002210) NA (NA) +0401_00096 C5H12O5 0.766 C(C(C(C(CO)O)O)O)O InChI=1S/C5H12O5/c6-1-3(8)5(10)4(9)2-7/h3-10H,1-2H2 HEBKCHPVOIAQTA-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbohydrates and carbohydrate conjugates (CHEMONTID:0000011) Sugar alcohols (CHEMONTID:0002210) NA (NA) +0401_00097 C12H22O11 0.767 C(C1C(C(C(C(O1)OC2(C(C(C(O2)CO)O)O)CO)O)O)O)O InChI=1S/C12H22O11/c13-1-4-6(16)8(18)9(19)11(21-4)23-12(3-15)10(20)7(17)5(2-14)22-12/h4-11,13-20H,1-3H2 CZMRCDWAGMRECN-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbohydrates and carbohydrate conjugates (CHEMONTID:0000011) Glycosyl compounds (CHEMONTID:0002105) O-glycosyl compounds (CHEMONTID:0002207) +0401_00098 C12H22O11 0.767 C(C1C(C(C(C(O1)OC2C(OC(C(C2O)O)O)CO)O)O)O)O InChI=1S/C12H22O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-20H,1-2H2 GUBGYTABKSRVRQ-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbohydrates and carbohydrate conjugates (CHEMONTID:0000011) Glycosyl compounds (CHEMONTID:0002105) O-glycosyl compounds (CHEMONTID:0002207) +0401_00099 C12H22O11 0.767 C(C1C(C(C(C(O1)OC2C(OC(C2O)(CO)O)CO)O)O)O)O InChI=1S/C12H22O11/c13-1-4-6(16)7(17)8(18)11(21-4)22-9-5(2-14)23-12(20,3-15)10(9)19/h4-11,13-20H,1-3H2 JCQLYHFGKNRPGE-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbohydrates and carbohydrate conjugates (CHEMONTID:0000011) Glycosyl compounds (CHEMONTID:0002105) O-glycosyl compounds (CHEMONTID:0002207) +0401_00100 C12H22O11 0.767 C(C1C(C(C(C(O1)OC2C(OC(C(C2O)O)O)CO)O)O)O)O InChI=1S/C12H22O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-20H,1-2H2 GUBGYTABKSRVRQ-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbohydrates and carbohydrate conjugates (CHEMONTID:0000011) Glycosyl compounds (CHEMONTID:0002105) O-glycosyl compounds (CHEMONTID:0002207) +0401_00101 C12H22O11 0.767 C(C1C(C(C(C(O1)OCC2C(C(C(C(O2)O)O)O)O)O)O)O)O InChI=1S/C12H22O11/c13-1-3-5(14)8(17)10(19)12(23-3)21-2-4-6(15)7(16)9(18)11(20)22-4/h3-20H,1-2H2 DLRVVLDZNNYCBX-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbohydrates and carbohydrate conjugates (CHEMONTID:0000011) Glycosyl compounds (CHEMONTID:0002105) O-glycosyl compounds (CHEMONTID:0002207) +0401_00102 C3H7NO4S 0.77 C(C(C(=O)O)N)S(=O)O InChI=1S/C3H7NO4S/c4-2(3(5)6)1-9(7)8/h2H,1,4H2,(H,5,6)(H,7,8) ADVPTQAUNPRNPO-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0401_00103 C5H9N3O4 0.771 C(C(C(=O)O)N=C(N)N)C(=O)O InChI=1S/C5H9N3O4/c6-5(7)8-2(4(11)12)1-3(9)10/h2H,1H2,(H,9,10)(H,11,12)(H4,6,7,8) VVHOUVWJCQOYGG-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0401_00104 C4H8O3 0.772 CC(CC(=O)O)O InChI=1S/C4H8O3/c1-3(5)2-4(6)7/h3,5H,2H2,1H3,(H,6,7) WHBMMWSBFZVSSR-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Hydroxy acids and derivatives (CHEMONTID:0000472) Beta hydroxy acids and derivatives (CHEMONTID:0001713) NA (NA) NA (NA) +0401_00105 C6H10O6 0.772 C(C1C(C(C(C(=O)O1)O)O)O)O InChI=1S/C6H10O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-5,7-10H,1H2 PHOQVHQSTUBQQK-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbohydrates and carbohydrate conjugates (CHEMONTID:0000011) Monosaccharides (CHEMONTID:0001540) Hexoses (CHEMONTID:0001498) +0401_00106 C4H8O3 0.772 CC(CC(=O)O)O InChI=1S/C4H8O3/c1-3(5)2-4(6)7/h3,5H,2H2,1H3,(H,6,7) WHBMMWSBFZVSSR-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Hydroxy acids and derivatives (CHEMONTID:0000472) Beta hydroxy acids and derivatives (CHEMONTID:0001713) NA (NA) NA (NA) +0401_00107 C6H10O6 0.772 C(C(C1C(C(C(=O)O1)O)O)O)O InChI=1S/C6H10O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2-5,7-10H,1H2 SXZYCXMUPBBULW-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Lactones (CHEMONTID:0000050) Gamma butyrolactones (CHEMONTID:0001245) NA (NA) NA (NA) +0401_00108 C8H9NO3 0.774 C1=CC(=CC=C1C(C(=O)O)N)O InChI=1S/C8H9NO3/c9-7(8(11)12)5-1-3-6(10)4-2-5/h1-4,7,10H,9H2,(H,11,12) LJCWONGJFPCTTL-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0401_00109 C4H10O4 0.775 C(C(C(CO)O)O)O InChI=1S/C4H10O4/c5-1-3(7)4(8)2-6/h3-8H,1-2H2 UNXHWFMMPAWVPI-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbohydrates and carbohydrate conjugates (CHEMONTID:0000011) Sugar alcohols (CHEMONTID:0002210) NA (NA) +0401_00110 C4H10O4 0.775 C(C(C(CO)O)O)O InChI=1S/C4H10O4/c5-1-3(7)4(8)2-6/h3-8H,1-2H2 UNXHWFMMPAWVPI-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbohydrates and carbohydrate conjugates (CHEMONTID:0000011) Sugar alcohols (CHEMONTID:0002210) NA (NA) +0401_00111 C7H15NO2 0.776 C[N+](C)(C)CCCC(=O)[O-] InChI=1S/C7H15NO2/c1-8(2,3)6-4-5-7(9)10/h4-6H2,1-3H3 JHPNVNIEXXLNTR-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Fatty Acyls (CHEMONTID:0003909) Fatty acids and conjugates (CHEMONTID:0000262) Straight chain fatty acids (CHEMONTID:0000333) NA (NA) +0401_00112 C8H15NO3 0.777 C1CC(CCC1C(C(=O)O)N)O InChI=1S/C8H15NO3/c9-7(8(11)12)5-1-3-6(10)4-2-5/h5-7,10H,1-4,9H2,(H,11,12) IMYYCZADDHYKLF-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0401_00113 C4H6N4O3 0.779 C1(C(=O)NC(=O)N1)NC(=O)N InChI=1S/C4H6N4O3/c5-3(10)6-1-2(9)8-4(11)7-1/h1H,(H3,5,6,10)(H2,7,8,9,11) POJWUDADGALRAB-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Azoles (CHEMONTID:0000436) Imidazoles (CHEMONTID:0000078) NA (NA) NA (NA) +0401_00114 C6H13O9P 0.783 C(C1C(C(C(C(O1)O)O)O)O)OP(=O)(O)O InChI=1S/C6H13O9P/c7-3-2(1-14-16(11,12)13)15-6(10)5(9)4(3)8/h2-10H,1H2,(H2,11,12,13) NBSCHQHZLSJFNQ-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbohydrates and carbohydrate conjugates (CHEMONTID:0000011) Monosaccharides (CHEMONTID:0001540) Hexoses (CHEMONTID:0001498) +0401_00115 C6H13O9P 0.783 C(C1C(C(C(C(O1)OP(=O)(O)O)O)O)O)O InChI=1S/C6H13O9P/c7-1-2-3(8)4(9)5(10)6(14-2)15-16(11,12)13/h2-10H,1H2,(H2,11,12,13) HXXFSFRBOHSIMQ-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbohydrates and carbohydrate conjugates (CHEMONTID:0000011) Monosaccharides (CHEMONTID:0001540) Monosaccharide phosphates (CHEMONTID:0001541) +0401_00116 C6H11NO4 0.783 CNC(CCC(=O)O)C(=O)O InChI=1S/C6H11NO4/c1-7-4(6(10)11)2-3-5(8)9/h4,7H,2-3H2,1H3,(H,8,9)(H,10,11) XLBVNMSMFQMKEY-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0401_00117 C6H13O9P 0.783 C(C(C(C(C(C=O)O)O)O)O)OP(=O)(O)O InChI=1S/C6H13O9P/c7-1-3(8)5(10)6(11)4(9)2-15-16(12,13)14/h1,3-6,8-11H,2H2,(H2,12,13,14) VFRROHXSMXFLSN-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbohydrates and carbohydrate conjugates (CHEMONTID:0000011) Monosaccharides (CHEMONTID:0001540) Monosaccharide phosphates (CHEMONTID:0001541) +0401_00118 C6H13O9P 0.783 C(C1C(C(C(C(O1)OP(=O)(O)O)O)O)O)O InChI=1S/C6H13O9P/c7-1-2-3(8)4(9)5(10)6(14-2)15-16(11,12)13/h2-10H,1H2,(H2,11,12,13) HXXFSFRBOHSIMQ-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbohydrates and carbohydrate conjugates (CHEMONTID:0000011) Monosaccharides (CHEMONTID:0001540) Monosaccharide phosphates (CHEMONTID:0001541) +0401_00119 C6H10O7 0.786 C(C(=O)C(C(C(C(=O)O)O)O)O)O InChI=1S/C6H10O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h3-5,7,9-11H,1H2,(H,12,13) IZSRJDGCGRAUAR-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Hydroxy acids and derivatives (CHEMONTID:0000472) Medium-chain hydroxy acids and derivatives (CHEMONTID:0000299) NA (NA) NA (NA) +0401_00120 C4H9N3O2 0.787 CN(CC(=O)O)C(=N)N InChI=1S/C4H9N3O2/c1-7(4(5)6)2-3(8)9/h2H2,1H3,(H3,5,6)(H,8,9) CVSVTCORWBXHQV-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0401_00121 C6H7NO 0.788 C1=CC(=CC=C1N)O InChI=1S/C6H7NO/c7-5-1-3-6(8)4-2-5/h1-4,8H,7H2 PLIKAWJENQZMHA-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Aniline and substituted anilines (CHEMONTID:0000284) NA (NA) NA (NA) +0401_00122 C4H9NO2 0.793 CC(C)(C(=O)O)N InChI=1S/C4H9NO2/c1-4(2,5)3(6)7/h5H2,1-2H3,(H,6,7) FUOOLUPWFVMBKG-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0401_00123 C4H9NO2 0.793 CCC(C(=O)O)N InChI=1S/C4H9NO2/c1-2-3(5)4(6)7/h3H,2,5H2,1H3,(H,6,7) QWCKQJZIFLGMSD-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0401_00124 C4H9NO2 0.793 CC(CN)C(=O)O InChI=1S/C4H9NO2/c1-3(2-5)4(6)7/h3H,2,5H2,1H3,(H,6,7) QCHPKSFMDHPSNR-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Beta amino acids and derivatives (CHEMONTID:0001878) +0401_00125 C4H9NO2 0.793 CCC(C(=O)O)N InChI=1S/C4H9NO2/c1-2-3(5)4(6)7/h3H,2,5H2,1H3,(H,6,7) QWCKQJZIFLGMSD-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0401_00126 C3H8NO6P 0.795 C(C(C(=O)O)N)OP(=O)(O)O InChI=1S/C3H8NO6P/c4-2(3(5)6)1-10-11(7,8)9/h2H,1,4H2,(H,5,6)(H2,7,8,9) BZQFBWGGLXLEPQ-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0401_00127 C7H7NO2 0.797 C[N+]1=CC=CC(=C1)C(=O)[O-] InChI=1S/C7H7NO2/c1-8-4-2-3-6(5-8)7(9)10/h2-5H,1H3 WWNNZCOKKKDOPX-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Alkaloids and derivatives (CHEMONTID:0000279) NA (NA) NA (NA) NA (NA) NA (NA) +0401_00128 C14H26N4O11P2 0.797 C[N+](C)(C)CCOP(=O)([O-])OP(=O)(O)OCC1C(C(C(O1)N2C=CC(=NC2=O)N)O)O InChI=1S/C14H26N4O11P2/c1-18(2,3)6-7-26-30(22,23)29-31(24,25)27-8-9-11(19)12(20)13(28-9)17-5-4-10(15)16-14(17)21/h4-5,9,11-13,19-20H,6-8H2,1-3H3,(H3-,15,16,21,22,23,24,25) RZZPDXZPRHQOCG-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Nucleosides, nucleotides, and analogues (CHEMONTID:0000289) Pyrimidine nucleotides (CHEMONTID:0001509) Pyrimidine ribonucleotides (CHEMONTID:0002147) Pyrimidine ribonucleoside diphosphates (CHEMONTID:0001621) NA (NA) +0401_00129 C5H11O8P 0.801 C(C1C(C(C(O1)O)O)O)OP(=O)(O)O InChI=1S/C5H11O8P/c6-3-2(1-12-14(9,10)11)13-5(8)4(3)7/h2-8H,1H2,(H2,9,10,11) KTVPXOYAKDPRHY-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbohydrates and carbohydrate conjugates (CHEMONTID:0000011) Monosaccharides (CHEMONTID:0001540) Pentoses (CHEMONTID:0001497) +0401_00130 CH4N2S 0.803 C(=S)(N)N InChI=1S/CH4N2S/c2-1(3)4/h(H4,2,3,4) UMGDCJDMYOKAJW-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organosulfur compounds (CHEMONTID:0000004) Thioureas (CHEMONTID:0001209) NA (NA) NA (NA) NA (NA) +0401_00131 C6H10O5 0.807 C1C2C(C(C(C(O1)O2)O)O)O InChI=1S/C6H10O5/c7-3-2-1-10-6(11-2)5(9)4(3)8/h2-9H,1H2 TWNIBLMWSKIRAT-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Oxepanes (CHEMONTID:0001729) NA (NA) NA (NA) NA (NA) +0401_00132 C5H9NO2 0.811 C1CC(NC1)C(=O)O InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8) ONIBWKKTOPOVIA-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0401_00133 C5H9NO2 0.811 C1CC(NC1)C(=O)O InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8) ONIBWKKTOPOVIA-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0401_00134 C4H11N5 0.813 CN(C)C(=N)N=C(N)N InChI=1S/C4H11N5/c1-9(2)4(7)8-3(5)6/h1-2H3,(H5,5,6,7,8) XZWYZXLIPXDOLR-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic nitrogen compounds (CHEMONTID:0004707) Organonitrogen compounds (CHEMONTID:0000278) Guanidines (CHEMONTID:0000375) Biguanides (CHEMONTID:0000474) NA (NA) +0401_00135 C3H9O6P 0.813 C(C(CO)OP(=O)(O)O)O InChI=1S/C3H9O6P/c4-1-3(2-5)9-10(6,7)8/h3-5H,1-2H2,(H2,6,7,8) DHCLVCXQIBBOPH-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Glycerophospholipids (CHEMONTID:0000256) Glycerophosphates (CHEMONTID:0002214) NA (NA) NA (NA) +0401_00136 C7H15N3O3 0.813 C(CCNC(=O)N)CC(C(=O)O)N InChI=1S/C7H15N3O3/c8-5(6(11)12)3-1-2-4-10-7(9)13/h5H,1-4,8H2,(H,11,12)(H3,9,10,13) XIGSAGMEBXLVJJ-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0401_00137 C5H6N2O2 0.813 C1=C(NC=N1)CC(=O)O InChI=1S/C5H6N2O2/c8-5(9)1-4-2-6-3-7-4/h2-3H,1H2,(H,6,7)(H,8,9) PRJKNHOMHKJCEJ-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Azoles (CHEMONTID:0000436) Imidazoles (CHEMONTID:0000078) Substituted imidazoles (CHEMONTID:0002310) Imidazolyl carboxylic acids and derivatives (CHEMONTID:0001227) +0401_00138 C6H11NO4 0.814 C(CC(C(=O)O)N)CC(=O)O InChI=1S/C6H11NO4/c7-4(6(10)11)2-1-3-5(8)9/h4H,1-3,7H2,(H,8,9)(H,10,11) OYIFNHCXNCRBQI-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0401_00139 C6H11NO4 0.814 C(CC(C(=O)O)N)CC(=O)O InChI=1S/C6H11NO4/c7-4(6(10)11)2-1-3-5(8)9/h4H,1-3,7H2,(H,8,9)(H,10,11) OYIFNHCXNCRBQI-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0401_00140 C5H9NO4 0.815 CC(=O)OCC(C(=O)O)N InChI=1S/C5H9NO4/c1-3(7)10-2-4(6)5(8)9/h4H,2,6H2,1H3,(H,8,9) VZXPDPZARILFQX-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0401_00141 C6H12O5 0.816 C1C(C(C(C(O1)CO)O)O)O InChI=1S/C6H12O5/c7-1-4-6(10)5(9)3(8)2-11-4/h3-10H,1-2H2 MPCAJMNYNOGXPB-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbohydrates and carbohydrate conjugates (CHEMONTID:0000011) Monosaccharides (CHEMONTID:0001540) NA (NA) +0401_00142 C18H32O16 0.818 C(C1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3(C(C(C(O3)CO)O)O)CO)O)O)O)O)O)O)O InChI=1S/C18H32O16/c19-1-5-8(22)11(25)13(27)16(31-5)30-3-7-9(23)12(26)14(28)17(32-7)34-18(4-21)15(29)10(24)6(2-20)33-18/h5-17,19-29H,1-4H2 MUPFEKGTMRGPLJ-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbohydrates and carbohydrate conjugates (CHEMONTID:0000011) Oligosaccharides (CHEMONTID:0000198) NA (NA) +0401_00143 C11H19NO9 0.818 CC(=O)NC1C(CC(OC1C(C(CO)O)O)(C(=O)O)O)O InChI=1S/C11H19NO9/c1-4(14)12-7-5(15)2-11(20,10(18)19)21-9(7)8(17)6(16)3-13/h5-9,13,15-17,20H,2-3H2,1H3,(H,12,14)(H,18,19) SQVRNKJHWKZAKO-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbohydrates and carbohydrate conjugates (CHEMONTID:0000011) Sugar acids and derivatives (CHEMONTID:0000215) Sugar amino acids and derivatives (CHEMONTID:0001366) +0401_00144 C18H32O16 0.818 C(C1C(C(C(C(O1)OC2C(OC(C(C2O)O)OC3C(OC(C(C3O)O)O)CO)CO)O)O)O)O InChI=1S/C18H32O16/c19-1-4-7(22)8(23)12(27)17(31-4)34-15-6(3-21)32-18(13(28)10(15)25)33-14-5(2-20)30-16(29)11(26)9(14)24/h4-29H,1-3H2 FYGDTMLNYKFZSV-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbohydrates and carbohydrate conjugates (CHEMONTID:0000011) Oligosaccharides (CHEMONTID:0000198) NA (NA) +0401_00145 C9H17NO4 0.82 CC(=O)OC(CC(=O)[O-])C[N+](C)(C)C InChI=1S/C9H17NO4/c1-7(11)14-8(5-9(12)13)6-10(2,3)4/h8H,5-6H2,1-4H3 RDHQFKQIGNGIED-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Fatty Acyls (CHEMONTID:0003909) Fatty acid esters (CHEMONTID:0000324) Acyl carnitines (CHEMONTID:0001095) NA (NA) +0401_00146 C6H5NO2 0.822 C1=CN=CC=C1C(=O)O InChI=1S/C6H5NO2/c8-6(9)5-1-3-7-4-2-5/h1-4H,(H,8,9) TWBYWOBDOCUKOW-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Pyridines and derivatives (CHEMONTID:0000089) Pyridinecarboxylic acids and derivatives (CHEMONTID:0001322) Pyridinecarboxylic acids (CHEMONTID:0002414) NA (NA) +0401_00147 C9H15N4O8P 0.822 C1=NC(=C(N1C2C(C(C(O2)COP(=O)(O)O)O)O)N)C(=O)N InChI=1S/C9H15N4O8P/c10-7-4(8(11)16)12-2-13(7)9-6(15)5(14)3(21-9)1-20-22(17,18)19/h2-3,5-6,9,14-15H,1,10H2,(H2,11,16)(H2,17,18,19) NOTGFIUVDGNKRI-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Nucleosides, nucleotides, and analogues (CHEMONTID:0000289) Imidazole ribonucleosides and ribonucleotides (CHEMONTID:0001997) 1-ribosyl-imidazolecarboxamides (CHEMONTID:0001420) NA (NA) NA (NA) +0401_00148 C8H15NO6 0.823 CC(=O)NC1C(C(C(OC1O)CO)O)O InChI=1S/C8H15NO6/c1-3(11)9-5-7(13)6(12)4(2-10)15-8(5)14/h4-8,10,12-14H,2H2,1H3,(H,9,11) OVRNDRQMDRJTHS-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbohydrates and carbohydrate conjugates (CHEMONTID:0000011) Aminosaccharides (CHEMONTID:0003305) Amino sugars (CHEMONTID:0001148) +0401_00149 C8H15NO6 0.823 CC(=O)NC1C(C(C(OC1O)CO)O)O InChI=1S/C8H15NO6/c1-3(11)9-5-7(13)6(12)4(2-10)15-8(5)14/h4-8,10,12-14H,2H2,1H3,(H,9,11) OVRNDRQMDRJTHS-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbohydrates and carbohydrate conjugates (CHEMONTID:0000011) Aminosaccharides (CHEMONTID:0003305) Amino sugars (CHEMONTID:0001148) +0401_00150 C8H15NO6 0.823 CC(=O)NC1C(C(C(OC1O)CO)O)O InChI=1S/C8H15NO6/c1-3(11)9-5-7(13)6(12)4(2-10)15-8(5)14/h4-8,10,12-14H,2H2,1H3,(H,9,11) OVRNDRQMDRJTHS-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbohydrates and carbohydrate conjugates (CHEMONTID:0000011) Aminosaccharides (CHEMONTID:0003305) Amino sugars (CHEMONTID:0001148) +0401_00151 C9H14N3O7P 0.824 C1C(C(OC1N2C=CC(=NC2=O)N)COP(=O)(O)O)O InChI=1S/C9H14N3O7P/c10-7-1-2-12(9(14)11-7)8-3-5(13)6(19-8)4-18-20(15,16)17/h1-2,5-6,8,13H,3-4H2,(H2,10,11,14)(H2,15,16,17) NCMVOABPESMRCP-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Nucleosides, nucleotides, and analogues (CHEMONTID:0000289) Pyrimidine nucleotides (CHEMONTID:0001509) Pyrimidine deoxyribonucleotides (CHEMONTID:0002148) Pyrimidine deoxyribonucleoside monophosphates (CHEMONTID:0002151) Pyrimidine 2'-deoxyribonucleoside monophosphates (CHEMONTID:0002158) +0401_00152 C5H5N5 0.825 C1=NC2=NC=NC(=C2N1)N InChI=1S/C5H5N5/c6-4-3-5(9-1-7-3)10-2-8-4/h1-2H,(H3,6,7,8,9,10) GFFGJBXGBJISGV-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Imidazopyrimidines (CHEMONTID:0001797) Purines and purine derivatives (CHEMONTID:0000245) 6-aminopurines (CHEMONTID:0002987) NA (NA) +0401_00153 C4H9NO2S 0.825 C(CS)C(C(=O)O)N InChI=1S/C4H9NO2S/c5-3(1-2-8)4(6)7/h3,8H,1-2,5H2,(H,6,7) FFFHZYDWPBMWHY-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0401_00154 C6H10N2O4 0.825 CC(=O)NC(CC(=O)N)C(=O)O InChI=1S/C6H10N2O4/c1-3(9)8-4(6(11)12)2-5(7)10/h4H,2H2,1H3,(H2,7,10)(H,8,9)(H,11,12) HXFOXFJUNFFYMO-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0401_00155 C10H14N2 0.826 CN1CCCC1C2=CN=CC=C2 InChI=1S/C10H14N2/c1-12-7-3-5-10(12)9-4-2-6-11-8-9/h2,4,6,8,10H,3,5,7H2,1H3 SNICXCGAKADSCV-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Pyridines and derivatives (CHEMONTID:0000089) Pyrrolidinylpyridines (CHEMONTID:0001975) NA (NA) NA (NA) +0401_00156 C11H15N2O8P 0.828 C1=CC(=C[N+](=C1)C2C(C(C(O2)COP(=O)(O)[O-])O)O)C(=O)N InChI=1S/C11H15N2O8P/c12-10(16)6-2-1-3-13(4-6)11-9(15)8(14)7(21-11)5-20-22(17,18)19/h1-4,7-9,11,14-15H,5H2,(H3-,12,16,17,18,19) DAYLJWODMCOQEW-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Nucleosides, nucleotides, and analogues (CHEMONTID:0000289) Pyridine nucleotides (CHEMONTID:0001297) Nicotinamide nucleotides (CHEMONTID:0001268) NA (NA) NA (NA) +0401_00157 C5H7N3O 0.829 CC1=C(NC(=O)N=C1)N InChI=1S/C5H7N3O/c1-3-2-7-5(9)8-4(3)6/h2H,1H3,(H3,6,7,8,9) LRSASMSXMSNRBT-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Diazines (CHEMONTID:0001346) Pyrimidines and pyrimidine derivatives (CHEMONTID:0000075) Hydroxypyrimidines (CHEMONTID:0004161) NA (NA) +0401_00158 C9H12N3O7P 0.829 C1=CN(C(=O)N=C1N)C2C3C(C(O2)CO)OP(=O)(O3)O InChI=1S/C9H12N3O7P/c10-5-1-2-12(9(14)11-5)8-7-6(4(3-13)17-8)18-20(15,16)19-7/h1-2,4,6-8,13H,3H2,(H,15,16)(H2,10,11,14) NMPZCCZXCOMSDQ-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Nucleosides, nucleotides, and analogues (CHEMONTID:0000289) Pyrimidine nucleotides (CHEMONTID:0001509) Cyclic pyrimidine nucleotides (CHEMONTID:0001492) 2',3'-cyclic pyrimidine nucleotides (CHEMONTID:0001495) NA (NA) +0401_00159 C6H7N5 0.829 CN1C=NC(=N)C2=C1N=CN2 InChI=1S/C6H7N5/c1-11-3-10-5(7)4-6(11)9-2-8-4/h2-3,7H,1H3,(H,8,9) ZPBYVFQJHWLTFB-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Imidazopyrimidines (CHEMONTID:0001797) Purines and purine derivatives (CHEMONTID:0000245) NA (NA) NA (NA) +0401_00160 C9H13N3O5 0.83 C1=CN(C(=O)N=C1N)C2C(C(C(O2)CO)O)O InChI=1S/C9H13N3O5/c10-5-1-2-12(9(16)11-5)8-7(15)6(14)4(3-13)17-8/h1-2,4,6-8,13-15H,3H2,(H2,10,11,16) UHDGCWIWMRVCDJ-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Nucleosides, nucleotides, and analogues (CHEMONTID:0000289) Pyrimidine nucleosides (CHEMONTID:0000480) NA (NA) NA (NA) NA (NA) +0401_00161 C4H10N3O5P 0.83 CN(CC(=O)O)C(=NP(=O)(O)O)N InChI=1S/C4H10N3O5P/c1-7(2-3(8)9)4(5)6-13(10,11)12/h2H2,1H3,(H,8,9)(H4,5,6,10,11,12) DRBBFCLWYRJSJZ-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0401_00162 C7H16NO2 0.83 CC(=O)OCC[N+](C)(C)C InChI=1S/C7H16NO2/c1-7(9)10-6-5-8(2,3)4/h5-6H2,1-4H3/q+1 OIPILFWXSMYKGL-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic nitrogen compounds (CHEMONTID:0004707) Organonitrogen compounds (CHEMONTID:0000278) Quaternary ammonium salts (CHEMONTID:0000503) Cholines (CHEMONTID:0001012) Acyl cholines (CHEMONTID:0000386) +0401_00163 C8H16N2O3 0.831 CC(=O)NC(CCCCN)C(=O)O InChI=1S/C8H16N2O3/c1-6(11)10-7(8(12)13)4-2-3-5-9/h7H,2-5,9H2,1H3,(H,10,11)(H,12,13) VEYYWZRYIYDQJM-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0401_00164 C4H7NOS 0.831 C1CSC(=O)C1N InChI=1S/C4H7NOS/c5-3-1-2-7-4(3)6/h3H,1-2,5H2 KIWQWJKWBHZMDT-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0401_00165 C5H11N3O2 0.832 C(CC(=O)O)CN=C(N)N InChI=1S/C5H11N3O2/c6-5(7)8-3-1-2-4(9)10/h1-3H2,(H,9,10)(H4,6,7,8) TUHVEAJXIMEOSA-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Gamma amino acids and derivatives (CHEMONTID:0001880) +0401_00166 C9H14N3O8P 0.833 C1=CN(C(=O)N=C1N)C2C(C(C(O2)CO)OP(=O)(O)O)O InChI=1S/C9H14N3O8P/c10-5-1-2-12(9(15)11-5)8-6(14)7(4(3-13)19-8)20-21(16,17)18/h1-2,4,6-8,13-14H,3H2,(H2,10,11,15)(H2,16,17,18) UOOOPKANIPLQPU-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Nucleosides, nucleotides, and analogues (CHEMONTID:0000289) Ribonucleoside 3'-phosphates (CHEMONTID:0004404) NA (NA) NA (NA) NA (NA) +0401_00167 C5H9NO4S 0.834 C(C(C(=O)O)N)SCC(=O)O InChI=1S/C5H9NO4S/c6-3(5(9)10)1-11-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10) GBFLZEXEOZUWRN-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0401_00168 C9H13N3O4 0.836 C1C(C(OC1N2C=CC(=NC2=O)N)CO)O InChI=1S/C9H13N3O4/c10-7-1-2-12(9(15)11-7)8-3-5(14)6(4-13)16-8/h1-2,5-6,8,13-14H,3-4H2,(H2,10,11,15) CKTSBUTUHBMZGZ-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Nucleosides, nucleotides, and analogues (CHEMONTID:0000289) Pyrimidine nucleosides (CHEMONTID:0000480) Pyrimidine 2'-deoxyribonucleosides (CHEMONTID:0002180) NA (NA) NA (NA) +0401_00169 C8H9NO3 0.837 CC1=NC=C(C(=C1O)C=O)CO InChI=1S/C8H9NO3/c1-5-8(12)7(4-11)6(3-10)2-9-5/h2,4,10,12H,3H2,1H3 RADKZDMFGJYCBB-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Pyridines and derivatives (CHEMONTID:0000089) Pyridine carboxaldehydes (CHEMONTID:0002212) Pyridoxals and derivatives (CHEMONTID:0000028) NA (NA) +0401_00170 C9H13NO3 0.839 COC1=C(C=CC(=C1)C(CN)O)O InChI=1S/C9H13NO3/c1-13-9-4-6(8(12)5-10)2-3-7(9)11/h2-4,8,11-12H,5,10H2,1H3 YNYAYWLBAHXHLL-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Phenols (CHEMONTID:0000134) Methoxyphenols (CHEMONTID:0000190) NA (NA) NA (NA) +0401_00171 C9H13NO3 0.839 CNCC(C1=CC(=C(C=C1)O)O)O InChI=1S/C9H13NO3/c1-10-5-9(13)6-2-3-7(11)8(12)4-6/h2-4,9-13H,5H2,1H3 UCTWMZQNUQWSLP-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Phenols (CHEMONTID:0000134) Benzenediols (CHEMONTID:0001286) Catechols (CHEMONTID:0000135) NA (NA) +0401_00172 C7H12O6 0.84 C1C(C(C(CC1(C(=O)O)O)O)O)O InChI=1S/C7H12O6/c8-3-1-7(13,6(11)12)2-4(9)5(3)10/h3-5,8-10,13H,1-2H2,(H,11,12) AAWZDTNXLSGCEK-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Alcohols and polyols (CHEMONTID:0000129) Cyclic alcohols and derivatives (CHEMONTID:0001292) Cyclitols and derivatives (CHEMONTID:0002509) +0401_00173 C5H6N2O4 0.84 C1C(NC(=O)NC1=O)C(=O)O InChI=1S/C5H6N2O4/c8-3-1-2(4(9)10)6-5(11)7-3/h2H,1H2,(H,9,10)(H2,6,7,8,11) UFIVEPVSAGBUSI-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0401_00174 C6H14N2O 0.843 CC(=O)NCCCCN InChI=1S/C6H14N2O/c1-6(9)8-5-3-2-4-7/h2-5,7H2,1H3,(H,8,9) KLZGKIDSEJWEDW-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboximidic acids and derivatives (CHEMONTID:0002285) Carboximidic acids (CHEMONTID:0002484) NA (NA) NA (NA) +0401_00175 C3H5NO3 0.845 C(C(=O)O)NC=O InChI=1S/C3H5NO3/c5-2-4-1-3(6)7/h2H,1H2,(H,4,5)(H,6,7) UGJBHEZMOKVTIM-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0401_00176 C6H11NO2 0.849 C1CCNC(C1)C(=O)O InChI=1S/C6H11NO2/c8-6(9)5-3-1-2-4-7-5/h5,7H,1-4H2,(H,8,9) HXEACLLIILLPRG-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0401_00177 C5H11NO2 0.854 C(CCN)CC(=O)O InChI=1S/C5H11NO2/c6-4-2-1-3-5(7)8/h1-4,6H2,(H,7,8) JJMDCOVWQOJGCB-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Delta amino acids and derivatives (CHEMONTID:0001879) +0401_00178 C6H6N2O2 0.856 C1=C(NC=N1)C=CC(=O)O InChI=1S/C6H6N2O2/c9-6(10)2-1-5-3-7-4-8-5/h1-4H,(H,7,8)(H,9,10) LOIYMIARKYCTBW-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Azoles (CHEMONTID:0000436) Imidazoles (CHEMONTID:0000078) Substituted imidazoles (CHEMONTID:0002310) Imidazolyl carboxylic acids and derivatives (CHEMONTID:0001227) +0401_00179 C8H11NO2 0.857 C1=CC(=CC=C1C(CN)O)O InChI=1S/C8H11NO2/c9-5-8(11)6-1-3-7(10)4-2-6/h1-4,8,10-11H,5,9H2 QHGUCRYDKWKLMG-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Phenols (CHEMONTID:0000134) 1-hydroxy-2-unsubstituted benzenoids (CHEMONTID:0004646) NA (NA) NA (NA) +0401_00180 C5H4N2O4 0.995 C1=C(NC(=O)NC1=O)C(=O)O InChI=1S/C5H4N2O4/c8-3-1-2(4(9)10)6-5(11)7-3/h1H,(H,9,10)(H2,6,7,8,11) PXQPEWDEAKTCGB-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Diazines (CHEMONTID:0001346) Pyrimidines and pyrimidine derivatives (CHEMONTID:0000075) Pyrimidinecarboxylic acids and derivatives (CHEMONTID:0001319) Pyrimidinecarboxylic acids (CHEMONTID:0002415) +0401_00181 C7H7NO3 1.088 C1=CC(=C(C=C1N)C(=O)O)O InChI=1S/C7H7NO3/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3,9H,8H2,(H,10,11) KBOPZPXVLCULAV-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Benzoic acids and derivatives (CHEMONTID:0000176) Aminobenzoic acids and derivatives (CHEMONTID:0000281) Aminobenzoic acids (CHEMONTID:0002948) +0401_00182 C9H13NO2 1.091 CNCC(C1=CC=C(C=C1)O)O InChI=1S/C9H13NO2/c1-10-6-9(12)7-2-4-8(11)5-3-7/h2-5,9-12H,6H2,1H3 YRCWQPVGYLYSOX-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Phenols (CHEMONTID:0000134) 1-hydroxy-2-unsubstituted benzenoids (CHEMONTID:0004646) NA (NA) NA (NA) +0401_00183 C4H7NO3 1.1 CC(=O)NCC(=O)O InChI=1S/C4H7NO3/c1-3(6)5-2-4(7)8/h2H2,1H3,(H,5,6)(H,7,8) OKJIRPAQVSHGFK-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0401_00184 C6H6O4S 1.114 C1=CC(=CC=C1O)S(=O)(=O)O InChI=1S/C6H6O4S/c7-5-1-3-6(4-2-5)11(8,9)10/h1-4,7H,(H,8,9,10) FEPBITJSIHRMRT-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Benzenesulfonic acids and derivatives (CHEMONTID:0000032) NA (NA) NA (NA) +0401_00185 C4H4N2O2 1.115 C1=CNC(=O)NC1=O InChI=1S/C4H4N2O2/c7-3-1-2-5-4(8)6-3/h1-2H,(H2,5,6,7,8) ISAKRJDGNUQOIC-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Diazines (CHEMONTID:0001346) Pyrimidines and pyrimidine derivatives (CHEMONTID:0000075) Pyrimidones (CHEMONTID:0000291) NA (NA) +0401_00186 C4H6N2O2 1.115 C1CNC(=O)NC1=O InChI=1S/C4H6N2O2/c7-3-1-2-5-4(8)6-3/h1-2H2,(H2,5,6,7,8) OIVLITBTBDPEFK-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Diazines (CHEMONTID:0001346) Pyrimidines and pyrimidine derivatives (CHEMONTID:0000075) Pyrimidones (CHEMONTID:0000291) NA (NA) +0401_00187 C16H25N5O16P2 1.121 C1=NC2=C(N1C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OC4C(C(C(C(O4)CO)O)O)O)O)O)N=C(NC2=O)N InChI=1S/C16H25N5O16P2/c17-16-19-12-6(13(28)20-16)18-3-21(12)14-10(26)8(24)5(34-14)2-33-38(29,30)37-39(31,32)36-15-11(27)9(25)7(23)4(1-22)35-15/h3-5,7-11,14-15,22-27H,1-2H2,(H,29,30)(H,31,32)(H3,17,19,20,28) MVMSCBBUIHUTGJ-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Nucleosides, nucleotides, and analogues (CHEMONTID:0000289) Purine nucleotides (CHEMONTID:0001506) Purine nucleotide sugars (CHEMONTID:0001293) NA (NA) NA (NA) +0401_00188 C6H5NO2 1.13 C1=CC(=CN=C1)C(=O)O InChI=1S/C6H5NO2/c8-6(9)5-2-1-3-7-4-5/h1-4H,(H,8,9) PVNIIMVLHYAWGP-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Pyridines and derivatives (CHEMONTID:0000089) Pyridinecarboxylic acids and derivatives (CHEMONTID:0001322) Pyridinecarboxylic acids (CHEMONTID:0002414) NA (NA) +0401_00189 C6H5NO2 1.13 C1=CC=NC(=C1)C(=O)O InChI=1S/C6H5NO2/c8-6(9)5-3-1-2-4-7-5/h1-4H,(H,8,9) SIOXPEMLGUPBBT-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Pyridines and derivatives (CHEMONTID:0000089) Pyridinecarboxylic acids and derivatives (CHEMONTID:0001322) Pyridinecarboxylic acids (CHEMONTID:0002414) NA (NA) +0401_00190 C5H11NO2S 1.131888889 CSCCC(C(=O)O)N InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8) FFEARJCKVFRZRR-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0401_00191 C7H7NO3 1.139 C1=CC(=C(C=C1C(=O)O)N)O InChI=1S/C7H7NO3/c8-5-3-4(7(10)11)1-2-6(5)9/h1-3,9H,8H2,(H,10,11) MRBKRZAPGUCWOS-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Benzoic acids and derivatives (CHEMONTID:0000176) Hydroxybenzoic acid derivatives (CHEMONTID:0001248) NA (NA) +0401_00192 C5H11NO2S 1.157 CSCCC(C(=O)O)N InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8) FFEARJCKVFRZRR-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0401_00193 C6H9NO5 1.165 CC(=O)NC(CC(=O)O)C(=O)O InChI=1S/C6H9NO5/c1-3(8)7-4(6(11)12)2-5(9)10/h4H,2H2,1H3,(H,7,8)(H,9,10)(H,11,12) OTCCIMWXFLJLIA-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0401_00194 C10H13N4O8P 1.202 C1=NC2=C(C(=O)N1)N=CN2C3C(C(C(O3)COP(=O)(O)O)O)O InChI=1S/C10H13N4O8P/c15-6-4(1-21-23(18,19)20)22-10(7(6)16)14-3-13-5-8(14)11-2-12-9(5)17/h2-4,6-7,10,15-16H,1H2,(H,11,12,17)(H2,18,19,20) GRSZFWQUAKGDAV-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Nucleosides, nucleotides, and analogues (CHEMONTID:0000289) Purine nucleotides (CHEMONTID:0001506) Purine ribonucleotides (CHEMONTID:0001544) Purine ribonucleoside monophosphates (CHEMONTID:0001617) NA (NA) +0401_00195 C6H6N2O 1.206 C1=CC(=CN=C1)C(=O)N InChI=1S/C6H6N2O/c7-6(9)5-2-1-3-8-4-5/h1-4H,(H2,7,9) DFPAKSUCGFBDDF-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Pyridines and derivatives (CHEMONTID:0000089) Pyridinecarboxylic acids and derivatives (CHEMONTID:0001322) Pyridinecarboxamides (CHEMONTID:0001326) Nicotinamides (CHEMONTID:0002253) +0401_00196 C9H11NO4 1.207 C1=CC(=C(C=C1CC(C(=O)O)N)O)O InChI=1S/C9H11NO4/c10-6(9(13)14)3-5-1-2-7(11)8(12)4-5/h1-2,4,6,11-12H,3,10H2,(H,13,14) WTDRDQBEARUVNC-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0401_00197 C5H8O5 1.209 C(C(CC(=O)O)O)C(=O)O InChI=1S/C5H8O5/c6-3(1-4(7)8)2-5(9)10/h3,6H,1-2H2,(H,7,8)(H,9,10) ZQHYXNSQOIDNTL-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Hydroxy acids and derivatives (CHEMONTID:0000472) Beta hydroxy acids and derivatives (CHEMONTID:0001713) NA (NA) NA (NA) +0401_00198 C7H7NO3 1.211 C1=C(C=C(C=C1N)O)C(=O)O InChI=1S/C7H7NO3/c8-5-1-4(7(10)11)2-6(9)3-5/h1-3,9H,8H2,(H,10,11) QPEJHSFTZVMSJH-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Benzoic acids and derivatives (CHEMONTID:0000176) Hydroxybenzoic acid derivatives (CHEMONTID:0001248) NA (NA) +0401_00199 C6H7NO 1.222 C1=CC=C(C(=C1)N)O InChI=1S/C6H7NO/c7-5-3-1-2-4-6(5)8/h1-4,8H,7H2 CDAWCLOXVUBKRW-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Aniline and substituted anilines (CHEMONTID:0000284) NA (NA) NA (NA) +0401_00200 C4H6O4 1.24 C(CC(=O)O)C(=O)O InChI=1S/C4H6O4/c5-3(6)1-2-4(7)8/h1-2H2,(H,5,6)(H,7,8) KDYFGRWQOYBRFD-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Dicarboxylic acids and derivatives (CHEMONTID:0000346) NA (NA) NA (NA) +0401_00201 C8H13NO6 1.245 C(COC(=O)CCC(=O)O)C(C(=O)O)N InChI=1S/C8H13NO6/c9-5(8(13)14)3-4-15-7(12)2-1-6(10)11/h5H,1-4,9H2,(H,10,11)(H,13,14) GNISQJGXJIDKDJ-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0401_00202 C5H4N4O 1.265 C1=NC2=C(N1)C(=O)NC=N2 InChI=1S/C5H4N4O/c10-5-3-4(7-1-6-3)8-2-9-5/h1-2H,(H2,6,7,8,9,10) FDGQSTZJBFJUBT-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Imidazopyrimidines (CHEMONTID:0001797) Purines and purine derivatives (CHEMONTID:0000245) Purinones (CHEMONTID:0000597) Hypoxanthines (CHEMONTID:0000246) +0401_00203 C9H13N2O8P 1.27 C1C(C(OC1N2C=CC(=O)NC2=O)COP(=O)(O)O)O InChI=1S/C9H13N2O8P/c12-5-3-8(11-2-1-7(13)10-9(11)14)19-6(5)4-18-20(15,16)17/h1-2,5-6,8,12H,3-4H2,(H,10,13,14)(H2,15,16,17) JSRLJPSBLDHEIO-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Nucleosides, nucleotides, and analogues (CHEMONTID:0000289) Pyrimidine nucleotides (CHEMONTID:0001509) Pyrimidine deoxyribonucleotides (CHEMONTID:0002148) Pyrimidine deoxyribonucleoside monophosphates (CHEMONTID:0002151) Pyrimidine 2'-deoxyribonucleoside monophosphates (CHEMONTID:0002158) +0401_00204 C7H5NO4 1.313 C1=CC(=C(N=C1)C(=O)O)C(=O)O InChI=1S/C7H5NO4/c9-6(10)4-2-1-3-8-5(4)7(11)12/h1-3H,(H,9,10)(H,11,12) GJAWHXHKYYXBSV-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Pyridines and derivatives (CHEMONTID:0000089) Pyridinecarboxylic acids and derivatives (CHEMONTID:0001322) Pyridinecarboxylic acids (CHEMONTID:0002414) NA (NA) +0401_00205 C6H8O7 1.32 C(C(=O)O)C(CC(=O)O)(C(=O)O)O InChI=1S/C6H8O7/c7-3(8)1-6(13,5(11)12)2-4(9)10/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12) KRKNYBCHXYNGOX-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Tricarboxylic acids and derivatives (CHEMONTID:0001986) NA (NA) NA (NA) +0401_00206 C10H13N4O9P 1.353 C1=NC2=C(N1C3C(C(C(O3)COP(=O)(O)O)O)O)NC(=O)NC2=O InChI=1S/C10H13N4O9P/c15-5-3(1-22-24(19,20)21)23-9(6(5)16)14-2-11-4-7(14)12-10(18)13-8(4)17/h2-3,5-6,9,15-16H,1H2,(H2,19,20,21)(H2,12,13,17,18) DCTLYFZHFGENCW-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Nucleosides, nucleotides, and analogues (CHEMONTID:0000289) Purine nucleotides (CHEMONTID:0001506) Purine ribonucleotides (CHEMONTID:0001544) Purine ribonucleoside monophosphates (CHEMONTID:0001617) NA (NA) +0401_00207 C8H11NO3 1.387 CC1=NC=C(C(=C1O)CO)CO InChI=1S/C8H11NO3/c1-5-8(12)7(4-11)6(3-10)2-9-5/h2,10-12H,3-4H2,1H3 LXNHXLLTXMVWPM-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Pyridines and derivatives (CHEMONTID:0000089) Pyridoxines (CHEMONTID:0001948) NA (NA) NA (NA) +0401_00208 C5H4N2O4 1.399 C1=C(C(=O)NC(=O)N1)C(=O)O InChI=1S/C5H4N2O4/c8-3-2(4(9)10)1-6-5(11)7-3/h1H,(H,9,10)(H2,6,7,8,11) ZXYAAVBXHKCJJB-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Diazines (CHEMONTID:0001346) Pyrimidines and pyrimidine derivatives (CHEMONTID:0000075) Pyrimidinecarboxylic acids and derivatives (CHEMONTID:0001319) Pyrimidinecarboxylic acids (CHEMONTID:0002415) +0401_00209 C7H7NO3 1.399 C1=CC(=C(C(=C1)N)O)C(=O)O InChI=1S/C7H7NO3/c8-5-3-1-2-4(6(5)9)7(10)11/h1-3,9H,8H2,(H,10,11) IQGMRVWUTCYCST-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Benzoic acids and derivatives (CHEMONTID:0000176) Hydroxybenzoic acid derivatives (CHEMONTID:0001248) Salicylic acid and derivatives (CHEMONTID:0000487) +0401_00210 C11H19NO8 1.418 CC(C(=O)O)OC1C(C(OC(C1O)CO)O)NC(=O)C InChI=1S/C11H19NO8/c1-4(10(16)17)19-9-7(12-5(2)14)11(18)20-6(3-13)8(9)15/h4,6-9,11,13,15,18H,3H2,1-2H3,(H,12,14)(H,16,17) MNLRQHMNZILYPY-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbohydrates and carbohydrate conjugates (CHEMONTID:0000011) Aminosaccharides (CHEMONTID:0003305) Amino sugars (CHEMONTID:0001148) +0401_00211 C10H14N5O6P 1.42 C1C(C(OC1N2C=NC3=C(N=CN=C32)N)COP(=O)(O)O)O InChI=1S/C10H14N5O6P/c11-9-8-10(13-3-12-9)15(4-14-8)7-1-5(16)6(21-7)2-20-22(17,18)19/h3-7,16H,1-2H2,(H2,11,12,13)(H2,17,18,19) KHWCHTKSEGGWEX-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Nucleosides, nucleotides, and analogues (CHEMONTID:0000289) Purine nucleotides (CHEMONTID:0001506) Purine deoxyribonucleotides (CHEMONTID:0002134) Purine deoxyribonucleoside monophosphates (CHEMONTID:0002135) Purine 2'-deoxyribonucleoside monophosphates (CHEMONTID:0002141) +0401_00212 C5H7NO3 1.422 C1CC(=O)NC1C(=O)O InChI=1S/C5H7NO3/c7-4-2-1-3(6-4)5(8)9/h3H,1-2H2,(H,6,7)(H,8,9) ODHCTXKNWHHXJC-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0401_00213 C5H7NO3 1.422 C1CC(=O)NC1C(=O)O InChI=1S/C5H7NO3/c7-4-2-1-3(6-4)5(8)9/h3H,1-2H2,(H,6,7)(H,8,9) ODHCTXKNWHHXJC-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0401_00214 C5H7NO3 1.422 C1CC(=O)NC1C(=O)O InChI=1S/C5H7NO3/c7-4-2-1-3(6-4)5(8)9/h3H,1-2H2,(H,6,7)(H,8,9) ODHCTXKNWHHXJC-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0401_00215 C4H4O4 1.429 C(=CC(=O)O)C(=O)O InChI=1S/C4H4O4/c5-3(6)1-2-4(7)8/h1-2H,(H,5,6)(H,7,8) VZCYOOQTPOCHFL-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Dicarboxylic acids and derivatives (CHEMONTID:0000346) NA (NA) NA (NA) +0401_00216 C10H12N2O4 1.432 C1=CC(=C(C(=C1)O)N)C(=O)CC(C(=O)O)N InChI=1S/C10H12N2O4/c11-6(10(15)16)4-8(14)5-2-1-3-7(13)9(5)12/h1-3,6,13H,4,11-12H2,(H,15,16) VCKPUUFAIGNJHC-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbonyl compounds (CHEMONTID:0001831) Ketones (CHEMONTID:0000118) Aryl ketones (CHEMONTID:0003670) +0401_00217 C9H14N4O5 1.438 C1=NC(=C(N1C2C(C(C(O2)CO)O)O)N)C(=O)N InChI=1S/C9H14N4O5/c10-7-4(8(11)17)12-2-13(7)9-6(16)5(15)3(1-14)18-9/h2-3,5-6,9,14-16H,1,10H2,(H2,11,17) RTRQQBHATOEIAF-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Nucleosides, nucleotides, and analogues (CHEMONTID:0000289) Imidazole ribonucleosides and ribonucleotides (CHEMONTID:0001997) 1-ribosyl-imidazolecarboxamides (CHEMONTID:0001420) NA (NA) NA (NA) +0401_00218 C11H19N3O6 1.447 CCC(C(=O)NCC(=O)O)NC(=O)CCC(C(=O)O)N InChI=1S/C11H19N3O6/c1-2-7(10(18)13-5-9(16)17)14-8(15)4-3-6(12)11(19)20/h6-7H,2-5,12H2,1H3,(H,13,18)(H,14,15)(H,16,17)(H,19,20) JCMUOFQHZLPHQP-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Peptides (CHEMONTID:0000348) Oligopeptides (CHEMONTID:0004831) +0401_00219 C10H13NO2 1.461 CC1C2=CC(=C(C=C2CCN1)O)O InChI=1S/C10H13NO2/c1-6-8-5-10(13)9(12)4-7(8)2-3-11-6/h4-6,11-13H,2-3H2,1H3 IBRKLUSXDYATLG-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Tetrahydroisoquinolines (CHEMONTID:0002955) NA (NA) NA (NA) NA (NA) +0401_00220 C4H6N2O2 1.481 CN1CC(=O)NC1=O InChI=1S/C4H6N2O2/c1-6-2-3(7)5-4(6)8/h2H2,1H3,(H,5,7,8) RHYBFKMFHLPQPH-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Azolines (CHEMONTID:0002490) Imidazolines (CHEMONTID:0000079) NA (NA) NA (NA) +0401_00221 C7H11NO5 1.485 CC(=O)NC(CCC(=O)O)C(=O)O InChI=1S/C7H11NO5/c1-4(9)8-5(7(12)13)2-3-6(10)11/h5H,2-3H2,1H3,(H,8,9)(H,10,11)(H,12,13) RFMMMVDNIPUKGG-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0401_00222 C9H11NO3 1.489 C1=CC(=CC=C1CC(C(=O)O)N)O InChI=1S/C9H11NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13) OUYCCCASQSFEME-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0401_00223 C8H11NO 1.51 C1=CC(=CC=C1CCN)O InChI=1S/C8H11NO/c9-6-5-7-1-3-8(10)4-2-7/h1-4,10H,5-6,9H2 DZGWFCGJZKJUFP-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Phenethylamines (CHEMONTID:0000186) NA (NA) NA (NA) +0401_00224 C9H12N2O6 1.515 C1=CN(C(=O)NC1=O)C2C(C(C(O2)CO)O)O InChI=1S/C9H12N2O6/c12-3-4-6(14)7(15)8(17-4)11-2-1-5(13)10-9(11)16/h1-2,4,6-8,12,14-15H,3H2,(H,10,13,16) DRTQHJPVMGBUCF-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Nucleosides, nucleotides, and analogues (CHEMONTID:0000289) Pyrimidine nucleosides (CHEMONTID:0000480) NA (NA) NA (NA) NA (NA) +0401_00225 C10H12N5O6P 1.518 C1=NC(=C2C(=N1)N(C=N2)C3C4C(C(O3)CO)OP(=O)(O4)O)N InChI=1S/C10H12N5O6P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7-6(4(1-16)19-10)20-22(17,18)21-7/h2-4,6-7,10,16H,1H2,(H,17,18)(H2,11,12,13) KMYWVDDIPVNLME-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Nucleosides, nucleotides, and analogues (CHEMONTID:0000289) Purine nucleotides (CHEMONTID:0001506) Cyclic purine nucleotides (CHEMONTID:0001491) 2',3'-cyclic purine nucleotides (CHEMONTID:0001494) NA (NA) +0401_00226 C10H12N2O 1.52 CN1C(CCC1=O)C2=CN=CC=C2 InChI=1S/C10H12N2O/c1-12-9(4-5-10(12)13)8-3-2-6-11-7-8/h2-3,6-7,9H,4-5H2,1H3 UIKROCXWUNQSPJ-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Pyridines and derivatives (CHEMONTID:0000089) Pyrrolidinylpyridines (CHEMONTID:0001975) NA (NA) NA (NA) +0401_00227 C14H20N6O5S 1.522 C1=NC(=C2C(=N1)N(C=N2)C3C(C(C(O3)CSCCC(C(=O)O)N)O)O)N InChI=1S/C14H20N6O5S/c15-6(14(23)24)1-2-26-3-7-9(21)10(22)13(25-7)20-5-19-8-11(16)17-4-18-12(8)20/h4-7,9-10,13,21-22H,1-3,15H2,(H,23,24)(H2,16,17,18) ZJUKTBDSGOFHSH-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Nucleosides, nucleotides, and analogues (CHEMONTID:0000289) 5'-deoxyribonucleosides (CHEMONTID:0004502) 5'-deoxy-5'-thionucleosides (CHEMONTID:0004503) NA (NA) NA (NA) +0401_00228 C5H9NO3 1.534 CCC(=O)NCC(=O)O InChI=1S/C5H9NO3/c1-2-4(7)6-3-5(8)9/h2-3H2,1H3,(H,6,7)(H,8,9) WOMAZEJKVZLLFE-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0401_00229 C16H22N6O4 1.55 C1CC(N(C1)C(=O)C(CC2=CN=CN2)NC(=O)C3CCC(=O)N3)C(=O)N InChI=1S/C16H22N6O4/c17-14(24)12-2-1-5-22(12)16(26)11(6-9-7-18-8-19-9)21-15(25)10-3-4-13(23)20-10/h7-8,10-12H,1-6H2,(H2,17,24)(H,18,19)(H,20,23)(H,21,25) XNSAINXGIQZQOO-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Peptides (CHEMONTID:0000348) Oligopeptides (CHEMONTID:0004831) +0401_00230 C8H8N2O3 1.556 C1=CC(=CN=C1)C(=O)NCC(=O)O InChI=1S/C8H8N2O3/c11-7(12)5-10-8(13)6-2-1-3-9-4-6/h1-4H,5H2,(H,10,13)(H,11,12) ZBSGKPYXQINNGF-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0401_00231 C6H5N5O 1.563 C1=CN=C2C(=N1)C(=O)NC(=N2)N InChI=1S/C6H5N5O/c7-6-10-4-3(5(12)11-6)8-1-2-9-4/h1-2H,(H3,7,9,10,11,12) HNXQXTQTPAJEJL-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Pteridines and derivatives (CHEMONTID:0000109) Pterins and derivatives (CHEMONTID:0000110) NA (NA) NA (NA) +0401_00232 C10H15NO 1.577 CN(C)CCC1=CC=C(C=C1)O InChI=1S/C10H15NO/c1-11(2)8-7-9-3-5-10(12)6-4-9/h3-6,12H,7-8H2,1-2H3 KUBCEEMXQZUPDQ-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Phenethylamines (CHEMONTID:0000186) NA (NA) NA (NA) +0401_00233 C10H19NO4 1.587 CCC(=O)OC(CC(=O)[O-])C[N+](C)(C)C InChI=1S/C10H19NO4/c1-5-10(14)15-8(6-9(12)13)7-11(2,3)4/h8H,5-7H2,1-4H3 UFAHZIUFPNSHSL-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) 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C1C2C(C(C(O2)N3C=NC4=C3N=C(NC4=O)N)O)OP(=O)(O1)O InChI=1S/C10H12N5O7P/c11-10-13-7-4(8(17)14-10)12-2-15(7)9-5(16)6-3(21-9)1-20-23(18,19)22-6/h2-3,5-6,9,16H,1H2,(H,18,19)(H3,11,13,14,17) ZOOGRGPOEVQQDX-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Nucleosides, nucleotides, and analogues (CHEMONTID:0000289) Purine nucleotides (CHEMONTID:0001506) Cyclic purine nucleotides (CHEMONTID:0001491) 3',5'-cyclic purine nucleotides (CHEMONTID:0001502) NA (NA) +0401_00265 C6H11NO3 1.698 CC(=O)NCCCC(=O)O InChI=1S/C6H11NO3/c1-5(8)7-4-2-3-6(9)10/h2-4H2,1H3,(H,7,8)(H,9,10) UZTFMUBKZQVKLK-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Gamma amino acids and derivatives (CHEMONTID:0001880) +0401_00266 C8H9NO4 1.703 CC1=NC=C(C(=C1O)C(=O)O)CO InChI=1S/C8H9NO4/c1-4-7(11)6(8(12)13)5(3-10)2-9-4/h2,10-11H,3H2,1H3,(H,12,13) HXACOUQIXZGNBF-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Pyridines and derivatives (CHEMONTID:0000089) Pyridinecarboxylic acids and derivatives (CHEMONTID:0001322) Pyridinecarboxylic acids (CHEMONTID:0002414) NA (NA) +0401_00267 C5H5NO 1.703 C1=CC(=O)NC=C1 InChI=1S/C5H5NO/c7-5-3-1-2-4-6-5/h1-4H,(H,6,7) UBQKCCHYAOITMY-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Pyridines and derivatives (CHEMONTID:0000089) Hydropyridines (CHEMONTID:0002224) Pyridinones (CHEMONTID:0001160) NA (NA) +0401_00268 C7H9N 1.704 C1=CC=C(C=C1)CN InChI=1S/C7H9N/c8-6-7-4-2-1-3-5-7/h1-5H,6,8H2 WGQKYBSKWIADBV-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Phenylmethylamines (CHEMONTID:0000185) NA (NA) NA (NA) +0401_00269 C6H5NO3 1.71 C1=CC(=O)NC=C1C(=O)O InChI=1S/C6H5NO3/c8-5-2-1-4(3-7-5)6(9)10/h1-3H,(H,7,8)(H,9,10) BLHCMGRVFXRYRN-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Pyridines and derivatives (CHEMONTID:0000089) Pyridinecarboxylic acids and derivatives (CHEMONTID:0001322) Pyridinecarboxylic acids (CHEMONTID:0002414) NA (NA) +0401_00270 C9H8O 1.711 C1=CC=C(C=C1)C=CC=O InChI=1S/C9H8O/c10-8-4-7-9-5-2-1-3-6-9/h1-8H KJPRLNWUNMBNBZ-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Cinnamaldehydes (CHEMONTID:0000029) NA (NA) NA (NA) NA (NA) +0401_00271 C6H10O3 1.721 CC1(CCOC(=O)C1)O InChI=1S/C6H10O3/c1-6(8)2-3-9-5(7)4-6/h8H,2-4H2,1H3 JYVXNLLUYHCIIH-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Lactones (CHEMONTID:0000050) Delta valerolactones (CHEMONTID:0001244) NA (NA) NA (NA) +0401_00272 C6H10O3 1.721 CC1(CCOC(=O)C1)O InChI=1S/C6H10O3/c1-6(8)2-3-9-5(7)4-6/h8H,2-4H2,1H3 JYVXNLLUYHCIIH-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Lactones (CHEMONTID:0000050) Delta valerolactones (CHEMONTID:0001244) NA (NA) NA (NA) +0401_00273 C6H6N4O2 1.732 CN1C=NC2=C1C(=O)NC(=O)N2 InChI=1S/C6H6N4O2/c1-10-2-7-4-3(10)5(11)9-6(12)8-4/h2H,1H3,(H2,8,9,11,12) PFWLFWPASULGAN-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Imidazopyrimidines (CHEMONTID:0001797) Purines and purine derivatives (CHEMONTID:0000245) Xanthines (CHEMONTID:0000247) NA (NA) +0401_00274 C6H6O3 1.741 C1=CC(=C(C(=C1)O)O)O InChI=1S/C6H6O3/c7-4-2-1-3-5(8)6(4)9/h1-3,7-9H WQGWDDDVZFFDIG-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Phenols (CHEMONTID:0000134) Benzenetriols and derivatives (CHEMONTID:0001310) Pyrogallols and derivatives (CHEMONTID:0000397) 5-unsubstituted pyrrogallols (CHEMONTID:0004657) +0401_00275 C4H6O4 1.742 CC(C(=O)O)C(=O)O InChI=1S/C4H6O4/c1-2(3(5)6)4(7)8/h2H,1H3,(H,5,6)(H,7,8) ZIYVHBGGAOATLY-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Dicarboxylic acids and derivatives (CHEMONTID:0000346) NA (NA) NA (NA) +0401_00276 C8H11NO 1.745 C1=CC=C(C=C1)C(CN)O InChI=1S/C8H11NO/c9-6-8(10)7-4-2-1-3-5-7/h1-5,8,10H,6,9H2 ULSIYEODSMZIPX-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic nitrogen compounds (CHEMONTID:0004707) Organonitrogen compounds (CHEMONTID:0000278) Amines (CHEMONTID:0002449) Aralkylamines (CHEMONTID:0003899) NA (NA) +0401_00277 C10H12N4O6 1.75 C1=NC2=C(N1C3C(C(C(O3)CO)O)O)NC(=O)NC2=O InChI=1S/C10H12N4O6/c15-1-3-5(16)6(17)9(20-3)14-2-11-4-7(14)12-10(19)13-8(4)18/h2-3,5-6,9,15-17H,1H2,(H2,12,13,18,19) UBORTCNDUKBEOP-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Nucleosides, nucleotides, and analogues (CHEMONTID:0000289) Purine nucleosides (CHEMONTID:0000479) NA (NA) NA (NA) NA (NA) +0401_00278 C7H6O3 1.765 C1=CC=C(C(=C1)C(=O)O)O InChI=1S/C7H6O3/c8-6-4-2-1-3-5(6)7(9)10/h1-4,8H,(H,9,10) YGSDEFSMJLZEOE-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Benzoic acids and derivatives (CHEMONTID:0000176) Hydroxybenzoic acid derivatives (CHEMONTID:0001248) Salicylic acid and derivatives (CHEMONTID:0000487) +0401_00279 C13H21N3O 1.799 CCN(CC)CCNC(=O)C1=CC=C(C=C1)N InChI=1S/C13H21N3O/c1-3-16(4-2)10-9-15-13(17)11-5-7-12(14)8-6-11/h5-8H,3-4,9-10,14H2,1-2H3,(H,15,17) REQCZEXYDRLIBE-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Benzoic acids and derivatives (CHEMONTID:0000176) Aminobenzoic acids and derivatives (CHEMONTID:0000281) Aminobenzamides (CHEMONTID:0001917) +0401_00280 C6H6N4O2 1.821 CN1C2=C(C(=O)NC1=O)NC=N2 InChI=1S/C6H6N4O2/c1-10-4-3(7-2-8-4)5(11)9-6(10)12/h2H,1H3,(H,7,8)(H,9,11,12) GMSNIKWWOQHZGF-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Imidazopyrimidines (CHEMONTID:0001797) Purines and purine derivatives (CHEMONTID:0000245) Xanthines (CHEMONTID:0000247) NA (NA) +0401_00281 C15H23N3O4S 1.999 CCN1CCCC1CNC(=O)C2=C(C=CC(=C2)S(=O)(=O)N)OC InChI=1S/C15H23N3O4S/c1-3-18-8-4-5-11(18)10-17-15(19)13-9-12(23(16,20)21)6-7-14(13)22-2/h6-7,9,11H,3-5,8,10H2,1-2H3,(H,17,19)(H2,16,20,21) BGRJTUBHPOOWDU-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Benzenesulfonamides (CHEMONTID:0000031) NA (NA) NA (NA) +0401_00282 C4H5NO4S 2 CC1=CC(=O)NS(=O)(=O)O1 InChI=1S/C4H5NO4S/c1-3-2-4(6)5-10(7,8)9-3/h2H,1H3,(H,5,6) YGCFIWIQZPHFLU-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Organic sulfuric acids and derivatives (CHEMONTID:0000403) NA (NA) NA (NA) NA (NA) +0401_00283 C10H13N5O3 2.034 CC1C(C(C(O1)N2C=NC3=C(N=CN=C32)N)O)O InChI=1S/C10H13N5O3/c1-4-6(16)7(17)10(18-4)15-3-14-5-8(11)12-2-13-9(5)15/h2-4,6-7,10,16-17H,1H3,(H2,11,12,13) XGYIMTFOTBMPFP-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Nucleosides, nucleotides, and analogues (CHEMONTID:0000289) 5'-deoxyribonucleosides (CHEMONTID:0004502) NA (NA) NA (NA) NA (NA) +0401_00284 C10H12N2O3 2.043 C1=CC=C(C(=C1)C(=O)CC(C(=O)O)N)N InChI=1S/C10H12N2O3/c11-7-4-2-1-3-6(7)9(13)5-8(12)10(14)15/h1-4,8H,5,11-12H2,(H,14,15) YGPSJZOEDVAXAB-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbonyl compounds (CHEMONTID:0001831) Ketones (CHEMONTID:0000118) Aryl ketones (CHEMONTID:0003670) +0401_00285 C13H22N4O3S 2.069 CNC(=C[N+](=O)[O-])NCCSCC1=CC=C(O1)CN(C)C InChI=1S/C13H22N4O3S/c1-14-13(9-17(18)19)15-6-7-21-10-12-5-4-11(20-12)8-16(2)3/h4-5,9,14-15H,6-8,10H2,1-3H3 VMXUWOKSQNHOCA-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic nitrogen compounds (CHEMONTID:0004707) Organonitrogen compounds (CHEMONTID:0000278) Amines (CHEMONTID:0002449) Aralkylamines (CHEMONTID:0003899) NA (NA) +0401_00286 C8H8O4 2.078 C1=CC(=C(C=C1O)CC(=O)O)O InChI=1S/C8H8O4/c9-6-1-2-7(10)5(3-6)4-8(11)12/h1-3,9-10H,4H2,(H,11,12) IGMNYECMUMZDDF-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Phenylacetic acids (CHEMONTID:0000418) 2(hydroxyphenyl)acetic acids (CHEMONTID:0004644) NA (NA) +0401_00287 C13H21NO3 2.09 CC(C)(C)NCC(C1=CC(=C(C=C1)O)CO)O InChI=1S/C13H21NO3/c1-13(2,3)14-7-12(17)9-4-5-11(16)10(6-9)8-15/h4-6,12,14-17H,7-8H2,1-3H3 NDAUXUAQIAJITI-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Benzyl alcohols (CHEMONTID:0000033) NA (NA) NA (NA) +0401_00288 C14H22N2O3 2.108 CC(C)NCC(COC1=CC=C(C=C1)CC(=O)N)O InChI=1S/C14H22N2O3/c1-10(2)16-8-12(17)9-19-13-5-3-11(4-6-13)7-14(15)18/h3-6,10,12,16-17H,7-9H2,1-2H3,(H2,15,18) METKIMKYRPQLGS-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Phenylacetamides (CHEMONTID:0002363) NA (NA) NA (NA) +0401_00289 C10H14N2O5 2.108 CC1=CN(C(=O)NC1=O)C2CC(C(O2)CO)O InChI=1S/C10H14N2O5/c1-5-3-12(10(16)11-9(5)15)8-2-6(14)7(4-13)17-8/h3,6-8,13-14H,2,4H2,1H3,(H,11,15,16) IQFYYKKMVGJFEH-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Nucleosides, nucleotides, and analogues (CHEMONTID:0000289) Pyrimidine nucleosides (CHEMONTID:0000480) Pyrimidine 2'-deoxyribonucleosides (CHEMONTID:0002180) NA (NA) NA (NA) +0401_00290 C11H13NO3 2.112 C1=CC=C(C=C1)CCC(=O)NCC(=O)O InChI=1S/C11H13NO3/c13-10(12-8-11(14)15)7-6-9-4-2-1-3-5-9/h1-5H,6-8H2,(H,12,13)(H,14,15) YEIQSAXUPKPPBN-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0401_00291 C11H15N5O4 2.115 CN1C=NC2=C(C1=N)N=CN2C3C(C(C(O3)CO)O)O InChI=1S/C11H15N5O4/c1-15-3-14-10-6(9(15)12)13-4-16(10)11-8(19)7(18)5(2-17)20-11/h3-5,7-8,11-12,17-19H,2H2,1H3 GFYLSDSUCHVORB-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Nucleosides, nucleotides, and analogues (CHEMONTID:0000289) Purine nucleosides (CHEMONTID:0000479) NA (NA) NA (NA) NA (NA) +0401_00292 C3H7O7P 2.153 C(C(C(=O)O)OP(=O)(O)O)O InChI=1S/C3H7O7P/c4-1-2(3(5)6)10-11(7,8)9/h2,4H,1H2,(H,5,6)(H2,7,8,9) GXIURPTVHJPJLF-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbohydrates and carbohydrate conjugates (CHEMONTID:0000011) Sugar acids and derivatives (CHEMONTID:0000215) NA (NA) +0401_00293 C6H11NO3 2.205 CCCC(=O)NCC(=O)O InChI=1S/C6H11NO3/c1-2-3-5(8)7-4-6(9)10/h2-4H2,1H3,(H,7,8)(H,9,10) WPSSBBPLVMTKRN-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0401_00294 C11H13N3O 2.211 C1=CC=C2C(=C1)C(=CN2)CC(C(=O)N)N InChI=1S/C11H13N3O/c12-9(11(13)15)5-7-6-14-10-4-2-1-3-8(7)10/h1-4,6,9,14H,5,12H2,(H2,13,15) JLSKPBDKNIXMBS-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Indoles and derivatives (CHEMONTID:0000211) Tryptamines and derivatives (CHEMONTID:0000183) NA (NA) NA (NA) +0401_00295 C6H6O4 2.212 C1=C(OC(=C1)C(=O)O)CO InChI=1S/C6H6O4/c7-3-4-1-2-5(10-4)6(8)9/h1-2,7H,3H2,(H,8,9) PCSKKIUURRTAEM-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Furans (CHEMONTID:0000076) Furoic acid and derivatives (CHEMONTID:0004758) Furoic acids (CHEMONTID:0001448) NA (NA) +0401_00296 C7H7NO2 2.214 C1=CC(=CC=C1C(=O)O)N InChI=1S/C7H7NO2/c8-6-3-1-5(2-4-6)7(9)10/h1-4H,8H2,(H,9,10) ALYNCZNDIQEVRV-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Benzoic acids and derivatives (CHEMONTID:0000176) Aminobenzoic acids and derivatives (CHEMONTID:0000281) Aminobenzoic acids (CHEMONTID:0002948) +0401_00297 C9H10N2O5 2.214 C1=CC(=C(C=C1CC(C(=O)O)N)[N+](=O)[O-])O InChI=1S/C9H10N2O5/c10-6(9(13)14)3-5-1-2-8(12)7(4-5)11(15)16/h1-2,4,6,12H,3,10H2,(H,13,14) FBTSQILOGYXGMD-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0401_00298 C7H8N4O3 2.265 CN1C2=C(C(=O)N(C1=O)C)NC(=O)N2 InChI=1S/C7H8N4O3/c1-10-4-3(8-6(13)9-4)5(12)11(2)7(10)14/h1-2H3,(H2,8,9,13) OTSBKHHWSQYEHK-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Imidazopyrimidines (CHEMONTID:0001797) Purines and purine derivatives (CHEMONTID:0000245) Xanthines (CHEMONTID:0000247) NA (NA) +0401_00299 C9H10N2O4 2.275 C1=CC(=CC=C1CC(C(=O)O)N)[N+](=O)[O-] InChI=1S/C9H10N2O4/c10-8(9(12)13)5-6-1-3-7(4-2-6)11(14)15/h1-4,8H,5,10H2,(H,12,13) GTVVZTAFGPQSPC-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0401_00300 C5H8O4 2.297 CC(CC(=O)O)C(=O)O InChI=1S/C5H8O4/c1-3(5(8)9)2-4(6)7/h3H,2H2,1H3,(H,6,7)(H,8,9) WXUAQHNMJWJLTG-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Fatty Acyls (CHEMONTID:0003909) Fatty acids and conjugates (CHEMONTID:0000262) Branched fatty acids (CHEMONTID:0000338) Methyl-branched fatty acids (CHEMONTID:0003544) +0401_00301 C7H8N4O2 2.305 CN1C=NC2=C1C(=O)NC(=O)N2C InChI=1S/C7H8N4O2/c1-10-3-8-5-4(10)6(12)9-7(13)11(5)2/h3H,1-2H3,(H,9,12,13) YAPQBXQYLJRXSA-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Imidazopyrimidines (CHEMONTID:0001797) Purines and purine derivatives (CHEMONTID:0000245) Xanthines (CHEMONTID:0000247) NA (NA) +0401_00302 C9H13N 2.32 CNCCC1=CC=CC=C1 InChI=1S/C9H13N/c1-10-8-7-9-5-3-2-4-6-9/h2-6,10H,7-8H2,1H3 SASNBVQSOZSTPD-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Phenethylamines (CHEMONTID:0000186) NA (NA) NA (NA) +0401_00303 C10H15N 2.332 CN(C)CCC1=CC=CC=C1 InChI=1S/C10H15N/c1-11(2)9-8-10-6-4-3-5-7-10/h3-7H,8-9H2,1-2H3 TXOFSCODFRHERQ-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Phenethylamines (CHEMONTID:0000186) NA (NA) NA (NA) +0401_00304 C8H9NO2 2.346 CC(=O)NC1=CC=C(C=C1)O InChI=1S/C8H9NO2/c1-6(10)9-7-2-4-8(11)5-3-7/h2-5,11H,1H3,(H,9,10) RZVAJINKPMORJF-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Phenols (CHEMONTID:0000134) 1-hydroxy-2-unsubstituted benzenoids (CHEMONTID:0004646) NA (NA) NA (NA) +0401_00305 C9H17NO5 2.37 CC(C)(CO)C(C(=O)NCCC(=O)O)O InChI=1S/C9H17NO5/c1-9(2,5-11)7(14)8(15)10-4-3-6(12)13/h7,11,14H,3-5H2,1-2H3,(H,10,15)(H,12,13) GHOKWGTUZJEAQD-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Beta amino acids and derivatives (CHEMONTID:0001878) +0401_00306 C9H17NO5 2.37 CC(C)(CO)C(C(=O)NCCC(=O)O)O InChI=1S/C9H17NO5/c1-9(2,5-11)7(14)8(15)10-4-3-6(12)13/h7,11,14H,3-5H2,1-2H3,(H,10,15)(H,12,13) GHOKWGTUZJEAQD-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Beta amino acids and derivatives (CHEMONTID:0001878) +0401_00307 C8H17NO2 2.373 C(CCCC(=O)O)CCCN InChI=1S/C8H17NO2/c9-7-5-3-1-2-4-6-8(10)11/h1-7,9H2,(H,10,11) UQXNEWQGGVUVQA-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Fatty Acyls (CHEMONTID:0003909) Fatty acids and conjugates (CHEMONTID:0000262) Medium-chain fatty acids (CHEMONTID:0003086) NA (NA) +0401_00308 C7H7NO3 2.389 C1=CC(=C(C(=C1)O)N)C(=O)O InChI=1S/C7H7NO3/c8-6-4(7(10)11)2-1-3-5(6)9/h1-3,9H,8H2,(H,10,11) WJXSWCUQABXPFS-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Benzoic acids and derivatives (CHEMONTID:0000176) Hydroxybenzoic acid derivatives (CHEMONTID:0001248) NA (NA) +0401_00309 C7H6O5 2.437 C1=CC(=C(C(=C1C(=O)O)O)O)O InChI=1S/C7H6O5/c8-4-2-1-3(7(11)12)5(9)6(4)10/h1-2,8-10H,(H,11,12) BRRSNXCXLSVPFC-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Benzoic acids and derivatives (CHEMONTID:0000176) Hydroxybenzoic acid derivatives (CHEMONTID:0001248) Salicylic acid and derivatives (CHEMONTID:0000487) +0401_00310 C6H8O4 2.486 C(C=CCC(=O)O)C(=O)O InChI=1S/C6H8O4/c7-5(8)3-1-2-4-6(9)10/h1-2H,3-4H2,(H,7,8)(H,9,10) YHGNXQAFNHCBTK-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Fatty Acyls (CHEMONTID:0003909) Fatty acids and conjugates (CHEMONTID:0000262) Medium-chain fatty acids (CHEMONTID:0003086) NA (NA) +0401_00311 C7H7NO3 2.489 C1=CC(=C(C=C1N)O)C(=O)O InChI=1S/C7H7NO3/c8-4-1-2-5(7(10)11)6(9)3-4/h1-3,9H,8H2,(H,10,11) WUBBRNOQWQTFEX-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Benzoic acids and derivatives (CHEMONTID:0000176) Hydroxybenzoic acid derivatives (CHEMONTID:0001248) Salicylic acid and derivatives (CHEMONTID:0000487) +0401_00312 C11H12N2O2 2.505111111 C1=CC=C2C(=C1)C(=CN2)CC(C(=O)O)N InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15) QIVBCDIJIAJPQS-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Indoles and derivatives (CHEMONTID:0000211) Indolyl carboxylic acids and derivatives (CHEMONTID:0001290) NA (NA) NA (NA) +0401_00313 C4H8O4 2.508 C(CO)C(C(=O)O)O InChI=1S/C4H8O4/c5-2-1-3(6)4(7)8/h3,5-6H,1-2H2,(H,7,8) UFYGCFHQAXXBCF-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Hydroxy acids and derivatives (CHEMONTID:0000472) Short-chain hydroxy acids and derivatives (CHEMONTID:0000266) NA (NA) NA (NA) +0401_00314 C7H8N4O3 2.561 CN1C2=C(NC1=O)NC(=O)N(C2=O)C InChI=1S/C7H8N4O3/c1-10-3-4(8-6(10)13)9-7(14)11(2)5(3)12/h1-2H3,(H,8,13)(H,9,14) NOFNCLGCUJJPKU-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Imidazopyrimidines (CHEMONTID:0001797) Purines and purine derivatives (CHEMONTID:0000245) Xanthines (CHEMONTID:0000247) NA (NA) +0401_00315 C5H10O3 2.58 CCC(C)(C(=O)O)O InChI=1S/C5H10O3/c1-3-5(2,8)4(6)7/h8H,3H2,1-2H3,(H,6,7) MBIQENSCDNJOIY-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Fatty Acyls (CHEMONTID:0003909) Fatty acids and conjugates (CHEMONTID:0000262) Hydroxy fatty acids (CHEMONTID:0000341) NA (NA) +0401_00316 C11H12N2O2 2.581 C1=CC=C2C(=C1)C(=CN2)CC(C(=O)O)N InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15) QIVBCDIJIAJPQS-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Indoles and derivatives (CHEMONTID:0000211) Indolyl carboxylic acids and derivatives (CHEMONTID:0001290) NA (NA) NA (NA) +0401_00317 C11H14N2 2.582 CNCCC1=CNC2=CC=CC=C21 InChI=1S/C11H14N2/c1-12-7-6-9-8-13-11-5-3-2-4-10(9)11/h2-5,8,12-13H,6-7H2,1H3 NCIKQJBVUNUXLW-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Indoles and derivatives (CHEMONTID:0000211) Tryptamines and derivatives (CHEMONTID:0000183) NA (NA) NA (NA) +0401_00318 C10H12N2 2.588 C1=CC=C2C(=C1)C(=CN2)CCN InChI=1S/C10H12N2/c11-6-5-8-7-12-10-4-2-1-3-9(8)10/h1-4,7,12H,5-6,11H2 APJYDQYYACXCRM-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Indoles and derivatives (CHEMONTID:0000211) Tryptamines and derivatives (CHEMONTID:0000183) NA (NA) NA (NA) +0401_00319 C6H6O3 2.595 CC1=C(C(=O)C=CO1)O InChI=1S/C6H6O3/c1-4-6(8)5(7)2-3-9-4/h2-3,8H,1H3 XPCTZQVDEJYUGT-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Pyrans (CHEMONTID:0000086) Pyranones and derivatives (CHEMONTID:0000481) NA (NA) NA (NA) +0401_00320 C7H8N4O2 2.596 CN1C=NC2=C1C(=O)N(C(=O)N2)C InChI=1S/C7H8N4O2/c1-10-3-8-5-4(10)6(12)11(2)7(13)9-5/h3H,1-2H3,(H,9,13) QUNWUDVFRNGTCO-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Imidazopyrimidines (CHEMONTID:0001797) Purines and purine derivatives (CHEMONTID:0000245) Xanthines (CHEMONTID:0000247) NA (NA) +0401_00321 C6H11NO3S 2.597 CSCCC(C(=O)O)NC=O InChI=1S/C6H11NO3S/c1-11-3-2-5(6(9)10)7-4-8/h4-5H,2-3H2,1H3,(H,7,8)(H,9,10) PYUSHNKNPOHWEZ-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0401_00322 C6H10O4 2.598 C(CCC(=O)O)CC(=O)O InChI=1S/C6H10O4/c7-5(8)3-1-2-4-6(9)10/h1-4H2,(H,7,8)(H,9,10) WNLRTRBMVRJNCN-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Fatty Acyls (CHEMONTID:0003909) Fatty acids and conjugates (CHEMONTID:0000262) Medium-chain fatty acids (CHEMONTID:0003086) NA (NA) +0401_00323 C15H16O9 2.599 C1=CC(=O)OC2=CC(=C(C=C21)OC3C(C(C(C(O3)CO)O)O)O)O InChI=1S/C15H16O9/c16-5-10-12(19)13(20)14(21)15(24-10)23-9-3-6-1-2-11(18)22-8(6)4-7(9)17/h1-4,10,12-17,19-21H,5H2 XHCADAYNFIFUHF-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Coumarins and derivatives (CHEMONTID:0000145) Coumarin glycosides (CHEMONTID:0001743) NA (NA) NA (NA) +0401_00324 C11H15N5O3S 2.6 CSCC1C(C(C(O1)N2C=NC3=C(N=CN=C32)N)O)O InChI=1S/C11H15N5O3S/c1-20-2-5-7(17)8(18)11(19-5)16-4-15-6-9(12)13-3-14-10(6)16/h3-5,7-8,11,17-18H,2H2,1H3,(H2,12,13,14) WUUGFSXJNOTRMR-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Nucleosides, nucleotides, and analogues (CHEMONTID:0000289) 5'-deoxyribonucleosides (CHEMONTID:0004502) 5'-deoxy-5'-thionucleosides (CHEMONTID:0004503) NA (NA) NA (NA) +0401_00325 C6H6O2 2.604 C1=CC(=CC=C1O)O InChI=1S/C6H6O2/c7-5-1-2-6(8)4-3-5/h1-4,7-8H QIGBRXMKCJKVMJ-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Phenols (CHEMONTID:0000134) Benzenediols (CHEMONTID:0001286) Hydroquinones (CHEMONTID:0000136) NA (NA) +0401_00326 C9H9NO4 2.624 C1=CC=C(C=C1)C(=O)NC(C(=O)O)O InChI=1S/C9H9NO4/c11-7(10-8(12)9(13)14)6-4-2-1-3-5-6/h1-5,8,12H,(H,10,11)(H,13,14) GCWCVCCEIQXUQU-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Benzoic acids and derivatives (CHEMONTID:0000176) Benzamides (CHEMONTID:0000178) Hippuric acids and derivatives (CHEMONTID:0000179) +0401_00327 C13H18O7 2.628 C1=CC=C(C(=C1)CO)OC2C(C(C(C(O2)CO)O)O)O InChI=1S/C13H18O7/c14-5-7-3-1-2-4-8(7)19-13-12(18)11(17)10(16)9(6-15)20-13/h1-4,9-18H,5-6H2 NGFMICBWJRZIBI-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbohydrates and carbohydrate conjugates (CHEMONTID:0000011) Glycosyl compounds (CHEMONTID:0002105) Phenolic glycosides (CHEMONTID:0004165) +0401_00328 C13H16N2O5 2.632 C1=CC=C(C=C1)CC(C(=O)O)NC(=O)C(CC(=O)O)N InChI=1S/C13H16N2O5/c14-9(7-11(16)17)12(18)15-10(13(19)20)6-8-4-2-1-3-5-8/h1-5,9-10H,6-7,14H2,(H,15,18)(H,16,17)(H,19,20) YZQCXOFQZKCETR-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Peptides (CHEMONTID:0000348) Dipeptides (CHEMONTID:0004830) +0401_00329 C9H10O4 2.635 C1=CC(=CC=C1CC(C(=O)O)O)O InChI=1S/C9H10O4/c10-7-3-1-6(2-4-7)5-8(11)9(12)13/h1-4,8,10-11H,5H2,(H,12,13) JVGVDSSUAVXRDY-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Phenylpropanoic acids (CHEMONTID:0002551) NA (NA) NA (NA) NA (NA) +0401_00330 C7H8N4O2 2.6645 CN1C2=C(C(=O)N(C1=O)C)NC=N2 InChI=1S/C7H8N4O2/c1-10-5-4(8-3-9-5)6(12)11(2)7(10)13/h3H,1-2H3,(H,8,9) ZFXYFBGIUFBOJW-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Imidazopyrimidines (CHEMONTID:0001797) Purines and purine derivatives (CHEMONTID:0000245) Xanthines (CHEMONTID:0000247) NA (NA) +0401_00331 C7H11NO3 2.668 CC=C(C)C(=O)NCC(=O)O InChI=1S/C7H11NO3/c1-3-5(2)7(11)8-4-6(9)10/h3H,4H2,1-2H3,(H,8,11)(H,9,10) WRUSVQOKJIDBLP-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0401_00332 C7H5NO3S 2.67 C1=CC=C2C(=C1)C(=O)NS2(=O)=O InChI=1S/C7H5NO3S/c9-7-5-3-1-2-4-6(5)12(10,11)8-7/h1-4H,(H,8,9) CVHZOJJKTDOEJC-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Benzothiazoles (CHEMONTID:0000311) NA (NA) NA (NA) NA (NA) +0401_00333 C15H14O6 2.676 C1C(C(OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)O InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2 PFTAWBLQPZVEMU-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Flavonoids (CHEMONTID:0000334) Flavans (CHEMONTID:0000337) Flavan-3-ols (CHEMONTID:0003012) Catechins (CHEMONTID:0001584) +0401_00334 C8H8O2 2.679 C1=CC=C(C=C1)CC(=O)O InChI=1S/C8H8O2/c9-8(10)6-7-4-2-1-3-5-7/h1-5H,6H2,(H,9,10) WLJVXDMOQOGPHL-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) NA (NA) NA (NA) NA (NA) +0401_00335 C7H6O3 2.687 C1=CC(=C(C=C1C=O)O)O InChI=1S/C7H6O3/c8-4-5-1-2-6(9)7(10)3-5/h1-4,9-10H IBGBGRVKPALMCQ-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbonyl compounds (CHEMONTID:0001831) Aldehydes (CHEMONTID:0000124) Aryl-aldehydes (CHEMONTID:0003213) +0401_00336 C6H10O4 2.687 CC(CC(=O)O)CC(=O)O InChI=1S/C6H10O4/c1-4(2-5(7)8)3-6(9)10/h4H,2-3H2,1H3,(H,7,8)(H,9,10) XJMMNTGIMDZPMU-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Fatty Acyls (CHEMONTID:0003909) Fatty acids and conjugates (CHEMONTID:0000262) Branched fatty acids (CHEMONTID:0000338) Methyl-branched fatty acids (CHEMONTID:0003544) +0401_00337 C9H7NO 2.705 C1=CC2=C(C(=C1)O)N=CC=C2 InChI=1S/C9H7NO/c11-8-5-1-3-7-4-2-6-10-9(7)8/h1-6,11H MCJGNVYPOGVAJF-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Quinolines and derivatives (CHEMONTID:0001253) 8-hydroxyquinolines (CHEMONTID:0003953) NA (NA) NA (NA) +0401_00338 C6H6O2 2.714 C1=CC=C(C(=C1)O)O InChI=1S/C6H6O2/c7-5-3-1-2-4-6(5)8/h1-4,7-8H YCIMNLLNPGFGHC-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Phenols (CHEMONTID:0000134) Benzenediols (CHEMONTID:0001286) Catechols (CHEMONTID:0000135) NA (NA) +0401_00339 C11H13NO4 2.716 CC(=O)NC(CC1=CC=C(C=C1)O)C(=O)O InChI=1S/C11H13NO4/c1-7(13)12-10(11(15)16)6-8-2-4-9(14)5-3-8/h2-5,10,14H,6H2,1H3,(H,12,13)(H,15,16) CAHKINHBCWCHCF-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0401_00340 C8H7NO 2.721 C1=CC2=C(C=CN2)C=C1O InChI=1S/C8H7NO/c10-7-1-2-8-6(5-7)3-4-9-8/h1-5,9-10H LMIQERWZRIFWNZ-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Indoles and derivatives (CHEMONTID:0000211) Hydroxyindoles (CHEMONTID:0004162) NA (NA) NA (NA) +0401_00341 C10H9NO3 2.734 C1=CC2=C(C=C1O)C(=CN2)CC(=O)O InChI=1S/C10H9NO3/c12-7-1-2-9-8(4-7)6(5-11-9)3-10(13)14/h1-2,4-5,11-12H,3H2,(H,13,14) DUUGKQCEGZLZNO-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Indoles and derivatives (CHEMONTID:0000211) Indolyl carboxylic acids and derivatives (CHEMONTID:0001290) Indole-3-acetic acid derivatives (CHEMONTID:0001252) NA (NA) +0401_00342 C8H9NO 2.738 C1CC2=C(C=CN2)C(=O)C1 InChI=1S/C8H9NO/c10-8-3-1-2-7-6(8)4-5-9-7/h4-5,9H,1-3H2 KASJZXHXXNEULX-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Indoles and derivatives (CHEMONTID:0000211) NA (NA) NA (NA) NA (NA) +0401_00343 C6H10O4 2.739 CC(CCC(=O)O)C(=O)O InChI=1S/C6H10O4/c1-4(6(9)10)2-3-5(7)8/h4H,2-3H2,1H3,(H,7,8)(H,9,10) AQYCMVICBNBXNA-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Fatty Acyls (CHEMONTID:0003909) Fatty acids and conjugates (CHEMONTID:0000262) Branched fatty acids (CHEMONTID:0000338) Methyl-branched fatty acids (CHEMONTID:0003544) +0401_00344 C7H13NO3 2.753 CCC(C)C(=O)NCC(=O)O InChI=1S/C7H13NO3/c1-3-5(2)7(11)8-4-6(9)10/h5H,3-4H2,1-2H3,(H,8,11)(H,9,10) HOACIBQKYRHBOW-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0401_00345 C7H13NO3S 2.772 CC(=O)NC(CCSC)C(=O)O InChI=1S/C7H13NO3S/c1-5(9)8-6(7(10)11)3-4-12-2/h6H,3-4H2,1-2H3,(H,8,9)(H,10,11) XUYPXLNMDZIRQH-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0401_00346 C14H15NO7 2.772 C1=CC=C2C(=C1)C(=CN2)OC3C(C(C(C(O3)C(=O)O)O)O)O InChI=1S/C14H15NO7/c16-9-10(17)12(13(19)20)22-14(11(9)18)21-8-5-15-7-4-2-1-3-6(7)8/h1-5,9-12,14-18H,(H,19,20) KUYNOZVWCFXSNE-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbohydrates and carbohydrate conjugates (CHEMONTID:0000011) Sugar acids and derivatives (CHEMONTID:0000215) Glucuronic acid derivatives (CHEMONTID:0002094) +0401_00347 C12H14N2O2 2.777 CC(=O)NCCC1=CNC2=C1C=C(C=C2)O InChI=1S/C12H14N2O2/c1-8(15)13-5-4-9-7-14-12-3-2-10(16)6-11(9)12/h2-3,6-7,14,16H,4-5H2,1H3,(H,13,15) MVAWJSIDNICKHF-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Indoles and derivatives (CHEMONTID:0000211) Hydroxyindoles (CHEMONTID:0004162) NA (NA) NA (NA) +0401_00348 C8H10N4O3 2.779 CN1C2=C(NC1=O)N(C(=O)N(C2=O)C)C InChI=1S/C8H10N4O3/c1-10-4-5(9-7(10)14)11(2)8(15)12(3)6(4)13/h1-3H3,(H,9,14) BYXCFUMGEBZDDI-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Imidazopyrimidines (CHEMONTID:0001797) Purines and purine derivatives (CHEMONTID:0000245) Xanthines (CHEMONTID:0000247) NA (NA) +0401_00349 C19H19N7O6 2.794 C1=CC(=CC=C1C(=O)NC(CCC(=O)O)C(=O)O)NCC2=CN=C3C(=N2)C(=O)NC(=N3)N InChI=1S/C19H19N7O6/c20-19-25-15-14(17(30)26-19)23-11(8-22-15)7-21-10-3-1-9(2-4-10)16(29)24-12(18(31)32)5-6-13(27)28/h1-4,8,12,21H,5-7H2,(H,24,29)(H,27,28)(H,31,32)(H3,20,22,25,26,30) OVBPIULPVIDEAO-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Pteridines and derivatives (CHEMONTID:0000109) Pterins and derivatives (CHEMONTID:0000110) Pteroic acids and derivatives (CHEMONTID:0001228) Folic acids and derivatives (CHEMONTID:0000255) +0401_00350 C8H16N2O4S2 2.795 C(CSSCCC(C(=O)O)N)C(C(=O)O)N InChI=1S/C8H16N2O4S2/c9-5(7(11)12)1-3-15-16-4-2-6(10)8(13)14/h5-6H,1-4,9-10H2,(H,11,12)(H,13,14) ZTVZLYBCZNMWCF-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0401_00351 C8H16N2O4S2 2.795 C(CSSCCC(C(=O)O)N)C(C(=O)O)N InChI=1S/C8H16N2O4S2/c9-5(7(11)12)1-3-15-16-4-2-6(10)8(13)14/h5-6H,1-4,9-10H2,(H,11,12)(H,13,14) ZTVZLYBCZNMWCF-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0401_00352 C6H8O4 2.804 CC(=CC(=O)O)CC(=O)O InChI=1S/C6H8O4/c1-4(2-5(7)8)3-6(9)10/h2H,3H2,1H3,(H,7,8)(H,9,10) WKRBKYFIJPGYQC-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Fatty Acyls (CHEMONTID:0003909) Fatty acids and conjugates (CHEMONTID:0000262) Branched fatty acids (CHEMONTID:0000338) Methyl-branched fatty acids (CHEMONTID:0003544) +0401_00353 C7H7NO3 2.815 C1=CC=C(C(=C1)C(=O)NO)O InChI=1S/C7H7NO3/c9-6-4-2-1-3-5(6)7(10)8-11/h1-4,9,11H,(H,8,10) HBROZNQEVUILML-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Benzoic acids and derivatives (CHEMONTID:0000176) Hydroxybenzoic acid derivatives (CHEMONTID:0001248) Salicylic acid and derivatives (CHEMONTID:0000487) +0401_00354 C17H22N2O 2.839 CC(C1=CC=CC=C1)(C2=CC=CC=N2)OCCN(C)C InChI=1S/C17H22N2O/c1-17(20-14-13-19(2)3,15-9-5-4-6-10-15)16-11-7-8-12-18-16/h4-12H,13-14H2,1-3H3 HCFDWZZGGLSKEP-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Benzylethers (CHEMONTID:0002542) NA (NA) NA (NA) +0401_00355 C7H13NO3 2.842 CC(C)CC(=O)NCC(=O)O InChI=1S/C7H13NO3/c1-5(2)3-6(9)8-4-7(10)11/h5H,3-4H2,1-2H3,(H,8,9)(H,10,11) ZRQXMKMBBMNNQC-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0401_00356 C16H18O9 2.854 C1C(C(C(CC1(C(=O)O)O)OC(=O)C=CC2=CC(=C(C=C2)O)O)O)O InChI=1S/C16H18O9/c17-9-3-1-8(5-10(9)18)2-4-13(20)25-12-7-16(24,15(22)23)6-11(19)14(12)21/h1-5,11-12,14,17-19,21,24H,6-7H2,(H,22,23) CWVRJTMFETXNAD-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Alcohols and polyols (CHEMONTID:0000129) Cyclic alcohols and derivatives (CHEMONTID:0001292) Cyclitols and derivatives (CHEMONTID:0002509) +0401_00357 C7H6O3 2.885 C1=CC(=CC=C1C(=O)O)O InChI=1S/C7H6O3/c8-6-3-1-5(2-4-6)7(9)10/h1-4,8H,(H,9,10) FJKROLUGYXJWQN-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Benzoic acids and derivatives (CHEMONTID:0000176) Hydroxybenzoic acid derivatives (CHEMONTID:0001248) NA (NA) +0401_00358 C11H17NO3 2.897 CC(C(C1=C(C=CC(=C1)OC)OC)O)N InChI=1S/C11H17NO3/c1-7(12)11(13)9-6-8(14-2)4-5-10(9)15-3/h4-7,11,13H,12H2,1-3H3 WJAJPNHVVFWKKL-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Methoxybenzenes (CHEMONTID:0004113) Dimethoxybenzenes (CHEMONTID:0004111) NA (NA) +0401_00359 C10H7NO4 2.943 C1=CC2=C(C(=C1)O)NC(=CC2=O)C(=O)O InChI=1S/C10H7NO4/c12-7-3-1-2-5-8(13)4-6(10(14)15)11-9(5)7/h1-4,12H,(H,11,13)(H,14,15) FBZONXHGGPHHIY-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Quinolines and derivatives (CHEMONTID:0001253) Quinoline carboxylic acids (CHEMONTID:0002552) NA (NA) NA (NA) +0401_00360 C9H8O4 2.946 C1=CC(=C(C=C1C=CC(=O)O)O)O InChI=1S/C9H8O4/c10-7-3-1-6(5-8(7)11)2-4-9(12)13/h1-5,10-11H,(H,12,13) QAIPRVGONGVQAS-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Cinnamic acids and derivatives (CHEMONTID:0000476) Hydroxycinnamic acids and derivatives (CHEMONTID:0001391) Hydroxycinnamic acids (CHEMONTID:0002503) NA (NA) +0401_00361 C7H8O3S 2.957 CC1=CC=C(C=C1)S(=O)(=O)O InChI=1S/C7H8O3S/c1-6-2-4-7(5-3-6)11(8,9)10/h2-5H,1H3,(H,8,9,10) JOXIMZWYDAKGHI-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Benzenesulfonic acids and derivatives (CHEMONTID:0000032) p-Methylbenzenesulfonates (CHEMONTID:0003278) NA (NA) +0401_00362 C9H9NO3 2.971555556 [2H]C1=C(C(=C(C(=C1[2H])[2H])C(=O)NCC(=O)O)[2H])[2H] InChI=1S/C9H9NO3/c11-8(12)6-10-9(13)7-4-2-1-3-5-7/h1-5H,6H2,(H,10,13)(H,11,12)/i1D,2D,3D,4D,5D QIAFMBKCNZACKA-RALIUCGRSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Benzoic acids and derivatives (CHEMONTID:0000176) Benzamides (CHEMONTID:0000178) Hippuric acids and derivatives (CHEMONTID:0000179) +0401_00363 C7H7NO2 2.972 COC(=O)C1=CN=CC=C1 InChI=1S/C7H7NO2/c1-10-7(9)6-3-2-4-8-5-6/h2-5H,1H3 YNBADRVTZLEFNH-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Pyridines and derivatives (CHEMONTID:0000089) Pyridinecarboxylic acids and derivatives (CHEMONTID:0001322) Pyridinecarboxylic acids (CHEMONTID:0002414) NA (NA) +0401_00364 C21H31N3O5 2.984 C1CC(N(C1)C(=O)C(CCCCN)NC(CCC2=CC=CC=C2)C(=O)O)C(=O)O InChI=1S/C21H31N3O5/c22-13-5-4-9-16(19(25)24-14-6-10-18(24)21(28)29)23-17(20(26)27)12-11-15-7-2-1-3-8-15/h1-3,7-8,16-18,23H,4-6,9-14,22H2,(H,26,27)(H,28,29) RLAWWYSOJDYHDC-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Peptides (CHEMONTID:0000348) Dipeptides (CHEMONTID:0004830) +0401_00365 C10H7NO2 2.988 C1=CC=C2C(=C1)C=CC(=N2)C(=O)O InChI=1S/C10H7NO2/c12-10(13)9-6-5-7-3-1-2-4-8(7)11-9/h1-6H,(H,12,13) LOAUVZALPPNFOQ-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Quinolines and derivatives (CHEMONTID:0001253) Quinoline carboxylic acids (CHEMONTID:0002552) NA (NA) NA (NA) +0401_00366 C8H8O3 2.989 C1=CC(=CC=C1CC(=O)O)O InChI=1S/C8H8O3/c9-7-3-1-6(2-4-7)5-8(10)11/h1-4,9H,5H2,(H,10,11) XQXPVVBIMDBYFF-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Phenols (CHEMONTID:0000134) 1-hydroxy-2-unsubstituted benzenoids (CHEMONTID:0004646) NA (NA) NA (NA) +0401_00367 C9H9NO3 2.994 C1=CC=C(C=C1)C(=O)NCC(=O)O InChI=1S/C9H9NO3/c11-8(12)6-10-9(13)7-4-2-1-3-5-7/h1-5H,6H2,(H,10,13)(H,11,12) QIAFMBKCNZACKA-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Benzoic acids and derivatives (CHEMONTID:0000176) Benzamides (CHEMONTID:0000178) Hippuric acids and derivatives (CHEMONTID:0000179) +0401_00368 C17H23NO3 2.995 CN1C2CCC1CC(C2)OC(=O)C(CO)C3=CC=CC=C3 InChI=1S/C17H23NO3/c1-18-13-7-8-14(18)10-15(9-13)21-17(20)16(11-19)12-5-3-2-4-6-12/h2-6,13-16,19H,7-11H2,1H3 RKUNBYITZUJHSG-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Alkaloids and derivatives (CHEMONTID:0000279) Tropane alkaloids (CHEMONTID:0000492) NA (NA) NA (NA) NA (NA) +0401_00369 C8H6O3 3.014 C1=CC=C(C(=C1)C=O)C(=O)O InChI=1S/C8H6O3/c9-5-6-3-1-2-4-7(6)8(10)11/h1-5H,(H,10,11) DYNFCHNNOHNJFG-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Benzoic acids and derivatives (CHEMONTID:0000176) Benzoic acids (CHEMONTID:0002565) NA (NA) +0401_00370 C7H10O4 3.03 CC(=O)CC(=O)CCC(=O)O InChI=1S/C7H10O4/c1-5(8)4-6(9)2-3-7(10)11/h2-4H2,1H3,(H,10,11) WYEPBHZLDUPIOD-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Keto acids and derivatives (CHEMONTID:0000389) Medium-chain keto acids and derivatives (CHEMONTID:0001415) NA (NA) NA (NA) +0401_00371 C5H4O3 3.038 C1=COC=C1C(=O)O InChI=1S/C5H4O3/c6-5(7)4-1-2-8-3-4/h1-3H,(H,6,7) IHCCAYCGZOLTEU-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Furans (CHEMONTID:0000076) Furoic acid and derivatives (CHEMONTID:0004758) Furoic acids (CHEMONTID:0001448) NA (NA) +0401_00372 C10H7NO3 3.047 C1=CC=C2C(=C1)C(=O)C=C(N2)C(=O)O InChI=1S/C10H7NO3/c12-9-5-8(10(13)14)11-7-4-2-1-3-6(7)9/h1-5H,(H,11,12)(H,13,14) HCZHHEIFKROPDY-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Quinolines and derivatives (CHEMONTID:0001253) Quinoline carboxylic acids (CHEMONTID:0002552) NA (NA) NA (NA) +0401_00373 C13H16N2O4 3.064 C1=CC=C(C=C1)CC(=O)NC(CCC(=O)N)C(=O)O InChI=1S/C13H16N2O4/c14-11(16)7-6-10(13(18)19)15-12(17)8-9-4-2-1-3-5-9/h1-5,10H,6-8H2,(H2,14,16)(H,15,17)(H,18,19) JFLIEFSWGNOPJJ-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0401_00374 C15H14O6 3.079 C1C(C(OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)O InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2 PFTAWBLQPZVEMU-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Flavonoids (CHEMONTID:0000334) Flavans (CHEMONTID:0000337) Flavan-3-ols (CHEMONTID:0003012) Catechins (CHEMONTID:0001584) +0401_00375 C9H8O4 3.08 C1=CC(=C(C=C1C=CC(=O)O)O)O InChI=1S/C9H8O4/c10-7-3-1-6(5-8(7)11)2-4-9(12)13/h1-5,10-11H,(H,12,13) QAIPRVGONGVQAS-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Cinnamic acids and derivatives (CHEMONTID:0000476) Hydroxycinnamic acids and derivatives (CHEMONTID:0001391) Hydroxycinnamic acids (CHEMONTID:0002503) NA (NA) +0401_00376 C17H20N2O2 3.095 CCN(CC1=CC=NC=C1)C(=O)C(CO)C2=CC=CC=C2 InChI=1S/C17H20N2O2/c1-2-19(12-14-8-10-18-11-9-14)17(21)16(13-20)15-6-4-3-5-7-15/h3-11,16,20H,2,12-13H2,1H3 BGDKAVGWHJFAGW-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Phenylacetamides (CHEMONTID:0002363) NA (NA) NA (NA) +0401_00377 C9H10N2 3.103 CC1=CC2=C(C=C1C)N=CN2 InChI=1S/C9H10N2/c1-6-3-8-9(4-7(6)2)11-5-10-8/h3-5H,1-2H3,(H,10,11) LJUQGASMPRMWIW-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Benzimidazoles (CHEMONTID:0000294) NA (NA) NA (NA) NA (NA) +0401_00378 C6H10O2 3.141 CCC1CCC(=O)O1 InChI=1S/C6H10O2/c1-2-5-3-4-6(7)8-5/h5H,2-4H2,1H3 JBFHTYHTHYHCDJ-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Lactones (CHEMONTID:0000050) Gamma butyrolactones (CHEMONTID:0001245) NA (NA) NA (NA) +0401_00379 C8H9NO 3.144 C1=CC=C(C=C1)CC(=O)N InChI=1S/C8H9NO/c9-8(10)6-7-4-2-1-3-5-7/h1-5H,6H2,(H2,9,10) LSBDFXRDZJMBSC-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Phenylacetamides (CHEMONTID:0002363) NA (NA) NA (NA) +0401_00380 C8H8O4 3.155 COC1=C(C=CC(=C1)C(=O)O)O InChI=1S/C8H8O4/c1-12-7-4-5(8(10)11)2-3-6(7)9/h2-4,9H,1H3,(H,10,11) WKOLLVMJNQIZCI-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Benzoic acids and derivatives (CHEMONTID:0000176) Methoxybenzoic acids and derivatives (CHEMONTID:0002344) M-methoxybenzoic acids and derivatives (CHEMONTID:0002347) +0401_00381 C8H8O5 3.159 C1=CC(=C(C=C1C(C(=O)O)O)O)O InChI=1S/C8H8O5/c9-5-2-1-4(3-6(5)10)7(11)8(12)13/h1-3,7,9-11H,(H,12,13) RGHMISIYKIHAJW-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Phenols (CHEMONTID:0000134) Benzenediols (CHEMONTID:0001286) Catechols (CHEMONTID:0000135) NA (NA) +0401_00382 C10H17NO5 3.163 C(CCCC(=O)O)CCC(=O)NCC(=O)O InChI=1S/C10H17NO5/c12-8(11-7-10(15)16)5-3-1-2-4-6-9(13)14/h1-7H2,(H,11,12)(H,13,14)(H,15,16) HXATVKDSYDWTCX-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0401_00383 C7H6O2 3.171 C1=CC(=CC=C1C=O)O InChI=1S/C7H6O2/c8-5-6-1-3-7(9)4-2-6/h1-5,9H RGHHSNMVTDWUBI-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbonyl compounds (CHEMONTID:0001831) Aldehydes (CHEMONTID:0000124) Aryl-aldehydes (CHEMONTID:0003213) +0401_00384 C7H12O5 3.175 CC(C)C(CC(=O)O)(C(=O)O)O InChI=1S/C7H12O5/c1-4(2)7(12,6(10)11)3-5(8)9/h4,12H,3H2,1-2H3,(H,8,9)(H,10,11) BITYXLXUCSKTJS-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Fatty Acyls (CHEMONTID:0003909) Fatty acids and conjugates (CHEMONTID:0000262) Hydroxy fatty acids (CHEMONTID:0000341) NA (NA) +0401_00385 C7H11NO2 3.183 CCC1(CC(=O)NC1=O)C InChI=1S/C7H11NO2/c1-3-7(2)4-5(9)8-6(7)10/h3-4H2,1-2H3,(H,8,9,10) HAPOVYFOVVWLRS-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Pyrrolidines (CHEMONTID:0000218) Pyrrolidones (CHEMONTID:0001158) Pyrrolidine-2-ones (CHEMONTID:0003031) NA (NA) +0401_00386 C8H6O4 3.188 C1=CC=C(C(=C1)C(=O)O)C(=O)O InChI=1S/C8H6O4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-4H,(H,9,10)(H,11,12) XNGIFLGASWRNHJ-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Benzoic acids and derivatives (CHEMONTID:0000176) Benzoic acids (CHEMONTID:0002565) NA (NA) +0401_00387 C10H16N2O3S 3.196 C1C2C(C(S1)CCCCC(=O)O)NC(=O)N2 InChI=1S/C10H16N2O3S/c13-8(14)4-2-1-3-7-9-6(5-16-7)11-10(15)12-9/h6-7,9H,1-5H2,(H,13,14)(H2,11,12,15) YBJHBAHKTGYVGT-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Biotin and derivatives (CHEMONTID:0000244) NA (NA) NA (NA) NA (NA) +0401_00388 C8H10N4O2 3.201 CN1C=NC2=C1C(=O)N(C(=O)N2C)C InChI=1S/C8H10N4O2/c1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2/h4H,1-3H3 RYYVLZVUVIJVGH-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Imidazopyrimidines (CHEMONTID:0001797) Purines and purine derivatives (CHEMONTID:0000245) Xanthines (CHEMONTID:0000247) NA (NA) +0401_00389 C9H10O5 3.218 COC1=CC(=CC(=C1O)OC)C(=O)O InChI=1S/C9H10O5/c1-13-6-3-5(9(11)12)4-7(14-2)8(6)10/h3-4,10H,1-2H3,(H,11,12) JMSVCTWVEWCHDZ-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Benzoic acids and derivatives (CHEMONTID:0000176) Hydroxybenzoic acid derivatives (CHEMONTID:0001248) Gallic acid and derivatives (CHEMONTID:0001251) +0401_00390 C6H6N4S 3.219 CSC1=NC=NC2=C1NC=N2 InChI=1S/C6H6N4S/c1-11-6-4-5(8-2-7-4)9-3-10-6/h2-3H,1H3,(H,7,8,9,10) UIJIQXGRFSPYQW-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Imidazopyrimidines (CHEMONTID:0001797) Purines and purine derivatives (CHEMONTID:0000245) 6-thiopurines (CHEMONTID:0003453) NA (NA) +0401_00391 C7H8O2 3.223 CC1=CC(=C(C=C1)O)O InChI=1S/C7H8O2/c1-5-2-3-6(8)7(9)4-5/h2-4,8-9H,1H3 ZBCATMYQYDCTIZ-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Phenols (CHEMONTID:0000134) Benzenediols (CHEMONTID:0001286) Catechols (CHEMONTID:0000135) NA (NA) +0401_00392 C16H19N3O4S 3.224 CC1(C(N2C(S1)C(C2=O)NC(=O)C(C3=CC=CC=C3)N)C(=O)O)C InChI=1S/C16H19N3O4S/c1-16(2)11(15(22)23)19-13(21)10(14(19)24-16)18-12(20)9(17)8-6-4-3-5-7-8/h3-7,9-11,14H,17H2,1-2H3,(H,18,20)(H,22,23) AVKUERGKIZMTKX-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0401_00393 C9H10O4 3.233 COC1=C(C=CC(=C1)CC(=O)O)O InChI=1S/C9H10O4/c1-13-8-4-6(5-9(11)12)2-3-7(8)10/h2-4,10H,5H2,1H3,(H,11,12) QRMZSPFSDQBLIX-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Phenols (CHEMONTID:0000134) Methoxyphenols (CHEMONTID:0000190) NA (NA) NA (NA) +0401_00394 C7H12O4 3.235 C(CCC(=O)O)CCC(=O)O InChI=1S/C7H12O4/c8-6(9)4-2-1-3-5-7(10)11/h1-5H2,(H,8,9)(H,10,11) WLJVNTCWHIRURA-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Fatty Acyls (CHEMONTID:0003909) Fatty acids and conjugates (CHEMONTID:0000262) Medium-chain fatty acids (CHEMONTID:0003086) NA (NA) +0401_00395 C7H12O4 3.235 CC(CCC(=O)O)CC(=O)O InChI=1S/C7H12O4/c1-5(4-7(10)11)2-3-6(8)9/h5H,2-4H2,1H3,(H,8,9)(H,10,11) SYEOWUNSTUDKGM-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Fatty Acyls (CHEMONTID:0003909) Fatty acids and conjugates (CHEMONTID:0000262) Medium-chain fatty acids (CHEMONTID:0003086) NA (NA) +0401_00396 C10H17N 3.241 C1C2CC3CC1CC(C2)(C3)N InChI=1S/C10H17N/c11-10-4-7-1-8(5-10)3-9(2-7)6-10/h7-9H,1-6,11H2 DKNWSYNQZKUICI-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic nitrogen compounds (CHEMONTID:0004707) Organonitrogen compounds (CHEMONTID:0000278) Amines (CHEMONTID:0002449) Primary amines (CHEMONTID:0002450) Monoalkylamines (CHEMONTID:0000469) +0401_00397 C17H20N4O6 3.255 CC1=CC2=C(C=C1C)N(C3=NC(=O)NC(=O)C3=N2)CC(C(C(CO)O)O)O InChI=1S/C17H20N4O6/c1-7-3-9-10(4-8(7)2)21(5-11(23)14(25)12(24)6-22)15-13(18-9)16(26)20-17(27)19-15/h3-4,11-12,14,22-25H,5-6H2,1-2H3,(H,20,26,27) AUNGANRZJHBGPY-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Pteridines and derivatives (CHEMONTID:0000109) Alloxazines and isoalloxazines (CHEMONTID:0000384) Flavins (CHEMONTID:0001249) NA (NA) +0401_00398 C7H6O3 3.27 C1=CC(=CC(=C1)O)C(=O)O InChI=1S/C7H6O3/c8-6-3-1-2-5(4-6)7(9)10/h1-4,8H,(H,9,10) IJFXRHURBJZNAO-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Benzoic acids and derivatives (CHEMONTID:0000176) Hydroxybenzoic acid derivatives (CHEMONTID:0001248) NA (NA) +0401_00399 C10H10N2O 3.297 C1=CC=C2C(=C1)C(=CN2)CC(=O)N InChI=1S/C10H10N2O/c11-10(13)5-7-6-12-9-4-2-1-3-8(7)9/h1-4,6,12H,5H2,(H2,11,13) ZOAMBXDOGPRZLP-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Indoles and derivatives (CHEMONTID:0000211) Indoles (CHEMONTID:0002497) 3-alkylindoles (CHEMONTID:0004196) NA (NA) +0401_00400 C10H11NO3 3.305 C1=CC=C(C=C1)CC(=O)NCC(=O)O InChI=1S/C10H11NO3/c12-9(11-7-10(13)14)6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,11,12)(H,13,14) UTYVDVLMYQPLQB-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0401_00401 C14H18N2O5 3.332 COC(=O)C(CC1=CC=CC=C1)NC(=O)C(CC(=O)O)N InChI=1S/C14H18N2O5/c1-21-14(20)11(7-9-5-3-2-4-6-9)16-13(19)10(15)8-12(17)18/h2-6,10-11H,7-8,15H2,1H3,(H,16,19)(H,17,18) IAOZJIPTCAWIRG-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Peptides (CHEMONTID:0000348) NA (NA) +0401_00402 C6H12O3 3.346 CCC(CC)(C(=O)O)O InChI=1S/C6H12O3/c1-3-6(9,4-2)5(7)8/h9H,3-4H2,1-2H3,(H,7,8) LXVSANCQXSSLPA-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Fatty Acyls (CHEMONTID:0003909) Fatty acids and conjugates (CHEMONTID:0000262) Hydroxy fatty acids (CHEMONTID:0000341) NA (NA) +0401_00403 C7H7NO2 3.352 C1=CC=C(C(=C1)C(=O)N)O InChI=1S/C7H7NO2/c8-7(10)5-3-1-2-4-6(5)9/h1-4,9H,(H2,8,10) SKZKKFZAGNVIMN-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Phenols (CHEMONTID:0000134) 1-hydroxy-4-unsubstituted benzenoids (CHEMONTID:0004647) NA (NA) NA (NA) +0401_00404 C10H11NO3 3.377 CC1=CC=CC=C1C(=O)NCC(=O)O InChI=1S/C10H11NO3/c1-7-4-2-3-5-8(7)10(14)11-6-9(12)13/h2-5H,6H2,1H3,(H,11,14)(H,12,13) YOEBAVRJHRCKRE-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Benzoic acids and derivatives (CHEMONTID:0000176) Benzamides (CHEMONTID:0000178) Hippuric acids and derivatives (CHEMONTID:0000179) +0401_00405 C8H9NO 3.425 C1=CC=C(C=C1)CNC=O InChI=1S/C8H9NO/c10-7-9-6-8-4-2-1-3-5-8/h1-5,7H,6H2,(H,9,10) IIBOGKHTXBPGEI-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) NA (NA) NA (NA) NA (NA) +0401_00406 C7H7NO2 3.439 C1=CC=C(C(=C1)C(=O)O)N InChI=1S/C7H7NO2/c8-6-4-2-1-3-5(6)7(9)10/h1-4H,8H2,(H,9,10) RWZYAGGXGHYGMB-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Benzoic acids and derivatives (CHEMONTID:0000176) Aminobenzoic acids and derivatives (CHEMONTID:0000281) Aminobenzoic acids (CHEMONTID:0002948) +0401_00407 C16H12O6 3.441 COC1=C(C=C(C=C1)C2=C(C(=O)C3=C(O2)C=C(C=C3)O)O)O InChI=1S/C16H12O6/c1-21-12-5-2-8(6-11(12)18)16-15(20)14(19)10-4-3-9(17)7-13(10)22-16/h2-7,17-18,20H,1H3 QVYSSMFEUBQBEU-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Flavonoids (CHEMONTID:0000334) Flavones (CHEMONTID:0001615) Flavonols (CHEMONTID:0001136) NA (NA) +0401_00408 C7H8O3 3.443 CCC1=C(C(=O)C=CO1)O InChI=1S/C7H8O3/c1-2-6-7(9)5(8)3-4-10-6/h3-4,9H,2H2,1H3 YIKYNHJUKRTCJL-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Pyrans (CHEMONTID:0000086) Pyranones and derivatives (CHEMONTID:0000481) NA (NA) NA (NA) +0401_00409 C11H9NO3 3.447 C1=CC=C2C(=C1)C(=CN2)CC(=O)C(=O)O InChI=1S/C11H9NO3/c13-10(11(14)15)5-7-6-12-9-4-2-1-3-8(7)9/h1-4,6,12H,5H2,(H,14,15) RSTKLPZEZYGQPY-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Indoles and derivatives (CHEMONTID:0000211) Indolyl carboxylic acids and derivatives (CHEMONTID:0001290) NA (NA) NA (NA) +0401_00410 C8H8O4 3.456 C1=CC(=CC=C1C(C(=O)O)O)O InChI=1S/C8H8O4/c9-6-3-1-5(2-4-6)7(10)8(11)12/h1-4,7,9-10H,(H,11,12) YHXHKYRQLYQUIH-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Phenols (CHEMONTID:0000134) 1-hydroxy-2-unsubstituted benzenoids (CHEMONTID:0004646) NA (NA) NA (NA) +0401_00411 C9H10O4 3.459 COC1=C(C(=CC=C1)OC)C(=O)O InChI=1S/C9H10O4/c1-12-6-4-3-5-7(13-2)8(6)9(10)11/h3-5H,1-2H3,(H,10,11) MBIZFBDREVRUHY-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Benzoic acids and derivatives (CHEMONTID:0000176) Methoxybenzoic acids and derivatives (CHEMONTID:0002344) O-methoxybenzoic acids and derivatives (CHEMONTID:0002345) +0401_00412 C13H16N2O2 3.51 CCOC(=O)C(CC1=CNC2=CC=CC=C21)N InChI=1S/C13H16N2O2/c1-2-17-13(16)11(14)7-9-8-15-12-6-4-3-5-10(9)12/h3-6,8,11,15H,2,7,14H2,1H3 DABYEOZXRSTEGL-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0401_00413 C8H7NO 3.54 C1=CC=C2C(=C1)C(=CN2)O InChI=1S/C8H7NO/c10-8-5-9-7-4-2-1-3-6(7)8/h1-5,9-10H PCKPVGOLPKLUHR-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Indoles and derivatives (CHEMONTID:0000211) Hydroxyindoles (CHEMONTID:0004162) NA (NA) NA (NA) +0401_00414 C10H17N3O6S 3.582 C(CC(=O)NC(CS)C(=O)NCC(=O)O)C(C(=O)O)N InChI=1S/C10H17N3O6S/c11-5(10(18)19)1-2-7(14)13-6(4-20)9(17)12-3-8(15)16/h5-6,20H,1-4,11H2,(H,12,17)(H,13,14)(H,15,16)(H,18,19) RWSXRVCMGQZWBV-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Peptides (CHEMONTID:0000348) Oligopeptides (CHEMONTID:0004831) +0401_00415 C9H8O3 3.605 C1=CC(=CC=C1C=CC(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12) NGSWKAQJJWESNS-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Cinnamic acids and derivatives (CHEMONTID:0000476) Hydroxycinnamic acids and derivatives (CHEMONTID:0001391) Hydroxycinnamic acids (CHEMONTID:0002503) NA (NA) +0401_00416 C6H12O3 3.649 CC(C)CC(C(=O)O)O InChI=1S/C6H12O3/c1-4(2)3-5(7)6(8)9/h4-5,7H,3H2,1-2H3,(H,8,9) LVRFTAZAXQPQHI-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Fatty Acyls (CHEMONTID:0003909) Fatty acids and conjugates (CHEMONTID:0000262) Hydroxy fatty acids (CHEMONTID:0000341) NA (NA) +0401_00417 C6H12O3 3.649 CC(C)CC(C(=O)O)O InChI=1S/C6H12O3/c1-4(2)3-5(7)6(8)9/h4-5,7H,3H2,1-2H3,(H,8,9) LVRFTAZAXQPQHI-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Fatty Acyls (CHEMONTID:0003909) Fatty acids and conjugates (CHEMONTID:0000262) Hydroxy fatty acids (CHEMONTID:0000341) NA (NA) +0401_00418 C10H13N5 3.655 CC(=CCNC1=NC=NC2=C1NC=N2)C InChI=1S/C10H13N5/c1-7(2)3-4-11-9-8-10(13-5-12-8)15-6-14-9/h3,5-6H,4H2,1-2H3,(H2,11,12,13,14,15) HYVABZIGRDEKCD-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Imidazopyrimidines (CHEMONTID:0001797) Purines and purine derivatives (CHEMONTID:0000245) 6-aminopurines (CHEMONTID:0002987) 6-alkylaminopurines (CHEMONTID:0003454) +0401_00419 C8H7NO 3.661 C1C2=CC=CC=C2NC1=O InChI=1S/C8H7NO/c10-8-5-6-3-1-2-4-7(6)9-8/h1-4H,5H2,(H,9,10) JYGFTBXVXVMTGB-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Indoles and derivatives (CHEMONTID:0000211) Indolines (CHEMONTID:0001146) NA (NA) NA (NA) +0401_00420 C10H18N2O3 3.662 CC1C(NC(=O)N1)CCCCCC(=O)O InChI=1S/C10H18N2O3/c1-7-8(12-10(15)11-7)5-3-2-4-6-9(13)14/h7-8H,2-6H2,1H3,(H,13,14)(H2,11,12,15) AUTOLBMXDDTRRT-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Azoles (CHEMONTID:0000436) Imidazoles (CHEMONTID:0000078) Substituted imidazoles (CHEMONTID:0002310) Imidazolyl carboxylic acids and derivatives (CHEMONTID:0001227) +0401_00421 C10H10O4 3.666 COC1=C(C=CC(=C1)C=CC(=O)O)O InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13) KSEBMYQBYZTDHS-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Cinnamic acids and derivatives (CHEMONTID:0000476) Hydroxycinnamic acids and derivatives (CHEMONTID:0001391) Hydroxycinnamic acids (CHEMONTID:0002503) NA (NA) +0401_00422 C8H15NO3 3.685 CC(C)CC(C(=O)O)NC(=O)C InChI=1S/C8H15NO3/c1-5(2)4-7(8(11)12)9-6(3)10/h5,7H,4H2,1-3H3,(H,9,10)(H,11,12) WXNXCEHXYPACJF-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0401_00423 C9H10O3 3.693 CC(C1=CC=C(C=C1)O)C(=O)O InChI=1S/C9H10O3/c1-6(9(11)12)7-2-4-8(10)5-3-7/h2-6,10H,1H3,(H,11,12) ZHMMPVANGNPCBW-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Phenylpropanoic acids (CHEMONTID:0002551) NA (NA) NA (NA) NA (NA) +0401_00424 C11H11NO3 3.71 C1=CC=C2C(=C1)C(=CN2)CC(C(=O)O)O InChI=1S/C11H11NO3/c13-10(11(14)15)5-7-6-12-9-4-2-1-3-8(7)9/h1-4,6,10,12-13H,5H2,(H,14,15) XGILAAMKEQUXLS-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Indoles and derivatives (CHEMONTID:0000211) Indolyl carboxylic acids and derivatives (CHEMONTID:0001290) NA (NA) NA (NA) +0401_00425 C9H7NO2 3.721 C1=CC=C2C(=C1)C(=CN2)C(=O)O InChI=1S/C9H7NO2/c11-9(12)7-5-10-8-4-2-1-3-6(7)8/h1-5,10H,(H,11,12) KMAKOBLIOCQGJP-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Indoles and derivatives (CHEMONTID:0000211) Indolecarboxylic acids and derivatives (CHEMONTID:0002013) NA (NA) NA (NA) +0401_00426 C7H8O2 3.723 CC1=C(C(=CC=C1)O)O InChI=1S/C7H8O2/c1-5-3-2-4-6(8)7(5)9/h2-4,8-9H,1H3 PGSWEKYNAOWQDF-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Phenols (CHEMONTID:0000134) Benzenediols (CHEMONTID:0001286) Catechols (CHEMONTID:0000135) NA (NA) +0401_00427 C13H14N2O3 3.7425 CC(=O)NC(CC1=CNC2=CC=CC=C21)C(=O)O InChI=1S/C13H14N2O3/c1-8(16)15-12(13(17)18)6-9-7-14-11-5-3-2-4-10(9)11/h2-5,7,12,14H,6H2,1H3,(H,15,16)(H,17,18) DZTHIGRZJZPRDV-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0401_00428 C13H14N2O3 3.7425 CC(=O)NC(CC1=CNC2=CC=CC=C21)C(=O)O InChI=1S/C13H14N2O3/c1-8(16)15-12(13(17)18)6-9-7-14-11-5-3-2-4-10(9)11/h2-5,7,12,14H,6H2,1H3,(H,15,16)(H,17,18) DZTHIGRZJZPRDV-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0401_00429 C13H14N2O3 3.792 CC(C(=O)O)NC(=O)CC1=CNC2=CC=CC=C21 InChI=1S/C13H14N2O3/c1-8(13(17)18)15-12(16)6-9-7-14-11-5-3-2-4-10(9)11/h2-5,7-8,14H,6H2,1H3,(H,15,16)(H,17,18) FBDCJLXTUCMFLF-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0401_00430 C11H13NO3 3.805 CC(=O)NC(CC1=CC=CC=C1)C(=O)O InChI=1S/C11H13NO3/c1-8(13)12-10(11(14)15)7-9-5-3-2-4-6-9/h2-6,10H,7H2,1H3,(H,12,13)(H,14,15) CBQJSKKFNMDLON-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0401_00431 C9H10O3 3.823 C1=CC=C(C=C1)CC(C(=O)O)O InChI=1S/C9H10O3/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8,10H,6H2,(H,11,12) VOXXWSYKYCBWHO-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Phenylpropanoic acids (CHEMONTID:0002551) NA (NA) NA (NA) NA (NA) +0401_00432 C9H10O3 3.823 C1=CC=C(C=C1)CC(C(=O)O)O InChI=1S/C9H10O3/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8,10H,6H2,(H,11,12) VOXXWSYKYCBWHO-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Phenylpropanoic acids (CHEMONTID:0002551) NA (NA) NA (NA) NA (NA) +0401_00433 C8H15NO3 3.845 CCCCCC(=O)NCC(=O)O InChI=1S/C8H15NO3/c1-2-3-4-5-7(10)9-6-8(11)12/h2-6H2,1H3,(H,9,10)(H,11,12) UPCKIPHSXMXJOX-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0401_00434 C13H16N2O2 3.851 CC(=O)NCCC1=CNC2=C1C=C(C=C2)OC InChI=1S/C13H16N2O2/c1-9(16)14-6-5-10-8-15-13-4-3-11(17-2)7-12(10)13/h3-4,7-8,15H,5-6H2,1-2H3,(H,14,16) DRLFMBDRBRZALE-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Indoles and derivatives (CHEMONTID:0000211) Indoles (CHEMONTID:0002497) 3-alkylindoles (CHEMONTID:0004196) NA (NA) +0401_00435 C11H11NO3 3.883 COC1=CC2=C(C=C1)NC=C2CC(=O)O InChI=1S/C11H11NO3/c1-15-8-2-3-10-9(5-8)7(6-12-10)4-11(13)14/h2-3,5-6,12H,4H2,1H3,(H,13,14) COCNDHOPIHDTHK-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Indoles and derivatives (CHEMONTID:0000211) Indolyl carboxylic acids and derivatives (CHEMONTID:0001290) Indole-3-acetic acid derivatives (CHEMONTID:0001252) NA (NA) +0401_00436 C8H8O3 3.902 CC(=O)C1=C(C=C(C=C1)O)O InChI=1S/C8H8O3/c1-5(9)7-3-2-6(10)4-8(7)11/h2-4,10-11H,1H3 SULYEHHGGXARJS-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbonyl compounds (CHEMONTID:0001831) Ketones (CHEMONTID:0000118) Aryl ketones (CHEMONTID:0003670) +0401_00437 C9H8O3 3.909 C1=CC(=CC(=C1)O)C=CC(=O)O InChI=1S/C9H8O3/c10-8-3-1-2-7(6-8)4-5-9(11)12/h1-6,10H,(H,11,12) KKSDGJDHHZEWEP-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Cinnamic acids and derivatives (CHEMONTID:0000476) Hydroxycinnamic acids and derivatives (CHEMONTID:0001391) Hydroxycinnamic acids (CHEMONTID:0002503) NA (NA) +0401_00438 C8H10O3 3.96 COC1=CC(=CC(=C1)O)OC InChI=1S/C8H10O3/c1-10-7-3-6(9)4-8(5-7)11-2/h3-5,9H,1-2H3 XQDNFAMOIPNVES-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Phenols (CHEMONTID:0000134) Methoxyphenols (CHEMONTID:0000190) NA (NA) NA (NA) +0401_00439 C10H9NO2 3.979777778 [2H]C1=C(C(=C2C(=C1[2H])C(=C(N2)[2H])CC(=O)O)[2H])[2H] InChI=1S/C10H9NO2/c12-10(13)5-7-6-11-9-4-2-1-3-8(7)9/h1-4,6,11H,5H2,(H,12,13)/i1D,2D,3D,4D,6D SEOVTRFCIGRIMH-SNOLXCFTSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Indoles and derivatives (CHEMONTID:0000211) Indolyl carboxylic acids and derivatives (CHEMONTID:0001290) Indole-3-acetic acid derivatives (CHEMONTID:0001252) NA (NA) +0401_00440 C11H11NO3 3.981 C1=CC=C(C=C1)C=CC(=O)NCC(=O)O InChI=1S/C11H11NO3/c13-10(12-8-11(14)15)7-6-9-4-2-1-3-5-9/h1-7H,8H2,(H,12,13)(H,14,15) YAADMLWHGMUGQL-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0401_00441 C6H5NO3 3.989 C1=CC(=CC=C1[N+](=O)[O-])O InChI=1S/C6H5NO3/c8-6-3-1-5(2-4-6)7(9)10/h1-4,8H BTJIUGUIPKRLHP-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Phenols (CHEMONTID:0000134) Nitrophenols (CHEMONTID:0000141) NA (NA) NA (NA) +0401_00442 C14H12O3 4 C1=CC(=CC=C1C=CC2=CC(=CC(=C2)O)O)O InChI=1S/C14H12O3/c15-12-5-3-10(4-6-12)1-2-11-7-13(16)9-14(17)8-11/h1-9,15-17H LUKBXSAWLPMMSZ-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Stilbenes (CHEMONTID:0000253) NA (NA) NA (NA) NA (NA) +0401_00443 C3H4O3S 4.005 C(C(=O)C(=O)O)S InChI=1S/C3H4O3S/c4-2(1-7)3(5)6/h7H,1H2,(H,5,6) OJOLFAIGOXZBCI-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Keto acids and derivatives (CHEMONTID:0000389) Alpha-keto acids and derivatives (CHEMONTID:0001113) NA (NA) NA (NA) +0401_00444 C9H6O2 4.014 C1=CC=C2C(=C1)C=CC(=O)O2 InChI=1S/C9H6O2/c10-9-6-5-7-3-1-2-4-8(7)11-9/h1-6H ZYGHJZDHTFUPRJ-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Coumarins and derivatives (CHEMONTID:0000145) NA (NA) NA (NA) NA (NA) +0401_00445 C10H9NO2 4.019 C1=CC=C2C(=C1)C(=CN2)CC(=O)O InChI=1S/C10H9NO2/c12-10(13)5-7-6-11-9-4-2-1-3-8(7)9/h1-4,6,11H,5H2,(H,12,13) SEOVTRFCIGRIMH-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Indoles and derivatives (CHEMONTID:0000211) Indolyl carboxylic acids and derivatives (CHEMONTID:0001290) Indole-3-acetic acid derivatives (CHEMONTID:0001252) NA (NA) +0401_00446 C4H8O3 4.02 CCC(C(=O)O)O InChI=1S/C4H8O3/c1-2-3(5)4(6)7/h3,5H,2H2,1H3,(H,6,7) AFENDNXGAFYKQO-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Hydroxy acids and derivatives (CHEMONTID:0000472) Alpha hydroxy acids and derivatives (CHEMONTID:0001359) NA (NA) NA (NA) +0401_00447 C4H8O3 4.02 CC(C)(C(=O)O)O InChI=1S/C4H8O3/c1-4(2,7)3(5)6/h7H,1-2H3,(H,5,6) BWLBGMIXKSTLSX-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Hydroxy acids and derivatives (CHEMONTID:0000472) Alpha hydroxy acids and derivatives (CHEMONTID:0001359) NA (NA) NA (NA) +0401_00448 C5H4N4O3 4.027 C12=C(NC(=O)N1)NC(=O)NC2=O InChI=1S/C5H4N4O3/c10-3-1-2(7-4(11)6-1)8-5(12)9-3/h(H4,6,7,8,9,10,11,12) LEHOTFFKMJEONL-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Imidazopyrimidines (CHEMONTID:0001797) Purines and purine derivatives (CHEMONTID:0000245) Xanthines (CHEMONTID:0000247) NA (NA) +0401_00449 C10H11NO 4.036 C1=CC=C2C(=C1)C(=CN2)CCO InChI=1S/C10H11NO/c12-6-5-8-7-11-10-4-2-1-3-9(8)10/h1-4,7,11-12H,5-6H2 MBBOMCVGYCRMEA-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Indoles and derivatives (CHEMONTID:0000211) Indoles (CHEMONTID:0002497) 3-alkylindoles (CHEMONTID:0004196) NA (NA) +0401_00450 C18H16O8 4.058 C1=CC(=C(C=C1CC(C(=O)O)OC(=O)C=CC2=CC(=C(C=C2)O)O)O)O InChI=1S/C18H16O8/c19-12-4-1-10(7-14(12)21)3-6-17(23)26-16(18(24)25)9-11-2-5-13(20)15(22)8-11/h1-8,16,19-22H,9H2,(H,24,25) DOUMFZQKYFQNTF-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Cinnamic acids and derivatives (CHEMONTID:0000476) Hydroxycinnamic acids and derivatives (CHEMONTID:0001391) Coumaric acids and derivatives (CHEMONTID:0000059) NA (NA) +0401_00451 C28H34O15 4.07 CC1C(C(C(C(O1)OC2C(C(C(OC2OC3=CC(=C4C(=O)CC(OC4=C3)C5=CC(=C(C=C5)OC)O)O)CO)O)O)O)O)O InChI=1S/C28H34O15/c1-10-21(33)23(35)25(37)27(39-10)43-26-24(36)22(34)19(9-29)42-28(26)40-12-6-14(31)20-15(32)8-17(41-18(20)7-12)11-3-4-16(38-2)13(30)5-11/h3-7,10,17,19,21-31,33-37H,8-9H2,1-2H3 ARGKVCXINMKCAZ-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Flavonoids (CHEMONTID:0000334) Flavonoid glycosides (CHEMONTID:0001111) Flavonoid O-glycosides (CHEMONTID:0001583) Flavonoid-7-O-glycosides (CHEMONTID:0003533) +0401_00452 C16H21NO2 4.101 CC(C)NCC(COC1=CC=CC2=CC=CC=C21)O InChI=1S/C16H21NO2/c1-12(2)17-10-14(18)11-19-16-9-5-7-13-6-3-4-8-15(13)16/h3-9,12,14,17-18H,10-11H2,1-2H3 AQHHHDLHHXJYJD-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Naphthalenes (CHEMONTID:0000023) NA (NA) NA (NA) NA (NA) +0401_00453 C7H12O4 4.114 CCOC(=O)CC(=O)OCC InChI=1S/C7H12O4/c1-3-10-6(8)5-7(9)11-4-2/h3-5H2,1-2H3 IYXGSMUGOJNHAZ-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Dicarboxylic acids and derivatives (CHEMONTID:0000346) NA (NA) NA (NA) +0401_00454 C15H10O8 4.131 C1=C(C=C(C(=C1O)O)O)C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O InChI=1S/C15H10O8/c16-6-3-7(17)11-10(4-6)23-15(14(22)13(11)21)5-1-8(18)12(20)9(19)2-5/h1-4,16-20,22H IKMDFBPHZNJCSN-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Flavonoids (CHEMONTID:0000334) Flavones (CHEMONTID:0001615) Flavonols (CHEMONTID:0001136) NA (NA) +0401_00455 C10H12O5 4.139 CCCOC(=O)C1=CC(=C(C(=C1)O)O)O InChI=1S/C10H12O5/c1-2-3-15-10(14)6-4-7(11)9(13)8(12)5-6/h4-5,11-13H,2-3H2,1H3 ZTHYODDOHIVTJV-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Benzoic acids and derivatives (CHEMONTID:0000176) Hydroxybenzoic acid derivatives (CHEMONTID:0001248) Gallic acid and derivatives (CHEMONTID:0001251) +0401_00456 C17H19N3O3S 4.162 CC1=CN=C(C(=C1OC)C)CS(=O)C2=NC3=C(N2)C=C(C=C3)OC InChI=1S/C17H19N3O3S/c1-10-8-18-15(11(2)16(10)23-4)9-24(21)17-19-13-6-5-12(22-3)7-14(13)20-17/h5-8H,9H2,1-4H3,(H,19,20) SUBDBMMJDZJVOS-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Benzimidazoles (CHEMONTID:0000294) Sulfinylbenzimidazoles (CHEMONTID:0001891) NA (NA) NA (NA) +0401_00457 C17H21NO 4.177 CN(C)CCOC(C1=CC=CC=C1)C2=CC=CC=C2 InChI=1S/C17H21NO/c1-18(2)13-14-19-17(15-9-5-3-6-10-15)16-11-7-4-8-12-16/h3-12,17H,13-14H2,1-2H3 ZZVUWRFHKOJYTH-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Diphenylmethanes (CHEMONTID:0000369) NA (NA) NA (NA) +0401_00458 C9H10O4 4.197 COC1=C(C=CC(=C1)C(=O)OC)O InChI=1S/C9H10O4/c1-12-8-5-6(9(11)13-2)3-4-7(8)10/h3-5,10H,1-2H3 BVWTXUYLKBHMOX-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Benzoic acids and derivatives (CHEMONTID:0000176) Methoxybenzoic acids and derivatives (CHEMONTID:0002344) M-methoxybenzoic acids and derivatives (CHEMONTID:0002347) +0401_00459 C9H11NO2 4.227 CCOC(=O)C1=CC=C(C=C1)N InChI=1S/C9H11NO2/c1-2-12-9(11)7-3-5-8(10)6-4-7/h3-6H,2,10H2,1H3 BLFLLBZGZJTVJG-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Benzoic acids and derivatives (CHEMONTID:0000176) Benzoic acid esters (CHEMONTID:0001350) NA (NA) +0401_00460 C12H21N 4.227 CC12CC3CC(C1)(CC(C3)(C2)N)C InChI=1S/C12H21N/c1-10-3-9-4-11(2,6-10)8-12(13,5-9)7-10/h9H,3-8,13H2,1-2H3 BUGYDGFZZOZRHP-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic nitrogen compounds (CHEMONTID:0004707) Organonitrogen compounds (CHEMONTID:0000278) Amines (CHEMONTID:0002449) Primary amines (CHEMONTID:0002450) Monoalkylamines (CHEMONTID:0000469) +0401_00461 C9H9NO 4.23 CC1C2=CC=CC=C2NC1=O InChI=1S/C9H9NO/c1-6-7-4-2-3-5-8(7)10-9(6)11/h2-6H,1H3,(H,10,11) BBZCPUCZKLTAJQ-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Indoles and derivatives (CHEMONTID:0000211) Indolines (CHEMONTID:0001146) NA (NA) NA (NA) +0401_00462 C16H28N2O4 4.245 CCC(CC)OC1C=C(CC(C1NC(=O)C)N)C(=O)OCC InChI=1S/C16H28N2O4/c1-5-12(6-2)22-14-9-11(16(20)21-7-3)8-13(17)15(14)18-10(4)19/h9,12-15H,5-8,17H2,1-4H3,(H,18,19) VSZGPKBBMSAYNT-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Gamma amino acids and derivatives (CHEMONTID:0001880) +0401_00463 C12H24O11 4.245 C(C1C(C(C(C(O1)OC(C(CO)O)C(C(CO)O)O)O)O)O)O InChI=1S/C12H24O11/c13-1-4(16)7(18)11(5(17)2-14)23-12-10(21)9(20)8(19)6(3-15)22-12/h4-21H,1-3H2 VQHSOMBJVWLPSR-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Fatty Acyls (CHEMONTID:0003909) Fatty acyl glycosides (CHEMONTID:0001766) Fatty acyl glycosides of mono- and disaccharides (CHEMONTID:0003861) NA (NA) +0401_00464 C23H32N6O4S 4.256 CCCC1=NC(=C2N1N=C(NC2=O)C3=C(C=CC(=C3)S(=O)(=O)N4CCN(CC4)CC)OCC)C InChI=1S/C23H32N6O4S/c1-5-8-20-24-16(4)21-23(30)25-22(26-29(20)21)18-15-17(9-10-19(18)33-7-3)34(31,32)28-13-11-27(6-2)12-14-28/h9-10,15H,5-8,11-14H2,1-4H3,(H,25,26,30) SECKRCOLJRRGGV-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Benzenesulfonamides (CHEMONTID:0000031) NA (NA) NA (NA) +0401_00465 C19H21NO 4.259 CN(C)CCC=C1C2=CC=CC=C2COC3=CC=CC=C31 InChI=1S/C19H21NO/c1-20(2)13-7-11-17-16-9-4-3-8-15(16)14-21-19-12-6-5-10-18(17)19/h3-6,8-12H,7,13-14H2,1-2H3 ODQWQRRAPPTVAG-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Benzoxepines (CHEMONTID:0001910) Dibenzoxepines (CHEMONTID:0001988) NA (NA) NA (NA) +0401_00466 C8H8O4 4.275 COC1=CC(=C(C=C1)O)C(=O)O InChI=1S/C8H8O4/c1-12-5-2-3-7(9)6(4-5)8(10)11/h2-4,9H,1H3,(H,10,11) IZZIWIAOVZOBLF-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Benzoic acids and derivatives (CHEMONTID:0000176) Methoxybenzoic acids and derivatives (CHEMONTID:0002344) M-methoxybenzoic acids and derivatives (CHEMONTID:0002347) +0401_00467 C6H12O6 4.29 C(C1C(C(C(C(O1)O)O)O)O)O InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2 WQZGKKKJIJFFOK-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbohydrates and carbohydrate conjugates (CHEMONTID:0000011) Monosaccharides (CHEMONTID:0001540) Hexoses (CHEMONTID:0001498) +0401_00468 C6H12O6 4.29 C(C1C(C(C(C(O1)O)O)O)O)O InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2 WQZGKKKJIJFFOK-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbohydrates and carbohydrate conjugates (CHEMONTID:0000011) Monosaccharides (CHEMONTID:0001540) Hexoses (CHEMONTID:0001498) +0401_00469 C6H12O6 4.29 C(C1C(C(C(C(O1)O)O)O)O)O InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2 WQZGKKKJIJFFOK-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbohydrates and carbohydrate conjugates (CHEMONTID:0000011) Monosaccharides (CHEMONTID:0001540) Hexoses (CHEMONTID:0001498) +0401_00470 C6H12O6 4.29 C1C(C(C(C(O1)(CO)O)O)O)O InChI=1S/C6H12O6/c7-2-6(11)5(10)4(9)3(8)1-12-6/h3-5,7-11H,1-2H2 LKDRXBCSQODPBY-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbohydrates and carbohydrate conjugates (CHEMONTID:0000011) Monosaccharides (CHEMONTID:0001540) NA (NA) +0401_00471 C6H12O6 4.29 C(C1C(C(C(C(O1)O)O)O)O)O InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2 WQZGKKKJIJFFOK-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbohydrates and carbohydrate conjugates (CHEMONTID:0000011) Monosaccharides (CHEMONTID:0001540) Hexoses (CHEMONTID:0001498) +0401_00472 C22H26N2O4S 4.334 CC(=O)OC1C(SC2=CC=CC=C2N(C1=O)CCN(C)C)C3=CC=C(C=C3)OC InChI=1S/C22H26N2O4S/c1-15(25)28-20-21(16-9-11-17(27-4)12-10-16)29-19-8-6-5-7-18(19)24(22(20)26)14-13-23(2)3/h5-12,20-21H,13-14H2,1-4H3 HSUGRBWQSSZJOP-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Benzothiazepines (CHEMONTID:0000317) NA (NA) NA (NA) NA (NA) +0401_00473 C12H10N4O2 4.338 CC1=CC2=C(C=C1C)N=C3C(=N2)C(=O)NC(=O)N3 InChI=1S/C12H10N4O2/c1-5-3-7-8(4-6(5)2)14-10-9(13-7)11(17)16-12(18)15-10/h3-4H,1-2H3,(H2,14,15,16,17,18) ZJTJUVIJVLLGSP-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Pteridines and derivatives (CHEMONTID:0000109) Alloxazines and isoalloxazines (CHEMONTID:0000384) Flavins (CHEMONTID:0001249) NA (NA) +0401_00474 C16H22O11 4.341 CC(=O)OCC1C(C(C(C(O1)OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C InChI=1S/C16H22O11/c1-7(17)22-6-12-13(23-8(2)18)14(24-9(3)19)15(25-10(4)20)16(27-12)26-11(5)21/h12-16H,6H2,1-5H3 LPTITAGPBXDDGR-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Pentacarboxylic acids and derivatives (CHEMONTID:0002995) NA (NA) NA (NA) +0401_00475 C9H6O2 4.35 C1=CC=C(C=C1)C#CC(=O)O InChI=1S/C9H6O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,(H,10,11) XNERWVPQCYSMLC-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) NA (NA) NA (NA) NA (NA) +0401_00476 C9H16O4 4.354 C(CCCC(=O)O)CCCC(=O)O InChI=1S/C9H16O4/c10-8(11)6-4-2-1-3-5-7-9(12)13/h1-7H2,(H,10,11)(H,12,13) BDJRBEYXGGNYIS-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Fatty Acyls (CHEMONTID:0003909) Fatty acids and conjugates (CHEMONTID:0000262) Medium-chain fatty acids (CHEMONTID:0003086) NA (NA) +0401_00477 C27H38N2O4 4.364 CC(C)C(CCCN(C)CCC1=CC(=C(C=C1)OC)OC)(C#N)C2=CC(=C(C=C2)OC)OC InChI=1S/C27H38N2O4/c1-20(2)27(19-28,22-10-12-24(31-5)26(18-22)33-7)14-8-15-29(3)16-13-21-9-11-23(30-4)25(17-21)32-6/h9-12,17-18,20H,8,13-16H2,1-7H3 SGTNSNPWRIOYBX-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Phenylbutylamines (CHEMONTID:0000014) NA (NA) NA (NA) +0401_00478 C15H29NO4 4.387 CCCCCCCC(=O)OC(CC(=O)[O-])C[N+](C)(C)C InChI=1S/C15H29NO4/c1-5-6-7-8-9-10-15(19)20-13(11-14(17)18)12-16(2,3)4/h13H,5-12H2,1-4H3 CXTATJFJDMJMIY-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Fatty Acyls (CHEMONTID:0003909) Fatty acid esters (CHEMONTID:0000324) Acyl carnitines (CHEMONTID:0001095) NA (NA) +0401_00479 C11H11NO2 4.399 C1=CC=C2C(=C1)C(=CN2)CCC(=O)O InChI=1S/C11H11NO2/c13-11(14)6-5-8-7-12-10-4-2-1-3-9(8)10/h1-4,7,12H,5-6H2,(H,13,14) GOLXRNDWAUTYKT-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Indoles and derivatives (CHEMONTID:0000211) Indolyl carboxylic acids and derivatives (CHEMONTID:0001290) NA (NA) NA (NA) +0401_00480 C11H9NO2 4.399 C1=CC=C2C(=C1)C(=CN2)C=CC(=O)O InChI=1S/C11H9NO2/c13-11(14)6-5-8-7-12-10-4-2-1-3-9(8)10/h1-7,12H,(H,13,14) PLVPPLCLBIEYEA-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Indoles and derivatives (CHEMONTID:0000211) Indoles (CHEMONTID:0002497) NA (NA) NA (NA) +0401_00481 C26H29N3O6 4.403 CC1=C(C(C(=C(N1)C)C(=O)OCCN(C)CC2=CC=CC=C2)C3=CC(=CC=C3)[N+](=O)[O-])C(=O)OC InChI=1S/C26H29N3O6/c1-17-22(25(30)34-4)24(20-11-8-12-21(15-20)29(32)33)23(18(2)27-17)26(31)35-14-13-28(3)16-19-9-6-5-7-10-19/h5-12,15,24,27H,13-14,16H2,1-4H3 ZBBHBTPTTSWHBA-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Pyridines and derivatives (CHEMONTID:0000089) Hydropyridines (CHEMONTID:0002224) Dihydropyridines (CHEMONTID:0000367) Dihydropyridinecarboxylic acids and derivatives (CHEMONTID:0001562) +0401_00482 C8H15NOS2 4.405 C1CSSC1CCCCC(=O)N InChI=1S/C8H15NOS2/c9-8(10)4-2-1-3-7-5-6-11-12-7/h7H,1-6H2,(H2,9,10) FCCDDURTIIUXBY-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Dithiolanes (CHEMONTID:0000484) Lipoamides (CHEMONTID:0001154) NA (NA) NA (NA) +0401_00483 C8H14O4 4.424 CCOC(=O)CCC(=O)OCC InChI=1S/C8H14O4/c1-3-11-7(9)5-6-8(10)12-4-2/h3-6H2,1-2H3 DKMROQRQHGEIOW-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Fatty Acyls (CHEMONTID:0003909) Fatty acid esters (CHEMONTID:0000324) NA (NA) NA (NA) +0401_00484 C19H32N2O5 4.436 CCCC(C(=O)OCC)NC(C)C(=O)N1C2CCCCC2CC1C(=O)O InChI=1S/C19H32N2O5/c1-4-8-14(19(25)26-5-2)20-12(3)17(22)21-15-10-7-6-9-13(15)11-16(21)18(23)24/h12-16,20H,4-11H2,1-3H3,(H,23,24) IPVQLZZIHOAWMC-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Peptides (CHEMONTID:0000348) Dipeptides (CHEMONTID:0004830) +0401_00485 C18H24O3 4.456 CC12CCC3C(C1CC(C2O)O)CCC4=C3C=CC(=C4)O InChI=1S/C18H24O3/c1-18-7-6-13-12-5-3-11(19)8-10(12)2-4-14(13)15(18)9-16(20)17(18)21/h3,5,8,13-17,19-21H,2,4,6-7,9H2,1H3 PROQIPRRNZUXQM-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Steroids and steroid derivatives (CHEMONTID:0000258) Estrane steroids (CHEMONTID:0001466) Estrogens and derivatives (CHEMONTID:0003570) NA (NA) +0401_00486 C17H21NO 4.501 CC1=CC=CC=C1OC(CCNC)C2=CC=CC=C2 InChI=1S/C17H21NO/c1-14-8-6-7-11-16(14)19-17(12-13-18-2)15-9-4-3-5-10-15/h3-11,17-18H,12-13H2,1-2H3 VHGCDTVCOLNTBX-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Phenol ethers (CHEMONTID:0002341) NA (NA) NA (NA) NA (NA) +0401_00487 C8H7N 4.552 C1=CC=C2C(=C1)C=CN2 InChI=1S/C8H7N/c1-2-4-8-7(3-1)5-6-9-8/h1-6,9H SIKJAQJRHWYJAI-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Indoles and derivatives (CHEMONTID:0000211) Indoles (CHEMONTID:0002497) NA (NA) NA (NA) +0401_00488 C20H31NO 4.568 C1CCC(CC1)C(CCN2CCCCC2)(C3=CC=CC=C3)O InChI=1S/C20H31NO/c22-20(18-10-4-1-5-11-18,19-12-6-2-7-13-19)14-17-21-15-8-3-9-16-21/h1,4-5,10-11,19,22H,2-3,6-9,12-17H2 HWHLPVGTWGOCJO-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic nitrogen compounds (CHEMONTID:0004707) Organonitrogen compounds (CHEMONTID:0000278) Amines (CHEMONTID:0002449) Aralkylamines (CHEMONTID:0003899) NA (NA) +0401_00489 C19H24N2 4.578 CN(C)CCCN1C2=CC=CC=C2CCC3=CC=CC=C31 InChI=1S/C19H24N2/c1-20(2)14-7-15-21-18-10-5-3-8-16(18)12-13-17-9-4-6-11-19(17)21/h3-6,8-11H,7,12-15H2,1-2H3 BCGWQEUPMDMJNV-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Benzazepines (CHEMONTID:0000293) Dibenzazepines (CHEMONTID:0000320) NA (NA) NA (NA) +0401_00490 C37H67NO13 4.594 CCC1C(C(C(C(=O)C(CC(C(C(C(C(C(=O)O1)C)OC2CC(C(C(O2)C)O)(C)OC)C)OC3C(C(CC(O3)C)N(C)C)O)(C)O)C)C)O)(C)O InChI=1S/C37H67NO13/c1-14-25-37(10,45)30(41)20(4)27(39)18(2)16-35(8,44)32(51-34-28(40)24(38(11)12)15-19(3)47-34)21(5)29(22(6)33(43)49-25)50-26-17-36(9,46-13)31(42)23(7)48-26/h18-26,28-32,34,40-42,44-45H,14-17H2,1-13H3 ULGZDMOVFRHVEP-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbohydrates and carbohydrate conjugates (CHEMONTID:0000011) Aminosaccharides (CHEMONTID:0003305) Aminoglycosides (CHEMONTID:0000282) +0401_00491 C9H14O5 4.604 CCOC(=O)C(C)C(=O)C(=O)OCC InChI=1S/C9H14O5/c1-4-13-8(11)6(3)7(10)9(12)14-5-2/h6H,4-5H2,1-3H3 OQOCQBJWOCRPQY-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Keto acids and derivatives (CHEMONTID:0000389) Beta-keto acids and derivatives (CHEMONTID:0001114) NA (NA) NA (NA) +0401_00492 C9H18O2 4.609 CCCCCCCCC(=O)O InChI=1S/C9H18O2/c1-2-3-4-5-6-7-8-9(10)11/h2-8H2,1H3,(H,10,11) FBUKVWPVBMHYJY-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Fatty Acyls (CHEMONTID:0003909) Fatty acids and conjugates (CHEMONTID:0000262) Medium-chain fatty acids (CHEMONTID:0003086) NA (NA) +0401_00493 C11H11NO2 4.644 COC(=O)CC1=CNC2=CC=CC=C21 InChI=1S/C11H11NO2/c1-14-11(13)6-8-7-12-10-5-3-2-4-9(8)10/h2-5,7,12H,6H2,1H3 KTHADMDGDNYQRX-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Indoles and derivatives (CHEMONTID:0000211) Indolyl carboxylic acids and derivatives (CHEMONTID:0001290) Indole-3-acetic acid derivatives (CHEMONTID:0001252) NA (NA) +0401_00494 C16H29N3O6S 4.65 CCCCCCSCC(C(=O)NCC(=O)O)NC(=O)CCC(C(=O)O)N InChI=1S/C16H29N3O6S/c1-2-3-4-5-8-26-10-12(15(23)18-9-14(21)22)19-13(20)7-6-11(17)16(24)25/h11-12H,2-10,17H2,1H3,(H,18,23)(H,19,20)(H,21,22)(H,24,25) HXJDWCWJDCOHDG-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Peptides (CHEMONTID:0000348) Oligopeptides (CHEMONTID:0004831) +0401_00495 C20H23N 4.678 CN(C)CCC=C1C2=CC=CC=C2CCC3=CC=CC=C31 InChI=1S/C20H23N/c1-21(2)15-7-12-20-18-10-5-3-8-16(18)13-14-17-9-4-6-11-19(17)20/h3-6,8-12H,7,13-15H2,1-2H3 KRMDCWKBEZIMAB-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Dibenzocycloheptenes (CHEMONTID:0000019) NA (NA) NA (NA) NA (NA) +0401_00496 C21H28O5 4.679 CC12CCC(=O)C=C1CCC3C2C(=O)CC4(C3CCC4(C(=O)CO)O)C InChI=1S/C21H28O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h9,14-15,18,22,26H,3-8,10-11H2,1-2H3 MFYSYFVPBJMHGN-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Steroids and steroid derivatives (CHEMONTID:0000258) Hydroxysteroids (CHEMONTID:0001295) 21-hydroxysteroids (CHEMONTID:0003095) NA (NA) +0401_00497 C9H8O2 4.685 C1=CC=C(C=C1)C=CC(=O)O InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11) WBYWAXJHAXSJNI-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Cinnamic acids and derivatives (CHEMONTID:0000476) Cinnamic acids (CHEMONTID:0002504) NA (NA) NA (NA) +0401_00498 C12H13NO2 4.707 C1=CC=C2C(=C1)C(=CN2)CCCC(=O)O InChI=1S/C12H13NO2/c14-12(15)7-3-4-9-8-13-11-6-2-1-5-10(9)11/h1-2,5-6,8,13H,3-4,7H2,(H,14,15) JTEDVYBZBROSJT-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Indoles and derivatives (CHEMONTID:0000211) Indoles (CHEMONTID:0002497) 3-alkylindoles (CHEMONTID:0004196) NA (NA) +0401_00499 C5H8O3 4.71 CC(C)C(=O)C(=O)O InChI=1S/C5H8O3/c1-3(2)4(6)5(7)8/h3H,1-2H3,(H,7,8) QHKABHOOEWYVLI-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Keto acids and derivatives (CHEMONTID:0000389) Short-chain keto acids and derivatives (CHEMONTID:0001416) NA (NA) NA (NA) +0401_00500 C10H18O4 4.748 C(CCCCC(=O)O)CCCC(=O)O InChI=1S/C10H18O4/c11-9(12)7-5-3-1-2-4-6-8-10(13)14/h1-8H2,(H,11,12)(H,13,14) CXMXRPHRNRROMY-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Fatty Acyls (CHEMONTID:0003909) Fatty acids and conjugates (CHEMONTID:0000262) Medium-chain fatty acids (CHEMONTID:0003086) NA (NA) +0401_00501 C26H45NO6S 4.795 CC(CCC(=O)NCCS(=O)(=O)O)C1CCC2C1(CCC3C2C(CC4C3(CCC(C4)O)C)O)C InChI=1S/C26H45NO6S/c1-16(4-7-23(30)27-12-13-34(31,32)33)19-5-6-20-24-21(9-11-26(19,20)3)25(2)10-8-18(28)14-17(25)15-22(24)29/h16-22,24,28-29H,4-15H2,1-3H3,(H,27,30)(H,31,32,33) BHTRKEVKTKCXOH-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Steroids and steroid derivatives (CHEMONTID:0000258) Bile acids, alcohols and derivatives (CHEMONTID:0001445) Taurinated bile acids and derivatives (CHEMONTID:0001159) NA (NA) +0401_00502 C21H30O5 4.827 CC12CCC(=O)C=C1CCC3C2C(CC4(C3CCC4(C(=O)CO)O)C)O InChI=1S/C21H30O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h9,14-16,18,22,24,26H,3-8,10-11H2,1-2H3 JYGXADMDTFJGBT-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Steroids and steroid derivatives (CHEMONTID:0000258) Hydroxysteroids (CHEMONTID:0001295) 21-hydroxysteroids (CHEMONTID:0003095) NA (NA) +0401_00503 C10H10O2 4.847 COC1=CC=CC=C1C=CC=O InChI=1S/C10H10O2/c1-12-10-7-3-2-5-9(10)6-4-8-11/h2-8H,1H3 KKVZAVRSVHUSPL-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Cinnamaldehydes (CHEMONTID:0000029) NA (NA) NA (NA) NA (NA) +0401_00504 C10H20O3 4.878 C(CCCCC(=O)O)CCCCO InChI=1S/C10H20O3/c11-9-7-5-3-1-2-4-6-8-10(12)13/h11H,1-9H2,(H,12,13) YJCJVMMDTBEITC-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Hydroxy acids and derivatives (CHEMONTID:0000472) Medium-chain hydroxy acids and derivatives (CHEMONTID:0000299) NA (NA) NA (NA) +0401_00505 C14H16N2O2 4.883 CCOC(=O)C1=CN=CN1C(C)C2=CC=CC=C2 InChI=1S/C14H16N2O2/c1-3-18-14(17)13-9-15-10-16(13)11(2)12-7-5-4-6-8-12/h4-11H,3H2,1-2H3 NPUKDXXFDDZOKR-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Azoles (CHEMONTID:0000436) Imidazoles (CHEMONTID:0000078) Substituted imidazoles (CHEMONTID:0002310) Carbonylimidazoles (CHEMONTID:0002529) +0401_00506 C12H18N2O3S 4.947 CCCCNC(=O)NS(=O)(=O)C1=CC=C(C=C1)C InChI=1S/C12H18N2O3S/c1-3-4-9-13-12(15)14-18(16,17)11-7-5-10(2)6-8-11/h5-8H,3-4,9H2,1-2H3,(H2,13,14,15) JLRGJRBPOGGCBT-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Benzenesulfonamides (CHEMONTID:0000031) NA (NA) NA (NA) +0401_00507 C21H26N2S2 4.992 CN1CCCCC1CCN2C3=CC=CC=C3SC4=C2C=C(C=C4)SC InChI=1S/C21H26N2S2/c1-22-13-6-5-7-16(22)12-14-23-18-8-3-4-9-20(18)25-21-11-10-17(24-2)15-19(21)23/h3-4,8-11,15-16H,5-7,12-14H2,1-2H3 KLBQZWRITKRQQV-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Benzothiazines (CHEMONTID:0000309) Phenothiazines (CHEMONTID:0000310) NA (NA) NA (NA) +0401_00508 C17H33NO4 5.002 CCCCCCCCCC(=O)OC(CC(=O)[O-])C[N+](C)(C)C InChI=1S/C17H33NO4/c1-5-6-7-8-9-10-11-12-17(21)22-15(13-16(19)20)14-18(2,3)4/h15H,5-14H2,1-4H3 LZOSYCMHQXPBFU-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Fatty Acyls (CHEMONTID:0003909) Fatty acid esters (CHEMONTID:0000324) Acyl carnitines (CHEMONTID:0001095) NA (NA) +0401_00509 C12H13NO2 5.014 CCOC(=O)CC1=CNC2=CC=CC=C21 InChI=1S/C12H13NO2/c1-2-15-12(14)7-9-8-13-11-6-4-3-5-10(9)11/h3-6,8,13H,2,7H2,1H3 HUDBDWIQSIGUDI-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Indoles and derivatives (CHEMONTID:0000211) Indolyl carboxylic acids and derivatives (CHEMONTID:0001290) Indole-3-acetic acid derivatives (CHEMONTID:0001252) NA (NA) +0401_00510 C8H16O3 5.024 CCCCCCC(C(=O)O)O InChI=1S/C8H16O3/c1-2-3-4-5-6-7(9)8(10)11/h7,9H,2-6H2,1H3,(H,10,11) JKRDADVRIYVCCY-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Fatty Acyls (CHEMONTID:0003909) Fatty acids and conjugates (CHEMONTID:0000262) Medium-chain fatty acids (CHEMONTID:0003086) NA (NA) +0401_00511 C10H19NO3 5.05 CCCCCCCC(=O)NCC(=O)O InChI=1S/C10H19NO3/c1-2-3-4-5-6-7-9(12)11-8-10(13)14/h2-8H2,1H3,(H,11,12)(H,13,14) SAVLIIGUQOSOEP-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0401_00512 C10H12O2 5.062 CCC(C1=CC=CC=C1)C(=O)O InChI=1S/C10H12O2/c1-2-9(10(11)12)8-6-4-3-5-7-8/h3-7,9H,2H2,1H3,(H,11,12) OFJWFSNDPCAWDK-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Phenylpropanes (CHEMONTID:0002811) NA (NA) NA (NA) +0401_00513 C10H12O3 5.083 CCCOC(=O)C1=CC=C(C=C1)O InChI=1S/C10H12O3/c1-2-7-13-10(12)8-3-5-9(11)6-4-8/h3-6,11H,2,7H2,1H3 QELSKZZBTMNZEB-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Benzoic acids and derivatives (CHEMONTID:0000176) Benzoic acid esters (CHEMONTID:0001350) p-Hydroxybenzoic acid esters (CHEMONTID:0004701) +0401_00514 C17H18N2O6 5.101 CC1=C(C(C(=C(N1)C)C(=O)OC)C2=CC=CC=C2[N+](=O)[O-])C(=O)OC InChI=1S/C17H18N2O6/c1-9-13(16(20)24-3)15(14(10(2)18-9)17(21)25-4)11-7-5-6-8-12(11)19(22)23/h5-8,15,18H,1-4H3 HYIMSNHJOBLJNT-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Pyridines and derivatives (CHEMONTID:0000089) Hydropyridines (CHEMONTID:0002224) Dihydropyridines (CHEMONTID:0000367) Dihydropyridinecarboxylic acids and derivatives (CHEMONTID:0001562) +0401_00515 C21H30O4 5.111 CC12CCC(=O)C=C1CCC3C2C(CC4(C3CCC4C(=O)CO)C)O InChI=1S/C21H30O4/c1-20-8-7-13(23)9-12(20)3-4-14-15-5-6-16(18(25)11-22)21(15,2)10-17(24)19(14)20/h9,14-17,19,22,24H,3-8,10-11H2,1-2H3 OMFXVFTZEKFJBZ-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Steroids and steroid derivatives (CHEMONTID:0000258) Hydroxysteroids (CHEMONTID:0001295) 21-hydroxysteroids (CHEMONTID:0003095) NA (NA) +0401_00516 C21H30O4 5.111 CC12CCC(=O)C=C1CCC3C2CCC4(C3CCC4(C(=O)CO)O)C InChI=1S/C21H30O4/c1-19-8-5-14(23)11-13(19)3-4-15-16(19)6-9-20(2)17(15)7-10-21(20,25)18(24)12-22/h11,15-17,22,25H,3-10,12H2,1-2H3 WHBHBVVOGNECLV-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Steroids and steroid derivatives (CHEMONTID:0000258) Hydroxysteroids (CHEMONTID:0001295) 21-hydroxysteroids (CHEMONTID:0003095) NA (NA) +0401_00517 C23H32O6 5.113 CC(=O)OCC(=O)C1(CCC2C1(CC(C3C2CCC4=CC(=O)CCC34C)O)C)O InChI=1S/C23H32O6/c1-13(24)29-12-19(27)23(28)9-7-17-16-5-4-14-10-15(25)6-8-21(14,2)20(16)18(26)11-22(17,23)3/h10,16-18,20,26,28H,4-9,11-12H2,1-3H3 ALEXXDVDDISNDU-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Steroids and steroid derivatives (CHEMONTID:0000258) Pregnane steroids (CHEMONTID:0003569) Gluco/mineralocorticoids, progestogins and derivatives (CHEMONTID:0001468) NA (NA) +0401_00518 C8H8O3 5.125 CC1=C(C(=CC=C1)C(=O)O)O InChI=1S/C8H8O3/c1-5-3-2-4-6(7(5)9)8(10)11/h2-4,9H,1H3,(H,10,11) WHSXTWFYRGOBGO-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Benzoic acids and derivatives (CHEMONTID:0000176) Hydroxybenzoic acid derivatives (CHEMONTID:0001248) Salicylic acid and derivatives (CHEMONTID:0000487) +0401_00519 C16H12O4 5.133 COC1=CC=C(C=C1)C2=COC3=C(C2=O)C=CC(=C3)O InChI=1S/C16H12O4/c1-19-12-5-2-10(3-6-12)14-9-20-15-8-11(17)4-7-13(15)16(14)18/h2-9,17H,1H3 HKQYGTCOTHHOMP-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Isoflavonoids (CHEMONTID:0002506) O-methylated isoflavonoids (CHEMONTID:0002586) 4'-O-methylated isoflavonoids (CHEMONTID:0002606) 4'-O-methylisoflavones (CHEMONTID:0002687) +0401_00520 C15H14O4 5.165 CC1=C(C2=CC=CC=C2C(=C1)OC(=O)C)OC(=O)C InChI=1S/C15H14O4/c1-9-8-14(18-10(2)16)12-6-4-5-7-13(12)15(9)19-11(3)17/h4-8H,1-3H3 RYWSYCQQUDFMAU-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Naphthalenes (CHEMONTID:0000023) NA (NA) NA (NA) NA (NA) +0401_00521 C16H14O3 5.201 CC(C1=CC(=CC=C1)C(=O)C2=CC=CC=C2)C(=O)O InChI=1S/C16H14O3/c1-11(16(18)19)13-8-5-9-14(10-13)15(17)12-6-3-2-4-7-12/h2-11H,1H3,(H,18,19) DKYWVDODHFEZIM-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Benzophenones (CHEMONTID:0000120) NA (NA) NA (NA) +0401_00522 C24H40O5 5.223 CC(CCC(=O)O)C1CCC2C1(C(CC3C2C(CC4C3(CCC(C4)O)C)O)O)C InChI=1S/C24H40O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-20,22,25-27H,4-12H2,1-3H3,(H,28,29) BHQCQFFYRZLCQQ-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Steroids and steroid derivatives (CHEMONTID:0000258) Bile acids, alcohols and derivatives (CHEMONTID:0001445) Hydroxy bile acids, alcohols and derivatives (CHEMONTID:0002194) Trihydroxy bile acids, alcohols and derivatives (CHEMONTID:0001104) +0401_00523 C26H29NO 5.234 CCC(=C(C1=CC=CC=C1)C2=CC=C(C=C2)OCCN(C)C)C3=CC=CC=C3 InChI=1S/C26H29NO/c1-4-25(21-11-7-5-8-12-21)26(22-13-9-6-10-14-22)23-15-17-24(18-16-23)28-20-19-27(2)3/h5-18H,4,19-20H2,1-3H3 NKANXQFJJICGDU-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Stilbenes (CHEMONTID:0000253) NA (NA) NA (NA) NA (NA) +0401_00524 C19H37NO4 5.245 CCCCCCCCCCCC(=O)OC(CC(=O)[O-])C[N+](C)(C)C InChI=1S/C19H37NO4/c1-5-6-7-8-9-10-11-12-13-14-19(23)24-17(15-18(21)22)16-20(2,3)4/h17H,5-16H2,1-4H3 FUJLYHJROOYKRA-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Fatty Acyls (CHEMONTID:0003909) Fatty acid esters (CHEMONTID:0000324) Acyl carnitines (CHEMONTID:0001095) NA (NA) +0401_00525 C11H14O2 5.273 C1=CC=C(C=C1)CCCCC(=O)O InChI=1S/C11H14O2/c12-11(13)9-5-4-8-10-6-2-1-3-7-10/h1-3,6-7H,4-5,8-9H2,(H,12,13) BYHDDXPKOZIZRV-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Fatty Acyls (CHEMONTID:0003909) Fatty acids and conjugates (CHEMONTID:0000262) Medium-chain fatty acids (CHEMONTID:0003086) NA (NA) +0401_00526 C18H39NO2 5.302 CCCCCCCCCCCCCCCC(C(CO)N)O InChI=1S/C18H39NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(21)17(19)16-20/h17-18,20-21H,2-16,19H2,1H3 OTKJDMGTUTTYMP-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic nitrogen compounds (CHEMONTID:0004707) Organonitrogen compounds (CHEMONTID:0000278) Amines (CHEMONTID:0002449) Alkanolamines (CHEMONTID:0002460) 1,2-aminoalcohols (CHEMONTID:0001897) +0401_00527 C12H24O3 5.303 C(CCCCCC(=O)O)CCCCCO InChI=1S/C12H24O3/c13-11-9-7-5-3-1-2-4-6-8-10-12(14)15/h13H,1-11H2,(H,14,15) ZDHCZVWCTKTBRY-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Hydroxy acids and derivatives (CHEMONTID:0000472) Medium-chain hydroxy acids and derivatives (CHEMONTID:0000299) NA (NA) NA (NA) +0401_00528 C24H29N5O3 5.319 CCCCC(=O)N(CC1=CC=C(C=C1)C2=CC=CC=C2C3=NNN=N3)C(C(C)C)C(=O)O InChI=1S/C24H29N5O3/c1-4-5-10-21(30)29(22(16(2)3)24(31)32)15-17-11-13-18(14-12-17)19-8-6-7-9-20(19)23-25-27-28-26-23/h6-9,11-14,16,22H,4-5,10,15H2,1-3H3,(H,31,32)(H,25,26,27,28) ACWBQPMHZXGDFX-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0401_00529 C22H28O3 5.323 CC12CCC(=O)C=C1C=CC3C2CCC4(C3CCC45CCC(=O)O5)C InChI=1S/C22H28O3/c1-20-9-5-15(23)13-14(20)3-4-16-17(20)6-10-21(2)18(16)7-11-22(21)12-8-19(24)25-22/h3-4,13,16-18H,5-12H2,1-2H3 UJVLDDZCTMKXJK-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Steroids and steroid derivatives (CHEMONTID:0000258) Steroid lactones (CHEMONTID:0001125) NA (NA) NA (NA) +0401_00530 C36H38N4O8 5.334 CC1=C(C2=CC3=C(C(=C(N3)C=C4C(=C(C(=N4)C=C5C(=C(C(=N5)C=C1N2)C)CCC(=O)O)C)CCC(=O)O)C)CCC(=O)O)CCC(=O)O InChI=1S/C36H38N4O8/c1-17-21(5-9-33(41)42)29-14-27-19(3)22(6-10-34(43)44)30(39-27)15-28-20(4)24(8-12-36(47)48)32(40-28)16-31-23(7-11-35(45)46)18(2)26(38-31)13-25(17)37-29/h13-16,38,40H,5-12H2,1-4H3,(H,41,42)(H,43,44)(H,45,46)(H,47,48) XNBNKCLBGTWWSD-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Tetrapyrroles and derivatives (CHEMONTID:0001455) Porphyrins (CHEMONTID:0000212) NA (NA) NA (NA) +0401_00531 C8H16O2 5.344 CCCC(CCC)C(=O)O InChI=1S/C8H16O2/c1-3-5-7(6-4-2)8(9)10/h7H,3-6H2,1-2H3,(H,9,10) NIJJYAXOARWZEE-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Fatty Acyls (CHEMONTID:0003909) Fatty acids and conjugates (CHEMONTID:0000262) Branched fatty acids (CHEMONTID:0000338) Methyl-branched fatty acids (CHEMONTID:0003544) +0401_00532 C8H16O2 5.352777778 [2H]C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C(=O)O InChI=1S/C8H16O2/c1-2-3-4-5-6-7-8(9)10/h2-7H2,1H3,(H,9,10)/i1D3,2D2,3D2,4D2,5D2,6D2,7D2 WWZKQHOCKIZLMA-PMELWRBQSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Fatty Acyls (CHEMONTID:0003909) Fatty acids and conjugates (CHEMONTID:0000262) Medium-chain fatty acids (CHEMONTID:0003086) NA (NA) +0401_00533 C26H43NO6 5.394 CC(CCC(=O)NCC(=O)O)C1CCC2C1(C(CC3C2C(CC4C3(CCC(C4)O)C)O)O)C InChI=1S/C26H43NO6/c1-14(4-7-22(31)27-13-23(32)33)17-5-6-18-24-19(12-21(30)26(17,18)3)25(2)9-8-16(28)10-15(25)11-20(24)29/h14-21,24,28-30H,4-13H2,1-3H3,(H,27,31)(H,32,33) RFDAIACWWDREDC-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Steroids and steroid derivatives (CHEMONTID:0000258) Bile acids, alcohols and derivatives (CHEMONTID:0001445) Glycinated bile acids and derivatives (CHEMONTID:0001124) NA (NA) diff --git a/processed_data/0401/0401_rtdata_isomeric_success.tsv b/processed_data/0401/0401_rtdata_isomeric_success.tsv new file mode 100644 index 000000000..876dce3aa --- /dev/null +++ b/processed_data/0401/0401_rtdata_isomeric_success.tsv @@ -0,0 +1,534 @@ +id name formula rt smiles.std inchi.std inchikey.std classyfire.kingdom classyfire.superclass classyfire.class classyfire.subclass classyfire.level5 classyfire.level6 comment +0401_00001 C10H26N4 0.581 C(CCNCCCN)CNCCCN InChI=1S/C10H26N4/c11-5-3-9-13-7-1-2-8-14-10-4-6-12/h13-14H,1-12H2 PFNFFQXMRSDOHW-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic nitrogen compounds (CHEMONTID:0004707) Organonitrogen compounds (CHEMONTID:0000278) Amines (CHEMONTID:0002449) Secondary amines (CHEMONTID:0002451) Dialkylamines (CHEMONTID:0002228) +0401_00002 C6H17N3 0.586 C(CN)CNCCCN InChI=1S/C6H17N3/c7-3-1-5-9-6-2-4-8/h9H,1-8H2 OTBHHUPVCYLGQO-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic nitrogen compounds (CHEMONTID:0004707) Organonitrogen compounds (CHEMONTID:0000278) Amines (CHEMONTID:0002449) Secondary amines (CHEMONTID:0002451) Dialkylamines (CHEMONTID:0002228) +0401_00003 C7H19N3 0.588 C(CCNCCCN)CN InChI=1S/C7H19N3/c8-4-1-2-6-10-7-3-5-9/h10H,1-9H2 ATHGHQPFGPMSJY-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic nitrogen compounds (CHEMONTID:0004707) Organonitrogen compounds (CHEMONTID:0000278) Amines (CHEMONTID:0002449) Secondary amines (CHEMONTID:0002451) Dialkylamines (CHEMONTID:0002228) +0401_00004 C12H28N4O 0.596 CC(=O)NCCCNCCCCNCCCN InChI=1S/C12H28N4O/c1-12(17)16-11-5-10-15-8-3-2-7-14-9-4-6-13/h14-15H,2-11,13H2,1H3,(H,16,17) GUNURVWAJRRUAV-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Carboxylic acid derivatives (CHEMONTID:0001093) Carboxylic acid amides (CHEMONTID:0000475) Acetamides (CHEMONTID:0003922) +0401_00005 C4H12N2 0.606 C(CCN)CN InChI=1S/C4H12N2/c5-3-1-2-4-6/h1-6H2 KIDHWZJUCRJVML-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic nitrogen compounds (CHEMONTID:0004707) Organonitrogen compounds (CHEMONTID:0000278) Amines (CHEMONTID:0002449) Primary amines (CHEMONTID:0002450) Monoalkylamines (CHEMONTID:0000469) +0401_00006 C5H14N2 0.613 C(CCN)CCN InChI=1S/C5H14N2/c6-4-2-1-3-5-7/h1-7H2 VHRGRCVQAFMJIZ-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic nitrogen compounds (CHEMONTID:0004707) Organonitrogen compounds (CHEMONTID:0000278) Amines (CHEMONTID:0002449) Primary amines (CHEMONTID:0002450) Monoalkylamines (CHEMONTID:0000469) +0401_00007 C3H10N2 0.613 C(CN)CN InChI=1S/C3H10N2/c4-2-1-3-5/h1-5H2 XFNJVJPLKCPIBV-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic nitrogen compounds (CHEMONTID:0004707) Organonitrogen compounds (CHEMONTID:0000278) Amines (CHEMONTID:0002449) Primary amines (CHEMONTID:0002450) Monoalkylamines (CHEMONTID:0000469) +0401_00008 C5H9N3 0.613 C1=C(NC=N1)CCN InChI=1S/C5H9N3/c6-2-1-5-3-7-4-8-5/h3-4H,1-2,6H2,(H,7,8) NTYJJOPFIAHURM-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic nitrogen compounds (CHEMONTID:0004707) Organonitrogen compounds (CHEMONTID:0000278) Amines (CHEMONTID:0002449) Primary amines (CHEMONTID:0002450) 2-arylethylamines (CHEMONTID:0004253) +0401_00009 C6H11N3O 0.62 C1=C(NC=N1)C[C@@H](CO)N InChI=1S/C6H11N3O/c7-5(3-10)1-6-2-8-4-9-6/h2,4-5,10H,1,3,7H2,(H,8,9)/t5-/m0/s1 ZQISRDCJNBUVMM-YFKPBYRVSA-N Organic compounds (CHEMONTID:0000000) Organic nitrogen compounds (CHEMONTID:0004707) Organonitrogen compounds (CHEMONTID:0000278) Amines (CHEMONTID:0002449) Aralkylamines (CHEMONTID:0003899) NA (NA) +0401_00010 C6H11N3 0.621 CN1C=NC=C1CCN InChI=1S/C6H11N3/c1-9-5-8-4-6(9)2-3-7/h4-5H,2-3,7H2,1H3 CPAGZVLINCPJEH-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic nitrogen compounds (CHEMONTID:0004707) Organonitrogen compounds (CHEMONTID:0000278) Amines (CHEMONTID:0002449) Primary amines (CHEMONTID:0002450) 2-arylethylamines (CHEMONTID:0004253) +0401_00011 C5H14N4 0.628 C(CCN=C(N)N)CN InChI=1S/C5H14N4/c6-3-1-2-4-9-5(7)8/h1-4,6H2,(H4,7,8,9) QYPPJABKJHAVHS-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic nitrogen compounds (CHEMONTID:0004707) Organonitrogen compounds (CHEMONTID:0000278) Guanidines (CHEMONTID:0000375) NA (NA) NA (NA) +0401_00012 C6H14N2O3 0.649 C(CC(C(=O)O)N)C(CN)O InChI=1S/C6H14N2O3/c7-3-4(9)1-2-5(8)6(10)11/h4-5,9H,1-3,7-8H2,(H,10,11) YSMODUONRAFBET-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0401_00013 C6H14N2O3 0.649 C(C[C@@H](C(=O)O)N)[C@H](CN)O InChI=1S/C6H14N2O3/c7-3-4(9)1-2-5(8)6(10)11/h4-5,9H,1-3,7-8H2,(H,10,11)/t4-,5+/m1/s1 YSMODUONRAFBET-UHNVWZDZSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0401_00014 C6H14N2O2 0.65 C(CCN)C[C@@H](C(=O)O)N InChI=1S/C6H14N2O2/c7-4-2-1-3-5(8)6(9)10/h5H,1-4,7-8H2,(H,9,10)/t5-/m0/s1 KDXKERNSBIXSRK-YFKPBYRVSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and 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C([C@@H](C(=O)NCC(=O)O)N)S InChI=1S/C5H10N2O3S/c6-3(2-11)5(10)7-1-4(8)9/h3,11H,1-2,6H2,(H,7,10)(H,8,9)/t3-/m0/s1 ZUKPVRWZDMRIEO-VKHMYHEASA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Peptides (CHEMONTID:0000348) Dipeptides (CHEMONTID:0004830) +0401_00029 C4H8N2O3 0.687 C(C(=O)NCC(=O)O)N InChI=1S/C4H8N2O3/c5-1-3(7)6-2-4(8)9/h1-2,5H2,(H,6,7)(H,8,9) YMAWOPBAYDPSLA-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Peptides (CHEMONTID:0000348) Dipeptides (CHEMONTID:0004830) +0401_00030 C7H16N4O2 0.69 C(CCN=C(N)N)C[C@@H](C(=O)O)N InChI=1S/C7H16N4O2/c8-5(6(12)13)3-1-2-4-11-7(9)10/h5H,1-4,8H2,(H,12,13)(H4,9,10,11)/t5-/m0/s1 QUOGESRFPZDMMT-YFKPBYRVSA-N Organic compounds 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derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Beta amino acids and derivatives (CHEMONTID:0001878) +0401_00045 C2H8NO3P 0.72 C(CP(=O)(O)O)N InChI=1S/C2H8NO3P/c3-1-2-7(4,5)6/h1-3H2,(H2,4,5,6) QQVDJLLNRSOCEL-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Organic phosphonic acids and derivatives (CHEMONTID:0000419) Organic phosphonic acids (CHEMONTID:0001302) NA (NA) NA (NA) +0401_00046 C3H7NO2 0.72 CNCC(=O)O InChI=1S/C3H7NO2/c1-4-2-3(5)6/h4H,2H2,1H3,(H,5,6) FSYKKLYZXJSNPZ-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0401_00047 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(CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0401_00055 C4H7NO4 0.726 C([C@@H](C(=O)O)N)C(=O)O InChI=1S/C4H7NO4/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H,6,7)(H,8,9)/t2-/m0/s1 CKLJMWTZIZZHCS-REOHCLBHSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0401_00056 C4H7NO4 0.726 C([C@H](C(=O)O)N)C(=O)O InChI=1S/C4H7NO4/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H,6,7)(H,8,9)/t2-/m1/s1 CKLJMWTZIZZHCS-UWTATZPHSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and 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C(CC(=O)O)C(=O)CN InChI=1S/C5H9NO3/c6-3-4(7)1-2-5(8)9/h1-3,6H2,(H,8,9) ZGXJTSGNIOSYLO-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Delta amino acids and derivatives (CHEMONTID:0001879) +0401_00062 C5H9NO3 0.733 C1C(CNC1C(=O)O)O InChI=1S/C5H9NO3/c7-3-1-4(5(8)9)6-2-3/h3-4,6-7H,1-2H2,(H,8,9) PMMYEEVYMWASQN-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0401_00063 C5H9NO3 0.733 C1[C@H](CN[C@@H]1C(=O)O)O InChI=1S/C5H9NO3/c7-3-1-4(5(8)9)6-2-3/h3-4,6-7H,1-2H2,(H,8,9)/t3-,4+/m1/s1 PMMYEEVYMWASQN-DMTCNVIQSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0401_00064 C5H9NO3 0.733 C1[C@H](NCC1O)C(=O)O InChI=1S/C5H9NO3/c7-3-1-4(5(8)9)6-2-3/h3-4,6-7H,1-2H2,(H,8,9)/t3?,4-/m0/s1 PMMYEEVYMWASQN-BKLSDQPFSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0401_00065 C5H9NO3 0.733 C1[C@H](CN[C@H]1C(=O)O)O InChI=1S/C5H9NO3/c7-3-1-4(5(8)9)6-2-3/h3-4,6-7H,1-2H2,(H,8,9)/t3-,4-/m1/s1 PMMYEEVYMWASQN-QWWZWVQMSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0401_00066 C2H7NO2S 0.735 C(CS(=O)O)N InChI=1S/C2H7NO2S/c3-1-2-6(4)5/h1-3H2,(H,4,5) VVIUBCNYACGLLV-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Sulfinic acids and derivatives (CHEMONTID:0000269) Sulfinic acids (CHEMONTID:0001269) NA (NA) NA (NA) +0401_00067 C5H15NO4P 0.735 C[N+](C)(C)CCOP(=O)(O)O InChI=1S/C5H14NO4P/c1-6(2,3)4-5-10-11(7,8)9/h4-5H2,1-3H3,(H-,7,8,9)/p+1 YHHSONZFOIEMCP-UHFFFAOYSA-O Organic compounds (CHEMONTID:0000000) Organic nitrogen compounds (CHEMONTID:0004707) Organonitrogen compounds (CHEMONTID:0000278) Quaternary ammonium salts (CHEMONTID:0000503) Cholines (CHEMONTID:0001012) Phosphocholines (CHEMONTID:0001250) +0401_00068 C4H5N3O 0.739 C1=C(NC(=O)N=C1)N InChI=1S/C4H5N3O/c5-3-1-2-6-4(8)7-3/h1-2H,(H3,5,6,7,8) 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acids and derivatives (CHEMONTID:0000060) +0401_00071 C6H12O6 0.74 C([C@@H]1[C@H]([C@@H]([C@@H](C(O1)O)O)O)O)O InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4+,5+,6?/m1/s1 WQZGKKKJIJFFOK-QTVWNMPRSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbohydrates and carbohydrate conjugates (CHEMONTID:0000011) Monosaccharides (CHEMONTID:0001540) Hexoses (CHEMONTID:0001498) +0401_00072 C6H12O6 0.74 C1[C@@H]([C@H]([C@@H](C(O1)(CO)O)O)O)O InChI=1S/C6H12O6/c7-2-6(11)5(10)4(9)3(8)1-12-6/h3-5,7-11H,1-2H2/t3-,4+,5-,6?/m0/s1 LKDRXBCSQODPBY-AMVSKUEXSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbohydrates and carbohydrate conjugates (CHEMONTID:0000011) Monosaccharides (CHEMONTID:0001540) NA (NA) +0401_00073 C6H12O6 0.74 C1[C@H]([C@H]([C@@H](C(O1)(CO)O)O)O)O InChI=1S/C6H12O6/c7-2-6(11)5(10)4(9)3(8)1-12-6/h3-5,7-11H,1-2H2/t3-,4-,5+,6?/m1/s1 LKDRXBCSQODPBY-VRPWFDPXSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbohydrates and carbohydrate conjugates (CHEMONTID:0000011) Monosaccharides (CHEMONTID:0001540) NA (NA) +0401_00074 C6H12O6 0.74 C([C@H]1[C@H]([C@@H]([C@@H](C(O1)O)O)O)O)O InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3+,4-,5-,6?/m0/s1 WQZGKKKJIJFFOK-QRXFDPRISA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbohydrates and carbohydrate conjugates (CHEMONTID:0000011) Monosaccharides (CHEMONTID:0001540) Hexoses (CHEMONTID:0001498) +0401_00075 C12H18N4O4PS 0.74 CC1=C(SC=[N+]1CC2=CN=C(N=C2N)C)CCOP(=O)(O)O InChI=1S/C12H17N4O4PS/c1-8-11(3-4-20-21(17,18)19)22-7-16(8)6-10-5-14-9(2)15-12(10)13/h5,7H,3-4,6H2,1-2H3,(H3-,13,14,15,17,18,19)/p+1 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acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0401_00078 C5H9NO4 0.745 CN[C@H](CC(=O)O)C(=O)O InChI=1S/C5H9NO4/c1-6-3(5(9)10)2-4(7)8/h3,6H,2H2,1H3,(H,7,8)(H,9,10)/t3-/m1/s1 HOKKHZGPKSLGJE-GSVOUGTGSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0401_00079 C6H13NO4 0.747 C(CO)N(CCO)CC(=O)O InChI=1S/C6H13NO4/c8-3-1-7(2-4-9)5-6(10)11/h8-9H,1-5H2,(H,10,11) FSVCELGFZIQNCK-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0401_00080 C8H20NO6P 0.747 C[N+](C)(C)CCOP(=O)([O-])OC[C@@H](CO)O InChI=1S/C8H20NO6P/c1-9(2,3)4-5-14-16(12,13)15-7-8(11)6-10/h8,10-11H,4-7H2,1-3H3/t8-/m1/s1 SUHOQUVVVLNYQR-MRVPVSSYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Glycerophospholipids (CHEMONTID:0000256) Glycerophosphocholines (CHEMONTID:0002213) NA (NA) NA (NA) +0401_00081 C6H12O5 0.75 C[C@H]1[C@@H]([C@H]([C@H](C(O1)O)O)O)O InChI=1S/C6H12O5/c1-2-3(7)4(8)5(9)6(10)11-2/h2-10H,1H3/t2-,3-,4+,5+,6?/m0/s1 SHZGCJCMOBCMKK-JFNONXLTSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbohydrates and carbohydrate conjugates (CHEMONTID:0000011) Monosaccharides (CHEMONTID:0001540) Hexoses (CHEMONTID:0001498) +0401_00082 C6H12O5 0.75 C[C@@H]([C@H]([C@H]([C@@H](C=O)O)O)O)O InChI=1S/C6H12O5/c1-3(8)5(10)6(11)4(9)2-7/h2-6,8-11H,1H3/t3-,4+,5+,6-/m0/s1 PNNNRSAQSRJVSB-KCDKBNATSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbohydrates and carbohydrate conjugates (CHEMONTID:0000011) Monosaccharides (CHEMONTID:0001540) Hexoses (CHEMONTID:0001498) +0401_00083 C6H12O6 0.750444444 [2H][C@@]1([C@]([C@@](OC([C@]1([2H])O)([2H])O)([2H])C([2H])([2H])O)([2H])O)O InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4+,5-,6?/m1/s1/i1D2,2D,3D,4D,5D,6D WQZGKKKJIJFFOK-QCQRZMBHSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Fatty Acyls (CHEMONTID:0003909) Fatty acyl glycosides (CHEMONTID:0001766) Fatty acyl glycosides of mono- and disaccharides (CHEMONTID:0003861) NA (NA) +0401_00084 C6H13N3O3 0.752 C(C[C@@H](C(=O)O)N)CNC(=O)N InChI=1S/C6H13N3O3/c7-4(5(10)11)2-1-3-9-6(8)12/h4H,1-3,7H2,(H,10,11)(H3,8,9,12)/t4-/m0/s1 RHGKLRLOHDJJDR-BYPYZUCNSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0401_00085 C4H7NO2 0.755 C1CC1(C(=O)O)N InChI=1S/C4H7NO2/c5-4(1-2-4)3(6)7/h1-2,5H2,(H,6,7) PAJPWUMXBYXFCZ-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0401_00086 C3H7NO2S 0.756 C([C@@H](C(=O)O)N)S InChI=1S/C3H7NO2S/c4-2(1-7)3(5)6/h2,7H,1,4H2,(H,5,6)/t2-/m0/s1 XUJNEKJLAYXESH-REOHCLBHSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0401_00087 C6H14O6 0.756 C([C@H]([C@H]([C@@H]([C@@H](CO)O)O)O)O)O InChI=1S/C6H14O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3-12H,1-2H2/t3-,4-,5-,6-/m1/s1 FBPFZTCFMRRESA-KVTDHHQDSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbohydrates and carbohydrate conjugates (CHEMONTID:0000011) Sugar alcohols (CHEMONTID:0002210) NA (NA) +0401_00088 C6H14O6 0.756 C([C@H]([C@@H]([C@@H]([C@H](CO)O)O)O)O)O InChI=1S/C6H14O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3-12H,1-2H2/t3-,4+,5+,6- FBPFZTCFMRRESA-GUCUJZIJSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbohydrates and carbohydrate conjugates (CHEMONTID:0000011) Sugar alcohols (CHEMONTID:0002210) NA (NA) +0401_00089 C3H7NO5S 0.758 C(C(C(=O)O)N)S(=O)(=O)O InChI=1S/C3H7NO5S/c4-2(3(5)6)1-10(7,8)9/h2H,1,4H2,(H,5,6)(H,7,8,9) XVOYSCVBGLVSOL-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0401_00090 C3H6O3 0.76 C(CO)C(=O)O InChI=1S/C3H6O3/c4-2-1-3(5)6/h4H,1-2H2,(H,5,6) ALRHLSYJTWAHJZ-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Hydroxy acids and derivatives (CHEMONTID:0000472) Beta hydroxy acids and derivatives (CHEMONTID:0001713) NA (NA) NA (NA) +0401_00091 C3H5NO4 0.761 C(C(=O)O)(C(=O)O)N InChI=1S/C3H5NO4/c4-1(2(5)6)3(7)8/h1H,4H2,(H,5,6)(H,7,8) JINBYESILADKFW-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0401_00092 C8H11NO3 0.761 C1=CC(=C(C=C1[C@H](CN)O)O)O InChI=1S/C8H11NO3/c9-4-8(12)5-1-2-6(10)7(11)3-5/h1-3,8,10-12H,4,9H2/t8-/m0/s1 SFLSHLFXELFNJZ-QMMMGPOBSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Phenols (CHEMONTID:0000134) Benzenediols (CHEMONTID:0001286) Catechols (CHEMONTID:0000135) NA (NA) +0401_00093 C4H8N4O4 0.765 C(C(=O)O)(NC(=O)N)NC(=O)N InChI=1S/C4H8N4O4/c5-3(11)7-1(2(9)10)8-4(6)12/h1H,(H,9,10)(H3,5,7,11)(H3,6,8,12) NUCLJNSWZCHRKL-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0401_00094 C5H12O5 0.766 C(C(C(C(CO)O)O)O)O InChI=1S/C5H12O5/c6-1-3(8)5(10)4(9)2-7/h3-10H,1-2H2 HEBKCHPVOIAQTA-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbohydrates and carbohydrate conjugates (CHEMONTID:0000011) Sugar alcohols (CHEMONTID:0002210) NA (NA) +0401_00095 C5H12O5 0.766 C([C@H](C([C@H](CO)O)O)O)O InChI=1S/C5H12O5/c6-1-3(8)5(10)4(9)2-7/h3-10H,1-2H2/t3-,4+,5? HEBKCHPVOIAQTA-NGQZWQHPSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbohydrates and carbohydrate conjugates (CHEMONTID:0000011) Sugar alcohols (CHEMONTID:0002210) NA (NA) +0401_00096 C5H12O5 0.766 C([C@@H](C([C@H](CO)O)O)O)O InChI=1S/C5H12O5/c6-1-3(8)5(10)4(9)2-7/h3-10H,1-2H2/t3-,4-/m0/s1 HEBKCHPVOIAQTA-IMJSIDKUSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbohydrates and carbohydrate conjugates (CHEMONTID:0000011) Sugar alcohols (CHEMONTID:0002210) NA (NA) +0401_00097 C12H22O11 0.767 C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@]2([C@H]([C@@H]([C@H](O2)CO)O)O)CO)O)O)O)O InChI=1S/C12H22O11/c13-1-4-6(16)8(18)9(19)11(21-4)23-12(3-15)10(20)7(17)5(2-14)22-12/h4-11,13-20H,1-3H2/t4-,5-,6-,7-,8+,9-,10+,11-,12+/m1/s1 CZMRCDWAGMRECN-UGDNZRGBSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbohydrates and carbohydrate conjugates (CHEMONTID:0000011) Glycosyl compounds (CHEMONTID:0002105) O-glycosyl compounds (CHEMONTID:0002207) +0401_00098 C12H22O11 0.767 C([C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2O)O)O)CO)O)O)O)O InChI=1S/C12H22O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-20H,1-2H2/t3-,4-,5+,6+,7-,8-,9-,10-,11-,12+/m1/s1 GUBGYTABKSRVRQ-DCSYEGIMSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbohydrates and carbohydrate conjugates (CHEMONTID:0000011) Glycosyl compounds (CHEMONTID:0002105) O-glycosyl compounds (CHEMONTID:0002207) +0401_00099 C12H22O11 0.767 C([C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](O[C@@]([C@H]2O)(CO)O)CO)O)O)O)O InChI=1S/C12H22O11/c13-1-4-6(16)7(17)8(18)11(21-4)22-9-5(2-14)23-12(20,3-15)10(9)19/h4-11,13-20H,1-3H2/t4-,5-,6+,7+,8-,9-,10+,11+,12-/m1/s1 JCQLYHFGKNRPGE-FCVZTGTOSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbohydrates and carbohydrate conjugates (CHEMONTID:0000011) Glycosyl compounds (CHEMONTID:0002105) O-glycosyl compounds (CHEMONTID:0002207) +0401_00100 C12H22O11 0.767 C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@@H]2[C@H](OC([C@@H]([C@H]2O)O)O)CO)O)O)O)O InChI=1S/C12H22O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-20H,1-2H2/t3-,4-,5-,6+,7-,8-,9-,10-,11?,12-/m1/s1 GUBGYTABKSRVRQ-PICCSMPSSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbohydrates and carbohydrate conjugates (CHEMONTID:0000011) Glycosyl compounds (CHEMONTID:0002105) O-glycosyl compounds (CHEMONTID:0002207) +0401_00101 C12H22O11 0.767 C([C@@H]1[C@@H]([C@@H]([C@H]([C@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H](C(O2)O)O)O)O)O)O)O)O InChI=1S/C12H22O11/c13-1-3-5(14)8(17)10(19)12(23-3)21-2-4-6(15)7(16)9(18)11(20)22-4/h3-20H,1-2H2/t3-,4-,5+,6-,7+,8+,9-,10-,11?,12+/m1/s1 DLRVVLDZNNYCBX-ABXHMFFYSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbohydrates and carbohydrate conjugates (CHEMONTID:0000011) Glycosyl compounds (CHEMONTID:0002105) O-glycosyl compounds (CHEMONTID:0002207) +0401_00102 C3H7NO4S 0.77 C([C@@H](C(=O)O)N)S(=O)O InChI=1S/C3H7NO4S/c4-2(3(5)6)1-9(7)8/h2H,1,4H2,(H,5,6)(H,7,8)/t2-/m0/s1 ADVPTQAUNPRNPO-REOHCLBHSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0401_00103 C5H9N3O4 0.771 C([C@@H](C(=O)O)N=C(N)N)C(=O)O InChI=1S/C5H9N3O4/c6-5(7)8-2(4(11)12)1-3(9)10/h2H,1H2,(H,9,10)(H,11,12)(H4,6,7,8)/t2-/m0/s1 VVHOUVWJCQOYGG-REOHCLBHSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0401_00104 C4H8O3 0.772 CC(CC(=O)O)O InChI=1S/C4H8O3/c1-3(5)2-4(6)7/h3,5H,2H2,1H3,(H,6,7) WHBMMWSBFZVSSR-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Hydroxy acids and derivatives (CHEMONTID:0000472) Beta hydroxy acids and derivatives (CHEMONTID:0001713) NA (NA) NA (NA) +0401_00105 C6H10O6 0.772 C([C@@H]1[C@H]([C@@H]([C@H](C(=O)O1)O)O)O)O InChI=1S/C6H10O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-5,7-10H,1H2/t2-,3-,4+,5-/m1/s1 PHOQVHQSTUBQQK-SQOUGZDYSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbohydrates and carbohydrate conjugates (CHEMONTID:0000011) Monosaccharides (CHEMONTID:0001540) Hexoses (CHEMONTID:0001498) +0401_00106 C4H8O3 0.772 C[C@H](CC(=O)O)O InChI=1S/C4H8O3/c1-3(5)2-4(6)7/h3,5H,2H2,1H3,(H,6,7)/t3-/m1/s1 WHBMMWSBFZVSSR-GSVOUGTGSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Hydroxy acids and derivatives (CHEMONTID:0000472) Beta hydroxy acids and derivatives (CHEMONTID:0001713) NA (NA) NA (NA) +0401_00107 C6H10O6 0.772 C([C@@H]([C@@H]1[C@@H]([C@@H](C(=O)O1)O)O)O)O InChI=1S/C6H10O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2-5,7-10H,1H2/t2-,3+,4-,5+/m0/s1 SXZYCXMUPBBULW-SKNVOMKLSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Lactones (CHEMONTID:0000050) Gamma butyrolactones (CHEMONTID:0001245) NA (NA) NA (NA) +0401_00108 C8H9NO3 0.774 C1=CC(=CC=C1[C@@H](C(=O)O)N)O InChI=1S/C8H9NO3/c9-7(8(11)12)5-1-3-6(10)4-2-5/h1-4,7,10H,9H2,(H,11,12)/t7-/m0/s1 LJCWONGJFPCTTL-ZETCQYMHSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0401_00109 C4H10O4 0.775 C([C@H]([C@@H](CO)O)O)O InChI=1S/C4H10O4/c5-1-3(7)4(8)2-6/h3-8H,1-2H2/t3-,4-/m1/s1 UNXHWFMMPAWVPI-QWWZWVQMSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbohydrates and carbohydrate conjugates (CHEMONTID:0000011) Sugar alcohols (CHEMONTID:0002210) NA (NA) +0401_00110 C4H10O4 0.775 C([C@H]([C@H](CO)O)O)O InChI=1S/C4H10O4/c5-1-3(7)4(8)2-6/h3-8H,1-2H2/t3-,4+ UNXHWFMMPAWVPI-ZXZARUISSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbohydrates and carbohydrate conjugates (CHEMONTID:0000011) Sugar alcohols (CHEMONTID:0002210) NA (NA) +0401_00111 C7H15NO2 0.776 C[N+](C)(C)CCCC(=O)[O-] InChI=1S/C7H15NO2/c1-8(2,3)6-4-5-7(9)10/h4-6H2,1-3H3 JHPNVNIEXXLNTR-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Fatty Acyls (CHEMONTID:0003909) Fatty acids and conjugates (CHEMONTID:0000262) Straight chain fatty acids (CHEMONTID:0000333) NA (NA) +0401_00112 C8H15NO3 0.777 C1CC(CCC1C(C(=O)O)N)O InChI=1S/C8H15NO3/c9-7(8(11)12)5-1-3-6(10)4-2-5/h5-7,10H,1-4,9H2,(H,11,12) IMYYCZADDHYKLF-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0401_00113 C4H6N4O3 0.779 C1(C(=O)NC(=O)N1)NC(=O)N InChI=1S/C4H6N4O3/c5-3(10)6-1-2(9)8-4(11)7-1/h1H,(H3,5,6,10)(H2,7,8,9,11) POJWUDADGALRAB-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Azoles (CHEMONTID:0000436) Imidazoles (CHEMONTID:0000078) NA (NA) NA (NA) +0401_00114 C6H13O9P 0.783 C([C@@H]1[C@H]([C@@H]([C@@H](C(O1)O)O)O)O)OP(=O)(O)O InChI=1S/C6H13O9P/c7-3-2(1-14-16(11,12)13)15-6(10)5(9)4(3)8/h2-10H,1H2,(H2,11,12,13)/t2-,3-,4+,5+,6?/m1/s1 NBSCHQHZLSJFNQ-QTVWNMPRSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbohydrates and carbohydrate conjugates (CHEMONTID:0000011) Monosaccharides (CHEMONTID:0001540) Hexoses (CHEMONTID:0001498) +0401_00115 C6H13O9P 0.783 C([C@@H]1[C@@H]([C@@H]([C@H]([C@H](O1)OP(=O)(O)O)O)O)O)O InChI=1S/C6H13O9P/c7-1-2-3(8)4(9)5(10)6(14-2)15-16(11,12)13/h2-10H,1H2,(H2,11,12,13)/t2-,3+,4+,5-,6-/m1/s1 HXXFSFRBOHSIMQ-FPRJBGLDSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbohydrates and carbohydrate conjugates (CHEMONTID:0000011) Monosaccharides (CHEMONTID:0001540) Monosaccharide phosphates (CHEMONTID:0001541) +0401_00116 C6H11NO4 0.783 CN[C@@H](CCC(=O)O)C(=O)O InChI=1S/C6H11NO4/c1-7-4(6(10)11)2-3-5(8)9/h4,7H,2-3H2,1H3,(H,8,9)(H,10,11)/t4-/m0/s1 XLBVNMSMFQMKEY-BYPYZUCNSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0401_00117 C6H13O9P 0.783 C([C@H]([C@H]([C@@H]([C@H](C=O)O)O)O)O)OP(=O)(O)O InChI=1S/C6H13O9P/c7-1-3(8)5(10)6(11)4(9)2-15-16(12,13)14/h1,3-6,8-11H,2H2,(H2,12,13,14)/t3-,4+,5+,6+/m0/s1 VFRROHXSMXFLSN-SLPGGIOYSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbohydrates and carbohydrate conjugates (CHEMONTID:0000011) Monosaccharides (CHEMONTID:0001540) Monosaccharide phosphates (CHEMONTID:0001541) +0401_00118 C6H13O9P 0.783 C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)OP(=O)(O)O)O)O)O)O InChI=1S/C6H13O9P/c7-1-2-3(8)4(9)5(10)6(14-2)15-16(11,12)13/h2-10H,1H2,(H2,11,12,13)/t2-,3-,4+,5-,6-/m1/s1 HXXFSFRBOHSIMQ-VFUOTHLCSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbohydrates and carbohydrate conjugates (CHEMONTID:0000011) Monosaccharides (CHEMONTID:0001540) Monosaccharide phosphates (CHEMONTID:0001541) +0401_00119 C6H10O7 0.786 C(C(=O)C(C(C(C(=O)O)O)O)O)O InChI=1S/C6H10O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h3-5,7,9-11H,1H2,(H,12,13) IZSRJDGCGRAUAR-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Hydroxy acids and derivatives (CHEMONTID:0000472) Medium-chain hydroxy acids and derivatives (CHEMONTID:0000299) NA (NA) NA (NA) +0401_00120 C4H9N3O2 0.787 CN(CC(=O)O)C(=N)N InChI=1S/C4H9N3O2/c1-7(4(5)6)2-3(8)9/h2H2,1H3,(H3,5,6)(H,8,9) CVSVTCORWBXHQV-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0401_00121 C6H7NO 0.788 C1=CC(=CC=C1N)O InChI=1S/C6H7NO/c7-5-1-3-6(8)4-2-5/h1-4,8H,7H2 PLIKAWJENQZMHA-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Aniline and substituted anilines (CHEMONTID:0000284) NA (NA) NA (NA) +0401_00122 C4H9NO2 0.793 CC(C)(C(=O)O)N InChI=1S/C4H9NO2/c1-4(2,5)3(6)7/h5H2,1-2H3,(H,6,7) FUOOLUPWFVMBKG-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0401_00123 C4H9NO2 0.793 CCC(C(=O)O)N InChI=1S/C4H9NO2/c1-2-3(5)4(6)7/h3H,2,5H2,1H3,(H,6,7) QWCKQJZIFLGMSD-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0401_00124 C4H9NO2 0.793 CC(CN)C(=O)O InChI=1S/C4H9NO2/c1-3(2-5)4(6)7/h3H,2,5H2,1H3,(H,6,7) QCHPKSFMDHPSNR-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Beta amino acids and derivatives (CHEMONTID:0001878) +0401_00125 C4H9NO2 0.793 CC[C@H](C(=O)O)N InChI=1S/C4H9NO2/c1-2-3(5)4(6)7/h3H,2,5H2,1H3,(H,6,7)/t3-/m1/s1 QWCKQJZIFLGMSD-GSVOUGTGSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0401_00126 C3H8NO6P 0.795 C([C@@H](C(=O)O)N)OP(=O)(O)O InChI=1S/C3H8NO6P/c4-2(3(5)6)1-10-11(7,8)9/h2H,1,4H2,(H,5,6)(H2,7,8,9)/t2-/m0/s1 BZQFBWGGLXLEPQ-REOHCLBHSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0401_00127 C7H7NO2 0.797 C[N+]1=CC=CC(=C1)C(=O)[O-] InChI=1S/C7H7NO2/c1-8-4-2-3-6(5-8)7(9)10/h2-5H,1H3 WWNNZCOKKKDOPX-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Alkaloids and derivatives (CHEMONTID:0000279) NA (NA) NA (NA) NA (NA) NA (NA) +0401_00128 C14H26N4O11P2 0.797 C[N+](C)(C)CCOP(=O)([O-])OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=CC(=NC2=O)N)O)O InChI=1S/C14H26N4O11P2/c1-18(2,3)6-7-26-30(22,23)29-31(24,25)27-8-9-11(19)12(20)13(28-9)17-5-4-10(15)16-14(17)21/h4-5,9,11-13,19-20H,6-8H2,1-3H3,(H3-,15,16,21,22,23,24,25)/t9-,11-,12-,13-/m1/s1 RZZPDXZPRHQOCG-OJAKKHQRSA-N Organic compounds (CHEMONTID:0000000) Nucleosides, nucleotides, and analogues (CHEMONTID:0000289) Pyrimidine nucleotides (CHEMONTID:0001509) Pyrimidine ribonucleotides (CHEMONTID:0002147) Pyrimidine ribonucleoside diphosphates (CHEMONTID:0001621) NA (NA) +0401_00129 C5H11O8P 0.801 C([C@@H]1[C@H]([C@H](C(O1)O)O)O)OP(=O)(O)O InChI=1S/C5H11O8P/c6-3-2(1-12-14(9,10)11)13-5(8)4(3)7/h2-8H,1H2,(H2,9,10,11)/t2-,3-,4-,5?/m1/s1 KTVPXOYAKDPRHY-SOOFDHNKSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbohydrates and carbohydrate conjugates (CHEMONTID:0000011) Monosaccharides (CHEMONTID:0001540) Pentoses (CHEMONTID:0001497) +0401_00130 CH4N2S 0.803 C(=S)(N)N InChI=1S/CH4N2S/c2-1(3)4/h(H4,2,3,4) UMGDCJDMYOKAJW-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organosulfur compounds (CHEMONTID:0000004) Thioureas (CHEMONTID:0001209) NA (NA) NA (NA) NA (NA) +0401_00131 C6H10O5 0.807 C1[C@@H]2[C@H]([C@@H]([C@H]([C@H](O1)O2)O)O)O InChI=1S/C6H10O5/c7-3-2-1-10-6(11-2)5(9)4(3)8/h2-9H,1H2/t2-,3-,4+,5-,6-/m1/s1 TWNIBLMWSKIRAT-VFUOTHLCSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Oxepanes (CHEMONTID:0001729) NA (NA) NA (NA) NA (NA) +0401_00132 C5H9NO2 0.811 C1C[C@@H](NC1)C(=O)O InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/t4-/m1/s1 ONIBWKKTOPOVIA-SCSAIBSYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0401_00133 C5H9NO2 0.811 C1C[C@H](NC1)C(=O)O InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/t4-/m0/s1 ONIBWKKTOPOVIA-BYPYZUCNSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0401_00134 C4H11N5 0.813 CN(C)C(=N)N=C(N)N InChI=1S/C4H11N5/c1-9(2)4(7)8-3(5)6/h1-2H3,(H5,5,6,7,8) XZWYZXLIPXDOLR-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic nitrogen compounds (CHEMONTID:0004707) Organonitrogen compounds (CHEMONTID:0000278) Guanidines (CHEMONTID:0000375) Biguanides (CHEMONTID:0000474) NA (NA) +0401_00135 C3H9O6P 0.813 C(C(CO)OP(=O)(O)O)O InChI=1S/C3H9O6P/c4-1-3(2-5)9-10(6,7)8/h3-5H,1-2H2,(H2,6,7,8) DHCLVCXQIBBOPH-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Glycerophospholipids (CHEMONTID:0000256) Glycerophosphates (CHEMONTID:0002214) NA (NA) NA (NA) +0401_00136 C7H15N3O3 0.813 C(CCNC(=O)N)C[C@@H](C(=O)O)N InChI=1S/C7H15N3O3/c8-5(6(11)12)3-1-2-4-10-7(9)13/h5H,1-4,8H2,(H,11,12)(H3,9,10,13)/t5-/m0/s1 XIGSAGMEBXLVJJ-YFKPBYRVSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0401_00137 C5H6N2O2 0.813 C1=C(NC=N1)CC(=O)O InChI=1S/C5H6N2O2/c8-5(9)1-4-2-6-3-7-4/h2-3H,1H2,(H,6,7)(H,8,9) PRJKNHOMHKJCEJ-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Azoles (CHEMONTID:0000436) Imidazoles (CHEMONTID:0000078) Substituted imidazoles (CHEMONTID:0002310) Imidazolyl carboxylic acids and derivatives (CHEMONTID:0001227) +0401_00138 C6H11NO4 0.814 C(CC(C(=O)O)N)CC(=O)O InChI=1S/C6H11NO4/c7-4(6(10)11)2-1-3-5(8)9/h4H,1-3,7H2,(H,8,9)(H,10,11) OYIFNHCXNCRBQI-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0401_00139 C6H11NO4 0.814 C(C[C@@H](C(=O)O)N)CC(=O)O InChI=1S/C6H11NO4/c7-4(6(10)11)2-1-3-5(8)9/h4H,1-3,7H2,(H,8,9)(H,10,11)/t4-/m0/s1 OYIFNHCXNCRBQI-BYPYZUCNSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0401_00140 C5H9NO4 0.815 CC(=O)OC[C@@H](C(=O)O)N InChI=1S/C5H9NO4/c1-3(7)10-2-4(6)5(8)9/h4H,2,6H2,1H3,(H,8,9)/t4-/m0/s1 VZXPDPZARILFQX-BYPYZUCNSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0401_00141 C6H12O5 0.816 C1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O InChI=1S/C6H12O5/c7-1-4-6(10)5(9)3(8)2-11-4/h3-10H,1-2H2/t3-,4+,5+,6+/m0/s1 MPCAJMNYNOGXPB-SLPGGIOYSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbohydrates and carbohydrate conjugates (CHEMONTID:0000011) Monosaccharides (CHEMONTID:0001540) NA (NA) +0401_00142 C18H32O16 0.818 C([C@@H]1[C@@H]([C@@H]([C@H](C(O1)OC[C@@H]2[C@H]([C@@H]([C@H](C(O2)O[C@]3([C@H]([C@@H]([C@H](O3)CO)O)O)CO)O)O)O)O)O)O)O InChI=1S/C18H32O16/c19-1-5-8(22)11(25)13(27)16(31-5)30-3-7-9(23)12(26)14(28)17(32-7)34-18(4-21)15(29)10(24)6(2-20)33-18/h5-17,19-29H,1-4H2/t5-,6-,7-,8+,9-,10-,11+,12+,13-,14-,15+,16?,17?,18+/m1/s1 MUPFEKGTMRGPLJ-BQCSWRFHSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbohydrates and carbohydrate conjugates (CHEMONTID:0000011) Oligosaccharides (CHEMONTID:0000198) NA (NA) +0401_00143 C11H19NO9 0.818 CC(=O)N[C@@H]1[C@H](CC(O[C@H]1[C@@H]([C@@H](CO)O)O)(C(=O)O)O)O InChI=1S/C11H19NO9/c1-4(14)12-7-5(15)2-11(20,10(18)19)21-9(7)8(17)6(16)3-13/h5-9,13,15-17,20H,2-3H2,1H3,(H,12,14)(H,18,19)/t5-,6+,7+,8+,9+,11?/m0/s1 SQVRNKJHWKZAKO-LUWBGTNYSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbohydrates and carbohydrate conjugates (CHEMONTID:0000011) Sugar acids and derivatives (CHEMONTID:0000215) Sugar amino acids and derivatives (CHEMONTID:0001366) +0401_00144 C18H32O16 0.818 C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@@H]2[C@H](O[C@@H]([C@@H]([C@H]2O)O)O[C@@H]3[C@H](OC([C@@H]([C@H]3O)O)O)CO)CO)O)O)O)O InChI=1S/C18H32O16/c19-1-4-7(22)8(23)12(27)17(31-4)34-15-6(3-21)32-18(13(28)10(15)25)33-14-5(2-20)30-16(29)11(26)9(14)24/h4-29H,1-3H2/t4-,5-,6-,7-,8+,9-,10-,11-,12-,13-,14-,15-,16?,17-,18-/m1/s1 FYGDTMLNYKFZSV-DZOUCCHMSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbohydrates and carbohydrate conjugates (CHEMONTID:0000011) Oligosaccharides (CHEMONTID:0000198) NA (NA) +0401_00145 C9H17NO4 0.82 CC(=O)O[C@H](CC(=O)[O-])C[N+](C)(C)C InChI=1S/C9H17NO4/c1-7(11)14-8(5-9(12)13)6-10(2,3)4/h8H,5-6H2,1-4H3/t8-/m1/s1 RDHQFKQIGNGIED-MRVPVSSYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Fatty Acyls (CHEMONTID:0003909) Fatty acid esters (CHEMONTID:0000324) Acyl carnitines (CHEMONTID:0001095) NA (NA) +0401_00146 C6H5NO2 0.822 C1=CN=CC=C1C(=O)O InChI=1S/C6H5NO2/c8-6(9)5-1-3-7-4-2-5/h1-4H,(H,8,9) TWBYWOBDOCUKOW-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Pyridines and derivatives (CHEMONTID:0000089) Pyridinecarboxylic acids and derivatives (CHEMONTID:0001322) Pyridinecarboxylic acids (CHEMONTID:0002414) NA (NA) +0401_00147 C9H15N4O8P 0.822 C1=NC(=C(N1[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)O)O)O)N)C(=O)N InChI=1S/C9H15N4O8P/c10-7-4(8(11)16)12-2-13(7)9-6(15)5(14)3(21-9)1-20-22(17,18)19/h2-3,5-6,9,14-15H,1,10H2,(H2,11,16)(H2,17,18,19)/t3-,5-,6-,9-/m1/s1 NOTGFIUVDGNKRI-UUOKFMHZSA-N Organic compounds (CHEMONTID:0000000) Nucleosides, nucleotides, and analogues (CHEMONTID:0000289) Imidazole ribonucleosides and ribonucleotides (CHEMONTID:0001997) 1-ribosyl-imidazolecarboxamides (CHEMONTID:0001420) NA (NA) NA (NA) +0401_00148 C8H15NO6 0.823 CC(=O)N[C@@H]1[C@H]([C@H]([C@H](O[C@@H]1O)CO)O)O InChI=1S/C8H15NO6/c1-3(11)9-5-7(13)6(12)4(2-10)15-8(5)14/h4-8,10,12-14H,2H2,1H3,(H,9,11)/t4-,5-,6+,7-,8+/m1/s1 OVRNDRQMDRJTHS-CBQIKETKSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbohydrates and carbohydrate conjugates (CHEMONTID:0000011) Aminosaccharides (CHEMONTID:0003305) N-acyl-alpha-hexosamines (CHEMONTID:0002276) +0401_00149 C8H15NO6 0.823 CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](OC1O)CO)O)O InChI=1S/C8H15NO6/c1-3(11)9-5-7(13)6(12)4(2-10)15-8(5)14/h4-8,10,12-14H,2H2,1H3,(H,9,11)/t4-,5-,6-,7-,8?/m1/s1 OVRNDRQMDRJTHS-RTRLPJTCSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbohydrates and carbohydrate conjugates (CHEMONTID:0000011) Aminosaccharides (CHEMONTID:0003305) Amino sugars (CHEMONTID:0001148) +0401_00150 C8H15NO6 0.823 CC(=O)N[C@H]1[C@H]([C@@H]([C@H](OC1O)CO)O)O InChI=1S/C8H15NO6/c1-3(11)9-5-7(13)6(12)4(2-10)15-8(5)14/h4-8,10,12-14H,2H2,1H3,(H,9,11)/t4-,5+,6-,7-,8?/m1/s1 OVRNDRQMDRJTHS-ZTVVOAFPSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbohydrates and carbohydrate conjugates (CHEMONTID:0000011) Aminosaccharides (CHEMONTID:0003305) Amino sugars (CHEMONTID:0001148) +0401_00151 C9H14N3O7P 0.824 C1[C@@H]([C@H](O[C@H]1N2C=CC(=NC2=O)N)COP(=O)(O)O)O InChI=1S/C9H14N3O7P/c10-7-1-2-12(9(14)11-7)8-3-5(13)6(19-8)4-18-20(15,16)17/h1-2,5-6,8,13H,3-4H2,(H2,10,11,14)(H2,15,16,17)/t5-,6+,8+/m0/s1 NCMVOABPESMRCP-SHYZEUOFSA-N Organic compounds (CHEMONTID:0000000) Nucleosides, nucleotides, and analogues (CHEMONTID:0000289) Pyrimidine nucleotides (CHEMONTID:0001509) Pyrimidine deoxyribonucleotides (CHEMONTID:0002148) Pyrimidine deoxyribonucleoside monophosphates (CHEMONTID:0002151) Pyrimidine 2'-deoxyribonucleoside monophosphates (CHEMONTID:0002158) +0401_00152 C5H5N5 0.825 C1=NC2=NC=NC(=C2N1)N InChI=1S/C5H5N5/c6-4-3-5(9-1-7-3)10-2-8-4/h1-2H,(H3,6,7,8,9,10) GFFGJBXGBJISGV-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Imidazopyrimidines (CHEMONTID:0001797) Purines and purine derivatives (CHEMONTID:0000245) 6-aminopurines (CHEMONTID:0002987) NA (NA) +0401_00153 C4H9NO2S 0.825 C(CS)C(C(=O)O)N InChI=1S/C4H9NO2S/c5-3(1-2-8)4(6)7/h3,8H,1-2,5H2,(H,6,7) FFFHZYDWPBMWHY-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0401_00154 C6H10N2O4 0.825 CC(=O)N[C@@H](CC(=O)N)C(=O)O InChI=1S/C6H10N2O4/c1-3(9)8-4(6(11)12)2-5(7)10/h4H,2H2,1H3,(H2,7,10)(H,8,9)(H,11,12)/t4-/m0/s1 HXFOXFJUNFFYMO-BYPYZUCNSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0401_00155 C10H14N2 0.826 CN1CCC[C@H]1C2=CN=CC=C2 InChI=1S/C10H14N2/c1-12-7-3-5-10(12)9-4-2-6-11-8-9/h2,4,6,8,10H,3,5,7H2,1H3/t10-/m0/s1 SNICXCGAKADSCV-JTQLQIEISA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Pyridines and derivatives (CHEMONTID:0000089) Pyrrolidinylpyridines (CHEMONTID:0001975) NA (NA) NA (NA) +0401_00156 C11H15N2O8P 0.828 C1=CC(=C[N+](=C1)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)[O-])O)O)C(=O)N InChI=1S/C11H15N2O8P/c12-10(16)6-2-1-3-13(4-6)11-9(15)8(14)7(21-11)5-20-22(17,18)19/h1-4,7-9,11,14-15H,5H2,(H3-,12,16,17,18,19)/t7-,8-,9-,11-/m1/s1 DAYLJWODMCOQEW-TURQNECASA-N Organic compounds (CHEMONTID:0000000) Nucleosides, nucleotides, and analogues (CHEMONTID:0000289) Pyridine nucleotides (CHEMONTID:0001297) Nicotinamide nucleotides (CHEMONTID:0001268) NA (NA) NA (NA) +0401_00157 C5H7N3O 0.829 CC1=C(NC(=O)N=C1)N InChI=1S/C5H7N3O/c1-3-2-7-5(9)8-4(3)6/h2H,1H3,(H3,6,7,8,9) LRSASMSXMSNRBT-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Diazines (CHEMONTID:0001346) Pyrimidines and pyrimidine derivatives (CHEMONTID:0000075) Hydroxypyrimidines (CHEMONTID:0004161) NA (NA) +0401_00158 C9H12N3O7P 0.829 C1=CN(C(=O)N=C1N)C2[C@H]3[C@@H]([C@H](O2)CO)OP(=O)(O3)O InChI=1S/C9H12N3O7P/c10-5-1-2-12(9(14)11-5)8-7-6(4(3-13)17-8)18-20(15,16)19-7/h1-2,4,6-8,13H,3H2,(H,15,16)(H2,10,11,14)/t4-,6-,7-,8?/m1/s1 NMPZCCZXCOMSDQ-ZRTZXPPTSA-N Organic compounds (CHEMONTID:0000000) Nucleosides, nucleotides, and analogues (CHEMONTID:0000289) Pyrimidine nucleotides (CHEMONTID:0001509) Cyclic pyrimidine nucleotides (CHEMONTID:0001492) 2',3'-cyclic pyrimidine nucleotides (CHEMONTID:0001495) NA (NA) +0401_00159 C6H7N5 0.829 CN1C=NC(=N)C2=C1N=CN2 InChI=1S/C6H7N5/c1-11-3-10-5(7)4-6(11)9-2-8-4/h2-3,7H,1H3,(H,8,9) ZPBYVFQJHWLTFB-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Imidazopyrimidines (CHEMONTID:0001797) Purines and purine derivatives (CHEMONTID:0000245) NA (NA) NA (NA) +0401_00160 C9H13N3O5 0.83 C1=CN(C(=O)N=C1N)[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)O InChI=1S/C9H13N3O5/c10-5-1-2-12(9(16)11-5)8-7(15)6(14)4(3-13)17-8/h1-2,4,6-8,13-15H,3H2,(H2,10,11,16)/t4-,6-,7-,8-/m1/s1 UHDGCWIWMRVCDJ-XVFCMESISA-N Organic compounds (CHEMONTID:0000000) Nucleosides, nucleotides, and analogues (CHEMONTID:0000289) Pyrimidine nucleosides (CHEMONTID:0000480) NA (NA) NA (NA) NA (NA) +0401_00161 C4H10N3O5P 0.83 CN(CC(=O)O)C(=NP(=O)(O)O)N InChI=1S/C4H10N3O5P/c1-7(2-3(8)9)4(5)6-13(10,11)12/h2H2,1H3,(H,8,9)(H4,5,6,10,11,12) DRBBFCLWYRJSJZ-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0401_00162 C7H16NO2 0.83 CC(=O)OCC[N+](C)(C)C InChI=1S/C7H16NO2/c1-7(9)10-6-5-8(2,3)4/h5-6H2,1-4H3/q+1 OIPILFWXSMYKGL-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic nitrogen compounds (CHEMONTID:0004707) Organonitrogen compounds (CHEMONTID:0000278) Quaternary ammonium salts (CHEMONTID:0000503) Cholines (CHEMONTID:0001012) Acyl cholines (CHEMONTID:0000386) +0401_00163 C8H16N2O3 0.831 CC(=O)NC(CCCCN)C(=O)O InChI=1S/C8H16N2O3/c1-6(11)10-7(8(12)13)4-2-3-5-9/h7H,2-5,9H2,1H3,(H,10,11)(H,12,13) VEYYWZRYIYDQJM-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0401_00164 C4H7NOS 0.831 C1CSC(=O)[C@H]1N InChI=1S/C4H7NOS/c5-3-1-2-7-4(3)6/h3H,1-2,5H2/t3-/m0/s1 KIWQWJKWBHZMDT-VKHMYHEASA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0401_00165 C5H11N3O2 0.832 C(CC(=O)O)CN=C(N)N InChI=1S/C5H11N3O2/c6-5(7)8-3-1-2-4(9)10/h1-3H2,(H,9,10)(H4,6,7,8) TUHVEAJXIMEOSA-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Gamma amino acids and derivatives (CHEMONTID:0001880) +0401_00166 C9H14N3O8P 0.833 C1=CN(C(=O)N=C1N)[C@H]2[C@@H]([C@@H]([C@H](O2)CO)OP(=O)(O)O)O InChI=1S/C9H14N3O8P/c10-5-1-2-12(9(15)11-5)8-6(14)7(4(3-13)19-8)20-21(16,17)18/h1-2,4,6-8,13-14H,3H2,(H2,10,11,15)(H2,16,17,18)/t4-,6-,7-,8-/m1/s1 UOOOPKANIPLQPU-XVFCMESISA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbohydrates and carbohydrate conjugates (CHEMONTID:0000011) Monosaccharides (CHEMONTID:0001540) Pentoses (CHEMONTID:0001497) +0401_00167 C5H9NO4S 0.834 C([C@@H](C(=O)O)N)SCC(=O)O InChI=1S/C5H9NO4S/c6-3(5(9)10)1-11-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/t3-/m0/s1 GBFLZEXEOZUWRN-VKHMYHEASA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0401_00168 C9H13N3O4 0.836 C1[C@@H]([C@H](O[C@H]1N2C=CC(=NC2=O)N)CO)O InChI=1S/C9H13N3O4/c10-7-1-2-12(9(15)11-7)8-3-5(14)6(4-13)16-8/h1-2,5-6,8,13-14H,3-4H2,(H2,10,11,15)/t5-,6+,8+/m0/s1 CKTSBUTUHBMZGZ-SHYZEUOFSA-N Organic compounds (CHEMONTID:0000000) Nucleosides, nucleotides, and analogues (CHEMONTID:0000289) Pyrimidine nucleosides (CHEMONTID:0000480) Pyrimidine 2'-deoxyribonucleosides (CHEMONTID:0002180) NA (NA) NA (NA) +0401_00169 C8H9NO3 0.837 CC1=NC=C(C(=C1O)C=O)CO InChI=1S/C8H9NO3/c1-5-8(12)7(4-11)6(3-10)2-9-5/h2,4,10,12H,3H2,1H3 RADKZDMFGJYCBB-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Pyridines and derivatives (CHEMONTID:0000089) Pyridine carboxaldehydes (CHEMONTID:0002212) Pyridoxals and derivatives (CHEMONTID:0000028) NA (NA) +0401_00170 C9H13NO3 0.839 COC1=C(C=CC(=C1)C(CN)O)O InChI=1S/C9H13NO3/c1-13-9-4-6(8(12)5-10)2-3-7(9)11/h2-4,8,11-12H,5,10H2,1H3 YNYAYWLBAHXHLL-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Phenols (CHEMONTID:0000134) Methoxyphenols (CHEMONTID:0000190) NA (NA) NA (NA) +0401_00171 C9H13NO3 0.839 CNC[C@@H](C1=CC(=C(C=C1)O)O)O InChI=1S/C9H13NO3/c1-10-5-9(13)6-2-3-7(11)8(12)4-6/h2-4,9-13H,5H2,1H3/t9-/m0/s1 UCTWMZQNUQWSLP-VIFPVBQESA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Phenols (CHEMONTID:0000134) Benzenediols (CHEMONTID:0001286) Catechols (CHEMONTID:0000135) NA (NA) +0401_00172 C7H12O6 0.84 C1[C@H](C([C@@H](CC1(C(=O)O)O)O)O)O InChI=1S/C7H12O6/c8-3-1-7(13,6(11)12)2-4(9)5(3)10/h3-5,8-10,13H,1-2H2,(H,11,12)/t3-,4-,5?,7?/m1/s1 AAWZDTNXLSGCEK-LNVDRNJUSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Alcohols and polyols (CHEMONTID:0000129) Cyclic alcohols and derivatives (CHEMONTID:0001292) Cyclitols and derivatives (CHEMONTID:0002509) +0401_00173 C5H6N2O4 0.84 C1[C@H](NC(=O)NC1=O)C(=O)O InChI=1S/C5H6N2O4/c8-3-1-2(4(9)10)6-5(11)7-3/h2H,1H2,(H,9,10)(H2,6,7,8,11)/t2-/m0/s1 UFIVEPVSAGBUSI-REOHCLBHSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0401_00174 C6H14N2O 0.843 CC(=O)NCCCCN InChI=1S/C6H14N2O/c1-6(9)8-5-3-2-4-7/h2-5,7H2,1H3,(H,8,9) KLZGKIDSEJWEDW-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboximidic acids and derivatives (CHEMONTID:0002285) Carboximidic acids (CHEMONTID:0002484) NA (NA) NA (NA) +0401_00175 C3H5NO3 0.845 C(C(=O)O)NC=O InChI=1S/C3H5NO3/c5-2-4-1-3(6)7/h2H,1H2,(H,4,5)(H,6,7) UGJBHEZMOKVTIM-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0401_00176 C6H11NO2 0.849 C1CCN[C@@H](C1)C(=O)O InChI=1S/C6H11NO2/c8-6(9)5-3-1-2-4-7-5/h5,7H,1-4H2,(H,8,9)/t5-/m0/s1 HXEACLLIILLPRG-YFKPBYRVSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0401_00177 C5H11NO2 0.854 C(CCN)CC(=O)O InChI=1S/C5H11NO2/c6-4-2-1-3-5(7)8/h1-4,6H2,(H,7,8) JJMDCOVWQOJGCB-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Delta amino acids and derivatives (CHEMONTID:0001879) +0401_00178 C6H6N2O2 0.856 C1=C(NC=N1)/C=C/C(=O)O InChI=1S/C6H6N2O2/c9-6(10)2-1-5-3-7-4-8-5/h1-4H,(H,7,8)(H,9,10)/b2-1+ LOIYMIARKYCTBW-OWOJBTEDSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Azoles (CHEMONTID:0000436) Imidazoles (CHEMONTID:0000078) Substituted imidazoles (CHEMONTID:0002310) Imidazolyl carboxylic acids and derivatives (CHEMONTID:0001227) +0401_00179 C8H11NO2 0.857 C1=CC(=CC=C1[C@H](CN)O)O InChI=1S/C8H11NO2/c9-5-8(11)6-1-3-7(10)4-2-6/h1-4,8,10-11H,5,9H2/t8-/m0/s1 QHGUCRYDKWKLMG-QMMMGPOBSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Phenols (CHEMONTID:0000134) 1-hydroxy-2-unsubstituted benzenoids (CHEMONTID:0004646) NA (NA) NA (NA) +0401_00180 C5H4N2O4 0.995 C1=C(NC(=O)NC1=O)C(=O)O InChI=1S/C5H4N2O4/c8-3-1-2(4(9)10)6-5(11)7-3/h1H,(H,9,10)(H2,6,7,8,11) PXQPEWDEAKTCGB-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Diazines (CHEMONTID:0001346) Pyrimidines and pyrimidine derivatives (CHEMONTID:0000075) Pyrimidinecarboxylic acids and derivatives (CHEMONTID:0001319) Pyrimidinecarboxylic acids (CHEMONTID:0002415) +0401_00181 C7H7NO3 1.088 C1=CC(=C(C=C1N)C(=O)O)O InChI=1S/C7H7NO3/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3,9H,8H2,(H,10,11) KBOPZPXVLCULAV-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Benzoic acids and derivatives (CHEMONTID:0000176) Aminobenzoic acids and derivatives (CHEMONTID:0000281) Aminobenzoic acids (CHEMONTID:0002948) +0401_00182 C9H13NO2 1.091 CNCC(C1=CC=C(C=C1)O)O InChI=1S/C9H13NO2/c1-10-6-9(12)7-2-4-8(11)5-3-7/h2-5,9-12H,6H2,1H3 YRCWQPVGYLYSOX-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Phenols (CHEMONTID:0000134) 1-hydroxy-2-unsubstituted benzenoids (CHEMONTID:0004646) NA (NA) NA (NA) +0401_00183 C4H7NO3 1.1 CC(=O)NCC(=O)O InChI=1S/C4H7NO3/c1-3(6)5-2-4(7)8/h2H2,1H3,(H,5,6)(H,7,8) OKJIRPAQVSHGFK-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0401_00184 C6H6O4S 1.114 C1=CC(=CC=C1O)S(=O)(=O)O InChI=1S/C6H6O4S/c7-5-1-3-6(4-2-5)11(8,9)10/h1-4,7H,(H,8,9,10) FEPBITJSIHRMRT-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Benzenesulfonic acids and derivatives (CHEMONTID:0000032) NA (NA) NA (NA) +0401_00185 C4H4N2O2 1.115 C1=CNC(=O)NC1=O InChI=1S/C4H4N2O2/c7-3-1-2-5-4(8)6-3/h1-2H,(H2,5,6,7,8) ISAKRJDGNUQOIC-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Diazines (CHEMONTID:0001346) Pyrimidines and pyrimidine derivatives (CHEMONTID:0000075) Pyrimidones (CHEMONTID:0000291) NA (NA) +0401_00186 C4H6N2O2 1.115 C1CNC(=O)NC1=O InChI=1S/C4H6N2O2/c7-3-1-2-5-4(8)6-3/h1-2H2,(H2,5,6,7,8) OIVLITBTBDPEFK-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Diazines (CHEMONTID:0001346) Pyrimidines and pyrimidine derivatives (CHEMONTID:0000075) Pyrimidones (CHEMONTID:0000291) NA (NA) +0401_00187 C16H25N5O16P2 1.121 C1=NC2=C(N1C3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)OC4C(C(C(C(O4)CO)O)O)O)O)O)N=C(NC2=O)N InChI=1S/C16H25N5O16P2/c17-16-19-12-6(13(28)20-16)18-3-21(12)14-10(26)8(24)5(34-14)2-33-38(29,30)37-39(31,32)36-15-11(27)9(25)7(23)4(1-22)35-15/h3-5,7-11,14-15,22-27H,1-2H2,(H,29,30)(H,31,32)(H3,17,19,20,28)/t4?,5-,7?,8-,9?,10-,11?,14?,15?/m1/s1 MVMSCBBUIHUTGJ-YZUZGJIFSA-N Organic compounds (CHEMONTID:0000000) Nucleosides, nucleotides, and analogues (CHEMONTID:0000289) Purine nucleotides (CHEMONTID:0001506) Purine nucleotide sugars (CHEMONTID:0001293) NA (NA) NA (NA) +0401_00188 C6H5NO2 1.13 C1=CC(=CN=C1)C(=O)O InChI=1S/C6H5NO2/c8-6(9)5-2-1-3-7-4-5/h1-4H,(H,8,9) PVNIIMVLHYAWGP-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Pyridines and derivatives (CHEMONTID:0000089) Pyridinecarboxylic acids and derivatives (CHEMONTID:0001322) Pyridinecarboxylic acids (CHEMONTID:0002414) NA (NA) +0401_00189 C6H5NO2 1.13 C1=CC=NC(=C1)C(=O)O InChI=1S/C6H5NO2/c8-6(9)5-3-1-2-4-7-5/h1-4H,(H,8,9) SIOXPEMLGUPBBT-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Pyridines and derivatives (CHEMONTID:0000089) Pyridinecarboxylic acids and derivatives (CHEMONTID:0001322) Pyridinecarboxylic acids (CHEMONTID:0002414) NA (NA) +0401_00190 C5H11NO2S 1.131888889 [2H]C([2H])([2H])SCC[C@@H](C(=O)O)N InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1/i1D3 FFEARJCKVFRZRR-OSIBIXDNSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0401_00191 C7H7NO3 1.139 C1=CC(=C(C=C1C(=O)O)N)O InChI=1S/C7H7NO3/c8-5-3-4(7(10)11)1-2-6(5)9/h1-3,9H,8H2,(H,10,11) MRBKRZAPGUCWOS-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Benzoic acids and derivatives (CHEMONTID:0000176) Hydroxybenzoic acid derivatives (CHEMONTID:0001248) NA (NA) +0401_00192 C5H11NO2S 1.157 CSCC[C@@H](C(=O)O)N InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 FFEARJCKVFRZRR-BYPYZUCNSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0401_00193 C6H9NO5 1.165 CC(=O)N[C@@H](CC(=O)O)C(=O)O InChI=1S/C6H9NO5/c1-3(8)7-4(6(11)12)2-5(9)10/h4H,2H2,1H3,(H,7,8)(H,9,10)(H,11,12)/t4-/m0/s1 OTCCIMWXFLJLIA-BYPYZUCNSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0401_00194 C10H13N4O8P 1.202 C1=NC2=C(C(=O)N1)N=CN2[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O InChI=1S/C10H13N4O8P/c15-6-4(1-21-23(18,19)20)22-10(7(6)16)14-3-13-5-8(14)11-2-12-9(5)17/h2-4,6-7,10,15-16H,1H2,(H,11,12,17)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1 GRSZFWQUAKGDAV-KQYNXXCUSA-N Organic compounds (CHEMONTID:0000000) Nucleosides, nucleotides, and analogues (CHEMONTID:0000289) Purine nucleotides (CHEMONTID:0001506) Purine ribonucleotides (CHEMONTID:0001544) Purine ribonucleoside monophosphates (CHEMONTID:0001617) NA (NA) +0401_00195 C6H6N2O 1.206 C1=CC(=CN=C1)C(=O)N InChI=1S/C6H6N2O/c7-6(9)5-2-1-3-8-4-5/h1-4H,(H2,7,9) DFPAKSUCGFBDDF-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Pyridines and derivatives (CHEMONTID:0000089) Pyridinecarboxylic acids and derivatives (CHEMONTID:0001322) Pyridinecarboxamides (CHEMONTID:0001326) Nicotinamides (CHEMONTID:0002253) +0401_00196 C9H11NO4 1.207 C1=CC(=C(C=C1C[C@@H](C(=O)O)N)O)O InChI=1S/C9H11NO4/c10-6(9(13)14)3-5-1-2-7(11)8(12)4-5/h1-2,4,6,11-12H,3,10H2,(H,13,14)/t6-/m0/s1 WTDRDQBEARUVNC-LURJTMIESA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0401_00197 C5H8O5 1.209 C(C(CC(=O)O)O)C(=O)O InChI=1S/C5H8O5/c6-3(1-4(7)8)2-5(9)10/h3,6H,1-2H2,(H,7,8)(H,9,10) ZQHYXNSQOIDNTL-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Hydroxy acids and derivatives (CHEMONTID:0000472) Beta hydroxy acids and derivatives (CHEMONTID:0001713) NA (NA) NA (NA) +0401_00198 C7H7NO3 1.211 C1=C(C=C(C=C1N)O)C(=O)O InChI=1S/C7H7NO3/c8-5-1-4(7(10)11)2-6(9)3-5/h1-3,9H,8H2,(H,10,11) QPEJHSFTZVMSJH-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Benzoic acids and derivatives (CHEMONTID:0000176) Hydroxybenzoic acid derivatives (CHEMONTID:0001248) NA (NA) +0401_00199 C6H7NO 1.222 C1=CC=C(C(=C1)N)O InChI=1S/C6H7NO/c7-5-3-1-2-4-6(5)8/h1-4,8H,7H2 CDAWCLOXVUBKRW-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Aniline and substituted anilines (CHEMONTID:0000284) NA (NA) NA (NA) +0401_00200 C4H6O4 1.24 C(CC(=O)O)C(=O)O InChI=1S/C4H6O4/c5-3(6)1-2-4(7)8/h1-2H2,(H,5,6)(H,7,8) KDYFGRWQOYBRFD-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Dicarboxylic acids and derivatives (CHEMONTID:0000346) NA (NA) NA (NA) +0401_00201 C8H13NO6 1.245 C(COC(=O)CCC(=O)O)[C@@H](C(=O)O)N InChI=1S/C8H13NO6/c9-5(8(13)14)3-4-15-7(12)2-1-6(10)11/h5H,1-4,9H2,(H,10,11)(H,13,14)/t5-/m0/s1 GNISQJGXJIDKDJ-YFKPBYRVSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0401_00202 C5H4N4O 1.265 C1=NC2=C(N1)C(=O)NC=N2 InChI=1S/C5H4N4O/c10-5-3-4(7-1-6-3)8-2-9-5/h1-2H,(H2,6,7,8,9,10) FDGQSTZJBFJUBT-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Imidazopyrimidines (CHEMONTID:0001797) Purines and purine derivatives (CHEMONTID:0000245) Purinones (CHEMONTID:0000597) Hypoxanthines (CHEMONTID:0000246) +0401_00203 C9H13N2O8P 1.27 C1[C@@H]([C@H](O[C@H]1N2C=CC(=O)NC2=O)COP(=O)(O)O)O InChI=1S/C9H13N2O8P/c12-5-3-8(11-2-1-7(13)10-9(11)14)19-6(5)4-18-20(15,16)17/h1-2,5-6,8,12H,3-4H2,(H,10,13,14)(H2,15,16,17)/t5-,6+,8+/m0/s1 JSRLJPSBLDHEIO-SHYZEUOFSA-N Organic compounds (CHEMONTID:0000000) Nucleosides, nucleotides, and analogues (CHEMONTID:0000289) Pyrimidine nucleotides (CHEMONTID:0001509) Pyrimidine deoxyribonucleotides (CHEMONTID:0002148) Pyrimidine deoxyribonucleoside monophosphates (CHEMONTID:0002151) Pyrimidine 2'-deoxyribonucleoside monophosphates (CHEMONTID:0002158) +0401_00204 C7H5NO4 1.313 C1=CC(=C(N=C1)C(=O)O)C(=O)O InChI=1S/C7H5NO4/c9-6(10)4-2-1-3-8-5(4)7(11)12/h1-3H,(H,9,10)(H,11,12) GJAWHXHKYYXBSV-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Pyridines and derivatives (CHEMONTID:0000089) Pyridinecarboxylic acids and derivatives (CHEMONTID:0001322) Pyridinecarboxylic acids (CHEMONTID:0002414) NA (NA) +0401_00205 C6H8O7 1.32 C(C(=O)O)C(CC(=O)O)(C(=O)O)O InChI=1S/C6H8O7/c7-3(8)1-6(13,5(11)12)2-4(9)10/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12) KRKNYBCHXYNGOX-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Tricarboxylic acids and derivatives (CHEMONTID:0001986) NA (NA) NA (NA) +0401_00206 C10H13N4O9P 1.353 C1=NC2=C(N1[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O)NC(=O)NC2=O InChI=1S/C10H13N4O9P/c15-5-3(1-22-24(19,20)21)23-9(6(5)16)14-2-11-4-7(14)12-10(18)13-8(4)17/h2-3,5-6,9,15-16H,1H2,(H2,19,20,21)(H2,12,13,17,18)/t3-,5-,6-,9-/m1/s1 DCTLYFZHFGENCW-UUOKFMHZSA-N Organic compounds (CHEMONTID:0000000) Nucleosides, nucleotides, and analogues (CHEMONTID:0000289) Purine nucleotides (CHEMONTID:0001506) Purine ribonucleotides (CHEMONTID:0001544) Purine ribonucleoside monophosphates (CHEMONTID:0001617) NA (NA) +0401_00207 C8H11NO3 1.387 CC1=NC=C(C(=C1O)CO)CO InChI=1S/C8H11NO3/c1-5-8(12)7(4-11)6(3-10)2-9-5/h2,10-12H,3-4H2,1H3 LXNHXLLTXMVWPM-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Pyridines and derivatives (CHEMONTID:0000089) Pyridoxines (CHEMONTID:0001948) NA (NA) NA (NA) +0401_00208 C5H4N2O4 1.399 C1=C(C(=O)NC(=O)N1)C(=O)O InChI=1S/C5H4N2O4/c8-3-2(4(9)10)1-6-5(11)7-3/h1H,(H,9,10)(H2,6,7,8,11) ZXYAAVBXHKCJJB-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Diazines (CHEMONTID:0001346) Pyrimidines and pyrimidine derivatives (CHEMONTID:0000075) Pyrimidinecarboxylic acids and derivatives (CHEMONTID:0001319) Pyrimidinecarboxylic acids (CHEMONTID:0002415) +0401_00209 C7H7NO3 1.399 C1=CC(=C(C(=C1)N)O)C(=O)O InChI=1S/C7H7NO3/c8-5-3-1-2-4(6(5)9)7(10)11/h1-3,9H,8H2,(H,10,11) IQGMRVWUTCYCST-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Benzoic acids and derivatives (CHEMONTID:0000176) Hydroxybenzoic acid derivatives (CHEMONTID:0001248) Salicylic acid and derivatives (CHEMONTID:0000487) +0401_00210 C11H19NO8 1.418 C[C@H](C(=O)O)O[C@H]1[C@@H]([C@H](OC([C@@H]1NC(=O)C)O)CO)O InChI=1S/C11H19NO8/c1-4(10(16)17)19-9-7(12-5(2)14)11(18)20-6(3-13)8(9)15/h4,6-9,11,13,15,18H,3H2,1-2H3,(H,12,14)(H,16,17)/t4-,6-,7-,8-,9-,11?/m1/s1 MNLRQHMNZILYPY-MKFCKLDKSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbohydrates and carbohydrate conjugates (CHEMONTID:0000011) Aminosaccharides (CHEMONTID:0003305) Amino sugars (CHEMONTID:0001148) +0401_00211 C10H14N5O6P 1.42 C1[C@@H]([C@H](O[C@H]1N2C=NC3=C(N=CN=C32)N)COP(=O)(O)O)O InChI=1S/C10H14N5O6P/c11-9-8-10(13-3-12-9)15(4-14-8)7-1-5(16)6(21-7)2-20-22(17,18)19/h3-7,16H,1-2H2,(H2,11,12,13)(H2,17,18,19)/t5-,6+,7+/m0/s1 KHWCHTKSEGGWEX-RRKCRQDMSA-N Organic compounds (CHEMONTID:0000000) Nucleosides, nucleotides, and analogues (CHEMONTID:0000289) Purine nucleotides (CHEMONTID:0001506) Purine deoxyribonucleotides (CHEMONTID:0002134) Purine deoxyribonucleoside monophosphates (CHEMONTID:0002135) Purine 2'-deoxyribonucleoside monophosphates (CHEMONTID:0002141) +0401_00212 C5H7NO3 1.422 C1CC(=O)NC1C(=O)O InChI=1S/C5H7NO3/c7-4-2-1-3(6-4)5(8)9/h3H,1-2H2,(H,6,7)(H,8,9) ODHCTXKNWHHXJC-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0401_00213 C5H7NO3 1.422 C1CC(=O)N[C@@H]1C(=O)O InChI=1S/C5H7NO3/c7-4-2-1-3(6-4)5(8)9/h3H,1-2H2,(H,6,7)(H,8,9)/t3-/m0/s1 ODHCTXKNWHHXJC-VKHMYHEASA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0401_00214 C5H7NO3 1.422 C1CC(=O)N[C@H]1C(=O)O InChI=1S/C5H7NO3/c7-4-2-1-3(6-4)5(8)9/h3H,1-2H2,(H,6,7)(H,8,9)/t3-/m1/s1 ODHCTXKNWHHXJC-GSVOUGTGSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0401_00215 C4H4O4 1.429 C(=C/C(=O)O)\C(=O)O InChI=1S/C4H4O4/c5-3(6)1-2-4(7)8/h1-2H,(H,5,6)(H,7,8)/b2-1+ VZCYOOQTPOCHFL-OWOJBTEDSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Dicarboxylic acids and derivatives (CHEMONTID:0000346) NA (NA) NA (NA) +0401_00216 C10H12N2O4 1.432 C1=CC(=C(C(=C1)O)N)C(=O)CC(C(=O)O)N InChI=1S/C10H12N2O4/c11-6(10(15)16)4-8(14)5-2-1-3-7(13)9(5)12/h1-3,6,13H,4,11-12H2,(H,15,16) VCKPUUFAIGNJHC-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbonyl compounds (CHEMONTID:0001831) Ketones (CHEMONTID:0000118) Aryl ketones (CHEMONTID:0003670) +0401_00217 C9H14N4O5 1.438 C1=NC(=C(N1[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)O)N)C(=O)N InChI=1S/C9H14N4O5/c10-7-4(8(11)17)12-2-13(7)9-6(16)5(15)3(1-14)18-9/h2-3,5-6,9,14-16H,1,10H2,(H2,11,17)/t3-,5-,6-,9-/m1/s1 RTRQQBHATOEIAF-UUOKFMHZSA-N Organic compounds (CHEMONTID:0000000) Nucleosides, 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InChI=1S/C14H20N6O5S/c15-6(14(23)24)1-2-26-3-7-9(21)10(22)13(25-7)20-5-19-8-11(16)17-4-18-12(8)20/h4-7,9-10,13,21-22H,1-3,15H2,(H,23,24)(H2,16,17,18)/t6-,7+,9+,10+,13+/m0/s1 ZJUKTBDSGOFHSH-WFMPWKQPSA-N Organic compounds (CHEMONTID:0000000) Nucleosides, nucleotides, and analogues (CHEMONTID:0000289) 5'-deoxyribonucleosides (CHEMONTID:0004502) 5'-deoxy-5'-thionucleosides (CHEMONTID:0004503) NA (NA) NA (NA) +0401_00228 C5H9NO3 1.534 CCC(=O)NCC(=O)O InChI=1S/C5H9NO3/c1-2-4(7)6-3-5(8)9/h2-3H2,1H3,(H,6,7)(H,8,9) WOMAZEJKVZLLFE-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0401_00229 C16H22N6O4 1.55 C1C[C@H](N(C1)C(=O)[C@H](CC2=CN=CN2)NC(=O)[C@@H]3CCC(=O)N3)C(=O)N InChI=1S/C16H22N6O4/c17-14(24)12-2-1-5-22(12)16(26)11(6-9-7-18-8-19-9)21-15(25)10-3-4-13(23)20-10/h7-8,10-12H,1-6H2,(H2,17,24)(H,18,19)(H,20,23)(H,21,25)/t10-,11-,12-/m0/s1 XNSAINXGIQZQOO-SRVKXCTJSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Peptides (CHEMONTID:0000348) Oligopeptides (CHEMONTID:0004831) +0401_00230 C8H8N2O3 1.556 C1=CC(=CN=C1)C(=O)NCC(=O)O InChI=1S/C8H8N2O3/c11-7(12)5-10-8(13)6-2-1-3-9-4-6/h1-4H,5H2,(H,10,13)(H,11,12) ZBSGKPYXQINNGF-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0401_00231 C6H5N5O 1.563 C1=CN=C2C(=N1)C(=O)NC(=N2)N InChI=1S/C6H5N5O/c7-6-10-4-3(5(12)11-6)8-1-2-9-4/h1-2H,(H3,7,9,10,11,12) HNXQXTQTPAJEJL-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Pteridines and derivatives (CHEMONTID:0000109) Pterins and derivatives (CHEMONTID:0000110) NA (NA) NA (NA) +0401_00232 C10H15NO 1.577 CN(C)CCC1=CC=C(C=C1)O InChI=1S/C10H15NO/c1-11(2)8-7-9-3-5-10(12)6-4-9/h3-6,12H,7-8H2,1-2H3 KUBCEEMXQZUPDQ-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Phenethylamines (CHEMONTID:0000186) NA (NA) NA (NA) +0401_00233 C10H19NO4 1.587 CCC(=O)OC(CC(=O)[O-])C[N+](C)(C)C InChI=1S/C10H19NO4/c1-5-10(14)15-8(6-9(12)13)7-11(2,3)4/h8H,5-7H2,1-4H3 UFAHZIUFPNSHSL-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Fatty Acyls (CHEMONTID:0003909) Fatty acid esters (CHEMONTID:0000324) Acyl carnitines (CHEMONTID:0001095) NA (NA) +0401_00234 C6H13NO2 1.594 CC[C@H](C)[C@@H](C(=O)O)N InChI=1S/C6H13NO2/c1-3-4(2)5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t4-,5-/m0/s1 AGPKZVBTJJNPAG-WHFBIAKZSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0401_00235 C6H13NO2 1.594 CC[C@@H](C)[C@@H](C(=O)O)N InChI=1S/C6H13NO2/c1-3-4(2)5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t4-,5+/m1/s1 AGPKZVBTJJNPAG-UHNVWZDZSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0401_00236 C9H13NO 1.597 CNCCC1=CC=C(C=C1)O InChI=1S/C9H13NO/c1-10-7-6-8-2-4-9(11)5-3-8/h2-5,10-11H,6-7H2,1H3 AXVZFRBSCNEKPQ-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Phenethylamines (CHEMONTID:0000186) NA (NA) NA (NA) +0401_00237 C10H15N2O8P 1.615 CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)COP(=O)(O)O)O InChI=1S/C10H15N2O8P/c1-5-3-12(10(15)11-9(5)14)8-2-6(13)7(20-8)4-19-21(16,17)18/h3,6-8,13H,2,4H2,1H3,(H,11,14,15)(H2,16,17,18)/t6-,7+,8+/m0/s1 GYOZYWVXFNDGLU-XLPZGREQSA-N Organic compounds (CHEMONTID:0000000) Nucleosides, nucleotides, and analogues (CHEMONTID:0000289) Pyrimidine nucleotides (CHEMONTID:0001509) Pyrimidine deoxyribonucleotides (CHEMONTID:0002148) Pyrimidine deoxyribonucleoside monophosphates (CHEMONTID:0002151) Pyrimidine 2'-deoxyribonucleoside monophosphates (CHEMONTID:0002158) +0401_00238 C5H9NO3 1.616 C[C@@H](C(=O)O)NC(=O)C InChI=1S/C5H9NO3/c1-3(5(8)9)6-4(2)7/h3H,1-2H3,(H,6,7)(H,8,9)/t3-/m0/s1 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Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Benzenesulfonic acids and derivatives (CHEMONTID:0000032) NA (NA) NA (NA) +0401_00244 C10H15N5O3 1.634 C1=NC2=C(N1CCC(CO)CO)N=C(NC2=O)N InChI=1S/C10H15N5O3/c11-10-13-8-7(9(18)14-10)12-5-15(8)2-1-6(3-16)4-17/h5-6,16-17H,1-4H2,(H3,11,13,14,18) JNTOCHDNEULJHD-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Imidazopyrimidines (CHEMONTID:0001797) Purines and purine derivatives (CHEMONTID:0000245) Purinones (CHEMONTID:0000597) Hypoxanthines (CHEMONTID:0000246) +0401_00245 C6H13NO2 1.634666667 [2H]C([2H])([2H])C(C)C[C@@H](C(=O)O)N InChI=1S/C6H13NO2/c1-4(2)3-5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t5-/m0/s1/i1D3/t4?,5- ROHFNLRQFUQHCH-LONBSJBQSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues 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InChI=1S/C13H21N3O/c1-3-16(4-2)10-9-15-13(17)11-5-7-12(14)8-6-11/h5-8H,3-4,9-10,14H2,1-2H3,(H,15,17) REQCZEXYDRLIBE-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Benzoic acids and derivatives (CHEMONTID:0000176) Aminobenzoic acids and derivatives (CHEMONTID:0000281) Aminobenzamides (CHEMONTID:0001917) +0401_00280 C6H6N4O2 1.821 CN1C2=C(C(=O)NC1=O)NC=N2 InChI=1S/C6H6N4O2/c1-10-4-3(7-2-8-4)5(11)9-6(10)12/h2H,1H3,(H,7,8)(H,9,11,12) GMSNIKWWOQHZGF-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Imidazopyrimidines (CHEMONTID:0001797) Purines and purine derivatives (CHEMONTID:0000245) Xanthines (CHEMONTID:0000247) NA (NA) +0401_00281 C15H23N3O4S 1.999 CCN1CCCC1CNC(=O)C2=C(C=CC(=C2)S(=O)(=O)N)OC InChI=1S/C15H23N3O4S/c1-3-18-8-4-5-11(18)10-17-15(19)13-9-12(23(16,20)21)6-7-14(13)22-2/h6-7,9,11H,3-5,8,10H2,1-2H3,(H,17,19)(H2,16,20,21) BGRJTUBHPOOWDU-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Benzenesulfonamides (CHEMONTID:0000031) NA (NA) NA (NA) +0401_00282 C4H5NO4S 2 CC1=CC(=O)NS(=O)(=O)O1 InChI=1S/C4H5NO4S/c1-3-2-4(6)5-10(7,8)9-3/h2H,1H3,(H,5,6) YGCFIWIQZPHFLU-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Organic sulfuric acids and derivatives (CHEMONTID:0000403) NA (NA) NA (NA) NA (NA) +0401_00283 C10H13N5O3 2.034 C[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)O InChI=1S/C10H13N5O3/c1-4-6(16)7(17)10(18-4)15-3-14-5-8(11)12-2-13-9(5)15/h2-4,6-7,10,16-17H,1H3,(H2,11,12,13)/t4-,6-,7-,10-/m1/s1 XGYIMTFOTBMPFP-KQYNXXCUSA-N Organic compounds (CHEMONTID:0000000) Nucleosides, nucleotides, and analogues (CHEMONTID:0000289) 5'-deoxyribonucleosides (CHEMONTID:0004502) NA (NA) NA (NA) NA (NA) +0401_00284 C10H12N2O3 2.043 C1=CC=C(C(=C1)C(=O)CC(C(=O)O)N)N InChI=1S/C10H12N2O3/c11-7-4-2-1-3-6(7)9(13)5-8(12)10(14)15/h1-4,8H,5,11-12H2,(H,14,15) YGPSJZOEDVAXAB-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbonyl compounds (CHEMONTID:0001831) Ketones (CHEMONTID:0000118) Aryl ketones (CHEMONTID:0003670) +0401_00285 C13H22N4O3S 2.069 CN/C(=C\[N+](=O)[O-])/NCCSCC1=CC=C(O1)CN(C)C InChI=1S/C13H22N4O3S/c1-14-13(9-17(18)19)15-6-7-21-10-12-5-4-11(20-12)8-16(2)3/h4-5,9,14-15H,6-8,10H2,1-3H3/b13-9+ VMXUWOKSQNHOCA-UKTHLTGXSA-N Organic compounds (CHEMONTID:0000000) Organic nitrogen compounds (CHEMONTID:0004707) Organonitrogen compounds (CHEMONTID:0000278) Amines (CHEMONTID:0002449) Aralkylamines (CHEMONTID:0003899) NA (NA) +0401_00286 C8H8O4 2.078 C1=CC(=C(C=C1O)CC(=O)O)O InChI=1S/C8H8O4/c9-6-1-2-7(10)5(3-6)4-8(11)12/h1-3,9-10H,4H2,(H,11,12) IGMNYECMUMZDDF-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Phenylacetic acids (CHEMONTID:0000418) 2(hydroxyphenyl)acetic acids (CHEMONTID:0004644) NA (NA) +0401_00287 C13H21NO3 2.09 CC(C)(C)NC[C@@H](C1=CC(=C(C=C1)O)CO)O InChI=1S/C13H21NO3/c1-13(2,3)14-7-12(17)9-4-5-11(16)10(6-9)8-15/h4-6,12,14-17H,7-8H2,1-3H3/t12-/m0/s1 NDAUXUAQIAJITI-LBPRGKRZSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Benzyl alcohols (CHEMONTID:0000033) NA (NA) NA (NA) +0401_00288 C14H22N2O3 2.108 CC(C)NCC(COC1=CC=C(C=C1)CC(=O)N)O InChI=1S/C14H22N2O3/c1-10(2)16-8-12(17)9-19-13-5-3-11(4-6-13)7-14(15)18/h3-6,10,12,16-17H,7-9H2,1-2H3,(H2,15,18) METKIMKYRPQLGS-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Phenylacetamides (CHEMONTID:0002363) NA (NA) NA (NA) +0401_00289 C10H14N2O5 2.108 CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)CO)O InChI=1S/C10H14N2O5/c1-5-3-12(10(16)11-9(5)15)8-2-6(14)7(4-13)17-8/h3,6-8,13-14H,2,4H2,1H3,(H,11,15,16)/t6-,7+,8+/m0/s1 IQFYYKKMVGJFEH-XLPZGREQSA-N Organic compounds (CHEMONTID:0000000) Nucleosides, nucleotides, and analogues (CHEMONTID:0000289) Pyrimidine nucleosides (CHEMONTID:0000480) Pyrimidine 2'-deoxyribonucleosides (CHEMONTID:0002180) NA (NA) NA (NA) +0401_00290 C11H13NO3 2.112 C1=CC=C(C=C1)CCC(=O)NCC(=O)O InChI=1S/C11H13NO3/c13-10(12-8-11(14)15)7-6-9-4-2-1-3-5-9/h1-5H,6-8H2,(H,12,13)(H,14,15) YEIQSAXUPKPPBN-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0401_00291 C11H15N5O4 2.115 CN1C=NC2=C(C1=N)N=CN2[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O InChI=1S/C11H15N5O4/c1-15-3-14-10-6(9(15)12)13-4-16(10)11-8(19)7(18)5(2-17)20-11/h3-5,7-8,11-12,17-19H,2H2,1H3/t5-,7-,8-,11-/m1/s1 GFYLSDSUCHVORB-IOSLPCCCSA-N Organic compounds (CHEMONTID:0000000) Nucleosides, nucleotides, and analogues (CHEMONTID:0000289) Purine nucleosides (CHEMONTID:0000479) NA (NA) NA (NA) NA (NA) +0401_00292 C3H7O7P 2.153 C(C(C(=O)O)OP(=O)(O)O)O InChI=1S/C3H7O7P/c4-1-2(3(5)6)10-11(7,8)9/h2,4H,1H2,(H,5,6)(H2,7,8,9) GXIURPTVHJPJLF-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbohydrates and carbohydrate conjugates (CHEMONTID:0000011) Sugar acids and derivatives (CHEMONTID:0000215) NA (NA) +0401_00293 C6H11NO3 2.205 CCCC(=O)NCC(=O)O InChI=1S/C6H11NO3/c1-2-3-5(8)7-4-6(9)10/h2-4H2,1H3,(H,7,8)(H,9,10) WPSSBBPLVMTKRN-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0401_00294 C11H13N3O 2.211 C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)N)N InChI=1S/C11H13N3O/c12-9(11(13)15)5-7-6-14-10-4-2-1-3-8(7)10/h1-4,6,9,14H,5,12H2,(H2,13,15)/t9-/m0/s1 JLSKPBDKNIXMBS-VIFPVBQESA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Indoles and derivatives (CHEMONTID:0000211) Tryptamines and derivatives (CHEMONTID:0000183) NA (NA) NA (NA) +0401_00295 C6H6O4 2.212 C1=C(OC(=C1)C(=O)O)CO InChI=1S/C6H6O4/c7-3-4-1-2-5(10-4)6(8)9/h1-2,7H,3H2,(H,8,9) PCSKKIUURRTAEM-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Furans (CHEMONTID:0000076) Furoic acid and derivatives (CHEMONTID:0004758) Furoic acids (CHEMONTID:0001448) NA (NA) +0401_00296 C7H7NO2 2.214 C1=CC(=CC=C1C(=O)O)N InChI=1S/C7H7NO2/c8-6-3-1-5(2-4-6)7(9)10/h1-4H,8H2,(H,9,10) ALYNCZNDIQEVRV-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Benzoic acids and derivatives (CHEMONTID:0000176) Aminobenzoic acids and derivatives (CHEMONTID:0000281) Aminobenzoic acids (CHEMONTID:0002948) +0401_00297 C9H10N2O5 2.214 C1=CC(=C(C=C1C[C@@H](C(=O)O)N)[N+](=O)[O-])O InChI=1S/C9H10N2O5/c10-6(9(13)14)3-5-1-2-8(12)7(4-5)11(15)16/h1-2,4,6,12H,3,10H2,(H,13,14)/t6-/m0/s1 FBTSQILOGYXGMD-LURJTMIESA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0401_00298 C7H8N4O3 2.265 CN1C2=C(C(=O)N(C1=O)C)NC(=O)N2 InChI=1S/C7H8N4O3/c1-10-4-3(8-6(13)9-4)5(12)11(2)7(10)14/h1-2H3,(H2,8,9,13) OTSBKHHWSQYEHK-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Imidazopyrimidines (CHEMONTID:0001797) Purines and purine derivatives (CHEMONTID:0000245) Xanthines (CHEMONTID:0000247) NA (NA) +0401_00299 C9H10N2O4 2.275 C1=CC(=CC=C1C[C@H](C(=O)O)N)[N+](=O)[O-] InChI=1S/C9H10N2O4/c10-8(9(12)13)5-6-1-3-7(4-2-6)11(14)15/h1-4,8H,5,10H2,(H,12,13)/t8-/m1/s1 GTVVZTAFGPQSPC-MRVPVSSYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0401_00300 C5H8O4 2.297 CC(CC(=O)O)C(=O)O InChI=1S/C5H8O4/c1-3(5(8)9)2-4(6)7/h3H,2H2,1H3,(H,6,7)(H,8,9) WXUAQHNMJWJLTG-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Fatty Acyls (CHEMONTID:0003909) Fatty acids and conjugates (CHEMONTID:0000262) Branched fatty acids (CHEMONTID:0000338) Methyl-branched fatty acids (CHEMONTID:0003544) +0401_00301 C7H8N4O2 2.305 CN1C=NC2=C1C(=O)NC(=O)N2C InChI=1S/C7H8N4O2/c1-10-3-8-5-4(10)6(12)9-7(13)11(5)2/h3H,1-2H3,(H,9,12,13) YAPQBXQYLJRXSA-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Imidazopyrimidines (CHEMONTID:0001797) Purines and purine derivatives (CHEMONTID:0000245) Xanthines (CHEMONTID:0000247) NA (NA) +0401_00302 C9H13N 2.32 CNCCC1=CC=CC=C1 InChI=1S/C9H13N/c1-10-8-7-9-5-3-2-4-6-9/h2-6,10H,7-8H2,1H3 SASNBVQSOZSTPD-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Phenethylamines (CHEMONTID:0000186) NA (NA) NA (NA) +0401_00303 C10H15N 2.332 CN(C)CCC1=CC=CC=C1 InChI=1S/C10H15N/c1-11(2)9-8-10-6-4-3-5-7-10/h3-7H,8-9H2,1-2H3 TXOFSCODFRHERQ-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Phenethylamines (CHEMONTID:0000186) NA (NA) NA (NA) +0401_00304 C8H9NO2 2.346 CC(=O)NC1=CC=C(C=C1)O InChI=1S/C8H9NO2/c1-6(10)9-7-2-4-8(11)5-3-7/h2-5,11H,1H3,(H,9,10) RZVAJINKPMORJF-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Phenols (CHEMONTID:0000134) 1-hydroxy-2-unsubstituted benzenoids (CHEMONTID:0004646) NA (NA) NA (NA) +0401_00305 C9H17NO5 2.37 CC(C)(CO)[C@H](C(=O)NCCC(=O)O)O InChI=1S/C9H17NO5/c1-9(2,5-11)7(14)8(15)10-4-3-6(12)13/h7,11,14H,3-5H2,1-2H3,(H,10,15)(H,12,13)/t7-/m0/s1 GHOKWGTUZJEAQD-ZETCQYMHSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Alcohols and polyols (CHEMONTID:0000129) Secondary alcohols (CHEMONTID:0001661) NA (NA) +0401_00306 C9H17NO5 2.37 CC(C)(CO)C(C(=O)NCCC(=O)O)O InChI=1S/C9H17NO5/c1-9(2,5-11)7(14)8(15)10-4-3-6(12)13/h7,11,14H,3-5H2,1-2H3,(H,10,15)(H,12,13) GHOKWGTUZJEAQD-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Beta amino acids and derivatives (CHEMONTID:0001878) +0401_00307 C8H17NO2 2.373 C(CCCC(=O)O)CCCN InChI=1S/C8H17NO2/c9-7-5-3-1-2-4-6-8(10)11/h1-7,9H2,(H,10,11) UQXNEWQGGVUVQA-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Fatty Acyls (CHEMONTID:0003909) Fatty acids and conjugates (CHEMONTID:0000262) Medium-chain fatty acids (CHEMONTID:0003086) NA (NA) +0401_00308 C7H7NO3 2.389 C1=CC(=C(C(=C1)O)N)C(=O)O InChI=1S/C7H7NO3/c8-6-4(7(10)11)2-1-3-5(6)9/h1-3,9H,8H2,(H,10,11) WJXSWCUQABXPFS-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Benzoic acids and derivatives (CHEMONTID:0000176) Hydroxybenzoic acid derivatives (CHEMONTID:0001248) NA (NA) +0401_00309 C7H6O5 2.437 C1=CC(=C(C(=C1C(=O)O)O)O)O InChI=1S/C7H6O5/c8-4-2-1-3(7(11)12)5(9)6(4)10/h1-2,8-10H,(H,11,12) BRRSNXCXLSVPFC-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Benzoic acids and derivatives (CHEMONTID:0000176) Hydroxybenzoic acid derivatives (CHEMONTID:0001248) Salicylic acid and derivatives (CHEMONTID:0000487) +0401_00310 C6H8O4 2.486 C(/C=C/CC(=O)O)C(=O)O InChI=1S/C6H8O4/c7-5(8)3-1-2-4-6(9)10/h1-2H,3-4H2,(H,7,8)(H,9,10)/b2-1+ YHGNXQAFNHCBTK-OWOJBTEDSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Fatty Acyls (CHEMONTID:0003909) Fatty acids and conjugates (CHEMONTID:0000262) Medium-chain fatty acids (CHEMONTID:0003086) NA (NA) +0401_00311 C7H7NO3 2.489 C1=CC(=C(C=C1N)O)C(=O)O InChI=1S/C7H7NO3/c8-4-1-2-5(7(10)11)6(9)3-4/h1-3,9H,8H2,(H,10,11) WUBBRNOQWQTFEX-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Benzoic acids and derivatives (CHEMONTID:0000176) Hydroxybenzoic acid derivatives (CHEMONTID:0001248) Salicylic acid and derivatives (CHEMONTID:0000487) +0401_00312 C11H12N2O2 2.505111111 [2H]C1=C(C(=C2C(=C1[2H])C(=C(N2)[2H])C[C@@H](C(=O)O)N)[2H])[2H] InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1/i1D,2D,3D,4D,6D QIVBCDIJIAJPQS-HLTLGYGQSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Indoles and derivatives (CHEMONTID:0000211) Indolyl carboxylic acids and derivatives (CHEMONTID:0001290) NA (NA) NA (NA) +0401_00313 C4H8O4 2.508 C(CO)C(C(=O)O)O InChI=1S/C4H8O4/c5-2-1-3(6)4(7)8/h3,5-6H,1-2H2,(H,7,8) UFYGCFHQAXXBCF-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Hydroxy acids and derivatives (CHEMONTID:0000472) Short-chain hydroxy acids and derivatives (CHEMONTID:0000266) NA (NA) NA (NA) +0401_00314 C7H8N4O3 2.561 CN1C2=C(NC1=O)NC(=O)N(C2=O)C InChI=1S/C7H8N4O3/c1-10-3-4(8-6(10)13)9-7(14)11(2)5(3)12/h1-2H3,(H,8,13)(H,9,14) NOFNCLGCUJJPKU-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Imidazopyrimidines (CHEMONTID:0001797) Purines and purine derivatives (CHEMONTID:0000245) Xanthines (CHEMONTID:0000247) NA (NA) +0401_00315 C5H10O3 2.58 CCC(C)(C(=O)O)O InChI=1S/C5H10O3/c1-3-5(2,8)4(6)7/h8H,3H2,1-2H3,(H,6,7) MBIQENSCDNJOIY-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Fatty Acyls (CHEMONTID:0003909) Fatty acids and conjugates (CHEMONTID:0000262) Hydroxy fatty acids (CHEMONTID:0000341) NA (NA) +0401_00316 C11H12N2O2 2.581 C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O)N InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 QIVBCDIJIAJPQS-VIFPVBQESA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Indoles and derivatives (CHEMONTID:0000211) Indolyl carboxylic acids and derivatives (CHEMONTID:0001290) NA (NA) NA (NA) +0401_00317 C11H14N2 2.582 CNCCC1=CNC2=CC=CC=C21 InChI=1S/C11H14N2/c1-12-7-6-9-8-13-11-5-3-2-4-10(9)11/h2-5,8,12-13H,6-7H2,1H3 NCIKQJBVUNUXLW-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Indoles and derivatives (CHEMONTID:0000211) Tryptamines and derivatives (CHEMONTID:0000183) NA (NA) NA (NA) +0401_00318 C10H12N2 2.588 C1=CC=C2C(=C1)C(=CN2)CCN InChI=1S/C10H12N2/c11-6-5-8-7-12-10-4-2-1-3-9(8)10/h1-4,7,12H,5-6,11H2 APJYDQYYACXCRM-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Indoles and derivatives (CHEMONTID:0000211) Tryptamines and derivatives (CHEMONTID:0000183) NA (NA) NA (NA) +0401_00319 C6H6O3 2.595 CC1=C(C(=O)C=CO1)O InChI=1S/C6H6O3/c1-4-6(8)5(7)2-3-9-4/h2-3,8H,1H3 XPCTZQVDEJYUGT-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Pyrans (CHEMONTID:0000086) Pyranones and derivatives (CHEMONTID:0000481) NA (NA) NA (NA) +0401_00320 C7H8N4O2 2.596 CN1C=NC2=C1C(=O)N(C(=O)N2)C InChI=1S/C7H8N4O2/c1-10-3-8-5-4(10)6(12)11(2)7(13)9-5/h3H,1-2H3,(H,9,13) QUNWUDVFRNGTCO-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Imidazopyrimidines (CHEMONTID:0001797) Purines and purine derivatives (CHEMONTID:0000245) Xanthines (CHEMONTID:0000247) NA (NA) +0401_00321 C6H11NO3S 2.597 CSCC[C@H](C(=O)O)NC=O InChI=1S/C6H11NO3S/c1-11-3-2-5(6(9)10)7-4-8/h4-5H,2-3H2,1H3,(H,7,8)(H,9,10)/t5-/m1/s1 PYUSHNKNPOHWEZ-RXMQYKEDSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0401_00322 C6H10O4 2.598 C(CCC(=O)O)CC(=O)O InChI=1S/C6H10O4/c7-5(8)3-1-2-4-6(9)10/h1-4H2,(H,7,8)(H,9,10) WNLRTRBMVRJNCN-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Fatty Acyls (CHEMONTID:0003909) Fatty acids and conjugates (CHEMONTID:0000262) Medium-chain fatty acids (CHEMONTID:0003086) NA (NA) +0401_00323 C15H16O9 2.599 C1=CC(=O)OC2=CC(=C(C=C21)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O InChI=1S/C15H16O9/c16-5-10-12(19)13(20)14(21)15(24-10)23-9-3-6-1-2-11(18)22-8(6)4-7(9)17/h1-4,10,12-17,19-21H,5H2/t10-,12-,13+,14-,15-/m1/s1 XHCADAYNFIFUHF-TVKJYDDYSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Coumarins and derivatives (CHEMONTID:0000145) Coumarin glycosides (CHEMONTID:0001743) NA (NA) NA (NA) +0401_00324 C11H15N5O3S 2.6 CSC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)O InChI=1S/C11H15N5O3S/c1-20-2-5-7(17)8(18)11(19-5)16-4-15-6-9(12)13-3-14-10(6)16/h3-5,7-8,11,17-18H,2H2,1H3,(H2,12,13,14)/t5-,7-,8-,11-/m1/s1 WUUGFSXJNOTRMR-IOSLPCCCSA-N Organic compounds (CHEMONTID:0000000) Nucleosides, nucleotides, and analogues (CHEMONTID:0000289) 5'-deoxyribonucleosides (CHEMONTID:0004502) 5'-deoxy-5'-thionucleosides (CHEMONTID:0004503) NA (NA) NA (NA) +0401_00325 C6H6O2 2.604 C1=CC(=CC=C1O)O InChI=1S/C6H6O2/c7-5-1-2-6(8)4-3-5/h1-4,7-8H QIGBRXMKCJKVMJ-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Phenols (CHEMONTID:0000134) Benzenediols (CHEMONTID:0001286) Hydroquinones (CHEMONTID:0000136) NA (NA) +0401_00326 C9H9NO4 2.624 C1=CC=C(C=C1)C(=O)NC(C(=O)O)O InChI=1S/C9H9NO4/c11-7(10-8(12)9(13)14)6-4-2-1-3-5-6/h1-5,8,12H,(H,10,11)(H,13,14) GCWCVCCEIQXUQU-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Benzoic acids and derivatives (CHEMONTID:0000176) Benzamides (CHEMONTID:0000178) Hippuric acids and derivatives (CHEMONTID:0000179) +0401_00327 C13H18O7 2.628 C1=CC=C(C(=C1)CO)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O InChI=1S/C13H18O7/c14-5-7-3-1-2-4-8(7)19-13-12(18)11(17)10(16)9(6-15)20-13/h1-4,9-18H,5-6H2/t9-,10-,11+,12-,13-/m1/s1 NGFMICBWJRZIBI-UJPOAAIJSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbohydrates and carbohydrate conjugates (CHEMONTID:0000011) Glycosyl compounds (CHEMONTID:0002105) Phenolic glycosides (CHEMONTID:0004165) +0401_00328 C13H16N2O5 2.632 C1=CC=C(C=C1)C[C@@H](C(=O)O)NC(=O)[C@H](CC(=O)O)N InChI=1S/C13H16N2O5/c14-9(7-11(16)17)12(18)15-10(13(19)20)6-8-4-2-1-3-5-8/h1-5,9-10H,6-7,14H2,(H,15,18)(H,16,17)(H,19,20)/t9-,10-/m0/s1 YZQCXOFQZKCETR-UWVGGRQHSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Peptides (CHEMONTID:0000348) NA (NA) +0401_00329 C9H10O4 2.635 C1=CC(=CC=C1CC(C(=O)O)O)O InChI=1S/C9H10O4/c10-7-3-1-6(2-4-7)5-8(11)9(12)13/h1-4,8,10-11H,5H2,(H,12,13) JVGVDSSUAVXRDY-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Phenylpropanoic acids (CHEMONTID:0002551) NA (NA) NA (NA) NA (NA) +0401_00330 C7H8N4O2 2.6645 CN1C2=C(C(=O)N(C1=O)C)NC=N2 InChI=1S/C7H8N4O2/c1-10-5-4(8-3-9-5)6(12)11(2)7(10)13/h3H,1-2H3,(H,8,9) ZFXYFBGIUFBOJW-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Imidazopyrimidines (CHEMONTID:0001797) Purines and purine derivatives (CHEMONTID:0000245) Xanthines (CHEMONTID:0000247) NA (NA) +0401_00331 C7H11NO3 2.668 C/C=C(\C)/C(=O)NCC(=O)O InChI=1S/C7H11NO3/c1-3-5(2)7(11)8-4-6(9)10/h3H,4H2,1-2H3,(H,8,11)(H,9,10)/b5-3+ WRUSVQOKJIDBLP-HWKANZROSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0401_00332 C7H5NO3S 2.67 C1=CC=C2C(=C1)C(=O)NS2(=O)=O InChI=1S/C7H5NO3S/c9-7-5-3-1-2-4-6(5)12(10,11)8-7/h1-4H,(H,8,9) CVHZOJJKTDOEJC-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Benzothiazoles (CHEMONTID:0000311) NA (NA) NA (NA) NA (NA) +0401_00333 C15H14O6 2.676 C1[C@@H]([C@H](OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)O InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15+/m0/s1 PFTAWBLQPZVEMU-DZGCQCFKSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Flavonoids (CHEMONTID:0000334) Flavans (CHEMONTID:0000337) Flavan-3-ols (CHEMONTID:0003012) Catechins (CHEMONTID:0001584) +0401_00334 C8H8O2 2.679 C1=CC=C(C=C1)CC(=O)O InChI=1S/C8H8O2/c9-8(10)6-7-4-2-1-3-5-7/h1-5H,6H2,(H,9,10) WLJVXDMOQOGPHL-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) NA (NA) NA (NA) NA (NA) +0401_00335 C7H6O3 2.687 C1=CC(=C(C=C1C=O)O)O InChI=1S/C7H6O3/c8-4-5-1-2-6(9)7(10)3-5/h1-4,9-10H IBGBGRVKPALMCQ-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbonyl compounds (CHEMONTID:0001831) Aldehydes (CHEMONTID:0000124) Aryl-aldehydes (CHEMONTID:0003213) +0401_00336 C6H10O4 2.687 CC(CC(=O)O)CC(=O)O InChI=1S/C6H10O4/c1-4(2-5(7)8)3-6(9)10/h4H,2-3H2,1H3,(H,7,8)(H,9,10) XJMMNTGIMDZPMU-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Fatty Acyls (CHEMONTID:0003909) Fatty acids and conjugates (CHEMONTID:0000262) Branched fatty acids (CHEMONTID:0000338) Methyl-branched fatty acids (CHEMONTID:0003544) +0401_00337 C9H7NO 2.705 C1=CC2=C(C(=C1)O)N=CC=C2 InChI=1S/C9H7NO/c11-8-5-1-3-7-4-2-6-10-9(7)8/h1-6,11H MCJGNVYPOGVAJF-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Quinolines and derivatives (CHEMONTID:0001253) 8-hydroxyquinolines (CHEMONTID:0003953) NA (NA) NA (NA) +0401_00338 C6H6O2 2.714 C1=CC=C(C(=C1)O)O InChI=1S/C6H6O2/c7-5-3-1-2-4-6(5)8/h1-4,7-8H YCIMNLLNPGFGHC-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Phenols (CHEMONTID:0000134) Benzenediols (CHEMONTID:0001286) Catechols (CHEMONTID:0000135) NA (NA) +0401_00339 C11H13NO4 2.716 CC(=O)N[C@@H](CC1=CC=C(C=C1)O)C(=O)O InChI=1S/C11H13NO4/c1-7(13)12-10(11(15)16)6-8-2-4-9(14)5-3-8/h2-5,10,14H,6H2,1H3,(H,12,13)(H,15,16)/t10-/m0/s1 CAHKINHBCWCHCF-JTQLQIEISA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0401_00340 C8H7NO 2.721 C1=CC2=C(C=CN2)C=C1O InChI=1S/C8H7NO/c10-7-1-2-8-6(5-7)3-4-9-8/h1-5,9-10H LMIQERWZRIFWNZ-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Indoles and derivatives (CHEMONTID:0000211) Hydroxyindoles (CHEMONTID:0004162) NA (NA) NA (NA) +0401_00341 C10H9NO3 2.734 C1=CC2=C(C=C1O)C(=CN2)CC(=O)O InChI=1S/C10H9NO3/c12-7-1-2-9-8(4-7)6(5-11-9)3-10(13)14/h1-2,4-5,11-12H,3H2,(H,13,14) DUUGKQCEGZLZNO-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Indoles and derivatives (CHEMONTID:0000211) Indolyl carboxylic acids and derivatives (CHEMONTID:0001290) Indole-3-acetic acid derivatives (CHEMONTID:0001252) NA (NA) +0401_00342 C8H9NO 2.738 C1CC2=C(C=CN2)C(=O)C1 InChI=1S/C8H9NO/c10-8-3-1-2-7-6(8)4-5-9-7/h4-5,9H,1-3H2 KASJZXHXXNEULX-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Indoles and derivatives (CHEMONTID:0000211) NA (NA) NA (NA) NA (NA) +0401_00343 C6H10O4 2.739 CC(CCC(=O)O)C(=O)O InChI=1S/C6H10O4/c1-4(6(9)10)2-3-5(7)8/h4H,2-3H2,1H3,(H,7,8)(H,9,10) AQYCMVICBNBXNA-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Fatty Acyls (CHEMONTID:0003909) Fatty acids and conjugates (CHEMONTID:0000262) Branched fatty acids (CHEMONTID:0000338) Methyl-branched fatty acids (CHEMONTID:0003544) +0401_00344 C7H13NO3 2.753 CCC(C)C(=O)NCC(=O)O InChI=1S/C7H13NO3/c1-3-5(2)7(11)8-4-6(9)10/h5H,3-4H2,1-2H3,(H,8,11)(H,9,10) HOACIBQKYRHBOW-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0401_00345 C7H13NO3S 2.772 CC(=O)NC(CCSC)C(=O)O InChI=1S/C7H13NO3S/c1-5(9)8-6(7(10)11)3-4-12-2/h6H,3-4H2,1-2H3,(H,8,9)(H,10,11) XUYPXLNMDZIRQH-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0401_00346 C14H15NO7 2.772 C1=CC=C2C(=C1)C(=CN2)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)C(=O)O)O)O)O InChI=1S/C14H15NO7/c16-9-10(17)12(13(19)20)22-14(11(9)18)21-8-5-15-7-4-2-1-3-6(7)8/h1-5,9-12,14-18H,(H,19,20)/t9-,10-,11+,12-,14+/m0/s1 KUYNOZVWCFXSNE-BYNIDDHOSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbohydrates and carbohydrate conjugates (CHEMONTID:0000011) Sugar acids and derivatives (CHEMONTID:0000215) Glucuronic acid derivatives (CHEMONTID:0002094) +0401_00347 C12H14N2O2 2.777 CC(=O)NCCC1=CNC2=C1C=C(C=C2)O InChI=1S/C12H14N2O2/c1-8(15)13-5-4-9-7-14-12-3-2-10(16)6-11(9)12/h2-3,6-7,14,16H,4-5H2,1H3,(H,13,15) MVAWJSIDNICKHF-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Indoles and derivatives (CHEMONTID:0000211) Hydroxyindoles (CHEMONTID:0004162) NA (NA) NA (NA) +0401_00348 C8H10N4O3 2.779 CN1C2=C(NC1=O)N(C(=O)N(C2=O)C)C InChI=1S/C8H10N4O3/c1-10-4-5(9-7(10)14)11(2)8(15)12(3)6(4)13/h1-3H3,(H,9,14) BYXCFUMGEBZDDI-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Imidazopyrimidines (CHEMONTID:0001797) Purines and purine derivatives (CHEMONTID:0000245) Xanthines (CHEMONTID:0000247) NA (NA) +0401_00349 C19H19N7O6 2.794 C1=CC(=CC=C1C(=O)N[C@@H](CCC(=O)O)C(=O)O)NCC2=CN=C3C(=N2)C(=O)NC(=N3)N InChI=1S/C19H19N7O6/c20-19-25-15-14(17(30)26-19)23-11(8-22-15)7-21-10-3-1-9(2-4-10)16(29)24-12(18(31)32)5-6-13(27)28/h1-4,8,12,21H,5-7H2,(H,24,29)(H,27,28)(H,31,32)(H3,20,22,25,26,30)/t12-/m0/s1 OVBPIULPVIDEAO-LBPRGKRZSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0401_00350 C8H16N2O4S2 2.795 C(CSSCCC(C(=O)O)N)C(C(=O)O)N InChI=1S/C8H16N2O4S2/c9-5(7(11)12)1-3-15-16-4-2-6(10)8(13)14/h5-6H,1-4,9-10H2,(H,11,12)(H,13,14) ZTVZLYBCZNMWCF-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0401_00351 C8H16N2O4S2 2.795 C(CSSCC[C@@H](C(=O)O)N)[C@@H](C(=O)O)N InChI=1S/C8H16N2O4S2/c9-5(7(11)12)1-3-15-16-4-2-6(10)8(13)14/h5-6H,1-4,9-10H2,(H,11,12)(H,13,14)/t5-,6-/m0/s1 ZTVZLYBCZNMWCF-WDSKDSINSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0401_00352 C6H8O4 2.804 C/C(=C\C(=O)O)/CC(=O)O InChI=1S/C6H8O4/c1-4(2-5(7)8)3-6(9)10/h2H,3H2,1H3,(H,7,8)(H,9,10)/b4-2+ WKRBKYFIJPGYQC-DUXPYHPUSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Fatty Acyls (CHEMONTID:0003909) Fatty acids and conjugates (CHEMONTID:0000262) Branched fatty acids (CHEMONTID:0000338) Methyl-branched fatty acids (CHEMONTID:0003544) +0401_00353 C7H7NO3 2.815 C1=CC=C(C(=C1)C(=O)NO)O InChI=1S/C7H7NO3/c9-6-4-2-1-3-5(6)7(10)8-11/h1-4,9,11H,(H,8,10) HBROZNQEVUILML-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Benzoic acids and derivatives (CHEMONTID:0000176) Hydroxybenzoic acid derivatives (CHEMONTID:0001248) Salicylic acid and derivatives (CHEMONTID:0000487) +0401_00354 C17H22N2O 2.839 CC(C1=CC=CC=C1)(C2=CC=CC=N2)OCCN(C)C InChI=1S/C17H22N2O/c1-17(20-14-13-19(2)3,15-9-5-4-6-10-15)16-11-7-8-12-18-16/h4-12H,13-14H2,1-3H3 HCFDWZZGGLSKEP-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Benzylethers (CHEMONTID:0002542) NA (NA) NA (NA) +0401_00355 C7H13NO3 2.842 CC(C)CC(=O)NCC(=O)O InChI=1S/C7H13NO3/c1-5(2)3-6(9)8-4-7(10)11/h5H,3-4H2,1-2H3,(H,8,9)(H,10,11) ZRQXMKMBBMNNQC-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0401_00356 C16H18O9 2.854 C1[C@H]([C@H]([C@@H](C[C@@]1(C(=O)O)O)OC(=O)/C=C/C2=CC(=C(C=C2)O)O)O)O InChI=1S/C16H18O9/c17-9-3-1-8(5-10(9)18)2-4-13(20)25-12-7-16(24,15(22)23)6-11(19)14(12)21/h1-5,11-12,14,17-19,21,24H,6-7H2,(H,22,23)/b4-2+/t11-,12-,14-,16+/m1/s1 CWVRJTMFETXNAD-JUHZACGLSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Alcohols and polyols (CHEMONTID:0000129) Cyclic alcohols and derivatives (CHEMONTID:0001292) Cyclitols and derivatives (CHEMONTID:0002509) +0401_00357 C7H6O3 2.885 C1=CC(=CC=C1C(=O)O)O InChI=1S/C7H6O3/c8-6-3-1-5(2-4-6)7(9)10/h1-4,8H,(H,9,10) FJKROLUGYXJWQN-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Benzoic acids and derivatives (CHEMONTID:0000176) Hydroxybenzoic acid derivatives (CHEMONTID:0001248) NA (NA) +0401_00358 C11H17NO3 2.897 CC(C(C1=C(C=CC(=C1)OC)OC)O)N InChI=1S/C11H17NO3/c1-7(12)11(13)9-6-8(14-2)4-5-10(9)15-3/h4-7,11,13H,12H2,1-3H3 WJAJPNHVVFWKKL-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Methoxybenzenes (CHEMONTID:0004113) Dimethoxybenzenes (CHEMONTID:0004111) NA (NA) +0401_00359 C10H7NO4 2.943 C1=CC2=C(C(=C1)O)NC(=CC2=O)C(=O)O InChI=1S/C10H7NO4/c12-7-3-1-2-5-8(13)4-6(10(14)15)11-9(5)7/h1-4,12H,(H,11,13)(H,14,15) FBZONXHGGPHHIY-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Quinolines and derivatives (CHEMONTID:0001253) Quinoline carboxylic acids (CHEMONTID:0002552) NA (NA) NA (NA) +0401_00360 C9H8O4 2.946 C1=CC(=C(C=C1/C=C/C(=O)O)O)O InChI=1S/C9H8O4/c10-7-3-1-6(5-8(7)11)2-4-9(12)13/h1-5,10-11H,(H,12,13)/b4-2+ QAIPRVGONGVQAS-DUXPYHPUSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Cinnamic acids and derivatives (CHEMONTID:0000476) Hydroxycinnamic acids and derivatives (CHEMONTID:0001391) Hydroxycinnamic acids (CHEMONTID:0002503) NA (NA) +0401_00361 C7H8O3S 2.957 CC1=CC=C(C=C1)S(=O)(=O)O InChI=1S/C7H8O3S/c1-6-2-4-7(5-3-6)11(8,9)10/h2-5H,1H3,(H,8,9,10) JOXIMZWYDAKGHI-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Benzenesulfonic acids and derivatives (CHEMONTID:0000032) p-Methylbenzenesulfonates (CHEMONTID:0003278) NA (NA) +0401_00362 C9H9NO3 2.971555556 [2H]C1=C(C(=C(C(=C1[2H])[2H])C(=O)NCC(=O)O)[2H])[2H] InChI=1S/C9H9NO3/c11-8(12)6-10-9(13)7-4-2-1-3-5-7/h1-5H,6H2,(H,10,13)(H,11,12)/i1D,2D,3D,4D,5D QIAFMBKCNZACKA-RALIUCGRSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Benzoic acids and derivatives (CHEMONTID:0000176) Benzamides (CHEMONTID:0000178) Hippuric acids and derivatives (CHEMONTID:0000179) +0401_00363 C7H7NO2 2.972 COC(=O)C1=CN=CC=C1 InChI=1S/C7H7NO2/c1-10-7(9)6-3-2-4-8-5-6/h2-5H,1H3 YNBADRVTZLEFNH-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Pyridines and derivatives (CHEMONTID:0000089) Pyridinecarboxylic acids and derivatives (CHEMONTID:0001322) Pyridinecarboxylic acids (CHEMONTID:0002414) NA (NA) +0401_00364 C21H31N3O5 2.984 C1C[C@H](N(C1)C(=O)[C@H](CCCCN)N[C@@H](CCC2=CC=CC=C2)C(=O)O)C(=O)O InChI=1S/C21H31N3O5/c22-13-5-4-9-16(19(25)24-14-6-10-18(24)21(28)29)23-17(20(26)27)12-11-15-7-2-1-3-8-15/h1-3,7-8,16-18,23H,4-6,9-14,22H2,(H,26,27)(H,28,29)/t16-,17-,18-/m0/s1 RLAWWYSOJDYHDC-BZSNNMDCSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Peptides (CHEMONTID:0000348) Dipeptides (CHEMONTID:0004830) +0401_00365 C10H7NO2 2.988 C1=CC=C2C(=C1)C=CC(=N2)C(=O)O InChI=1S/C10H7NO2/c12-10(13)9-6-5-7-3-1-2-4-8(7)11-9/h1-6H,(H,12,13) LOAUVZALPPNFOQ-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Quinolines and derivatives (CHEMONTID:0001253) Quinoline carboxylic acids (CHEMONTID:0002552) NA (NA) NA (NA) +0401_00366 C8H8O3 2.989 C1=CC(=CC=C1CC(=O)O)O InChI=1S/C8H8O3/c9-7-3-1-6(2-4-7)5-8(10)11/h1-4,9H,5H2,(H,10,11) XQXPVVBIMDBYFF-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Phenols (CHEMONTID:0000134) 1-hydroxy-2-unsubstituted benzenoids (CHEMONTID:0004646) NA (NA) NA (NA) +0401_00367 C9H9NO3 2.994 C1=CC=C(C=C1)C(=O)NCC(=O)O InChI=1S/C9H9NO3/c11-8(12)6-10-9(13)7-4-2-1-3-5-7/h1-5H,6H2,(H,10,13)(H,11,12) QIAFMBKCNZACKA-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Benzoic acids and derivatives (CHEMONTID:0000176) Benzamides (CHEMONTID:0000178) Hippuric acids and derivatives (CHEMONTID:0000179) +0401_00368 C17H23NO3 2.995 CN1[C@@H]2CC[C@H]1CC(C2)OC(=O)C(CO)C3=CC=CC=C3 InChI=1S/C17H23NO3/c1-18-13-7-8-14(18)10-15(9-13)21-17(20)16(11-19)12-5-3-2-4-6-12/h2-6,13-16,19H,7-11H2,1H3/t13-,14+,15?,16? RKUNBYITZUJHSG-PJPHBNEVSA-N Organic compounds (CHEMONTID:0000000) Alkaloids and derivatives (CHEMONTID:0000279) Tropane alkaloids (CHEMONTID:0000492) NA (NA) NA (NA) NA (NA) +0401_00369 C8H6O3 3.014 C1=CC=C(C(=C1)C=O)C(=O)O InChI=1S/C8H6O3/c9-5-6-3-1-2-4-7(6)8(10)11/h1-5H,(H,10,11) DYNFCHNNOHNJFG-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Benzoic acids and derivatives (CHEMONTID:0000176) Benzoic acids (CHEMONTID:0002565) NA (NA) +0401_00370 C7H10O4 3.03 CC(=O)CC(=O)CCC(=O)O InChI=1S/C7H10O4/c1-5(8)4-6(9)2-3-7(10)11/h2-4H2,1H3,(H,10,11) WYEPBHZLDUPIOD-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Keto acids and derivatives (CHEMONTID:0000389) Medium-chain keto acids and derivatives (CHEMONTID:0001415) NA (NA) NA (NA) +0401_00371 C5H4O3 3.038 C1=COC=C1C(=O)O InChI=1S/C5H4O3/c6-5(7)4-1-2-8-3-4/h1-3H,(H,6,7) IHCCAYCGZOLTEU-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Furans (CHEMONTID:0000076) Furoic acid and derivatives (CHEMONTID:0004758) Furoic acids (CHEMONTID:0001448) NA (NA) +0401_00372 C10H7NO3 3.047 C1=CC=C2C(=C1)C(=O)C=C(N2)C(=O)O InChI=1S/C10H7NO3/c12-9-5-8(10(13)14)11-7-4-2-1-3-6(7)9/h1-5H,(H,11,12)(H,13,14) HCZHHEIFKROPDY-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Quinolines and derivatives (CHEMONTID:0001253) Quinoline carboxylic acids (CHEMONTID:0002552) NA (NA) NA (NA) +0401_00373 C13H16N2O4 3.064 C1=CC=C(C=C1)CC(=O)N[C@@H](CCC(=O)N)C(=O)O InChI=1S/C13H16N2O4/c14-11(16)7-6-10(13(18)19)15-12(17)8-9-4-2-1-3-5-9/h1-5,10H,6-8H2,(H2,14,16)(H,15,17)(H,18,19)/t10-/m0/s1 JFLIEFSWGNOPJJ-JTQLQIEISA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0401_00374 C15H14O6 3.079 C1[C@H]([C@H](OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)O InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15-/m1/s1 PFTAWBLQPZVEMU-UKRRQHHQSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Flavonoids (CHEMONTID:0000334) Flavans (CHEMONTID:0000337) Flavan-3-ols (CHEMONTID:0003012) Catechins (CHEMONTID:0001584) +0401_00375 C9H8O4 3.08 C1=CC(=C(C=C1/C=C\C(=O)O)O)O InChI=1S/C9H8O4/c10-7-3-1-6(5-8(7)11)2-4-9(12)13/h1-5,10-11H,(H,12,13)/b4-2- QAIPRVGONGVQAS-RQOWECAXSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Cinnamic acids and derivatives (CHEMONTID:0000476) Hydroxycinnamic acids and derivatives (CHEMONTID:0001391) Hydroxycinnamic acids (CHEMONTID:0002503) NA (NA) +0401_00376 C17H20N2O2 3.095 CCN(CC1=CC=NC=C1)C(=O)C(CO)C2=CC=CC=C2 InChI=1S/C17H20N2O2/c1-2-19(12-14-8-10-18-11-9-14)17(21)16(13-20)15-6-4-3-5-7-15/h3-11,16,20H,2,12-13H2,1H3 BGDKAVGWHJFAGW-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Phenylacetamides (CHEMONTID:0002363) NA (NA) NA (NA) +0401_00377 C9H10N2 3.103 CC1=CC2=C(C=C1C)N=CN2 InChI=1S/C9H10N2/c1-6-3-8-9(4-7(6)2)11-5-10-8/h3-5H,1-2H3,(H,10,11) LJUQGASMPRMWIW-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Benzimidazoles (CHEMONTID:0000294) NA (NA) NA (NA) NA (NA) +0401_00378 C6H10O2 3.141 CCC1CCC(=O)O1 InChI=1S/C6H10O2/c1-2-5-3-4-6(7)8-5/h5H,2-4H2,1H3 JBFHTYHTHYHCDJ-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Lactones (CHEMONTID:0000050) Gamma butyrolactones (CHEMONTID:0001245) NA (NA) NA (NA) +0401_00379 C8H9NO 3.144 C1=CC=C(C=C1)CC(=O)N InChI=1S/C8H9NO/c9-8(10)6-7-4-2-1-3-5-7/h1-5H,6H2,(H2,9,10) LSBDFXRDZJMBSC-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Phenylacetamides (CHEMONTID:0002363) NA (NA) NA (NA) +0401_00380 C8H8O4 3.155 COC1=C(C=CC(=C1)C(=O)O)O InChI=1S/C8H8O4/c1-12-7-4-5(8(10)11)2-3-6(7)9/h2-4,9H,1H3,(H,10,11) WKOLLVMJNQIZCI-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Benzoic acids and derivatives (CHEMONTID:0000176) Methoxybenzoic acids and derivatives (CHEMONTID:0002344) M-methoxybenzoic acids and derivatives (CHEMONTID:0002347) +0401_00381 C8H8O5 3.159 C1=CC(=C(C=C1C(C(=O)O)O)O)O InChI=1S/C8H8O5/c9-5-2-1-4(3-6(5)10)7(11)8(12)13/h1-3,7,9-11H,(H,12,13) RGHMISIYKIHAJW-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Phenols (CHEMONTID:0000134) Benzenediols (CHEMONTID:0001286) Catechols (CHEMONTID:0000135) NA (NA) +0401_00382 C10H17NO5 3.163 C(CCCC(=O)O)CCC(=O)NCC(=O)O InChI=1S/C10H17NO5/c12-8(11-7-10(15)16)5-3-1-2-4-6-9(13)14/h1-7H2,(H,11,12)(H,13,14)(H,15,16) HXATVKDSYDWTCX-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0401_00383 C7H6O2 3.171 C1=CC(=CC=C1C=O)O InChI=1S/C7H6O2/c8-5-6-1-3-7(9)4-2-6/h1-5,9H RGHHSNMVTDWUBI-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbonyl compounds (CHEMONTID:0001831) Aldehydes (CHEMONTID:0000124) Aryl-aldehydes (CHEMONTID:0003213) +0401_00384 C7H12O5 3.175 CC(C)[C@@](CC(=O)O)(C(=O)O)O InChI=1S/C7H12O5/c1-4(2)7(12,6(10)11)3-5(8)9/h4,12H,3H2,1-2H3,(H,8,9)(H,10,11)/t7-/m0/s1 BITYXLXUCSKTJS-ZETCQYMHSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Fatty Acyls (CHEMONTID:0003909) Fatty acids and conjugates (CHEMONTID:0000262) Hydroxy fatty acids (CHEMONTID:0000341) NA (NA) +0401_00385 C7H11NO2 3.183 CCC1(CC(=O)NC1=O)C InChI=1S/C7H11NO2/c1-3-7(2)4-5(9)8-6(7)10/h3-4H2,1-2H3,(H,8,9,10) HAPOVYFOVVWLRS-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Pyrrolidines (CHEMONTID:0000218) Pyrrolidones (CHEMONTID:0001158) Pyrrolidine-2-ones (CHEMONTID:0003031) NA (NA) +0401_00386 C8H6O4 3.188 C1=CC=C(C(=C1)C(=O)O)C(=O)O InChI=1S/C8H6O4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-4H,(H,9,10)(H,11,12) XNGIFLGASWRNHJ-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Benzoic acids and derivatives (CHEMONTID:0000176) Benzoic acids (CHEMONTID:0002565) NA (NA) +0401_00387 C10H16N2O3S 3.196 C1[C@H]2[C@@H]([C@@H](S1)CCCCC(=O)O)NC(=O)N2 InChI=1S/C10H16N2O3S/c13-8(14)4-2-1-3-7-9-6(5-16-7)11-10(15)12-9/h6-7,9H,1-5H2,(H,13,14)(H2,11,12,15)/t6-,7-,9-/m0/s1 YBJHBAHKTGYVGT-ZKWXMUAHSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Biotin and derivatives (CHEMONTID:0000244) NA (NA) NA (NA) NA (NA) +0401_00388 C8H10N4O2 3.201 CN1C=NC2=C1C(=O)N(C(=O)N2C)C InChI=1S/C8H10N4O2/c1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2/h4H,1-3H3 RYYVLZVUVIJVGH-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Imidazopyrimidines (CHEMONTID:0001797) Purines and purine derivatives (CHEMONTID:0000245) Xanthines (CHEMONTID:0000247) NA (NA) +0401_00389 C9H10O5 3.218 COC1=CC(=CC(=C1O)OC)C(=O)O InChI=1S/C9H10O5/c1-13-6-3-5(9(11)12)4-7(14-2)8(6)10/h3-4,10H,1-2H3,(H,11,12) JMSVCTWVEWCHDZ-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Benzoic acids and derivatives (CHEMONTID:0000176) Hydroxybenzoic acid derivatives (CHEMONTID:0001248) Gallic acid and derivatives (CHEMONTID:0001251) +0401_00390 C6H6N4S 3.219 CSC1=NC=NC2=C1NC=N2 InChI=1S/C6H6N4S/c1-11-6-4-5(8-2-7-4)9-3-10-6/h2-3H,1H3,(H,7,8,9,10) UIJIQXGRFSPYQW-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Imidazopyrimidines (CHEMONTID:0001797) Purines and purine derivatives (CHEMONTID:0000245) 6-thiopurines (CHEMONTID:0003453) NA (NA) +0401_00391 C7H8O2 3.223 CC1=CC(=C(C=C1)O)O InChI=1S/C7H8O2/c1-5-2-3-6(8)7(9)4-5/h2-4,8-9H,1H3 ZBCATMYQYDCTIZ-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Phenols (CHEMONTID:0000134) Benzenediols (CHEMONTID:0001286) Catechols (CHEMONTID:0000135) NA (NA) +0401_00392 C16H19N3O4S 3.224 CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)NC(=O)[C@@H](C3=CC=CC=C3)N)C(=O)O)C InChI=1S/C16H19N3O4S/c1-16(2)11(15(22)23)19-13(21)10(14(19)24-16)18-12(20)9(17)8-6-4-3-5-7-8/h3-7,9-11,14H,17H2,1-2H3,(H,18,20)(H,22,23)/t9-,10-,11+,14-/m1/s1 AVKUERGKIZMTKX-NJBDSQKTSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Lactams (CHEMONTID:0000160) Beta lactams (CHEMONTID:0000162) Penams (CHEMONTID:0000172) Penicillins (CHEMONTID:0000174) +0401_00393 C9H10O4 3.233 COC1=C(C=CC(=C1)CC(=O)O)O InChI=1S/C9H10O4/c1-13-8-4-6(5-9(11)12)2-3-7(8)10/h2-4,10H,5H2,1H3,(H,11,12) QRMZSPFSDQBLIX-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Phenols (CHEMONTID:0000134) Methoxyphenols (CHEMONTID:0000190) NA (NA) NA (NA) +0401_00394 C7H12O4 3.235 C(CCC(=O)O)CCC(=O)O InChI=1S/C7H12O4/c8-6(9)4-2-1-3-5-7(10)11/h1-5H2,(H,8,9)(H,10,11) WLJVNTCWHIRURA-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Fatty Acyls (CHEMONTID:0003909) Fatty acids and conjugates (CHEMONTID:0000262) Medium-chain fatty acids (CHEMONTID:0003086) NA (NA) +0401_00395 C7H12O4 3.235 CC(CCC(=O)O)CC(=O)O InChI=1S/C7H12O4/c1-5(4-7(10)11)2-3-6(8)9/h5H,2-4H2,1H3,(H,8,9)(H,10,11) SYEOWUNSTUDKGM-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Fatty Acyls (CHEMONTID:0003909) Fatty acids and conjugates (CHEMONTID:0000262) Medium-chain fatty acids (CHEMONTID:0003086) NA (NA) +0401_00396 C10H17N 3.241 C1C2CC3CC1CC(C2)(C3)N InChI=1S/C10H17N/c11-10-4-7-1-8(5-10)3-9(2-7)6-10/h7-9H,1-6,11H2 DKNWSYNQZKUICI-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic nitrogen compounds (CHEMONTID:0004707) Organonitrogen compounds (CHEMONTID:0000278) Amines (CHEMONTID:0002449) Primary amines (CHEMONTID:0002450) Monoalkylamines (CHEMONTID:0000469) +0401_00397 C17H20N4O6 3.255 CC1=CC2=C(C=C1C)N(C3=NC(=O)NC(=O)C3=N2)C[C@@H]([C@@H]([C@@H](CO)O)O)O InChI=1S/C17H20N4O6/c1-7-3-9-10(4-8(7)2)21(5-11(23)14(25)12(24)6-22)15-13(18-9)16(26)20-17(27)19-15/h3-4,11-12,14,22-25H,5-6H2,1-2H3,(H,20,26,27)/t11-,12+,14-/m0/s1 AUNGANRZJHBGPY-SCRDCRAPSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Pteridines and derivatives (CHEMONTID:0000109) Alloxazines and isoalloxazines (CHEMONTID:0000384) Flavins (CHEMONTID:0001249) NA (NA) +0401_00398 C7H6O3 3.27 C1=CC(=CC(=C1)O)C(=O)O InChI=1S/C7H6O3/c8-6-3-1-2-5(4-6)7(9)10/h1-4,8H,(H,9,10) IJFXRHURBJZNAO-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Benzoic acids and derivatives (CHEMONTID:0000176) Hydroxybenzoic acid derivatives (CHEMONTID:0001248) NA (NA) +0401_00399 C10H10N2O 3.297 C1=CC=C2C(=C1)C(=CN2)CC(=O)N InChI=1S/C10H10N2O/c11-10(13)5-7-6-12-9-4-2-1-3-8(7)9/h1-4,6,12H,5H2,(H2,11,13) ZOAMBXDOGPRZLP-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Indoles and derivatives (CHEMONTID:0000211) Indoles (CHEMONTID:0002497) 3-alkylindoles (CHEMONTID:0004196) NA (NA) +0401_00400 C10H11NO3 3.305 C1=CC=C(C=C1)CC(=O)NCC(=O)O InChI=1S/C10H11NO3/c12-9(11-7-10(13)14)6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,11,12)(H,13,14) UTYVDVLMYQPLQB-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0401_00401 C14H18N2O5 3.332 COC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CC(=O)O)N InChI=1S/C14H18N2O5/c1-21-14(20)11(7-9-5-3-2-4-6-9)16-13(19)10(15)8-12(17)18/h2-6,10-11H,7-8,15H2,1H3,(H,16,19)(H,17,18)/t10-,11-/m0/s1 IAOZJIPTCAWIRG-QWRGUYRKSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Peptides (CHEMONTID:0000348) NA (NA) +0401_00402 C6H12O3 3.346 CCC(CC)(C(=O)O)O InChI=1S/C6H12O3/c1-3-6(9,4-2)5(7)8/h9H,3-4H2,1-2H3,(H,7,8) LXVSANCQXSSLPA-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Fatty Acyls (CHEMONTID:0003909) Fatty acids and conjugates (CHEMONTID:0000262) Hydroxy fatty acids (CHEMONTID:0000341) NA (NA) +0401_00403 C7H7NO2 3.352 C1=CC=C(C(=C1)C(=O)N)O InChI=1S/C7H7NO2/c8-7(10)5-3-1-2-4-6(5)9/h1-4,9H,(H2,8,10) SKZKKFZAGNVIMN-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Phenols (CHEMONTID:0000134) 1-hydroxy-4-unsubstituted benzenoids (CHEMONTID:0004647) NA (NA) NA (NA) +0401_00404 C10H11NO3 3.377 CC1=CC=CC=C1C(=O)NCC(=O)O InChI=1S/C10H11NO3/c1-7-4-2-3-5-8(7)10(14)11-6-9(12)13/h2-5H,6H2,1H3,(H,11,14)(H,12,13) YOEBAVRJHRCKRE-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Benzoic acids and derivatives (CHEMONTID:0000176) Benzamides (CHEMONTID:0000178) Hippuric acids and derivatives (CHEMONTID:0000179) +0401_00405 C8H9NO 3.425 C1=CC=C(C=C1)CNC=O InChI=1S/C8H9NO/c10-7-9-6-8-4-2-1-3-5-8/h1-5,7H,6H2,(H,9,10) IIBOGKHTXBPGEI-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) NA (NA) NA (NA) NA (NA) +0401_00406 C7H7NO2 3.439 C1=CC=C(C(=C1)C(=O)O)N InChI=1S/C7H7NO2/c8-6-4-2-1-3-5(6)7(9)10/h1-4H,8H2,(H,9,10) RWZYAGGXGHYGMB-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Benzoic acids and derivatives (CHEMONTID:0000176) Aminobenzoic acids and derivatives (CHEMONTID:0000281) Aminobenzoic acids (CHEMONTID:0002948) +0401_00407 C16H12O6 3.441 COC1=C(C=C(C=C1)C2=C(C(=O)C3=C(O2)C=C(C=C3)O)O)O InChI=1S/C16H12O6/c1-21-12-5-2-8(6-11(12)18)16-15(20)14(19)10-4-3-9(17)7-13(10)22-16/h2-7,17-18,20H,1H3 QVYSSMFEUBQBEU-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Flavonoids (CHEMONTID:0000334) Flavones (CHEMONTID:0001615) Flavonols (CHEMONTID:0001136) NA (NA) +0401_00408 C7H8O3 3.443 CCC1=C(C(=O)C=CO1)O InChI=1S/C7H8O3/c1-2-6-7(9)5(8)3-4-10-6/h3-4,9H,2H2,1H3 YIKYNHJUKRTCJL-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Pyrans (CHEMONTID:0000086) Pyranones and derivatives (CHEMONTID:0000481) NA (NA) NA (NA) +0401_00409 C11H9NO3 3.447 C1=CC=C2C(=C1)C(=CN2)CC(=O)C(=O)O InChI=1S/C11H9NO3/c13-10(11(14)15)5-7-6-12-9-4-2-1-3-8(7)9/h1-4,6,12H,5H2,(H,14,15) RSTKLPZEZYGQPY-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Indoles and derivatives (CHEMONTID:0000211) Indolyl carboxylic acids and derivatives (CHEMONTID:0001290) NA (NA) NA (NA) +0401_00410 C8H8O4 3.456 C1=CC(=CC=C1C(C(=O)O)O)O InChI=1S/C8H8O4/c9-6-3-1-5(2-4-6)7(10)8(11)12/h1-4,7,9-10H,(H,11,12) YHXHKYRQLYQUIH-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Phenols (CHEMONTID:0000134) 1-hydroxy-2-unsubstituted benzenoids (CHEMONTID:0004646) NA (NA) NA (NA) +0401_00411 C9H10O4 3.459 COC1=C(C(=CC=C1)OC)C(=O)O InChI=1S/C9H10O4/c1-12-6-4-3-5-7(13-2)8(6)9(10)11/h3-5H,1-2H3,(H,10,11) MBIZFBDREVRUHY-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Benzoic acids and derivatives (CHEMONTID:0000176) Methoxybenzoic acids and derivatives (CHEMONTID:0002344) O-methoxybenzoic acids and derivatives (CHEMONTID:0002345) +0401_00412 C13H16N2O2 3.51 CCOC(=O)[C@H](CC1=CNC2=CC=CC=C21)N InChI=1S/C13H16N2O2/c1-2-17-13(16)11(14)7-9-8-15-12-6-4-3-5-10(9)12/h3-6,8,11,15H,2,7,14H2,1H3/t11-/m0/s1 DABYEOZXRSTEGL-NSHDSACASA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0401_00413 C8H7NO 3.54 C1=CC=C2C(=C1)C(=CN2)O InChI=1S/C8H7NO/c10-8-5-9-7-4-2-1-3-6(7)8/h1-5,9-10H PCKPVGOLPKLUHR-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Indoles and derivatives (CHEMONTID:0000211) Hydroxyindoles (CHEMONTID:0004162) NA (NA) NA (NA) +0401_00414 C10H17N3O6S 3.582 C(CC(=O)N[C@@H](CS)C(=O)NCC(=O)O)[C@@H](C(=O)O)N InChI=1S/C10H17N3O6S/c11-5(10(18)19)1-2-7(14)13-6(4-20)9(17)12-3-8(15)16/h5-6,20H,1-4,11H2,(H,12,17)(H,13,14)(H,15,16)(H,18,19)/t5-,6-/m0/s1 RWSXRVCMGQZWBV-WDSKDSINSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Peptides (CHEMONTID:0000348) NA (NA) +0401_00415 C9H8O3 3.605 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ NGSWKAQJJWESNS-ZZXKWVIFSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Cinnamic acids and derivatives (CHEMONTID:0000476) Hydroxycinnamic acids and derivatives (CHEMONTID:0001391) Hydroxycinnamic acids (CHEMONTID:0002503) NA (NA) +0401_00416 C6H12O3 3.649 CC(C)C[C@@H](C(=O)O)O InChI=1S/C6H12O3/c1-4(2)3-5(7)6(8)9/h4-5,7H,3H2,1-2H3,(H,8,9)/t5-/m0/s1 LVRFTAZAXQPQHI-YFKPBYRVSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Fatty Acyls (CHEMONTID:0003909) Fatty acids and conjugates (CHEMONTID:0000262) Hydroxy fatty acids (CHEMONTID:0000341) NA (NA) +0401_00417 C6H12O3 3.649 CC(C)CC(C(=O)O)O InChI=1S/C6H12O3/c1-4(2)3-5(7)6(8)9/h4-5,7H,3H2,1-2H3,(H,8,9) LVRFTAZAXQPQHI-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Fatty Acyls (CHEMONTID:0003909) Fatty acids and conjugates (CHEMONTID:0000262) Hydroxy fatty acids (CHEMONTID:0000341) NA (NA) +0401_00418 C10H13N5 3.655 CC(=CCNC1=NC=NC2=C1NC=N2)C InChI=1S/C10H13N5/c1-7(2)3-4-11-9-8-10(13-5-12-8)15-6-14-9/h3,5-6H,4H2,1-2H3,(H2,11,12,13,14,15) HYVABZIGRDEKCD-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Imidazopyrimidines (CHEMONTID:0001797) Purines and purine derivatives (CHEMONTID:0000245) 6-aminopurines (CHEMONTID:0002987) 6-alkylaminopurines (CHEMONTID:0003454) +0401_00419 C8H7NO 3.661 C1C2=CC=CC=C2NC1=O InChI=1S/C8H7NO/c10-8-5-6-3-1-2-4-7(6)9-8/h1-4H,5H2,(H,9,10) JYGFTBXVXVMTGB-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Indoles and derivatives (CHEMONTID:0000211) Indolines (CHEMONTID:0001146) NA (NA) NA (NA) +0401_00420 C10H18N2O3 3.662 C[C@H]1[C@H](NC(=O)N1)CCCCCC(=O)O InChI=1S/C10H18N2O3/c1-7-8(12-10(15)11-7)5-3-2-4-6-9(13)14/h7-8H,2-6H2,1H3,(H,13,14)(H2,11,12,15)/t7-,8+/m0/s1 AUTOLBMXDDTRRT-JGVFFNPUSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Fatty Acyls (CHEMONTID:0003909) Fatty acids and conjugates (CHEMONTID:0000262) Medium-chain fatty acids (CHEMONTID:0003086) NA (NA) +0401_00421 C10H10O4 3.666 COC1=C(C=CC(=C1)/C=C/C(=O)O)O InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+ KSEBMYQBYZTDHS-HWKANZROSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Cinnamic acids and derivatives (CHEMONTID:0000476) Hydroxycinnamic acids and derivatives (CHEMONTID:0001391) Hydroxycinnamic acids (CHEMONTID:0002503) NA (NA) +0401_00422 C8H15NO3 3.685 CC(C)C[C@@H](C(=O)O)NC(=O)C InChI=1S/C8H15NO3/c1-5(2)4-7(8(11)12)9-6(3)10/h5,7H,4H2,1-3H3,(H,9,10)(H,11,12)/t7-/m0/s1 WXNXCEHXYPACJF-ZETCQYMHSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0401_00423 C9H10O3 3.693 CC(C1=CC=C(C=C1)O)C(=O)O InChI=1S/C9H10O3/c1-6(9(11)12)7-2-4-8(10)5-3-7/h2-6,10H,1H3,(H,11,12) ZHMMPVANGNPCBW-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Phenylpropanoic acids (CHEMONTID:0002551) NA (NA) NA (NA) NA (NA) +0401_00424 C11H11NO3 3.71 C1=CC=C2C(=C1)C(=CN2)CC(C(=O)O)O InChI=1S/C11H11NO3/c13-10(11(14)15)5-7-6-12-9-4-2-1-3-8(7)9/h1-4,6,10,12-13H,5H2,(H,14,15) XGILAAMKEQUXLS-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Indoles and derivatives (CHEMONTID:0000211) Indolyl carboxylic acids and derivatives (CHEMONTID:0001290) NA (NA) NA (NA) +0401_00425 C9H7NO2 3.721 C1=CC=C2C(=C1)C(=CN2)C(=O)O InChI=1S/C9H7NO2/c11-9(12)7-5-10-8-4-2-1-3-6(7)8/h1-5,10H,(H,11,12) KMAKOBLIOCQGJP-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Indoles and derivatives (CHEMONTID:0000211) Indolecarboxylic acids and derivatives (CHEMONTID:0002013) NA (NA) NA (NA) +0401_00426 C7H8O2 3.723 CC1=C(C(=CC=C1)O)O InChI=1S/C7H8O2/c1-5-3-2-4-6(8)7(5)9/h2-4,8-9H,1H3 PGSWEKYNAOWQDF-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Phenols (CHEMONTID:0000134) Benzenediols (CHEMONTID:0001286) Catechols (CHEMONTID:0000135) NA (NA) +0401_00427 C13H14N2O3 3.7425 CC(=O)NC(CC1=CNC2=CC=CC=C21)C(=O)O InChI=1S/C13H14N2O3/c1-8(16)15-12(13(17)18)6-9-7-14-11-5-3-2-4-10(9)11/h2-5,7,12,14H,6H2,1H3,(H,15,16)(H,17,18) DZTHIGRZJZPRDV-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0401_00428 C13H14N2O3 3.7425 CC(=O)N[C@H](CC1=CNC2=CC=CC=C21)C(=O)O InChI=1S/C13H14N2O3/c1-8(16)15-12(13(17)18)6-9-7-14-11-5-3-2-4-10(9)11/h2-5,7,12,14H,6H2,1H3,(H,15,16)(H,17,18)/t12-/m1/s1 DZTHIGRZJZPRDV-GFCCVEGCSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0401_00429 C13H14N2O3 3.792 C[C@@H](C(=O)O)NC(=O)CC1=CNC2=CC=CC=C21 InChI=1S/C13H14N2O3/c1-8(13(17)18)15-12(16)6-9-7-14-11-5-3-2-4-10(9)11/h2-5,7-8,14H,6H2,1H3,(H,15,16)(H,17,18)/t8-/m0/s1 FBDCJLXTUCMFLF-QMMMGPOBSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0401_00430 C11H13NO3 3.805 CC(=O)N[C@@H](CC1=CC=CC=C1)C(=O)O InChI=1S/C11H13NO3/c1-8(13)12-10(11(14)15)7-9-5-3-2-4-6-9/h2-6,10H,7H2,1H3,(H,12,13)(H,14,15)/t10-/m0/s1 CBQJSKKFNMDLON-JTQLQIEISA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0401_00431 C9H10O3 3.823 C1=CC=C(C=C1)C[C@@H](C(=O)O)O InChI=1S/C9H10O3/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8,10H,6H2,(H,11,12)/t8-/m0/s1 VOXXWSYKYCBWHO-QMMMGPOBSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Phenylpropanoic acids (CHEMONTID:0002551) NA (NA) NA (NA) NA (NA) +0401_00432 C9H10O3 3.823 C1=CC=C(C=C1)C[C@H](C(=O)O)O InChI=1S/C9H10O3/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8,10H,6H2,(H,11,12)/t8-/m1/s1 VOXXWSYKYCBWHO-MRVPVSSYSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Phenylpropanoic acids (CHEMONTID:0002551) NA (NA) NA (NA) NA (NA) +0401_00433 C8H15NO3 3.845 CCCCCC(=O)NCC(=O)O InChI=1S/C8H15NO3/c1-2-3-4-5-7(10)9-6-8(11)12/h2-6H2,1H3,(H,9,10)(H,11,12) UPCKIPHSXMXJOX-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0401_00434 C13H16N2O2 3.851 CC(=O)NCCC1=CNC2=C1C=C(C=C2)OC InChI=1S/C13H16N2O2/c1-9(16)14-6-5-10-8-15-13-4-3-11(17-2)7-12(10)13/h3-4,7-8,15H,5-6H2,1-2H3,(H,14,16) DRLFMBDRBRZALE-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Indoles and derivatives (CHEMONTID:0000211) Indoles (CHEMONTID:0002497) 3-alkylindoles (CHEMONTID:0004196) NA (NA) +0401_00435 C11H11NO3 3.883 COC1=CC2=C(C=C1)NC=C2CC(=O)O InChI=1S/C11H11NO3/c1-15-8-2-3-10-9(5-8)7(6-12-10)4-11(13)14/h2-3,5-6,12H,4H2,1H3,(H,13,14) COCNDHOPIHDTHK-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Indoles and derivatives (CHEMONTID:0000211) Indolyl carboxylic acids and derivatives (CHEMONTID:0001290) Indole-3-acetic acid derivatives (CHEMONTID:0001252) NA (NA) +0401_00436 C8H8O3 3.902 CC(=O)C1=C(C=C(C=C1)O)O InChI=1S/C8H8O3/c1-5(9)7-3-2-6(10)4-8(7)11/h2-4,10-11H,1H3 SULYEHHGGXARJS-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbonyl compounds (CHEMONTID:0001831) Ketones (CHEMONTID:0000118) Aryl ketones (CHEMONTID:0003670) +0401_00437 C9H8O3 3.909 C1=CC(=CC(=C1)O)/C=C/C(=O)O InChI=1S/C9H8O3/c10-8-3-1-2-7(6-8)4-5-9(11)12/h1-6,10H,(H,11,12)/b5-4+ KKSDGJDHHZEWEP-SNAWJCMRSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Cinnamic acids and derivatives (CHEMONTID:0000476) Hydroxycinnamic acids and derivatives (CHEMONTID:0001391) Hydroxycinnamic acids (CHEMONTID:0002503) NA (NA) +0401_00438 C8H10O3 3.96 COC1=CC(=CC(=C1)O)OC InChI=1S/C8H10O3/c1-10-7-3-6(9)4-8(5-7)11-2/h3-5,9H,1-2H3 XQDNFAMOIPNVES-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Phenols (CHEMONTID:0000134) Methoxyphenols (CHEMONTID:0000190) NA (NA) NA (NA) +0401_00439 C10H9NO2 3.979777778 [2H]C1=C(C(=C2C(=C1[2H])C(=C(N2)[2H])CC(=O)O)[2H])[2H] InChI=1S/C10H9NO2/c12-10(13)5-7-6-11-9-4-2-1-3-8(7)9/h1-4,6,11H,5H2,(H,12,13)/i1D,2D,3D,4D,6D SEOVTRFCIGRIMH-SNOLXCFTSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Indoles and derivatives (CHEMONTID:0000211) Indolyl carboxylic acids and derivatives (CHEMONTID:0001290) Indole-3-acetic acid derivatives (CHEMONTID:0001252) NA (NA) +0401_00440 C11H11NO3 3.981 C1=CC=C(C=C1)/C=C/C(=O)NCC(=O)O InChI=1S/C11H11NO3/c13-10(12-8-11(14)15)7-6-9-4-2-1-3-5-9/h1-7H,8H2,(H,12,13)(H,14,15)/b7-6+ YAADMLWHGMUGQL-VOTSOKGWSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0401_00441 C6H5NO3 3.989 C1=CC(=CC=C1[N+](=O)[O-])O InChI=1S/C6H5NO3/c8-6-3-1-5(2-4-6)7(9)10/h1-4,8H BTJIUGUIPKRLHP-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Phenols (CHEMONTID:0000134) Nitrophenols (CHEMONTID:0000141) NA (NA) NA (NA) +0401_00442 C14H12O3 4 C1=CC(=CC=C1/C=C/C2=CC(=CC(=C2)O)O)O InChI=1S/C14H12O3/c15-12-5-3-10(4-6-12)1-2-11-7-13(16)9-14(17)8-11/h1-9,15-17H/b2-1+ LUKBXSAWLPMMSZ-OWOJBTEDSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Stilbenes (CHEMONTID:0000253) NA (NA) NA (NA) NA (NA) +0401_00443 C3H4O3S 4.005 C(C(=O)C(=O)O)S InChI=1S/C3H4O3S/c4-2(1-7)3(5)6/h7H,1H2,(H,5,6) OJOLFAIGOXZBCI-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Keto acids and derivatives (CHEMONTID:0000389) Alpha-keto acids and derivatives (CHEMONTID:0001113) NA (NA) NA (NA) +0401_00444 C9H6O2 4.014 C1=CC=C2C(=C1)C=CC(=O)O2 InChI=1S/C9H6O2/c10-9-6-5-7-3-1-2-4-8(7)11-9/h1-6H ZYGHJZDHTFUPRJ-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Coumarins and derivatives (CHEMONTID:0000145) NA (NA) NA (NA) NA (NA) +0401_00445 C10H9NO2 4.019 C1=CC=C2C(=C1)C(=CN2)CC(=O)O InChI=1S/C10H9NO2/c12-10(13)5-7-6-11-9-4-2-1-3-8(7)9/h1-4,6,11H,5H2,(H,12,13) SEOVTRFCIGRIMH-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Indoles and derivatives (CHEMONTID:0000211) Indolyl carboxylic acids and derivatives (CHEMONTID:0001290) Indole-3-acetic acid derivatives (CHEMONTID:0001252) NA (NA) +0401_00446 C4H8O3 4.02 CC[C@@H](C(=O)O)O InChI=1S/C4H8O3/c1-2-3(5)4(6)7/h3,5H,2H2,1H3,(H,6,7)/t3-/m0/s1 AFENDNXGAFYKQO-VKHMYHEASA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Hydroxy acids and derivatives (CHEMONTID:0000472) Alpha hydroxy acids and derivatives (CHEMONTID:0001359) NA (NA) NA (NA) +0401_00447 C4H8O3 4.02 CC(C)(C(=O)O)O InChI=1S/C4H8O3/c1-4(2,7)3(5)6/h7H,1-2H3,(H,5,6) BWLBGMIXKSTLSX-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Hydroxy acids and derivatives (CHEMONTID:0000472) Alpha hydroxy acids and derivatives (CHEMONTID:0001359) NA (NA) NA (NA) +0401_00448 C5H4N4O3 4.027 C12=C(NC(=O)N1)NC(=O)NC2=O InChI=1S/C5H4N4O3/c10-3-1-2(7-4(11)6-1)8-5(12)9-3/h(H4,6,7,8,9,10,11,12) LEHOTFFKMJEONL-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Imidazopyrimidines (CHEMONTID:0001797) Purines and purine derivatives (CHEMONTID:0000245) Xanthines (CHEMONTID:0000247) NA (NA) +0401_00449 C10H11NO 4.036 C1=CC=C2C(=C1)C(=CN2)CCO InChI=1S/C10H11NO/c12-6-5-8-7-11-10-4-2-1-3-9(8)10/h1-4,7,11-12H,5-6H2 MBBOMCVGYCRMEA-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Indoles and derivatives (CHEMONTID:0000211) Indoles (CHEMONTID:0002497) 3-alkylindoles (CHEMONTID:0004196) NA (NA) +0401_00450 C18H16O8 4.058 C1=CC(=C(C=C1C[C@H](C(=O)O)OC(=O)/C=C/C2=CC(=C(C=C2)O)O)O)O InChI=1S/C18H16O8/c19-12-4-1-10(7-14(12)21)3-6-17(23)26-16(18(24)25)9-11-2-5-13(20)15(22)8-11/h1-8,16,19-22H,9H2,(H,24,25)/b6-3+/t16-/m1/s1 DOUMFZQKYFQNTF-WUTVXBCWSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Cinnamic acids and derivatives (CHEMONTID:0000476) Hydroxycinnamic acids and derivatives (CHEMONTID:0001391) Coumaric acids and derivatives (CHEMONTID:0000059) NA (NA) +0401_00451 C28H34O15 4.07 CC1C(C(C(C(O1)OC2C(C(C(OC2OC3=CC(=C4C(=O)CC(OC4=C3)C5=CC(=C(C=C5)OC)O)O)CO)O)O)O)O)O InChI=1S/C28H34O15/c1-10-21(33)23(35)25(37)27(39-10)43-26-24(36)22(34)19(9-29)42-28(26)40-12-6-14(31)20-15(32)8-17(41-18(20)7-12)11-3-4-16(38-2)13(30)5-11/h3-7,10,17,19,21-31,33-37H,8-9H2,1-2H3 ARGKVCXINMKCAZ-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Flavonoids (CHEMONTID:0000334) Flavonoid glycosides (CHEMONTID:0001111) Flavonoid O-glycosides (CHEMONTID:0001583) Flavonoid-7-O-glycosides (CHEMONTID:0003533) +0401_00452 C16H21NO2 4.101 CC(C)NCC(COC1=CC=CC2=CC=CC=C21)O InChI=1S/C16H21NO2/c1-12(2)17-10-14(18)11-19-16-9-5-7-13-6-3-4-8-15(13)16/h3-9,12,14,17-18H,10-11H2,1-2H3 AQHHHDLHHXJYJD-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Naphthalenes (CHEMONTID:0000023) NA (NA) NA (NA) NA (NA) +0401_00453 C7H12O4 4.114 CCOC(=O)CC(=O)OCC InChI=1S/C7H12O4/c1-3-10-6(8)5-7(9)11-4-2/h3-5H2,1-2H3 IYXGSMUGOJNHAZ-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Dicarboxylic acids and derivatives (CHEMONTID:0000346) NA (NA) NA (NA) +0401_00454 C15H10O8 4.131 C1=C(C=C(C(=C1O)O)O)C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O InChI=1S/C15H10O8/c16-6-3-7(17)11-10(4-6)23-15(14(22)13(11)21)5-1-8(18)12(20)9(19)2-5/h1-4,16-20,22H IKMDFBPHZNJCSN-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Flavonoids (CHEMONTID:0000334) Flavones (CHEMONTID:0001615) Flavonols (CHEMONTID:0001136) NA (NA) +0401_00455 C10H12O5 4.139 CCCOC(=O)C1=CC(=C(C(=C1)O)O)O InChI=1S/C10H12O5/c1-2-3-15-10(14)6-4-7(11)9(13)8(12)5-6/h4-5,11-13H,2-3H2,1H3 ZTHYODDOHIVTJV-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Benzoic acids and derivatives (CHEMONTID:0000176) Hydroxybenzoic acid derivatives (CHEMONTID:0001248) Gallic acid and derivatives (CHEMONTID:0001251) +0401_00456 C17H19N3O3S 4.162 CC1=CN=C(C(=C1OC)C)CS(=O)C2=NC3=C(N2)C=C(C=C3)OC InChI=1S/C17H19N3O3S/c1-10-8-18-15(11(2)16(10)23-4)9-24(21)17-19-13-6-5-12(22-3)7-14(13)20-17/h5-8H,9H2,1-4H3,(H,19,20) SUBDBMMJDZJVOS-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Benzimidazoles (CHEMONTID:0000294) Sulfinylbenzimidazoles (CHEMONTID:0001891) NA (NA) NA (NA) +0401_00457 C17H21NO 4.177 CN(C)CCOC(C1=CC=CC=C1)C2=CC=CC=C2 InChI=1S/C17H21NO/c1-18(2)13-14-19-17(15-9-5-3-6-10-15)16-11-7-4-8-12-16/h3-12,17H,13-14H2,1-2H3 ZZVUWRFHKOJYTH-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Diphenylmethanes (CHEMONTID:0000369) NA (NA) NA (NA) +0401_00458 C9H10O4 4.197 COC1=C(C=CC(=C1)C(=O)OC)O InChI=1S/C9H10O4/c1-12-8-5-6(9(11)13-2)3-4-7(8)10/h3-5,10H,1-2H3 BVWTXUYLKBHMOX-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Benzoic acids and derivatives (CHEMONTID:0000176) Methoxybenzoic acids and derivatives (CHEMONTID:0002344) M-methoxybenzoic acids and derivatives (CHEMONTID:0002347) +0401_00459 C9H11NO2 4.227 CCOC(=O)C1=CC=C(C=C1)N InChI=1S/C9H11NO2/c1-2-12-9(11)7-3-5-8(10)6-4-7/h3-6H,2,10H2,1H3 BLFLLBZGZJTVJG-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Benzoic acids and derivatives (CHEMONTID:0000176) Benzoic acid esters (CHEMONTID:0001350) NA (NA) +0401_00460 C12H21N 4.227 CC12CC3CC(C1)(CC(C3)(C2)N)C InChI=1S/C12H21N/c1-10-3-9-4-11(2,6-10)8-12(13,5-9)7-10/h9H,3-8,13H2,1-2H3 BUGYDGFZZOZRHP-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic nitrogen compounds (CHEMONTID:0004707) Organonitrogen compounds (CHEMONTID:0000278) Amines (CHEMONTID:0002449) Primary amines (CHEMONTID:0002450) Monoalkylamines (CHEMONTID:0000469) +0401_00461 C9H9NO 4.23 CC1C2=CC=CC=C2NC1=O InChI=1S/C9H9NO/c1-6-7-4-2-3-5-8(7)10-9(6)11/h2-6H,1H3,(H,10,11) BBZCPUCZKLTAJQ-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Indoles and derivatives (CHEMONTID:0000211) Indolines (CHEMONTID:0001146) NA (NA) NA (NA) +0401_00462 C16H28N2O4 4.245 CCC(CC)O[C@@H]1C=C(C[C@@H]([C@H]1NC(=O)C)N)C(=O)OCC InChI=1S/C16H28N2O4/c1-5-12(6-2)22-14-9-11(16(20)21-7-3)8-13(17)15(14)18-10(4)19/h9,12-15H,5-8,17H2,1-4H3,(H,18,19)/t13-,14+,15+/m0/s1 VSZGPKBBMSAYNT-RRFJBIMHSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Gamma amino acids and derivatives (CHEMONTID:0001880) +0401_00463 C12H24O11 4.245 C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@H]([C@@H](CO)O)[C@@H]([C@H](CO)O)O)O)O)O)O InChI=1S/C12H24O11/c13-1-4(16)7(18)11(5(17)2-14)23-12-10(21)9(20)8(19)6(3-15)22-12/h4-21H,1-3H2/t4-,5+,6+,7+,8+,9-,10+,11+,12+/m0/s1 VQHSOMBJVWLPSR-WUJBLJFYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Fatty Acyls (CHEMONTID:0003909) Fatty acyl glycosides (CHEMONTID:0001766) Fatty acyl glycosides of mono- and disaccharides (CHEMONTID:0003861) NA (NA) +0401_00464 C23H32N6O4S 4.256 CCCC1=NC(=C2N1N=C(NC2=O)C3=C(C=CC(=C3)S(=O)(=O)N4CCN(CC4)CC)OCC)C InChI=1S/C23H32N6O4S/c1-5-8-20-24-16(4)21-23(30)25-22(26-29(20)21)18-15-17(9-10-19(18)33-7-3)34(31,32)28-13-11-27(6-2)12-14-28/h9-10,15H,5-8,11-14H2,1-4H3,(H,25,26,30) SECKRCOLJRRGGV-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Benzenesulfonamides (CHEMONTID:0000031) NA (NA) NA (NA) +0401_00465 C19H21NO 4.259 CN(C)CC/C=C\1/C2=CC=CC=C2COC3=CC=CC=C31 InChI=1S/C19H21NO/c1-20(2)13-7-11-17-16-9-4-3-8-15(16)14-21-19-12-6-5-10-18(17)19/h3-6,8-12H,7,13-14H2,1-2H3/b17-11- ODQWQRRAPPTVAG-BOPFTXTBSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Benzoxepines (CHEMONTID:0001910) Dibenzoxepines (CHEMONTID:0001988) NA (NA) NA (NA) +0401_00466 C8H8O4 4.275 COC1=CC(=C(C=C1)O)C(=O)O InChI=1S/C8H8O4/c1-12-5-2-3-7(9)6(4-5)8(10)11/h2-4,9H,1H3,(H,10,11) IZZIWIAOVZOBLF-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Benzoic acids and derivatives (CHEMONTID:0000176) Methoxybenzoic acids and derivatives (CHEMONTID:0002344) M-methoxybenzoic acids and derivatives (CHEMONTID:0002347) +0401_00467 C6H12O6 4.29 C([C@@H]1[C@H]([C@@H]([C@H](C(O1)O)O)O)O)O InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4+,5-,6?/m1/s1 WQZGKKKJIJFFOK-GASJEMHNSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbohydrates and carbohydrate conjugates (CHEMONTID:0000011) Monosaccharides (CHEMONTID:0001540) Hexoses (CHEMONTID:0001498) +0401_00468 C6H12O6 4.29 C([C@@H]1[C@@H]([C@@H]([C@H](C(O1)O)O)O)O)O InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3+,4+,5-,6?/m1/s1 WQZGKKKJIJFFOK-SVZMEOIVSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbohydrates and carbohydrate conjugates (CHEMONTID:0000011) Monosaccharides (CHEMONTID:0001540) Hexoses (CHEMONTID:0001498) +0401_00469 C6H12O6 4.29 C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O)O)O)O)O InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4+,5-,6+/m1/s1 WQZGKKKJIJFFOK-DVKNGEFBSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbohydrates and carbohydrate conjugates (CHEMONTID:0000011) Monosaccharides (CHEMONTID:0001540) Hexoses (CHEMONTID:0001498) +0401_00470 C6H12O6 4.29 C1[C@H]([C@@H]([C@@H](C(O1)(CO)O)O)O)O InChI=1S/C6H12O6/c7-2-6(11)5(10)4(9)3(8)1-12-6/h3-5,7-11H,1-2H2/t3-,4+,5+,6?/m1/s1 LKDRXBCSQODPBY-OEXCPVAWSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbohydrates and carbohydrate conjugates (CHEMONTID:0000011) Monosaccharides (CHEMONTID:0001540) NA (NA) +0401_00471 C6H12O6 4.29 C([C@@H]1[C@H]([C@H]([C@H](C(O1)O)O)O)O)O InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4-,5-,6?/m1/s1 WQZGKKKJIJFFOK-IVMDWMLBSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbohydrates and carbohydrate conjugates (CHEMONTID:0000011) Monosaccharides (CHEMONTID:0001540) Hexoses (CHEMONTID:0001498) +0401_00472 C22H26N2O4S 4.334 CC(=O)O[C@@H]1[C@@H](SC2=CC=CC=C2N(C1=O)CCN(C)C)C3=CC=C(C=C3)OC InChI=1S/C22H26N2O4S/c1-15(25)28-20-21(16-9-11-17(27-4)12-10-16)29-19-8-6-5-7-18(19)24(22(20)26)14-13-23(2)3/h5-12,20-21H,13-14H2,1-4H3/t20-,21+/m1/s1 HSUGRBWQSSZJOP-RTWAWAEBSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Benzothiazepines (CHEMONTID:0000317) NA (NA) NA (NA) NA (NA) +0401_00473 C12H10N4O2 4.338 CC1=CC2=C(C=C1C)N=C3C(=N2)C(=O)NC(=O)N3 InChI=1S/C12H10N4O2/c1-5-3-7-8(4-6(5)2)14-10-9(13-7)11(17)16-12(18)15-10/h3-4H,1-2H3,(H2,14,15,16,17,18) ZJTJUVIJVLLGSP-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Pteridines and derivatives (CHEMONTID:0000109) Alloxazines and isoalloxazines (CHEMONTID:0000384) Flavins (CHEMONTID:0001249) NA (NA) +0401_00474 C16H22O11 4.341 CC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C InChI=1S/C16H22O11/c1-7(17)22-6-12-13(23-8(2)18)14(24-9(3)19)15(25-10(4)20)16(27-12)26-11(5)21/h12-16H,6H2,1-5H3/t12-,13-,14+,15-,16-/m1/s1 LPTITAGPBXDDGR-IBEHDNSVSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Pentacarboxylic acids and derivatives (CHEMONTID:0002995) NA (NA) NA (NA) +0401_00475 C9H6O2 4.35 C1=CC=C(C=C1)C#CC(=O)O InChI=1S/C9H6O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,(H,10,11) XNERWVPQCYSMLC-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) NA (NA) NA (NA) NA (NA) +0401_00476 C9H16O4 4.354 C(CCCC(=O)O)CCCC(=O)O InChI=1S/C9H16O4/c10-8(11)6-4-2-1-3-5-7-9(12)13/h1-7H2,(H,10,11)(H,12,13) BDJRBEYXGGNYIS-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Fatty Acyls (CHEMONTID:0003909) Fatty acids and conjugates (CHEMONTID:0000262) Medium-chain fatty acids (CHEMONTID:0003086) NA (NA) +0401_00477 C27H38N2O4 4.364 CC(C)C(CCCN(C)CCC1=CC(=C(C=C1)OC)OC)(C#N)C2=CC(=C(C=C2)OC)OC InChI=1S/C27H38N2O4/c1-20(2)27(19-28,22-10-12-24(31-5)26(18-22)33-7)14-8-15-29(3)16-13-21-9-11-23(30-4)25(17-21)32-6/h9-12,17-18,20H,8,13-16H2,1-7H3 SGTNSNPWRIOYBX-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Phenylbutylamines (CHEMONTID:0000014) NA (NA) NA (NA) +0401_00478 C15H29NO4 4.387 CCCCCCCC(=O)O[C@H](CC(=O)[O-])C[N+](C)(C)C InChI=1S/C15H29NO4/c1-5-6-7-8-9-10-15(19)20-13(11-14(17)18)12-16(2,3)4/h13H,5-12H2,1-4H3/t13-/m1/s1 CXTATJFJDMJMIY-CYBMUJFWSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Fatty Acyls (CHEMONTID:0003909) Fatty acid esters (CHEMONTID:0000324) Acyl carnitines (CHEMONTID:0001095) NA (NA) +0401_00479 C11H11NO2 4.399 C1=CC=C2C(=C1)C(=CN2)CCC(=O)O InChI=1S/C11H11NO2/c13-11(14)6-5-8-7-12-10-4-2-1-3-9(8)10/h1-4,7,12H,5-6H2,(H,13,14) GOLXRNDWAUTYKT-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Indoles and derivatives (CHEMONTID:0000211) Indolyl carboxylic acids and derivatives (CHEMONTID:0001290) NA (NA) NA (NA) +0401_00480 C11H9NO2 4.399 C1=CC=C2C(=C1)C(=CN2)/C=C\C(=O)O InChI=1S/C11H9NO2/c13-11(14)6-5-8-7-12-10-4-2-1-3-9(8)10/h1-7,12H,(H,13,14)/b6-5- PLVPPLCLBIEYEA-WAYWQWQTSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Indoles and derivatives (CHEMONTID:0000211) Indoles (CHEMONTID:0002497) NA (NA) NA (NA) +0401_00481 C26H29N3O6 4.403 CC1=C(C(C(=C(N1)C)C(=O)OCCN(C)CC2=CC=CC=C2)C3=CC(=CC=C3)[N+](=O)[O-])C(=O)OC InChI=1S/C26H29N3O6/c1-17-22(25(30)34-4)24(20-11-8-12-21(15-20)29(32)33)23(18(2)27-17)26(31)35-14-13-28(3)16-19-9-6-5-7-10-19/h5-12,15,24,27H,13-14,16H2,1-4H3 ZBBHBTPTTSWHBA-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Pyridines and derivatives (CHEMONTID:0000089) Hydropyridines (CHEMONTID:0002224) Dihydropyridines (CHEMONTID:0000367) Dihydropyridinecarboxylic acids and derivatives (CHEMONTID:0001562) +0401_00482 C8H15NOS2 4.405 C1CSSC1CCCCC(=O)N InChI=1S/C8H15NOS2/c9-8(10)4-2-1-3-7-5-6-11-12-7/h7H,1-6H2,(H2,9,10) FCCDDURTIIUXBY-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Dithiolanes (CHEMONTID:0000484) Lipoamides (CHEMONTID:0001154) NA (NA) NA (NA) +0401_00483 C8H14O4 4.424 CCOC(=O)CCC(=O)OCC InChI=1S/C8H14O4/c1-3-11-7(9)5-6-8(10)12-4-2/h3-6H2,1-2H3 DKMROQRQHGEIOW-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Fatty Acyls (CHEMONTID:0003909) Fatty acid esters (CHEMONTID:0000324) NA (NA) NA (NA) +0401_00484 C19H32N2O5 4.436 CCC[C@@H](C(=O)OCC)N[C@@H](C)C(=O)N1[C@H]2CCCC[C@H]2C[C@H]1C(=O)O InChI=1S/C19H32N2O5/c1-4-8-14(19(25)26-5-2)20-12(3)17(22)21-15-10-7-6-9-13(15)11-16(21)18(23)24/h12-16,20H,4-11H2,1-3H3,(H,23,24)/t12-,13-,14-,15-,16-/m0/s1 IPVQLZZIHOAWMC-QXKUPLGCSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Peptides (CHEMONTID:0000348) Dipeptides (CHEMONTID:0004830) +0401_00485 C18H24O3 4.456 C[C@]12CC[C@H]3[C@H]([C@@H]1C[C@H]([C@@H]2O)O)CCC4=C3C=CC(=C4)O InChI=1S/C18H24O3/c1-18-7-6-13-12-5-3-11(19)8-10(12)2-4-14(13)15(18)9-16(20)17(18)21/h3,5,8,13-17,19-21H,2,4,6-7,9H2,1H3/t13-,14-,15+,16-,17+,18+/m1/s1 PROQIPRRNZUXQM-ZXXIGWHRSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Steroids and steroid derivatives (CHEMONTID:0000258) Estrane steroids (CHEMONTID:0001466) Estrogens and derivatives (CHEMONTID:0003570) NA (NA) +0401_00486 C17H21NO 4.501 CC1=CC=CC=C1O[C@H](CCNC)C2=CC=CC=C2 InChI=1S/C17H21NO/c1-14-8-6-7-11-16(14)19-17(12-13-18-2)15-9-4-3-5-10-15/h3-11,17-18H,12-13H2,1-2H3/t17-/m1/s1 VHGCDTVCOLNTBX-QGZVFWFLSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Phenol ethers (CHEMONTID:0002341) NA (NA) NA (NA) NA (NA) +0401_00487 C8H7N 4.552 C1=CC=C2C(=C1)C=CN2 InChI=1S/C8H7N/c1-2-4-8-7(3-1)5-6-9-8/h1-6,9H SIKJAQJRHWYJAI-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Indoles and derivatives (CHEMONTID:0000211) Indoles (CHEMONTID:0002497) NA (NA) NA (NA) +0401_00488 C20H31NO 4.568 C1CCC(CC1)C(CCN2CCCCC2)(C3=CC=CC=C3)O InChI=1S/C20H31NO/c22-20(18-10-4-1-5-11-18,19-12-6-2-7-13-19)14-17-21-15-8-3-9-16-21/h1,4-5,10-11,19,22H,2-3,6-9,12-17H2 HWHLPVGTWGOCJO-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic nitrogen compounds (CHEMONTID:0004707) Organonitrogen compounds (CHEMONTID:0000278) Amines (CHEMONTID:0002449) Aralkylamines (CHEMONTID:0003899) NA (NA) +0401_00489 C19H24N2 4.578 CN(C)CCCN1C2=CC=CC=C2CCC3=CC=CC=C31 InChI=1S/C19H24N2/c1-20(2)14-7-15-21-18-10-5-3-8-16(18)12-13-17-9-4-6-11-19(17)21/h3-6,8-11H,7,12-15H2,1-2H3 BCGWQEUPMDMJNV-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Benzazepines (CHEMONTID:0000293) Dibenzazepines (CHEMONTID:0000320) NA (NA) NA (NA) +0401_00490 C37H67NO13 4.594 CC[C@@H]1[C@@]([C@@H]([C@H](C(=O)[C@@H](C[C@@]([C@@H]([C@H]([C@@H]([C@H](C(=O)O1)C)O[C@H]2C[C@@]([C@H]([C@@H](O2)C)O)(C)OC)C)O[C@H]3[C@@H]([C@H](C[C@H](O3)C)N(C)C)O)(C)O)C)C)O)(C)O InChI=1S/C37H67NO13/c1-14-25-37(10,45)30(41)20(4)27(39)18(2)16-35(8,44)32(51-34-28(40)24(38(11)12)15-19(3)47-34)21(5)29(22(6)33(43)49-25)50-26-17-36(9,46-13)31(42)23(7)48-26/h18-26,28-32,34,40-42,44-45H,14-17H2,1-13H3/t18-,19-,20+,21+,22-,23+,24+,25-,26+,28-,29+,30-,31+,32-,34+,35-,36-,37-/m1/s1 ULGZDMOVFRHVEP-RWJQBGPGSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbohydrates and carbohydrate conjugates (CHEMONTID:0000011) Aminosaccharides (CHEMONTID:0003305) Aminoglycosides (CHEMONTID:0000282) +0401_00491 C9H14O5 4.604 CCOC(=O)C(C)C(=O)C(=O)OCC InChI=1S/C9H14O5/c1-4-13-8(11)6(3)7(10)9(12)14-5-2/h6H,4-5H2,1-3H3 OQOCQBJWOCRPQY-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Keto acids and derivatives (CHEMONTID:0000389) Beta-keto acids and derivatives (CHEMONTID:0001114) NA (NA) NA (NA) +0401_00492 C9H18O2 4.609 CCCCCCCCC(=O)O InChI=1S/C9H18O2/c1-2-3-4-5-6-7-8-9(10)11/h2-8H2,1H3,(H,10,11) FBUKVWPVBMHYJY-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Fatty Acyls (CHEMONTID:0003909) Fatty acids and conjugates (CHEMONTID:0000262) Medium-chain fatty acids (CHEMONTID:0003086) NA (NA) +0401_00493 C11H11NO2 4.644 COC(=O)CC1=CNC2=CC=CC=C21 InChI=1S/C11H11NO2/c1-14-11(13)6-8-7-12-10-5-3-2-4-9(8)10/h2-5,7,12H,6H2,1H3 KTHADMDGDNYQRX-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Indoles and derivatives (CHEMONTID:0000211) Indolyl carboxylic acids and derivatives (CHEMONTID:0001290) Indole-3-acetic acid derivatives (CHEMONTID:0001252) NA (NA) +0401_00494 C16H29N3O6S 4.65 CCCCCCSC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N InChI=1S/C16H29N3O6S/c1-2-3-4-5-8-26-10-12(15(23)18-9-14(21)22)19-13(20)7-6-11(17)16(24)25/h11-12H,2-10,17H2,1H3,(H,18,23)(H,19,20)(H,21,22)(H,24,25)/t11-,12-/m0/s1 HXJDWCWJDCOHDG-RYUDHWBXSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Peptides (CHEMONTID:0000348) Oligopeptides (CHEMONTID:0004831) +0401_00495 C20H23N 4.678 CN(C)CCC=C1C2=CC=CC=C2CCC3=CC=CC=C31 InChI=1S/C20H23N/c1-21(2)15-7-12-20-18-10-5-3-8-16(18)13-14-17-9-4-6-11-19(17)20/h3-6,8-12H,7,13-15H2,1-2H3 KRMDCWKBEZIMAB-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Dibenzocycloheptenes (CHEMONTID:0000019) NA (NA) NA (NA) NA (NA) +0401_00496 C21H28O5 4.679 C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@H]2C(=O)C[C@]4([C@H]3CC[C@@]4(C(=O)CO)O)C InChI=1S/C21H28O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h9,14-15,18,22,26H,3-8,10-11H2,1-2H3/t14-,15-,18+,19-,20-,21-/m0/s1 MFYSYFVPBJMHGN-ZPOLXVRWSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Steroids and steroid derivatives (CHEMONTID:0000258) Hydroxysteroids (CHEMONTID:0001295) 21-hydroxysteroids (CHEMONTID:0003095) NA (NA) +0401_00497 C9H8O2 4.685 C1=CC=C(C=C1)/C=C/C(=O)O InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ WBYWAXJHAXSJNI-VOTSOKGWSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Cinnamic acids and derivatives (CHEMONTID:0000476) Cinnamic acids (CHEMONTID:0002504) NA (NA) NA (NA) +0401_00498 C12H13NO2 4.707 C1=CC=C2C(=C1)C(=CN2)CCCC(=O)O InChI=1S/C12H13NO2/c14-12(15)7-3-4-9-8-13-11-6-2-1-5-10(9)11/h1-2,5-6,8,13H,3-4,7H2,(H,14,15) JTEDVYBZBROSJT-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Indoles and derivatives (CHEMONTID:0000211) Indoles (CHEMONTID:0002497) 3-alkylindoles (CHEMONTID:0004196) NA (NA) +0401_00499 C5H8O3 4.71 CC(C)C(=O)C(=O)O InChI=1S/C5H8O3/c1-3(2)4(6)5(7)8/h3H,1-2H3,(H,7,8) QHKABHOOEWYVLI-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Keto acids and derivatives (CHEMONTID:0000389) Short-chain keto acids and derivatives (CHEMONTID:0001416) NA (NA) NA (NA) +0401_00500 C10H18O4 4.748 C(CCCCC(=O)O)CCCC(=O)O InChI=1S/C10H18O4/c11-9(12)7-5-3-1-2-4-6-8-10(13)14/h1-8H2,(H,11,12)(H,13,14) CXMXRPHRNRROMY-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Fatty Acyls (CHEMONTID:0003909) Fatty acids and conjugates (CHEMONTID:0000262) Medium-chain fatty acids (CHEMONTID:0003086) NA (NA) +0401_00501 C26H45NO6S 4.795 C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C InChI=1S/C26H45NO6S/c1-16(4-7-23(30)27-12-13-34(31,32)33)19-5-6-20-24-21(9-11-26(19,20)3)25(2)10-8-18(28)14-17(25)15-22(24)29/h16-22,24,28-29H,4-15H2,1-3H3,(H,27,30)(H,31,32,33)/t16-,17+,18-,19-,20+,21+,22+,24+,25+,26-/m1/s1 BHTRKEVKTKCXOH-LBSADWJPSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Steroids and steroid derivatives (CHEMONTID:0000258) Bile acids, alcohols and derivatives (CHEMONTID:0001445) Taurinated bile acids and derivatives (CHEMONTID:0001159) NA (NA) +0401_00502 C21H30O5 4.827 C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@H]2[C@H](C[C@]4([C@H]3CC[C@]4(C(=O)CO)O)C)O InChI=1S/C21H30O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h9,14-16,18,22,24,26H,3-8,10-11H2,1-2H3/t14-,15-,16-,18+,19-,20-,21+/m0/s1 JYGXADMDTFJGBT-CZFMHFDVSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Steroids and steroid derivatives (CHEMONTID:0000258) Hydroxysteroids (CHEMONTID:0001295) 21-hydroxysteroids (CHEMONTID:0003095) NA (NA) +0401_00503 C10H10O2 4.847 COC1=CC=CC=C1/C=C/C=O InChI=1S/C10H10O2/c1-12-10-7-3-2-5-9(10)6-4-8-11/h2-8H,1H3/b6-4+ KKVZAVRSVHUSPL-GQCTYLIASA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Cinnamaldehydes (CHEMONTID:0000029) NA (NA) NA (NA) NA (NA) +0401_00504 C10H20O3 4.878 C(CCCCC(=O)O)CCCCO InChI=1S/C10H20O3/c11-9-7-5-3-1-2-4-6-8-10(12)13/h11H,1-9H2,(H,12,13) YJCJVMMDTBEITC-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Hydroxy acids and derivatives (CHEMONTID:0000472) Medium-chain hydroxy acids and derivatives (CHEMONTID:0000299) NA (NA) NA (NA) +0401_00505 C14H16N2O2 4.883 CCOC(=O)C1=CN=CN1[C@H](C)C2=CC=CC=C2 InChI=1S/C14H16N2O2/c1-3-18-14(17)13-9-15-10-16(13)11(2)12-7-5-4-6-8-12/h4-11H,3H2,1-2H3/t11-/m1/s1 NPUKDXXFDDZOKR-LLVKDONJSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Azoles (CHEMONTID:0000436) Imidazoles (CHEMONTID:0000078) Substituted imidazoles (CHEMONTID:0002310) Carbonylimidazoles (CHEMONTID:0002529) +0401_00506 C12H18N2O3S 4.947 CCCCNC(=O)NS(=O)(=O)C1=CC=C(C=C1)C InChI=1S/C12H18N2O3S/c1-3-4-9-13-12(15)14-18(16,17)11-7-5-10(2)6-8-11/h5-8H,3-4,9H2,1-2H3,(H2,13,14,15) JLRGJRBPOGGCBT-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Benzenesulfonamides (CHEMONTID:0000031) NA (NA) NA (NA) +0401_00507 C21H26N2S2 4.992 CN1CCCCC1CCN2C3=CC=CC=C3SC4=C2C=C(C=C4)SC InChI=1S/C21H26N2S2/c1-22-13-6-5-7-16(22)12-14-23-18-8-3-4-9-20(18)25-21-11-10-17(24-2)15-19(21)23/h3-4,8-11,15-16H,5-7,12-14H2,1-2H3 KLBQZWRITKRQQV-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Benzothiazines (CHEMONTID:0000309) Phenothiazines (CHEMONTID:0000310) NA (NA) NA (NA) +0401_00508 C17H33NO4 5.002 CCCCCCCCCC(=O)OC(CC(=O)[O-])C[N+](C)(C)C InChI=1S/C17H33NO4/c1-5-6-7-8-9-10-11-12-17(21)22-15(13-16(19)20)14-18(2,3)4/h15H,5-14H2,1-4H3 LZOSYCMHQXPBFU-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Fatty Acyls (CHEMONTID:0003909) Fatty acid esters (CHEMONTID:0000324) Acyl carnitines (CHEMONTID:0001095) NA (NA) +0401_00509 C12H13NO2 5.014 CCOC(=O)CC1=CNC2=CC=CC=C21 InChI=1S/C12H13NO2/c1-2-15-12(14)7-9-8-13-11-6-4-3-5-10(9)11/h3-6,8,13H,2,7H2,1H3 HUDBDWIQSIGUDI-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Indoles and derivatives (CHEMONTID:0000211) Indolyl carboxylic acids and derivatives (CHEMONTID:0001290) Indole-3-acetic acid derivatives (CHEMONTID:0001252) NA (NA) +0401_00510 C8H16O3 5.024 CCCCCCC(C(=O)O)O InChI=1S/C8H16O3/c1-2-3-4-5-6-7(9)8(10)11/h7,9H,2-6H2,1H3,(H,10,11) JKRDADVRIYVCCY-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Fatty Acyls (CHEMONTID:0003909) Fatty acids and conjugates (CHEMONTID:0000262) Medium-chain fatty acids (CHEMONTID:0003086) NA (NA) +0401_00511 C10H19NO3 5.05 CCCCCCCC(=O)NCC(=O)O InChI=1S/C10H19NO3/c1-2-3-4-5-6-7-9(12)11-8-10(13)14/h2-8H2,1H3,(H,11,12)(H,13,14) SAVLIIGUQOSOEP-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0401_00512 C10H12O2 5.062 CCC(C1=CC=CC=C1)C(=O)O InChI=1S/C10H12O2/c1-2-9(10(11)12)8-6-4-3-5-7-8/h3-7,9H,2H2,1H3,(H,11,12) OFJWFSNDPCAWDK-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Phenylpropanes (CHEMONTID:0002811) NA (NA) NA (NA) +0401_00513 C10H12O3 5.083 CCCOC(=O)C1=CC=C(C=C1)O InChI=1S/C10H12O3/c1-2-7-13-10(12)8-3-5-9(11)6-4-8/h3-6,11H,2,7H2,1H3 QELSKZZBTMNZEB-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Benzoic acids and derivatives (CHEMONTID:0000176) Benzoic acid esters (CHEMONTID:0001350) p-Hydroxybenzoic acid esters (CHEMONTID:0004701) +0401_00514 C17H18N2O6 5.101 CC1=C(C(C(=C(N1)C)C(=O)OC)C2=CC=CC=C2[N+](=O)[O-])C(=O)OC InChI=1S/C17H18N2O6/c1-9-13(16(20)24-3)15(14(10(2)18-9)17(21)25-4)11-7-5-6-8-12(11)19(22)23/h5-8,15,18H,1-4H3 HYIMSNHJOBLJNT-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Pyridines and derivatives (CHEMONTID:0000089) Hydropyridines (CHEMONTID:0002224) Dihydropyridines (CHEMONTID:0000367) Dihydropyridinecarboxylic acids and derivatives (CHEMONTID:0001562) +0401_00515 C21H30O4 5.111 C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@H]2[C@H](C[C@]4([C@H]3CC[C@@H]4C(=O)CO)C)O InChI=1S/C21H30O4/c1-20-8-7-13(23)9-12(20)3-4-14-15-5-6-16(18(25)11-22)21(15,2)10-17(24)19(14)20/h9,14-17,19,22,24H,3-8,10-11H2,1-2H3/t14-,15-,16+,17-,19+,20-,21-/m0/s1 OMFXVFTZEKFJBZ-HJTSIMOOSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Steroids and steroid derivatives (CHEMONTID:0000258) Hydroxysteroids (CHEMONTID:0001295) 21-hydroxysteroids (CHEMONTID:0003095) NA (NA) +0401_00516 C21H30O4 5.111 C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CC[C@@]4(C(=O)CO)O)C InChI=1S/C21H30O4/c1-19-8-5-14(23)11-13(19)3-4-15-16(19)6-9-20(2)17(15)7-10-21(20,25)18(24)12-22/h11,15-17,22,25H,3-10,12H2,1-2H3/t15-,16+,17+,19+,20+,21+/m1/s1 WHBHBVVOGNECLV-OBQKJFGGSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Steroids and steroid derivatives (CHEMONTID:0000258) Hydroxysteroids (CHEMONTID:0001295) 21-hydroxysteroids (CHEMONTID:0003095) NA (NA) +0401_00517 C23H32O6 5.113 CC(=O)OCC(=O)[C@]1(CC[C@@H]2[C@@]1(C[C@@H]([C@H]3[C@H]2CCC4=CC(=O)CC[C@]34C)O)C)O InChI=1S/C23H32O6/c1-13(24)29-12-19(27)23(28)9-7-17-16-5-4-14-10-15(25)6-8-21(14,2)20(16)18(26)11-22(17,23)3/h10,16-18,20,26,28H,4-9,11-12H2,1-3H3/t16-,17-,18-,20+,21-,22-,23-/m0/s1 ALEXXDVDDISNDU-JZYPGELDSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Steroids and steroid derivatives (CHEMONTID:0000258) Pregnane steroids (CHEMONTID:0003569) Gluco/mineralocorticoids, progestogins and derivatives (CHEMONTID:0001468) NA (NA) +0401_00518 C8H8O3 5.125 CC1=C(C(=CC=C1)C(=O)O)O InChI=1S/C8H8O3/c1-5-3-2-4-6(7(5)9)8(10)11/h2-4,9H,1H3,(H,10,11) WHSXTWFYRGOBGO-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Benzoic acids and derivatives (CHEMONTID:0000176) Hydroxybenzoic acid derivatives (CHEMONTID:0001248) Salicylic acid and derivatives (CHEMONTID:0000487) +0401_00519 C16H12O4 5.133 COC1=CC=C(C=C1)C2=COC3=C(C2=O)C=CC(=C3)O InChI=1S/C16H12O4/c1-19-12-5-2-10(3-6-12)14-9-20-15-8-11(17)4-7-13(15)16(14)18/h2-9,17H,1H3 HKQYGTCOTHHOMP-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Isoflavonoids (CHEMONTID:0002506) O-methylated isoflavonoids (CHEMONTID:0002586) 4'-O-methylated isoflavonoids (CHEMONTID:0002606) 4'-O-methylisoflavones (CHEMONTID:0002687) +0401_00520 C15H14O4 5.165 CC1=C(C2=CC=CC=C2C(=C1)OC(=O)C)OC(=O)C InChI=1S/C15H14O4/c1-9-8-14(18-10(2)16)12-6-4-5-7-13(12)15(9)19-11(3)17/h4-8H,1-3H3 RYWSYCQQUDFMAU-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Naphthalenes (CHEMONTID:0000023) NA (NA) NA (NA) NA (NA) +0401_00521 C16H14O3 5.201 CC(C1=CC(=CC=C1)C(=O)C2=CC=CC=C2)C(=O)O InChI=1S/C16H14O3/c1-11(16(18)19)13-8-5-9-14(10-13)15(17)12-6-3-2-4-7-12/h2-11H,1H3,(H,18,19) DKYWVDODHFEZIM-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Benzophenones (CHEMONTID:0000120) NA (NA) NA (NA) +0401_00522 C24H40O5 5.223 C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2[C@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)O)C InChI=1S/C24H40O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-20,22,25-27H,4-12H2,1-3H3,(H,28,29)/t13-,14+,15-,16-,17+,18+,19+,20+,22+,23+,24-/m1/s1 BHQCQFFYRZLCQQ-UTLSPDKDSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Steroids and steroid derivatives (CHEMONTID:0000258) Bile acids, alcohols and derivatives (CHEMONTID:0001445) Hydroxy bile acids, alcohols and derivatives (CHEMONTID:0002194) Trihydroxy bile acids, alcohols and derivatives (CHEMONTID:0001104) +0401_00523 C26H29NO 5.234 CC/C(=C(\C1=CC=CC=C1)/C2=CC=C(C=C2)OCCN(C)C)/C3=CC=CC=C3 InChI=1S/C26H29NO/c1-4-25(21-11-7-5-8-12-21)26(22-13-9-6-10-14-22)23-15-17-24(18-16-23)28-20-19-27(2)3/h5-18H,4,19-20H2,1-3H3/b26-25- NKANXQFJJICGDU-QPLCGJKRSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Stilbenes (CHEMONTID:0000253) NA (NA) NA (NA) NA (NA) +0401_00524 C19H37NO4 5.245 CCCCCCCCCCCC(=O)O[C@H](CC(=O)[O-])C[N+](C)(C)C InChI=1S/C19H37NO4/c1-5-6-7-8-9-10-11-12-13-14-19(23)24-17(15-18(21)22)16-20(2,3)4/h17H,5-16H2,1-4H3/t17-/m1/s1 FUJLYHJROOYKRA-QGZVFWFLSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Fatty Acyls (CHEMONTID:0003909) Fatty acid esters (CHEMONTID:0000324) Acyl carnitines (CHEMONTID:0001095) NA (NA) +0401_00525 C11H14O2 5.273 C1=CC=C(C=C1)CCCCC(=O)O InChI=1S/C11H14O2/c12-11(13)9-5-4-8-10-6-2-1-3-7-10/h1-3,6-7H,4-5,8-9H2,(H,12,13) BYHDDXPKOZIZRV-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Fatty Acyls (CHEMONTID:0003909) Fatty acids and conjugates (CHEMONTID:0000262) Medium-chain fatty acids (CHEMONTID:0003086) NA (NA) +0401_00526 C18H39NO2 5.302 CCCCCCCCCCCCCCC[C@H]([C@H](CO)N)O InChI=1S/C18H39NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(21)17(19)16-20/h17-18,20-21H,2-16,19H2,1H3/t17-,18+/m0/s1 OTKJDMGTUTTYMP-ZWKOTPCHSA-N Organic compounds (CHEMONTID:0000000) Organic nitrogen compounds (CHEMONTID:0004707) Organonitrogen compounds (CHEMONTID:0000278) Amines (CHEMONTID:0002449) Alkanolamines (CHEMONTID:0002460) 1,2-aminoalcohols (CHEMONTID:0001897) +0401_00527 C12H24O3 5.303 C(CCCCCC(=O)O)CCCCCO InChI=1S/C12H24O3/c13-11-9-7-5-3-1-2-4-6-8-10-12(14)15/h13H,1-11H2,(H,14,15) ZDHCZVWCTKTBRY-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Hydroxy acids and derivatives (CHEMONTID:0000472) Medium-chain hydroxy acids and derivatives (CHEMONTID:0000299) NA (NA) NA (NA) +0401_00528 C24H29N5O3 5.319 CCCCC(=O)N(CC1=CC=C(C=C1)C2=CC=CC=C2C3=NNN=N3)[C@@H](C(C)C)C(=O)O InChI=1S/C24H29N5O3/c1-4-5-10-21(30)29(22(16(2)3)24(31)32)15-17-11-13-18(14-12-17)19-8-6-7-9-20(19)23-25-27-28-26-23/h6-9,11-14,16,22H,4-5,10,15H2,1-3H3,(H,31,32)(H,25,26,27,28)/t22-/m0/s1 ACWBQPMHZXGDFX-QFIPXVFZSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0401_00529 C22H28O3 5.323 C[C@]12CCC(=O)C=C1C=C[C@@H]3[C@@H]2CC[C@]4([C@H]3CC[C@@]45CCC(=O)O5)C InChI=1S/C22H28O3/c1-20-9-5-15(23)13-14(20)3-4-16-17(20)6-10-21(2)18(16)7-11-22(21)12-8-19(24)25-22/h3-4,13,16-18H,5-12H2,1-2H3/t16-,17+,18+,20+,21+,22-/m1/s1 UJVLDDZCTMKXJK-WNHSNXHDSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Steroids and steroid derivatives (CHEMONTID:0000258) Steroid lactones (CHEMONTID:0001125) NA (NA) NA (NA) +0401_00530 C36H38N4O8 5.334 CC1=C(C2=CC3=C(C(=C(N3)C=C4C(=C(C(=N4)C=C5C(=C(C(=N5)C=C1N2)C)CCC(=O)O)C)CCC(=O)O)C)CCC(=O)O)CCC(=O)O InChI=1S/C36H38N4O8/c1-17-21(5-9-33(41)42)29-14-27-19(3)22(6-10-34(43)44)30(39-27)15-28-20(4)24(8-12-36(47)48)32(40-28)16-31-23(7-11-35(45)46)18(2)26(38-31)13-25(17)37-29/h13-16,38,40H,5-12H2,1-4H3,(H,41,42)(H,43,44)(H,45,46)(H,47,48) XNBNKCLBGTWWSD-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Tetrapyrroles and derivatives (CHEMONTID:0001455) Porphyrins (CHEMONTID:0000212) NA (NA) NA (NA) +0401_00531 C8H16O2 5.344 CCCC(CCC)C(=O)O InChI=1S/C8H16O2/c1-3-5-7(6-4-2)8(9)10/h7H,3-6H2,1-2H3,(H,9,10) NIJJYAXOARWZEE-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Fatty Acyls (CHEMONTID:0003909) Fatty acids and conjugates (CHEMONTID:0000262) Branched fatty acids (CHEMONTID:0000338) Methyl-branched fatty acids (CHEMONTID:0003544) +0401_00532 C8H16O2 5.352777778 [2H]C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C(=O)O InChI=1S/C8H16O2/c1-2-3-4-5-6-7-8(9)10/h2-7H2,1H3,(H,9,10)/i1D3,2D2,3D2,4D2,5D2,6D2,7D2 WWZKQHOCKIZLMA-PMELWRBQSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Fatty Acyls (CHEMONTID:0003909) Fatty acids and conjugates (CHEMONTID:0000262) Medium-chain fatty acids (CHEMONTID:0003086) NA (NA) +0401_00533 C26H43NO6 5.394 C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)O)C InChI=1S/C26H43NO6/c1-14(4-7-22(31)27-13-23(32)33)17-5-6-18-24-19(12-21(30)26(17,18)3)25(2)9-8-16(28)10-15(25)11-20(24)29/h14-21,24,28-30H,4-13H2,1-3H3,(H,27,31)(H,32,33)/t14-,15+,16-,17-,18+,19+,20-,21+,24+,25+,26-/m1/s1 RFDAIACWWDREDC-FRVQLJSFSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Steroids and steroid derivatives (CHEMONTID:0000258) Bile acids, alcohols and derivatives (CHEMONTID:0001445) Glycinated bile acids and derivatives (CHEMONTID:0001124) NA (NA) diff --git a/processed_data/0401/0401_validation_qspr_outliers.tsv b/processed_data/0401/0401_validation_qspr_outliers.tsv new file mode 100644 index 000000000..4ae1b1722 --- /dev/null +++ b/processed_data/0401/0401_validation_qspr_outliers.tsv @@ -0,0 +1,23 @@ +id error +0401_00210 2.033230644804549 +0401_00215 1.3687561216572888 +0401_00218 1.5370687323447152 +0401_00219 1.2511274808618251 +0401_00259 1.154579914061416 +0401_00261 1.4960958584594564 +0401_00270 2.1317594625699243 +0401_00275 1.4419262600017775 +0401_00278 2.6400695377507324 +0401_00285 1.739848128696332 +0401_00290 1.686849135977905 +0401_00315 1.2866200627315263 +0401_00371 1.8768715685744013 +0401_00392 1.6534809556937675 +0401_00414 1.9856302016788916 +0401_00441 1.3672664962654317 +0401_00447 1.2661413803610775 +0401_00448 2.609366255002654 +0401_00487 1.6333427736281827 +0401_00494 1.777767586648066 +0401_00499 1.6096938955966489 +0401_00518 1.504107879598576 diff --git a/processed_data/0402/0402_descriptors_canonical_success.tsv b/processed_data/0402/0402_descriptors_canonical_success.tsv new file mode 100644 index 000000000..337dcd9ae --- /dev/null +++ b/processed_data/0402/0402_descriptors_canonical_success.tsv @@ -0,0 +1,537 @@ +id Wlambda1.unity Wlambda2.unity Wlambda3.unity Wnu1.unity Wnu2.unity Wgamma1.unity Wgamma2.unity Wgamma3.unity Weta1.unity Weta2.unity Weta3.unity WT.unity WA.unity WV.unity WK.unity WG.unity WD.unity BCUTw.1l BCUTw.1h BCUTc.1l BCUTc.1h BCUTp.1l BCUTp.1h Fsp3 XLogP MW LipinskiFailures nRotB MLogP nAtomP nAtomLC nB nBase nAtom nAromBond naAromAtom ALogP ALogp2 AMR nAcid nSmallRings nAromRings nRingBlocks nAromBlocks nRings3 nRings4 nRings5 nRings6 nRings7 nRings8 nRings9 tpsaEfficiency Zagreb WPATH WPOL WTPT.1 WTPT.2 WTPT.3 WTPT.4 WTPT.5 VAdjMat VABC TopoPSA topoShape geomShape PetitjeanNumber MDEC.11 MDEC.12 MDEC.13 MDEC.14 MDEC.22 MDEC.23 MDEC.24 MDEC.33 MDEC.34 MDEC.44 MDEO.11 MDEO.12 MDEO.22 MDEN.11 MDEN.12 MDEN.13 MDEN.22 MDEN.23 MDEN.33 khs.sLi khs.ssBe khs.ssssBe khs.ssBH khs.sssB khs.ssssB khs.sCH3 khs.dCH2 khs.ssCH2 khs.tCH khs.dsCH khs.aaCH khs.sssCH khs.ddC khs.tsC khs.dssC khs.aasC khs.aaaC khs.ssssC khs.sNH3 khs.sNH2 khs.ssNH2 khs.dNH khs.ssNH khs.aaNH khs.tN khs.sssNH khs.dsN khs.aaN khs.sssN khs.ddsN khs.aasN khs.ssssN khs.sOH khs.dO khs.ssO khs.aaO khs.sF khs.sSiH3 khs.ssSiH2 khs.sssSiH khs.ssssSi khs.sPH2 khs.ssPH khs.sssP khs.dsssP khs.sssssP khs.sSH khs.dS khs.ssS khs.aaS khs.dssS khs.ddssS khs.sCl khs.sGeH3 khs.ssGeH2 khs.sssGeH khs.ssssGe khs.sAsH2 khs.ssAsH khs.sssAs khs.sssdAs khs.sssssAs khs.sSeH khs.dSe khs.ssSe khs.aaSe khs.dssSe khs.ddssSe khs.sBr khs.sSnH3 khs.ssSnH2 khs.sssSnH khs.ssssSn khs.sI khs.sPbH3 khs.ssPbH2 khs.sssPbH khs.ssssPb Kier1 Kier2 Kier3 HybRatio fragC FMF ECCEN SP.0 SP.1 SP.2 SP.3 SP.4 SP.5 SP.6 SP.7 VP.0 VP.1 VP.2 VP.3 VP.4 VP.5 VP.6 VP.7 SPC.4 SPC.5 SPC.6 VPC.4 VPC.5 VPC.6 SC.3 SC.4 SC.5 SC.6 VC.3 VC.4 VC.5 VC.6 SCH.3 SCH.4 SCH.5 SCH.6 SCH.7 VCH.3 VCH.4 VCH.5 VCH.6 VCH.7 C1SP1 C2SP1 C1SP2 C2SP2 C3SP2 C1SP3 C2SP3 C3SP3 C4SP3 ATSp1 ATSp2 ATSp3 ATSp4 ATSp5 ATSm1 ATSm2 ATSm3 ATSm4 ATSm5 ATSc1 ATSc2 ATSc3 ATSc4 ATSc5 nHBDon nHBAcc PPSA.1 PPSA.2 PPSA.3 PNSA.1 PNSA.2 PNSA.3 DPSA.1 DPSA.2 DPSA.3 FPSA.1 FPSA.2 FPSA.3 FNSA.1 FNSA.2 FNSA.3 WPSA.1 WPSA.2 WPSA.3 WNSA.1 WNSA.2 WNSA.3 RPCG RNCG RPCS RNCS THSA TPSA RHSA RPSA bpol apol MOMI.X MOMI.Y MOMI.Z MOMI.XY MOMI.XZ MOMI.YZ MOMI.R LOBMAX LOBMIN GRAV.1 GRAV.2 GRAV.3 GRAVH.1 GRAVH.2 GRAVH.3 GRAV.4 GRAV.5 GRAV.6 +0402_00001 11.998999999999993 30.97893751353866 -0.31536742205584256 0.46569707537059546 2.7190585937499945 8.71326103949204 1 -11.406000000000002 660.0356369912573 4 12 -1.1799999999999997 5 10 36 0 54 0 0 -7.926 62.821476000000004 102.6258 12 1 0 1 0 0 0 0 1 0 0 0 0.6962371490835915 192 3300 51 68.76827772576067 1.9102299368266853 80.35113023613707 60.83801054542085 0 6.169925001442312 459.4200000000001 0.5 0.3333333333333333 0 0 0 0 0 0 0 9.125465128398087 0 0 23.113880376830096 22.38868905216559 4.0236922799991275 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 12 6 6 0 0 0 0 0 0 0 0 0 6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 34.02777777777778 11.238888888888889 13.08230452674897 1 1656.3 0.16666666666666666 546 28.706742302257034 15.570810086342819 20.571833565195952 8.388108005069983 7.964196758278454 7.8481311422712015 5.902820567805841 5.476551359150158 17.75658057798775 10.303994659606227 8.154253505833285 4.275247139386526 3.6296142233868802 2.8285745906525714 1.8959720797936916 1.244682741280962 6.1799924845999445 10.876313693797675 18.572584849632335 1.7820323277529244 2.9854491491916897 4.235743184254676 10.180457611606652 2.1213203435596424 0.33333333333333337 0 1.7293006952001242 0.13423121104280486 0.1111111111111111 0 0 0 0 0.037037037037037035 0.15713484026367722 0 0 0 0.037037037037037035 0.09072184232530289 0 0 0 0 0 0 6 0 0 982.873438956207 1217.8223428518659 1829.2486037518615 2064.2204287829586 2349.400345782713 88.48973965469305 96.43858958804111 101.33902674205328 84.55564900119904 138.7637715894127 2.6122215056003584 -2.2210100698478783 1.2351128257351531 0.5887177021891816 -1.3232517653165714 12 24 81.80172599999999 63.59027399999998 +0402_00002 11.993426471047409 30.974764614003014 -0.3859960310495222 0.45016450951285375 2.4780195725740435 9.901969515527071 0.5 -5.682999999999999 427.20155884614076 2 6 0.69 10 12 29 0 42 0 0 -4.4276 19.60364176 85.38970000000002 4 3 2 2 1 0 0 2 1 0 0 0 0.5829574994617703 148 1785 41 54.01424121317385 2.0005274523397722 47.700368723122565 25.876376911506057 15.35849586994878 5.857980995127573 248.93999999999997 0.8333333333333334 0.45454545454545453 0 0 0 0 0.5777570356662537 6.586065652550434 0 8.25020561791714 0 0 4.251978006925363 5.438156165721555 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54,57,64,67,89,120,129,132,134,139,153,163,168,244,245,256,266,302,309,319,337,347,369,374,405,412,422,461,481,486,506,508,524,532,555,582,588,615,626,631,638,662,669,680,692,693,719,720,743,763,783,785,791,792,796,797,860,868,876,887,889,919,936,954,968,974 +0402_00101 20,94,128,153,163,278,480,508,516,528,626,727,767,804,811,850,927,970 +0402_00102 20,94,107,153,196,207,326,390,508,515,531,576,626,708,727 +0402_00103 20,69,94,107,118,123,141,153,207,231,237,242,250,321,348,363,441,447,481,508,540,626,635,727,735,803,915,923,949 +0402_00104 20,35,36,43,82,86,89,110,114,146,153,166,236,298,324,347,369,432,461,481,508,555,607,609,626,647,687,698,719,785,791,830,894,905,917,936,974 +0402_00105 15,20,26,88,89,94,171,213,279,318,490,508,570,599,600,626,675,719,727,819,822,836,855,936 +0402_00106 20,29,94,100,107,134,154,207,224,226,251,350,353,369,381,390,476,487,508,515,523,550,626,627,640,647,727,866,923,968 +0402_00107 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20,54,57,65,70,84,89,134,138,139,153,163,165,210,245,256,267,269,300,302,347,364,369,374,402,405,412,430,445,452,460,461,465,481,492,508,523,524,540,555,560,596,600,615,626,638,657,680,692,700,716,718,719,763,765,785,791,833,846,877,887,911,919,928,932,936,948,952,954,965,968,974,976,994 +0402_00112 15,19,54,56,57,65,79,89,122,134,139,150,153,161,172,269,300,318,319,347,349,361,364,405,422,436,445,446,452,461,475,481,486,492,508,524,525,555,558,566,580,588,600,625,626,629,672,678,690,692,728,755,760,763,783,784,787,791,836,850,887,900,920,930,936,954,960,964,968,974,975,1019 +0402_00113 15,20,89,94,134,216,218,223,240,245,289,317,321,401,456,508,513,527,540,604,626,727,743,833,836,936,953,968,1009 +0402_00114 20,94,99,153,174,270,341,360,480,481,504,508,516,530,539,541,554,626,727,752,857,986 +0402_00115 20,94,107,118,141,153,207,231,250,298,441,481,508,515,626,635,679,727,778 +0402_00116 20,33,63,77,94,95,128,153,270,366,439,480,481,501,508,516,626,649,727,871,927,1019 +0402_00117 20,94,107,205,207,390,508,626,727,802,909,948 +0402_00118 4,6,15,20,26,89,94,140,150,153,178,185,207,216,223,250,263,326,390,395,461,474,486,492,508,516,570,576,587,626,632,704,720,727,757,762,770,819,829,836,837,855,874,896,936,946,948,960,1016,1023 +0402_00119 20,94,107,118,141,153,175,186,207,387,481,508,626,635,727,967,1006 +0402_00120 20,21,94,107,118,120,141,153,207,231,250,291,313,347,402,430,475,480,481,485,508,530,544,545,626,635,640,727,752,797,850,950,1019,1022 +0402_00121 20,94,107,153,196,207,231,326,348,390,508,531,626,629,666,727,781,1022 +0402_00122 20,94,107,205,207,390,508,626,727,802,909,948 +0402_00123 20,76,94,107,141,153,207,306,326,390,406,481,508,538,544,576,626,697,704,726,727,796,865,874,959,992 +0402_00124 20,83,94,107,118,141,153,207,341,353,440,481,508,511,626,634,635,727 +0402_00125 20,34,45,94,107,118,141,146,153,197,207,231,236,250,481,485,508,522,626,635,644,675,727,875,889,898,918,948 +0402_00126 45,77,92,139,146,153,236,413,481,508,609,626,913 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20,94,107,141,207,335,481,508,626,727,802,867,948 +0402_00140 15,20,22,32,89,94,329,438,474,508,590,613,626,662,677,727,776,818,936,944,964 +0402_00141 15,20,35,58,89,94,179,364,454,456,508,600,626,677,727,742,772,818,863,934,936 +0402_00142 20,94,128,153,480,508,516,626,727,802,897,909,927,948,998 +0402_00143 15,20,26,94,131,222,481,508,570,608,626,727,985 +0402_00144 20,77,94,107,118,141,146,153,207,210,231,250,301,390,481,491,508,626,635,637,726,727,779,849,859,1020 +0402_00145 20,94,128,153,270,272,480,508,516,626,641,724,727,762,871,927,948,960 +0402_00146 54,57,84,138,142,153,207,267,292,320,326,347,390,422,429,430,474,508,540,576,600,626,700,718,734,763,779,833,845,877,911,919,921,932,948,954,955,994 +0402_00147 22,36,73,89,153,311,326,327,330,366,369,461,495,562,626,637,647,671,719,786,791,936,959,974 +0402_00148 20,94,107,141,207,390,406,423,481,508,544,563,621,626,727,802,948 +0402_00149 22,36,73,89,153,311,326,327,330,366,369,461,495,562,626,637,647,671,719,786,791,936,959,974 +0402_00150 20,77,94,107,118,141,153,207,231,250,436,441,481,483,487,508,626,635,679,727,778,877,913 +0402_00151 15,20,22,32,89,94,329,438,474,508,590,613,626,662,677,727,776,818,936,944,964 +0402_00152 15,20,89,94,106,134,163,201,245,264,474,508,527,554,584,590,626,662,677,727,772,1022 +0402_00153 54,57,84,138,142,153,207,267,292,320,326,347,390,422,429,430,474,508,540,576,600,626,700,718,734,763,779,833,845,877,911,919,921,932,948,954,955,994 +0402_00154 20,77,94,107,118,141,153,207,231,250,436,441,481,483,487,508,626,635,679,727,778,877,913 +0402_00155 22,36,73,89,153,311,326,327,330,366,369,461,495,562,626,637,647,671,719,786,791,936,959,974 +0402_00156 22,36,73,89,153,311,326,327,330,366,369,461,495,562,626,637,647,671,719,786,791,936,959,974 +0402_00157 15,20,89,94,106,134,163,201,245,264,474,508,527,554,584,590,626,662,677,727,772,1022 +0402_00158 153,207,326,390,538,576,626,697,704,726,874,992,997 +0402_00159 20,77,94,107,118,141,153,185,207,225,231,250,424,436,441,458,481,508,626,635,679,727,778,913,916 +0402_00160 20,47,51,67,71,94,134,169,213,226,265,353,454,456,481,508,515,519,550,626,635,640,727,887,897,954,968,998 +0402_00161 20,51,94,107,118,141,153,174,207,231,250,270,341,360,441,481,504,508,516,552,558,626,635,636,643,679,727,778,789,986 +0402_00162 22,36,73,89,153,311,326,327,330,366,369,461,495,562,626,637,647,671,719,786,791,936,959,974 +0402_00163 20,94,134,169,211,226,266,353,369,381,454,456,476,477,508,515,550,626,635,640,727,897,968,998 +0402_00164 20,94,107,153,176,207,326,508,541,576,626,677,727,802,942,948 +0402_00165 5,15,23,30,89,158,314,461,577,579,626,647,711,719,782,836,887,918,936,959,993 +0402_00166 20,39,47,55,89,134,151,245,264,276,341,481,492,506,508,516,600,662,677,727,761,767,782,836,874,886,981,986 +0402_00167 153,207,326,390,538,576,626,697,704,726,874,992,997 +0402_00168 20,94,153,156,259,261,268,313,341,480,481,508,626,651,659,727,756,862 +0402_00169 36,82,89,110,153,166,240,311,324,326,327,330,369,461,481,626,647,671,687,698,719,791,830,894,936,974,1008 +0402_00170 5,15,26,52,89,139,153,198,212,263,280,326,414,452,461,468,478,626,677,710,711,719,823,828,836,855,883,936,954 +0402_00171 20,138,146,153,320,387,423,508,530,575,606,700,718,727,778,833,859,919,924,932,944,948 +0402_00172 69,153,207,326,390,495,538,576,626,697,704,874,892 +0402_00173 20,94,134,153,207,213,277,390,480,508,511,626,661,727,802,948 +0402_00174 20,94,126,144,172,214,305,481,508,626,727,948,977 +0402_00175 69,153,207,326,390,495,538,576,626,697,704,874,892 +0402_00176 20,94,107,118,141,153,207,254,481,508,527,626,635,727,948,994,1006 +0402_00177 20,77,94,107,153,207,481,508,541,590,626,677,727,802,849,929,948 +0402_00178 22,36,73,89,153,311,326,327,330,366,369,461,495,562,626,637,647,671,719,786,791,936,959,974 +0402_00179 15,20,89,94,106,134,163,201,245,264,474,508,527,554,584,590,626,662,677,727,772,1022 +0402_00180 20,138,153,232,324,387,508,575,700,727,777,833,919,948,982 +0402_00181 69,153,207,326,390,495,538,576,626,697,704,874,892 +0402_00182 5,15,23,30,89,158,314,461,577,579,626,647,711,719,782,836,887,918,936,959,993 +0402_00183 20,31,86,94,134,137,223,245,351,456,489,506,508,513,626,662,672,727,731,766,866,928,930,968,971,981,997 +0402_00184 2,3,17,20,94,95,134,169,227,295,298,449,456,458,481,508,515,560,626,640,676,716,727,887,897,968 +0402_00185 20,77,93,94,153,262,424,436,480,481,497,508,530,626,727,752,778,803,913,976 +0402_00186 15,54,57,89,122,134,139,153,155,161,167,169,236,245,266,277,347,434,446,452,461,506,508,524,555,569,582,584,588,612,626,657,662,692,693,743,763,766,784,791,805,806,836,850,920,930,936,952,954,964,968,974,1019 +0402_00187 20,153,203,207,259,325,326,390,397,507,508,538,576,626,665,697,704,727,842,844,874,898,936,969 +0402_00188 20,29,88,94,117,134,153,195,245,334,387,395,405,479,480,508,522,626,662,727,787,938,968 +0402_00189 20,83,94,107,134,141,180,207,252,270,350,481,508,550,611,620,626,640,647,676,727,733,947,968,975,984,991 +0402_00190 22,36,73,89,98,153,168,170,216,227,240,260,311,326,327,330,346,347,369,435,439,458,461,467,495,562,576,608,626,647,651,660,719,727,787,791,804,883,936,959,974,1014 +0402_00191 6,20,94,108,134,146,194,245,289,420,436,443,452,456,479,498,508,523,626,662,727,731,766,799,896,968 +0402_00192 22,36,73,89,153,311,326,327,330,366,369,461,495,562,626,637,647,671,719,786,791,936,959,974 +0402_00193 20,94,144,153,480,508,550,596,603,626,670,727,847,948,997 +0402_00194 54,89,114,117,134,150,153,207,245,250,258,326,390,461,506,508,534,555,574,576,604,626,670,719,782,878,886,906,936 +0402_00195 6,20,94,107,134,207,251,270,300,350,390,508,523,550,620,626,640,647,676,727,733,758,866,947,968,981 +0402_00196 5,15,23,30,89,158,314,461,577,579,626,647,711,719,782,836,887,918,936,959,993 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20,77,94,107,153,196,207,254,390,508,531,626,662,727,948,994 +0402_00214 15,20,77,89,94,153,160,202,364,454,481,508,626,677,727,742,772,819,822,846,862,863,934,993 +0402_00215 20,93,94,107,118,141,153,207,231,250,259,261,341,441,481,490,508,626,635,642,657,659,679,698,704,727,756,778,833,915 +0402_00216 10,11,14,20,26,38,64,88,93,94,107,113,134,136,141,152,153,159,199,203,207,231,245,247,261,274,289,297,306,310,321,349,357,374,383,393,405,410,426,461,475,480,481,506,508,511,512,516,518,530,550,580,582,593,602,606,613,615,625,626,635,662,673,676,727,739,752,789,821,860,866,879,887,889,893,897,943,960,968,1017 +0402_00217 22,36,73,89,98,153,168,170,216,227,240,260,311,326,327,330,346,347,369,435,439,458,461,467,495,562,576,608,626,647,651,660,719,727,787,791,804,883,936,959,974,1014 +0402_00218 20,29,94,100,106,107,134,167,207,251,292,390,474,487,508,515,523,527,550,586,623,626,627,640,647,676,727,781,792,866,968 +0402_00219 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134,153,245,326,368,372,420,454,479,506,508,582,592,626,660,662,727,771,786,812,837,881,896,937,956,968,981 +0402_00232 15,20,22,32,89,94,329,438,474,508,590,613,626,662,677,727,776,818,936,944,964 +0402_00233 22,36,73,89,98,153,168,170,216,227,240,260,311,326,327,330,346,347,369,435,439,458,461,467,495,562,576,608,626,647,651,660,719,727,787,791,804,883,936,959,974,1014 +0402_00234 20,94,107,153,206,207,254,326,445,508,576,626,671,727,744,832,948,994 +0402_00235 13,20,94,144,153,216,240,305,357,373,413,508,626,727,948,977,994 +0402_00236 5,15,26,52,89,139,153,198,212,263,280,326,414,452,461,468,478,626,677,710,711,719,823,828,836,855,883,936,954 +0402_00237 20,89,99,134,153,155,199,232,270,275,288,310,311,319,326,327,330,341,369,374,405,422,432,436,461,470,481,492,508,524,614,622,626,671,680,719,727,773,791,894,919,936,948,968,974 +0402_00238 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20,36,89,153,178,192,257,263,311,326,327,330,369,376,451,461,474,492,508,516,534,545,626,647,671,687,719,727,762,791,936,948,960,974 +0402_00255 15,54,89,117,134,137,150,207,219,245,250,278,357,390,461,508,534,602,604,626,656,670,684,719,782,850,906,936,951 +0402_00256 20,29,94,134,169,298,454,456,487,508,515,550,586,596,619,626,640,676,727,781,792,897,898,968,1011 +0402_00257 20,94,119,134,272,423,452,456,461,467,508,626,727,731,735,799,950,968 +0402_00258 26,41,73,89,139,153,170,198,263,266,311,326,327,330,336,339,346,347,369,392,414,435,461,474,505,547,555,562,579,613,626,645,660,667,707,719,732,734,787,791,829,855,883,929,936,974,994 +0402_00259 20,94,129,134,169,456,508,550,620,626,635,640,676,727,733,897,947,966,968,1002 +0402_00260 20,36,89,153,178,192,257,263,311,326,327,330,369,376,451,461,474,492,508,516,534,545,626,647,671,687,719,727,762,791,936,948,960,974 +0402_00261 20,77,88,94,107,117,122,134,153,195,207,281,285,310,338,366,387,389,395,405,479,481,508,516,530,551,602,626,662,668,673,727,739,757,787,866,913,938,965,968,989,999 +0402_00262 5,15,19,20,44,54,56,57,65,89,124,134,139,153,163,165,172,192,194,200,240,256,269,300,302,319,340,341,347,364,369,374,405,412,422,432,436,461,464,465,475,479,481,486,492,508,509,524,525,531,539,555,558,566,580,600,603,625,626,629,633,638,655,657,678,680,687,690,692,707,719,723,727,728,733,755,763,783,785,791,793,810,842,847,887,900,905,918,919,936,954,959,960,968,974,975 +0402_00263 89,93,134,150,153,242,245,288,311,326,330,360,369,461,508,534,604,626,657,658,663,670,719,791,892,906,936,953 +0402_00264 15,54,57,89,122,134,139,153,161,173,185,220,245,266,340,347,370,379,446,452,461,506,508,524,533,538,555,569,575,580,582,584,588,626,649,662,671,675,692,693,743,763,784,791,806,836,841,850,918,920,930,936,948,954,964,968,974,1019 +0402_00265 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20,52,72,91,94,107,118,134,138,141,153,182,207,226,270,281,304,353,417,453,474,481,508,515,550,626,635,640,657,697,710,727,753,766,773,808,819,937,968,971,989 +0402_00291 89,96,103,132,134,135,139,153,163,164,184,199,207,223,245,307,311,319,326,327,330,337,368,369,374,405,422,461,506,508,524,582,585,592,626,631,638,662,680,696,698,719,727,783,791,867,919,936,943,968,974,981,990,1007 +0402_00292 20,94,107,118,141,153,188,207,214,231,250,363,396,447,481,508,626,635,727,881,915,948,949,992,1015 +0402_00293 15,20,32,89,94,123,139,233,237,276,404,427,451,473,474,508,590,614,626,662,677,727,770,772 +0402_00294 20,94,107,153,167,186,207,226,289,387,479,508,516,602,626,673,727,739,762,797,948,960,1006 +0402_00295 134,169,189,245,251,390,403,452,479,506,508,662,663,675,766,837,968,981,997 +0402_00296 20,47,74,94,96,134,392,405,437,456,487,508,550,580,585,605,626,670,681,727,839,855,968 +0402_00297 20,75,94,106,144,153,298,373,480,508,545,626,727,767,948,977 +0402_00298 20,21,94,134,141,148,177,188,226,268,304,353,369,371,381,430,469,476,508,510,515,550,551,598,626,640,712,727,735,825,850,968 +0402_00299 20,138,153,197,207,301,387,390,434,508,511,526,575,626,627,700,707,727,754,779,831,833,919,932,948 +0402_00300 20,81,94,116,134,169,170,272,385,393,405,456,487,508,550,585,619,626,725,727,897,898,922,968,1000 +0402_00301 20,44,54,57,67,71,77,89,123,125,132,134,137,139,153,163,165,168,235,244,245,256,269,300,302,317,319,341,347,357,361,364,369,374,392,396,405,412,422,432,436,461,475,479,480,481,486,487,492,508,524,543,544,550,555,582,599,600,603,612,614,626,627,631,638,662,680,689,692,699,704,719,720,725,727,763,783,785,787,791,797,810,831,836,843,866,871,881,897,898,899,900,918,919,936,948,954,963,968,974 +0402_00302 20,94,107,118,141,153,188,207,214,231,250,363,396,447,481,508,626,635,727,881,915,948,949,992,1015 +0402_00303 88,117,134,141,153,173,180,195,207,266,326,365,387,395,405,423,479,481,557,576,626,662,787,866,867,968,989 +0402_00304 20,77,118,153,270,272,360,364,424,436,480,481,508,516,630,632,633,643,727,762,778,913,948,960 +0402_00305 20,94,113,134,153,231,270,281,353,481,492,508,512,522,549,550,591,620,626,640,676,702,719,727,733,947,968,970 +0402_00306 13,20,94,144,153,266,305,318,373,434,508,568,626,727,948,994 +0402_00307 15,19,54,56,57,65,89,122,134,139,153,161,172,266,318,319,347,349,361,405,422,436,445,446,452,461,481,486,508,524,525,555,558,566,580,584,588,625,626,629,678,690,692,693,728,743,755,760,763,783,784,791,836,850,887,920,930,936,954,960,964,968,974,975,1019 +0402_00308 20,52,72,94,107,118,134,141,153,182,207,270,281,424,481,508,550,558,620,626,635,640,676,697,727,733,819,947,968,970,989 +0402_00309 20,52,72,94,107,118,134,141,153,182,207,270,281,424,481,508,550,558,620,626,635,640,676,697,727,733,819,947,968,970,989 +0402_00310 65,70,89,134,139,153,163,199,207,245,311,326,327,330,369,374,405,452,460,461,465,481,508,523,524,560,596,615,626,638,657,680,716,719,765,791,833,887,919,928,936,952,968,974,976 +0402_00311 20,27,29,75,94,134,153,226,235,241,334,353,423,469,480,508,515,522,534,550,626,640,665,676,718,719,727,758,777,947,968 +0402_00312 20,32,94,107,153,188,196,207,211,231,320,363,390,508,531,626,635,727,881,915,948,992,1015,1022 +0402_00313 20,35,94,107,134,153,196,207,208,270,281,390,508,531,550,558,613,620,626,640,676,678,727,733,819,947,968,970,976,989 +0402_00314 20,68,94,134,153,211,283,296,322,328,342,353,456,487,508,534,546,550,626,640,727,781,791,849,928,968 +0402_00315 38,48,64,88,103,134,245,274,289,394,405,424,449,481,506,508,511,580,582,585,605,609,615,617,640,662,726,821,860,866,887,889,937,943,968 +0402_00316 4,20,47,94,133,134,169,236,284,328,347,456,458,508,515,549,626,640,705,727,778,800,822,856,897,948,968 +0402_00317 6,20,94,96,107,134,145,167,207,251,390,421,487,508,523,550,601,626,647,727,758,772,866,930,968 +0402_00318 20,94,315,449,508,626,692,719,727,755,762,850,916,930,948 +0402_00319 35,83,134,173,220,245,248,317,374,385,405,421,422,481,506,508,557,622,662,668,686,738,887,948,958,968 +0402_00320 20,29,68,94,134,170,181,226,352,353,456,489,496,508,515,550,626,635,640,657,665,676,727,928,947,968 +0402_00321 15,20,36,48,94,134,170,225,245,272,283,317,353,387,420,442,456,484,487,506,508,513,550,591,626,634,640,654,662,672,727,731,781,806,828,866,893,899,901,968,972 +0402_00322 20,81,94,116,128,134,153,170,197,206,256,270,272,359,374,382,385,393,405,425,445,480,487,508,516,550,585,626,680,725,727,871,897,898,922,927,968 +0402_00323 20,39,49,94,107,118,141,153,207,297,481,508,527,626,635,727,802,852,948,949 +0402_00324 32,89,130,134,139,153,163,167,169,199,207,236,245,277,311,326,327,330,369,374,391,434,452,461,506,508,524,569,626,638,657,662,680,719,766,791,806,810,919,936,952,968,974 +0402_00325 20,52,94,107,141,153,207,236,254,406,454,465,481,508,544,626,727,802,868,948,994 +0402_00326 25,96,134,146,188,211,236,265,315,481,487,492,505,508,545,550,551,609,626,699,734,873,887,968 +0402_00327 20,39,49,94,107,118,141,153,207,297,481,508,527,626,635,727,802,852,948,949 +0402_00328 20,94,144,145,153,198,207,270,313,326,353,360,390,434,480,493,503,508,516,529,530,535,541,554,626,669,681,727,752,766,857,886,917,948,977 +0402_00329 20,67,94,119,128,134,153,256,270,295,359,374,461,480,485,508,516,529,552,589,626,654,717,727,739,804,871,927,968,1008 +0402_00330 20,29,50,94,134,153,248,334,354,372,383,479,480,508,515,522,541,550,621,626,640,654,662,676,684,692,727,762,778,797,812,833,849,887,893,896,947,953,968,974 +0402_00331 15,42,89,122,134,139,153,199,228,245,311,326,330,405,452,460,461,465,481,508,523,524,560,596,615,626,632,657,716,765,776,782,791,833,836,850,887,920,928,930,936,952,964,968,974,1019 +0402_00332 20,62,93,94,96,107,134,141,145,153,207,210,230,251,270,310,352,421,427,459,480,481,487,498,508,511,516,550,558,588,602,626,635,667,673,727,732,739,840,842,917,952,968,989 +0402_00333 20,37,62,94,96,134,145,153,270,295,334,421,480,487,508,522,550,588,626,702,727,901,968 +0402_00334 20,56,94,107,153,188,207,231,250,278,363,387,480,508,516,523,602,626,673,709,723,727,811,850,881,915,948,992,995,996,1015 +0402_00335 20,31,68,94,96,134,211,265,315,387,442,456,481,487,508,550,626,699,727,887,928,941,968,992 +0402_00336 20,52,94,107,141,153,207,236,254,406,454,465,481,508,544,626,727,802,868,948,994 +0402_00337 20,34,89,134,139,153,163,199,207,219,311,319,321,326,327,330,341,342,369,374,384,405,422,432,461,481,508,524,567,578,626,638,652,665,680,711,719,727,783,791,842,887,919,936,968,974 +0402_00338 32,102,134,153,220,221,234,264,278,326,328,349,357,387,393,405,420,499,503,508,580,605,614,626,640,708,719,734,850,906,918,948,968 +0402_00339 20,62,94,107,118,141,153,207,231,250,335,441,481,494,508,626,635,679,727,778,826,948,994,1017 +0402_00340 8,9,134,180,215,220,245,409,461,473,502,508,513,563,662,714,733,746,766,789,830,922,948,965,967,968 +0402_00341 20,29,94,134,153,203,268,270,334,432,455,480,487,508,515,522,550,586,588,626,640,674,676,727,781,792,822,857,968 +0402_00342 41,65,69,88,134,245,262,328,396,407,479,506,508,524,583,585,603,662,679,686,754,773,784,806,937,940,948,969 +0402_00343 73,89,134,147,153,170,220,260,296,311,326,327,330,346,347,369,435,461,473,550,562,597,620,626,628,640,660,676,719,724,733,787,791,800,812,882,902,927,936,947,968,974 +0402_00344 85,134,268,317,366,385,393,405,408,422,479,486,511,580,581,662,691,741,772,787,796,797,905,968,994 +0402_00345 4,15,32,64,67,89,120,129,132,134,139,146,163,168,238,244,245,252,269,288,309,319,326,337,369,383,405,422,461,481,486,506,508,524,525,532,539,540,582,598,615,626,631,634,662,669,701,711,719,783,792,797,815,816,860,868,876,887,889,905,908,919,936,952,968,974,979,1009 +0402_00346 15,89,122,134,139,153,155,167,169,199,236,245,277,311,326,330,434,452,461,506,508,524,569,582,612,626,632,657,662,766,782,791,805,806,836,850,920,930,936,952,964,968,974,1019 +0402_00347 4,57,77,127,134,153,201,207,226,259,286,291,305,308,347,350,353,390,481,515,549,550,619,626,640,647,666,705,778,787,814,849,858,948,968,991 +0402_00348 4,20,71,94,134,153,175,201,203,226,270,278,281,334,347,353,394,408,432,480,508,515,522,549,550,626,640,666,705,706,727,778,858,948,968 +0402_00349 20,29,50,52,64,94,107,118,134,141,153,207,322,354,372,383,479,481,506,508,515,522,541,550,626,635,640,654,662,676,727,762,778,797,812,833,849,893,896,921,947,951,968,974,989 +0402_00350 67,77,89,132,134,137,139,153,163,168,199,207,244,245,311,317,319,326,327,330,369,374,405,422,436,461,479,486,508,524,544,582,614,626,631,638,662,680,699,704,719,720,783,787,791,797,831,836,866,919,936,963,968,974 +0402_00351 20,29,94,128,134,153,206,256,270,298,359,374,436,445,480,485,487,508,515,516,550,586,626,640,676,708,727,781,792,864,871,897,898,927,968,1011 +0402_00352 78,134,151,223,238,243,245,266,274,311,321,404,506,508,510,516,524,585,603,657,662,686,696,754,859,867,923,933,948,981,984 +0402_00353 73,134,153,283,328,353,487,521,546,550,592,626,640,781,968 +0402_00354 15,47,89,134,226,245,260,294,467,506,508,604,662,675,709,723,776,779,789,836,874,948,981,1020 +0402_00355 14,119,134,220,245,298,424,449,454,479,506,508,575,582,649,662,727,837,896,937,948,968,981 +0402_00356 15,44,102,134,151,152,153,182,195,220,234,264,326,328,387,393,405,420,475,580,596,605,626,640,708,719,746,920,948,968 +0402_00357 20,77,94,153,299,391,424,436,480,481,497,508,530,556,626,662,727,752,778,803,864,913,918,976 +0402_00358 134,409,550,620,626,640,676,733,947,968 +0402_00359 98,122,134,153,159,207,211,227,270,297,350,390,516,522,550,620,626,640,647,676,733,782,787,802,940,947,948,968,998 +0402_00360 7,20,94,107,153,207,236,254,318,390,508,542,626,727,748,802,868,936,948,994 +0402_00361 64,67,89,120,129,132,134,139,153,163,168,199,207,244,245,309,311,319,326,327,330,337,369,374,405,422,461,481,486,506,508,524,532,582,615,626,631,638,662,669,680,719,720,783,791,792,797,860,868,876,887,889,919,936,968,974 +0402_00362 62,134,317,344,370,405,422,479,481,486,511,580,662,678,690,691,729,750,787,806,828,887,905,944,960,968,989,1006 +0402_00363 20,39,49,94,107,153,196,207,390,439,447,508,527,531,626,727,749,802,948 +0402_00364 20,31,94,96,107,125,134,138,145,177,203,207,297,298,374,390,415,421,435,487,508,516,550,597,626,727,739,783,897,898,968,992 +0402_00365 1,20,35,89,134,220,225,239,245,248,350,383,398,461,491,508,513,540,678,727,748,762,775,813,830,855,906,948,968 +0402_00366 20,39,49,94,107,153,196,207,390,439,447,508,527,531,626,727,749,802,948 +0402_00367 20,94,107,153,167,188,207,231,363,415,508,512,516,523,526,602,613,626,673,727,739,762,797,881,915,948,960,992,995,1015 +0402_00368 20,68,94,96,98,134,155,183,242,258,295,360,386,405,439,452,456,477,487,494,508,550,568,580,585,616,626,684,725,727,776,928,936,968,970,1012 +0402_00369 19,56,65,89,134,139,146,153,172,192,252,269,311,313,319,326,330,338,374,379,388,405,422,436,443,459,461,464,467,481,486,492,508,524,525,539,558,564,566,580,609,625,626,629,678,690,727,728,755,783,791,805,807,816,887,919,959,960,968,974,975,1009 +0402_00370 20,81,116,123,134,170,272,341,385,393,405,432,481,487,508,550,585,725,727,850,880,897,898,922,968 +0402_00371 1,20,31,57,68,96,134,158,181,211,283,314,322,353,374,487,508,516,550,576,626,640,675,724,727,749,782,968 +0402_00372 20,34,94,128,153,167,212,264,270,315,353,449,480,508,516,594,626,637,692,727,762,778,850,871,927,930,948 +0402_00373 20,94,128,153,194,207,252,253,254,257,270,299,480,508,516,541,626,692,727,802,871,917,921,927,943,948,994 +0402_00374 15,54,73,89,134,153,167,170,192,220,245,274,301,303,311,326,327,330,346,347,353,369,397,400,435,452,461,473,486,508,515,544,562,566,567,568,597,626,640,660,674,705,719,720,724,743,748,787,790,791,810,839,845,905,936,968,974,1001,1016 +0402_00375 4,6,20,94,101,134,186,195,198,211,347,408,456,487,508,549,550,626,689,705,727,778,781,892,948,968 +0402_00376 20,22,31,68,94,96,134,182,211,220,267,349,367,456,487,508,550,626,727,748,906,928,948,968 +0402_00377 20,31,62,68,83,94,96,107,118,134,141,153,207,211,231,265,279,315,347,387,442,481,487,508,511,550,563,626,635,699,727,748,859,887,968,1001,1022 +0402_00378 49,77,134,153,178,181,270,281,356,481,550,620,626,640,676,733,749,786,817,913,947,968,970 +0402_00379 12,20,21,29,94,134,153,268,270,305,455,457,480,487,508,515,530,550,586,588,626,633,635,640,676,711,727,752,781,786,792,898,968 +0402_00380 20,94,96,134,145,292,298,421,487,499,508,550,626,707,719,727,783,897,898,911,968 +0402_00381 20,84,94,95,177,261,315,469,508,514,516,551,575,626,727,817,850,913,948,992 +0402_00382 7,15,41,78,131,134,225,238,245,262,266,311,404,412,506,508,524,549,558,585,603,657,662,686,696,789,803,806,940,948,969,1011 +0402_00383 8,44,96,131,134,245,256,272,357,359,423,471,487,508,550,567,582,654,662,707,714,774,816,901,964,965,968,993 +0402_00384 4,15,19,32,56,65,89,124,134,139,146,163,172,192,238,252,269,288,319,326,369,383,405,422,436,453,461,464,481,486,508,524,525,539,540,558,566,580,598,625,626,629,678,690,701,711,719,728,755,783,815,816,887,905,908,919,936,952,959,960,968,974,975,979,1009 +0402_00385 15,89,122,134,139,153,173,185,199,220,245,311,326,330,340,370,379,461,506,508,524,533,538,569,575,580,582,626,632,649,662,671,675,782,791,806,836,841,850,918,920,930,936,948,964,968,974,1019 +0402_00386 29,50,77,134,142,153,293,354,356,372,383,465,479,481,515,522,541,550,615,626,640,654,662,676,762,778,786,797,812,813,833,849,893,896,913,940,947,968,974 +0402_00387 20,135,155,186,508,727,762,948 +0402_00388 15,20,26,88,89,117,134,147,153,163,175,190,195,201,207,237,245,253,264,340,341,347,369,371,376,387,389,395,397,405,415,456,479,481,488,508,515,516,518,524,554,584,590,647,662,672,673,715,727,739,749,772,777,787,864,866,884,934,938,942,968,981,989,1022 +0402_00389 36,72,134,278,349,508,550,620,626,640,662,676,712,733,825,850,897,947,964,968 +0402_00390 20,52,62,72,94,96,107,118,134,141,145,153,182,207,230,270,421,424,481,487,508,550,558,588,626,635,727,864,968,989 +0402_00391 134,138,180,242,417,453,505,508,550,620,626,637,640,657,676,733,771,792,947,950,968,989 +0402_00392 20,94,96,128,134,138,145,153,206,256,270,297,298,359,374,421,445,480,487,508,510,516,550,626,727,818,871,897,898,927,968 +0402_00393 49,134,153,178,226,270,281,360,440,443,516,550,620,626,640,676,697,733,786,802,812,894,947,948,968,970,998 +0402_00394 20,75,78,94,96,134,153,283,334,335,353,427,480,487,508,522,533,550,626,640,675,696,719,727,758,848,945,968 +0402_00395 20,49,94,153,207,296,353,508,511,591,626,719,727,802,885,941,948,974 +0402_00396 19,44,56,65,89,124,134,139,153,163,172,192,199,207,311,319,326,327,330,369,374,405,422,436,461,464,481,486,524,525,558,566,580,625,626,629,638,678,680,690,719,728,755,783,791,887,919,936,959,960,968,974,975 +0402_00397 1,20,31,68,94,96,121,128,134,153,181,211,213,256,270,283,353,359,374,480,487,500,508,516,535,550,576,626,640,675,724,727,871,927,968 +0402_00398 12,20,94,96,134,153,248,272,334,372,383,389,479,480,487,503,508,516,522,550,603,626,654,662,684,692,714,727,762,778,786,797,812,893,896,953,968 +0402_00399 12,20,49,94,134,141,153,178,270,281,305,457,480,508,530,550,620,626,640,676,727,733,752,786,872,947,968,970 +0402_00400 12,20,94,96,134,153,248,272,334,372,383,389,479,480,487,503,508,516,522,550,603,626,654,662,684,692,714,727,762,778,786,797,812,893,896,953,968 +0402_00401 4,36,134,201,226,278,347,349,353,437,508,515,549,550,626,640,666,685,688,705,712,731,778,825,850,858,931,948,968,990,999 +0402_00402 20,81,116,134,170,272,374,382,385,387,393,405,487,508,516,550,570,585,654,680,690,725,727,764,897,898,922,948,968,998 +0402_00403 6,20,80,94,101,102,106,134,153,220,234,264,326,328,387,393,405,420,456,508,552,580,605,626,640,646,674,685,708,719,727,737,845,948,968 +0402_00404 15,20,94,96,134,144,225,245,272,371,420,456,487,503,506,508,513,533,542,550,553,591,626,654,662,672,714,727,731,741,786,797,803,866,899,968,983 +0402_00405 4,77,134,145,153,175,181,201,226,270,281,337,347,353,356,369,408,481,515,549,550,571,626,640,666,705,706,711,778,786,858,913,948,968 +0402_00406 20,134,136,278,317,451,464,508,516,530,550,620,626,640,659,676,681,727,733,762,777,785,947,948,960,968 +0402_00407 20,52,72,94,107,118,134,138,141,153,180,182,207,242,270,281,417,424,453,481,485,508,550,558,626,635,637,657,697,727,771,792,968,989 +0402_00408 59,86,96,134,146,163,166,236,247,272,285,298,347,383,389,479,487,503,508,550,573,592,607,609,626,654,662,678,714,762,786,797,802,896,968,972,984 +0402_00409 20,35,64,94,96,107,134,153,155,196,205,207,272,372,383,389,390,407,479,487,503,508,531,550,582,603,626,654,662,714,727,762,778,786,797,812,893,896,968,985,989 +0402_00410 20,52,64,94,96,107,118,134,141,153,182,207,272,372,383,389,407,479,481,487,503,508,550,603,626,635,654,662,714,727,762,778,786,797,812,849,893,896,921,951,968,989 +0402_00411 4,20,94,112,134,151,153,203,228,255,270,278,281,334,347,432,480,508,515,522,549,550,626,705,706,709,721,727,738,778,843,948,968 +0402_00412 8,20,89,94,134,153,245,260,264,350,374,386,391,460,473,480,484,488,497,508,530,547,553,556,613,626,662,704,727,728,752,778,803,860,948,976,981,1008 +0402_00413 17,25,134,146,172,192,220,236,280,343,380,508,522,532,542,550,609,626,686,948,968,971 +0402_00414 41,88,100,132,134,146,236,240,245,262,319,376,405,422,506,508,524,576,585,603,630,638,662,679,686,715,723,763,778,806,808,948,968,969,982 +0402_00415 2,20,57,128,138,153,207,216,257,270,387,459,508,516,575,727,781,802,862,882,917,929,948,999 +0402_00416 20,52,64,94,96,107,118,134,141,153,182,207,272,372,383,389,407,479,481,487,503,508,550,603,626,635,654,662,714,727,762,778,786,797,812,849,893,896,921,951,968,989 +0402_00417 20,62,89,94,96,107,113,134,145,153,207,231,244,270,285,341,349,366,380,421,425,440,449,481,487,508,512,516,520,522,530,550,588,602,626,656,673,702,727,739,807,887,901,940,968 +0402_00418 20,62,94,96,128,134,145,153,163,270,366,421,439,480,487,501,508,516,522,550,551,588,626,666,702,727,782,807,871,887,901,927,968 +0402_00419 20,94,107,134,153,199,248,260,330,333,334,347,372,383,421,479,480,505,508,515,522,541,549,550,591,626,654,662,684,692,694,727,762,778,797,812,833,887,896,948,953,968 +0402_00420 20,39,47,49,94,107,153,167,207,508,516,527,602,623,626,655,673,727,739,762,797,802,842,948,960,987 +0402_00421 20,22,31,68,94,96,121,128,134,153,182,211,220,256,270,359,367,374,431,480,487,500,508,516,550,626,644,727,748,847,871,906,913,927,948,968 +0402_00422 67,134,245,250,266,311,317,377,404,405,422,479,508,515,517,524,585,603,614,662,681,686,738,754,787,852,923,935,948,968,984,999,1010 +0402_00423 8,20,89,94,119,134,170,220,260,263,296,343,347,363,425,435,461,473,508,522,542,550,562,626,628,635,677,686,713,719,724,727,790,812,872,902,927,936,948,968,974,995,1006 +0402_00424 20,62,96,134,145,153,270,347,349,421,487,508,544,550,588,629,648,695,725,727,762,864,886,915,948,964,968,989 +0402_00425 1,15,17,40,73,85,89,92,129,134,164,182,222,226,337,339,353,369,381,415,423,444,446,461,476,503,511,515,534,540,550,552,606,626,640,676,750,759,783,831,836,837,936,947,968,998,999,1019,1022 +0402_00426 20,68,94,134,170,181,226,260,300,311,347,353,421,440,456,490,496,505,508,515,549,550,626,640,727,742,778,806,812,928,948,968 +0402_00427 25,73,89,96,134,153,170,181,220,311,326,327,330,346,347,369,408,420,433,435,448,461,473,487,522,550,562,597,605,626,660,696,705,719,724,787,790,791,905,936,945,956,968,974,986 +0402_00428 6,20,73,94,101,134,241,283,353,456,487,508,550,626,640,699,708,727,781,919,968 +0402_00429 59,65,86,119,134,146,220,236,260,343,347,447,508,522,542,550,609,626,671,686,787,812,887,948,968,972 +0402_00430 29,134,153,255,268,270,312,326,347,420,455,487,515,550,586,588,626,640,676,781,792,858,968 +0402_00431 20,75,94,96,134,153,283,353,354,457,480,487,497,508,519,530,533,550,626,640,675,696,719,727,752,786,919,935,945,968,1010 +0402_00432 96,134,283,353,381,487,550,591,626,640,675,968 +0402_00433 19,20,24,34,46,54,56,57,65,80,86,89,124,134,139,144,153,159,163,167,172,192,204,207,262,269,270,298,300,310,313,319,335,347,349,353,360,363,364,365,366,374,384,390,402,405,422,428,434,436,437,458,459,461,464,467,475,481,486,492,493,508,516,524,525,529,530,532,533,535,548,552,554,555,556,558,566,580,588,595,599,600,603,623,625,626,629,653,663,669,678,690,692,705,719,720,726,727,728,751,755,762,763,766,783,789,791,831,850,870,887,889,900,914,915,917,919,929,936,948,954,959,960,963,968,974,975,977,997 +0402_00434 15,20,26,62,77,89,94,96,107,134,145,151,153,175,178,190,205,207,225,231,237,270,275,284,296,371,381,396,397,401,415,421,423,424,436,456,458,461,481,484,487,504,508,516,524,550,588,589,602,612,626,637,647,673,677,727,772,777,778,786,827,851,864,913,935,968,969,978 +0402_00435 29,84,134,189,201,372,390,427,452,479,515,522,539,550,566,626,640,662,676,678,705,797,849,927,947,968 +0402_00436 20,62,94,96,107,134,145,153,167,207,210,230,251,270,310,407,421,487,508,516,550,558,588,602,626,673,727,739,762,781,797,842,948,960,968,989 +0402_00437 20,94,96,134,153,248,272,353,372,383,389,479,487,492,503,508,516,517,522,550,591,603,626,632,654,662,684,714,719,727,762,778,780,786,797,812,893,896,968 +0402_00438 20,64,94,96,107,134,153,167,207,272,310,333,347,372,375,383,389,407,479,487,503,508,516,550,602,603,626,654,662,673,714,727,739,762,778,786,797,812,893,896,948,960,968,989,1018 +0402_00439 4,35,50,63,67,89,94,127,132,134,137,139,153,163,175,199,207,244,311,316,319,326,327,330,369,374,405,422,461,524,576,626,631,638,675,680,686,719,720,772,783,791,797,801,814,877,919,924,936,948,963,968,974,982 +0402_00440 15,35,44,134,153,189,190,237,245,315,347,390,405,443,452,479,508,516,529,582,662,805,870,925,968,1012,1019,1022 +0402_00441 20,64,94,96,107,134,153,167,207,272,310,333,347,372,375,383,389,407,479,487,503,508,516,550,602,603,626,654,662,673,714,727,739,762,778,786,797,812,893,896,948,960,968,989,1018 +0402_00442 20,29,37,68,134,206,298,330,353,458,508,515,550,618,626,640,676,707,713,727,762,806,947,948,955,968 +0402_00443 5,20,29,74,109,134,149,260,347,476,487,508,515,520,533,550,586,626,640,662,676,727,762,781,792,813,844,886,948,961,968 +0402_00444 20,49,94,153,207,231,261,480,508,530,626,727,752,802,803,813,948,992 +0402_00445 3,20,27,69,134,146,153,191,197,236,249,259,274,341,363,369,400,405,424,428,430,454,469,481,485,488,508,530,570,593,608,614,615,619,651,756,773,780,799,808,812,840,874,883,898,899,915,943,968,983,985,1017 +0402_00446 20,47,63,94,96,134,177,183,200,219,370,405,456,476,487,494,508,550,577,606,613,625,626,702,727,753,824,831,841,876,935,962,968,1012 +0402_00447 77,96,134,145,153,167,207,286,364,390,421,481,487,522,550,601,626,647,755,787,849,968,987,991 +0402_00448 20,29,50,104,134,153,155,257,270,272,354,360,372,383,425,479,508,515,516,522,541,550,595,615,626,633,640,654,662,676,727,762,778,786,797,812,813,833,843,849,893,896,940,947,948,960,968,974 +0402_00449 1,20,31,68,96,134,181,211,283,341,353,432,481,487,508,550,626,640,675,727,787,846,968 +0402_00450 20,94,96,99,134,153,158,272,372,383,389,457,479,480,487,503,508,522,530,550,603,626,654,662,714,727,752,762,777,778,786,797,812,813,881,893,896,940,968 +0402_00451 20,21,30,87,91,93,94,107,134,139,141,147,148,153,207,226,262,270,281,304,347,353,369,371,381,430,435,476,497,508,515,550,551,598,601,626,634,640,712,717,727,735,737,808,825,842,845,850,855,908,968,976,989 +0402_00452 20,94,96,134,141,145,177,188,304,421,469,487,491,508,510,550,551,626,720,727,741,825,829,850,911,968,1010 +0402_00453 20,28,33,83,94,96,107,115,134,153,207,244,248,272,366,372,383,389,479,487,503,508,516,522,550,554,603,626,654,662,684,714,727,739,762,778,786,790,797,802,812,886,893,896,948,968,978,982 +0402_00454 20,94,96,134,141,145,177,188,304,421,469,487,491,508,510,550,551,626,720,727,741,825,829,850,911,968,1010 +0402_00455 1,15,17,40,73,85,89,92,129,134,164,182,222,226,337,339,353,369,381,415,423,444,446,461,476,503,511,515,534,540,550,552,606,626,640,676,750,759,783,831,836,837,936,947,968,998,999,1019,1022 +0402_00456 36,75,134,317,370,403,405,422,479,486,511,523,559,580,609,662,691,748,750,787,828,852,905,915,927,948,960,968,989,1006,1015 +0402_00457 18,20,62,94,128,137,153,159,270,283,332,366,439,480,497,501,508,516,530,584,626,727,734,778,826,871,927,948,994,1020 +0402_00458 15,16,17,26,93,134,245,263,326,328,335,353,379,438,461,500,508,515,529,592,602,626,640,648,661,676,683,722,748,750,752,759,794,797,798,807,827,835,918,922,935,947,968,970,1006,1007 +0402_00459 12,20,62,94,96,128,134,145,153,159,178,270,364,366,418,421,439,480,487,501,508,516,530,550,584,588,626,727,786,851,871,888,927,968,999,1015 +0402_00460 35,46,75,122,127,134,144,151,153,170,207,226,227,251,271,305,326,350,353,390,403,420,459,515,516,532,544,550,605,626,640,647,677,689,714,719,746,787,822,948,968,977 +0402_00461 20,68,94,134,137,182,211,220,322,328,367,456,487,508,535,550,565,626,640,698,702,727,781,849,928,934,948,968 +0402_00462 15,26,105,134,153,176,201,217,245,273,499,506,508,537,559,567,593,662,752,948,966,973,988,994 +0402_00463 20,64,96,134,141,153,182,200,207,272,341,372,383,389,407,479,481,487,503,508,550,582,596,601,603,635,654,662,714,727,762,778,786,797,812,893,896,916,951,968,989 +0402_00464 1,20,94,96,128,134,141,145,153,215,270,276,304,398,416,421,469,480,487,491,508,515,516,550,551,555,626,727,741,825,829,850,871,911,927,968,988,1010 +0402_00465 12,17,20,42,49,73,89,101,121,134,141,153,170,178,220,270,281,282,302,311,326,327,330,339,346,347,353,369,387,435,461,473,508,515,530,550,562,563,580,597,620,626,640,660,676,705,719,724,727,728,733,743,786,787,790,791,805,850,905,936,947,951,954,968,970,974,1020 +0402_00466 6,14,19,44,56,65,89,124,134,139,153,163,172,192,244,281,306,319,369,374,405,415,422,436,461,464,481,486,524,525,558,566,580,625,626,629,638,678,680,690,719,728,755,783,791,881,887,915,919,936,948,959,960,968,974,975,1015,1017 +0402_00467 2,20,94,134,169,212,220,226,233,353,367,454,456,508,515,550,578,590,626,635,640,727,732,758,897,948,968,998 +0402_00468 29,36,134,278,349,405,437,487,508,515,550,586,592,626,640,676,781,792,801,825,829,850,887,968 +0402_00469 20,45,51,53,134,153,181,206,207,227,235,260,265,270,278,281,288,292,341,347,390,392,429,440,446,481,508,516,522,550,589,626,649,702,727,728,779,790,800,802,812,820,874,943,948,968,1019 +0402_00470 105,119,131,134,153,166,184,207,211,220,221,240,245,253,262,310,326,367,390,394,399,400,403,405,411,423,467,489,495,506,508,515,524,525,532,538,576,582,585,596,607,615,616,626,647,658,662,668,697,704,710,746,841,874,892,919,928,934,948,968,1006,1018,1024 +0402_00471 20,96,107,134,153,248,272,341,372,383,389,429,440,479,481,487,495,503,508,516,522,550,603,654,662,684,714,727,762,778,786,797,812,893,896,968 +0402_00472 12,20,53,69,134,153,166,220,223,249,259,265,270,279,317,360,363,384,405,420,422,423,475,479,486,516,555,565,575,593,623,636,661,662,710,746,787,800,813,821,835,869,909,912,915,937,948,968 +0402_00473 4,20,21,33,80,94,134,153,165,185,191,204,220,223,227,247,294,332,360,405,421,438,455,457,461,480,487,488,493,506,508,513,518,519,529,530,591,593,594,615,626,638,660,662,681,685,689,727,752,756,786,802,835,846,849,855,880,901,915,936,948,968,976,978,991,993,994 +0402_00474 77,107,134,142,153,199,260,293,330,333,347,356,372,383,421,465,479,481,505,515,522,541,549,550,591,654,662,704,762,778,786,797,812,813,833,896,913,940,948,968 +0402_00475 14,20,94,96,134,136,153,272,372,383,389,479,480,487,503,508,522,530,550,603,605,626,654,662,666,714,727,752,762,778,786,797,812,813,893,896,914,940,968,976 +0402_00476 20,60,62,93,94,96,134,141,145,153,207,210,230,251,265,270,300,347,352,417,421,427,459,479,480,481,487,508,511,516,517,549,550,558,588,626,635,667,673,727,739,840,863,916,917,948,952,968,989,999 +0402_00477 77,96,134,142,153,272,356,372,383,389,458,465,479,481,487,503,522,550,603,654,662,714,762,778,786,797,812,813,893,896,913,940,968 +0402_00478 20,26,37,48,77,84,89,94,96,101,128,134,141,145,153,167,180,207,233,245,276,295,297,303,327,338,406,421,422,444,481,485,487,492,499,508,516,524,550,575,581,589,601,611,626,647,648,677,727,767,773,794,817,843,853,876,917,948,968,1007 +0402_00479 20,94,96,107,132,134,145,153,167,207,248,254,419,421,455,487,508,512,550,601,626,628,647,727,887,948,968,994,1000 +0402_00480 62,96,134,145,153,167,187,270,278,311,421,487,508,516,550,588,606,668,743,804,811,850,908,968,970,981 +0402_00481 20,24,48,134,153,176,201,222,270,285,297,305,360,374,444,445,481,508,516,550,553,585,605,617,635,652,670,716,727,844,852,862,873,887,897,903,948,968,987,994 +0402_00482 96,134,153,255,272,360,372,383,389,425,479,487,503,516,522,550,603,654,662,697,714,762,778,786,797,802,812,813,891,893,896,940,948,968,998,1000 +0402_00483 9,20,69,71,100,101,102,114,134,138,144,153,207,249,258,263,270,317,360,363,368,384,400,404,405,408,430,453,465,508,516,570,581,593,601,615,657,662,670,685,693,706,746,773,791,808,812,847,850,878,881,883,898,915,948,968,983,989,998,1012,1013 +0402_00484 20,62,94,96,134,136,145,153,178,270,274,354,421,480,487,508,530,550,588,626,666,727,752,778,786,819,851,968,976,977 +0402_00485 134,205,220,226,353,369,381,406,476,515,542,550,626,640,654,686,802,811,948,968 +0402_00486 49,117,134,144,153,178,270,281,335,533,550,620,626,632,640,655,670,676,721,733,786,844,847,947,948,968,970 +0402_00487 15,20,89,90,94,137,153,252,339,463,480,497,508,530,547,626,664,727,737,752,772,773,778,803,820,951,972,976,998,1008 +0402_00488 20,88,94,153,326,391,411,480,497,508,530,556,626,662,666,727,752,778,803,918,942,976 +0402_00489 4,134,141,151,194,207,217,229,259,260,273,326,347,390,421,436,481,505,515,549,550,556,606,626,657,705,709,778,802,812,853,869,948,968,985 +0402_00490 105,134,153,182,220,283,328,353,367,487,546,550,565,626,640,781,909,934,948,968 +0402_00491 20,62,94,153,283,391,469,480,497,508,530,556,626,727,752,755,778,803,826,948,976,994 +0402_00492 20,62,94,107,153,196,207,225,231,269,283,329,390,411,454,508,531,556,626,707,727,755,778,826,948,994,1022 +0402_00493 1,20,134,139,153,231,251,270,281,291,300,347,458,508,522,549,550,620,626,640,676,702,727,733,927,947,948,968,970 +0402_00494 4,20,134,151,163,201,226,300,347,353,481,484,486,508,515,549,550,626,635,640,666,705,727,778,800,840,858,873,881,897,948,968,1004,1023 +0402_00495 134,223,283,353,405,474,487,500,503,514,550,561,566,577,580,585,589,605,626,640,701,725,738,781,847,867,935,968 +0402_00496 20,104,107,134,153,155,199,257,260,270,272,330,333,347,360,372,383,421,425,479,505,508,515,516,522,541,549,550,591,595,633,654,662,704,727,762,778,786,797,812,813,833,843,896,940,948,960,968 +0402_00497 39,96,134,188,272,278,282,349,383,389,402,479,487,503,508,550,654,662,714,762,786,797,798,814,824,850,896,909,968,980 +0402_00498 17,62,134,260,266,347,425,505,515,549,590,626,640,676,699,778,813,948,950,968 +0402_00499 20,62,94,107,153,207,231,252,344,445,476,507,508,626,677,727,832,948,994 +0402_00500 17,26,72,122,134,160,212,226,304,405,515,550,620,626,640,676,698,712,733,741,763,787,825,850,907,946,947,968 +0402_00501 20,69,101,102,103,114,134,138,144,153,158,207,249,263,270,353,360,363,372,373,384,404,453,461,465,476,497,508,514,516,552,570,581,593,629,657,662,670,685,706,713,746,748,809,837,847,850,881,915,948,968,983,984,989,998,1012 +0402_00502 4,15,20,68,71,89,110,115,124,134,138,146,153,154,172,175,190,236,237,268,269,270,289,347,371,374,407,430,481,500,508,515,516,520,524,532,549,550,558,609,622,691,694,700,705,709,727,757,772,778,863,874,930,938,948,964,968,976,994,1004 +0402_00503 15,20,63,68,71,94,96,126,134,155,276,298,315,322,328,403,420,456,487,508,550,569,577,606,616,626,640,725,727,739,778,928,935,968 +0402_00504 134,138,220,226,304,325,344,353,417,453,474,508,515,542,550,556,626,640,654,657,686,697,745,802,819,937,948,968,989 +0402_00505 96,134,153,272,326,342,372,383,389,408,479,487,503,522,550,603,626,654,662,666,675,714,762,778,786,797,812,813,853,893,896,940,968 +0402_00506 20,45,62,85,94,96,134,145,153,178,199,270,312,354,421,480,487,497,508,530,550,588,626,727,752,778,786,803,851,968,976,977 +0402_00507 7,17,20,62,74,95,133,134,146,153,172,198,220,226,227,236,270,343,360,430,461,498,508,516,522,532,539,542,550,551,553,643,686,727,751,772,778,826,869,879,948,968,994 +0402_00508 71,96,134,153,272,278,325,372,383,389,456,479,487,503,508,550,603,654,662,714,762,774,777,778,786,791,797,812,850,868,869,893,896,968,997 +0402_00509 20,62,69,72,78,91,94,96,103,107,114,134,144,153,160,168,207,218,241,242,243,270,272,281,322,326,330,335,336,405,413,434,461,467,470,487,508,524,530,540,543,548,550,603,626,630,652,654,659,662,670,672,714,727,728,746,759,778,794,802,826,830,885,936,948,963,968,994,1016 +0402_00510 2,19,96,134,153,272,323,372,383,389,420,479,487,503,541,550,556,603,654,662,714,729,742,762,770,778,786,797,812,835,893,896,909,942,968 +0402_00511 14,20,62,69,94,107,110,118,128,141,145,153,159,207,231,242,250,257,270,274,283,284,285,327,342,354,363,366,380,403,440,474,480,481,508,516,530,556,626,627,635,673,680,690,692,727,739,755,757,778,826,871,878,915,917,923,927,948,984,994 +0402_00512 84,89,96,106,134,159,175,215,234,245,260,273,311,373,487,503,506,508,550,638,662,786,796,797,804,836,908,948,968 +0402_00513 20,134,151,153,176,201,219,347,394,481,505,508,544,550,617,635,663,665,699,716,727,736,862,878,887,897,945,948,968,994 +0402_00514 20,22,94,96,107,134,145,153,167,207,263,298,365,369,378,390,421,434,487,508,515,516,517,550,555,626,647,649,727,777,781,802,848,897,898,903,948,962,968,1006,1011 +0402_00515 20,62,94,153,283,391,480,497,508,530,556,626,727,752,755,778,781,803,826,918,948,976,994 +0402_00516 18,20,62,94,128,137,153,159,270,283,366,439,480,497,501,508,516,530,556,584,626,727,734,755,778,781,826,871,918,927,948,994,1007 +0402_00517 20,62,94,153,283,391,480,497,508,530,556,626,727,752,755,778,781,803,826,918,948,976,994 +0402_00518 15,20,89,90,137,153,252,339,341,440,463,481,497,508,530,547,569,659,662,664,727,737,772,773,778,820,940,951,998,1008 +0402_00519 20,51,53,62,68,88,104,134,136,152,153,172,181,206,207,227,230,235,265,278,292,346,347,365,366,390,392,458,508,515,516,530,550,586,597,614,626,649,657,663,683,705,709,727,750,757,762,774,779,790,800,802,813,829,887,915,948,968,994,1019 +0402_00520 96,112,134,189,205,223,390,427,452,479,487,503,550,566,662,678,705,719,786,797,968 +0402_00521 20,88,94,153,326,391,411,480,497,508,530,556,626,662,666,727,752,778,803,918,942,976 +0402_00522 14,20,27,60,134,153,188,231,317,370,405,415,422,443,463,479,486,510,511,516,542,580,640,662,663,691,698,705,750,757,762,764,787,820,828,850,905,935,948,960,968,971,989,1001,1006 +0402_00523 44,48,74,105,134,220,317,366,367,405,406,408,422,479,515,532,596,599,662,686,744,787,795,797,948,968,1018 +0402_00524 15,20,26,44,58,60,77,89,94,136,153,161,173,175,207,222,229,231,243,244,261,276,285,318,330,332,343,382,401,453,480,492,499,508,530,605,609,618,626,655,670,677,686,690,726,727,746,752,758,762,769,772,795,802,806,818,836,883,922,933,936,941,948,957,964,971,983,1009 +0402_00525 20,64,96,134,135,141,153,182,196,207,272,310,347,372,383,389,407,408,479,481,487,491,503,505,508,544,550,603,635,654,662,663,714,727,762,763,778,786,797,812,863,893,896,907,948,951,968,989,994 +0402_00526 20,96,134,153,248,251,272,291,300,347,372,383,389,437,479,487,503,508,516,522,549,550,603,640,654,662,684,714,727,755,762,778,786,797,812,893,896,906,948,968 +0402_00527 5,15,20,21,25,26,89,117,120,134,148,153,161,165,177,214,222,245,255,285,288,302,308,315,326,351,357,358,399,406,408,490,492,499,500,508,513,566,572,574,579,585,603,614,626,635,647,656,727,735,742,763,772,855,863,898,926,936,948,968,973,981,988,1014,1022 +0402_00528 20,62,124,138,140,153,171,207,272,283,306,338,347,358,370,387,423,434,497,508,511,526,530,536,556,575,627,640,700,727,748,755,778,781,826,827,833,888,916,918,919,948,994 +0402_00529 25,96,134,136,139,145,146,172,188,202,236,245,257,305,381,421,461,467,485,487,508,516,530,545,550,560,577,578,595,609,626,736,749,781,802,824,873,907,908,924,935,968,971,991,1015 +0402_00530 5,15,19,20,21,25,26,89,107,117,134,148,153,165,214,222,245,255,267,269,285,288,308,311,315,326,343,351,357,361,399,401,408,450,490,492,499,503,508,513,517,558,566,580,603,614,626,647,656,727,742,744,772,819,836,840,855,898,900,926,936,948,968,996,1014,1022 +0402_00531 20,62,134,138,151,153,219,229,245,265,347,394,430,473,508,544,550,592,620,626,635,640,665,676,727,733,879,897,947,948,966,968,994 +0402_00532 20,24,49,94,107,134,139,153,197,207,263,270,281,308,350,378,508,517,550,558,588,611,626,647,651,727,744,790,802,948,968,989 +0402_00533 15,26,29,52,60,62,72,96,107,134,153,160,180,190,222,237,241,245,270,272,281,322,335,336,340,365,405,409,421,451,459,470,487,508,524,540,543,548,550,585,603,652,654,658,662,666,687,713,714,718,746,759,772,778,786,794,826,827,855,874,885,889,936,940,948,955,958,963,968,985,994,1016 +0402_00534 20,62,94,153,165,187,207,231,254,261,416,480,508,526,530,589,626,727,752,778,809,826,866,876,948,972,977,994,1017 +0402_00535 5,15,20,40,82,89,92,108,122,134,140,151,153,154,171,201,207,240,252,254,263,268,347,365,433,474,481,492,505,508,516,540,544,587,597,663,686,687,688,727,740,741,762,767,776,802,878,891,896,914,948,960,968,994 +0402_00536 20,39,96,134,153,248,272,343,347,372,383,387,389,437,449,479,487,503,505,508,516,522,544,550,566,603,640,654,662,663,684,714,727,762,778,786,797,812,893,896,906,948,968,994 diff --git a/processed_data/0402/0402_fingerprints_ecfp6_isomeric_success.tsv b/processed_data/0402/0402_fingerprints_ecfp6_isomeric_success.tsv new file mode 100644 index 000000000..854cc4fb4 --- /dev/null +++ b/processed_data/0402/0402_fingerprints_ecfp6_isomeric_success.tsv @@ -0,0 +1,537 @@ +id bits.on +0402_00001 24,57,84,89,114,167,347,467,508,588,599,626,692,823,954 +0402_00002 19,24,56,57,65,89,109,134,139,153,155,167,172,173,212,266,287,319,347,369,387,401,405,415,422,436,442,461,467,481,486,499,508,524,525,555,558,566,580,588,595,599,625,626,629,653,660,678,690,692,719,728,743,749,755,761,763,783,887,925,936,954,960,968,974,975,980,990 +0402_00003 57,79,89,134,139,150,153,159,173,177,197,212,245,257,269,274,300,347,351,364,387,401,405,442,452,460,461,465,475,481,492,508,523,524,555,560,566,588,596,600,615,626,631,657,672,681,692,716,719,763,765,791,807,833,860,874,887,900,928,936,952,954,968,974,980,997 +0402_00004 57,79,89,134,139,150,153,159,167,169,173,177,197,212,227,236,245,257,269,277,285,300,347,351,361,364,387,401,434,442,452,461,475,492,506,508,524,555,566,569,588,600,626,630,657,662,672,692,719,763,766,791,806,860,874,900,936,952,954,968,974,980,997 +0402_00005 11,20,37,55,57,65,87,94,107,153,207,266,274,292,347,390,508,533,538,588,626,646,692,701,727,757,758,763,941,954,978,1015 +0402_00006 20,94,112,144,153,266,298,305,373,434,480,508,626,727,767,778,915,993 +0402_00007 20,94,126,153,257,276,370,469,480,486,498,508,601,625,626,719,727,805,850,874,904,1011 +0402_00008 20,57,58,94,115,172,347,454,508,539,588,626,692,712,719,727,779,872,954,995 +0402_00009 15,57,79,89,127,128,134,139,150,153,167,169,173,236,245,269,277,283,300,314,347,364,413,434,440,442,452,461,475,492,506,508,524,555,566,569,588,600,620,626,657,662,672,687,692,763,764,766,791,806,814,824,860,900,932,936,952,954,964,968,974,980 +0402_00010 20,94,107,134,153,207,212,232,390,458,480,508,511,542,568,602,626,727,813,889,909,936 +0402_00011 57,67,77,79,89,132,134,137,139,145,150,153,159,168,173,177,197,209,212,245,257,269,300,304,315,317,319,347,351,364,387,401,405,422,436,442,461,475,479,486,492,508,524,544,555,566,582,588,600,614,626,631,662,672,692,699,704,719,763,783,787,791,804,836,860,866,874,900,936,954,968,974,980,997 +0402_00012 20,24,37,47,57,60,66,87,89,94,118,134,139,153,159,167,169,173,177,197,204,212,227,236,245,257,269,277,285,300,347,351,361,364,387,401,425,434,442,452,461,475,492,506,508,524,527,555,562,565,569,626,630,657,661,662,677,692,719,727,763,766,779,799,806,852,860,865,874,894,900,915,936,952,954,964,968,974,975,980,997 +0402_00013 57,64,67,79,89,120,129,132,134,139,145,150,153,159,163,168,173,177,197,209,212,245,257,269,300,304,309,319,337,347,351,364,387,401,405,422,442,461,475,481,486,492,506,508,524,555,566,582,588,600,615,626,631,662,669,672,692,719,722,763,783,791,792,860,868,874,887,889,900,936,954,968,974,980,997,1004 +0402_00014 20,53,57,94,98,107,114,153,175,196,207,266,292,347,390,508,531,588,626,682,692,727,757,763,954 +0402_00015 20,57,94,107,108,146,153,207,326,347,435,508,571,576,588,626,692,727,747,845,899,954,961 +0402_00016 57,79,89,121,134,139,153,159,173,177,197,212,245,257,269,274,300,347,351,364,387,401,405,442,452,460,461,465,481,492,508,523,524,525,555,560,566,588,596,615,626,631,657,681,692,716,719,763,765,807,833,860,874,887,928,936,952,954,968,974,980,997 +0402_00017 20,59,94,107,134,148,153,207,445,480,508,511,529,552,626,727,832 +0402_00018 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57,67,77,79,89,121,132,134,137,139,145,153,159,168,173,177,197,209,212,245,257,269,300,304,315,317,319,347,351,364,387,401,405,422,436,442,461,479,486,492,508,524,525,544,555,566,582,588,614,626,631,662,692,699,704,719,763,783,787,804,836,860,866,874,936,954,968,974,980,997 +0402_00026 20,57,77,94,107,141,153,207,266,292,347,396,438,481,508,588,626,692,715,727,757,763,776,789,861,954 +0402_00027 20,58,94,115,126,153,166,257,311,366,480,508,618,626,719,727,730 +0402_00028 20,37,57,75,114,153,207,236,266,274,278,291,292,325,326,347,383,390,507,508,538,588,620,626,665,692,701,727,757,758,763,898,954 +0402_00029 11,20,65,80,94,107,207,390,412,489,508,538,620,626,646,727,978,988,992,1015 +0402_00030 22,57,76,89,109,153,173,177,187,266,270,347,351,442,461,508,555,588,626,647,692,719,743,763,935,936,954,974,982,986 +0402_00031 20,94,107,134,153,207,390,480,493,508,511,626,676,727,784,795,976 +0402_00032 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57,72,76,89,109,153,166,173,177,187,266,347,351,442,461,481,508,553,555,588,626,634,647,687,692,719,743,763,830,839,917,936,954,963,967,974,982 +0402_00058 20,94,107,153,207,254,430,508,605,626,686,727,871,948,994 +0402_00059 20,94,211,406,469,486,508,626,627,692,719,727,755,762,850,904,948 +0402_00060 20,94,134,153,207,339,369,480,508,511,522,626,727,773,802,898,948 +0402_00061 20,94,153,480,497,508,530,626,684,727,752,778,803,976 +0402_00062 57,76,89,109,134,139,153,159,167,169,173,177,197,212,227,236,245,266,277,285,347,351,361,387,401,434,442,452,461,506,508,524,555,569,588,626,630,657,662,692,719,743,763,766,806,874,936,952,954,968,974,980,997 +0402_00063 19,56,57,65,79,89,134,139,150,153,155,159,172,173,177,197,212,257,269,300,319,347,351,364,387,401,405,422,436,442,461,475,481,486,492,508,524,525,555,558,566,580,588,600,625,626,629,653,672,678,690,692,719,728,755,763,783,791,860,874,887,900,935,936,954,960,968,974,975,980,990,997 +0402_00064 15,50,57,64,67,70,79,89,120,127,128,129,131,132,134,139,150,153,163,168,173,245,269,283,300,309,314,319,337,347,364,405,413,422,442,461,475,481,486,492,506,508,524,555,566,582,588,600,615,626,631,662,669,672,687,692,763,783,791,792,814,824,853,860,868,887,889,900,932,936,954,964,968,974,980 +0402_00065 24,47,57,60,66,85,87,89,134,139,153,159,167,169,173,177,197,212,227,229,236,245,257,269,277,282,285,300,311,326,347,351,361,364,387,401,410,434,442,452,461,475,492,506,508,524,527,555,562,565,569,626,630,657,662,692,719,743,763,766,806,826,860,874,894,900,915,936,952,954,964,968,974,980,997 +0402_00066 20,68,94,134,211,255,313,321,353,405,430,456,487,508,549,550,580,585,605,626,628,630,725,727,928,968,981,1007 +0402_00067 20,92,94,107,118,141,146,153,207,236,481,508,545,609,626,635,723,727,758,964,1006 +0402_00068 20,94,126,153,257,373,419,433,469,480,486,504,508,523,557,626,727,762,850,904,948,1022 +0402_00069 20,94,508,626,705,719,727,762,948,982 +0402_00070 14,20,94,107,141,153,207,451,468,481,508,626,700,727,747,776,789,842,988 +0402_00071 15,35,57,89,109,127,128,134,139,153,173,245,266,283,314,346,347,405,413,442,452,460,461,465,481,508,523,524,555,560,588,596,615,626,657,687,692,716,743,763,765,814,816,824,833,887,894,924,928,932,936,952,954,964,968,974,980 +0402_00072 20,94,107,141,207,364,481,508,626,648,727,744 +0402_00073 20,94,107,126,134,151,153,207,209,259,295,316,341,382,480,481,508,511,626,727,756,847,917,995,999 +0402_00074 20,30,91,94,134,153,185,198,207,231,261,339,436,480,508,511,530,626,680,727,752,773,802,948 +0402_00075 57,77,153,163,266,347,430,442,481,508,588,626,636,692,763,913,954,981 +0402_00076 20,34,57,76,89,109,134,139,153,159,173,177,197,212,266,319,321,341,342,347,351,384,387,401,405,422,432,442,461,481,508,524,555,578,588,626,652,678,692,719,727,740,743,746,763,783,842,874,887,936,954,968,974,975,980,987,997 +0402_00077 57,77,153,207,240,389,481,508,626,692,757,913,936,954 +0402_00078 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20,24,29,57,85,89,134,139,153,159,167,169,173,177,193,197,212,227,229,236,243,245,257,263,269,277,282,284,285,300,311,326,347,351,361,364,387,401,434,435,442,452,461,466,474,475,492,506,508,516,524,555,565,569,611,615,622,626,630,657,662,692,719,727,743,762,763,766,790,806,860,874,900,904,905,908,915,936,948,952,954,960,968,974,980,997 +0402_00090 15,20,39,89,94,134,240,328,350,424,456,470,479,508,520,540,545,626,719,727,767,856,920,931,936,938,968,973,1009 +0402_00091 11,15,20,65,94,107,153,207,323,326,390,508,533,538,562,576,626,646,701,727,839,941,978,1015 +0402_00092 24,47,57,64,66,67,85,87,89,120,129,132,134,139,145,153,159,163,168,173,177,197,209,212,231,245,257,269,300,304,309,311,319,326,337,347,351,364,383,386,387,401,402,405,410,422,442,461,475,481,486,492,506,508,524,527,555,562,565,582,587,615,626,631,662,669,689,692,719,722,743,763,783,792,860,868,874,887,889,900,915,936,954,964,968,974,980,997,1004 +0402_00093 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57,64,67,76,89,109,120,129,132,134,139,145,153,159,163,168,173,177,197,209,212,245,266,304,309,319,337,347,351,387,401,405,422,442,461,481,486,506,508,524,555,582,588,615,626,631,662,669,692,719,722,743,763,783,792,860,868,874,887,889,936,954,968,974,980,997,1004 +0402_00101 20,94,128,153,163,278,480,508,516,528,626,727,767,804,811,850,927,970 +0402_00102 20,71,94,107,153,207,326,390,508,575,576,626,727,784,976 +0402_00103 20,52,69,94,107,126,141,153,206,207,217,231,242,310,363,379,409,481,508,540,626,682,727,776,789,915,923,930,969 +0402_00104 35,43,70,72,86,89,134,139,146,153,166,177,215,217,236,297,347,351,442,461,481,508,555,573,608,609,626,662,687,719,777,872,917,936,963,974,994 +0402_00105 15,20,26,39,89,94,187,193,213,502,508,548,570,599,626,675,719,727,819,855,936,974,976 +0402_00106 20,29,94,100,107,134,154,207,224,226,251,350,353,369,381,390,476,487,508,515,523,550,626,627,640,647,727,866,923,968 +0402_00107 20,25,68,71,94,134,146,170,172,181,226,236,280,353,438,456,496,508,515,532,539,550,561,609,613,626,640,713,726,727,928,968 +0402_00108 19,56,57,65,79,89,121,134,139,153,155,159,172,173,177,197,212,257,269,300,319,347,351,364,387,401,405,422,436,442,461,481,486,492,508,524,525,555,558,566,580,588,625,626,629,653,678,690,692,719,728,755,763,783,860,874,887,935,936,954,960,968,974,975,980,990,997 +0402_00109 2,20,59,80,86,94,144,153,207,298,305,373,379,480,508,626,727,767,802,896,948,1009 +0402_00110 15,50,57,64,67,70,79,89,120,121,127,128,129,131,132,134,139,153,163,168,173,245,269,283,300,309,314,319,337,347,364,405,413,422,442,461,475,481,486,492,506,508,524,525,555,566,582,588,615,626,631,662,669,687,692,763,783,791,792,814,824,853,860,868,887,889,932,936,954,964,968,974,980 +0402_00111 20,57,84,89,134,138,139,153,159,173,177,197,210,212,245,257,267,269,274,300,347,351,364,387,401,402,405,430,442,445,452,460,461,465,481,492,508,523,524,540,555,560,596,600,615,626,631,657,681,692,700,716,718,719,763,765,807,833,846,860,874,877,887,911,919,928,932,936,948,952,954,965,968,974,980,994,997 +0402_00112 15,19,56,57,65,79,89,127,128,134,139,150,153,172,173,269,283,300,314,319,347,364,405,413,422,436,442,461,475,480,481,486,492,508,524,525,555,558,566,580,588,600,625,626,629,672,678,687,690,692,717,728,755,763,781,783,791,794,814,824,860,887,900,932,936,954,960,964,968,974,975,980,1021 +0402_00113 15,20,39,89,94,134,164,176,240,242,245,303,338,378,401,456,508,513,540,626,656,727,799,920,936,953,968,1009 +0402_00114 20,94,99,153,174,270,341,360,480,481,504,508,516,530,539,541,554,626,727,752,857,986 +0402_00115 20,94,107,141,153,165,207,217,231,481,508,515,545,626,727,771,776,778,789,982 +0402_00116 20,33,63,77,94,95,128,153,270,366,439,480,481,501,508,516,626,649,727,871,927,1019 +0402_00117 20,94,107,207,390,508,626,727,802,864,948,1010 +0402_00118 8,15,20,26,89,94,153,178,207,216,243,263,323,326,390,393,413,429,457,461,474,492,508,516,570,576,594,626,691,701,727,750,758,760,762,770,819,829,833,837,848,855,936,948,960,981,1000,1008 +0402_00119 20,94,107,141,153,186,207,387,481,508,533,626,727,776,789,1000,1006 +0402_00120 20,21,82,94,107,141,153,203,207,217,231,261,347,430,475,480,481,485,508,530,544,545,626,640,727,752,776,789,797,850,950,1019,1022 +0402_00121 20,94,107,153,196,207,231,326,348,390,508,531,626,629,666,727,781,1022 +0402_00122 20,94,107,124,207,390,508,588,626,727,802,948 +0402_00123 15,20,94,107,141,153,176,207,302,323,326,346,390,481,508,533,538,562,576,616,626,701,727,734,815,926 +0402_00124 20,94,107,116,141,153,207,340,341,353,440,481,508,511,626,727,776,779,789 +0402_00125 20,34,45,94,107,141,146,153,168,197,207,217,231,236,255,481,508,522,626,675,727,743,776,789,875,889,948,1009 +0402_00126 45,77,92,139,146,153,236,413,481,508,609,626,913 +0402_00127 89,562,626,719,936,962 +0402_00128 20,94,107,153,167,207,312,326,508,516,576,590,602,626,673,727,739,762,797,931,948,960 +0402_00129 20,56,94,107,153,207,263,279,293,341,353,440,481,508,511,516,626,647,655,727,737,739,762,797,948,960,981 +0402_00130 20,94,107,141,153,207,326,455,481,508,576,626,727,776,789,963 +0402_00131 20,77,94,153,281,480,481,508,530,613,626,727,752,913 +0402_00132 20,94,107,141,153,207,217,231,326,348,481,508,566,626,666,727,776,789,890 +0402_00133 20,94,105,107,113,141,153,207,210,217,231,246,341,440,481,508,530,583,626,727,776,789,940 +0402_00134 10,15,20,39,89,94,134,199,201,217,245,264,331,411,462,506,508,540,553,560,617,626,662,677,707,712,727,981,1022 +0402_00135 20,74,94,107,141,146,207,228,338,365,390,481,508,626,727,802,948 +0402_00136 20,21,77,94,104,107,141,153,207,481,508,626,727,776,789,849 +0402_00137 20,77,94,153,436,480,481,508,530,626,637,727,752,778,791,913,976 +0402_00138 20,94,107,141,207,383,481,508,626,634,727,802,948 +0402_00139 20,94,107,141,207,481,508,551,626,727,802,948,964 +0402_00140 15,20,32,33,89,94,194,216,438,508,560,626,645,662,677,727,742,776,818,936,964 +0402_00141 15,20,35,58,89,94,179,364,454,456,508,600,626,677,727,742,772,818,863,934,936 +0402_00142 20,94,128,153,480,508,516,626,727,802,897,909,927,948,998 +0402_00143 15,20,26,94,131,222,481,508,570,608,626,727,985 +0402_00144 20,77,94,107,141,153,166,207,217,221,231,301,334,390,481,508,626,727,776,779,789,849,861,969,1020 +0402_00145 20,94,128,153,270,272,480,508,516,626,641,724,727,762,871,927,948,960 +0402_00146 57,84,138,142,153,207,267,292,320,326,347,390,429,430,474,508,540,552,576,600,626,686,700,718,734,763,779,833,863,877,911,919,921,932,948,954,955,994 +0402_00147 22,85,89,153,187,229,268,300,311,326,442,461,562,626,647,651,658,719,743,786,864,936,974,986 +0402_00148 20,94,107,141,207,228,365,390,481,500,508,626,715,727,802,948,952 +0402_00149 22,85,89,153,187,266,268,311,326,351,442,461,562,626,647,658,689,719,743,757,864,936,974,986 +0402_00150 20,77,94,107,141,153,207,217,231,235,436,481,508,545,626,688,727,771,776,778,789,877,913 +0402_00151 15,20,32,69,89,94,199,411,437,438,508,587,626,662,676,677,727,776,818,936,964 +0402_00152 15,20,89,94,106,134,163,201,245,264,474,508,527,554,584,590,626,662,677,727,772,1022 +0402_00153 57,84,138,142,153,207,267,292,311,320,326,347,390,429,430,474,508,513,540,576,600,626,700,718,734,763,779,833,877,911,919,921,926,932,948,954,955,994 +0402_00154 20,77,94,107,141,153,207,231,301,343,436,481,508,509,605,626,643,702,727,778,836,877,913 +0402_00155 4,22,89,127,138,153,160,197,311,326,382,430,461,562,596,612,615,626,647,719,850,925,936,974 +0402_00156 22,85,89,153,187,266,268,311,326,351,442,461,562,626,647,658,689,719,743,757,864,936,974,986 +0402_00157 15,20,80,89,94,134,199,201,245,264,411,429,508,554,626,662,677,727,772,842,954,1022 +0402_00158 15,153,207,300,323,326,390,538,576,626,638,657,674,701,775,880,918,943,944 +0402_00159 20,77,94,107,141,153,207,217,225,231,409,424,436,458,481,508,545,626,727,771,776,778,789,913,929 +0402_00160 20,47,51,67,71,94,134,169,213,226,265,353,454,456,481,508,515,519,550,626,635,640,727,887,897,954,968,998 +0402_00161 20,51,94,107,141,153,174,207,217,231,270,294,341,353,360,481,504,508,516,545,552,626,643,727,771,776,778,789,986 +0402_00162 85,89,147,153,261,284,311,326,351,442,461,539,562,582,617,626,689,690,719,743,851,936,974,1009 +0402_00163 20,94,134,169,211,226,266,353,369,381,454,456,476,477,508,515,550,626,635,640,727,897,968,998 +0402_00164 20,59,94,107,153,207,256,326,508,576,616,626,727,802,865,948 +0402_00165 15,30,39,89,208,325,393,461,577,602,626,647,685,711,719,765,782,791,809,936,986 +0402_00166 20,39,47,55,89,134,151,245,264,276,341,481,492,506,508,516,600,662,677,727,761,767,782,836,874,886,981,986 +0402_00167 15,153,207,323,326,390,533,538,562,576,626,701,702 +0402_00168 20,94,153,156,259,261,268,313,341,480,481,508,626,651,659,727,756,862 +0402_00169 72,85,89,153,166,187,311,326,351,442,461,481,553,626,647,687,719,743,746,757,830,839,893,917,936,967,974 +0402_00170 15,26,31,39,89,126,139,153,212,263,280,301,326,390,414,461,475,549,557,626,711,719,797,806,809,855,877,936 +0402_00171 20,138,146,153,320,387,423,508,530,575,606,700,718,727,778,833,859,919,924,932,944,948 +0402_00172 69,153,207,326,390,495,538,576,626,697,704,874,892 +0402_00173 20,94,134,153,207,213,277,390,480,508,511,626,661,727,802,948 +0402_00174 20,94,126,144,172,214,305,481,508,626,727,948,977 +0402_00175 15,153,207,300,323,326,390,452,495,538,576,626,701,775,781,918,1018 +0402_00176 20,94,107,118,141,153,207,254,481,508,527,626,635,727,948,994,1006 +0402_00177 20,77,94,107,153,207,481,508,541,590,626,677,727,802,849,929,948 +0402_00178 22,85,89,153,187,197,212,218,268,311,326,351,442,461,562,612,626,647,689,719,743,757,936,974 +0402_00179 15,20,33,35,89,94,134,201,245,248,264,422,508,554,626,645,662,677,727,737,772,1022 +0402_00180 20,138,153,232,324,387,508,575,700,727,777,833,919,948,982 +0402_00181 153,207,300,326,390,538,576,577,626,775,878,918,941 +0402_00182 5,15,23,30,89,158,314,461,577,579,626,647,711,719,782,836,887,918,936,959,993 +0402_00183 20,31,86,94,134,137,223,245,351,456,489,506,508,513,626,662,672,727,731,766,866,928,930,968,971,981,997 +0402_00184 2,3,17,20,94,95,134,169,227,295,298,449,456,458,481,508,515,560,626,640,676,716,727,887,897,968 +0402_00185 20,77,93,94,153,262,424,436,480,481,497,508,530,626,727,752,778,803,913,976 +0402_00186 15,57,89,109,127,128,134,139,153,167,169,173,236,245,266,277,283,314,347,413,434,440,442,452,461,506,508,524,555,569,588,620,626,657,662,687,692,743,763,764,766,806,814,816,824,932,936,952,954,964,968,974,980 +0402_00187 20,153,207,278,291,300,325,326,390,442,448,507,508,538,576,620,626,665,727,774,775,842,898,918 +0402_00188 20,29,88,94,117,134,153,195,245,334,387,395,405,479,480,508,522,626,662,727,787,938,968 +0402_00189 20,80,94,107,134,141,207,270,342,350,458,459,481,484,508,550,562,620,626,627,640,647,676,727,733,947,968 +0402_00190 7,27,70,85,89,153,200,202,216,229,260,292,297,300,311,323,326,347,442,454,461,467,493,554,557,562,590,621,626,703,711,719,743,835,889,935,936,956,974,986 +0402_00191 6,20,94,108,134,146,194,245,289,420,436,443,452,456,479,498,508,523,626,662,727,731,766,799,896,968 +0402_00192 22,85,89,153,180,187,268,311,326,351,442,461,562,626,647,658,689,719,743,757,864,936,974,986 +0402_00193 20,94,144,153,480,508,550,596,603,626,670,727,847,948,997 +0402_00194 48,52,89,118,134,153,207,210,242,245,257,259,326,346,390,461,508,534,576,582,590,606,626,667,676,719,906,936,978 +0402_00195 6,20,94,107,134,207,251,270,300,350,390,508,523,550,620,626,640,647,676,727,733,758,866,947,968,981 +0402_00196 15,18,30,39,89,142,325,374,393,461,577,602,626,647,685,711,719,782,809,936,986 +0402_00197 153,204,207,323,326,367,390,576,626,701 +0402_00198 49,153,207,300,323,326,390,576,626,701,758,775,808 +0402_00199 20,94,107,141,153,207,254,343,437,481,508,524,626,702,727,948,994 +0402_00200 4,15,26,31,37,39,89,139,151,153,212,263,280,326,390,414,440,461,475,549,557,626,711,719,797,809,855,877,936 +0402_00201 20,70,85,89,140,153,263,297,311,326,351,442,457,461,474,492,508,510,516,527,548,626,627,643,717,719,727,743,762,790,900,936,948,960,974 +0402_00202 20,94,153,391,480,497,508,530,556,626,727,752,778,803,918,976 +0402_00203 15,20,60,85,87,89,143,153,191,201,207,311,323,326,344,347,351,390,402,410,417,442,455,461,463,500,507,508,523,538,544,562,576,605,626,665,688,689,701,719,727,743,802,863,898,905,936,974,996 +0402_00204 97,98,110,134,206,218,223,245,289,343,486,506,508,524,582,583,657,658,662,727,946,960,981,984 +0402_00205 22,46,54,60,85,87,89,153,177,187,209,229,235,266,279,282,300,311,326,347,351,410,434,442,450,461,471,555,562,626,647,658,719,729,732,743,864,884,936,974,986,994 +0402_00206 17,20,94,134,169,226,298,300,449,456,458,460,508,515,626,640,676,727,897,946,968 +0402_00207 20,68,94,134,153,226,275,298,322,328,353,414,456,508,550,580,626,640,724,727,746,780,908,909,928,968 +0402_00208 20,89,94,107,113,153,167,207,231,341,349,440,449,481,508,512,516,530,536,602,613,626,673,727,739,762,797,940,948,960 +0402_00209 19,20,138,141,153,202,207,225,231,269,387,438,481,508,547,606,688,700,713,718,727,771,776,778,813,833,919,932,948 +0402_00210 15,30,39,89,95,208,393,439,461,577,602,612,626,647,685,711,719,765,782,809,936 +0402_00211 15,153,207,278,323,326,390,508,538,576,594,626,631,650,684,701,707,817,819,850,885 +0402_00212 4,20,57,94,100,107,114,134,201,207,226,251,347,350,353,390,486,487,508,515,523,549,550,619,626,627,640,647,666,705,727,778,814,858,866,948,968 +0402_00213 20,94,107,153,207,254,321,339,390,398,508,626,694,727,948,994 +0402_00214 15,20,77,89,94,153,160,202,364,454,481,508,626,677,727,742,772,819,822,846,862,863,934,993 +0402_00215 20,93,94,107,141,153,202,207,217,231,259,261,341,463,481,508,545,626,642,659,698,704,727,756,771,776,778,789,833,915 +0402_00216 10,11,14,20,26,38,56,64,88,93,94,97,107,134,136,141,152,153,159,202,203,207,231,245,261,274,289,297,306,310,321,357,367,374,393,405,410,426,475,480,481,506,508,511,516,518,530,550,580,582,588,593,606,613,615,625,626,635,655,662,676,727,739,752,789,810,821,860,866,879,887,889,893,896,897,943,968,1005,1017 +0402_00217 7,27,70,85,89,93,153,200,202,216,260,292,297,300,311,326,347,351,442,454,461,467,493,554,557,562,590,602,621,626,689,711,719,743,835,889,935,936,956,974,986 +0402_00218 20,29,94,100,106,107,134,167,207,251,292,390,474,487,508,515,523,527,550,586,623,626,627,640,647,676,727,781,792,866,968 +0402_00219 20,44,134,138,158,191,235,369,387,487,508,550,577,590,638,700,701,708,727,790,810,843,897,898,917,946,948,968 +0402_00220 4,20,53,59,86,94,134,146,151,153,203,236,270,278,281,334,347,371,385,432,480,508,515,522,549,550,609,626,667,705,706,709,721,727,746,763,778,843,948,968,972 +0402_00221 19,20,65,88,94,107,117,127,134,141,153,195,207,387,395,405,479,481,508,562,626,662,727,776,787,789,866,968,989,1022 +0402_00222 20,128,138,153,171,207,224,272,280,347,387,434,497,508,511,526,575,627,654,700,727,733,762,827,833,886,919,948,993,1019 +0402_00223 15,20,32,33,79,89,94,233,237,508,559,566,626,645,662,677,727,772 +0402_00224 7,22,60,64,85,87,89,133,140,153,176,187,198,260,311,326,347,351,402,410,442,461,467,471,498,523,554,562,626,647,651,658,689,702,719,727,743,755,789,835,888,936,962,974,986,994 +0402_00225 15,20,32,79,89,94,199,233,237,411,438,508,626,662,677,727,772,924 +0402_00226 20,94,129,134,169,176,201,438,456,481,508,550,617,626,635,716,727,862,887,897,947,968 +0402_00227 15,43,89,163,225,291,461,495,506,531,562,593,626,665,666,700,711,719,746,747,782,936,963,974,997 +0402_00228 20,94,107,141,153,174,207,217,225,231,270,276,341,360,409,480,481,504,508,516,545,552,626,643,677,722,727,771,776,778,789,986 +0402_00229 19,20,24,56,57,65,80,86,89,113,134,139,144,153,155,159,167,172,173,186,204,207,212,269,270,275,287,298,300,313,319,347,353,360,364,366,369,387,390,401,405,415,422,423,436,442,461,467,475,481,486,492,499,502,508,516,524,525,530,535,548,554,555,558,566,574,580,588,599,603,607,625,626,629,653,660,664,678,688,690,692,719,727,728,749,751,755,761,763,783,831,860,887,888,891,900,912,914,917,925,929,936,948,954,960,963,968,974,975,977,980,990 +0402_00230 20,29,33,85,89,90,94,107,121,153,168,179,187,207,263,265,267,311,326,347,432,442,461,467,474,492,508,516,522,622,626,632,634,647,654,687,719,727,743,762,802,822,936,948,960,974 +0402_00231 134,153,245,326,368,372,420,454,479,506,508,582,592,626,660,662,727,771,786,812,837,881,896,937,956,968,981 +0402_00232 15,20,22,32,89,94,329,438,474,508,590,613,626,662,677,727,776,818,936,944,964 +0402_00233 7,27,60,64,70,85,87,89,140,153,202,260,292,297,311,326,347,351,402,410,442,461,467,471,523,554,562,626,689,719,727,743,789,835,888,889,935,936,962,974,986 +0402_00234 20,94,107,153,206,207,254,326,445,508,576,626,671,727,744,832,948,994 +0402_00235 13,20,94,144,153,216,240,305,357,373,413,508,626,727,948,977,994 +0402_00236 15,26,39,61,72,89,118,139,153,212,263,280,326,414,448,461,475,492,620,626,659,711,719,797,809,855,898,919,936 +0402_00237 20,85,89,95,99,134,153,155,159,212,218,232,275,288,310,311,319,326,341,351,368,385,387,405,422,432,442,461,470,481,508,524,626,710,719,727,743,766,773,894,901,936,968,974 +0402_00238 19,56,57,65,76,89,109,134,139,153,155,159,172,173,177,197,212,266,319,347,351,387,401,405,422,436,442,461,481,486,508,524,525,555,558,566,580,588,625,626,629,653,678,690,692,719,728,743,755,763,783,874,887,935,936,954,960,968,974,975,980,990,997 +0402_00239 26,85,89,139,153,181,200,216,229,232,260,269,300,311,323,326,343,347,399,442,452,461,467,469,493,557,562,590,621,625,626,646,657,698,703,711,719,743,829,846,855,878,936,974 +0402_00240 20,46,53,94,144,153,341,355,480,481,508,541,596,603,626,670,675,678,727,783,948,978 +0402_00241 15,63,109,134,157,201,245,439,506,508,524,526,662,675,686,727,741,849,940,948 +0402_00242 10,45,89,134,153,188,207,210,245,267,287,326,390,426,460,461,464,508,534,573,576,582,626,656,676,827,873,1022 +0402_00243 4,20,57,94,107,124,134,169,201,207,226,347,350,353,390,444,478,479,508,515,549,550,554,619,626,640,647,666,705,727,743,778,814,858,948,968,978 +0402_00244 15,85,89,153,180,217,311,326,351,413,442,461,462,542,545,548,622,626,631,711,719,733,782,858,936 +0402_00245 18,20,94,128,137,153,159,270,366,391,439,480,497,501,508,516,530,556,584,626,727,734,752,778,803,871,918,927,976,1007 +0402_00246 45,92,146,153,236,326,508,609,626,666,710,713 +0402_00247 20,94,134,169,239,245,385,405,456,508,550,585,626,727,739,798,897,914,931,947,968 +0402_00248 20,94,177,234,315,469,508,516,551,626,727,829,850,948 +0402_00249 4,20,94,134,163,169,201,226,347,353,454,456,486,508,515,549,550,626,635,640,666,705,727,778,800,856,858,897,948,968,998,999 +0402_00250 20,21,94,153,237,417,466,478,480,508,530,626,727,752,762,948 +0402_00251 20,94,134,153,158,271,326,401,420,456,461,508,529,552,555,568,584,626,629,712,727,748,833,968,1002 +0402_00252 20,77,94,153,254,326,480,508,592,596,603,626,642,666,670,690,727,768,777,844,987 +0402_00253 20,94,107,126,141,153,207,292,347,481,498,508,544,626,686,727,762,776,789,861,886,948,977,989 +0402_00254 20,30,85,89,147,153,208,212,229,238,263,282,284,311,326,442,461,474,490,492,508,516,626,719,725,727,743,762,764,790,936,948,960,967,974 +0402_00255 52,89,134,206,207,242,245,278,346,390,461,508,534,543,582,606,626,650,667,683,684,719,828,850,906,936,953,978,979 +0402_00256 20,29,94,134,169,298,454,456,487,508,515,550,586,596,619,626,640,676,727,781,792,897,898,968,1011 +0402_00257 20,94,119,134,272,423,452,456,461,467,508,626,727,731,735,799,950,968 +0402_00258 26,43,46,54,60,85,87,89,94,139,153,209,263,311,326,347,351,402,410,412,414,442,450,461,471,493,523,549,555,557,562,574,626,672,689,719,729,732,743,755,829,855,936,937,974,979,994 +0402_00259 20,94,129,134,169,456,508,550,620,626,635,640,676,727,733,897,947,966,968,1002 +0402_00260 20,85,89,116,153,187,231,260,263,311,326,351,442,461,474,492,508,516,626,643,647,687,719,727,743,757,762,790,902,936,946,948,960,974 +0402_00261 5,20,21,22,56,77,88,94,107,117,134,153,195,207,281,338,366,387,395,405,468,479,481,508,516,530,611,626,655,662,668,727,739,757,787,806,829,866,913,950,968,989 +0402_00262 15,19,20,34,56,57,65,89,104,134,139,153,155,159,172,173,177,194,197,212,240,257,269,300,319,340,341,347,351,364,382,387,401,405,422,432,436,442,461,465,475,479,481,486,492,508,509,524,525,555,558,566,580,603,625,626,629,633,653,655,657,678,680,687,690,692,707,719,723,727,728,733,755,757,763,764,783,793,838,842,847,860,874,887,900,935,936,954,960,968,974,975,980,990,997 +0402_00263 85,89,134,153,245,311,326,332,351,406,432,442,461,508,528,534,600,626,672,690,704,707,719,795,805,837,906,936 +0402_00264 15,57,89,109,127,128,134,139,153,173,185,220,245,266,283,301,303,314,340,347,379,413,442,461,477,506,508,524,533,555,569,575,582,588,626,638,649,662,671,675,687,692,743,763,806,814,816,824,874,918,932,936,948,954,964,968,974,980 +0402_00265 20,94,153,259,261,341,480,481,488,508,530,563,626,659,698,704,727,752,756,778,833,914,915,976,1020 +0402_00266 20,77,94,107,153,167,180,207,225,231,424,436,458,481,504,508,512,516,602,613,626,637,673,727,739,762,778,797,897,913,948,960 +0402_00267 19,24,47,56,57,60,65,66,85,87,89,134,139,153,155,159,172,173,177,197,212,257,269,300,311,319,326,347,351,364,387,401,402,405,410,422,436,442,461,475,481,486,492,508,523,524,525,527,555,558,562,565,566,580,625,626,629,653,678,689,690,692,719,728,743,755,763,783,826,860,874,887,894,900,915,935,936,954,960,964,968,974,975,980,990,997 +0402_00268 20,94,107,207,247,370,508,516,626,657,686,727,739,762,797,802,948,960,973 +0402_00269 15,24,47,57,60,66,85,87,89,127,128,134,139,153,173,185,220,245,269,283,300,301,303,311,314,326,340,347,351,364,379,402,410,413,442,461,475,477,492,506,508,523,524,527,533,555,562,565,569,575,582,626,638,649,662,671,675,687,689,692,719,743,763,806,814,824,826,860,874,894,900,915,918,932,936,948,954,964,968,974,980 +0402_00270 20,94,153,270,272,360,409,480,508,516,517,530,626,632,633,643,727,730,752,762,778,948,960,976,990 +0402_00271 15,50,57,64,67,70,89,109,120,127,128,129,131,132,134,139,153,163,168,173,245,266,283,309,314,319,337,347,405,413,422,442,461,481,486,506,508,524,555,582,588,615,626,631,662,669,687,692,743,763,783,791,792,814,816,824,853,860,868,887,889,932,936,954,964,968,974,980 +0402_00272 19,56,57,65,89,134,139,147,153,155,159,172,173,177,197,212,257,269,284,300,319,347,351,364,387,401,405,419,422,436,442,461,475,481,486,492,508,524,525,555,558,566,580,603,617,625,626,629,653,678,690,692,719,728,740,755,763,783,817,851,860,874,887,900,935,936,954,960,968,974,975,980,990,997 +0402_00273 20,68,94,114,134,211,240,283,304,353,425,456,481,487,508,510,534,545,550,626,640,726,727,781,887,928,937,968 +0402_00274 70,85,89,115,134,139,146,153,201,245,252,269,311,326,338,379,403,405,422,442,452,459,460,461,465,480,481,508,510,523,524,525,539,560,596,615,626,657,716,765,773,816,833,852,868,887,919,920,928,952,968,974,1009,1012 +0402_00275 1,26,39,46,54,60,63,85,87,89,94,139,153,161,162,174,177,183,209,229,278,279,282,287,300,311,313,326,347,351,385,410,434,442,450,461,464,471,486,496,499,523,551,555,557,562,626,654,719,729,732,743,753,829,852,868,936,974,994,1015 +0402_00276 20,56,94,105,107,128,129,131,141,153,207,217,231,254,257,270,365,366,375,399,480,481,508,516,530,583,612,626,674,692,727,739,757,776,789,812,829,871,917,927,947,948,994 +0402_00277 20,35,94,107,110,118,141,153,207,231,250,254,363,447,481,484,508,552,626,635,727,855,915,949 +0402_00278 21,22,59,152,153,259,326,360,516,626,666,932 +0402_00279 20,94,128,141,153,186,207,257,270,371,387,478,480,481,508,516,533,626,692,727,776,812,871,872,917,927,941,1006 +0402_00280 1,26,39,60,85,87,89,94,139,153,162,174,183,270,287,311,313,326,347,351,385,402,410,442,461,464,486,496,499,523,551,557,562,626,689,719,743,753,829,868,936,974,1015 +0402_00281 19,20,94,107,134,141,153,207,213,247,319,326,387,395,405,481,486,508,524,576,626,686,705,727,741,776,789,925,947,948,968,986,989 +0402_00282 98,134,188,206,223,240,245,249,317,405,422,479,506,508,517,532,580,582,654,662,727,778,787,884,950,968,981,984,1012 +0402_00283 34,85,89,114,153,200,229,254,300,311,323,326,347,361,442,461,493,549,562,626,673,703,719,743,916,936,948,974 +0402_00284 20,94,107,141,207,228,241,365,481,508,626,727,802,828,948,963 +0402_00285 47,134,195,203,245,270,405,422,481,506,508,552,578,587,604,662,668,686,789,887,899,914,968 +0402_00286 20,62,94,107,131,141,153,207,217,231,476,481,508,613,626,727,776,789,948,994 +0402_00287 26,44,66,82,85,89,94,129,139,153,158,162,177,182,183,220,229,243,279,300,311,313,326,328,343,347,351,385,392,435,442,443,451,461,464,471,486,496,499,547,555,557,562,587,626,642,666,719,743,753,829,861,868,908,936,974,994,1015 +0402_00288 19,20,91,93,94,107,134,141,153,207,226,262,270,281,353,369,381,476,481,482,508,515,528,550,601,604,626,640,727,776,789,808,968,977,989 +0402_00289 20,71,94,134,153,203,226,262,270,281,334,353,369,381,432,476,480,508,515,522,550,571,601,626,640,727,960,968 +0402_00290 19,20,91,94,107,134,138,141,153,207,226,270,281,304,353,412,417,453,474,481,482,508,515,528,550,626,640,657,697,710,727,766,776,789,808,819,937,968,971,977,989 +0402_00291 85,89,96,103,125,132,134,139,153,159,164,197,212,223,245,307,311,319,326,337,351,368,387,388,390,401,405,422,442,461,506,508,524,582,585,626,631,645,662,696,710,719,727,731,743,783,848,867,936,968,974,981,990,1007 +0402_00292 20,94,107,141,153,188,206,207,217,231,310,363,423,481,508,581,626,727,776,789,881,915,948,992,1015 +0402_00293 15,20,32,89,94,199,233,237,262,276,404,411,427,438,473,508,626,662,677,727,772,876,889,924 +0402_00294 20,56,94,107,153,186,207,387,403,508,516,626,647,655,706,727,739,762,797,863,948,960,1006 +0402_00295 134,169,189,245,251,390,403,452,479,506,508,662,663,675,766,837,968,981,997 +0402_00296 20,47,74,94,96,134,392,405,437,456,487,508,550,580,585,605,626,670,681,727,839,855,968 +0402_00297 20,75,94,106,144,153,298,373,480,508,545,626,727,767,948,977 +0402_00298 20,21,94,134,141,148,177,188,226,268,304,353,369,371,381,430,469,476,508,510,515,550,551,598,626,640,712,727,735,825,850,968 +0402_00299 20,138,153,207,266,387,390,434,508,511,526,575,615,626,627,682,700,707,725,727,779,833,919,932,948 +0402_00300 20,81,94,116,134,169,170,272,385,393,405,456,487,508,550,585,619,626,725,727,897,898,922,968,1000 +0402_00301 20,44,57,67,71,72,75,77,89,123,132,134,137,139,145,153,159,168,173,177,197,209,212,235,245,257,269,276,297,300,304,315,317,319,341,347,351,359,364,387,401,405,406,422,432,436,442,443,461,475,479,481,486,487,492,508,524,528,544,550,555,582,603,612,614,626,627,631,662,669,692,699,704,719,721,727,745,763,783,787,795,804,810,836,843,860,866,871,874,881,897,898,899,900,918,936,954,968,974,980,997,1005 +0402_00302 20,94,107,141,153,188,206,207,217,231,310,363,423,481,508,581,626,727,776,789,881,915,948,992,1015 +0402_00303 88,117,134,141,153,195,207,326,365,387,395,405,423,479,481,557,576,625,626,662,787,819,866,867,960,968,989 +0402_00304 20,77,118,153,270,272,360,364,424,436,480,481,508,516,630,632,633,643,727,762,778,913,948,960 +0402_00305 20,94,113,134,153,231,270,281,353,481,492,508,512,522,549,550,591,620,626,640,676,702,719,727,733,947,968,970 +0402_00306 13,20,94,144,153,266,305,318,373,434,508,568,626,727,948,994 +0402_00307 15,19,56,57,65,89,109,127,128,134,139,153,172,173,266,283,314,319,347,405,413,422,436,442,461,480,481,486,508,524,525,555,558,566,580,588,625,626,629,678,687,690,692,717,728,743,755,763,781,783,794,814,816,824,887,932,936,954,960,964,968,974,975,980,1021 +0402_00308 19,20,40,94,107,134,141,153,207,270,281,481,482,508,528,550,558,620,626,640,676,727,733,747,776,789,819,947,968,970,989 +0402_00309 19,20,40,94,107,134,141,153,207,270,281,481,482,508,528,550,558,620,626,640,676,727,733,747,776,789,819,947,968,970,989 +0402_00310 85,89,134,139,153,159,197,212,245,274,311,326,351,387,390,401,405,442,452,460,461,465,481,508,523,524,560,596,615,626,631,657,681,710,716,719,743,765,807,833,887,928,936,952,968,974 +0402_00311 20,27,29,75,94,134,153,226,235,241,334,353,423,469,480,508,515,522,534,550,626,640,665,676,718,719,727,758,777,947,968 +0402_00312 20,32,94,107,153,188,196,207,211,231,320,363,390,508,531,626,635,727,881,915,948,992,1015,1022 +0402_00313 20,35,94,107,134,153,196,207,208,270,281,390,508,531,550,558,613,620,626,640,676,678,727,733,819,947,968,970,976,989 +0402_00314 20,68,94,134,153,211,283,296,322,328,342,353,456,487,508,534,546,550,626,640,727,781,791,849,928,968 +0402_00315 38,48,64,88,103,134,245,274,289,394,405,424,449,481,506,508,511,580,582,585,605,609,615,617,640,662,726,821,860,866,887,889,937,943,968 +0402_00316 4,20,47,94,133,134,169,236,284,328,347,456,458,508,515,549,626,640,705,727,778,800,822,856,897,948,968 +0402_00317 20,22,94,96,107,124,134,145,167,169,207,311,358,390,421,487,508,550,601,626,647,727,968,973,978 +0402_00318 20,94,315,449,508,626,692,719,727,755,762,850,916,930,948 +0402_00319 35,83,134,173,220,245,248,317,374,385,405,421,422,481,506,508,557,622,662,668,686,738,887,948,958,968 +0402_00320 20,29,68,94,134,170,181,226,352,353,456,489,496,508,515,550,626,635,640,657,665,676,727,928,947,968 +0402_00321 15,20,36,48,94,134,170,225,245,272,283,317,353,387,420,442,456,484,487,506,508,513,550,591,626,634,640,654,662,672,727,731,781,806,828,866,893,899,901,968,972 +0402_00322 20,81,94,116,128,134,153,170,197,206,256,270,272,359,374,382,385,393,405,425,445,480,487,508,516,550,585,626,680,725,727,871,897,898,922,927,968 +0402_00323 20,39,49,94,107,141,153,171,207,266,481,508,527,545,626,727,776,789,802,948 +0402_00324 85,89,134,139,153,159,167,169,197,212,227,236,245,277,285,311,326,351,361,387,390,401,434,442,452,461,506,508,524,569,626,630,657,662,710,719,743,766,806,936,952,968,974 +0402_00325 20,84,94,107,141,145,153,207,228,242,254,294,365,481,508,598,626,727,802,948,994 +0402_00326 25,96,134,146,188,211,236,265,315,481,487,492,505,508,545,550,551,609,626,699,734,873,887,968 +0402_00327 20,39,49,94,107,141,153,171,207,266,481,508,527,545,626,727,776,789,802,948 +0402_00328 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105,134,153,182,220,283,328,353,367,487,546,550,565,626,640,781,909,934,948,968 +0402_00491 20,62,94,153,283,391,469,480,497,508,530,556,626,727,752,755,778,803,826,948,976,994 +0402_00492 20,62,94,107,153,196,207,225,231,269,283,329,390,411,454,508,531,556,626,707,727,755,778,826,948,994,1022 +0402_00493 1,20,134,139,153,231,251,270,281,291,300,347,458,508,522,549,550,620,626,640,676,702,727,733,927,947,948,968,970 +0402_00494 4,20,134,151,163,201,226,300,347,353,481,484,486,508,515,549,550,626,635,640,666,705,727,778,800,840,858,873,881,897,948,968,1004,1023 +0402_00495 134,223,283,353,405,474,487,500,503,514,550,561,566,577,580,585,589,605,626,640,701,725,738,781,847,867,935,968 +0402_00496 20,104,107,134,153,155,199,257,260,270,272,330,333,347,360,372,383,421,425,479,505,508,515,516,522,541,549,550,591,595,633,654,662,704,727,762,778,786,797,812,813,833,843,896,940,948,960,968 +0402_00497 39,96,134,188,272,278,282,349,383,389,402,479,487,503,508,550,654,662,714,762,786,797,798,814,824,850,896,909,968,980 +0402_00498 17,62,134,260,266,347,425,505,515,549,590,626,640,676,699,778,813,948,950,968 +0402_00499 20,62,94,107,153,207,231,252,344,445,476,507,508,626,677,727,832,948,994 +0402_00500 17,26,72,122,134,160,212,226,304,405,515,550,620,626,640,676,698,712,733,741,763,787,825,850,907,946,947,968 +0402_00501 20,69,101,102,103,114,134,138,144,153,158,207,249,263,270,353,360,363,372,373,384,404,453,461,465,476,497,508,514,516,552,570,581,593,629,657,662,670,685,706,713,746,748,809,837,847,850,881,915,948,968,983,984,989,998,1012 +0402_00502 4,15,20,68,71,89,110,115,124,134,138,146,153,154,172,175,190,236,237,268,269,270,289,347,371,374,407,430,481,500,508,515,516,520,524,532,549,550,558,609,622,691,694,700,705,709,727,757,772,778,863,874,930,938,948,964,968,976,994,1004 +0402_00503 15,20,63,68,71,94,96,126,134,155,276,298,315,322,328,403,420,456,487,508,550,569,577,606,616,626,640,725,727,739,778,928,935,968 +0402_00504 134,138,220,226,304,325,344,353,417,453,474,508,515,542,550,556,626,640,654,657,686,697,745,802,819,937,948,968,989 +0402_00505 96,134,153,272,326,342,372,383,389,408,479,487,503,522,550,603,626,654,662,666,675,714,762,778,786,797,812,813,853,893,896,940,968 +0402_00506 20,45,62,85,94,96,134,145,153,178,199,270,312,354,421,480,487,497,508,530,550,588,626,727,752,778,786,803,851,968,976,977 +0402_00507 7,17,20,62,74,95,133,134,146,153,172,198,220,226,227,236,270,343,360,430,461,498,508,516,522,532,539,542,550,551,553,643,686,727,751,772,778,826,869,879,948,968,994 +0402_00508 71,96,134,153,272,278,325,372,383,389,456,479,487,503,508,550,603,654,662,714,762,774,777,778,786,791,797,812,850,868,869,893,896,968,997 +0402_00509 20,62,63,67,69,71,72,91,94,96,107,114,134,153,160,168,207,241,242,243,270,272,281,299,322,330,335,336,405,413,434,467,470,487,503,508,524,530,540,543,548,550,603,626,652,654,662,670,672,714,727,746,759,778,794,802,826,830,872,877,882,885,910,936,948,963,968,994,1016 +0402_00510 2,19,96,134,153,272,323,372,383,389,420,479,487,503,541,550,556,603,654,662,714,729,742,762,770,778,786,797,812,835,893,896,909,942,968 +0402_00511 20,56,62,69,94,105,107,112,128,129,141,153,207,217,231,242,257,270,274,279,283,334,342,354,363,365,366,474,480,481,494,508,516,530,556,583,626,674,680,692,727,736,739,755,757,776,778,786,789,812,824,826,829,871,915,917,923,927,947,948,994 +0402_00512 84,89,96,106,134,159,175,215,234,245,260,273,311,373,487,503,506,508,550,638,662,786,796,797,804,836,908,948,968 +0402_00513 20,134,151,153,176,201,219,347,394,481,505,508,544,550,617,635,663,665,699,716,727,736,862,878,887,897,945,948,968,994 +0402_00514 20,22,94,96,107,134,145,153,167,207,263,298,365,369,378,390,421,434,487,508,515,516,517,550,555,626,647,649,727,777,781,802,848,897,898,903,948,962,968,1006,1011 +0402_00515 20,62,94,153,283,391,480,497,508,530,556,626,727,752,755,778,781,803,826,918,948,976,994 +0402_00516 18,20,62,94,128,137,153,159,270,283,366,439,480,497,501,508,516,530,556,584,626,727,734,755,778,781,826,871,918,927,948,994,1007 +0402_00517 20,62,94,153,283,391,480,497,508,530,556,626,727,752,755,778,781,803,826,918,948,976,994 +0402_00518 15,20,89,90,137,153,252,339,341,440,463,481,497,508,530,547,569,659,662,664,727,737,772,773,778,820,940,951,998,1008 +0402_00519 20,51,53,62,68,88,104,134,136,152,153,172,181,206,207,227,230,235,265,278,292,346,347,365,366,390,392,458,508,515,516,530,550,586,597,614,626,649,657,663,683,705,709,727,750,757,762,774,779,790,800,802,813,829,887,915,948,968,994,1019 +0402_00520 96,112,134,189,205,223,390,427,452,479,487,503,550,566,662,678,705,719,786,797,968 +0402_00521 20,88,94,153,326,391,411,480,497,508,530,556,626,662,666,727,752,778,803,918,942,976 +0402_00522 14,20,27,60,134,153,188,231,317,370,405,415,422,443,463,479,486,510,511,516,542,580,640,662,663,691,698,705,750,757,762,764,787,820,828,850,905,935,948,960,968,971,989,1001,1006 +0402_00523 44,48,74,105,134,220,317,366,367,405,406,408,422,479,515,532,596,599,662,686,744,787,795,797,948,968,1018 +0402_00524 5,15,20,26,35,49,60,64,76,85,87,89,94,118,153,163,180,182,207,222,228,231,252,261,271,281,285,290,316,326,351,401,408,413,424,437,459,480,499,508,530,551,552,602,609,626,668,690,710,726,727,738,752,753,758,759,772,782,802,818,850,860,936,948,949,962,964,976,999,1009 +0402_00525 20,64,96,134,141,153,168,189,200,207,269,272,347,372,383,384,389,407,408,442,479,481,487,503,505,508,544,550,603,615,654,662,663,714,727,762,776,778,786,797,812,863,893,896,931,948,968,989,994 +0402_00526 20,96,134,153,248,251,272,291,300,347,372,383,389,437,479,487,503,508,516,522,549,550,603,640,654,662,684,714,727,755,762,778,786,797,812,893,896,906,948,968 +0402_00527 15,20,21,25,26,36,61,72,85,89,117,129,134,139,141,148,153,208,216,222,245,255,302,305,313,315,326,351,357,358,399,401,408,449,458,472,499,508,513,566,603,626,627,648,649,681,713,727,733,749,751,755,768,772,782,801,836,852,855,862,898,926,948,968,973,1019,1022 +0402_00528 20,62,124,128,138,140,153,171,207,224,272,283,306,319,347,358,370,387,434,437,497,508,511,526,530,556,575,627,640,700,727,733,748,755,778,781,826,827,833,918,919,948,994 +0402_00529 25,96,134,136,139,145,146,172,188,202,236,245,257,305,381,421,461,467,485,487,508,516,530,545,550,560,577,578,595,609,626,736,749,781,802,824,873,907,908,924,935,968,971,991,1015 +0402_00530 15,20,25,26,72,85,89,95,102,134,141,148,153,155,205,211,212,222,233,245,255,305,315,326,351,357,358,394,399,408,413,469,499,508,513,517,527,566,603,610,626,701,704,727,744,755,766,768,772,774,783,801,819,822,836,847,855,898,926,936,948,968,988,1009,1011,1019,1022 +0402_00531 20,62,134,138,151,153,219,229,245,265,347,394,430,473,508,544,550,592,620,626,635,640,665,676,727,733,879,897,947,948,966,968,994 +0402_00532 20,24,49,94,107,134,139,153,197,207,263,270,281,308,350,378,508,517,550,558,588,611,626,647,651,727,744,790,802,948,968,989 +0402_00533 15,26,29,52,60,62,72,96,107,134,153,160,180,190,222,237,241,245,270,272,281,322,335,336,340,365,405,409,421,451,459,470,487,508,524,540,543,548,550,585,603,652,654,658,662,666,687,713,714,718,746,759,772,778,786,794,826,827,855,874,885,889,936,940,948,955,958,963,968,985,994,1016 +0402_00534 20,62,94,153,165,187,207,231,254,261,416,480,508,526,530,589,626,727,752,778,809,826,866,876,948,972,977,994,1017 +0402_00535 15,20,89,108,134,144,151,153,154,160,171,190,207,230,240,254,263,291,347,365,433,434,445,460,461,474,481,492,505,508,510,516,540,544,663,687,714,727,741,761,762,767,781,802,807,878,896,914,948,958,960,968,994,1012 +0402_00536 20,39,96,134,153,248,272,343,347,372,383,387,389,437,449,479,487,503,505,508,516,522,544,550,566,603,640,654,662,663,684,714,727,762,778,786,797,812,893,896,906,948,968,994 diff --git a/processed_data/0402/0402_fingerprints_maccs_canonical_success.tsv b/processed_data/0402/0402_fingerprints_maccs_canonical_success.tsv new file mode 100644 index 000000000..df2b565a8 --- /dev/null +++ b/processed_data/0402/0402_fingerprints_maccs_canonical_success.tsv @@ -0,0 +1,537 @@ +id bits.on +0402_00001 29,43,48,69,72,89,102,106,112,124,126,127,130,131,136,139,140,143,146,148,150,152,157,159,163,164,165 +0402_00002 29,38,43,48,57,62,65,69,72,75,77,79,80,83,84,85,89,90,91,92,95,96,97,98,102,105,106,109,110,112,117,120,121,122,124,126,127,130,131,132,133,135,136,137,139,140,142,143,146,148,150,151,152,153,155,156,157,158,159,161,162,163,164,165 +0402_00003 29,37,38,43,48,53,54,57,62,65,69,72,75,77,80,83,84,85,89,90,91,92,95,96,97,98,102,106,109,110,112,113,117,120,121,122,124,126,127,130,131,132,133,135,136,137,139,140,142,143,144,146,148,150,151,152,153,154,155,156,157,158,159,161,162,163,164,165 +0402_00004 29,37,43,48,53,54,57,62,65,69,72,75,77,80,83,85,89,90,91,92,95,96,97,98,102,106,109,110,112,113,117,120,121,122,124,126,127,130,131,132,133,136,137,139,140,142,143,144,146,148,150,151,152,153,154,155,156,157,158,159,161,162,163,164,165 +0402_00005 29,43,48,53,54,69,72,89,90,91,102,104,106,109,112,123,124,126,130,131,132,136,139,140,146,148,152,153,154,155,157,159,164 +0402_00006 53,54,66,72,89,90,91,104,112,123,131,132,136,139,140,146,152,154,155,157,159,164 +0402_00007 50,76,90,91,99,104,123,131,132,136,139,140,146,154,155,157,159,164 +0402_00008 29,34,43,48,69,72,76,99,102,106,112,123,124,126,130,131,136,139,140,146,148,152,154,157,159,164 +0402_00009 29,37,43,48,53,57,62,65,69,72,75,77,80,83,85,89,90,91,92,96,97,98,102,104,106,109,110,111,112,113,117,120,121,122,124,126,127,128,129,130,131,132,133,136,137,139,140,142,143,144,146,148,150,151,152,153,154,155,156,157,158,159,161,162,163,164,165 +0402_00010 53,54,72,89,90,91,104,123,131,132,136,139,140,146,152,154,155,157,159,164 +0402_00011 29,38,43,48,53,54,57,62,65,69,72,75,77,79,80,83,85,89,90,91,92,95,96,97,98,102,105,106,109,110,112,113,117,120,121,122,124,126,127,130,131,132,133,136,137,139,140,142,143,146,148,150,151,152,153,154,155,156,157,158,159,161,162,163,164,165 +0402_00012 29,37,48,53,54,57,62,65,69,72,75,77,80,83,85,89,90,91,92,95,96,97,98,102,106,109,110,112,113,117,120,121,122,123,124,126,127,130,131,132,133,136,137,139,140,142,143,144,145,146,148,150,151,152,153,154,155,156,157,158,159,161,162,163,164,165 +0402_00013 25,29,38,43,48,53,54,57,62,65,69,72,75,77,79,80,83,84,85,89,90,91,92,95,96,97,98,102,105,106,109,110,112,113,117,120,121,122,124,126,127,130,131,132,133,135,136,137,139,140,142,143,146,148,150,151,152,153,154,155,156,157,158,159,161,162,163,164,165 +0402_00014 29,43,48,54,69,72,89,90,102,104,106,109,112,123,124,126,130,131,132,136,139,140,146,148,152,153,154,155,157,159,164 +0402_00015 29,43,48,53,69,72,82,89,90,91,102,106,109,112,123,124,126,130,131,132,136,139,140,146,148,152,153,154,155,157,159,164 +0402_00016 29,37,38,43,48,53,54,57,62,65,69,72,75,77,80,83,84,85,89,90,91,92,95,96,97,98,102,106,109,110,112,113,117,120,121,122,124,126,127,130,131,132,133,135,136,137,139,140,142,143,144,146,148,150,151,152,153,154,155,156,157,158,159,161,162,163,164,165 +0402_00017 90,91,104,123,131,132,136,139,140,146,154,155,157,159,164 +0402_00018 29,37,43,48,53,54,57,62,65,69,72,75,77,80,83,85,89,90,91,92,95,96,97,98,102,106,109,110,112,113,117,120,121,122,124,126,127,130,131,132,133,136,137,139,140,142,143,144,146,148,150,151,152,153,154,155,156,157,158,159,161,162,163,164,165 +0402_00019 29,43,48,53,69,89,102,104,106,112,123,124,130,131,132,136,139,140,146,148,153,154,155,157,159,164 +0402_00020 29,37,38,43,48,53,57,62,65,69,72,75,77,80,83,84,85,89,90,92,96,97,98,102,104,106,109,110,111,112,113,117,120,121,122,124,126,127,128,129,130,131,132,133,135,136,137,139,140,142,143,144,146,148,150,151,152,153,154,155,156,157,158,159,161,162,163,164,165 +0402_00021 53,54,72,89,123,131,136,139,140,146,152,154,157,159,164 +0402_00022 99,123,131,136,139,140,146,154,157,159,164 +0402_00023 53,89,104,123,131,132,136,139,140,146,154,155,157,159,164 +0402_00024 53,89,91,104,123,131,132,136,139,140,146,152,154,155,157,159,164 +0402_00025 29,38,43,48,53,54,57,62,65,69,72,75,77,79,80,83,85,89,90,91,92,95,96,97,98,102,105,106,109,110,112,113,117,120,121,122,124,126,127,130,131,132,133,136,137,139,140,142,143,146,148,150,151,152,153,154,155,156,157,158,159,161,162,163,164,165 +0402_00026 29,43,48,54,69,84,89,90,95,102,104,106,109,111,112,123,124,126,130,131,136,139,140,146,148,151,153,154,155,156,157,158,159,161,164 +0402_00027 34,50,76,90,99,104,123,131,132,136,139,140,146,154,155,157,159,164 +0402_00028 29,43,48,53,54,69,72,82,89,90,91,102,104,106,109,112,124,126,130,131,132,136,138,139,140,146,148,152,153,154,155,157,159,164 +0402_00029 53,54,72,89,123,131,136,139,140,146,152,154,157,159,164 +0402_00030 29,43,48,53,54,57,69,72,83,89,90,91,96,102,106,109,112,123,124,126,127,130,131,132,137,139,140,143,146,148,150,152,153,155,157,159,164,165 +0402_00031 53,54,72,89,90,104,123,131,132,136,139,140,146,152,154,155,157,159,164 +0402_00032 25,29,38,43,48,53,54,57,62,65,69,72,75,77,79,80,83,84,85,89,90,91,92,95,96,97,98,102,105,106,109,110,112,113,117,120,121,122,124,126,127,130,131,132,133,135,136,137,139,140,142,143,146,148,150,151,152,153,154,155,156,157,158,159,161,162,163,164,165 +0402_00033 53,54,66,72,89,90,104,112,115,123,131,132,136,139,140,146,152,154,155,157,159,160,164 +0402_00034 90,104,123,131,132,136,139,140,146,147,154,155,157,159,164 +0402_00035 53,54,72,89,123,131,136,139,140,146,152,154,157,159,164 +0402_00036 29,43,48,53,54,57,69,72,89,90,91,98,102,106,109,112,123,124,126,127,130,131,132,137,139,140,143,146,148,150,152,153,155,157,159,163,164,165 +0402_00037 29,43,48,53,54,57,69,72,82,89,90,91,98,102,106,109,112,123,124,126,127,130,131,132,137,139,140,143,146,148,150,152,153,155,157,159,163,164,165 +0402_00038 29,43,48,53,69,72,82,89,90,91,102,106,109,112,124,126,130,131,132,138,139,140,146,148,152,153,155,157,159,164 +0402_00039 90,91,104,118,123,131,132,136,139,140,146,147,154,155,157,159,164 +0402_00040 53,72,82,88,90,123,131,132,136,139,146,152,153,154,155,157,159,164 +0402_00041 53,89,123,131,136,139,140,146,154,157,159,160,164 +0402_00042 53,54,72,89,123,131,136,139,140,146,152,154,157,159,164 +0402_00043 72,90,91,104,118,123,131,132,136,139,140,146,147,152,154,155,157,159,164 +0402_00044 54,90,91,92,95,104,108,110,111,117,123,131,132,136,139,140,146,147,151,154,155,156,157,158,159,160,161,164 +0402_00045 90,104,115,123,131,132,136,139,140,146,154,155,157,159,160,164 +0402_00046 53,72,89,123,131,136,139,140,146,152,154,157,159,164 +0402_00047 72,90,91,104,123,131,132,136,139,140,146,147,152,154,155,157,159,164 +0402_00048 29,37,38,43,48,57,62,65,69,72,75,77,80,82,83,84,85,89,91,92,95,96,97,98,102,106,109,110,112,113,117,120,121,122,124,126,127,130,131,132,133,135,136,137,139,140,142,143,144,146,148,150,151,152,153,154,155,156,157,158,159,161,162,163,164,165 +0402_00049 29,37,38,43,48,53,54,57,62,65,69,72,75,77,79,80,83,85,89,90,91,92,95,96,97,98,102,105,106,109,110,112,113,117,120,121,122,124,126,127,130,131,132,133,136,137,139,140,142,143,146,148,150,151,152,153,154,155,156,157,158,159,161,162,163,164,165 +0402_00050 53,66,89,91,104,112,115,123,131,132,136,139,140,146,152,154,155,157,159,160,164 +0402_00051 54,72,90,91,104,118,123,131,132,136,139,140,146,147,152,154,155,157,159,164 +0402_00052 54,72,90,91,104,123,131,132,136,139,140,146,147,152,154,155,157,159,164 +0402_00053 53,54,90,92,95,97,104,108,110,111,117,123,131,132,136,139,140,146,151,154,155,156,157,158,159,160,161,164 +0402_00054 53,54,72,89,90,104,123,131,132,136,139,140,146,152,154,155,157,159,164 +0402_00055 90,91,104,115,116,123,131,132,136,139,140,146,147,154,155,157,159,160,164 +0402_00056 99,123,131,136,139,140,146,154,157,159,164 +0402_00057 29,43,48,53,54,57,69,72,84,89,90,91,95,97,98,102,106,109,112,123,124,126,127,130,131,132,133,137,139,140,143,146,148,150,151,152,153,155,156,157,158,159,161,163,164,165 +0402_00058 53,89,90,114,123,131,136,139,140,146,154,155,157,159,160,164 +0402_00059 50,76,99,123,131,136,139,140,146,154,157,159,160,164 +0402_00060 91,104,115,123,131,132,136,139,140,146,154,155,157,159,160,164 +0402_00061 90,91,104,118,123,129,131,132,136,139,140,146,147,154,155,157,159,164 +0402_00062 29,37,43,48,54,57,62,65,69,72,75,77,80,83,85,89,90,91,92,95,96,97,98,102,106,109,110,112,113,117,120,121,122,124,126,127,130,131,132,133,136,137,139,140,142,143,144,146,148,150,151,152,153,154,155,156,157,158,159,161,162,163,164,165 +0402_00063 29,38,43,48,53,54,57,62,65,69,72,75,77,79,80,83,84,85,89,90,91,92,95,96,97,98,102,105,106,109,110,112,117,120,121,122,124,126,127,130,131,132,133,135,136,137,139,140,142,143,146,148,150,151,152,153,155,156,157,158,159,161,162,163,164,165 +0402_00064 25,29,38,43,48,53,57,62,65,69,72,75,77,79,80,83,84,85,89,90,92,95,96,97,98,102,104,105,106,109,110,111,112,113,117,120,121,122,124,126,127,128,129,130,131,132,133,135,136,137,139,140,142,143,146,148,150,151,152,153,154,155,156,157,158,159,161,162,163,164,165 +0402_00065 29,37,48,53,54,57,62,65,69,72,75,77,80,82,83,85,89,90,91,92,95,96,97,98,102,106,109,110,112,113,117,120,121,122,123,124,126,127,130,131,132,133,136,137,138,139,140,142,143,144,145,146,148,150,151,152,153,154,155,156,157,158,159,161,162,163,164,165 +0402_00066 65,95,97,98,121,123,131,136,137,139,140,144,146,150,154,156,157,159,161,162,163,164,165 +0402_00067 39,40,48,51,53,54,55,58,60,61,67,69,73,84,88,90,95,97,102,104,106,111,112,123,124,130,131,132,136,139,140,146,148,151,153,154,155,156,157,158,159,161,164 +0402_00068 50,76,91,99,104,115,123,131,132,136,139,140,146,154,155,157,159,160,164 +0402_00069 72,123,136,139,146,152,154,157,159,160,164 +0402_00070 40,51,53,54,55,58,60,61,67,69,73,84,88,90,95,97,102,104,111,123,124,130,131,132,136,139,140,146,148,151,153,154,155,156,157,158,159,161,164 +0402_00071 29,37,38,43,48,57,62,65,69,72,75,77,80,83,84,85,89,90,92,96,97,98,102,104,106,109,110,111,112,113,117,120,121,122,124,126,127,128,129,130,131,132,133,135,136,137,139,140,142,143,144,146,148,150,151,152,153,154,155,156,157,158,159,161,162,163,164,165 +0402_00072 53,54,84,89,95,123,131,136,139,140,146,151,154,156,157,158,159,161,164 +0402_00073 25,43,77,78,84,90,91,95,97,104,106,111,119,123,131,132,136,139,140,142,146,151,154,155,156,157,158,159,161,164 +0402_00074 90,91,104,115,116,123,129,131,132,136,139,140,146,147,154,155,157,159,160,164 +0402_00075 29,43,48,69,82,84,90,91,95,100,102,104,106,109,111,112,124,126,130,131,132,138,139,140,146,147,148,151,153,155,157,158,159,161,164 +0402_00076 29,38,43,48,53,54,57,62,65,69,72,75,77,79,80,83,84,85,89,90,91,92,95,96,97,102,106,109,110,112,117,120,121,122,124,126,127,130,131,132,133,135,136,137,139,140,142,143,144,146,148,150,151,152,153,154,155,156,157,158,159,161,162,164,165 +0402_00077 29,43,48,53,69,82,84,90,97,100,102,104,106,111,112,124,130,131,132,138,139,146,147,148,151,153,155,158,159,161,164 +0402_00078 54,84,90,91,95,104,111,123,131,132,136,139,140,146,147,151,154,155,156,157,158,159,161,164 +0402_00079 54,84,90,91,95,104,111,118,123,131,132,136,139,140,146,147,151,154,155,156,157,158,159,161,164 +0402_00080 53,54,84,90,95,97,104,111,123,131,132,136,139,140,146,151,154,155,156,157,158,159,161,164 +0402_00081 90,91,104,118,123,128,129,131,132,136,139,140,146,147,154,155,157,159,164 +0402_00082 29,37,48,53,54,57,62,65,69,72,75,77,80,82,83,85,89,90,91,92,95,96,97,98,102,106,109,110,112,113,117,120,121,122,123,124,126,127,130,131,132,133,136,137,138,139,140,142,143,144,145,146,148,150,151,152,153,154,155,156,157,158,159,161,162,163,164,165 +0402_00083 54,84,90,91,95,104,111,118,123,131,132,136,139,140,146,147,151,154,155,156,157,158,159,161,164 +0402_00084 29,37,48,53,54,57,62,65,69,72,75,77,80,82,83,85,89,90,91,92,95,96,97,98,102,106,109,110,112,113,117,120,121,122,123,124,126,127,130,131,132,133,136,137,138,139,140,142,143,144,145,146,148,150,151,152,153,154,155,156,157,158,159,161,162,163,164,165 +0402_00085 37,38,43,53,54,77,80,84,95,97,106,110,117,123,131,136,139,140,142,146,151,154,156,157,158,159,161,164 +0402_00086 53,54,72,89,113,123,127,131,139,140,143,144,146,150,152,154,157,159,162,163,164,165 +0402_00087 53,54,57,72,89,98,123,127,131,137,139,140,143,146,150,152,154,157,159,163,164,165 +0402_00088 29,38,43,48,54,57,62,65,69,72,75,77,79,80,83,85,89,90,91,92,95,96,97,98,102,105,106,109,110,112,113,117,120,121,122,124,126,127,130,131,132,133,136,137,139,140,142,143,146,148,150,151,152,153,154,155,156,157,158,159,161,162,163,164,165 +0402_00089 29,37,48,53,54,57,62,65,69,72,75,77,80,82,83,85,89,90,91,92,95,96,97,98,102,106,109,110,112,113,117,120,121,122,123,124,126,127,130,131,132,133,136,137,138,139,140,142,143,144,145,146,148,150,151,152,153,154,155,156,157,158,159,160,161,162,163,164,165 +0402_00090 50,53,54,72,76,89,90,91,99,104,123,127,131,132,139,140,143,146,150,152,154,157,159,163,164,165 +0402_00091 53,54,72,82,89,90,91,104,109,123,131,132,139,140,146,152,153,154,155,157,159,164 +0402_00092 25,29,38,43,48,53,54,57,62,65,69,72,75,77,79,80,82,83,84,85,89,90,91,92,95,96,97,98,102,105,106,109,110,112,113,117,120,121,122,123,124,126,127,130,131,132,133,135,136,137,138,139,140,142,143,145,146,148,150,151,152,153,154,155,156,157,158,159,161,162,163,164,165 +0402_00093 53,54,72,82,89,90,91,109,123,131,132,136,139,140,146,152,153,154,155,157,159,164 +0402_00094 29,37,48,53,54,57,62,65,69,72,75,77,80,82,83,85,89,90,91,92,95,96,97,98,102,106,109,110,112,113,117,120,121,122,123,124,126,127,130,131,132,133,136,137,138,139,140,142,143,144,145,146,148,150,151,152,153,154,155,156,157,158,159,160,161,162,163,164,165 +0402_00095 54,84,86,88,90,91,95,104,111,123,131,132,136,138,139,140,146,151,153,154,155,156,157,158,159,161,164 +0402_00096 123,131,136,139,140,144,146,150,154,157,159,162,163,164,165 +0402_00097 54,90,91,93,95,104,108,111,116,123,131,132,136,139,140,146,147,151,154,155,156,157,158,159,160,161,164 +0402_00098 53,54,57,72,76,82,83,89,91,96,99,104,109,123,127,131,132,137,139,140,143,146,150,152,153,154,155,157,159,164,165 +0402_00099 37,43,53,65,77,80,89,92,97,98,106,110,113,117,120,121,123,127,131,136,137,139,140,142,143,144,146,150,151,154,156,157,159,161,162,163,164,165 +0402_00100 25,29,38,43,48,54,57,62,65,69,72,75,77,79,80,83,84,85,89,90,91,92,95,96,97,98,102,105,106,109,110,112,113,117,120,121,122,124,126,127,130,131,132,133,135,136,137,139,140,142,143,146,148,150,151,152,153,154,155,156,157,158,159,161,162,163,164,165 +0402_00101 54,82,95,100,104,110,117,123,131,132,136,139,146,151,153,154,155,157,158,159,161,164 +0402_00102 53,54,72,82,89,90,104,109,123,131,132,139,140,146,152,153,154,155,157,159,164 +0402_00103 54,84,86,88,90,91,95,104,111,123,129,131,136,138,139,140,142,146,147,151,153,154,155,156,157,158,159,161,164 +0402_00104 39,40,48,53,54,55,57,58,60,61,67,69,72,73,84,88,89,90,91,95,97,98,102,106,109,112,123,124,126,127,130,131,132,133,136,137,139,140,143,146,148,150,151,152,153,155,156,157,158,159,161,163,164,165 +0402_00105 53,54,66,72,89,90,91,104,112,123,127,131,132,139,140,143,146,150,152,154,157,159,163,164,165 +0402_00106 54,72,113,123,127,131,139,140,143,144,146,150,152,154,157,159,162,163,164,165 +0402_00107 39,40,48,51,53,55,58,59,60,61,64,67,69,73,81,88,89,102,106,112,113,123,124,127,130,131,136,139,140,143,144,146,148,150,152,154,157,159,162,163,164,165 +0402_00108 29,38,43,48,53,54,57,62,65,69,72,75,77,79,80,83,84,85,89,90,91,92,95,96,97,98,102,105,106,109,110,112,117,120,121,122,124,126,127,130,131,132,133,135,136,137,139,140,142,143,146,148,150,151,152,153,155,156,157,158,159,161,162,163,164,165 +0402_00109 53,54,66,72,74,89,90,104,112,116,123,131,132,136,139,140,146,149,152,154,155,157,159,160,164 +0402_00110 25,29,38,43,48,53,57,62,65,69,72,75,77,79,80,83,84,85,89,90,92,95,96,97,98,102,104,105,106,109,110,111,112,113,117,120,121,122,124,126,127,128,129,130,131,132,133,135,136,137,139,140,142,143,146,148,150,151,152,153,154,155,156,157,158,159,161,162,163,164,165 +0402_00111 29,30,37,38,48,49,54,57,62,65,69,72,74,75,77,80,83,84,85,86,89,90,91,92,93,95,96,97,98,100,102,106,109,110,111,112,113,115,116,117,120,121,122,124,126,127,130,131,132,133,135,136,137,138,139,140,141,142,143,144,146,147,148,149,150,151,152,153,154,155,156,157,158,159,160,161,162,163,164,165 +0402_00112 29,38,43,48,53,57,62,65,69,72,75,77,79,80,83,84,85,89,90,92,96,97,98,102,104,105,106,109,110,111,112,117,120,121,122,124,126,127,128,129,130,131,132,133,135,136,137,139,140,142,143,146,148,150,151,152,153,155,156,157,158,159,161,162,163,164,165 +0402_00113 50,54,72,76,89,90,99,104,123,127,131,132,136,139,140,143,146,150,152,154,157,159,163,164,165 +0402_00114 37,43,53,77,82,84,90,91,97,100,104,106,110,111,117,123,131,132,136,139,142,146,147,151,153,154,155,156,157,158,159,161,164 +0402_00115 54,84,90,91,95,104,111,118,123,131,136,139,140,142,146,147,151,154,155,156,157,158,159,161,164 +0402_00116 54,79,82,84,91,92,95,100,104,110,111,117,123,129,131,132,136,138,139,142,146,151,153,154,155,156,157,158,159,161,164 +0402_00117 54,72,123,131,139,146,152,154,157,159,160,164 +0402_00118 53,54,57,72,82,89,90,92,95,97,98,104,109,110,112,117,123,127,131,132,133,136,137,139,140,143,146,150,151,152,153,154,155,156,157,158,159,160,161,163,164,165 +0402_00119 53,54,82,84,88,90,95,104,111,123,131,139,151,153,154,155,156,157,158,159,161,164 +0402_00120 54,84,90,91,95,97,104,109,111,118,123,126,128,129,131,132,136,139,140,146,147,151,153,154,155,156,157,158,159,161,164 +0402_00121 53,54,72,82,89,90,91,104,109,123,131,132,139,140,146,147,152,153,154,155,157,159,164 +0402_00122 54,72,123,131,139,146,152,154,157,159,160,164 +0402_00123 53,54,72,82,84,89,90,91,95,97,104,109,123,131,132,139,140,146,151,152,153,154,155,156,157,158,159,161,164 +0402_00124 53,54,80,84,90,92,95,97,104,110,111,117,123,131,132,136,139,142,146,151,154,155,156,157,158,159,161,164 +0402_00125 32,33,51,54,58,60,61,67,69,73,84,86,88,90,91,93,94,95,102,104,111,112,115,116,117,119,123,124,130,131,132,136,139,142,146,147,148,151,153,154,155,156,157,158,159,160,161,164 +0402_00126 39,40,48,51,53,55,58,60,61,67,69,73,82,84,88,90,97,100,102,104,106,111,112,124,130,131,132,136,138,139,146,147,148,151,153,155,158,159,161,164 +0402_00127 53,54,72,89,127,131,139,140,143,146,150,152,157,159,163,164,165 +0402_00128 53,54,82,89,90,92,95,104,108,109,110,111,117,123,131,136,139,140,146,151,153,154,155,156,157,158,159,160,161,164 +0402_00129 53,54,80,84,90,92,95,97,104,108,110,111,117,123,131,132,136,139,140,142,146,151,154,155,156,157,158,159,160,161,164 +0402_00130 53,54,82,84,89,90,95,104,109,111,123,131,139,146,151,153,154,155,156,157,158,159,161,164 +0402_00131 53,82,84,90,97,100,104,111,123,131,132,139,147,151,153,154,155,157,158,159,161,164 +0402_00132 53,54,82,84,90,91,95,97,104,109,111,123,131,132,139,146,147,151,153,154,155,156,157,158,159,161,164 +0402_00133 54,84,90,91,92,95,104,110,111,117,123,131,132,136,139,142,146,147,151,154,155,156,157,158,159,161,164 +0402_00134 37,43,53,54,77,80,89,90,91,92,95,97,98,104,106,110,111,117,120,121,123,127,131,132,136,137,139,140,142,143,146,151,154,156,157,158,159,161,163,164,165 +0402_00135 53,54,84,89,95,123,131,139,146,151,152,154,156,157,158,159,160,161,164 +0402_00136 53,54,79,82,84,90,95,97,100,104,111,123,131,139,142,151,153,154,155,156,157,158,159,161,164 +0402_00137 82,84,90,91,100,104,111,118,123,131,132,139,147,151,153,154,155,157,158,159,161,164 +0402_00138 54,84,95,123,131,139,151,154,156,157,158,159,160,161,164 +0402_00139 54,84,95,123,131,139,151,154,156,157,158,159,160,161,164 +0402_00140 53,54,82,83,90,91,95,96,97,100,104,111,121,123,127,131,132,137,139,143,146,151,152,153,154,156,157,158,159,161,164,165 +0402_00141 90,91,104,118,123,127,129,131,132,139,143,146,147,152,154,157,159,163,164,165 +0402_00142 54,82,86,93,95,100,104,115,123,131,132,139,151,153,154,155,157,158,159,160,161,164 +0402_00143 22,54,66,84,90,95,104,111,112,123,131,133,139,151,154,156,157,158,159,161,164,165 +0402_00144 54,82,84,90,91,95,100,104,111,123,129,131,132,139,142,146,147,151,152,153,154,155,156,157,158,159,161,164 +0402_00145 54,82,92,95,100,104,110,116,117,123,131,132,136,139,146,151,153,154,155,156,157,158,159,160,161,164 +0402_00146 29,30,48,49,54,72,74,82,85,86,89,90,93,95,100,102,104,106,109,111,112,115,116,122,124,126,128,130,131,132,138,139,140,141,146,147,148,149,152,153,155,157,158,159,160,161,164 +0402_00147 53,54,57,72,82,89,90,91,98,109,123,127,131,132,137,139,140,143,146,150,152,153,155,157,159,163,164,165 +0402_00148 53,54,84,89,95,123,131,139,146,151,152,154,156,157,158,159,160,161,164 +0402_00149 53,54,57,72,82,89,90,91,98,109,123,127,131,132,137,139,140,143,146,150,152,153,155,157,159,163,164,165 +0402_00150 54,82,84,90,91,95,100,104,111,118,123,131,139,142,147,151,153,154,155,156,157,158,159,161,164 +0402_00151 53,54,82,83,90,91,95,96,97,100,104,111,121,123,127,131,132,137,139,143,146,151,152,153,154,156,157,158,159,161,164,165 +0402_00152 54,83,90,91,92,95,96,104,110,111,117,121,123,127,131,132,136,137,139,143,146,147,151,154,156,157,158,159,161,164,165 +0402_00153 29,30,48,49,54,72,74,82,85,86,89,90,93,95,100,102,104,106,109,111,112,115,116,122,124,126,128,130,131,132,138,139,140,141,146,147,148,149,152,153,155,157,158,159,160,161,164 +0402_00154 54,82,84,90,91,95,100,104,111,118,123,131,139,142,147,151,153,154,155,156,157,158,159,161,164 +0402_00155 53,54,57,72,82,89,90,91,98,109,123,127,131,132,137,139,140,143,146,150,152,153,155,157,159,163,164,165 +0402_00156 53,54,57,72,82,89,90,91,98,109,123,127,131,132,137,139,140,143,146,150,152,153,155,157,159,163,164,165 +0402_00157 54,83,90,91,92,95,96,104,110,111,117,121,123,127,131,132,136,137,139,143,146,147,151,154,156,157,158,159,161,164,165 +0402_00158 53,54,72,82,89,90,91,104,109,131,132,138,139,140,146,152,153,155,157,159,164 +0402_00159 54,82,84,90,91,95,100,104,111,118,123,129,131,139,142,147,151,153,154,155,156,157,158,159,161,164 +0402_00160 54,84,95,113,123,127,131,133,135,139,143,144,146,150,151,152,154,156,157,158,159,161,162,163,164,165 +0402_00161 37,43,54,77,82,84,90,91,95,100,104,106,110,111,117,118,123,131,136,139,142,146,147,151,153,154,155,156,157,158,159,161,164 +0402_00162 53,54,57,72,82,89,90,91,98,109,123,127,131,132,137,139,140,143,146,150,152,153,155,157,159,163,164,165 +0402_00163 54,72,113,123,127,131,139,140,143,144,146,150,152,154,157,159,162,163,164,165 +0402_00164 53,82,89,90,109,115,123,131,139,146,153,154,155,157,159,160,164 +0402_00165 53,54,57,72,89,90,91,98,104,109,123,127,131,132,137,139,140,143,146,150,152,153,157,159,163,164,165 +0402_00166 37,38,43,53,54,77,79,80,83,84,89,92,95,96,97,106,110,117,120,121,127,131,133,136,137,142,143,146,150,151,154,156,158,159,161,164,165 +0402_00167 53,54,72,82,89,90,91,104,109,131,132,138,139,140,146,152,153,155,157,159,164 +0402_00168 25,43,77,78,84,90,95,100,104,106,119,123,131,132,139,142,151,153,154,155,156,157,158,159,161,164 +0402_00169 53,54,57,72,82,84,89,90,91,95,97,98,109,123,127,131,132,133,137,139,140,143,146,150,151,152,153,155,156,157,158,159,161,163,164,165 +0402_00170 53,54,57,72,82,89,90,91,98,104,109,112,123,127,129,131,132,137,138,139,140,143,146,150,152,153,155,157,159,163,164,165 +0402_00171 30,49,74,85,86,93,100,108,111,112,115,116,118,122,123,132,141,147,148,149,153,154,155,157,158,159,160,161,164 +0402_00172 53,54,72,82,89,90,91,104,109,128,131,132,138,139,140,146,152,153,155,157,159,164 +0402_00173 53,89,104,115,123,131,132,139,146,152,154,155,157,159,160,164 +0402_00174 54,66,74,84,95,112,123,131,139,149,151,154,156,157,158,159,160,161,164 +0402_00175 53,54,72,82,89,90,91,104,109,128,131,132,138,139,140,146,152,153,155,157,159,164 +0402_00176 54,84,90,95,104,111,114,123,131,139,151,154,155,156,157,158,159,160,161,164 +0402_00177 53,82,84,90,97,100,115,123,131,139,151,153,154,155,157,158,159,160,161,164 +0402_00178 53,54,57,72,82,89,90,91,98,109,123,127,131,132,137,139,140,143,146,150,152,153,155,157,159,163,164,165 +0402_00179 54,83,90,91,92,95,96,104,110,111,117,121,123,127,131,132,136,137,139,143,146,147,151,154,156,157,158,159,161,164,165 +0402_00180 30,49,74,85,86,93,95,100,112,115,122,123,132,141,148,149,153,154,155,157,158,159,160,161,164 +0402_00181 53,54,72,82,89,90,91,104,109,128,131,132,138,139,140,146,152,153,155,157,159,164 +0402_00182 53,54,57,72,89,90,91,98,104,109,123,127,131,132,137,139,140,143,146,150,152,153,157,159,163,164,165 +0402_00183 37,43,53,54,65,77,80,89,92,95,97,98,106,110,113,117,120,121,123,127,131,136,137,139,140,142,143,146,151,154,156,157,159,161,162,163,164,165 +0402_00184 53,84,97,113,123,127,131,133,135,139,143,146,151,152,154,156,157,158,159,161,162,163,164,165 +0402_00185 82,84,90,91,100,104,111,118,123,129,131,132,139,147,151,153,154,155,157,158,159,161,164 +0402_00186 29,37,43,48,57,62,65,69,72,75,77,80,83,85,89,90,91,92,96,97,98,102,104,106,109,110,111,112,113,117,120,121,122,124,126,127,128,129,130,131,132,133,136,137,139,140,142,143,144,146,148,150,151,152,153,154,155,156,157,158,159,161,162,163,164,165 +0402_00187 53,54,72,82,89,90,91,104,109,131,132,138,139,140,146,152,153,154,155,157,159,164 +0402_00188 53,65,77,79,83,96,97,104,111,120,121,123,131,132,137,139,142,151,154,155,156,157,159,161,162,164,165 +0402_00189 54,84,95,113,123,127,131,139,143,146,151,152,154,156,157,158,159,161,162,163,164,165 +0402_00190 53,54,57,72,82,89,90,91,98,109,120,123,126,127,131,132,137,138,139,140,143,145,146,150,152,153,155,157,159,163,164,165 +0402_00191 53,65,92,97,98,110,113,117,121,123,127,131,136,137,139,143,146,151,154,156,157,159,161,162,163,164,165 +0402_00192 53,54,57,72,82,89,90,91,98,109,123,127,131,132,137,139,140,143,146,150,152,153,155,157,159,163,164,165 +0402_00193 74,85,86,93,95,100,104,115,122,123,132,139,148,149,153,154,155,157,158,159,160,161,164 +0402_00194 53,54,57,72,82,83,89,91,96,104,109,123,127,131,132,137,139,140,143,146,150,152,153,154,155,157,159,164,165 +0402_00195 54,72,113,123,127,131,139,140,143,146,152,154,157,159,162,163,164,165 +0402_00196 53,54,57,72,89,90,91,98,104,109,123,127,131,132,137,139,140,143,146,150,152,153,157,159,163,164,165 +0402_00197 53,54,72,82,89,90,91,104,109,129,131,132,138,139,140,146,152,153,155,157,159,164 +0402_00198 53,54,72,82,89,90,91,104,109,129,131,132,138,139,140,146,152,153,155,157,159,164 +0402_00199 54,84,90,95,104,111,114,123,131,139,151,154,155,156,157,158,159,160,161,164 +0402_00200 53,54,57,72,82,89,90,91,98,104,109,112,123,127,129,131,132,137,138,139,140,143,146,150,152,153,155,157,159,163,164,165 +0402_00201 53,54,57,72,82,89,90,91,92,95,97,98,109,110,117,123,127,131,132,133,137,139,140,143,146,150,151,152,153,154,155,156,157,158,159,160,161,163,164,165 +0402_00202 90,91,104,118,123,128,129,131,132,136,139,140,146,147,154,155,157,159,164 +0402_00203 53,54,57,72,82,89,90,91,98,104,109,123,126,127,131,132,137,138,139,140,143,146,150,152,153,154,155,157,159,163,164,165 +0402_00204 37,38,43,53,54,65,77,79,80,83,89,92,95,96,97,98,105,106,110,113,117,120,121,127,131,136,137,142,143,146,151,154,156,159,161,162,163,164,165 +0402_00205 53,54,57,72,82,89,90,91,98,109,120,123,126,127,131,132,137,138,139,140,143,145,146,150,152,153,155,157,159,163,164,165 +0402_00206 53,89,113,123,127,131,139,140,143,146,152,154,157,159,162,163,164,165 +0402_00207 53,54,72,89,113,123,127,131,139,140,143,144,146,150,152,154,157,159,162,163,164,165 +0402_00208 54,84,90,91,92,95,104,108,110,111,117,123,131,132,136,139,140,142,146,147,151,154,155,156,157,158,159,160,161,164 +0402_00209 30,49,74,84,85,86,90,91,93,95,100,104,108,111,112,115,116,118,122,123,129,141,142,147,148,149,151,153,154,155,156,157,158,159,160,161,164 +0402_00210 53,54,57,72,89,90,91,98,104,109,123,127,131,132,137,139,140,143,146,150,152,153,157,159,163,164,165 +0402_00211 53,54,72,82,89,90,91,104,109,131,132,139,140,146,152,153,154,155,157,159,164 +0402_00212 54,72,93,113,123,126,127,131,139,140,143,144,146,150,152,154,157,159,160,162,163,164,165 +0402_00213 54,72,90,104,114,123,131,132,139,146,152,154,155,157,159,160,164 +0402_00214 82,84,90,91,100,118,123,129,131,139,147,151,153,154,155,157,158,159,161,163,164,165 +0402_00215 25,43,54,77,78,84,90,91,95,100,104,106,111,118,119,123,131,139,142,147,151,153,154,155,156,157,158,159,161,164 +0402_00216 25,38,43,54,65,77,79,80,82,84,90,91,92,95,97,98,100,104,105,106,110,111,113,117,120,121,123,125,127,131,132,133,135,136,137,139,140,142,143,145,146,147,151,153,154,155,156,157,158,159,161,162,163,164,165 +0402_00217 53,54,57,72,82,89,90,91,98,109,120,123,126,127,131,132,137,138,139,140,143,145,146,150,152,153,155,157,159,163,164,165 +0402_00218 54,72,113,123,127,131,139,140,143,146,152,154,157,159,162,163,164,165 +0402_00219 49,65,75,85,93,97,98,121,122,123,137,148,154,157,158,159,160,161,162,163,164,165 +0402_00220 39,40,48,55,58,60,61,67,69,72,73,88,93,102,104,106,112,113,123,124,126,127,130,131,132,136,139,140,143,144,146,148,150,152,154,155,157,159,160,162,163,164,165 +0402_00221 53,54,65,77,79,80,83,84,90,95,96,104,111,120,121,123,131,137,139,142,151,154,155,156,157,158,159,161,162,164,165 +0402_00222 30,49,74,85,86,89,93,95,100,108,112,115,122,123,126,132,136,140,141,146,148,149,152,153,154,155,157,158,159,160,161,164 +0402_00223 54,82,83,90,91,95,96,100,104,111,118,121,123,131,137,139,147,151,153,154,156,157,158,159,161,164,165 +0402_00224 53,54,57,72,82,89,90,91,98,109,120,123,126,127,131,132,137,138,139,140,143,145,146,150,152,153,155,157,159,163,164,165 +0402_00225 54,82,83,90,91,95,96,100,104,111,118,121,123,131,137,139,147,151,153,154,156,157,158,159,161,164,165 +0402_00226 84,123,131,133,135,139,151,154,156,157,158,159,161,162,163,164,165 +0402_00227 19,53,54,57,72,83,89,90,91,96,98,105,109,120,123,127,131,132,137,139,140,143,146,150,152,153,157,159,163,164,165 +0402_00228 37,43,54,77,82,84,90,91,95,100,104,106,110,111,117,118,123,129,131,136,139,142,146,147,151,153,154,155,156,157,158,159,161,164 +0402_00229 29,38,43,48,53,54,57,62,65,66,69,72,74,75,77,79,80,82,83,84,85,88,89,90,91,92,95,96,97,98,100,102,104,105,106,109,110,111,112,115,117,118,120,121,122,124,126,127,128,129,130,131,132,133,135,136,137,138,139,140,142,143,146,147,148,149,150,151,152,153,154,155,156,157,158,159,160,161,162,163,164,165 +0402_00230 53,54,57,72,82,89,90,91,92,95,97,98,109,110,117,123,126,127,131,132,133,136,137,139,140,143,146,149,150,151,152,153,154,155,156,157,158,159,160,161,163,164,165 +0402_00231 37,43,53,65,77,80,82,89,90,92,97,98,106,109,110,113,117,120,121,127,131,136,137,139,142,143,144,146,150,151,153,154,155,156,157,159,161,162,163,164,165 +0402_00232 53,54,82,83,90,91,95,96,97,100,104,111,121,123,127,131,132,137,139,143,146,151,152,153,154,156,157,158,159,161,164,165 +0402_00233 53,54,57,72,82,89,90,91,98,109,120,123,126,127,131,132,137,138,139,140,143,145,146,150,152,153,155,157,159,163,164,165 +0402_00234 53,82,89,90,109,114,116,123,131,139,146,153,154,155,157,159,160,164 +0402_00235 54,66,72,90,104,112,114,115,123,131,132,139,146,149,152,154,155,157,159,160,164 +0402_00236 53,54,57,72,82,89,90,91,98,104,109,112,123,127,129,131,132,137,138,139,140,143,146,150,152,153,155,157,159,163,164,165 +0402_00237 38,52,53,54,57,62,65,72,75,77,79,80,82,83,84,89,90,91,92,94,95,96,97,109,110,117,120,121,122,124,127,131,132,133,137,139,140,142,143,146,148,150,151,152,153,154,155,156,157,158,159,161,162,164,165 +0402_00238 29,38,43,48,54,57,62,65,69,72,75,77,79,80,83,84,85,89,90,91,92,95,96,97,98,102,105,106,109,110,112,117,120,121,122,124,126,127,130,131,132,133,135,137,139,140,142,143,146,148,150,151,152,153,155,156,157,158,159,161,162,163,164,165 +0402_00239 53,54,57,72,82,83,89,90,91,96,98,104,109,112,120,123,126,127,128,131,132,137,138,139,140,143,146,150,152,153,155,157,159,163,164,165 +0402_00240 25,43,77,78,84,85,86,90,93,95,100,104,106,115,119,122,123,131,132,139,142,148,151,153,154,155,156,157,158,159,160,161,164 +0402_00241 25,43,75,77,78,79,83,85,86,90,91,92,93,95,96,97,100,104,106,110,111,115,117,119,120,121,122,127,131,132,133,137,142,143,148,150,151,153,154,156,158,160,161,164,165 +0402_00242 54,57,72,82,83,89,96,104,109,123,127,131,132,136,137,139,140,143,146,150,152,153,154,155,157,159,164,165 +0402_00243 54,72,93,113,123,126,127,131,139,140,143,144,146,150,152,154,157,159,160,162,163,164,165 +0402_00244 53,54,57,72,82,89,90,91,98,104,109,127,129,131,132,137,138,139,140,143,146,150,152,153,155,157,159,163,164,165 +0402_00245 54,82,90,91,92,95,100,104,110,111,117,118,123,128,129,131,132,136,139,140,146,147,151,153,154,155,156,157,158,159,161,164 +0402_00246 39,40,48,51,53,55,58,60,61,67,69,73,82,88,89,90,102,104,106,109,112,124,130,131,132,136,138,139,140,146,147,148,153,155,157,159,164 +0402_00247 65,98,121,123,137,139,154,157,159,161,162,163,164,165 +0402_00248 99,123,139,154,157,159,160,164 +0402_00249 72,93,113,123,126,127,131,139,140,143,144,146,150,152,154,157,159,160,162,163,164,165 +0402_00250 90,104,115,116,123,132,136,139,146,147,152,154,155,157,159,160,164 +0402_00251 57,72,82,83,96,109,123,131,132,137,139,140,146,152,153,154,155,157,159,162,164,165 +0402_00252 82,85,86,91,95,100,104,109,111,118,122,123,128,129,131,132,138,139,140,146,147,148,153,154,155,157,158,159,161,164 +0402_00253 54,84,89,90,95,104,109,111,116,123,126,131,136,139,140,146,151,153,154,155,156,157,158,159,160,161,164 +0402_00254 53,54,57,72,82,89,90,91,92,95,97,98,109,110,117,123,127,131,132,133,137,139,140,143,146,150,151,152,153,154,155,156,157,158,159,160,161,163,164,165 +0402_00255 53,54,57,72,83,89,96,123,127,131,136,137,139,140,143,146,150,152,154,157,159,164,165 +0402_00256 113,123,127,131,139,143,146,152,154,157,159,162,163,164,165 +0402_00257 57,83,89,96,123,137,139,146,154,157,159,162,164,165 +0402_00258 53,54,57,72,82,83,89,90,91,96,98,104,109,112,120,123,126,127,128,131,132,137,138,139,140,143,146,150,152,153,155,157,159,163,164,165 +0402_00259 113,123,127,131,139,143,146,152,154,157,159,162,163,164,165 +0402_00260 53,54,57,72,82,89,90,91,92,95,97,98,109,110,117,123,127,131,132,133,137,139,140,143,146,150,151,152,153,154,155,156,157,158,159,160,161,163,164,165 +0402_00261 53,54,65,77,79,80,82,83,84,90,92,95,96,97,100,104,110,111,117,120,121,123,128,131,132,136,137,139,142,146,147,151,153,154,155,156,157,158,159,161,162,164,165 +0402_00262 29,38,45,48,50,53,54,57,62,65,69,72,75,76,77,79,80,83,84,85,89,90,91,92,95,96,97,98,99,102,105,106,109,110,112,117,120,121,122,124,126,127,130,131,132,133,135,136,137,138,139,140,142,143,145,146,148,150,151,152,153,154,155,156,157,158,159,161,162,163,164,165 +0402_00263 53,54,57,72,82,89,90,91,98,109,123,127,131,132,137,139,140,143,146,150,152,153,154,155,157,159,163,164,165 +0402_00264 29,37,43,48,57,62,65,69,72,75,77,80,83,85,89,90,91,92,96,97,98,102,104,106,109,110,111,112,113,117,120,121,122,124,126,127,128,129,130,131,132,133,136,137,139,140,142,143,144,146,148,150,151,152,153,154,155,156,157,158,159,160,161,162,163,164,165 +0402_00265 25,43,77,78,84,90,91,100,104,106,111,118,119,123,131,132,139,142,147,151,153,154,155,156,157,158,159,161,164 +0402_00266 54,82,84,90,91,92,95,100,104,108,110,111,117,118,123,129,131,136,139,142,146,147,151,153,154,155,156,157,158,159,160,161,164 +0402_00267 29,38,48,53,54,57,62,65,69,72,75,77,79,80,82,83,84,85,89,90,91,92,95,96,97,98,102,105,106,109,110,112,117,120,121,122,123,124,126,127,130,131,132,133,135,136,137,138,139,140,142,143,145,146,148,150,151,152,153,155,156,157,158,159,161,162,163,164,165 +0402_00268 54,92,95,110,117,123,131,136,139,146,149,151,154,156,157,158,159,160,161,164 +0402_00269 29,37,48,53,54,57,62,65,69,72,75,77,80,82,83,85,89,90,91,92,96,97,98,102,104,106,109,110,111,112,113,117,120,121,122,123,124,126,127,128,129,130,131,132,133,136,137,138,139,140,142,143,144,145,146,148,150,151,152,153,154,155,156,157,158,159,160,161,162,163,164,165 +0402_00270 82,90,91,92,100,104,108,110,111,116,117,118,123,131,132,136,139,146,147,151,153,154,155,156,157,158,159,160,161,164 +0402_00271 25,29,38,43,48,57,62,65,69,72,75,77,79,80,83,84,85,89,90,92,95,96,97,98,102,104,105,106,109,110,111,112,113,117,120,121,122,124,126,127,128,129,130,131,132,133,135,136,137,139,140,142,143,146,148,150,151,152,153,154,155,156,157,158,159,161,162,163,164,165 +0402_00272 29,38,48,53,54,57,62,65,69,72,75,77,79,80,83,84,85,89,90,91,92,95,96,97,98,102,105,106,109,110,112,117,120,121,122,123,124,126,127,130,131,132,133,135,136,137,138,139,140,142,143,146,148,150,151,152,153,155,156,157,158,159,161,162,163,164,165 +0402_00273 53,54,84,95,97,113,123,127,131,133,135,139,143,144,146,150,151,152,154,156,157,158,159,161,162,163,164,165 +0402_00274 29,37,38,48,57,62,65,69,72,75,77,80,82,83,84,85,89,92,95,96,97,98,101,102,105,106,109,110,112,113,117,120,121,122,124,127,130,131,132,133,135,136,137,139,140,142,143,144,146,148,150,151,152,153,154,155,156,157,158,159,161,162,163,164,165 +0402_00275 53,54,57,72,82,83,89,90,91,96,98,109,112,120,123,126,127,128,131,132,137,138,139,140,143,145,146,150,152,153,155,157,159,163,164,165 +0402_00276 54,79,82,84,90,91,92,95,100,104,110,111,114,117,123,128,131,132,136,139,140,142,146,147,151,153,154,155,156,157,158,159,160,161,164 +0402_00277 14,54,67,84,88,90,91,95,104,111,118,123,124,128,129,131,136,138,139,140,142,146,147,151,153,154,155,156,157,158,159,161,164 +0402_00278 54,82,86,91,95,100,104,109,111,118,128,129,131,132,138,139,147,151,153,155,157,158,159,161,164 +0402_00279 53,54,79,82,84,88,90,91,92,95,100,104,110,111,117,123,128,131,132,136,138,139,142,146,151,153,154,155,156,157,158,159,161,164 +0402_00280 53,54,57,72,82,83,89,90,91,96,98,109,112,120,123,126,127,128,131,132,137,138,139,140,143,146,150,152,153,155,157,159,163,164,165 +0402_00281 54,65,75,77,79,80,83,84,85,90,93,95,96,104,111,116,120,121,122,123,131,137,139,142,144,148,150,151,154,155,156,157,158,159,160,161,162,164,165 +0402_00282 37,38,43,53,54,65,77,79,80,83,89,92,95,96,97,98,105,106,110,113,117,120,121,127,131,136,137,142,143,151,154,156,159,161,162,163,164,165 +0402_00283 53,54,57,72,82,89,90,91,93,98,109,123,126,127,131,132,137,139,140,143,146,150,152,153,155,157,159,160,163,164,165 +0402_00284 54,74,84,95,123,131,139,149,151,154,156,157,158,159,160,161,164 +0402_00285 37,38,43,65,77,80,84,97,98,106,110,113,117,120,121,127,131,133,135,137,142,143,151,154,156,158,161,162,163,164,165 +0402_00286 54,84,90,91,95,104,111,114,115,123,131,139,147,151,154,155,156,157,158,159,160,161,164 +0402_00287 53,54,57,72,82,83,89,90,91,96,98,109,112,120,123,126,127,128,131,132,137,138,139,140,143,145,146,150,152,153,155,157,159,163,164,165 +0402_00288 54,72,84,90,91,95,104,111,113,123,127,131,139,140,143,144,146,150,151,152,154,155,156,157,158,159,161,162,163,164,165 +0402_00289 54,72,91,104,113,123,127,131,132,139,140,143,144,146,150,152,154,155,157,159,162,163,164,165 +0402_00290 24,49,54,56,63,70,71,84,89,90,94,95,102,104,111,113,119,122,123,124,127,130,131,133,135,136,139,140,142,143,144,146,148,150,151,152,154,155,156,157,158,159,161,162,163,164,165 +0402_00291 37,38,43,53,54,57,62,65,72,75,77,79,80,82,83,85,89,90,91,92,95,96,97,98,105,106,109,110,113,117,120,121,122,127,131,132,133,136,137,139,140,142,143,146,148,150,151,152,153,154,155,156,157,158,159,161,162,163,164,165 +0402_00292 54,84,86,88,90,91,93,95,104,111,115,116,123,131,139,147,151,153,154,155,156,157,158,159,160,161,164 +0402_00293 54,82,90,91,95,98,100,104,111,118,121,123,129,131,137,139,147,151,153,154,156,157,158,159,161,163,164,165 +0402_00294 53,54,82,88,90,92,95,104,108,110,111,117,123,131,136,139,146,151,153,154,155,156,157,158,159,160,161,164 +0402_00295 37,43,53,65,77,80,89,92,97,98,106,110,113,117,120,121,127,131,136,137,142,143,151,154,156,159,161,162,163,164,165 +0402_00296 65,95,98,121,123,137,139,154,156,157,159,161,162,163,164,165 +0402_00297 53,66,74,89,104,112,115,123,131,132,139,146,149,152,154,155,157,159,160,164 +0402_00298 54,72,99,113,123,127,131,139,140,143,144,146,150,152,154,157,159,162,163,164,165 +0402_00299 30,49,74,85,86,89,93,95,100,104,108,112,115,122,123,132,139,141,146,148,149,152,153,154,155,157,158,159,160,161,164 +0402_00300 65,97,98,121,123,137,139,154,157,159,161,162,163,164,165 +0402_00301 29,38,48,49,53,54,57,62,65,69,72,75,77,79,80,83,84,85,89,90,91,92,95,96,97,98,102,105,106,109,110,112,113,117,120,121,122,124,125,126,127,130,131,132,133,136,137,138,139,140,142,143,145,146,148,150,151,152,153,154,155,156,157,158,159,161,162,163,164,165 +0402_00302 54,84,86,88,90,91,93,95,104,111,115,116,123,131,139,147,151,153,154,155,156,157,158,159,160,161,164 +0402_00303 53,54,65,77,79,80,82,83,84,90,91,95,96,104,109,111,120,121,131,137,139,142,151,153,155,156,157,158,161,162,164,165 +0402_00304 82,84,90,91,92,100,104,108,110,111,116,117,118,129,131,138,142,147,151,153,154,155,156,158,160,161,164 +0402_00305 72,90,113,123,127,131,132,136,139,140,143,146,152,154,155,157,159,162,163,164,165 +0402_00306 54,66,72,90,104,112,114,116,123,131,132,139,146,149,152,154,155,157,159,160,164 +0402_00307 29,38,43,48,57,62,65,69,72,75,77,79,80,83,84,85,89,90,92,96,97,98,102,104,105,106,109,110,111,112,117,120,121,122,124,126,127,128,129,130,131,132,133,135,137,139,140,142,143,146,148,150,151,152,153,155,156,157,158,159,161,162,163,164,165 +0402_00308 54,84,90,95,104,111,113,123,127,131,139,143,146,151,152,154,155,156,157,158,159,161,162,163,164,165 +0402_00309 54,84,90,95,104,111,113,123,127,131,139,143,146,151,152,154,155,156,157,158,159,161,162,163,164,165 +0402_00310 37,38,53,54,57,62,65,72,75,77,80,82,83,84,85,89,90,91,92,95,96,97,98,106,109,110,113,117,120,121,122,127,131,132,133,135,137,139,140,142,143,144,146,148,150,151,152,153,154,155,156,157,158,159,161,162,163,164,165 +0402_00311 90,91,104,113,123,127,131,132,139,140,143,144,146,150,152,154,155,157,159,162,163,164,165 +0402_00312 54,72,86,88,90,91,93,104,115,116,123,131,132,139,146,147,152,153,154,155,157,159,160,164 +0402_00313 54,72,90,104,113,123,127,131,132,139,140,143,146,152,154,155,157,159,162,163,164,165 +0402_00314 53,54,72,89,113,123,127,131,139,140,143,144,146,150,152,154,157,159,162,163,164,165 +0402_00315 25,38,43,65,77,79,80,84,92,95,97,98,105,106,110,113,117,120,121,125,127,131,133,135,137,142,143,145,151,154,156,158,161,162,163,164,165 +0402_00316 72,89,93,113,123,126,127,131,139,140,143,144,146,149,150,152,154,157,159,160,162,163,164,165 +0402_00317 54,72,123,131,139,146,152,154,157,159,162,163,164,165 +0402_00318 50,76,99,123,139,149,154,157,159,160,164 +0402_00319 37,38,43,65,77,80,84,97,98,106,110,113,117,120,121,127,131,133,135,137,142,143,144,150,151,154,156,158,160,161,162,163,164,165 +0402_00320 53,89,113,123,127,131,139,140,143,144,146,150,152,154,157,159,162,163,164,165 +0402_00321 54,65,95,97,98,105,113,121,123,125,127,131,136,137,139,140,143,145,146,151,152,154,156,157,159,161,162,163,164,165 +0402_00322 54,65,80,82,92,95,97,98,100,104,110,117,121,123,131,132,136,137,139,142,146,151,153,154,155,156,157,158,159,161,162,163,164,165 +0402_00323 54,74,84,90,95,104,111,115,123,131,139,149,151,154,155,156,157,158,159,160,161,164 +0402_00324 37,53,54,57,62,65,72,75,77,80,82,83,85,89,90,91,92,95,96,97,98,106,109,110,113,117,120,121,122,127,131,132,133,136,137,139,140,142,143,144,146,148,150,151,152,153,154,155,156,157,158,159,161,162,163,164,165 +0402_00325 54,84,90,91,95,114,115,123,131,139,149,151,154,155,156,157,158,159,160,161,164 +0402_00326 39,40,48,51,53,55,58,59,60,61,64,67,69,73,81,84,88,97,102,106,112,124,130,131,133,135,136,139,144,146,148,150,151,156,158,159,161,162,163,164,165 +0402_00327 54,74,84,90,95,104,111,115,123,131,139,149,151,154,155,156,157,158,159,160,161,164 +0402_00328 53,54,66,72,74,82,89,90,91,92,95,97,100,104,109,110,111,112,115,117,123,131,132,136,138,139,140,146,147,149,151,152,153,154,155,156,157,158,159,160,161,164 +0402_00329 54,57,72,82,83,92,95,96,100,104,110,117,123,131,132,136,137,139,140,146,151,152,153,154,155,156,157,158,159,161,162,164,165 +0402_00330 65,83,90,91,96,104,105,113,121,123,127,131,132,137,139,143,146,151,152,154,155,156,157,159,161,162,163,164,165 +0402_00331 37,38,53,57,62,65,72,75,77,80,82,83,84,85,89,90,91,92,96,97,98,104,106,109,110,111,113,117,120,121,122,127,128,129,131,132,133,135,137,139,140,142,143,144,146,148,150,151,152,153,154,155,156,157,158,159,161,162,163,164,165 +0402_00332 53,54,79,84,90,92,95,97,104,110,111,117,123,131,132,136,139,140,142,146,151,154,155,156,157,158,159,161,162,163,164,165 +0402_00333 104,123,132,139,154,155,157,159,162,163,164,165 +0402_00334 54,86,88,90,91,93,95,104,110,111,115,116,117,123,131,136,139,146,147,151,153,154,155,156,157,158,159,160,161,164 +0402_00335 53,84,97,123,131,133,135,139,144,150,151,154,156,157,158,159,161,162,163,164,165 +0402_00336 54,84,90,91,95,114,115,123,131,139,149,151,154,155,156,157,158,159,160,161,164 +0402_00337 38,53,54,57,62,65,72,75,77,79,80,82,83,84,85,89,90,91,92,95,96,97,109,110,117,120,121,122,127,131,132,133,135,137,139,140,142,143,144,146,148,150,151,152,153,154,155,156,157,158,159,161,162,164,165 +0402_00338 65,82,89,91,95,97,98,109,113,121,127,131,137,139,143,144,146,150,152,153,154,155,156,157,159,160,161,162,163,164,165 +0402_00339 54,84,90,91,95,104,111,114,115,116,118,123,131,139,147,151,154,155,156,157,158,159,160,161,164 +0402_00340 33,36,39,40,48,55,57,58,60,61,67,69,73,76,88,89,92,94,97,98,99,102,106,110,112,117,120,121,124,127,130,136,137,140,143,146,148,151,152,154,156,157,158,159,160,161,163,164,165 +0402_00341 91,104,113,123,127,131,132,139,143,146,152,154,155,157,159,162,163,164,165 +0402_00342 37,38,43,65,75,77,79,80,83,85,89,92,93,95,96,97,98,105,106,110,113,117,120,121,122,127,131,136,137,142,143,144,146,148,149,150,151,154,156,158,159,160,161,162,163,164,165 +0402_00343 53,54,57,72,82,89,90,91,98,109,113,123,126,127,131,132,137,139,140,143,145,146,150,152,153,155,157,159,162,163,164,165 +0402_00344 38,65,77,79,80,83,96,98,105,120,121,137,142,151,156,161,162,163,165 +0402_00345 25,29,38,43,48,57,62,65,69,72,75,77,79,80,83,84,85,89,90,91,92,95,96,97,98,102,105,106,109,110,112,113,117,120,121,122,124,127,130,131,132,133,135,136,137,139,140,142,143,145,146,148,150,151,152,153,154,156,157,158,159,161,162,163,164,165 +0402_00346 37,53,57,62,65,72,75,77,80,82,83,85,89,90,91,92,96,97,98,104,106,109,110,111,113,117,120,121,122,127,128,129,131,132,133,136,137,139,140,142,143,144,146,148,150,151,152,153,154,155,156,157,158,159,161,162,163,164,165 +0402_00347 54,72,82,84,93,95,100,104,113,126,127,131,132,139,143,144,146,150,151,152,153,155,157,158,159,160,161,162,163,164,165 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37,43,53,77,80,82,89,90,92,97,98,100,106,110,115,117,120,121,127,131,136,137,142,143,150,151,153,154,156,158,159,160,161,163,164,165 +0402_00355 37,43,53,65,77,80,89,92,97,98,106,110,113,117,120,121,127,131,136,137,142,143,144,150,151,154,156,159,160,161,162,163,164,165 +0402_00356 53,65,82,89,90,91,95,97,98,108,109,113,121,127,129,131,137,138,139,143,144,146,150,152,153,155,156,157,159,160,161,162,163,164,165 +0402_00357 82,84,90,91,100,104,111,118,123,128,129,131,132,139,147,151,153,154,155,157,158,159,161,164 +0402_00358 113,127,131,139,143,152,157,159,162,163,164,165 +0402_00359 54,82,86,93,95,100,104,113,115,127,131,132,139,143,151,152,153,155,157,158,159,160,161,162,163,164,165 +0402_00360 54,72,90,91,114,115,123,131,139,146,149,152,154,155,157,159,160,164 +0402_00361 25,38,43,53,54,57,62,65,72,75,77,79,80,82,83,84,85,89,90,91,92,95,96,97,98,105,106,109,110,113,117,120,121,122,127,131,132,133,135,137,139,140,142,143,146,148,150,151,152,153,154,155,156,157,158,159,161,162,163,164,165 +0402_00362 38,54,65,77,79,80,83,84,96,98,105,120,121,131,133,135,137,142,151,156,158,161,162,163,165 +0402_00363 54,72,74,90,104,115,123,131,132,139,146,149,152,154,155,157,159,160,164 +0402_00364 43,54,72,89,92,95,110,117,123,131,136,139,140,146,151,154,156,157,158,159,161,162,163,164,165 +0402_00365 57,76,89,98,99,123,127,136,137,140,143,146,149,150,152,154,157,159,160,163,164,165 +0402_00366 54,72,74,90,104,115,123,131,132,139,146,149,152,154,155,157,159,160,164 +0402_00367 54,86,88,90,91,92,93,95,104,108,110,111,115,116,117,123,131,136,139,146,147,149,151,153,154,155,156,157,158,159,160,161,164 +0402_00368 65,98,105,121,123,125,137,139,145,154,156,157,159,161,162,163,164,165 +0402_00369 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123,139,144,150,154,157,159,160,162,163,164,165 +0402_00377 54,84,90,91,95,97,104,111,123,131,132,133,135,136,139,142,144,146,150,151,152,154,155,156,157,158,159,161,162,163,164,165 +0402_00378 82,84,100,104,111,113,127,131,139,143,147,151,152,153,155,157,158,161,162,163,164,165 +0402_00379 90,91,104,113,123,127,131,132,139,143,146,147,152,154,155,157,159,162,163,164,165 +0402_00380 72,123,136,139,146,152,154,157,159,162,163,164,165 +0402_00381 99,123,139,154,157,159,160,164 +0402_00382 37,38,65,75,77,79,80,83,85,89,92,93,95,96,97,98,105,106,110,113,117,120,121,122,127,136,137,141,142,143,144,146,148,149,150,151,154,156,158,159,160,161,162,163,164,165 +0402_00383 32,33,36,51,55,58,59,60,61,67,69,73,81,83,88,89,92,94,96,102,105,106,110,112,117,120,121,124,127,130,136,137,143,144,146,148,151,154,156,158,159,161,162,163,164,165 +0402_00384 29,38,48,57,62,65,69,72,75,77,79,80,83,84,85,89,90,91,92,95,96,97,98,102,105,106,109,110,112,117,120,121,122,124,127,130,131,132,133,135,137,139,140,142,143,145,146,148,150,151,152,153,156,157,158,159,161,162,163,164,165 +0402_00385 37,53,57,62,65,72,75,77,80,82,83,85,89,90,91,92,96,97,98,104,106,109,110,111,113,117,120,121,122,127,128,129,131,132,133,136,137,139,140,142,143,144,146,148,150,151,152,153,154,155,156,157,158,159,160,161,162,163,164,165 +0402_00386 65,82,83,84,90,91,96,100,104,105,111,113,121,127,131,137,139,142,143,147,151,152,153,155,156,157,158,161,162,163,164,165 +0402_00387 81,88,154,160,164 +0402_00388 53,54,65,75,77,79,80,83,84,85,90,91,92,95,96,100,104,110,111,117,118,120,121,122,127,128,131,132,136,137,140,142,143,146,147,148,150,151,153,154,155,156,158,159,161,162,164,165 +0402_00389 113,127,139,143,152,154,157,159,162,163,164,165 +0402_00390 54,84,90,95,104,111,123,131,139,151,154,155,156,157,158,159,161,162,163,164,165 +0402_00391 24,49,56,63,70,71,94,102,113,119,122,124,127,130,133,135,139,143,146,148,152,156,157,158,159,161,162,163,164,165 +0402_00392 1,54,82,92,95,100,104,110,117,123,131,132,136,139,144,146,150,151,153,154,155,156,157,158,159,161,162,163,164,165 +0402_00393 82,86,93,100,104,111,113,115,116,127,131,139,143,147,151,152,153,155,157,158,160,161,162,163,164,165 +0402_00394 90,104,113,123,127,131,132,139,143,144,146,150,152,154,155,157,159,162,163,164,165 +0402_00395 72,74,90,115,123,132,136,139,146,149,152,154,155,157,159,160,164 +0402_00396 38,53,54,57,62,65,72,75,77,79,80,82,83,84,85,89,90,91,92,95,96,97,98,105,109,110,117,120,121,122,127,131,132,133,135,137,139,140,142,143,146,148,150,151,152,153,155,156,157,158,159,161,162,163,164,165 +0402_00397 53,54,82,89,92,95,97,100,104,110,113,117,123,127,131,132,136,139,140,143,144,146,150,151,152,153,154,155,156,157,158,159,161,162,163,164,165 +0402_00398 1,65,83,90,91,96,104,105,121,123,131,132,137,139,144,150,151,154,155,156,157,159,161,162,163,164,165 +0402_00399 90,104,113,123,127,131,132,139,143,146,147,152,154,155,157,159,162,163,164,165 +0402_00400 65,83,90,91,96,104,105,121,123,131,132,137,139,151,154,155,156,157,159,161,162,163,164,165 +0402_00401 72,93,113,126,127,139,143,144,146,150,152,154,157,159,160,162,163,164,165 +0402_00402 65,80,92,93,97,98,110,117,121,137,142,151,154,156,158,160,161,162,163,164,165 +0402_00403 53,65,82,89,91,95,97,98,109,113,121,123,127,131,137,139,140,143,144,146,150,152,153,154,155,156,157,159,160,161,162,163,164,165 +0402_00404 54,65,95,97,98,105,113,121,123,125,127,131,136,137,139,143,145,146,151,152,154,156,157,159,161,162,163,164,165 +0402_00405 72,82,84,93,100,104,111,113,126,127,131,139,143,144,147,150,151,152,153,155,157,158,159,160,161,162,163,164,165 +0402_00406 92,110,113,117,127,131,133,135,139,143,151,152,154,156,157,158,159,160,161,162,163,164,165 +0402_00407 24,49,54,56,63,70,71,84,90,94,95,102,104,111,119,122,123,124,130,131,133,135,136,139,140,142,146,148,151,154,155,156,157,158,159,161,162,163,164,165 +0402_00408 39,40,48,55,58,60,61,65,67,69,73,83,88,95,96,97,102,105,106,112,113,121,124,126,127,130,131,136,137,139,140,143,146,148,151,152,156,157,159,161,162,163,164,165 +0402_00409 54,65,72,83,90,91,96,104,105,121,123,131,132,137,139,146,151,152,154,155,156,157,159,161,162,163,164,165 +0402_00410 54,65,83,84,90,91,95,96,104,105,111,121,123,131,137,139,142,151,154,155,156,157,158,159,161,162,163,164,165 +0402_00411 72,93,104,113,123,126,127,132,139,140,143,144,146,149,150,152,154,155,157,159,160,162,163,164,165 +0402_00412 37,43,54,77,79,83,90,91,96,104,106,108,110,111,116,117,118,120,121,123,127,128,129,131,132,136,137,139,142,143,146,147,150,151,154,155,156,157,158,159,160,161,164,165 +0402_00413 39,40,48,51,55,58,59,60,61,64,67,69,73,81,88,102,106,112,124,130,136,139,146,148,159,160,162,163,164,165 +0402_00414 37,38,65,75,77,79,80,83,85,89,92,93,95,96,97,98,105,106,110,113,117,120,121,122,127,136,137,142,143,144,148,149,150,151,154,156,158,159,160,161,162,163,164,165 +0402_00415 49,54,79,82,91,92,95,100,108,110,117,123,131,132,136,142,146,151,153,154,155,156,157,158,159,160,161,164 +0402_00416 54,65,83,84,90,91,95,96,104,105,111,121,123,131,137,139,142,151,154,155,156,157,158,159,161,162,163,164,165 +0402_00417 54,84,90,91,92,95,104,110,111,117,123,128,131,132,136,139,140,142,146,147,151,154,155,156,157,158,159,161,162,163,164,165 +0402_00418 54,82,92,95,100,104,110,111,117,123,129,131,132,136,139,146,151,153,154,155,156,157,158,159,161,162,163,164,165 +0402_00419 65,83,90,91,93,96,104,105,113,121,123,126,127,131,132,137,139,143,146,151,152,154,155,156,157,159,160,161,162,163,164,165 +0402_00420 54,74,90,92,95,104,108,110,111,115,117,123,131,136,139,141,146,149,151,154,155,156,157,158,159,160,161,164 +0402_00421 54,82,92,95,100,104,110,117,123,131,132,136,139,144,146,150,151,153,154,155,156,157,158,159,160,161,162,163,164,165 +0402_00422 37,38,65,75,77,79,80,83,85,89,92,93,95,96,97,98,105,106,110,113,117,120,121,122,127,136,137,142,143,144,148,149,150,151,154,156,158,159,160,161,162,163,164,165 +0402_00423 53,54,57,72,89,98,113,123,126,127,131,137,139,140,143,145,146,150,152,154,157,159,160,162,163,164,165 +0402_00424 109,116,123,126,153,154,155,157,159,160,162,163,164,165 +0402_00425 53,54,57,62,72,89,90,98,104,105,113,125,127,131,132,137,139,140,143,144,145,146,150,152,157,159,162,163,164,165 +0402_00426 53,89,93,113,123,126,127,131,139,140,143,144,146,150,152,154,157,159,160,162,163,164,165 +0402_00427 53,54,57,72,82,89,90,91,98,109,113,123,126,127,131,132,137,138,139,140,143,144,145,146,150,152,153,155,157,159,162,163,164,165 +0402_00428 53,89,113,123,127,131,139,140,143,144,146,150,152,154,157,159,162,163,164,165 +0402_00429 39,40,48,55,58,60,61,67,69,73,88,102,106,112,113,124,126,127,130,136,139,140,143,146,148,152,157,159,160,162,163,164,165 +0402_00430 82,91,109,113,127,131,139,143,152,153,155,157,159,162,163,164,165 +0402_00431 90,91,104,113,123,127,131,132,139,143,144,146,147,150,152,154,155,157,159,162,163,164,165 +0402_00432 54,72,113,127,131,139,143,144,150,152,157,159,162,163,164,165 +0402_00433 29,38,43,48,50,53,54,57,62,65,66,69,72,74,75,76,77,79,80,81,82,83,84,85,88,89,90,91,92,95,96,97,98,99,100,102,104,105,106,109,110,111,112,115,117,118,120,121,122,124,126,127,128,129,130,131,132,133,135,136,137,138,139,140,141,142,143,146,147,148,149,150,151,152,153,154,155,156,157,158,159,160,161,162,163,164,165 +0402_00434 54,75,79,82,83,84,85,90,91,92,95,96,100,104,110,111,117,118,121,122,123,128,129,131,136,137,138,139,140,142,146,147,148,150,151,153,154,155,156,157,158,159,161,162,163,164,165 +0402_00435 65,83,96,105,113,121,127,131,137,139,143,151,152,156,157,161,162,163,164,165 +0402_00436 54,90,92,95,104,108,110,111,117,123,131,136,139,146,151,154,155,156,157,158,159,160,161,162,163,164,165 +0402_00437 65,72,83,90,91,96,105,121,123,131,132,136,137,139,146,151,152,154,155,156,157,159,161,162,163,164,165 +0402_00438 54,65,83,90,91,92,95,96,104,105,108,110,111,117,121,123,131,136,137,139,142,146,151,154,155,156,157,158,159,160,161,162,163,164,165 +0402_00439 38,53,54,57,62,65,72,75,77,78,79,80,82,83,85,89,90,91,92,93,95,96,97,98,105,109,110,117,119,120,121,122,127,131,132,133,135,137,139,140,142,143,144,146,148,150,151,152,153,155,156,157,158,159,160,161,162,163,164,165 +0402_00440 65,83,90,91,96,97,104,105,111,118,121,127,132,137,143,144,147,151,152,154,156,161,162,163,164,165 +0402_00441 54,65,83,90,91,92,95,96,104,105,108,110,111,117,121,123,131,136,137,139,142,146,151,154,155,156,157,158,159,160,161,162,163,164,165 +0402_00442 53,89,113,127,131,139,143,144,146,150,152,154,157,159,160,162,163,164,165 +0402_00443 89,113,123,126,127,139,143,146,152,154,157,159,160,162,163,164,165 +0402_00444 74,90,104,115,116,123,132,139,147,149,154,155,157,159,160,164 +0402_00445 25,33,36,38,43,47,53,55,58,60,61,65,67,69,73,77,78,80,81,83,84,86,88,90,91,94,96,97,102,104,106,111,112,117,119,120,121,124,129,130,131,133,135,136,137,138,142,147,148,151,153,155,156,158,159,161,162,164,165 +0402_00446 65,95,98,105,121,123,125,137,139,145,154,156,157,159,161,162,163,164,165 +0402_00447 54,82,84,95,100,104,131,132,139,151,152,153,155,157,158,161,162,163,164,165 +0402_00448 65,82,83,90,91,92,96,100,104,105,108,110,111,113,116,117,121,127,131,137,139,142,143,147,151,152,153,154,155,156,157,158,159,160,161,162,163,164,165 +0402_00449 53,84,89,92,97,110,113,117,127,131,139,143,144,150,151,152,154,156,157,158,159,161,162,163,164,165 +0402_00450 65,83,90,91,96,104,105,121,123,131,132,137,139,147,151,154,155,156,157,159,161,162,163,164,165 +0402_00451 54,72,90,91,99,113,123,125,126,127,131,132,136,139,140,143,144,145,146,150,152,154,155,157,159,162,163,164,165 +0402_00452 99,123,139,154,157,159,162,163,164,165 +0402_00453 54,65,83,90,91,92,95,96,104,105,108,110,111,117,121,123,131,132,136,137,139,142,146,151,154,155,156,157,158,159,160,161,162,163,164,165 +0402_00454 99,123,139,154,157,159,162,163,164,165 +0402_00455 53,54,57,62,72,89,90,98,104,105,113,125,127,131,132,137,139,140,143,144,145,146,150,152,157,159,162,163,164,165 +0402_00456 38,47,59,64,65,77,79,80,81,83,88,93,96,98,105,120,121,137,142,151,156,160,161,162,163,165 +0402_00457 54,82,90,91,92,95,100,104,108,110,111,114,115,116,117,118,123,128,129,131,132,136,139,146,147,151,153,154,155,156,157,158,159,160,161,164 +0402_00458 53,54,57,62,72,89,98,105,113,125,127,131,137,139,140,143,144,145,146,150,152,154,157,159,162,163,164,165 +0402_00459 54,82,90,92,95,100,104,110,111,117,123,128,129,131,132,136,139,146,147,151,153,154,155,156,157,158,159,161,162,163,164,165 +0402_00460 53,54,66,74,82,89,90,95,100,104,109,112,113,116,127,131,132,138,139,141,143,144,146,149,150,151,152,153,155,156,157,158,159,160,161,162,163,164,165 +0402_00461 53,89,113,123,127,131,139,143,144,146,150,152,154,157,159,160,162,163,164,165 +0402_00462 66,83,89,90,91,92,96,104,110,111,112,114,115,116,117,121,127,132,136,137,143,149,150,151,154,155,156,158,159,160,161,164,165 +0402_00463 54,65,79,83,84,90,91,92,95,96,104,105,110,111,117,121,131,137,142,151,154,155,156,158,161,162,163,164,165 +0402_00464 54,82,92,95,99,100,104,110,117,123,131,132,136,139,146,151,153,154,155,156,157,158,159,161,162,163,164,165 +0402_00465 53,54,57,72,82,89,90,91,98,109,113,123,125,126,127,131,132,137,139,140,143,144,145,146,147,150,152,153,154,155,157,159,162,163,164,165 +0402_00466 38,54,57,62,65,72,75,77,79,80,83,84,85,86,88,89,90,91,92,93,95,96,97,98,105,110,115,117,120,121,122,127,131,132,133,135,137,139,142,143,146,148,150,151,152,153,155,156,157,158,159,160,161,162,163,164,165 +0402_00467 113,123,127,131,139,143,144,146,150,152,154,157,159,160,162,163,164,165 +0402_00468 113,127,139,143,152,154,157,159,162,163,164,165 +0402_00469 54,72,74,82,84,90,92,95,97,100,104,109,110,111,113,116,117,126,127,131,132,138,139,142,143,146,149,151,152,153,154,155,156,157,158,159,160,161,162,163,164,165 +0402_00470 37,38,53,54,65,72,75,77,79,80,82,85,89,90,91,92,95,97,98,100,104,105,106,109,110,113,117,120,121,122,127,128,131,132,136,137,138,139,140,142,143,144,145,146,148,149,150,151,152,153,154,155,156,157,158,159,160,161,162,163,164,165 +0402_00471 65,83,84,90,91,92,96,104,105,110,111,117,121,131,132,137,142,151,154,155,156,158,161,162,163,164,165 +0402_00472 25,41,43,65,77,78,79,80,82,83,86,88,90,91,93,96,100,104,106,108,111,116,119,120,121,129,131,137,138,142,144,147,149,150,151,153,155,156,158,160,161,162,165 +0402_00473 50,53,65,76,80,83,90,91,96,99,104,105,108,116,118,120,121,123,131,132,136,137,139,140,141,142,144,146,147,149,150,151,154,155,156,157,159,160,161,162,164,165 +0402_00474 65,82,83,84,90,91,93,96,100,104,105,111,113,121,126,127,131,137,142,143,147,151,152,153,155,156,157,158,160,161,162,163,164,165 +0402_00475 65,83,90,91,96,104,105,118,121,123,131,132,137,139,147,151,154,155,156,157,159,161,162,163,164,165 +0402_00476 53,54,79,84,90,92,93,95,97,104,108,110,111,117,123,126,131,132,136,139,140,142,146,151,154,155,156,157,158,159,160,161,162,163,164,165 +0402_00477 65,82,83,84,90,91,96,100,104,105,111,121,131,137,142,147,151,153,155,156,158,161,162,163,165 +0402_00478 8,11,19,36,47,54,66,74,79,81,83,84,85,88,92,95,96,97,105,110,112,117,120,121,122,123,127,131,133,136,137,139,140,142,143,146,148,149,150,151,154,156,157,158,159,160,161,162,163,164,165 +0402_00479 90,114,123,139,154,155,157,159,160,162,163,164,165 +0402_00480 82,100,110,117,151,153,154,155,158,161,162,163,164,165 +0402_00481 79,82,84,85,86,91,92,100,104,108,110,111,114,116,117,122,129,131,133,135,138,142,147,148,149,151,153,154,155,156,158,160,161,162,163,164,165 +0402_00482 65,82,83,86,90,91,93,96,100,104,105,111,115,116,121,131,137,142,147,151,153,155,156,158,160,161,162,163,165 +0402_00483 21,24,36,38,43,45,47,49,56,63,65,70,71,74,76,77,79,81,82,83,85,86,88,90,91,93,94,96,97,99,100,102,104,108,111,115,119,120,121,122,124,128,129,130,131,137,138,141,142,147,148,149,151,153,155,156,158,159,160,161,162,164,165 +0402_00484 90,91,104,118,123,132,139,147,154,155,157,159,162,163,164,165 +0402_00485 54,72,113,127,131,139,143,144,150,152,157,159,160,162,163,164,165 +0402_00486 74,85,86,93,100,111,113,115,116,122,127,139,143,147,148,149,152,153,155,157,158,160,161,162,163,164,165 +0402_00487 14,36,67,81,83,88,90,91,96,104,118,120,123,124,128,129,132,137,139,147,153,154,155,157,159,164,165 +0402_00488 82,90,91,104,109,118,123,128,129,131,132,139,146,147,153,154,155,157,159,164 +0402_00489 54,84,89,93,95,113,126,127,131,139,141,143,144,146,149,150,151,152,156,157,158,159,160,161,162,163,164,165 +0402_00490 54,72,113,127,131,139,143,144,150,152,157,159,160,162,163,164,165 +0402_00491 90,91,104,108,114,115,116,118,123,128,129,132,139,147,154,155,157,159,160,164 +0402_00492 54,72,90,91,104,108,114,115,116,118,123,128,129,131,132,139,146,147,152,154,155,157,159,160,164 +0402_00493 93,113,116,123,126,127,132,139,143,146,152,154,155,157,159,160,162,163,164,165 +0402_00494 72,93,113,123,126,127,139,140,143,144,146,149,150,152,154,157,159,160,162,163,164,165 +0402_00495 65,95,98,105,113,121,125,127,137,139,143,145,152,156,157,161,162,163,164,165 +0402_00496 65,82,83,90,91,92,93,96,100,104,105,108,110,111,113,116,117,121,126,127,131,137,142,143,147,149,151,152,153,154,155,156,157,158,159,160,161,162,163,164,165 +0402_00497 65,83,96,97,105,121,137,151,154,156,161,162,163,164,165 +0402_00498 89,93,113,126,127,139,143,146,149,152,157,159,160,162,163,164,165 +0402_00499 90,91,108,114,115,118,123,128,129,139,147,149,154,155,157,159,160,164 +0402_00500 53,89,99,113,125,127,131,139,143,145,146,152,157,159,162,163,164,165 +0402_00501 21,24,38,43,45,49,56,57,63,70,71,74,76,77,79,82,83,85,86,88,90,91,93,94,95,96,97,99,100,102,104,108,111,115,119,122,124,128,129,130,131,132,137,138,141,142,146,147,148,149,151,152,153,155,156,158,159,160,161,162,164,165 +0402_00502 32,33,51,55,58,59,60,61,64,67,69,73,75,79,81,82,83,84,85,86,88,89,90,91,92,93,94,96,97,100,102,106,108,110,111,112,113,114,116,117,118,121,122,124,126,127,128,129,130,131,136,137,138,140,142,143,144,146,147,148,149,150,151,152,153,154,155,156,157,158,159,160,161,162,163,164,165 +0402_00503 53,89,105,113,123,125,127,131,139,143,144,145,146,150,152,154,157,159,162,163,164,165 +0402_00504 24,49,56,63,70,71,89,94,95,102,113,119,122,124,127,130,133,135,139,143,144,146,148,150,152,156,157,158,159,160,161,162,163,164,165 +0402_00505 65,82,83,90,91,96,104,105,109,121,131,132,137,139,147,151,153,155,156,157,161,162,163,164,165 +0402_00506 90,91,104,118,123,129,132,139,147,154,155,157,159,162,163,164,165 +0402_00507 32,33,37,43,51,55,58,59,60,61,64,67,69,73,77,81,82,88,89,90,91,94,97,100,102,104,106,110,111,112,114,115,116,117,118,124,130,131,136,142,146,147,148,149,151,153,154,155,156,158,159,160,161,162,163,164,165 +0402_00508 65,83,90,91,96,105,121,132,137,151,154,155,156,161,162,163,164,165 +0402_00509 38,52,62,65,69,70,74,77,79,80,83,85,91,92,94,95,96,100,108,110,111,114,115,116,117,118,120,121,122,123,124,125,128,129,130,131,132,136,137,139,141,142,144,145,146,147,148,149,150,151,153,154,155,156,157,158,159,160,161,162,163,164,165 +0402_00510 41,65,83,90,91,96,105,111,121,137,142,151,155,156,161,162,163,165 +0402_00511 54,79,82,84,86,88,90,91,92,95,100,104,108,110,111,114,115,116,117,118,123,128,129,131,132,136,138,139,140,142,146,147,151,153,154,155,156,157,158,159,160,161,164 +0402_00512 83,92,96,105,110,117,121,127,135,137,143,144,150,151,154,156,158,160,161,162,163,164,165 +0402_00513 84,109,114,123,126,133,135,151,153,154,155,156,157,158,159,160,161,162,163,164,165 +0402_00514 123,125,136,139,145,146,152,154,157,159,160,162,163,164,165 +0402_00515 1,90,91,104,108,112,114,115,116,118,123,128,129,132,139,147,154,155,157,159,160,164 +0402_00516 54,82,90,91,92,95,100,104,108,110,111,114,115,116,117,118,123,128,129,131,132,136,139,146,147,151,153,154,155,156,157,158,159,160,161,164 +0402_00517 90,91,104,108,114,115,116,118,123,128,129,132,139,147,154,155,157,159,160,164 +0402_00518 14,36,67,81,83,84,88,90,91,92,96,104,110,111,117,118,120,124,128,129,132,137,147,151,153,154,155,156,158,161,164,165 +0402_00519 54,72,74,82,89,90,92,95,97,100,104,109,110,111,113,114,115,116,117,126,127,131,132,133,135,136,138,139,140,141,142,143,144,146,147,149,150,151,152,153,154,155,156,157,158,159,160,161,162,163,164,165 +0402_00520 65,83,96,105,121,137,151,156,161,162,163,165 +0402_00521 82,90,91,104,109,118,123,128,129,131,132,139,146,147,153,154,155,157,159,164 +0402_00522 38,50,54,65,74,76,77,79,80,82,83,91,96,98,99,100,105,116,120,121,131,133,135,137,142,149,151,153,155,156,158,160,161,162,163,165 +0402_00523 65,77,79,83,96,105,120,121,137,142,144,149,150,151,156,160,161,162,163,165 +0402_00524 66,90,91,96,104,105,108,112,115,116,118,123,127,128,129,131,132,139,140,141,143,145,146,147,149,150,152,154,155,157,159,160,163,164,165 +0402_00525 65,83,84,90,91,95,96,104,105,109,111,114,121,123,126,128,131,137,142,151,153,154,155,156,157,158,159,160,161,162,163,164,165 +0402_00526 65,83,90,91,93,96,105,116,121,123,126,132,137,151,154,155,156,157,159,160,161,162,163,164,165 +0402_00527 26,50,53,66,72,76,82,89,90,91,96,99,104,105,108,109,112,115,116,118,127,128,129,131,132,136,139,140,143,145,146,147,149,150,152,153,154,155,157,159,160,163,164,165 +0402_00528 30,49,74,85,86,89,93,95,100,108,112,114,115,116,118,122,123,126,128,129,132,136,140,141,146,147,148,149,152,153,154,155,157,158,159,160,161,164 +0402_00529 39,40,48,51,55,58,59,60,61,64,67,69,73,81,88,102,105,106,112,124,125,130,131,133,135,136,139,145,146,148,151,156,158,159,161,162,163,164,165 +0402_00530 26,50,53,66,72,76,82,89,90,91,96,99,104,105,108,109,112,115,116,118,127,128,129,131,132,136,139,140,143,145,146,147,149,150,152,153,154,155,157,159,160,163,164,165 +0402_00531 109,113,114,115,123,126,127,132,139,143,146,147,152,153,154,155,157,159,160,162,163,164,165 +0402_00532 74,115,123,139,141,149,154,155,157,159,160,162,163,164,165 +0402_00533 38,52,62,65,66,69,70,75,77,78,79,80,83,85,92,94,95,96,97,100,105,110,111,112,114,115,116,117,118,119,120,121,122,124,125,127,128,129,130,137,142,143,144,145,147,148,150,151,153,154,155,156,158,160,161,162,163,164,165 +0402_00534 90,104,108,114,115,116,118,123,128,129,132,139,147,149,154,155,157,159,160,164 +0402_00535 50,54,76,79,84,90,92,95,97,99,104,109,110,111,114,116,117,123,126,127,128,131,132,133,136,140,141,142,143,146,149,150,151,152,153,154,155,156,157,158,159,160,161,163,164,165 +0402_00536 65,83,90,91,96,105,108,109,114,121,123,126,129,132,137,151,153,154,155,156,157,159,160,161,162,163,164,165 diff --git a/processed_data/0402/0402_fingerprints_maccs_isomeric_success.tsv b/processed_data/0402/0402_fingerprints_maccs_isomeric_success.tsv new file mode 100644 index 000000000..4e7cb1e22 --- /dev/null +++ b/processed_data/0402/0402_fingerprints_maccs_isomeric_success.tsv @@ -0,0 +1,537 @@ +id bits.on +0402_00001 29,43,48,69,72,89,102,106,112,124,126,127,130,131,136,139,140,143,146,148,150,152,157,159,163,164,165 +0402_00002 29,38,43,48,57,62,65,69,72,75,77,79,80,83,84,85,89,90,91,92,95,96,97,98,102,105,106,109,110,112,117,120,121,122,124,126,127,130,131,132,133,135,136,137,139,140,142,143,146,148,150,151,152,153,155,156,157,158,159,161,162,163,164,165 +0402_00003 29,37,38,43,48,53,54,57,62,65,69,72,75,77,80,83,84,85,89,90,91,92,95,96,97,98,102,106,109,110,112,113,117,120,121,122,124,126,127,130,131,132,133,135,136,137,139,140,142,143,144,146,148,150,151,152,153,154,155,156,157,158,159,161,162,163,164,165 +0402_00004 29,37,43,48,53,54,57,62,65,69,72,75,77,80,83,85,89,90,91,92,95,96,97,98,102,106,109,110,112,113,117,120,121,122,124,126,127,130,131,132,133,136,137,139,140,142,143,144,146,148,150,151,152,153,154,155,156,157,158,159,161,162,163,164,165 +0402_00005 29,43,48,53,54,69,72,89,90,91,102,104,106,109,112,123,124,126,130,131,132,136,139,140,146,148,152,153,154,155,157,159,164 +0402_00006 53,54,66,72,89,90,91,104,112,123,131,132,136,139,140,146,152,154,155,157,159,164 +0402_00007 50,76,90,91,99,104,123,131,132,136,139,140,146,154,155,157,159,164 +0402_00008 29,34,43,48,69,72,76,99,102,106,112,123,124,126,130,131,136,139,140,146,148,152,154,157,159,164 +0402_00009 29,37,43,48,53,57,62,65,69,72,75,77,80,83,85,89,90,91,92,96,97,98,102,104,106,109,110,111,112,113,117,120,121,122,124,126,127,128,129,130,131,132,133,136,137,139,140,142,143,144,146,148,150,151,152,153,154,155,156,157,158,159,161,162,163,164,165 +0402_00010 53,54,72,89,90,91,104,123,131,132,136,139,140,146,152,154,155,157,159,164 +0402_00011 29,38,43,48,53,54,57,62,65,69,72,75,77,79,80,83,85,89,90,91,92,95,96,97,98,102,105,106,109,110,112,113,117,120,121,122,124,126,127,130,131,132,133,136,137,139,140,142,143,146,148,150,151,152,153,154,155,156,157,158,159,161,162,163,164,165 +0402_00012 29,37,48,53,54,57,62,65,69,72,75,77,80,83,85,89,90,91,92,95,96,97,98,102,106,109,110,112,113,117,120,121,122,123,124,126,127,130,131,132,133,136,137,139,140,142,143,144,145,146,148,150,151,152,153,154,155,156,157,158,159,161,162,163,164,165 +0402_00013 25,29,38,43,48,53,54,57,62,65,69,72,75,77,79,80,83,84,85,89,90,91,92,95,96,97,98,102,105,106,109,110,112,113,117,120,121,122,124,126,127,130,131,132,133,135,136,137,139,140,142,143,146,148,150,151,152,153,154,155,156,157,158,159,161,162,163,164,165 +0402_00014 29,43,48,54,69,72,89,90,102,104,106,109,112,123,124,126,130,131,132,136,139,140,146,148,152,153,154,155,157,159,164 +0402_00015 29,43,48,53,69,72,82,89,90,91,102,106,109,112,123,124,126,130,131,132,136,139,140,146,148,152,153,154,155,157,159,164 +0402_00016 29,37,38,43,48,53,54,57,62,65,69,72,75,77,80,83,84,85,89,90,91,92,95,96,97,98,102,106,109,110,112,113,117,120,121,122,124,126,127,130,131,132,133,135,136,137,139,140,142,143,144,146,148,150,151,152,153,154,155,156,157,158,159,161,162,163,164,165 +0402_00017 90,91,104,123,131,132,136,139,140,146,154,155,157,159,164 +0402_00018 29,37,43,48,53,54,57,62,65,69,72,75,77,80,83,85,89,90,91,92,95,96,97,98,102,106,109,110,112,113,117,120,121,122,124,126,127,130,131,132,133,136,137,139,140,142,143,144,146,148,150,151,152,153,154,155,156,157,158,159,161,162,163,164,165 +0402_00019 29,43,48,53,69,89,102,104,106,112,123,124,130,131,132,136,139,140,146,148,153,154,155,157,159,164 +0402_00020 29,37,38,43,48,53,57,62,65,69,72,75,77,80,83,84,85,89,90,92,96,97,98,102,104,106,109,110,111,112,113,117,120,121,122,124,126,127,128,129,130,131,132,133,135,136,137,139,140,142,143,144,146,148,150,151,152,153,154,155,156,157,158,159,161,162,163,164,165 +0402_00021 53,54,72,89,123,131,136,139,140,146,152,154,157,159,164 +0402_00022 99,123,131,136,139,140,146,154,157,159,164 +0402_00023 53,89,104,123,131,132,136,139,140,146,154,155,157,159,164 +0402_00024 53,89,91,104,123,131,132,136,139,140,146,152,154,155,157,159,164 +0402_00025 29,38,43,48,53,54,57,62,65,69,72,75,77,79,80,83,85,89,90,91,92,95,96,97,98,102,105,106,109,110,112,113,117,120,121,122,124,126,127,130,131,132,133,136,137,139,140,142,143,146,148,150,151,152,153,154,155,156,157,158,159,161,162,163,164,165 +0402_00026 29,43,48,54,69,84,89,90,95,102,104,106,109,111,112,123,124,126,130,131,136,139,140,146,148,151,153,154,155,156,157,158,159,161,164 +0402_00027 34,50,76,90,99,104,123,131,132,136,139,140,146,154,155,157,159,164 +0402_00028 29,43,48,53,54,69,72,82,89,90,91,102,104,106,109,112,124,126,130,131,132,136,138,139,140,146,148,152,153,154,155,157,159,164 +0402_00029 53,54,72,89,123,131,136,139,140,146,152,154,157,159,164 +0402_00030 29,43,48,53,54,57,69,72,83,89,90,91,96,102,106,109,112,123,124,126,127,130,131,132,137,139,140,143,146,148,150,152,153,155,157,159,164,165 +0402_00031 53,54,72,89,90,104,123,131,132,136,139,140,146,152,154,155,157,159,164 +0402_00032 25,29,38,43,48,53,54,57,62,65,69,72,75,77,79,80,83,84,85,89,90,91,92,95,96,97,98,102,105,106,109,110,112,113,117,120,121,122,124,126,127,130,131,132,133,135,136,137,139,140,142,143,146,148,150,151,152,153,154,155,156,157,158,159,161,162,163,164,165 +0402_00033 53,54,66,72,89,90,104,112,115,123,131,132,136,139,140,146,152,154,155,157,159,160,164 +0402_00034 90,104,123,131,132,136,139,140,146,147,154,155,157,159,164 +0402_00035 53,54,72,89,123,131,136,139,140,146,152,154,157,159,164 +0402_00036 29,43,48,53,54,57,69,72,89,90,91,98,102,106,109,112,123,124,126,127,130,131,132,137,139,140,143,146,148,150,152,153,155,157,159,163,164,165 +0402_00037 29,43,48,53,54,57,69,72,82,89,90,91,98,102,106,109,112,123,124,126,127,130,131,132,137,139,140,143,146,148,150,152,153,155,157,159,163,164,165 +0402_00038 29,43,48,53,69,72,82,89,90,91,102,106,109,112,124,126,130,131,132,138,139,140,146,148,152,153,155,157,159,164 +0402_00039 90,91,104,118,123,131,132,136,139,140,146,147,154,155,157,159,164 +0402_00040 53,72,82,88,90,123,131,132,136,139,146,152,153,154,155,157,159,164 +0402_00041 53,89,123,131,136,139,140,146,154,157,159,160,164 +0402_00042 53,54,72,89,123,131,136,139,140,146,152,154,157,159,164 +0402_00043 72,90,91,104,118,123,131,132,136,139,140,146,147,152,154,155,157,159,164 +0402_00044 54,90,91,92,95,104,108,110,111,117,123,131,132,136,139,140,146,147,151,154,155,156,157,158,159,160,161,164 +0402_00045 90,104,115,123,131,132,136,139,140,146,154,155,157,159,160,164 +0402_00046 53,72,89,123,131,136,139,140,146,152,154,157,159,164 +0402_00047 72,90,91,104,123,131,132,136,139,140,146,147,152,154,155,157,159,164 +0402_00048 29,37,38,43,48,57,62,65,69,72,75,77,80,82,83,84,85,89,91,92,95,96,97,98,102,106,109,110,112,113,117,120,121,122,124,126,127,130,131,132,133,135,136,137,139,140,142,143,144,146,148,150,151,152,153,154,155,156,157,158,159,161,162,163,164,165 +0402_00049 29,37,38,43,48,53,54,57,62,65,69,72,75,77,79,80,83,85,89,90,91,92,95,96,97,98,102,105,106,109,110,112,113,117,120,121,122,124,126,127,130,131,132,133,136,137,139,140,142,143,146,148,150,151,152,153,154,155,156,157,158,159,161,162,163,164,165 +0402_00050 53,66,89,91,104,112,115,123,131,132,136,139,140,146,152,154,155,157,159,160,164 +0402_00051 54,72,90,91,104,118,123,131,132,136,139,140,146,147,152,154,155,157,159,164 +0402_00052 54,72,90,91,104,123,131,132,136,139,140,146,147,152,154,155,157,159,164 +0402_00053 53,54,90,92,95,97,104,108,110,111,117,123,131,132,136,139,140,146,151,154,155,156,157,158,159,160,161,164 +0402_00054 53,54,72,89,90,104,123,131,132,136,139,140,146,152,154,155,157,159,164 +0402_00055 90,91,104,115,116,123,131,132,136,139,140,146,147,154,155,157,159,160,164 +0402_00056 99,123,131,136,139,140,146,154,157,159,164 +0402_00057 29,43,48,53,54,57,69,72,84,89,90,91,95,97,98,102,106,109,112,123,124,126,127,130,131,132,133,137,139,140,143,146,148,150,151,152,153,155,156,157,158,159,161,163,164,165 +0402_00058 53,89,90,114,123,131,136,139,140,146,154,155,157,159,160,164 +0402_00059 50,76,99,123,131,136,139,140,146,154,157,159,160,164 +0402_00060 91,104,115,123,131,132,136,139,140,146,154,155,157,159,160,164 +0402_00061 90,91,104,118,123,129,131,132,136,139,140,146,147,154,155,157,159,164 +0402_00062 29,37,43,48,54,57,62,65,69,72,75,77,80,83,85,89,90,91,92,95,96,97,98,102,106,109,110,112,113,117,120,121,122,124,126,127,130,131,132,133,136,137,139,140,142,143,144,146,148,150,151,152,153,154,155,156,157,158,159,161,162,163,164,165 +0402_00063 29,38,43,48,53,54,57,62,65,69,72,75,77,79,80,83,84,85,89,90,91,92,95,96,97,98,102,105,106,109,110,112,117,120,121,122,124,126,127,130,131,132,133,135,136,137,139,140,142,143,146,148,150,151,152,153,155,156,157,158,159,161,162,163,164,165 +0402_00064 25,29,38,43,48,53,57,62,65,69,72,75,77,79,80,83,84,85,89,90,92,95,96,97,98,102,104,105,106,109,110,111,112,113,117,120,121,122,124,126,127,128,129,130,131,132,133,135,136,137,139,140,142,143,146,148,150,151,152,153,154,155,156,157,158,159,161,162,163,164,165 +0402_00065 29,37,48,53,54,57,62,65,69,72,75,77,80,82,83,85,89,90,91,92,95,96,97,98,102,106,109,110,112,113,117,120,121,122,123,124,126,127,130,131,132,133,136,137,138,139,140,142,143,144,145,146,148,150,151,152,153,154,155,156,157,158,159,161,162,163,164,165 +0402_00066 65,95,97,98,121,123,131,136,137,139,140,144,146,150,154,156,157,159,161,162,163,164,165 +0402_00067 39,40,48,51,53,54,55,58,60,61,67,69,73,84,88,90,95,97,102,104,106,111,112,123,124,130,131,132,136,139,140,146,148,151,153,154,155,156,157,158,159,161,164 +0402_00068 50,76,91,99,104,115,123,131,132,136,139,140,146,154,155,157,159,160,164 +0402_00069 72,123,136,139,146,152,154,157,159,160,164 +0402_00070 40,51,53,54,55,58,60,61,67,69,73,84,88,90,95,97,102,104,111,123,124,130,131,132,136,139,140,146,148,151,153,154,155,156,157,158,159,161,164 +0402_00071 29,37,38,43,48,57,62,65,69,72,75,77,80,83,84,85,89,90,92,96,97,98,102,104,106,109,110,111,112,113,117,120,121,122,124,126,127,128,129,130,131,132,133,135,136,137,139,140,142,143,144,146,148,150,151,152,153,154,155,156,157,158,159,161,162,163,164,165 +0402_00072 53,54,84,89,95,123,131,136,139,140,146,151,154,156,157,158,159,161,164 +0402_00073 25,43,77,78,84,90,91,95,97,104,106,111,119,123,131,132,136,139,140,142,146,151,154,155,156,157,158,159,161,164 +0402_00074 90,91,104,115,116,123,129,131,132,136,139,140,146,147,154,155,157,159,160,164 +0402_00075 29,43,48,69,82,84,90,91,95,100,102,104,106,109,111,112,124,126,130,131,132,138,139,140,146,147,148,151,153,155,157,158,159,161,164 +0402_00076 29,38,43,48,53,54,57,62,65,69,72,75,77,79,80,83,84,85,89,90,91,92,95,96,97,102,106,109,110,112,117,120,121,122,124,126,127,130,131,132,133,135,136,137,139,140,142,143,144,146,148,150,151,152,153,154,155,156,157,158,159,161,162,164,165 +0402_00077 29,43,48,53,69,82,84,90,97,100,102,104,106,111,112,124,130,131,132,138,139,146,147,148,151,153,155,158,159,161,164 +0402_00078 54,84,90,91,95,104,111,123,131,132,136,139,140,146,147,151,154,155,156,157,158,159,161,164 +0402_00079 54,84,90,91,95,104,111,118,123,131,132,136,139,140,146,147,151,154,155,156,157,158,159,161,164 +0402_00080 53,54,84,90,95,97,104,111,123,131,132,136,139,140,146,151,154,155,156,157,158,159,161,164 +0402_00081 90,91,104,118,123,128,129,131,132,136,139,140,146,147,154,155,157,159,164 +0402_00082 29,37,48,53,54,57,62,65,69,72,75,77,80,82,83,85,89,90,91,92,95,96,97,98,102,106,109,110,112,113,117,120,121,122,123,124,126,127,130,131,132,133,136,137,138,139,140,142,143,144,145,146,148,150,151,152,153,154,155,156,157,158,159,161,162,163,164,165 +0402_00083 54,84,90,91,95,104,111,118,123,131,132,136,139,140,146,147,151,154,155,156,157,158,159,161,164 +0402_00084 29,37,48,53,54,57,62,65,69,72,75,77,80,82,83,85,89,90,91,92,95,96,97,98,102,106,109,110,112,113,117,120,121,122,123,124,126,127,130,131,132,133,136,137,138,139,140,142,143,144,145,146,148,150,151,152,153,154,155,156,157,158,159,161,162,163,164,165 +0402_00085 37,38,43,53,54,77,80,84,95,97,106,110,117,123,131,136,139,140,142,146,151,154,156,157,158,159,161,164 +0402_00086 53,54,72,89,113,123,127,131,139,140,143,144,146,150,152,154,157,159,162,163,164,165 +0402_00087 53,54,57,72,89,98,123,127,131,137,139,140,143,146,150,152,154,157,159,163,164,165 +0402_00088 29,38,43,48,54,57,62,65,69,72,75,77,79,80,83,85,89,90,91,92,95,96,97,98,102,105,106,109,110,112,113,117,120,121,122,124,126,127,130,131,132,133,136,137,139,140,142,143,146,148,150,151,152,153,154,155,156,157,158,159,161,162,163,164,165 +0402_00089 29,37,48,53,54,57,62,65,69,72,75,77,80,82,83,85,89,90,91,92,95,96,97,98,102,106,109,110,112,113,117,120,121,122,123,124,126,127,130,131,132,133,136,137,138,139,140,142,143,144,145,146,148,150,151,152,153,154,155,156,157,158,159,160,161,162,163,164,165 +0402_00090 50,53,54,72,76,89,90,91,99,104,123,127,131,132,139,140,143,146,150,152,154,157,159,163,164,165 +0402_00091 53,54,72,82,89,90,91,104,109,123,131,132,139,140,146,152,153,154,155,157,159,164 +0402_00092 25,29,38,43,48,53,54,57,62,65,69,72,75,77,79,80,82,83,84,85,89,90,91,92,95,96,97,98,102,105,106,109,110,112,113,117,120,121,122,123,124,126,127,130,131,132,133,135,136,137,138,139,140,142,143,145,146,148,150,151,152,153,154,155,156,157,158,159,161,162,163,164,165 +0402_00093 53,54,72,82,89,90,91,109,123,131,132,136,139,140,146,152,153,154,155,157,159,164 +0402_00094 29,37,48,53,54,57,62,65,69,72,75,77,80,82,83,85,89,90,91,92,95,96,97,98,102,106,109,110,112,113,117,120,121,122,123,124,126,127,130,131,132,133,136,137,138,139,140,142,143,144,145,146,148,150,151,152,153,154,155,156,157,158,159,160,161,162,163,164,165 +0402_00095 54,84,86,88,90,91,95,104,111,123,131,132,136,138,139,140,146,151,153,154,155,156,157,158,159,161,164 +0402_00096 123,131,136,139,140,144,146,150,154,157,159,162,163,164,165 +0402_00097 54,90,91,93,95,104,108,111,116,123,131,132,136,139,140,146,147,151,154,155,156,157,158,159,160,161,164 +0402_00098 53,54,57,72,76,82,83,89,91,96,99,104,109,123,127,131,132,137,139,140,143,146,150,152,153,154,155,157,159,164,165 +0402_00099 37,43,53,65,77,80,89,92,97,98,106,110,113,117,120,121,123,127,131,136,137,139,140,142,143,144,146,150,151,154,156,157,159,161,162,163,164,165 +0402_00100 25,29,38,43,48,54,57,62,65,69,72,75,77,79,80,83,84,85,89,90,91,92,95,96,97,98,102,105,106,109,110,112,113,117,120,121,122,124,126,127,130,131,132,133,135,136,137,139,140,142,143,146,148,150,151,152,153,154,155,156,157,158,159,161,162,163,164,165 +0402_00101 54,82,95,100,104,110,117,123,131,132,136,139,146,151,153,154,155,157,158,159,161,164 +0402_00102 53,54,72,82,89,90,104,109,123,131,132,139,140,146,152,153,154,155,157,159,164 +0402_00103 54,84,86,88,90,91,95,104,111,123,129,131,136,138,139,140,142,146,147,151,153,154,155,156,157,158,159,161,164 +0402_00104 39,40,48,53,54,55,57,58,60,61,67,69,72,73,84,88,89,90,91,95,97,98,102,106,109,112,123,124,126,127,130,131,132,133,136,137,139,140,143,146,148,150,151,152,153,155,156,157,158,159,161,163,164,165 +0402_00105 53,54,66,72,89,90,91,104,112,123,127,131,132,139,140,143,146,150,152,154,157,159,163,164,165 +0402_00106 54,72,113,123,127,131,139,140,143,144,146,150,152,154,157,159,162,163,164,165 +0402_00107 39,40,48,51,53,55,58,59,60,61,64,67,69,73,81,88,89,102,106,112,113,123,124,127,130,131,136,139,140,143,144,146,148,150,152,154,157,159,162,163,164,165 +0402_00108 29,38,43,48,53,54,57,62,65,69,72,75,77,79,80,83,84,85,89,90,91,92,95,96,97,98,102,105,106,109,110,112,117,120,121,122,124,126,127,130,131,132,133,135,136,137,139,140,142,143,146,148,150,151,152,153,155,156,157,158,159,161,162,163,164,165 +0402_00109 53,54,66,72,74,89,90,104,112,116,123,131,132,136,139,140,146,149,152,154,155,157,159,160,164 +0402_00110 25,29,38,43,48,53,57,62,65,69,72,75,77,79,80,83,84,85,89,90,92,95,96,97,98,102,104,105,106,109,110,111,112,113,117,120,121,122,124,126,127,128,129,130,131,132,133,135,136,137,139,140,142,143,146,148,150,151,152,153,154,155,156,157,158,159,161,162,163,164,165 +0402_00111 29,30,37,38,48,49,54,57,62,65,69,72,74,75,77,80,83,84,85,86,89,90,91,92,93,95,96,97,98,100,102,106,109,110,111,112,113,115,116,117,120,121,122,124,126,127,130,131,132,133,135,136,137,138,139,140,141,142,143,144,146,147,148,149,150,151,152,153,154,155,156,157,158,159,160,161,162,163,164,165 +0402_00112 29,38,43,48,53,57,62,65,69,72,75,77,79,80,83,84,85,89,90,92,96,97,98,102,104,105,106,109,110,111,112,117,120,121,122,124,126,127,128,129,130,131,132,133,135,136,137,139,140,142,143,146,148,150,151,152,153,155,156,157,158,159,161,162,163,164,165 +0402_00113 50,54,72,76,89,90,99,104,123,127,131,132,136,139,140,143,146,150,152,154,157,159,163,164,165 +0402_00114 37,43,53,77,82,84,90,91,97,100,104,106,110,111,117,123,131,132,136,139,142,146,147,151,153,154,155,156,157,158,159,161,164 +0402_00115 54,84,90,91,95,104,111,118,123,131,136,139,140,142,146,147,151,154,155,156,157,158,159,161,164 +0402_00116 54,79,82,84,91,92,95,100,104,110,111,117,123,129,131,132,136,138,139,142,146,151,153,154,155,156,157,158,159,161,164 +0402_00117 54,72,123,131,139,146,152,154,157,159,160,164 +0402_00118 53,54,57,72,82,89,90,92,95,97,98,104,109,110,112,117,123,127,131,132,133,136,137,139,140,143,146,150,151,152,153,154,155,156,157,158,159,160,161,163,164,165 +0402_00119 53,54,82,84,88,90,95,104,111,123,131,139,151,153,154,155,156,157,158,159,161,164 +0402_00120 54,84,90,91,95,97,104,109,111,118,123,126,128,129,131,132,136,139,140,146,147,151,153,154,155,156,157,158,159,161,164 +0402_00121 53,54,72,82,89,90,91,104,109,123,131,132,139,140,146,147,152,153,154,155,157,159,164 +0402_00122 54,72,123,131,139,146,152,154,157,159,160,164 +0402_00123 53,54,72,82,84,89,90,91,95,97,104,109,123,131,132,139,140,146,151,152,153,154,155,156,157,158,159,161,164 +0402_00124 53,54,80,84,90,92,95,97,104,110,111,117,123,131,132,136,139,142,146,151,154,155,156,157,158,159,161,164 +0402_00125 32,33,51,54,58,60,61,67,69,73,84,86,88,90,91,93,94,95,102,104,111,112,115,116,117,119,123,124,130,131,132,136,139,142,146,147,148,151,153,154,155,156,157,158,159,160,161,164 +0402_00126 39,40,48,51,53,55,58,60,61,67,69,73,82,84,88,90,97,100,102,104,106,111,112,124,130,131,132,136,138,139,146,147,148,151,153,155,158,159,161,164 +0402_00127 53,54,72,89,127,131,139,140,143,146,150,152,157,159,163,164,165 +0402_00128 53,54,82,89,90,92,95,104,108,109,110,111,117,123,131,136,139,140,146,151,153,154,155,156,157,158,159,160,161,164 +0402_00129 53,54,80,84,90,92,95,97,104,108,110,111,117,123,131,132,136,139,140,142,146,151,154,155,156,157,158,159,160,161,164 +0402_00130 53,54,82,84,89,90,95,104,109,111,123,131,139,146,151,153,154,155,156,157,158,159,161,164 +0402_00131 53,82,84,90,97,100,104,111,123,131,132,139,147,151,153,154,155,157,158,159,161,164 +0402_00132 53,54,82,84,90,91,95,97,104,109,111,123,131,132,139,146,147,151,153,154,155,156,157,158,159,161,164 +0402_00133 54,84,90,91,92,95,104,110,111,117,123,131,132,136,139,142,146,147,151,154,155,156,157,158,159,161,164 +0402_00134 37,43,53,54,77,80,89,90,91,92,95,97,98,104,106,110,111,117,120,121,123,127,131,132,136,137,139,140,142,143,146,151,154,156,157,158,159,161,163,164,165 +0402_00135 53,54,84,89,95,123,131,139,146,151,152,154,156,157,158,159,160,161,164 +0402_00136 53,54,79,82,84,90,95,97,100,104,111,123,131,139,142,151,153,154,155,156,157,158,159,161,164 +0402_00137 82,84,90,91,100,104,111,118,123,131,132,139,147,151,153,154,155,157,158,159,161,164 +0402_00138 54,84,95,123,131,139,151,154,156,157,158,159,160,161,164 +0402_00139 54,84,95,123,131,139,151,154,156,157,158,159,160,161,164 +0402_00140 53,54,82,83,90,91,95,96,97,100,104,111,121,123,127,131,132,137,139,143,146,151,152,153,154,156,157,158,159,161,164,165 +0402_00141 90,91,104,118,123,127,129,131,132,139,143,146,147,152,154,157,159,163,164,165 +0402_00142 54,82,86,93,95,100,104,115,123,131,132,139,151,153,154,155,157,158,159,160,161,164 +0402_00143 22,54,66,84,90,95,104,111,112,123,131,133,139,151,154,156,157,158,159,161,164,165 +0402_00144 54,82,84,90,91,95,100,104,111,123,129,131,132,139,142,146,147,151,152,153,154,155,156,157,158,159,161,164 +0402_00145 54,82,92,95,100,104,110,116,117,123,131,132,136,139,146,151,153,154,155,156,157,158,159,160,161,164 +0402_00146 29,30,48,49,54,72,74,82,85,86,89,90,93,95,100,102,104,106,109,111,112,115,116,122,124,126,128,130,131,132,138,139,140,141,146,147,148,149,152,153,155,157,158,159,160,161,164 +0402_00147 53,54,57,72,82,89,90,91,98,109,123,127,131,132,137,139,140,143,146,150,152,153,155,157,159,163,164,165 +0402_00148 53,54,84,89,95,123,131,139,146,151,152,154,156,157,158,159,160,161,164 +0402_00149 1,53,54,57,72,82,89,90,91,98,109,112,123,127,131,132,137,138,139,140,143,146,150,152,153,155,157,159,163,164,165 +0402_00150 54,82,84,90,91,95,100,104,111,118,123,131,139,142,147,151,153,154,155,156,157,158,159,161,164 +0402_00151 53,54,82,83,90,91,95,96,97,100,104,111,121,123,127,131,132,137,139,143,146,151,152,153,154,156,157,158,159,161,164,165 +0402_00152 54,83,90,91,92,95,96,104,110,111,117,121,123,127,131,132,136,137,139,143,146,147,151,154,156,157,158,159,161,164,165 +0402_00153 29,30,48,49,54,72,74,82,85,86,89,90,93,95,100,102,104,106,109,111,112,115,116,122,124,126,128,130,131,132,138,139,140,141,146,147,148,149,152,153,155,157,158,159,160,161,164 +0402_00154 54,82,84,90,91,95,100,104,111,118,123,131,139,142,147,151,153,154,155,156,157,158,159,161,164 +0402_00155 53,54,57,72,82,89,90,91,98,109,123,127,131,132,137,139,140,143,146,150,152,153,155,157,159,163,164,165 +0402_00156 53,54,57,72,82,89,90,91,98,109,123,127,131,132,137,139,140,143,146,150,152,153,155,157,159,163,164,165 +0402_00157 54,83,90,91,92,95,96,104,110,111,117,121,123,127,131,132,136,137,139,143,146,147,151,154,156,157,158,159,161,164,165 +0402_00158 53,54,72,82,89,90,91,104,109,131,132,138,139,140,146,152,153,155,157,159,164 +0402_00159 54,82,84,90,91,95,100,104,111,118,123,129,131,139,142,147,151,153,154,155,156,157,158,159,161,164 +0402_00160 54,84,95,113,123,127,131,133,135,139,143,144,146,150,151,152,154,156,157,158,159,161,162,163,164,165 +0402_00161 37,43,54,77,82,84,90,91,95,100,104,106,110,111,117,118,123,131,136,139,142,146,147,151,153,154,155,156,157,158,159,161,164 +0402_00162 53,54,57,72,82,89,90,91,98,109,123,127,131,132,137,139,140,143,146,150,152,153,155,157,159,163,164,165 +0402_00163 54,72,113,123,127,131,139,140,143,144,146,150,152,154,157,159,162,163,164,165 +0402_00164 53,82,89,90,109,115,123,131,139,146,153,154,155,157,159,160,164 +0402_00165 53,54,57,72,89,90,91,98,104,109,123,127,131,132,137,139,140,143,146,150,152,153,157,159,163,164,165 +0402_00166 37,38,43,53,54,77,79,80,83,84,89,92,95,96,97,106,110,117,120,121,127,131,133,136,137,142,143,146,150,151,154,156,158,159,161,164,165 +0402_00167 53,54,72,82,89,90,91,104,109,131,132,138,139,140,146,152,153,155,157,159,164 +0402_00168 25,43,77,78,84,90,95,100,104,106,119,123,131,132,139,142,151,153,154,155,156,157,158,159,161,164 +0402_00169 53,54,57,72,82,84,89,90,91,95,97,98,109,123,127,131,132,133,137,139,140,143,146,150,151,152,153,155,156,157,158,159,161,163,164,165 +0402_00170 53,54,57,72,82,89,90,91,98,104,109,112,123,127,129,131,132,137,138,139,140,143,146,150,152,153,155,157,159,163,164,165 +0402_00171 30,49,74,85,86,93,100,108,111,112,115,116,118,122,123,132,141,147,148,149,153,154,155,157,158,159,160,161,164 +0402_00172 53,54,72,82,89,90,91,104,109,128,131,132,138,139,140,146,152,153,155,157,159,164 +0402_00173 53,89,104,115,123,131,132,139,146,152,154,155,157,159,160,164 +0402_00174 54,66,74,84,95,112,123,131,139,149,151,154,156,157,158,159,160,161,164 +0402_00175 53,54,72,82,89,90,91,104,109,128,131,132,138,139,140,146,152,153,155,157,159,164 +0402_00176 54,84,90,95,104,111,114,123,131,139,151,154,155,156,157,158,159,160,161,164 +0402_00177 53,82,84,90,97,100,115,123,131,139,151,153,154,155,157,158,159,160,161,164 +0402_00178 53,54,57,72,82,89,90,91,98,109,123,127,131,132,137,139,140,143,146,150,152,153,155,157,159,163,164,165 +0402_00179 54,83,90,91,92,95,96,104,110,111,117,121,123,127,131,132,136,137,139,143,146,147,151,154,156,157,158,159,161,164,165 +0402_00180 30,49,74,85,86,93,95,100,112,115,122,123,132,141,148,149,153,154,155,157,158,159,160,161,164 +0402_00181 53,54,72,82,89,90,91,104,109,128,131,132,138,139,140,146,152,153,155,157,159,164 +0402_00182 53,54,57,72,89,90,91,98,104,109,123,127,131,132,137,139,140,143,146,150,152,153,157,159,163,164,165 +0402_00183 37,43,53,54,65,77,80,89,92,95,97,98,106,110,113,117,120,121,123,127,131,136,137,139,140,142,143,146,151,154,156,157,159,161,162,163,164,165 +0402_00184 53,84,97,113,123,127,131,133,135,139,143,146,151,152,154,156,157,158,159,161,162,163,164,165 +0402_00185 82,84,90,91,100,104,111,118,123,129,131,132,139,147,151,153,154,155,157,158,159,161,164 +0402_00186 29,37,43,48,57,62,65,69,72,75,77,80,83,85,89,90,91,92,96,97,98,102,104,106,109,110,111,112,113,117,120,121,122,124,126,127,128,129,130,131,132,133,136,137,139,140,142,143,144,146,148,150,151,152,153,154,155,156,157,158,159,161,162,163,164,165 +0402_00187 53,54,72,82,89,90,91,104,109,131,132,138,139,140,146,152,153,154,155,157,159,164 +0402_00188 53,65,77,79,83,96,97,104,111,120,121,123,131,132,137,139,142,151,154,155,156,157,159,161,162,164,165 +0402_00189 54,84,95,113,123,127,131,139,143,146,151,152,154,156,157,158,159,161,162,163,164,165 +0402_00190 53,54,57,72,82,89,90,91,98,109,120,123,126,127,131,132,137,138,139,140,143,145,146,150,152,153,155,157,159,163,164,165 +0402_00191 53,65,92,97,98,110,113,117,121,123,127,131,136,137,139,143,146,151,154,156,157,159,161,162,163,164,165 +0402_00192 53,54,57,72,82,89,90,91,98,109,123,127,131,132,137,139,140,143,146,150,152,153,155,157,159,163,164,165 +0402_00193 74,85,86,93,95,100,104,115,122,123,132,139,148,149,153,154,155,157,158,159,160,161,164 +0402_00194 53,54,57,72,82,83,89,91,96,104,109,123,127,131,132,137,139,140,143,146,150,152,153,154,155,157,159,164,165 +0402_00195 54,72,113,123,127,131,139,140,143,146,152,154,157,159,162,163,164,165 +0402_00196 53,54,57,72,89,90,91,98,104,109,123,127,131,132,137,139,140,143,146,150,152,153,157,159,163,164,165 +0402_00197 53,54,72,82,89,90,91,104,109,129,131,132,138,139,140,146,152,153,155,157,159,164 +0402_00198 53,54,72,82,89,90,91,104,109,129,131,132,138,139,140,146,152,153,155,157,159,164 +0402_00199 54,84,90,95,104,111,114,123,131,139,151,154,155,156,157,158,159,160,161,164 +0402_00200 53,54,57,72,82,89,90,91,98,104,109,112,123,127,129,131,132,137,138,139,140,143,146,150,152,153,155,157,159,163,164,165 +0402_00201 53,54,57,72,82,89,90,91,92,95,97,98,109,110,117,123,127,131,132,133,137,139,140,143,146,150,151,152,153,154,155,156,157,158,159,160,161,163,164,165 +0402_00202 90,91,104,118,123,128,129,131,132,136,139,140,146,147,154,155,157,159,164 +0402_00203 53,54,57,72,82,89,90,91,98,104,109,123,126,127,131,132,137,138,139,140,143,146,150,152,153,154,155,157,159,163,164,165 +0402_00204 37,38,43,53,54,65,77,79,80,83,89,92,95,96,97,98,105,106,110,113,117,120,121,127,131,136,137,142,143,146,151,154,156,159,161,162,163,164,165 +0402_00205 53,54,57,72,82,89,90,91,98,109,120,123,126,127,131,132,137,138,139,140,143,145,146,150,152,153,155,157,159,163,164,165 +0402_00206 53,89,113,123,127,131,139,140,143,146,152,154,157,159,162,163,164,165 +0402_00207 53,54,72,89,113,123,127,131,139,140,143,144,146,150,152,154,157,159,162,163,164,165 +0402_00208 54,84,90,91,92,95,104,108,110,111,117,123,131,132,136,139,140,142,146,147,151,154,155,156,157,158,159,160,161,164 +0402_00209 30,49,74,84,85,86,90,91,93,95,100,104,108,111,112,115,116,118,122,123,129,141,142,147,148,149,151,153,154,155,156,157,158,159,160,161,164 +0402_00210 53,54,57,72,89,90,91,98,104,109,123,127,131,132,137,139,140,143,146,150,152,153,157,159,163,164,165 +0402_00211 53,54,72,82,89,90,91,104,109,131,132,139,140,146,152,153,154,155,157,159,164 +0402_00212 54,72,93,113,123,126,127,131,139,140,143,144,146,150,152,154,157,159,160,162,163,164,165 +0402_00213 54,72,90,104,114,123,131,132,139,146,152,154,155,157,159,160,164 +0402_00214 82,84,90,91,100,118,123,129,131,139,147,151,153,154,155,157,158,159,161,163,164,165 +0402_00215 25,43,54,77,78,84,90,91,95,100,104,106,111,118,119,123,131,139,142,147,151,153,154,155,156,157,158,159,161,164 +0402_00216 25,38,43,54,65,77,79,80,82,84,90,91,92,95,97,98,100,104,105,106,110,111,113,117,120,121,123,125,127,131,132,133,135,136,137,139,140,142,143,145,146,147,151,153,154,155,156,157,158,159,161,162,163,164,165 +0402_00217 53,54,57,72,82,89,90,91,98,109,120,123,126,127,131,132,137,138,139,140,143,145,146,150,152,153,155,157,159,163,164,165 +0402_00218 54,72,113,123,127,131,139,140,143,146,152,154,157,159,162,163,164,165 +0402_00219 49,65,75,85,93,97,98,121,122,123,137,148,154,157,158,159,160,161,162,163,164,165 +0402_00220 39,40,48,55,58,60,61,67,69,72,73,88,93,102,104,106,112,113,123,124,126,127,130,131,132,136,139,140,143,144,146,148,150,152,154,155,157,159,160,162,163,164,165 +0402_00221 53,54,65,77,79,80,83,84,90,95,96,104,111,120,121,123,131,137,139,142,151,154,155,156,157,158,159,161,162,164,165 +0402_00222 30,49,74,85,86,89,93,95,100,108,112,115,122,123,126,132,136,140,141,146,148,149,152,153,154,155,157,158,159,160,161,164 +0402_00223 54,82,83,90,91,95,96,100,104,111,118,121,123,131,137,139,147,151,153,154,156,157,158,159,161,164,165 +0402_00224 53,54,57,72,82,89,90,91,98,109,120,123,126,127,131,132,137,138,139,140,143,145,146,150,152,153,155,157,159,163,164,165 +0402_00225 54,82,83,90,91,95,96,100,104,111,118,121,123,131,137,139,147,151,153,154,156,157,158,159,161,164,165 +0402_00226 84,123,131,133,135,139,151,154,156,157,158,159,161,162,163,164,165 +0402_00227 19,53,54,57,72,83,89,90,91,96,98,105,109,120,123,127,131,132,137,139,140,143,146,150,152,153,157,159,163,164,165 +0402_00228 37,43,54,77,82,84,90,91,95,100,104,106,110,111,117,118,123,129,131,136,139,142,146,147,151,153,154,155,156,157,158,159,161,164 +0402_00229 29,38,43,48,53,54,57,62,65,66,69,72,74,75,77,79,80,82,83,84,85,88,89,90,91,92,95,96,97,98,100,102,104,105,106,109,110,111,112,115,117,118,120,121,122,124,126,127,128,129,130,131,132,133,135,136,137,138,139,140,142,143,146,147,148,149,150,151,152,153,154,155,156,157,158,159,160,161,162,163,164,165 +0402_00230 53,54,57,72,82,89,90,91,92,95,97,98,109,110,117,123,126,127,131,132,133,136,137,139,140,143,146,149,150,151,152,153,154,155,156,157,158,159,160,161,163,164,165 +0402_00231 37,43,53,65,77,80,82,89,90,92,97,98,106,109,110,113,117,120,121,127,131,136,137,139,142,143,144,146,150,151,153,154,155,156,157,159,161,162,163,164,165 +0402_00232 53,54,82,83,90,91,95,96,97,100,104,111,121,123,127,131,132,137,139,143,146,151,152,153,154,156,157,158,159,161,164,165 +0402_00233 53,54,57,72,82,89,90,91,98,109,120,123,126,127,131,132,137,138,139,140,143,145,146,150,152,153,155,157,159,163,164,165 +0402_00234 53,82,89,90,109,114,116,123,131,139,146,153,154,155,157,159,160,164 +0402_00235 54,66,72,90,104,112,114,115,123,131,132,139,146,149,152,154,155,157,159,160,164 +0402_00236 53,54,57,72,82,89,90,91,98,104,109,112,123,127,129,131,132,137,138,139,140,143,146,150,152,153,155,157,159,163,164,165 +0402_00237 38,52,53,54,57,62,65,72,75,77,79,80,82,83,84,89,90,91,92,94,95,96,97,109,110,117,120,121,122,124,127,131,132,133,137,139,140,142,143,146,148,150,151,152,153,154,155,156,157,158,159,161,162,164,165 +0402_00238 29,38,43,48,54,57,62,65,69,72,75,77,79,80,83,84,85,89,90,91,92,95,96,97,98,102,105,106,109,110,112,117,120,121,122,124,126,127,130,131,132,133,135,137,139,140,142,143,146,148,150,151,152,153,155,156,157,158,159,161,162,163,164,165 +0402_00239 53,54,57,72,82,83,89,90,91,96,98,104,109,112,120,123,126,127,128,131,132,137,138,139,140,143,146,150,152,153,155,157,159,163,164,165 +0402_00240 25,43,77,78,84,85,86,90,93,95,100,104,106,115,119,122,123,131,132,139,142,148,151,153,154,155,156,157,158,159,160,161,164 +0402_00241 25,43,75,77,78,79,83,85,86,90,91,92,93,95,96,97,100,104,106,110,111,115,117,119,120,121,122,127,131,132,133,137,142,143,148,150,151,153,154,156,158,160,161,164,165 +0402_00242 54,57,72,82,83,89,96,104,109,123,127,131,132,136,137,139,140,143,146,150,152,153,154,155,157,159,164,165 +0402_00243 54,72,93,113,123,126,127,131,139,140,143,144,146,150,152,154,157,159,160,162,163,164,165 +0402_00244 53,54,57,72,82,89,90,91,98,104,109,127,129,131,132,137,138,139,140,143,146,150,152,153,155,157,159,163,164,165 +0402_00245 54,82,90,91,92,95,100,104,110,111,117,118,123,128,129,131,132,136,139,140,146,147,151,153,154,155,156,157,158,159,161,164 +0402_00246 39,40,48,51,53,55,58,60,61,67,69,73,82,88,89,90,102,104,106,109,112,124,130,131,132,136,138,139,140,146,147,148,153,155,157,159,164 +0402_00247 65,98,121,123,137,139,154,157,159,161,162,163,164,165 +0402_00248 99,123,139,154,157,159,160,164 +0402_00249 72,93,113,123,126,127,131,139,140,143,144,146,150,152,154,157,159,160,162,163,164,165 +0402_00250 90,104,115,116,123,132,136,139,146,147,152,154,155,157,159,160,164 +0402_00251 57,72,82,83,96,109,123,131,132,137,139,140,146,152,153,154,155,157,159,162,164,165 +0402_00252 82,85,86,91,95,100,104,109,111,118,122,123,128,129,131,132,138,139,140,146,147,148,153,154,155,157,158,159,161,164 +0402_00253 54,84,89,90,95,104,109,111,116,123,126,131,136,139,140,146,151,153,154,155,156,157,158,159,160,161,164 +0402_00254 53,54,57,72,82,89,90,91,92,95,97,98,109,110,117,123,127,131,132,133,137,139,140,143,146,150,151,152,153,154,155,156,157,158,159,160,161,163,164,165 +0402_00255 53,54,57,72,83,89,96,123,127,131,136,137,139,140,143,146,150,152,154,157,159,164,165 +0402_00256 113,123,127,131,139,143,146,152,154,157,159,162,163,164,165 +0402_00257 57,83,89,96,123,137,139,146,154,157,159,162,164,165 +0402_00258 53,54,57,72,82,83,89,90,91,96,98,104,109,112,120,123,126,127,128,131,132,137,138,139,140,143,146,150,152,153,155,157,159,163,164,165 +0402_00259 113,123,127,131,139,143,146,152,154,157,159,162,163,164,165 +0402_00260 53,54,57,72,82,89,90,91,92,95,97,98,109,110,117,123,127,131,132,133,137,139,140,143,146,150,151,152,153,154,155,156,157,158,159,160,161,163,164,165 +0402_00261 53,54,65,77,79,80,82,83,84,90,92,95,96,97,100,104,110,111,117,120,121,123,128,131,132,136,137,139,142,146,147,151,153,154,155,156,157,158,159,161,162,164,165 +0402_00262 29,38,45,48,50,53,54,57,62,65,69,72,75,76,77,79,80,83,84,85,89,90,91,92,95,96,97,98,99,102,105,106,109,110,112,117,120,121,122,124,126,127,130,131,132,133,135,136,137,138,139,140,142,143,145,146,148,150,151,152,153,154,155,156,157,158,159,161,162,163,164,165 +0402_00263 53,54,57,72,82,89,90,91,98,109,123,127,131,132,137,139,140,143,146,150,152,153,154,155,157,159,163,164,165 +0402_00264 29,37,43,48,57,62,65,69,72,75,77,80,83,85,89,90,91,92,96,97,98,102,104,106,109,110,111,112,113,117,120,121,122,124,126,127,128,129,130,131,132,133,136,137,139,140,142,143,144,146,148,150,151,152,153,154,155,156,157,158,159,160,161,162,163,164,165 +0402_00265 25,43,77,78,84,90,91,100,104,106,111,118,119,123,131,132,139,142,147,151,153,154,155,156,157,158,159,161,164 +0402_00266 54,82,84,90,91,92,95,100,104,108,110,111,117,118,123,129,131,136,139,142,146,147,151,153,154,155,156,157,158,159,160,161,164 +0402_00267 29,38,48,53,54,57,62,65,69,72,75,77,79,80,82,83,84,85,89,90,91,92,95,96,97,98,102,105,106,109,110,112,117,120,121,122,123,124,126,127,130,131,132,133,135,136,137,138,139,140,142,143,145,146,148,150,151,152,153,155,156,157,158,159,161,162,163,164,165 +0402_00268 54,92,95,110,117,123,131,136,139,146,149,151,154,156,157,158,159,160,161,164 +0402_00269 29,37,48,53,54,57,62,65,69,72,75,77,80,82,83,85,89,90,91,92,96,97,98,102,104,106,109,110,111,112,113,117,120,121,122,123,124,126,127,128,129,130,131,132,133,136,137,138,139,140,142,143,144,145,146,148,150,151,152,153,154,155,156,157,158,159,160,161,162,163,164,165 +0402_00270 82,90,91,92,100,104,108,110,111,116,117,118,123,131,132,136,139,146,147,151,153,154,155,156,157,158,159,160,161,164 +0402_00271 25,29,38,43,48,57,62,65,69,72,75,77,79,80,83,84,85,89,90,92,95,96,97,98,102,104,105,106,109,110,111,112,113,117,120,121,122,124,126,127,128,129,130,131,132,133,135,136,137,139,140,142,143,146,148,150,151,152,153,154,155,156,157,158,159,161,162,163,164,165 +0402_00272 29,38,48,53,54,57,62,65,69,72,75,77,79,80,83,84,85,89,90,91,92,95,96,97,98,102,105,106,109,110,112,117,120,121,122,123,124,126,127,130,131,132,133,135,136,137,138,139,140,142,143,146,148,150,151,152,153,155,156,157,158,159,161,162,163,164,165 +0402_00273 53,54,84,95,97,113,123,127,131,133,135,139,143,144,146,150,151,152,154,156,157,158,159,161,162,163,164,165 +0402_00274 29,37,38,48,57,62,65,69,72,75,77,80,82,83,84,85,89,92,95,96,97,98,101,102,105,106,109,110,112,113,117,120,121,122,124,127,130,131,132,133,135,136,137,139,140,142,143,144,146,148,150,151,152,153,154,155,156,157,158,159,161,162,163,164,165 +0402_00275 53,54,57,72,82,83,89,90,91,96,98,109,112,120,123,126,127,128,131,132,137,138,139,140,143,145,146,150,152,153,155,157,159,163,164,165 +0402_00276 54,79,82,84,90,91,92,95,100,104,110,111,114,117,123,128,131,132,136,139,140,142,146,147,151,153,154,155,156,157,158,159,160,161,164 +0402_00277 14,54,67,84,88,90,91,95,104,111,118,123,124,128,129,131,136,138,139,140,142,146,147,151,153,154,155,156,157,158,159,161,164 +0402_00278 54,82,86,91,95,100,104,109,111,118,128,129,131,132,138,139,147,151,153,155,157,158,159,161,164 +0402_00279 53,54,79,82,84,88,90,91,92,95,100,104,110,111,117,123,128,131,132,136,138,139,142,146,151,153,154,155,156,157,158,159,161,164 +0402_00280 53,54,57,72,82,83,89,90,91,96,98,109,112,120,123,126,127,128,131,132,137,138,139,140,143,146,150,152,153,155,157,159,163,164,165 +0402_00281 54,65,75,77,79,80,83,84,85,90,93,95,96,104,111,116,120,121,122,123,131,137,139,142,144,148,150,151,154,155,156,157,158,159,160,161,162,164,165 +0402_00282 37,38,43,53,54,65,77,79,80,83,89,92,95,96,97,98,105,106,110,113,117,120,121,127,131,136,137,142,143,151,154,156,159,161,162,163,164,165 +0402_00283 53,54,57,72,82,89,90,91,93,98,109,123,126,127,131,132,137,139,140,143,146,150,152,153,155,157,159,160,163,164,165 +0402_00284 54,74,84,95,123,131,139,149,151,154,156,157,158,159,160,161,164 +0402_00285 37,38,43,65,77,80,84,97,98,106,110,113,117,120,121,127,131,133,135,137,142,143,151,154,156,158,161,162,163,164,165 +0402_00286 54,84,90,91,95,104,111,114,115,123,131,139,147,151,154,155,156,157,158,159,160,161,164 +0402_00287 53,54,57,72,82,83,89,90,91,96,98,109,112,120,123,126,127,128,131,132,137,138,139,140,143,145,146,150,152,153,155,157,159,163,164,165 +0402_00288 54,72,84,90,91,95,104,111,113,123,127,131,139,140,143,144,146,150,151,152,154,155,156,157,158,159,161,162,163,164,165 +0402_00289 54,72,91,104,113,123,127,131,132,139,140,143,144,146,150,152,154,155,157,159,162,163,164,165 +0402_00290 24,49,54,56,63,70,71,84,89,90,94,95,102,104,111,113,119,122,123,124,127,130,131,133,135,136,139,140,142,143,144,146,148,150,151,152,154,155,156,157,158,159,161,162,163,164,165 +0402_00291 37,38,43,53,54,57,62,65,72,75,77,79,80,82,83,85,89,90,91,92,95,96,97,98,105,106,109,110,113,117,120,121,122,127,131,132,133,136,137,139,140,142,143,146,148,150,151,152,153,154,155,156,157,158,159,161,162,163,164,165 +0402_00292 54,84,86,88,90,91,93,95,104,111,115,116,123,131,139,147,151,153,154,155,156,157,158,159,160,161,164 +0402_00293 54,82,90,91,95,98,100,104,111,118,121,123,129,131,137,139,147,151,153,154,156,157,158,159,161,163,164,165 +0402_00294 53,54,82,88,90,92,95,104,108,110,111,117,123,131,136,139,146,151,153,154,155,156,157,158,159,160,161,164 +0402_00295 37,43,53,65,77,80,89,92,97,98,106,110,113,117,120,121,127,131,136,137,142,143,151,154,156,159,161,162,163,164,165 +0402_00296 65,95,98,121,123,137,139,154,156,157,159,161,162,163,164,165 +0402_00297 53,66,74,89,104,112,115,123,131,132,139,146,149,152,154,155,157,159,160,164 +0402_00298 54,72,99,113,123,127,131,139,140,143,144,146,150,152,154,157,159,162,163,164,165 +0402_00299 30,49,74,85,86,89,93,95,100,104,108,112,115,122,123,132,139,141,146,148,149,152,153,154,155,157,158,159,160,161,164 +0402_00300 65,97,98,121,123,137,139,154,157,159,161,162,163,164,165 +0402_00301 29,38,48,49,53,54,57,62,65,69,72,75,77,79,80,83,84,85,89,90,91,92,95,96,97,98,102,105,106,109,110,112,113,117,120,121,122,124,125,126,127,130,131,132,133,136,137,138,139,140,142,143,145,146,148,150,151,152,153,154,155,156,157,158,159,161,162,163,164,165 +0402_00302 1,54,81,84,86,88,90,91,93,95,104,111,112,115,116,123,131,139,147,151,153,154,155,156,157,158,159,160,161,164 +0402_00303 53,54,65,77,79,80,82,83,84,90,91,95,96,104,109,111,120,121,131,137,139,142,151,153,155,156,157,158,161,162,164,165 +0402_00304 82,84,90,91,92,100,104,108,110,111,116,117,118,129,131,138,142,147,151,153,154,155,156,158,160,161,164 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37,38,65,75,77,79,80,83,85,89,92,93,95,96,97,98,105,106,110,113,117,120,121,122,127,136,137,142,143,144,148,149,150,151,154,156,158,159,160,161,162,163,164,165 +0402_00415 49,54,79,82,91,92,95,100,108,110,117,123,131,132,136,142,146,151,153,154,155,156,157,158,159,160,161,164 +0402_00416 54,65,83,84,90,91,95,96,104,105,111,121,123,131,137,139,142,151,154,155,156,157,158,159,161,162,163,164,165 +0402_00417 54,84,90,91,92,95,104,110,111,117,123,128,131,132,136,139,140,142,146,147,151,154,155,156,157,158,159,161,162,163,164,165 +0402_00418 54,82,92,95,100,104,110,111,117,123,129,131,132,136,139,146,151,153,154,155,156,157,158,159,161,162,163,164,165 +0402_00419 65,83,90,91,93,96,104,105,113,121,123,126,127,131,132,137,139,143,146,151,152,154,155,156,157,159,160,161,162,163,164,165 +0402_00420 54,74,90,92,95,104,108,110,111,115,117,123,131,136,139,141,146,149,151,154,155,156,157,158,159,160,161,164 +0402_00421 54,82,92,95,100,104,110,117,123,131,132,136,139,144,146,150,151,153,154,155,156,157,158,159,160,161,162,163,164,165 +0402_00422 37,38,65,75,77,79,80,83,85,89,92,93,95,96,97,98,105,106,110,113,117,120,121,122,127,136,137,142,143,144,148,149,150,151,154,156,158,159,160,161,162,163,164,165 +0402_00423 53,54,57,72,89,98,113,123,126,127,131,137,139,140,143,145,146,150,152,154,157,159,160,162,163,164,165 +0402_00424 109,116,123,126,153,154,155,157,159,160,162,163,164,165 +0402_00425 53,54,57,62,72,89,90,98,104,105,113,125,127,131,132,137,139,140,143,144,145,146,150,152,157,159,162,163,164,165 +0402_00426 53,89,93,113,123,126,127,131,139,140,143,144,146,150,152,154,157,159,160,162,163,164,165 +0402_00427 53,54,57,72,82,89,90,91,98,109,113,123,126,127,131,132,137,138,139,140,143,144,145,146,150,152,153,155,157,159,162,163,164,165 +0402_00428 53,89,113,123,127,131,139,140,143,144,146,150,152,154,157,159,162,163,164,165 +0402_00429 39,40,48,55,58,60,61,67,69,73,88,102,106,112,113,124,126,127,130,136,139,140,143,146,148,152,157,159,160,162,163,164,165 +0402_00430 82,91,109,113,127,131,139,143,152,153,155,157,159,162,163,164,165 +0402_00431 90,91,104,113,123,127,131,132,139,143,144,146,147,150,152,154,155,157,159,162,163,164,165 +0402_00432 54,72,113,127,131,139,143,144,150,152,157,159,162,163,164,165 +0402_00433 29,38,43,48,50,53,54,57,62,65,66,69,72,74,75,76,77,79,80,81,82,83,84,85,88,89,90,91,92,95,96,97,98,99,100,102,104,105,106,109,110,111,112,115,117,118,120,121,122,124,126,127,128,129,130,131,132,133,135,136,137,138,139,140,141,142,143,146,147,148,149,150,151,152,153,154,155,156,157,158,159,160,161,162,163,164,165 +0402_00434 54,75,79,82,83,84,85,90,91,92,95,96,100,104,110,111,117,118,121,122,123,128,129,131,136,137,138,139,140,142,146,147,148,150,151,153,154,155,156,157,158,159,161,162,163,164,165 +0402_00435 65,83,96,105,113,121,127,131,137,139,143,151,152,156,157,161,162,163,164,165 +0402_00436 54,90,92,95,104,108,110,111,117,123,131,136,139,146,151,154,155,156,157,158,159,160,161,162,163,164,165 +0402_00437 65,72,83,90,91,96,105,121,123,131,132,136,137,139,146,151,152,154,155,156,157,159,161,162,163,164,165 +0402_00438 54,65,83,90,91,92,95,96,104,105,108,110,111,117,121,123,131,136,137,139,142,146,151,154,155,156,157,158,159,160,161,162,163,164,165 +0402_00439 38,53,54,57,62,65,72,75,77,78,79,80,82,83,85,89,90,91,92,93,95,96,97,98,105,109,110,117,119,120,121,122,127,131,132,133,135,137,139,140,142,143,144,146,148,150,151,152,153,155,156,157,158,159,160,161,162,163,164,165 +0402_00440 65,83,90,91,96,97,104,105,111,118,121,127,132,137,143,144,147,151,152,154,156,161,162,163,164,165 +0402_00441 54,65,83,90,91,92,95,96,104,105,108,110,111,117,121,123,131,136,137,139,142,146,151,154,155,156,157,158,159,160,161,162,163,164,165 +0402_00442 53,89,113,127,131,139,143,144,146,150,152,154,157,159,160,162,163,164,165 +0402_00443 89,113,123,126,127,139,143,146,152,154,157,159,160,162,163,164,165 +0402_00444 74,90,104,115,116,123,132,139,147,149,154,155,157,159,160,164 +0402_00445 25,33,36,38,43,47,53,55,58,60,61,65,67,69,73,77,78,80,81,83,84,86,88,90,91,94,96,97,102,104,106,111,112,117,119,120,121,124,129,130,131,133,135,136,137,138,142,147,148,151,153,155,156,158,159,161,162,164,165 +0402_00446 65,95,98,105,121,123,125,137,139,145,154,156,157,159,161,162,163,164,165 +0402_00447 54,82,84,95,100,104,131,132,139,151,152,153,155,157,158,161,162,163,164,165 +0402_00448 65,82,83,90,91,92,96,100,104,105,108,110,111,113,116,117,121,127,131,137,139,142,143,147,151,152,153,154,155,156,157,158,159,160,161,162,163,164,165 +0402_00449 53,84,89,92,97,110,113,117,127,131,139,143,144,150,151,152,154,156,157,158,159,161,162,163,164,165 +0402_00450 65,83,90,91,96,104,105,121,123,131,132,137,139,147,151,154,155,156,157,159,161,162,163,164,165 +0402_00451 54,72,90,91,99,113,123,125,126,127,131,132,136,139,140,143,144,145,146,150,152,154,155,157,159,162,163,164,165 +0402_00452 99,123,139,154,157,159,162,163,164,165 +0402_00453 54,65,83,90,91,92,95,96,104,105,108,110,111,117,121,123,131,132,136,137,139,142,146,151,154,155,156,157,158,159,160,161,162,163,164,165 +0402_00454 99,123,139,154,157,159,162,163,164,165 +0402_00455 53,54,57,62,72,89,90,98,104,105,113,125,127,131,132,137,139,140,143,144,145,146,150,152,157,159,162,163,164,165 +0402_00456 38,47,59,64,65,77,79,80,81,83,88,93,96,98,105,120,121,137,142,151,156,160,161,162,163,165 +0402_00457 54,82,90,91,92,95,100,104,108,110,111,114,115,116,117,118,123,128,129,131,132,136,139,146,147,151,153,154,155,156,157,158,159,160,161,164 +0402_00458 53,54,57,62,72,89,98,105,113,125,127,131,137,139,140,143,144,145,146,150,152,154,157,159,162,163,164,165 +0402_00459 54,82,90,92,95,100,104,110,111,117,123,128,129,131,132,136,139,146,147,151,153,154,155,156,157,158,159,161,162,163,164,165 +0402_00460 53,54,66,74,82,89,90,95,100,104,109,112,113,116,127,131,132,138,139,141,143,144,146,149,150,151,152,153,155,156,157,158,159,160,161,162,163,164,165 +0402_00461 53,89,113,123,127,131,139,143,144,146,150,152,154,157,159,160,162,163,164,165 +0402_00462 66,83,89,90,91,92,96,104,110,111,112,114,115,116,117,121,127,132,136,137,143,149,150,151,154,155,156,158,159,160,161,164,165 +0402_00463 54,65,79,83,84,90,91,92,95,96,104,105,110,111,117,121,131,137,142,151,154,155,156,158,161,162,163,164,165 +0402_00464 54,82,92,95,99,100,104,110,117,123,131,132,136,139,146,151,153,154,155,156,157,158,159,161,162,163,164,165 +0402_00465 53,54,57,72,82,89,90,91,98,109,113,123,125,126,127,131,132,137,139,140,143,144,145,146,147,150,152,153,154,155,157,159,162,163,164,165 +0402_00466 38,54,57,62,65,72,75,77,79,80,83,84,85,86,88,89,90,91,92,93,95,96,97,98,105,110,115,117,120,121,122,127,131,132,133,135,137,139,142,143,146,148,150,151,152,153,155,156,157,158,159,160,161,162,163,164,165 +0402_00467 113,123,127,131,139,143,144,146,150,152,154,157,159,160,162,163,164,165 +0402_00468 113,127,139,143,152,154,157,159,162,163,164,165 +0402_00469 54,72,74,82,84,90,92,95,97,100,104,109,110,111,113,116,117,126,127,131,132,138,139,142,143,146,149,151,152,153,154,155,156,157,158,159,160,161,162,163,164,165 +0402_00470 37,38,53,54,65,72,75,77,79,80,82,85,89,90,91,92,95,97,98,100,104,105,106,109,110,113,117,120,121,122,127,128,131,132,136,137,138,139,140,142,143,144,145,146,148,149,150,151,152,153,154,155,156,157,158,159,160,161,162,163,164,165 +0402_00471 65,83,84,90,91,92,96,104,105,110,111,117,121,131,132,137,142,151,154,155,156,158,161,162,163,164,165 +0402_00472 25,41,43,65,77,78,79,80,82,83,86,88,90,91,93,96,100,104,106,108,111,116,119,120,121,129,131,137,138,142,144,147,149,150,151,153,155,156,158,160,161,162,165 +0402_00473 50,53,65,76,80,83,90,91,96,99,104,105,108,116,118,120,121,123,131,132,136,137,139,140,141,142,144,146,147,149,150,151,154,155,156,157,159,160,161,162,164,165 +0402_00474 65,82,83,84,90,91,93,96,100,104,105,111,113,121,126,127,131,137,142,143,147,151,152,153,155,156,157,158,160,161,162,163,164,165 +0402_00475 65,83,90,91,96,104,105,118,121,123,131,132,137,139,147,151,154,155,156,157,159,161,162,163,164,165 +0402_00476 53,54,79,84,90,92,93,95,97,104,108,110,111,117,123,126,131,132,136,139,140,142,146,151,154,155,156,157,158,159,160,161,162,163,164,165 +0402_00477 65,82,83,84,90,91,96,100,104,105,111,121,131,137,142,147,151,153,155,156,158,161,162,163,165 +0402_00478 8,11,19,36,47,54,66,74,79,81,83,84,85,88,92,95,96,97,105,110,112,117,120,121,122,123,127,131,133,136,137,139,140,142,143,146,148,149,150,151,154,156,157,158,159,160,161,162,163,164,165 +0402_00479 90,114,123,139,154,155,157,159,160,162,163,164,165 +0402_00480 82,100,110,117,151,153,154,155,158,161,162,163,164,165 +0402_00481 79,82,84,85,86,91,92,100,104,108,110,111,114,116,117,122,129,131,133,135,138,142,147,148,149,151,153,154,155,156,158,160,161,162,163,164,165 +0402_00482 65,82,83,86,90,91,93,96,100,104,105,111,115,116,121,131,137,142,147,151,153,155,156,158,160,161,162,163,165 +0402_00483 21,24,36,38,43,45,47,49,56,63,65,70,71,74,76,77,79,81,82,83,85,86,88,90,91,93,94,96,97,99,100,102,104,108,111,115,119,120,121,122,124,128,129,130,131,137,138,141,142,147,148,149,151,153,155,156,158,159,160,161,162,164,165 +0402_00484 90,91,104,118,123,132,139,147,154,155,157,159,162,163,164,165 +0402_00485 54,72,113,127,131,139,143,144,150,152,157,159,160,162,163,164,165 +0402_00486 74,85,86,93,100,111,113,115,116,122,127,139,143,147,148,149,152,153,155,157,158,160,161,162,163,164,165 +0402_00487 14,36,67,81,83,88,90,91,96,104,118,120,123,124,128,129,132,137,139,147,153,154,155,157,159,164,165 +0402_00488 82,90,91,104,109,118,123,128,129,131,132,139,146,147,153,154,155,157,159,164 +0402_00489 54,84,89,93,95,113,126,127,131,139,141,143,144,146,149,150,151,152,156,157,158,159,160,161,162,163,164,165 +0402_00490 54,72,113,127,131,139,143,144,150,152,157,159,160,162,163,164,165 +0402_00491 90,91,104,108,114,115,116,118,123,128,129,132,139,147,154,155,157,159,160,164 +0402_00492 54,72,90,91,104,108,114,115,116,118,123,128,129,131,132,139,146,147,152,154,155,157,159,160,164 +0402_00493 93,113,116,123,126,127,132,139,143,146,152,154,155,157,159,160,162,163,164,165 +0402_00494 72,93,113,123,126,127,139,140,143,144,146,149,150,152,154,157,159,160,162,163,164,165 +0402_00495 65,95,98,105,113,121,125,127,137,139,143,145,152,156,157,161,162,163,164,165 +0402_00496 65,82,83,90,91,92,93,96,100,104,105,108,110,111,113,116,117,121,126,127,131,137,142,143,147,149,151,152,153,154,155,156,157,158,159,160,161,162,163,164,165 +0402_00497 65,83,96,97,105,121,137,151,154,156,161,162,163,164,165 +0402_00498 89,93,113,126,127,139,143,146,149,152,157,159,160,162,163,164,165 +0402_00499 90,91,108,114,115,118,123,128,129,139,147,149,154,155,157,159,160,164 +0402_00500 53,89,99,113,125,127,131,139,143,145,146,152,157,159,162,163,164,165 +0402_00501 21,24,38,43,45,49,56,57,63,70,71,74,76,77,79,82,83,85,86,88,90,91,93,94,95,96,97,99,100,102,104,108,111,115,119,122,124,128,129,130,131,132,137,138,141,142,146,147,148,149,151,152,153,155,156,158,159,160,161,162,164,165 +0402_00502 32,33,51,55,58,59,60,61,64,67,69,73,75,79,81,82,83,84,85,86,88,89,90,91,92,93,94,96,97,100,102,106,108,110,111,112,113,114,116,117,118,121,122,124,126,127,128,129,130,131,136,137,138,140,142,143,144,146,147,148,149,150,151,152,153,154,155,156,157,158,159,160,161,162,163,164,165 +0402_00503 53,89,105,113,123,125,127,131,139,143,144,145,146,150,152,154,157,159,162,163,164,165 +0402_00504 24,49,56,63,70,71,89,94,95,102,113,119,122,124,127,130,133,135,139,143,144,146,148,150,152,156,157,158,159,160,161,162,163,164,165 +0402_00505 65,82,83,90,91,96,104,105,109,121,131,132,137,139,147,151,153,155,156,157,161,162,163,164,165 +0402_00506 90,91,104,118,123,129,132,139,147,154,155,157,159,162,163,164,165 +0402_00507 32,33,37,43,51,55,58,59,60,61,64,67,69,73,77,81,82,88,89,90,91,94,97,100,102,104,106,110,111,112,114,115,116,117,118,124,130,131,136,142,146,147,148,149,151,153,154,155,156,158,159,160,161,162,163,164,165 +0402_00508 65,83,90,91,96,105,121,132,137,151,154,155,156,161,162,163,164,165 +0402_00509 38,52,62,65,69,70,74,77,79,80,83,85,91,92,94,95,96,100,108,110,111,114,115,116,117,118,120,121,122,123,124,125,128,129,130,131,132,136,137,139,141,142,144,145,146,147,148,149,150,151,153,154,155,156,157,158,159,160,161,162,163,164,165 +0402_00510 41,65,83,90,91,96,105,111,121,137,142,151,155,156,161,162,163,165 +0402_00511 54,79,82,84,86,88,90,91,92,95,100,104,108,110,111,114,115,116,117,118,123,128,129,131,132,136,138,139,140,142,146,147,151,153,154,155,156,157,158,159,160,161,164 +0402_00512 83,92,96,105,110,117,121,127,135,137,143,144,150,151,154,156,158,160,161,162,163,164,165 +0402_00513 84,109,114,123,126,133,135,151,153,154,155,156,157,158,159,160,161,162,163,164,165 +0402_00514 123,125,136,139,145,146,152,154,157,159,160,162,163,164,165 +0402_00515 1,90,91,104,108,112,114,115,116,118,123,128,129,132,139,147,154,155,157,159,160,164 +0402_00516 54,82,90,91,92,95,100,104,108,110,111,114,115,116,117,118,123,128,129,131,132,136,139,146,147,151,153,154,155,156,157,158,159,160,161,164 +0402_00517 90,91,104,108,114,115,116,118,123,128,129,132,139,147,154,155,157,159,160,164 +0402_00518 14,36,67,81,83,84,88,90,91,92,96,104,110,111,117,118,120,124,128,129,132,137,147,151,153,154,155,156,158,161,164,165 +0402_00519 54,72,74,82,89,90,92,95,97,100,104,109,110,111,113,114,115,116,117,126,127,131,132,133,135,136,138,139,140,141,142,143,144,146,147,149,150,151,152,153,154,155,156,157,158,159,160,161,162,163,164,165 +0402_00520 65,83,96,105,121,137,151,156,161,162,163,165 +0402_00521 82,90,91,104,109,118,123,128,129,131,132,139,146,147,153,154,155,157,159,164 +0402_00522 38,50,54,65,74,76,77,79,80,82,83,91,96,98,99,100,105,116,120,121,131,133,135,137,142,149,151,153,155,156,158,160,161,162,163,165 +0402_00523 65,77,79,83,96,105,120,121,137,142,144,149,150,151,156,160,161,162,163,165 +0402_00524 66,90,91,96,104,105,108,112,115,116,118,123,127,128,129,131,132,139,140,141,143,145,146,147,149,150,152,154,155,157,159,160,163,164,165 +0402_00525 65,83,84,90,91,95,96,104,105,109,111,114,121,123,126,128,131,137,142,151,153,154,155,156,157,158,159,160,161,162,163,164,165 +0402_00526 65,83,90,91,93,96,105,116,121,123,126,132,137,151,154,155,156,157,159,160,161,162,163,164,165 +0402_00527 26,50,53,66,72,76,82,89,90,91,96,99,104,105,108,109,112,115,116,118,127,128,129,131,132,136,139,140,143,145,146,147,149,150,152,153,154,155,157,159,160,163,164,165 +0402_00528 30,49,74,85,86,89,93,95,100,108,112,114,115,116,118,122,123,126,128,129,132,136,140,141,146,147,148,149,152,153,154,155,157,158,159,160,161,164 +0402_00529 39,40,48,51,55,58,59,60,61,64,67,69,73,81,88,102,105,106,112,124,125,130,131,133,135,136,139,145,146,148,151,156,158,159,161,162,163,164,165 +0402_00530 26,50,53,66,72,76,82,89,90,91,96,99,104,105,108,109,112,115,116,118,127,128,129,131,132,136,139,140,143,145,146,147,149,150,152,153,154,155,157,159,160,163,164,165 +0402_00531 109,113,114,115,123,126,127,132,139,143,146,147,152,153,154,155,157,159,160,162,163,164,165 +0402_00532 74,115,123,139,141,149,154,155,157,159,160,162,163,164,165 +0402_00533 38,52,62,65,66,69,70,75,77,78,79,80,83,85,92,94,95,96,97,100,105,110,111,112,114,115,116,117,118,119,120,121,122,124,125,127,128,129,130,137,142,143,144,145,147,148,150,151,153,154,155,156,158,160,161,162,163,164,165 +0402_00534 90,104,108,114,115,116,118,123,128,129,132,139,147,149,154,155,157,159,160,164 +0402_00535 50,54,76,79,84,90,92,95,97,99,104,109,110,111,114,116,117,123,126,127,128,131,132,133,136,140,141,142,143,146,149,150,151,152,153,154,155,156,157,158,159,160,161,163,164,165 +0402_00536 65,83,90,91,96,105,108,109,114,121,123,126,129,132,137,151,153,154,155,156,157,159,160,161,162,163,164,165 diff --git a/processed_data/0402/0402_fingerprints_pubchem_canonical_success.tsv b/processed_data/0402/0402_fingerprints_pubchem_canonical_success.tsv new file mode 100644 index 000000000..bc2d601d9 --- /dev/null +++ b/processed_data/0402/0402_fingerprints_pubchem_canonical_success.tsv @@ -0,0 +1,537 @@ +id bits.on +0402_00001 10,11,19,20,21,22,23,31,32,33,179,180,284,285,287,309,315,333,340,342,345,347,353,367,408,412,426,457,568,583,638,640,680,681,682,690,691,702,783,804,825 +0402_00002 10,11,12,15,16,17,19,20,21,22,31,32,144,146,147,151,154,179,181,182,256,257,258,259,284,285,286,287,300,309,315,333,340,341,342,345,346,347,352,353,356,358,359,360,366,367,374,376,377,378,379,380,385,387,388,389,390,391,392,394,397,398,404,406,407,408,412,417,419,426,432,438,439,442,443,448,450,451,454,457,465,473,483,485,486,488,492,496,500,505,507,520,522,524,531,539,541,546,548,550,556,561,567,568,570,572,573,583,586,593,594,597,602,612,613,614,615,618,622,629,637,638,639,640,655,657,658,660,663,664,675,681,682,683,684,691,692,703 +0402_00003 10,11,12,15,16,19,20,21,22,31,32,144,147,179,181,182,256,257,284,285,286,287,300,309,315,333,340,342,345,346,347,352,353,356,359,366,367,371,372,373,374,376,377,379,380,385,388,390,391,392,394,397,398,404,406,407,408,412,417,419,421,426,435,436,439,442,443,446,447,448,450,451,452,454,457,465,473,483,485,488,492,496,503,505,507,517,520,522,524,531,539,540,541,546,547,550,556,561,567,568,572,573,577,583,586,593,594,597,602,613,614,615,618,622,629,637,638,639,640,644,646,647,648,655,657,658,660,663,664,675,681,682,683,684,691,692,703 +0402_00004 10,11,12,15,16,19,20,21,22,31,32,144,147,179,181,182,256,257,284,285,286,287,300,309,315,333,340,342,345,346,347,352,353,356,359,366,367,371,372,373,374,376,377,380,382,385,388,390,391,392,393,394,397,398,400,401,404,406,407,408,412,417,419,421,426,435,436,440,442,443,444,446,447,448,450,451,452,454,457,465,473,483,485,488,489,492,494,496,503,505,507,517,520,522,524,528,531,536,539,540,541,546,547,550,554,556,561,567,568,572,573,577,581,583,586,593,594,597,602,613,614,615,618,622,625,629,637,638,639,640,644,646,647,648,651,655,657,658,660,663,664,673,674,675,681,682,683,684,691,692,703 +0402_00005 10,11,19,20,21,22,31,284,285,287,309,315,333,340,342,345,347,353,367,381,407,408,412,421,426,441,444,453,457,463,536,538,568,572,580,582,583,618,638,640,643,664,680,681,682,685,687,690,691,693,694,702,706 +0402_00006 10,11,19,20,21,284,285,287,309,333,334,338,342,345,353,381,407,421,441,444,453,463,536,538,568,580,582,583,618,638,640,643,664,681,682,685,687,688,691,694,695,709,711 +0402_00007 10,11,19,20,21,284,285,287,309,333,334,345,353,381,407,417,421,431,435,441,442,444,447,453,491,525,536,554,557,574,580,600,618,620,638,642,661,668,672,673,679,682,687,688 +0402_00008 10,19,20,21,31,284,285,287,309,315,333,342,345,353,381,407,408,412,417,421,426,441,442,444,447,453,457,463,538,554,568,574,664,668,673 +0402_00009 10,11,12,15,16,19,20,21,22,31,32,144,147,179,181,182,256,257,284,285,286,287,300,309,315,333,340,342,345,346,347,352,353,356,359,366,367,371,372,373,374,376,377,380,382,385,388,390,391,392,393,394,397,398,400,401,404,406,407,408,412,417,419,421,426,435,436,440,442,443,444,446,447,448,450,451,452,454,457,465,473,483,485,488,489,492,494,496,503,505,507,517,520,522,524,528,531,536,539,540,541,546,547,550,554,556,561,568,572,573,577,581,583,586,593,594,597,602,613,614,615,618,622,625,629,637,638,639,640,644,646,647,648,651,655,657,658,663,664,673,674,675,681,683,684,691,692,703 +0402_00010 10,11,19,20,21,284,285,287,309,333,334,336,340,342,345,347,353,367,381,407,421,441,444,453,463,536,538,568,572,580,582,583,618,638,640,643,664,681,682,685,687,688,691,694,695,709,711 +0402_00011 10,11,12,15,16,17,19,20,21,22,31,32,144,146,147,151,154,179,181,182,256,257,258,259,284,285,286,287,300,309,315,333,340,341,342,345,346,347,352,353,356,358,359,360,366,367,374,376,377,378,379,380,382,385,387,388,389,390,391,392,393,394,397,398,400,401,404,406,407,408,412,417,419,421,426,432,438,439,440,442,443,444,448,450,451,452,454,457,465,473,483,485,486,488,489,492,494,495,496,500,505,507,520,522,524,528,529,531,536,537,539,541,546,548,550,554,556,561,567,568,570,572,573,581,583,586,593,594,597,602,603,612,613,614,615,618,622,625,629,637,638,639,640,647,648,655,657,658,660,663,664,674,675,681,682,683,684,691,692,703 +0402_00012 10,11,12,15,16,19,20,21,22,23,31,32,144,147,179,181,182,186,189,256,257,284,285,286,287,300,309,315,333,340,342,345,346,347,348,352,353,356,359,366,367,368,371,372,373,374,376,377,380,381,382,385,388,390,391,392,393,394,397,398,400,401,404,406,407,408,412,417,419,421,426,435,436,440,441,442,443,444,446,447,448,450,451,452,453,454,457,463,465,473,483,485,488,489,492,494,496,503,505,507,517,520,522,524,528,531,536,538,539,540,541,546,547,550,554,556,561,564,567,568,572,573,577,580,581,582,583,586,593,594,597,602,606,613,614,615,618,622,625,629,637,638,639,640,643,644,646,647,648,651,655,657,658,660,662,663,664,673,674,675,680,681,682,683,684,685,687,690,691,692,693,694,702,703,706 +0402_00013 10,11,12,15,16,17,19,20,21,22,31,32,144,146,147,151,154,179,181,182,256,257,258,259,284,285,286,287,300,309,315,333,340,341,342,345,346,347,352,353,356,358,359,360,366,367,374,376,377,378,379,380,382,385,387,388,389,390,391,392,393,394,397,398,400,401,404,406,407,408,412,417,419,421,426,432,438,439,440,442,443,444,448,450,451,452,454,457,465,473,483,485,486,488,489,492,494,495,496,500,505,507,520,522,524,528,531,536,537,539,541,546,548,550,554,556,561,567,568,570,572,573,581,583,586,593,594,597,602,603,612,613,614,615,618,622,625,629,637,638,639,640,648,655,657,658,660,663,664,674,675,681,682,683,684,691,692,703 +0402_00014 10,19,20,21,31,284,285,287,309,315,333,340,342,345,347,353,367,381,407,408,412,421,426,441,444,453,457,463,536,538,568,572,582,618,640,643,664 +0402_00015 10,19,20,21,31,284,285,287,309,315,333,340,342,345,347,353,367,381,407,408,412,421,426,441,444,453,457,463,536,538,568,572,582,618,640,643,664 +0402_00016 10,11,12,15,16,19,20,21,22,31,32,144,147,179,181,182,256,257,284,285,286,287,300,309,315,333,340,342,345,346,347,352,353,356,359,366,367,371,372,373,374,376,377,379,380,385,388,390,391,392,394,397,398,404,406,407,408,412,417,419,421,426,435,436,439,442,443,446,447,448,450,451,452,454,457,465,473,483,485,488,492,496,503,505,507,517,520,522,524,531,539,540,541,546,547,550,556,561,567,568,572,573,577,583,586,593,594,597,602,613,614,615,618,622,629,637,638,639,640,644,646,647,648,655,657,658,660,663,664,675,681,682,683,684,691,692,703 +0402_00017 10,11,19,20,21,284,285,287,309,333,334,336,345,353,381,407,421,441,444,453,536,580,583,618,638,681,682,685,687,688,691,694,695,709,711 +0402_00018 10,11,12,15,16,19,20,21,22,31,32,144,147,179,181,182,256,257,284,285,286,287,300,309,315,333,340,342,345,346,347,352,353,356,359,366,367,371,372,373,374,376,377,380,382,385,388,390,391,392,393,394,397,398,400,401,404,406,407,408,412,417,419,421,426,435,436,440,442,443,444,446,447,448,450,451,452,454,457,465,473,483,485,488,489,492,494,496,503,505,507,517,520,522,524,528,531,536,539,540,541,546,547,550,554,556,561,567,568,572,573,577,581,583,586,593,594,597,602,613,614,615,618,622,625,629,637,638,639,640,644,646,647,648,651,655,657,658,660,663,664,673,674,675,681,682,683,684,691,692,703 +0402_00019 10,19,20,21,31,284,285,287,293,309,315,345,349,353,381,407,412,421,426,441,444,453,457 +0402_00020 10,11,12,15,16,19,20,21,22,31,32,144,147,179,181,182,256,257,284,285,286,287,300,309,315,333,340,342,345,346,347,352,353,356,359,366,367,371,372,373,374,376,377,379,380,385,388,390,391,392,394,397,398,404,406,407,408,412,417,419,421,426,435,436,439,442,443,446,447,448,450,451,452,454,457,465,473,483,485,488,492,496,503,505,507,517,520,522,524,531,539,540,541,546,547,550,556,561,568,572,573,577,583,586,593,594,597,602,613,614,615,618,622,629,637,638,639,640,644,646,647,648,655,657,658,663,664,675,681,683,684,691,692,703 +0402_00021 10,11,19,20,21,22,284,285,287,309,333,340,342,345,347,353,367,381,407,421,441,444,453,463,536,538,568,572,580,582,583,618,638,640,643,664,680,681,682,685,687,690,691,693,694,702,706 +0402_00022 10,11,19,20,21,284,285,287,309,333,345,353,381,407,417,421,435,441,442,444,447,453,517,525,554,574,620,668,672,673 +0402_00023 10,19,20,21,284,285,287,309,333,345,353,381,407,421,441,444,453,536,582,589,618,640,643 +0402_00024 10,11,19,20,21,284,285,287,309,333,340,342,345,347,353,367,381,407,421,441,444,453,536,572,580,582,583,618,638,640,643,681,685,691,694,695 +0402_00025 10,11,12,15,16,17,19,20,21,22,31,32,144,146,147,151,154,179,181,182,256,257,258,259,284,285,286,287,300,309,315,333,340,341,342,345,346,347,352,353,356,358,359,360,366,367,374,376,377,378,379,380,382,385,387,388,389,390,391,392,393,394,397,398,400,401,404,406,407,408,412,417,419,421,426,432,438,439,440,442,443,444,448,450,451,452,454,457,465,473,483,485,486,488,489,492,494,495,496,500,505,507,520,522,524,528,529,531,536,537,539,541,546,548,550,554,556,561,567,568,570,572,573,581,583,586,593,594,597,602,603,612,613,614,615,618,622,625,629,637,638,639,640,647,648,655,657,658,660,663,664,674,675,681,682,683,684,691,692,703 +0402_00026 10,15,19,20,21,31,284,285,286,287,300,309,315,333,339,341,345,346,347,352,353,366,367,381,394,407,408,412,421,426,441,444,453,457,529,536,537,567,582,618,640,643,644 +0402_00027 10,11,19,20,21,284,285,287,309,333,334,345,353,381,407,417,421,431,441,442,444,447,453,491,536,554,557,574,580,600,618,638,642,668,673,682,687,688 +0402_00028 10,11,19,20,21,22,31,284,285,287,309,315,333,340,342,345,347,353,367,407,408,412,421,426,433,444,457,463,536,538,568,572,580,582,583,618,638,640,643,664,680,681,682,685,687,690,691,694,702 +0402_00029 10,11,19,20,21,22,284,285,287,309,333,340,342,345,347,353,367,381,407,421,441,444,453,463,536,538,568,572,580,582,583,618,638,640,643,664,680,681,682,685,687,690,691,693,694,702,706 +0402_00030 10,11,19,20,21,22,31,144,147,284,285,287,309,315,333,340,342,345,347,348,353,367,368,381,406,407,408,412,426,457,564,568,572,583,615,618,638,640,662,663,664,681,682,691 +0402_00031 10,11,19,20,21,284,285,287,309,333,340,342,345,347,353,367,381,407,421,441,444,453,463,536,538,568,572,580,582,618,638,640,643,664,682,687,688 +0402_00032 10,11,12,15,16,17,19,20,21,22,31,32,144,146,147,151,154,179,181,182,256,257,258,259,284,285,286,287,300,309,315,333,340,341,342,345,346,347,352,353,356,358,359,360,366,367,374,376,377,378,379,380,382,385,387,388,389,390,391,392,393,394,397,398,400,401,404,406,407,408,412,417,419,421,426,432,438,439,440,442,443,444,448,450,451,452,454,457,465,473,483,485,486,488,489,492,494,495,496,500,505,507,520,522,524,528,531,536,537,539,541,546,548,550,554,556,561,567,568,570,572,573,581,583,586,593,594,597,602,603,612,613,614,615,618,622,625,629,637,638,639,640,648,655,657,658,660,663,664,674,675,681,682,683,684,691,692,703 +0402_00033 10,11,19,20,21,284,285,287,309,333,334,338,342,345,353,375,381,407,421,441,444,453,463,536,538,568,580,582,618,638,640,643,664,682,687,688,709 +0402_00034 10,11,19,20,21,284,285,287,309,333,345,353,381,407,421,441,444,453,536,580,618,638,682,687,688 +0402_00035 10,11,19,20,21,284,285,287,309,333,340,342,345,347,353,367,381,407,421,441,444,453,463,536,538,568,572,580,582,618,638,640,643,664,682,687,688 +0402_00036 10,11,19,20,21,22,31,179,182,284,285,287,309,315,333,340,342,345,347,348,353,367,368,381,406,407,408,412,426,457,564,568,572,583,615,618,638,640,662,663,664,680,681,682,690,691,702 +0402_00037 10,11,19,20,21,22,31,179,182,284,285,287,309,315,333,340,342,345,347,348,353,367,368,381,406,407,408,412,426,457,564,568,572,583,615,618,638,640,662,663,664,680,681,682,690,691,702 +0402_00038 10,19,20,21,31,284,285,287,309,315,333,340,342,345,347,353,367,407,408,412,426,457,568,572,618,640,664 +0402_00039 10,11,19,20,21,284,285,287,309,333,345,353,381,407,421,441,444,453,536,580,583,618,638,681,685,691,694,695 +0402_00040 10,19,20,34,284,285,287,294,309,333,342,345,350,353,354,369,381,407,414,421,433,441,444,453,463,536,538,618 +0402_00041 10,11,19,20,21,284,285,287,309,333,334,336,345,353,375,381,407,421,441,444,453,536,582,589,618,640,643 +0402_00042 10,11,19,20,21,284,285,287,309,333,340,342,345,347,353,367,381,407,421,441,444,453,463,536,538,568,572,580,582,618,638,640,643,664,682,687,688 +0402_00043 10,11,19,20,21,284,285,287,309,333,342,345,353,381,407,421,433,441,444,453,463,536,538,580,583,618,638,680,681,685,690,693,694,695,707 +0402_00044 10,11,15,19,20,21,284,285,286,287,300,309,333,339,341,345,346,352,353,366,375,381,391,393,394,407,421,440,441,444,452,453,529,536,537,541,567,580,583,593,603,614,618,638,644,646,647,657,660,681,683,685,686,691,694,695 +0402_00045 10,11,19,20,21,284,285,287,309,333,334,336,345,353,375,381,407,421,441,444,453,536,580,618,638,682,687,688,709 +0402_00046 10,19,20,21,285,287,309,333,342,353,381,407,421,433,441,444,453,463,536,538,582,589,618,640,643 +0402_00047 10,11,19,20,21,284,285,287,309,333,342,345,353,381,407,421,433,441,444,453,463,536,538,580,583,618,638,681,685,687,688,691,694,695 +0402_00048 10,11,12,15,16,19,20,21,22,31,144,147,179,181,182,256,257,284,285,286,287,300,309,315,333,340,342,345,346,347,352,353,356,359,366,367,371,372,373,374,376,377,379,380,385,388,390,391,392,394,397,398,404,406,407,408,412,417,419,421,426,435,436,439,442,443,446,447,448,450,451,452,454,457,465,473,483,485,488,492,496,503,505,507,517,520,522,524,531,539,540,541,546,547,550,556,561,567,568,572,573,577,583,586,593,594,597,602,613,614,615,618,622,629,637,638,639,640,644,646,647,648,655,657,658,660,663,664,675,681,682,683,684,691,692,703 +0402_00049 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10,11,12,13,15,16,19,20,21,22,23,31,32,144,147,179,181,182,186,189,256,257,284,285,286,287,300,309,315,333,339,340,341,342,345,346,347,348,352,353,356,359,366,367,368,371,372,373,374,375,376,377,380,381,382,385,388,390,391,392,393,394,397,398,400,401,404,406,407,408,412,417,419,421,426,435,436,440,442,443,444,446,447,448,450,451,452,454,457,465,473,483,485,488,489,492,494,496,503,505,507,517,520,522,524,528,529,531,536,539,540,541,546,547,550,554,556,561,564,567,568,572,573,577,581,583,586,593,594,597,602,613,614,615,616,618,622,625,629,637,638,639,640,644,646,647,648,651,655,657,658,660,662,663,664,673,674,675,680,681,682,683,684,690,691,692,702,703,704 +0402_00090 10,11,19,20,21,179,183,284,285,287,309,333,334,340,342,345,347,353,367,381,407,417,421,431,435,441,442,444,447,453,491,525,536,554,557,568,572,574,580,583,600,618,620,638,640,641,642,661,664,668,672,673,679,680,681,682,685,687,689,690,691,693,694,699,702,705,706 +0402_00091 10,11,19,20,21,284,285,287,309,333,340,342,345,347,353,367,381,407,421,441,444,453,463,536,538,568,572,580,582,583,618,638,640,643,664,680,681,682,685,687,690,691,693,694,702,706 +0402_00092 10,11,12,13,15,16,17,19,20,21,22,23,31,32,144,146,147,151,154,179,181,182,186,189,256,257,258,259,284,285,286,287,300,309,315,333,340,341,342,345,346,347,348,352,353,356,358,359,360,366,367,368,374,376,377,378,379,380,381,382,385,387,388,389,390,391,392,393,394,397,398,400,401,404,406,407,408,412,417,419,421,426,432,438,439,440,442,443,444,448,450,451,452,454,457,465,473,483,485,486,488,489,492,494,495,496,500,505,507,520,522,524,528,531,536,537,539,541,546,548,550,554,556,561,564,567,568,570,572,573,581,583,586,593,594,597,602,603,612,613,614,615,618,622,625,629,637,638,639,640,648,655,657,658,660,662,663,664,674,675,680,681,682,683,684,690,691,692,702,703 +0402_00093 10,11,19,20,21,284,285,287,309,333,340,342,345,347,353,367,381,407,421,433,441,444,453,463,536,538,568,572,580,582,583,618,638,640,643,664,680,681,682,685,687,690,691,693,694,695,702,707 +0402_00094 10,11,12,13,15,16,19,20,21,22,23,31,32,144,147,179,181,182,186,189,256,257,284,285,286,287,300,309,315,333,339,340,341,342,345,346,347,348,352,353,356,359,366,367,368,371,372,373,374,375,376,377,380,381,382,385,388,390,391,392,393,394,397,398,400,401,404,406,407,408,412,417,419,421,426,435,436,440,442,443,444,446,447,448,450,451,452,454,457,465,473,483,485,488,489,492,494,496,503,505,507,517,520,522,524,528,529,531,536,539,540,541,546,547,550,554,556,561,564,567,568,572,573,577,581,583,586,593,594,597,602,613,614,615,616,618,622,625,629,637,638,639,640,644,646,647,648,651,655,657,658,660,662,663,664,673,674,675,680,681,682,683,684,690,691,692,702,703,704 +0402_00095 10,11,15,19,20,21,34,284,285,286,287,294,300,309,333,339,341,345,346,350,352,353,354,366,369,381,394,407,413,421,441,444,453,508,529,536,537,567,587,618,644,659 +0402_00096 10,11,12,19,20,21,179,180,256,284,285,287,309,333,334,345,353,356,357,371,372,381,385,407,417,421,431,435,441,442,444,447,453,471,491,494,517,521,525,536,549,553,554,557,565,571,574,575,579,580,583,585,596,598,600,604,609,618,619,620,624,635,638,641,642,656,661,665,668,669,672,673,678,679,680,681,682,685,687,688,689,690,693,697,699,705,709,710,711,713,756,819 +0402_00097 10,11,15,19,20,21,284,285,286,287,300,309,333,339,341,345,346,352,353,366,375,381,391,393,394,407,421,441,444,453,529,536,537,541,567,580,583,593,603,614,618,638,644,660,681,683,685,686,691,694,695 +0402_00098 10,11,19,20,21,144,150,284,285,287,309,333,340,342,345,347,353,367,381,406,407,417,421,441,442,444,453,463,491,499,525,538,554,557,568,572,574,595,615,618,620,638,640,641,642,661,663,664,667,672,679,682 +0402_00099 10,11,15,16,19,20,21,179,181,182,256,257,284,285,286,287,300,309,333,334,345,346,352,353,356,357,359,366,371,373,374,376,377,380,381,382,385,388,390,391,393,394,397,400,401,404,407,417,419,421,431,436,440,441,442,443,444,446,447,448,450,451,452,453,454,465,473,483,485,488,489,492,494,496,505,507,520,522,524,528,529,531,536,539,541,546,549,550,554,556,561,573,574,577,581,582,586,589,594,597,602,614,618,622,625,629,637,639,643,646,647,648,651,655,658,668,673,674,675 +0402_00100 10,11,12,15,16,17,19,20,21,22,31,144,146,147,151,154,179,181,182,256,257,258,259,284,285,286,287,300,309,315,333,340,341,342,345,346,347,352,353,356,358,359,360,366,367,374,376,377,378,379,380,382,385,387,388,389,390,391,392,393,394,397,398,400,401,404,406,407,408,412,417,419,421,426,432,438,439,440,442,443,444,448,450,451,452,454,457,465,473,483,485,486,488,489,492,494,495,496,500,505,507,520,522,524,528,531,536,537,539,541,546,548,550,554,556,561,567,568,570,572,573,581,583,586,593,594,597,602,603,612,613,614,615,618,622,625,629,637,638,639,640,648,655,657,658,660,663,664,674,675,681,682,683,684,691,692,703 +0402_00101 10,15,19,20,284,285,286,287,300,309,345,346,352,353,366,367,381,391,393,394,407,421,441,444,449,452,453,529,537,541,567,603,646,647,660 +0402_00102 10,19,20,21,284,285,287,309,333,340,342,345,347,353,367,381,407,421,441,444,453,463,536,538,568,572,582,618,640,643,664 +0402_00103 10,11,15,16,19,20,21,34,284,285,286,287,294,300,309,333,339,341,345,346,350,352,353,354,366,369,381,394,407,413,421,441,444,453,508,529,536,537,567,580,587,618,638,644,659 +0402_00104 10,11,15,19,20,21,22,34,179,182,284,285,286,287,300,309,333,339,340,341,342,345,346,347,348,352,353,366,367,368,381,394,406,407,409,459,460,529,564,567,568,572,583,593,615,616,618,638,639,640,644,662,663,664,680,681,682,683,684,690,691,692,702,704 +0402_00105 10,11,19,20,21,179,180,284,285,287,309,333,334,338,340,342,345,347,353,367,381,407,421,441,444,453,463,536,538,568,572,580,583,618,638,640,664,680,681,682,685,687,689,690,691,693,694,699,700,702,705,706,709,710,711,778,783,799,804,825 +0402_00106 10,11,12,19,20,21,179,180,256,284,285,287,309,333,334,340,342,345,347,353,356,357,367,371,372,381,382,383,385,407,417,421,431,435,441,442,444,447,453,463,471,491,499,517,521,525,536,538,542,543,545,549,553,557,565,568,571,572,574,575,579,580,583,585,591,596,598,600,604,607,609,618,619,620,632,635,638,641,642,652,656,661,664,665,668,669,678,679,680,681,682,685,689,690,691,693,694,697,699,700,702,705,706,709,710,711,715,736,762,778,799,825 +0402_00107 10,11,19,20,21,34,179,180,256,284,285,287,294,309,333,334,342,345,353,354,356,357,371,372,381,382,383,384,385,407,409,415,417,421,431,435,441,442,444,447,453,458,459,460,466,471,482,491,494,499,517,521,525,532,533,536,542,543,549,553,554,557,565,571,574,575,576,579,580,582,583,585,591,596,598,600,604,607,609,618,619,620,624,626,635,638,640,641,642,643,652,656,661,665,668,669,672,673,678,679,680,681,685,689,690,693,699,705,709,710,711,721,737,757,784,800,820 +0402_00108 10,11,12,15,16,17,19,20,21,22,31,32,144,146,147,151,154,179,181,182,256,257,258,259,284,285,286,287,300,309,315,333,340,341,342,345,346,347,352,353,356,358,359,360,366,367,374,376,377,378,379,380,385,387,388,389,390,391,392,394,397,398,404,406,407,408,412,417,419,426,432,438,439,442,443,448,450,451,454,457,465,473,483,485,486,488,492,496,500,505,507,520,522,524,531,539,541,546,548,550,556,561,567,568,570,572,573,583,586,593,594,597,602,612,613,614,615,618,622,629,637,638,639,640,655,657,658,660,663,664,675,681,682,683,684,691,692,703 +0402_00109 10,11,19,20,21,284,285,287,309,333,334,336,338,342,345,353,375,381,407,421,441,444,453,463,536,538,568,580,582,583,618,638,640,643,664,681,682,685,687,688,709,710,711,713 +0402_00110 10,11,12,15,16,17,19,20,21,22,31,32,144,146,147,151,154,179,181,182,256,257,258,259,284,285,286,287,300,309,315,333,340,341,342,345,346,347,352,353,356,358,359,360,366,367,374,376,377,378,379,380,382,385,387,388,389,390,391,392,393,394,397,398,400,401,404,406,407,408,412,417,419,421,426,432,438,439,440,442,443,444,448,450,451,452,454,457,465,473,483,485,486,488,489,492,494,495,496,500,505,507,520,522,524,528,531,536,537,539,541,546,548,550,554,556,561,568,570,572,573,581,583,586,593,594,597,602,603,612,613,614,615,618,622,625,629,637,638,639,640,648,655,657,658,663,664,674,675,681,683,684,691,692,703 +0402_00111 10,11,12,15,16,17,19,20,21,22,31,32,144,147,179,181,182,256,257,284,285,286,287,300,309,315,333,340,342,345,346,347,352,353,356,359,366,367,371,372,373,374,375,376,377,379,380,385,388,390,391,392,394,397,398,404,406,407,408,412,417,419,421,426,435,436,439,442,443,446,447,448,450,451,452,454,457,465,473,483,485,488,492,496,503,505,507,517,520,522,524,531,539,540,541,546,547,550,556,561,567,568,572,573,577,583,586,593,594,597,602,613,614,615,618,622,629,637,638,639,640,644,646,647,648,655,657,658,660,663,664,675,681,682,683,684,691,692,703 +0402_00112 10,11,12,15,16,17,19,20,21,22,31,32,144,146,147,151,154,179,181,182,256,257,258,259,284,285,286,287,300,309,315,333,340,341,342,345,346,347,352,353,356,358,359,360,366,367,374,376,377,378,379,380,385,387,388,389,390,391,392,394,397,398,404,406,407,408,412,417,419,426,432,438,439,442,443,448,450,451,454,457,465,473,483,485,486,488,492,496,500,505,507,520,522,524,531,539,541,546,548,550,556,561,568,570,572,573,583,586,593,594,597,602,612,613,614,615,618,622,629,637,638,639,640,655,657,658,663,664,675,681,683,684,691,692,703 +0402_00113 10,11,19,20,21,179,183,284,285,287,309,333,334,340,342,345,347,353,367,381,407,417,421,431,433,435,441,442,444,447,453,463,491,525,536,538,554,557,568,572,574,580,582,583,600,618,620,638,641,642,643,661,664,668,672,673,679,680,681,682,685,687,689,690,691,693,694,699,702,705,706 +0402_00114 10,11,15,16,19,20,284,285,286,287,300,309,333,345,346,352,353,366,376,381,391,393,394,407,421,441,444,452,453,529,536,541,561,581,614,618,639,644,646,647,655 +0402_00115 10,11,15,16,19,20,21,284,285,286,287,300,309,333,339,341,345,346,352,353,366,381,394,407,421,441,444,453,529,536,537,567,580,583,593,618,638,644,680,681,684,685,689,690,693,699,705 +0402_00116 10,11,15,16,19,20,284,285,286,287,300,309,345,346,352,353,366,381,391,393,394,407,421,440,441,444,452,453,529,537,541,567,570,603,612,644,646,647,657,660 +0402_00117 10,19,20,284,285,287,309,333,340,342,345,347,353,367,375,381,407,421,441,444,453,463,536,538,568,572,618,664 +0402_00118 10,11,12,15,19,20,21,22,179,182,284,285,286,287,300,309,333,339,340,341,342,345,346,347,352,353,366,367,375,381,391,393,394,406,407,421,440,441,444,452,453,463,529,536,538,541,564,567,568,572,580,583,593,606,614,615,616,618,638,639,640,644,646,647,657,660,662,663,664,680,681,682,683,684,685,687,689,690,691,692,693,696,697,699,702,703,704,705,708 +0402_00119 10,15,19,20,34,284,285,286,287,294,300,309,333,339,341,345,346,350,352,353,354,366,369,381,394,407,414,421,441,444,453,529,536,537,567,618,644 +0402_00120 10,11,12,15,19,20,21,284,285,286,287,300,309,333,339,341,345,346,347,352,353,366,367,381,394,406,407,421,441,444,453,529,536,537,567,580,615,618,638,639,644,682,687,688 +0402_00121 10,11,19,20,21,284,285,287,309,333,340,342,345,347,353,367,381,407,421,441,444,453,463,536,538,568,572,580,618,638,640,664,682,687 +0402_00122 10,19,20,284,285,287,309,333,340,342,345,347,353,367,375,381,407,421,441,444,453,463,536,538,568,572,618,664 +0402_00123 10,11,15,19,20,21,284,285,286,287,300,309,333,339,340,341,342,345,346,347,352,353,366,367,381,394,407,421,441,444,453,529,536,537,567,568,572,580,582,583,593,618,638,639,640,643,644,664,680,681,682,683,684,685,687,690,691,692,693,694,702,704,706 +0402_00124 10,11,15,16,19,20,284,285,286,287,300,309,333,339,341,345,346,352,353,366,381,394,407,421,440,441,444,452,453,529,536,537,567,580,581,593,594,618,638,644,683,686,687,688 +0402_00125 10,11,15,16,19,20,34,284,285,286,287,294,300,306,309,333,339,341,345,346,350,352,353,354,366,369,375,381,394,407,413,415,421,441,444,453,458,466,508,529,536,537,567,580,587,618,638,644 +0402_00126 10,15,19,20,34,284,285,286,294,300,309,345,346,350,352,354,366,369,394,409,415,458,459,460,466,529,644 +0402_00127 10,11,19,20,21,179,180,284,285,287,309,333,340,342,345,347,353,367,407,568,572,583,618,638,640,664,680,681,682,690,691,702,783,804,825 +0402_00128 10,11,15,19,20,21,284,285,286,287,300,309,333,339,341,345,346,347,352,353,366,367,375,381,391,393,394,407,421,440,441,444,452,453,529,536,537,541,567,572,582,603,618,640,643,644,646,647,657,660 +0402_00129 10,11,15,16,19,20,21,284,285,286,287,300,309,333,339,341,345,346,352,353,366,375,381,391,393,394,407,421,440,441,444,452,453,529,536,537,541,567,580,581,593,594,603,614,618,638,644,646,647,657,660,683,686,687,688 +0402_00130 10,15,19,20,284,285,286,287,300,309,333,339,341,345,346,347,352,353,366,367,381,394,407,421,441,444,453,529,536,537,567,572,582,618,640,643,644 +0402_00131 10,15,19,20,284,285,286,287,300,309,333,345,346,352,353,366,381,394,407,421,441,444,453,529,536,581,618,639,644 +0402_00132 10,11,15,19,20,284,285,286,287,300,309,333,339,341,345,346,347,352,353,366,367,381,394,407,421,441,444,453,529,536,537,567,572,580,618,638,639,644,682,687 +0402_00133 10,11,15,16,19,20,284,285,286,287,300,309,333,339,341,345,346,352,353,366,381,394,407,421,440,441,444,452,453,529,536,537,567,580,583,593,618,638,644,681,684,685,686,692,694,695,696 +0402_00134 10,11,15,16,19,20,21,179,181,182,284,285,286,287,300,309,333,339,341,345,346,352,353,366,376,381,391,393,394,407,421,440,441,444,452,453,529,536,537,541,561,567,580,581,593,594,603,614,618,637,638,644,646,647,648,651,655,660,683,686,687,688 +0402_00135 10,11,15,19,20,284,285,286,287,300,309,333,339,340,341,342,345,346,347,352,353,366,367,375,381,394,407,421,441,444,453,529,536,537,567,572,580,582,618,638,640,643,644 +0402_00136 10,15,16,19,20,284,285,286,287,300,309,333,339,341,345,346,352,353,366,381,394,407,421,441,444,453,529,536,537,567,570,581,618,639,644 +0402_00137 10,11,15,19,20,284,285,286,287,300,309,333,345,346,352,353,366,381,394,407,421,441,444,453,529,536,580,593,618,638,644,683,686 +0402_00138 10,15,19,20,284,285,286,287,300,309,333,339,341,345,346,352,353,366,375,381,394,407,421,441,444,453,529,536,537,567,618,644 +0402_00139 10,15,19,20,284,285,286,287,300,309,333,339,341,345,346,352,353,366,375,381,394,407,421,441,444,453,529,536,537,567,618,644 +0402_00140 10,11,15,19,20,144,146,147,284,285,286,287,300,309,333,339,340,341,342,345,346,347,352,353,366,367,381,391,393,394,407,421,441,444,453,529,536,537,541,567,572,580,583,593,603,614,618,638,639,644,657,660,681,682,684,685,687,692,696 +0402_00141 10,11,19,20,179,180,284,285,287,309,333,334,336,340,342,345,347,353,367,381,407,421,441,444,453,536,572,580,583,618,638,680,681,685,689,690,691,693,694,699,702,705,706,709,710,711,778 +0402_00142 10,15,19,20,284,285,286,287,300,309,345,346,352,353,366,375,381,391,393,394,407,421,441,444,453,529,537,541,567,603,660 +0402_00143 10,11,15,19,20,116,117,284,285,286,287,300,309,333,334,337,341,345,352,353,381,394,407,421,441,444,453,536,537,567,580,618,638,644 +0402_00144 10,11,15,16,19,20,284,285,286,287,300,309,333,339,340,341,342,345,346,347,352,353,366,367,381,394,407,421,441,444,453,529,536,537,567,572,580,583,593,618,638,644,680,681,683,684,685,690,691,693,694,702,706 +0402_00145 10,11,15,19,20,284,285,286,287,300,309,345,346,352,353,366,375,381,391,393,394,407,421,440,441,444,452,453,529,537,541,567,603,644,646,647,657,660 +0402_00146 10,11,12,15,19,20,21,31,284,285,286,287,309,315,333,340,342,345,346,347,352,353,366,367,375,391,392,407,408,412,426,457,541,567,568,572,618,640,660,664 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10,11,15,19,20,144,146,147,284,285,286,287,300,309,333,339,341,345,346,352,353,366,381,391,393,394,407,421,440,441,444,452,453,529,536,537,541,567,580,583,593,603,614,618,638,644,646,647,657,660,681,684,685,686,692,694,695,696 +0402_00153 10,11,12,15,19,20,21,31,284,285,286,287,309,315,333,340,342,345,346,347,352,353,366,367,375,391,392,407,408,412,426,457,541,567,568,572,618,640,660,664 +0402_00154 10,11,15,16,19,20,284,285,286,287,300,309,333,339,341,345,346,352,353,366,381,394,407,421,441,444,453,529,536,537,567,580,583,593,618,638,644,681,684,685,692,696 +0402_00155 10,11,19,20,21,179,182,284,285,287,309,333,340,342,345,347,348,353,367,368,381,406,407,564,568,572,583,615,618,638,640,662,663,664,680,681,682,690,691,702 +0402_00156 10,11,19,20,21,179,182,284,285,287,309,333,340,342,345,347,348,353,367,368,381,406,407,564,568,572,583,615,618,638,640,662,663,664,680,681,682,690,691,702 +0402_00157 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10,11,19,20,21,284,285,287,309,333,340,342,345,347,353,367,407,568,572,583,618,638,640,664,680,681,682,690,691,702 +0402_00168 10,15,16,19,20,284,285,286,287,300,309,345,346,352,353,366,376,381,391,394,407,419,421,441,444,451,453,454,488,537,567 +0402_00169 10,11,15,19,20,21,179,182,284,285,286,287,300,309,333,339,340,341,342,345,346,347,348,352,353,366,367,368,381,394,406,407,529,564,567,568,572,583,593,615,616,618,638,639,640,644,662,663,664,680,681,682,683,684,690,691,692,702,704 +0402_00170 10,11,19,20,21,179,182,284,285,287,309,333,340,342,345,347,353,367,381,406,407,564,568,572,583,615,618,638,640,662,663,664,680,681,682,690,691,702 +0402_00171 10,11,15,19,20,284,285,286,287,333,345,346,352,353,366,375,381,391,392,421,441,444,453,536,541,580,593,614,638,683,686 +0402_00172 10,11,19,20,21,284,285,287,309,333,340,342,345,347,353,367,407,568,572,583,618,638,640,664,681,682,691 +0402_00173 10,11,19,20,284,285,287,309,333,340,342,345,347,353,367,375,381,407,421,441,444,453,536,572,580,582,618,638,640,643 +0402_00174 10,11,15,19,20,284,285,286,287,300,309,333,334,337,341,345,352,353,375,381,394,407,421,441,444,453,536,537,567,618,644 +0402_00175 10,11,19,20,21,284,285,287,309,333,340,342,345,347,353,367,407,568,572,583,618,638,640,664,681,682,691 +0402_00176 10,11,15,19,20,284,285,286,287,300,309,333,339,341,345,346,352,353,366,375,381,394,407,421,441,444,453,529,536,537,567,580,618,638,644 +0402_00177 10,11,15,19,20,284,285,286,287,300,309,333,334,336,345,346,352,353,366,375,381,394,407,421,441,444,453,529,536,581,618,639,644 +0402_00178 10,11,19,20,21,179,182,284,285,287,309,333,340,342,345,347,348,353,367,368,381,406,407,564,568,572,583,615,618,638,640,662,663,664,680,681,682,690,691,702 +0402_00179 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10,11,19,20,21,179,182,284,285,287,309,333,340,342,345,347,353,367,406,407,568,572,583,615,618,638,640,663,664,680,681,682,690,691,702 +0402_00245 10,11,12,15,19,20,21,284,285,286,287,300,309,333,345,346,352,353,366,381,391,393,394,407,421,440,441,444,452,453,529,536,537,541,567,580,583,593,603,614,618,638,644,646,647,657,660,680,681,684,685,689,690,693,697,699,705 +0402_00246 10,19,20,21,34,284,285,287,294,309,345,347,350,353,354,367,369,407,409,415,458,459,460,466,572 +0402_00247 10,11,15,19,20,179,181,182,256,257,284,285,286,287,309,333,334,345,346,352,353,356,357,359,366,371,372,373,374,377,381,385,388,391,397,404,407,417,419,421,431,435,436,441,442,443,444,446,447,448,450,453,454,465,471,473,483,491,492,494,496,503,507,517,521,522,524,525,531,536,539,540,541,546,547,549,550,553,554,556,557,565,571,574,575,578,579,580,583,585,586,593,596,598,600,601,604,608,609,614,618,619,620,624,629,634,635,638,641,642,656,657,658,661,665,666,668,669,672,673,678,679,683,684,686,709,711 +0402_00248 10,11,19,20,284,285,287,309,333,345,353,375,381,407,417,421,435,441,442,444,447,453,517,525,554,574,600,620,668,672,673 +0402_00249 10,11,12,19,20,21,179,180,256,284,285,287,309,333,334,342,345,353,356,357,367,371,372,375,381,382,383,385,406,407,417,421,431,435,441,442,444,447,453,471,477,491,494,499,517,521,525,536,542,543,545,549,553,554,557,565,566,568,571,574,575,579,580,583,585,590,591,595,596,598,600,604,605,607,609,618,619,620,624,627,631,632,635,638,641,642,652,656,661,663,664,665,667,668,669,672,673,678,679,680,681,682,685,687,689,690,691,693,694,699,700,702,705,706,709,710,711,715,736,762,778,799,825 +0402_00250 10,11,19,20,284,285,287,309,333,342,345,353,375,381,407,421,433,441,444,453,536,580,583,618,638,681,685,687,688 +0402_00251 10,11,19,20,21,144,147,256,257,284,285,287,309,333,342,345,347,353,356,367,371,372,381,382,385,406,407,410,417,421,433,435,441,442,444,447,453,463,471,477,491,494,499,517,521,525,536,538,542,543,549,553,554,557,565,566,568,571,572,574,575,579,580,583,585,590,595,596,598,600,604,605,606,607,609,615,618,620,621,624,627,633,635,638,641,642,652,656,661,663,664,665,667,668,669,672,673,678,679,680,681,685,690,691,693,694,695,702,706,707 +0402_00252 10,11,15,19,20,21,284,285,286,287,309,345,346,347,352,353,366,367,381,391,392,407,421,441,444,453,537,541,567,572,603,657,660 +0402_00253 10,11,15,19,20,21,284,285,286,287,300,309,333,339,341,345,346,347,352,353,366,367,375,381,394,406,407,421,441,444,453,529,536,537,567,582,615,616,618,640,643,644 +0402_00254 10,11,12,15,19,20,21,179,182,284,285,286,287,300,309,333,339,340,341,342,345,346,347,348,352,353,366,367,368,375,381,391,393,394,406,407,421,440,444,452,529,541,564,567,568,572,583,593,614,615,616,618,638,639,640,644,646,647,657,660,662,663,664,680,681,682,683,684,690,691,692,702,703,704 +0402_00255 10,11,19,20,21,144,147,284,285,287,309,333,340,342,345,347,353,367,381,406,407,421,437,441,444,449,453,463,536,538,568,572,580,582,583,615,618,638,640,643,663,664,680,681,682,685,687,690,691,693,694,702,706 +0402_00256 10,11,19,20,179,180,256,284,285,287,309,333,334,342,345,353,356,357,371,372,381,382,383,385,407,417,421,431,435,441,442,444,447,453,471,491,494,499,517,521,525,536,542,543,549,553,554,557,565,571,574,575,579,580,583,585,591,596,598,600,604,607,609,618,619,620,624,635,638,641,642,652,656,661,665,668,669,672,673,678,679,680,681,682,685,687,689,690,693,699,700,705,709,710,711,736,799 +0402_00257 10,11,19,20,144,147,256,257,284,285,287,309,333,334,345,347,353,356,357,367,371,372,381,382,385,406,407,410,417,421,431,435,437,441,442,444,447,449,453,471,477,491,494,499,517,521,525,536,542,543,549,553,554,557,565,566,571,574,575,576,580,582,589,590,595,598,600,605,607,615,618,620,621,624,626,627,633,638,640,642,643,652,656,667,668,672,673,682,687,688,709 +0402_00258 10,11,12,19,20,21,22,144,147,179,182,284,285,287,309,333,340,342,345,347,348,353,367,368,381,406,407,564,568,572,583,611,615,618,638,640,662,663,664,680,681,682,690,691,701,702 +0402_00259 10,11,19,20,179,180,256,284,285,287,309,333,334,342,345,353,356,357,371,372,381,382,383,385,407,417,421,431,435,441,442,444,447,453,471,491,494,499,517,521,525,536,542,543,549,553,554,557,565,571,574,575,579,580,583,585,591,596,598,600,604,607,609,618,619,620,624,635,638,641,642,652,656,661,665,668,669,672,673,678,679,680,681,685,689,690,691,693,694,699,702,705,706,709,710,711,715,778 +0402_00260 10,11,12,15,19,20,21,179,182,284,285,286,287,300,309,333,339,340,341,342,345,346,347,348,352,353,366,367,368,375,381,391,393,394,406,407,421,440,444,452,529,541,564,567,568,572,583,593,614,615,616,618,638,639,640,644,646,647,657,660,662,663,664,680,681,682,683,684,690,691,692,702,703,704 +0402_00261 10,11,12,15,16,17,19,20,144,146,147,256,257,284,285,286,287,300,309,333,339,341,345,346,352,353,356,358,359,366,371,373,374,376,377,380,381,388,390,391,393,394,397,400,401,404,407,417,419,421,432,436,438,440,441,442,443,444,446,447,448,450,451,452,453,454,473,483,485,486,488,489,491,492,496,500,503,505,507,520,522,524,528,529,536,537,539,540,541,546,547,548,557,561,567,570,571,573,580,581,583,586,593,594,596,597,600,603,608,609,612,614,618,637,638,641,644,646,647,655,657,658,660,666,675,681,683,684,685,686,692,696,703 +0402_00262 10,11,12,13,15,16,17,19,20,21,22,31,32,144,146,147,151,154,158,161,179,181,182,184,185,186,256,257,258,259,284,285,286,287,300,309,315,333,334,340,341,342,345,346,347,352,353,356,358,359,360,366,367,374,376,377,378,379,380,385,387,388,389,390,391,392,394,397,398,404,406,407,408,412,417,419,421,426,431,432,435,438,439,440,442,443,444,446,447,448,450,451,452,454,457,465,473,483,485,486,488,491,492,496,500,503,505,507,517,520,522,524,531,536,539,541,546,548,550,554,556,557,561,567,568,570,572,573,580,583,586,593,594,597,600,602,612,613,614,615,618,622,629,637,638,639,640,641,655,657,658,660,663,664,673,674,675,681,682,683,684,691,692,703 +0402_00263 10,11,19,20,21,179,182,284,285,287,309,333,340,342,345,347,353,367,381,406,407,421,441,444,453,463,536,538,568,572,580,582,583,615,618,638,640,643,663,664,680,681,682,685,687,690,691,693,694,702,706 +0402_00264 10,11,12,15,16,19,20,21,22,31,144,147,179,181,182,256,257,284,285,286,287,300,309,315,333,334,340,342,345,346,347,352,353,356,357,359,366,367,371,373,374,375,376,377,380,382,385,388,390,391,392,393,394,397,398,400,401,404,406,407,408,412,417,419,421,426,431,436,440,442,443,444,446,447,448,450,451,452,454,457,465,473,483,485,488,489,492,494,496,505,507,520,522,524,528,531,536,539,541,546,550,554,556,561,568,572,573,577,581,583,586,593,594,597,600,602,613,614,615,618,622,625,629,637,638,639,640,646,647,648,651,655,657,658,663,664,673,674,675,681,683,684,691,692,703 +0402_00265 10,11,15,16,19,20,284,285,286,287,300,309,333,345,346,352,353,366,376,381,391,394,407,419,421,441,444,451,453,454,488,536,580,593,618,638,683,686 +0402_00266 10,11,12,15,16,19,20,284,285,286,287,300,309,333,339,341,345,346,352,353,366,375,381,391,393,394,407,421,440,441,444,452,453,529,536,537,541,567,580,583,593,603,614,618,638,644,646,647,657,660,680,681,684,685,690,693 +0402_00267 10,11,12,13,15,16,17,19,20,21,22,31,32,144,146,147,151,154,179,181,182,186,189,256,257,258,259,284,285,286,287,300,309,315,333,340,341,342,345,346,347,348,352,353,356,358,359,360,366,367,368,374,376,377,378,379,380,381,385,387,388,389,390,391,392,394,397,398,404,406,407,408,412,417,419,426,432,438,439,442,443,448,450,451,454,457,465,473,483,485,486,488,492,496,500,505,507,520,522,524,531,539,541,546,548,550,556,561,564,567,568,570,572,573,583,586,593,594,597,602,612,613,614,615,618,622,629,637,638,639,640,655,657,658,660,662,663,664,675,680,681,682,683,684,690,691,692,702,703 +0402_00268 10,11,15,19,20,284,285,286,287,300,309,333,339,341,345,346,352,353,366,375,381,391,393,394,407,421,440,441,444,452,453,529,536,537,541,567,603,618,644,646,647,657,660 +0402_00269 10,11,12,13,15,16,19,20,21,22,23,31,32,144,147,179,181,182,186,189,256,257,284,285,286,287,300,309,315,333,334,340,342,345,346,347,348,352,353,356,357,359,366,367,368,371,373,374,375,376,377,380,381,382,385,388,390,391,392,393,394,397,398,400,401,404,406,407,408,412,417,419,421,426,431,436,440,442,443,444,446,447,448,450,451,452,454,457,465,473,483,485,488,489,492,494,496,505,507,520,522,524,528,531,536,539,541,546,550,554,556,561,564,568,572,573,577,581,583,586,593,594,597,600,602,613,614,615,618,622,625,629,637,638,639,640,646,647,648,651,655,657,658,662,663,664,673,674,675,680,681,682,683,684,690,691,692,702,703 +0402_00270 10,11,15,19,20,284,285,286,287,300,309,333,345,346,352,353,366,375,381,391,393,394,407,421,440,441,444,452,453,529,536,541,580,593,614,618,638,644,646,647,657,683,686 +0402_00271 10,11,12,15,16,17,19,20,21,31,144,146,147,151,154,179,181,182,256,257,258,259,284,285,286,287,300,309,315,333,340,341,342,345,346,347,352,353,356,358,359,360,366,367,374,376,377,378,379,380,382,385,387,388,389,390,391,392,393,394,397,398,400,401,404,406,407,408,412,417,419,421,426,432,438,439,440,442,443,444,448,450,451,452,454,457,465,473,483,485,486,488,489,492,494,495,496,500,505,507,520,522,524,528,531,536,537,539,541,546,548,550,554,556,561,568,570,572,573,581,583,586,593,594,597,602,603,612,613,614,615,618,622,625,629,637,638,639,640,648,655,657,658,663,664,674,675,681,683,684,691,692,703 +0402_00272 10,11,12,15,16,17,19,20,21,22,31,32,144,146,147,151,154,158,161,179,181,182,256,257,258,259,284,285,286,287,300,309,315,333,340,341,342,345,346,347,348,352,353,356,358,359,360,366,367,368,374,376,377,378,379,380,381,385,387,388,389,390,391,392,394,397,398,404,406,407,408,412,417,419,426,432,438,439,442,443,448,450,451,454,457,465,473,483,485,486,488,492,496,500,505,507,520,522,524,531,539,541,546,548,550,556,561,564,567,568,570,572,573,583,586,593,594,597,602,612,613,614,615,618,622,629,637,638,639,640,655,657,658,660,662,663,664,675,681,682,683,684,691,692,703 +0402_00273 10,11,15,19,20,179,180,256,284,285,286,287,300,309,333,334,341,342,345,352,353,356,357,371,372,377,378,381,382,383,385,394,407,417,421,431,435,438,441,442,444,447,450,453,465,471,491,494,499,517,521,525,536,542,543,544,546,549,550,553,554,557,565,567,571,574,575,579,580,581,583,585,588,591,593,596,598,600,601,604,607,608,609,618,619,620,624,625,634,635,638,639,641,642,652,656,661,665,666,668,669,672,673,674,678,679,680,681,682,684,685,687,689,690,693,699,700,705,709,710,711,736,759,764,799,822,827 +0402_00274 10,11,12,15,16,19,20,21,31,144,147,151,154,179,181,182,256,257,284,285,286,287,300,309,315,333,340,342,345,346,347,352,353,356,359,366,367,371,372,373,374,376,377,379,380,385,388,390,391,392,394,397,398,404,406,407,408,412,417,419,421,426,435,436,439,442,443,446,447,448,450,451,452,454,457,465,473,483,485,488,492,496,503,505,507,517,520,522,524,531,539,540,541,546,547,550,556,561,567,568,572,573,577,583,586,593,594,597,602,613,614,615,618,622,629,637,638,639,640,644,646,647,648,655,657,658,660,663,664,675,681,682,683,684,691,692,703 +0402_00275 10,11,12,13,19,20,21,22,23,144,147,179,182,186,189,193,196,284,285,287,309,333,340,342,345,347,348,353,367,368,381,406,407,564,568,572,583,611,615,618,638,640,662,663,664,680,681,682,690,691,701,702 +0402_00276 10,11,12,15,16,19,20,21,284,285,286,287,300,309,333,339,341,345,346,352,353,366,375,381,391,393,394,407,421,440,441,444,452,453,529,536,537,541,567,570,580,583,593,603,612,614,618,638,644,646,647,657,660,681,684,685,686,692,694,695,696,703 +0402_00277 10,11,12,15,16,19,20,21,34,35,284,285,286,287,294,300,309,333,339,341,345,346,350,352,353,354,366,369,381,394,407,421,441,444,453,529,536,537,567,580,618,638,644 +0402_00278 10,11,15,19,20,284,285,286,287,300,309,345,346,347,352,353,366,367,391,393,394,407,529,541,567,572,644,657,660 +0402_00279 10,11,15,16,19,20,34,284,285,286,287,294,300,309,333,339,341,345,346,350,352,353,354,366,369,381,391,393,394,407,414,421,440,441,444,452,453,529,536,537,541,567,570,603,612,614,644,646,647,657,660 +0402_00280 10,11,12,19,20,21,22,144,147,179,182,284,285,287,309,333,340,342,345,347,348,353,367,368,381,406,407,564,568,572,583,611,615,618,638,640,662,663,664,680,681,682,690,691,701,702 +0402_00281 10,11,15,16,19,20,144,146,147,256,257,284,285,286,287,300,309,333,339,341,345,346,352,353,356,358,359,366,371,373,374,375,376,377,380,381,388,390,391,392,394,397,398,404,407,417,419,421,432,436,438,441,442,443,444,446,447,448,450,451,453,454,473,483,485,486,488,491,492,496,500,503,505,507,520,522,524,529,536,537,539,540,541,546,547,548,557,561,567,570,571,573,580,583,586,593,594,596,597,600,608,609,612,614,618,637,638,641,644,655,658,666,675,681,683,684,685,686,692,696,703 +0402_00282 10,11,15,16,17,19,20,144,146,147,179,181,182,256,257,258,259,284,285,286,287,300,333,341,352,353,356,358,359,360,366,374,376,377,378,379,380,382,385,387,388,389,390,391,393,394,397,400,401,404,417,419,421,432,438,439,440,442,443,444,448,450,451,452,454,465,473,483,485,486,488,489,492,494,495,496,500,505,507,520,522,524,528,529,531,536,537,539,541,546,548,550,554,556,561,570,573,581,586,594,597,602,603,612,614,622,625,629,637,646,648,651,655,658,674,675 +0402_00283 10,11,19,20,21,179,182,284,285,287,309,333,340,342,345,347,348,353,367,368,375,381,406,407,564,568,572,583,611,615,618,638,640,662,663,664,680,681,682,690,691,701,702 +0402_00284 10,11,15,19,20,284,285,286,287,300,309,333,334,336,339,341,345,346,352,353,366,375,381,394,407,421,441,444,453,529,536,537,567,580,618,638,644,709 +0402_00285 10,11,15,16,19,179,181,182,256,257,284,285,286,287,300,333,345,346,352,356,359,366,371,372,373,374,376,377,379,380,385,388,390,391,393,394,397,400,401,404,417,419,421,435,436,439,442,443,446,447,448,450,451,452,454,465,473,483,485,488,489,492,496,503,505,507,517,520,522,524,528,531,539,540,541,546,547,550,556,561,573,577,586,594,597,602,614,622,629,637,644,646,647,648,655,658,675 +0402_00286 10,11,15,19,20,284,285,286,287,300,309,333,339,341,345,346,352,353,366,375,381,394,407,421,441,444,453,529,536,537,567,580,583,593,618,638,644,681,685 +0402_00287 10,11,12,13,19,20,21,22,23,144,147,179,182,186,189,284,285,287,309,333,340,342,345,347,348,353,367,368,381,406,407,564,568,572,583,611,615,618,638,640,662,663,664,680,681,682,690,691,701,702 +0402_00288 10,11,12,15,19,20,21,179,180,256,284,285,286,287,300,309,333,334,339,341,342,345,346,352,353,356,357,366,371,372,381,382,383,385,394,407,417,421,431,435,441,442,444,447,453,471,491,499,517,521,525,529,536,537,542,543,545,549,553,557,565,567,568,571,574,575,579,580,583,585,591,593,596,600,604,607,608,609,618,619,620,632,635,638,641,642,644,652,656,661,664,665,668,669,678,679,680,681,684,685,689,690,692,693,697,699,700,704,705,709,710,711,715,736,762,778,799,825 +0402_00289 10,11,12,19,20,21,179,180,256,284,285,287,309,333,334,342,345,353,356,357,371,372,381,382,383,385,407,417,421,431,435,441,442,444,447,453,471,491,499,517,521,525,536,542,543,545,549,553,557,565,568,571,574,575,579,580,583,585,591,596,598,600,604,607,609,618,619,620,632,635,638,641,642,652,656,661,664,665,668,669,678,679,680,681,685,689,690,691,693,694,697,699,700,702,705,706,709,710,711,715,736,762,778,799,825 +0402_00290 10,11,12,15,16,19,20,21,179,180,256,284,285,286,287,300,302,309,333,334,339,341,342,345,346,352,353,356,357,366,371,372,377,378,381,382,383,385,394,396,402,407,417,421,424,431,435,438,441,442,444,447,450,453,455,456,465,471,491,499,503,515,517,521,525,529,536,537,542,543,544,546,547,549,550,553,557,559,565,567,571,574,575,579,580,583,585,588,591,593,596,600,601,604,607,608,609,618,619,620,634,635,638,641,642,644,650,652,656,661,665,666,668,669,678,679,680,681,684,685,689,690,693,697,699,705,709,710,711,715,738,764,778,801,827 +0402_00291 10,11,12,15,16,17,19,20,21,144,146,147,151,154,179,181,182,256,257,258,259,284,285,286,287,300,309,333,340,341,342,345,346,347,352,353,356,358,359,360,366,367,374,376,377,378,379,380,382,385,387,388,389,390,391,392,393,394,397,398,400,401,404,406,407,417,419,421,432,438,439,440,442,443,444,448,450,451,452,454,465,473,483,485,486,488,489,492,494,495,496,500,505,507,520,522,524,528,531,536,537,539,541,546,548,550,554,556,561,567,568,570,572,573,581,583,586,593,594,597,602,603,612,613,614,615,618,622,625,629,637,638,639,640,646,648,651,655,657,658,660,663,664,674,675,681,682,683,684,691,692,703 +0402_00292 10,11,15,19,20,34,284,285,286,287,294,300,309,333,339,341,345,346,350,352,353,354,366,369,375,381,394,407,413,421,441,444,453,508,529,536,537,567,580,587,618,638,644 +0402_00293 10,11,15,19,20,179,181,182,284,285,286,287,300,309,333,339,341,345,346,352,353,366,381,391,393,394,407,421,441,444,453,529,536,537,541,567,580,583,593,603,614,618,638,644,657,660,680,681,684,685,690,693 +0402_00294 10,11,15,19,20,34,284,285,286,287,294,300,309,333,339,341,345,346,350,352,353,354,366,369,375,381,391,393,394,407,414,421,440,441,444,452,453,529,536,537,541,567,603,618,644,646,647,657,660 +0402_00295 10,11,15,16,19,20,179,181,182,256,257,284,285,286,287,300,333,345,346,352,353,356,359,366,371,372,373,374,376,377,380,382,385,388,390,391,393,394,397,400,401,404,417,419,421,435,436,440,442,443,444,446,447,448,450,451,452,454,465,473,483,485,488,489,492,494,496,503,505,507,517,520,522,524,528,529,531,536,539,540,541,546,547,550,554,556,561,573,577,581,586,594,597,602,614,622,625,629,637,644,646,647,648,651,655,658,673,674,675 +0402_00296 10,11,15,19,20,179,181,182,256,257,284,285,286,287,309,333,341,345,346,352,353,356,358,359,366,371,372,373,374,377,381,385,388,391,397,404,407,417,419,421,432,435,436,438,441,442,443,444,446,447,448,450,453,454,462,465,471,473,483,491,492,494,495,496,503,507,517,521,522,524,525,531,536,537,539,540,541,546,547,549,550,553,554,556,557,565,567,571,574,575,577,578,579,580,583,585,586,593,596,598,600,601,603,604,608,609,614,618,619,620,624,629,634,635,638,641,642,656,657,658,660,661,665,666,668,669,672,673,678,679,680,681,684,685,690,693 +0402_00297 10,11,19,20,284,285,287,309,333,334,338,342,345,353,375,381,407,421,441,444,453,536,580,582,618,638,640,643,709 +0402_00298 10,11,12,19,20,21,179,180,256,284,285,287,309,333,334,342,345,353,356,357,371,372,381,382,383,385,407,417,421,431,435,441,442,444,447,453,471,491,499,517,521,525,542,543,545,549,553,554,557,565,568,571,574,575,579,583,585,591,596,600,604,607,609,618,619,620,632,635,638,641,642,652,656,661,664,665,668,669,672,673,678,679,680,681,689,690,700,709,710,711,715,736,762,778,799,825 +0402_00299 10,11,15,19,20,284,285,286,287,309,333,340,342,345,346,347,352,353,366,367,375,381,391,392,407,421,441,444,453,536,541,567,572,580,582,593,614,618,638,640,643,660,683,686 +0402_00300 10,11,15,19,20,179,181,182,256,257,284,285,286,287,309,333,334,345,346,352,353,356,357,359,366,371,372,373,374,377,381,385,388,391,397,404,407,417,419,421,431,435,436,441,442,443,444,446,447,448,450,453,454,465,471,473,483,491,492,494,496,503,507,517,521,522,524,525,531,536,539,540,541,546,547,549,550,553,554,556,557,565,571,574,575,577,578,579,580,581,583,585,586,593,596,598,600,601,604,608,609,614,618,619,620,624,625,629,634,635,638,639,641,642,656,657,658,661,665,666,668,669,672,673,674,678,679,681,684,685,692,696,703,709,710 +0402_00301 10,11,12,13,15,16,17,19,20,21,22,31,32,144,146,147,151,154,158,161,179,181,182,186,188,189,256,257,258,259,260,261,284,285,286,287,300,309,315,333,334,340,341,342,345,346,347,352,353,356,357,358,359,360,366,367,371,372,373,374,376,377,378,379,380,382,385,387,388,389,390,391,392,393,394,397,398,400,401,404,406,407,408,412,417,419,421,426,431,432,435,436,438,439,440,442,443,444,446,447,448,450,451,452,454,457,465,471,473,483,485,486,488,489,491,492,494,495,496,500,503,505,507,517,520,521,522,524,525,528,529,531,536,537,539,540,541,546,547,548,550,553,554,556,557,561,565,567,568,570,571,572,573,577,578,579,580,581,583,585,586,593,594,596,597,598,600,601,602,603,604,608,609,612,613,614,615,618,619,622,624,625,629,634,635,637,638,639,640,641,647,648,655,657,658,660,661,663,664,665,666,669,672,673,674,675,678,679,681,682,683,684,685,691,692,696,703,709,710 +0402_00302 10,11,15,19,20,34,284,285,286,287,294,300,309,333,339,341,345,346,350,352,353,354,366,369,375,381,394,407,413,421,441,444,453,508,529,536,537,567,580,587,618,638,644 +0402_00303 10,11,15,16,19,144,146,147,256,257,284,285,286,287,300,309,333,339,341,345,346,347,352,353,356,358,359,366,367,371,373,374,376,377,380,388,390,391,393,394,397,400,401,404,407,417,419,432,436,438,442,443,446,447,448,450,451,454,473,483,485,486,488,489,491,492,496,500,503,505,507,520,522,524,528,529,539,540,541,546,547,548,557,561,567,570,571,572,573,583,586,593,594,596,597,600,608,609,612,614,618,637,638,641,644,655,658,666,675,681,683,684,692,703 +0402_00304 10,11,15,16,19,284,285,286,287,300,333,345,346,352,353,366,375,391,393,394,421,440,444,452,529,541,593,614,644,646,647,657 +0402_00305 10,11,12,19,20,21,179,180,256,284,285,287,309,333,334,342,345,353,356,357,371,372,381,382,383,385,407,417,421,431,433,435,441,442,444,447,453,463,471,491,499,517,521,525,536,538,542,543,549,553,557,565,571,574,575,579,580,583,585,591,596,598,600,604,607,609,618,619,620,635,638,641,642,652,656,661,665,668,669,678,679,680,681,685,689,690,693,697,699,705,709,710,711,715,778 +0402_00306 10,11,19,20,284,285,287,309,333,334,338,342,345,353,375,381,407,421,441,444,453,463,536,538,568,580,583,618,638,664,709,711 +0402_00307 10,11,12,15,16,17,19,20,21,31,144,146,147,151,154,179,181,182,256,257,258,259,284,285,286,287,300,309,315,333,340,341,342,345,346,347,352,353,356,358,359,360,366,367,374,376,377,378,379,380,385,387,388,389,390,391,392,394,397,398,404,406,407,408,412,417,419,426,432,438,439,442,443,448,450,451,454,457,465,473,483,485,486,488,492,496,500,505,507,520,522,524,531,539,541,546,548,550,556,561,568,570,572,573,583,586,593,594,597,602,612,613,614,615,618,622,629,637,638,639,640,655,657,658,663,664,675,681,683,684,691,692,703 +0402_00308 10,11,12,15,19,20,179,180,256,284,285,286,287,300,309,333,334,339,341,342,345,346,352,353,356,357,366,371,372,381,382,383,385,394,407,417,421,431,435,441,442,444,447,453,471,491,499,517,521,525,529,536,537,542,543,549,553,557,565,567,571,574,575,579,580,583,585,591,593,596,600,604,607,608,609,618,619,620,635,638,641,642,644,652,656,661,665,668,669,678,679,680,681,684,685,689,690,693,697,699,705,709,710,711,715,778 +0402_00309 10,11,12,15,19,20,179,180,256,284,285,286,287,300,309,333,334,339,341,342,345,346,352,353,356,357,366,371,372,381,382,383,385,394,407,417,421,431,435,441,442,444,447,453,471,491,499,517,521,525,529,536,537,542,543,549,553,557,565,567,571,574,575,579,580,583,585,591,593,596,600,604,607,608,609,618,619,620,635,638,641,642,644,652,656,661,665,668,669,678,679,680,681,684,685,689,690,693,697,699,705,709,710,711,715,778 +0402_00310 10,11,12,15,16,19,20,21,144,147,179,181,182,256,257,284,285,286,287,300,309,333,340,342,345,346,347,352,353,356,359,366,367,371,372,373,374,376,377,379,380,385,388,390,391,392,394,397,398,404,406,407,417,419,421,435,436,439,442,443,446,447,448,450,451,452,454,465,473,483,485,488,492,496,503,505,507,517,520,522,524,531,539,540,541,546,547,550,556,561,567,568,572,573,577,583,586,593,594,597,602,613,614,615,618,622,629,637,638,639,640,644,646,647,648,655,657,658,660,663,664,675,681,682,683,684,691,692,703 +0402_00311 10,11,12,19,20,21,179,180,256,284,285,287,309,333,334,342,345,353,356,357,371,372,381,382,383,385,407,417,421,431,435,441,442,444,447,453,471,491,499,517,521,525,536,542,543,549,553,557,565,571,574,575,579,580,583,585,591,596,598,600,604,607,609,618,619,620,635,638,641,642,652,656,661,665,668,669,678,679,680,681,682,685,687,689,690,691,693,694,697,699,700,702,705,706,709,710,711,720,736,757,783,799,820 +0402_00312 10,11,19,20,34,284,285,287,294,309,333,340,342,345,347,350,353,354,367,369,375,381,407,413,421,441,444,453,463,508,536,538,568,572,580,587,618,638,664 +0402_00313 10,11,12,19,20,21,179,180,256,284,285,287,309,333,334,340,342,345,347,353,356,357,367,371,372,381,382,383,385,407,417,421,431,435,441,442,444,447,453,463,471,491,499,517,521,525,536,538,542,543,549,553,557,565,568,571,572,574,575,579,580,583,585,591,596,600,604,607,609,618,619,620,635,638,641,642,652,656,661,664,665,668,669,678,679,680,681,685,689,690,693,697,699,705,709,710,711,715,778 +0402_00314 10,11,19,20,21,179,180,256,284,285,287,309,333,334,342,345,353,356,357,371,372,381,382,383,385,407,417,421,431,435,441,442,444,447,453,471,491,494,499,517,521,525,536,542,543,545,549,553,554,557,565,568,571,574,575,576,579,580,582,583,585,591,596,598,600,604,607,609,618,619,620,624,626,632,635,638,640,641,642,643,652,656,661,664,665,668,669,672,673,678,679,680,681,682,685,687,689,690,693,699,700,705,709,710,711,736,757,762,799,820,825 +0402_00315 10,11,15,16,17,19,179,181,182,186,188,189,256,257,258,259,284,285,286,287,300,333,341,345,346,352,353,356,358,359,360,366,371,373,374,376,377,378,379,380,382,385,387,388,389,390,391,393,394,397,400,401,404,417,419,421,432,436,438,439,440,442,443,444,446,447,448,450,451,452,454,465,473,483,485,486,488,489,492,494,495,496,500,503,505,507,517,520,522,524,528,531,536,537,539,540,541,546,547,548,550,554,556,561,570,573,578,581,586,594,597,602,603,612,614,622,625,629,637,648,655,657,658,674,675 +0402_00316 10,11,12,19,20,21,179,180,256,284,285,287,309,333,334,342,345,353,356,357,367,371,372,375,381,382,383,385,406,407,417,421,431,435,441,442,444,447,453,471,477,491,494,499,521,525,536,542,543,545,549,553,554,557,565,566,568,571,574,575,576,579,580,583,585,590,591,595,596,598,600,604,605,607,609,618,619,620,624,627,631,632,635,638,640,641,642,652,654,656,661,663,664,665,667,668,669,672,673,678,679,680,681,682,685,687,689,690,691,693,694,699,700,701,702,705,706,709,710,711,715,736,741,762,778,799,804,825 +0402_00317 10,11,12,19,20,179,180,256,284,285,287,309,333,334,340,342,345,347,353,356,357,367,371,372,381,385,407,417,421,431,435,441,442,444,447,453,463,471,491,517,521,525,536,538,549,553,557,565,568,571,572,574,575,579,580,583,585,596,598,600,604,609,618,619,620,635,638,641,642,656,661,664,665,668,669,678,679,680,681,685,689,690,693,697,699,705,709,710,711 +0402_00318 10,11,19,20,284,285,287,309,333,334,345,353,375,381,407,417,421,431,435,441,442,444,447,453,525,536,554,574,600,618,620,668,672,673 +0402_00319 10,11,15,16,19,179,181,182,256,257,284,285,286,287,300,333,334,345,346,352,356,357,359,366,371,373,374,375,376,377,379,380,385,388,390,391,393,394,397,400,401,404,417,419,421,431,436,439,442,443,446,447,448,450,451,452,454,465,473,483,485,488,489,492,496,505,507,520,522,524,528,531,539,541,546,550,556,561,573,577,586,594,597,600,602,614,622,629,637,646,647,648,655,658,675 +0402_00320 10,11,19,20,21,179,180,256,284,285,287,309,333,334,342,345,353,356,357,371,372,381,382,383,385,407,417,421,431,435,441,442,444,447,453,471,491,494,499,517,521,525,536,542,543,549,553,554,557,565,571,574,575,576,579,580,582,583,585,591,596,598,600,604,607,609,618,619,620,624,626,635,638,640,641,642,643,652,656,661,665,668,669,672,673,678,679,680,681,682,685,687,689,690,693,699,700,705,709,710,711,720,736,757,783,799,820 +0402_00321 10,11,12,15,19,20,21,179,180,181,182,186,256,257,258,284,285,286,287,300,309,333,334,341,342,345,352,353,356,357,358,359,371,372,377,378,381,382,383,385,386,387,388,391,393,394,397,400,401,404,407,417,419,421,431,432,433,435,438,441,442,443,444,447,450,453,454,462,465,471,473,483,491,494,495,496,498,499,503,507,517,521,524,525,528,531,536,537,539,540,542,543,544,546,547,549,550,553,554,556,557,565,567,571,574,575,577,578,579,580,581,583,585,586,588,591,593,596,598,600,601,603,604,607,608,609,614,618,619,620,624,625,629,634,635,638,641,642,644,652,656,657,658,660,661,665,666,668,669,672,673,674,678,679,680,681,684,685,687,688,689,690,693,697,699,700,705,709,710,711,736,759,764,799,822,827 +0402_00322 10,11,12,15,16,19,20,179,181,182,256,257,284,285,286,287,300,309,333,334,345,346,352,353,356,357,359,366,371,372,373,374,377,381,385,388,391,393,394,397,404,407,417,419,421,431,435,436,440,441,442,443,444,446,447,448,450,452,453,454,465,471,473,483,491,492,494,496,503,507,517,521,522,524,525,529,531,536,537,539,540,541,546,547,550,553,554,556,557,565,567,571,577,578,579,580,581,583,585,586,593,594,596,598,600,601,603,604,608,609,614,619,624,625,629,634,635,641,646,647,657,658,660,661,665,666,669,672,673,674,678,679,684,685,696,709,710 +0402_00323 10,11,15,19,20,284,285,286,287,300,309,333,334,336,339,341,345,346,352,353,366,375,381,394,407,421,441,444,453,529,536,537,567,580,583,593,618,638,644,681,685,709,710 +0402_00324 10,11,12,15,16,19,20,21,144,147,179,181,182,256,257,284,285,286,287,300,309,333,340,342,345,346,347,352,353,356,359,366,367,371,372,373,374,376,377,380,382,385,388,390,391,392,393,394,397,398,400,401,404,406,407,417,419,421,435,436,440,442,443,444,446,447,448,450,451,452,454,465,473,483,485,488,489,492,494,496,503,505,507,517,520,522,524,528,531,536,539,540,541,546,547,550,554,556,561,567,568,572,573,577,581,583,586,593,594,597,602,613,614,615,618,622,625,629,637,638,639,640,644,646,647,648,651,655,657,658,660,663,664,673,674,675,681,682,683,684,691,692,703 +0402_00325 10,11,15,19,20,284,285,286,287,300,309,333,334,336,339,341,345,346,352,353,366,375,381,394,407,421,441,444,453,529,536,537,567,580,583,593,618,638,644,681,685,709,711 +0402_00326 10,11,15,19,20,34,179,180,256,284,285,286,294,300,309,333,341,345,352,354,356,371,372,377,378,384,385,394,409,415,417,435,438,442,447,450,458,459,460,465,466,471,482,491,503,517,521,525,532,533,534,546,547,550,553,557,565,571,579,583,585,593,596,600,601,604,608,609,619,634,635,641,644,661,665,666,669,678,679,680,684,768,831 +0402_00327 10,11,15,19,20,284,285,286,287,300,309,333,334,336,339,341,345,346,352,353,366,375,381,394,407,421,441,444,453,529,536,537,567,580,583,593,618,638,644,681,685,709,710 +0402_00328 10,11,12,15,19,20,21,284,285,286,287,300,309,333,334,335,340,342,345,346,347,352,353,366,367,375,381,391,393,394,407,421,440,441,444,452,453,463,529,536,538,541,567,572,580,581,593,614,618,638,639,640,644,646,647,657,660,683,687,709,712 +0402_00329 10,11,15,19,20,21,144,147,256,257,284,285,286,287,300,309,333,342,345,346,347,352,353,356,366,367,371,372,381,382,385,391,393,394,406,407,410,417,421,433,435,437,440,441,442,444,447,449,452,453,463,465,471,477,491,494,499,517,521,525,529,536,537,538,541,542,543,549,550,553,554,557,565,566,567,571,574,575,579,580,583,585,590,593,595,596,598,600,603,604,605,606,607,608,609,614,615,616,620,621,624,627,629,633,634,635,638,641,642,646,647,652,656,657,660,661,665,667,669,672,673,678,679,681,684,685,692,694,695,696,703 +0402_00330 10,11,12,15,19,20,144,146,147,179,180,256,257,258,284,285,286,287,300,309,333,334,341,342,345,346,352,353,356,357,358,359,366,371,372,373,374,377,378,381,382,383,385,386,387,388,391,393,394,397,400,401,404,407,417,419,421,431,432,435,436,438,441,442,443,444,446,447,448,450,453,454,465,471,473,483,491,492,496,499,503,507,517,521,522,524,525,528,529,531,536,539,540,541,542,543,546,547,549,550,553,556,557,565,571,574,575,577,578,579,580,583,585,586,591,593,596,598,600,601,604,607,608,609,614,618,619,620,629,634,635,638,641,642,644,652,656,657,658,661,665,666,668,669,678,679,680,681,683,684,685,686,689,690,692,693,696,697,698,699,700,703,704,705,708,709,710,711,713,722,736,759,785,799,822 +0402_00331 10,11,12,15,16,19,20,21,144,147,179,181,182,256,257,284,285,286,287,300,309,333,340,342,345,346,347,352,353,356,359,366,367,371,372,373,374,376,377,379,380,385,388,390,391,392,394,397,398,404,406,407,417,419,421,435,436,439,442,443,446,447,448,450,451,452,454,465,473,483,485,488,492,496,503,505,507,517,520,522,524,531,539,540,541,546,547,550,556,561,568,572,573,577,583,586,593,594,597,602,613,614,615,618,622,629,637,638,639,640,644,646,647,648,655,657,658,663,664,675,681,683,684,691,692,703 +0402_00332 10,11,12,15,16,19,20,21,179,180,256,284,285,286,287,300,309,333,334,339,341,345,346,352,353,356,357,366,371,372,381,385,391,393,394,407,417,421,431,435,440,441,442,444,447,452,453,471,491,517,521,525,529,536,537,541,553,557,565,567,570,571,579,580,581,583,585,593,596,600,603,604,608,609,612,614,618,619,635,638,639,641,644,646,647,657,660,661,665,669,678,679,680,681,683,684,685,686,687,688,689,690,693,697,699,705,709,710,711 +0402_00333 10,11,12,19,20,179,180,256,284,285,287,309,333,334,345,353,356,357,371,372,381,385,407,417,421,431,435,441,442,444,447,453,471,491,517,521,525,536,553,557,565,571,579,580,583,585,596,598,600,604,609,618,619,635,638,641,642,656,661,665,669,678,679,680,681,685,689,690,693,697,699,705,709,710,711 +0402_00334 10,11,15,19,20,34,284,285,286,287,294,300,309,333,339,341,345,346,350,352,353,354,366,367,369,375,381,391,393,394,407,413,421,441,444,449,452,453,508,529,536,537,541,567,580,587,603,614,618,638,644,646,647,660 +0402_00335 10,11,15,19,20,179,180,256,284,285,286,287,300,309,333,334,341,345,352,353,356,357,371,372,377,378,381,385,394,407,417,421,431,435,438,441,442,444,447,450,453,465,471,491,494,503,517,521,525,536,546,547,549,550,553,554,557,565,571,574,575,579,580,581,583,585,593,596,598,600,601,604,608,609,618,619,620,624,625,634,635,638,639,641,642,644,656,661,665,666,668,669,672,673,674,678,679,680,681,684,685,689,690,693,699,705,709,710,711,759,822 +0402_00336 10,11,15,19,20,284,285,286,287,300,309,333,334,336,339,341,345,346,352,353,366,375,381,394,407,421,441,444,453,529,536,537,567,580,583,593,618,638,644,681,685,709,711 +0402_00337 10,11,12,15,16,17,19,20,21,144,146,147,151,154,256,257,284,285,286,287,300,309,333,340,341,342,345,346,347,352,353,356,358,359,366,367,374,376,377,379,380,388,390,391,392,394,397,398,404,406,407,417,419,421,432,438,439,440,442,443,444,448,450,451,452,454,465,473,483,485,486,488,492,494,495,496,500,505,507,520,522,524,536,537,539,541,546,548,550,554,561,567,568,570,572,573,581,583,586,593,594,597,603,612,613,614,615,618,625,637,638,639,640,655,657,658,660,663,664,674,675,681,682,683,684,691,692,703 +0402_00338 10,11,12,15,19,20,179,181,182,256,257,284,285,286,287,309,333,334,341,342,345,346,347,352,353,356,357,358,359,366,367,371,373,374,375,377,382,383,385,388,391,397,404,407,417,419,421,431,432,436,437,438,442,443,444,446,447,448,449,450,454,462,465,471,473,483,491,492,494,496,498,499,507,521,522,524,525,531,536,539,540,541,542,544,546,549,550,553,554,556,557,565,567,571,572,574,575,578,579,580,582,583,585,586,588,591,593,596,598,600,601,604,607,608,609,614,618,619,620,624,626,629,634,635,638,639,641,642,643,652,656,657,658,660,661,665,666,668,669,672,678,679,680,681,682,683,684,685,686,687,690,692,703,704,709,710,711,713 +0402_00339 10,11,15,19,20,284,285,286,287,300,309,333,339,341,345,346,352,353,366,375,381,394,407,421,441,444,453,529,536,537,567,580,583,593,618,638,644,680,681,684,685,690,693 +0402_00340 10,11,15,19,20,21,34,179,184,185,284,285,286,287,300,306,333,342,345,352,353,375,394,417,421,435,440,442,444,447,452,459,460,465,499,525,554,600,644,672 +0402_00341 10,11,12,19,20,179,180,256,284,285,287,309,333,334,342,345,353,356,357,371,372,381,382,383,385,407,417,421,431,435,441,442,444,447,453,471,491,499,517,521,525,536,542,543,549,553,557,565,571,574,575,579,580,583,585,591,596,598,600,604,607,609,618,619,620,635,638,641,642,652,656,661,665,668,669,678,679,680,681,685,689,690,691,693,694,697,699,700,702,705,706,709,710,711,736,799 +0402_00342 10,11,15,16,17,19,20,144,146,147,179,181,182,256,257,258,259,284,285,286,287,300,333,341,352,353,356,358,359,360,366,375,376,377,378,379,380,382,385,387,388,389,390,391,392,393,394,397,398,400,401,404,417,419,421,432,438,439,440,442,443,444,450,451,452,454,465,473,483,485,486,488,489,494,495,496,500,505,507,520,522,524,528,531,536,537,539,541,546,548,550,554,556,561,570,573,581,586,594,597,602,603,612,614,622,625,629,637,646,647,648,651,655,658,674,675 +0402_00343 10,11,12,19,20,21,179,180,182,186,256,284,285,287,309,333,340,342,345,347,348,353,356,367,368,371,372,381,382,383,385,406,407,417,435,442,447,471,477,491,499,517,521,525,542,543,549,553,557,564,565,566,568,571,572,574,575,579,583,585,590,591,595,596,600,604,605,607,609,611,615,618,619,620,621,627,633,635,638,640,641,642,652,656,661,662,663,664,665,667,668,669,678,679,680,681,682,690,691,701,702,720,783 +0402_00344 10,11,15,16,17,144,146,147,179,181,182,256,257,258,259,284,285,286,300,333,341,345,346,352,356,358,359,360,366,371,373,374,376,377,378,379,380,385,387,388,389,390,391,393,394,397,400,401,404,417,419,432,436,438,439,442,443,446,447,448,450,451,454,465,473,483,485,486,488,489,492,496,500,503,505,507,520,522,524,528,529,531,539,540,541,546,547,548,550,556,561,570,573,577,586,594,597,602,612,614,622,629,637,644,655,658,675 +0402_00345 10,11,12,15,16,17,19,20,21,31,144,146,147,151,154,179,181,182,186,189,256,257,258,259,284,285,286,287,300,309,315,333,340,341,342,345,346,347,352,353,356,358,359,360,366,367,374,376,377,378,379,380,382,385,387,388,389,390,391,392,393,394,397,398,400,401,404,406,407,408,412,417,419,421,426,432,438,439,440,442,443,444,448,450,451,452,454,457,465,473,483,485,486,488,489,492,494,495,496,500,505,507,520,522,524,528,531,536,537,539,541,546,548,550,554,556,561,567,568,570,572,573,581,583,586,593,594,597,602,603,612,613,614,615,618,622,625,629,637,638,639,640,648,655,657,658,660,663,664,674,675,681,682,683,684,691,692,703 +0402_00346 10,11,12,15,16,19,20,21,144,147,179,181,182,256,257,284,285,286,287,300,309,333,340,342,345,346,347,352,353,356,359,366,367,371,372,373,374,376,377,380,382,385,388,390,391,392,393,394,397,398,400,401,404,406,407,417,419,421,435,436,440,442,443,444,446,447,448,450,451,452,454,465,473,483,485,488,489,492,494,496,503,505,507,517,520,522,524,528,531,536,539,540,541,546,547,550,554,556,561,568,572,573,577,581,583,586,593,594,597,602,613,614,615,618,622,625,629,637,638,639,640,644,646,647,648,651,655,657,658,663,664,673,674,675,681,683,684,691,692,703 +0402_00347 10,11,12,15,19,20,179,180,256,284,285,286,287,300,309,333,334,340,342,345,346,347,352,353,356,357,366,367,371,372,375,382,383,385,394,406,407,417,431,435,442,447,471,477,491,499,517,521,525,529,542,543,545,549,553,557,565,566,567,568,571,572,574,575,579,583,585,590,591,593,595,596,600,604,605,607,608,609,618,619,620,627,631,632,635,638,641,642,644,652,656,661,663,664,665,667,668,669,678,679,680,681,682,684,689,690,691,692,697,699,700,702,709,710,711,715,736,762,778,799,825 +0402_00348 10,11,12,19,20,21,179,180,256,284,285,287,309,333,334,342,345,353,356,357,367,371,372,375,381,382,383,385,406,407,417,421,431,435,441,442,444,447,453,471,477,491,499,517,521,525,536,542,543,545,549,553,557,565,566,568,571,574,575,579,580,583,585,590,591,595,596,598,600,604,605,607,609,618,619,620,627,631,632,635,638,641,642,652,656,661,663,664,665,667,668,669,678,679,680,681,685,689,690,691,693,694,697,699,700,701,702,705,706,709,710,711,715,736,762,778,799,825 +0402_00349 10,11,12,15,16,19,20,144,146,147,179,180,256,257,258,284,285,286,287,300,309,333,334,339,341,342,345,346,352,353,356,357,358,359,366,371,372,373,374,377,378,381,382,383,385,386,387,388,391,393,394,397,400,401,404,407,417,419,421,431,432,435,436,438,441,442,443,444,446,447,448,450,453,454,465,471,473,483,491,492,496,499,503,507,517,521,522,524,525,528,529,531,536,537,539,540,541,542,543,546,547,549,550,553,556,557,565,567,571,574,575,577,578,579,580,583,585,586,591,593,596,600,601,604,607,608,609,614,618,619,620,629,634,635,638,641,642,644,652,656,657,658,661,665,666,668,669,678,679,680,681,683,684,685,689,690,692,693,696,697,698,699,700,703,705,709,710,711,713,722,736,759,785,799,822 +0402_00350 10,11,12,15,16,17,19,20,21,144,146,147,151,154,179,181,182,256,257,258,259,284,285,286,287,300,309,333,340,341,342,345,346,347,352,353,356,358,359,360,366,367,374,376,377,378,379,380,382,385,387,388,389,390,391,392,393,394,397,398,400,401,404,406,407,417,419,421,432,438,439,440,442,443,444,448,450,451,452,454,465,473,483,485,486,488,489,492,494,495,496,500,505,507,520,522,524,528,529,531,536,537,539,541,546,548,550,554,556,561,567,568,570,572,573,581,583,586,593,594,597,602,603,612,613,614,615,618,622,625,629,637,638,639,640,647,648,655,657,658,660,663,664,674,675,681,682,683,684,691,692,703 +0402_00351 10,11,12,15,19,20,21,179,180,256,284,285,286,287,300,309,333,334,342,345,346,352,353,356,357,366,371,372,381,382,383,385,391,393,394,407,417,421,431,435,440,441,442,444,447,452,453,465,471,491,494,499,517,521,525,529,536,537,541,542,543,549,550,553,554,557,565,567,571,574,575,579,580,583,585,591,593,596,598,600,603,604,607,608,609,614,618,619,620,624,629,634,635,638,641,642,646,647,652,656,657,660,661,665,668,669,672,673,678,679,680,681,683,684,685,687,689,690,693,700,705,709,710,711,736,799 +0402_00352 10,11,15,16,17,19,20,144,146,147,179,181,182,256,257,258,259,284,285,286,287,300,333,341,352,353,356,358,359,360,366,375,376,377,378,379,380,382,385,387,388,389,390,391,392,393,394,397,398,400,401,404,417,419,421,432,438,439,440,442,443,444,450,451,452,454,465,473,483,485,486,488,489,494,495,496,500,505,507,520,522,524,528,531,536,537,539,541,546,548,550,554,556,561,570,573,581,586,594,597,602,603,612,614,622,625,629,637,646,647,648,651,655,658,674,675 +0402_00353 10,11,19,20,179,180,256,284,285,287,309,333,342,345,353,356,371,372,382,383,385,407,417,435,442,447,471,491,499,517,521,525,542,543,545,549,553,557,565,568,571,574,575,576,579,583,585,591,596,600,604,607,609,618,619,620,632,635,638,640,641,642,652,654,656,661,664,665,668,669,678,679,680,681,690,691,702,741,762,804,825 +0402_00354 10,11,15,16,19,20,179,181,182,284,285,286,287,300,333,334,336,345,346,352,353,366,375,376,391,393,394,421,440,444,452,529,536,541,561,581,594,614,637,644,646,647,648,651,655 +0402_00355 10,11,15,16,19,20,179,181,182,256,257,284,285,286,287,300,333,334,345,346,352,353,356,357,359,366,371,373,374,375,376,377,380,382,385,388,390,391,393,394,397,400,401,404,417,419,421,431,436,440,442,443,444,446,447,448,450,451,452,454,465,473,483,485,488,489,492,494,496,505,507,520,522,524,528,529,531,536,539,541,546,550,554,556,561,573,577,581,586,594,597,600,602,614,622,625,629,637,646,647,648,651,655,658,673,674,675 +0402_00356 10,11,12,15,19,20,179,181,182,256,257,284,285,286,287,309,333,334,341,342,345,346,347,352,353,356,357,358,359,366,367,371,373,374,375,377,382,383,385,388,391,397,404,407,417,419,431,432,436,438,442,443,446,447,448,450,454,462,465,471,473,483,491,492,496,498,499,507,521,522,524,525,531,539,540,541,542,544,546,549,550,553,556,557,565,567,571,572,574,575,576,578,579,583,585,586,588,591,593,596,600,601,604,607,608,609,614,618,619,620,629,634,635,638,639,640,641,642,652,656,657,658,660,661,665,666,668,669,678,679,680,681,682,683,684,690,692,703,704,709,710,711,713 +0402_00357 10,11,12,15,19,20,284,285,286,287,300,309,333,345,346,352,353,366,381,394,407,421,441,444,453,529,536,580,583,593,618,638,644,680,681,684,685,689,690,693,697,699,705 +0402_00358 10,11,19,20,179,180,256,284,285,287,309,333,342,345,353,356,371,372,382,383,385,407,417,435,442,447,471,491,499,517,521,525,542,543,549,553,557,565,571,574,575,579,583,585,591,596,600,604,607,609,618,619,620,635,638,641,642,652,656,661,665,668,669,678,679,680,681,682,690,720,783 +0402_00359 10,11,12,15,19,20,179,180,256,284,285,286,287,300,309,333,334,340,342,345,346,347,352,353,356,357,366,367,371,372,375,382,383,385,391,393,394,407,417,431,435,442,447,471,491,499,517,521,525,529,541,542,543,549,553,557,565,567,571,572,574,575,579,583,585,591,593,596,600,604,607,608,609,614,618,619,620,635,638,641,642,644,652,656,660,661,665,668,669,678,679,680,681,684,689,690,691,697,699,702,709,710,711,715,778 +0402_00360 10,11,19,20,284,285,287,309,333,334,336,340,342,345,347,353,367,375,381,407,421,441,444,453,463,536,538,568,572,580,583,618,638,664,681,685,709,711 +0402_00361 10,11,12,15,16,17,19,20,21,144,146,147,151,154,179,181,182,256,257,258,259,284,285,286,287,300,309,333,340,341,342,345,346,347,352,353,356,358,359,360,366,367,374,376,377,378,379,380,382,385,387,388,389,390,391,392,393,394,397,398,400,401,404,406,407,417,419,421,432,438,439,440,442,443,444,448,450,451,452,454,465,473,483,485,486,488,489,492,494,495,496,500,505,507,520,522,524,528,531,536,537,539,541,546,548,550,554,556,561,567,568,570,572,573,581,583,586,593,594,597,602,603,612,613,614,615,618,622,625,629,637,638,639,640,648,655,657,658,660,663,664,674,675,681,682,683,684,691,692,703 +0402_00362 10,11,15,16,17,144,146,147,179,181,182,256,257,258,259,284,285,286,300,333,341,352,356,358,359,360,366,374,376,377,378,379,380,385,387,388,389,390,391,393,394,397,400,401,404,417,419,432,438,439,442,443,448,450,451,454,465,473,483,485,486,488,489,492,496,500,505,507,520,522,524,528,529,531,539,541,546,548,550,556,561,570,573,586,594,597,602,612,614,622,629,637,655,658,675 +0402_00363 10,11,19,20,284,285,287,309,333,334,336,340,342,345,347,353,367,375,381,407,421,441,444,453,463,536,538,568,572,580,583,618,638,664,681,685,709,710 +0402_00364 10,11,12,15,19,20,21,179,180,256,284,285,286,287,300,309,333,334,345,346,347,352,353,356,357,366,367,371,372,381,385,391,393,394,407,417,421,431,435,440,441,442,444,447,452,453,463,465,471,491,494,517,521,525,529,536,537,538,541,550,553,554,557,560,565,567,568,571,572,579,580,583,585,593,596,598,600,603,604,608,609,614,619,624,629,634,635,641,646,647,657,660,661,664,665,669,672,673,678,679,680,684,685,689,693,705,709,710,711 +0402_00365 10,11,12,19,20,21,179,185,284,285,287,333,334,336,342,345,353,375,381,406,417,421,433,435,441,442,444,447,453,477,491,499,525,536,554,557,580,582,583,589,600,615,638,641,643,661,672,679,709,711 +0402_00366 10,11,19,20,284,285,287,309,333,334,336,340,342,345,347,353,367,375,381,407,421,441,444,453,463,536,538,568,572,580,583,618,638,664,681,685,709,710 +0402_00367 10,11,15,19,20,34,284,285,286,287,294,300,309,333,339,341,345,346,350,352,353,354,366,369,375,381,391,393,394,407,413,421,440,441,444,452,453,508,529,536,537,541,567,580,587,603,614,618,638,644,646,647,657,660 +0402_00368 10,11,12,15,19,20,179,180,181,182,186,256,257,258,284,285,286,287,309,333,334,341,345,346,352,353,356,357,358,359,366,371,372,373,374,377,378,381,385,386,387,388,391,397,404,407,417,419,421,431,432,435,436,438,441,442,443,444,446,447,448,450,453,454,465,471,473,483,491,492,494,496,503,507,517,521,522,524,525,531,536,539,540,541,546,547,549,550,553,554,556,557,565,571,574,575,577,578,579,580,583,585,586,593,596,598,600,601,604,608,609,614,618,619,620,624,629,634,635,638,641,642,656,657,658,661,665,666,668,669,672,673,678,679,680,681,683,684,685,686,689,690,693,697,698,699,705,709,710,711,713,759,822 +0402_00369 10,11,12,15,16,17,19,20,21,31,144,146,147,151,154,158,161,179,181,182,256,257,258,259,284,285,286,287,300,309,315,333,340,341,342,345,346,347,352,353,356,358,359,360,366,367,374,376,377,378,379,380,385,387,388,389,390,391,392,394,397,398,404,406,407,408,412,417,419,426,432,438,439,442,443,448,450,451,454,457,465,473,483,485,486,488,492,496,500,505,507,520,522,524,531,539,541,546,548,550,556,561,567,568,570,572,573,583,586,593,594,597,602,612,613,614,615,618,622,629,637,638,639,640,655,657,658,660,663,664,675,681,682,683,684,691,692,703 +0402_00370 10,11,15,16,19,179,181,182,256,257,284,285,286,287,300,333,334,345,346,352,353,356,357,359,366,371,372,373,374,377,385,388,391,394,397,404,417,419,421,431,435,436,440,442,443,444,446,447,448,450,452,454,465,471,473,483,491,492,494,496,503,507,517,521,522,524,525,531,536,539,540,541,546,547,550,553,554,556,557,565,571,577,578,579,580,581,583,585,586,593,594,596,598,600,601,604,608,609,614,619,624,625,629,634,635,641,657,658,661,665,666,669,672,673,674,678,679,684,685,696,709,710 +0402_00371 10,11,15,19,20,179,180,256,284,285,286,287,300,302,309,333,334,342,345,352,353,356,357,371,372,382,383,385,394,396,407,417,421,431,435,440,442,444,447,452,465,471,491,494,499,515,517,521,525,536,542,543,549,550,553,554,557,565,571,574,575,579,580,582,583,585,591,593,596,598,600,604,607,608,609,618,619,620,624,626,634,635,638,639,641,642,643,652,656,661,665,668,669,672,673,678,679,680,681,684,685,689,690,693,699,705,709,710,711,757,820 +0402_00372 10,11,15,19,20,284,285,286,287,300,309,333,334,345,346,352,353,366,375,381,391,393,394,407,417,421,431,435,440,441,442,444,447,452,453,465,525,529,536,537,541,554,567,600,603,614,646,647,657,660,672,673 +0402_00373 10,11,15,19,20,284,285,286,287,300,309,333,334,336,345,346,352,353,366,375,381,391,393,394,407,421,440,441,444,452,453,529,536,537,541,567,580,593,603,614,644,646,647,657,660,709 +0402_00374 10,11,12,19,20,21,22,179,180,182,186,189,193,256,257,258,284,285,287,309,333,334,340,342,345,347,348,353,356,357,367,368,371,372,381,382,383,385,386,406,407,410,417,421,431,433,435,441,442,444,447,453,471,477,491,494,499,517,521,525,536,542,543,545,549,553,554,557,564,565,566,568,571,572,574,575,576,579,580,582,583,585,590,591,595,596,598,600,604,605,607,609,611,615,618,619,620,621,623,624,626,627,631,632,633,635,638,640,641,642,643,652,654,656,661,662,663,664,665,667,668,669,672,673,678,679,680,681,682,685,687,689,690,691,693,694,695,697,699,700,701,702,705,706,707,709,710,711,715,720,736,741,757,762,778,783,799,804,820,825 +0402_00375 10,11,12,19,20,21,179,180,256,284,285,287,309,333,334,342,345,353,356,357,367,371,372,375,381,382,383,385,406,407,417,421,431,435,441,442,444,447,453,471,477,491,494,499,517,521,525,536,542,543,549,553,554,557,565,566,571,574,575,576,579,580,582,583,585,590,595,596,598,600,604,605,607,609,618,619,620,624,626,627,635,638,640,641,642,643,652,654,656,661,665,667,668,669,672,678,679,680,681,685,689,690,691,693,699,701,702,705,709,710,711,741,757,804,820 +0402_00376 10,11,12,19,20,179,180,256,284,285,287,309,333,334,345,353,356,357,371,372,375,381,385,407,417,421,431,435,441,442,444,447,453,471,491,494,517,521,525,536,549,553,554,557,565,571,574,575,579,580,583,585,596,598,600,604,609,618,619,620,624,635,638,641,642,656,661,665,668,669,672,673,678,679,680,681,685,689,690,693,697,699,705,709,710,711,713,756,819 +0402_00377 10,11,12,15,16,19,20,179,180,256,284,285,286,287,300,309,333,334,339,341,342,345,346,352,353,356,357,366,371,372,377,378,381,385,394,407,417,421,431,433,435,438,441,442,444,447,450,453,465,471,491,494,503,517,521,525,529,536,537,546,547,550,553,554,557,565,567,571,579,580,581,583,585,593,596,598,600,601,604,608,609,618,619,624,625,634,635,638,641,644,661,665,666,669,672,673,674,678,679,680,681,684,685,687,688,689,690,693,697,699,700,705,709,710,711,759,822 +0402_00378 10,11,12,15,19,179,180,256,284,285,286,287,300,309,333,334,342,345,346,352,353,356,357,366,371,372,382,383,385,394,407,417,431,435,442,447,471,491,499,517,521,525,529,542,543,549,553,557,565,571,574,575,579,583,585,591,593,596,600,604,607,608,609,618,619,620,635,638,641,642,644,652,656,661,665,668,669,678,679,680,681,684,689,690,697,709,710,711,715,778 +0402_00379 10,11,12,19,20,179,180,256,284,285,287,309,333,334,342,345,353,356,357,371,372,381,382,383,385,407,417,421,431,435,441,442,444,447,453,471,491,499,517,521,525,536,542,543,549,553,557,565,571,574,575,579,580,583,585,591,596,600,604,607,609,618,619,620,635,638,641,642,652,656,661,665,668,669,678,679,680,681,685,689,690,693,697,699,700,705,709,710,711,736,799 +0402_00380 10,11,12,19,20,179,180,256,284,285,287,309,333,334,342,345,353,356,357,371,372,381,385,407,417,421,431,433,435,441,442,444,447,453,463,471,491,494,517,521,525,536,538,553,554,557,565,571,579,580,583,585,596,598,600,604,609,618,619,624,635,638,641,642,656,661,665,669,672,673,678,679,680,681,685,689,690,693,697,699,705,709,710,711 +0402_00381 10,11,19,20,284,285,287,309,333,345,353,375,381,407,417,421,435,441,442,444,447,453,517,525,554,565,574,600,620,665,668,672,673 +0402_00382 10,11,12,15,16,17,19,20,144,146,147,179,181,182,256,257,258,259,284,285,286,287,300,333,341,352,353,356,358,359,360,366,375,376,377,378,379,380,382,385,387,388,389,390,391,392,393,394,397,398,400,401,404,417,419,421,432,438,439,440,442,443,444,450,451,452,454,465,473,483,485,486,488,489,494,495,496,500,505,507,520,522,524,528,531,536,537,539,541,546,548,550,554,556,561,570,573,581,586,594,597,602,603,612,614,622,625,629,637,646,647,648,651,655,658,674,675 +0402_00383 10,11,15,19,20,34,144,149,150,179,180,256,284,285,286,287,294,300,306,333,334,345,352,353,354,356,357,371,372,384,385,394,415,417,421,431,435,440,442,444,447,452,458,460,465,466,471,484,491,494,517,521,525,532,533,536,550,553,554,557,565,571,579,580,583,585,593,596,598,600,604,608,609,619,624,634,635,641,661,665,669,672,673,678,679,680,684,685,689,693,705,709,710,711,758,821 +0402_00384 10,11,12,15,16,17,19,20,21,31,144,146,147,151,154,179,181,182,186,189,256,257,258,259,284,285,286,287,300,309,315,333,340,341,342,345,346,347,352,353,356,358,359,360,366,367,374,376,377,378,379,380,385,387,388,389,390,391,392,394,397,398,404,406,407,408,412,417,419,426,432,438,439,442,443,448,450,451,454,457,465,473,483,485,486,488,492,496,500,505,507,520,522,524,531,539,541,546,548,550,556,561,567,568,570,572,573,583,586,593,594,597,602,612,613,614,615,618,622,629,637,638,639,640,655,657,658,660,663,664,675,681,682,683,684,691,692,703 +0402_00385 10,11,12,15,16,19,20,21,144,147,179,181,182,256,257,284,285,286,287,300,309,333,334,340,342,345,346,347,352,353,356,357,359,366,367,371,373,374,375,376,377,380,382,385,388,390,391,392,393,394,397,398,400,401,404,406,407,417,419,421,431,436,440,442,443,444,446,447,448,450,451,452,454,465,473,483,485,488,489,492,494,496,505,507,520,522,524,528,531,536,539,541,546,550,554,556,561,568,572,573,577,581,583,586,593,594,597,600,602,613,614,615,618,622,625,629,637,638,639,640,646,647,648,651,655,657,658,663,664,673,674,675,681,683,684,691,692,703 +0402_00386 10,11,12,15,16,19,144,146,147,179,180,256,257,258,284,285,286,287,300,309,333,334,341,342,345,346,352,353,356,357,358,359,366,371,372,373,374,377,378,382,383,385,386,387,388,391,393,394,397,400,401,404,407,417,419,431,432,435,436,438,442,443,446,447,448,450,454,465,471,473,483,491,492,496,499,503,507,517,521,522,524,525,528,529,531,539,540,541,542,543,546,547,549,550,553,556,557,565,571,574,575,577,578,579,583,585,586,591,593,596,600,601,604,607,608,609,614,618,619,620,629,634,635,638,641,642,644,652,656,657,658,661,665,666,668,669,678,679,680,681,683,684,689,690,692,697,698,699,700,703,709,710,711,713,722,736,759,785,799,822 +0402_00387 10,19,34,284,285,287,294,345,353,354,375,414,421,444 +0402_00388 10,11,12,13,15,16,17,19,20,21,144,146,147,151,153,154,158,160,161,256,257,284,285,286,287,300,333,339,341,345,346,352,353,356,358,359,366,371,373,374,376,377,380,388,390,391,392,393,394,397,400,401,404,417,419,421,432,436,438,440,442,443,444,446,447,448,450,451,452,454,473,483,485,486,488,489,491,492,496,500,503,505,507,520,522,524,528,529,536,537,539,540,541,546,547,548,557,561,570,571,573,580,583,586,593,594,596,597,600,603,608,609,612,614,637,641,644,646,647,655,657,658,666,675,684,685,686,695,696 +0402_00389 10,11,19,20,179,180,256,284,285,287,309,333,334,342,345,347,353,356,357,367,371,372,382,383,385,407,417,421,431,435,437,442,444,447,449,471,491,494,499,517,521,525,536,542,543,549,553,554,557,565,571,574,575,579,580,583,585,591,596,598,600,604,607,609,618,619,620,624,635,638,641,642,652,656,661,665,668,669,672,673,678,679,680,681,685,689,690,693,694,705,706,709,710,711,715,778 +0402_00390 10,11,12,15,19,20,179,180,256,284,285,286,287,300,309,333,334,339,341,345,346,352,353,356,357,366,371,372,381,385,394,407,417,421,431,435,441,442,444,447,453,471,491,517,521,525,529,536,537,553,557,565,567,571,579,580,583,585,593,596,600,604,608,609,618,619,635,638,641,644,661,665,669,678,679,680,681,684,685,689,690,693,697,699,705,709,710,711 +0402_00391 10,11,15,19,20,179,180,256,284,285,286,287,302,309,333,341,342,345,352,353,356,371,372,377,378,382,383,385,396,402,407,417,424,435,438,442,447,450,455,456,465,471,491,499,503,515,517,521,525,542,543,546,547,549,550,553,557,559,565,571,574,575,579,583,585,591,593,596,600,601,604,607,608,609,618,619,620,634,635,638,641,642,652,656,661,665,666,668,669,678,679,680,681,683,684,690,722,785 +0402_00392 1,10,11,12,15,19,20,179,180,256,284,285,286,287,300,309,333,334,345,346,352,353,356,357,366,371,372,381,385,391,393,394,407,417,421,431,435,440,441,442,444,447,452,453,465,471,491,494,517,521,525,529,536,537,541,550,553,554,557,565,567,571,579,580,583,585,593,596,598,600,603,604,608,609,614,619,624,629,634,635,641,646,647,657,660,661,665,669,672,673,678,679,680,684,685,689,693,705,709,710,711 +0402_00393 10,11,12,15,19,179,180,256,284,285,286,287,300,309,333,334,342,345,346,352,353,356,357,366,371,372,375,382,383,385,391,393,394,407,417,431,435,442,447,471,491,499,517,521,525,529,541,542,543,549,553,557,565,571,574,575,579,583,585,591,593,596,600,604,607,608,609,614,618,619,620,635,638,641,642,644,652,656,661,665,668,669,678,679,680,681,684,689,690,697,709,710,711,715,778 +0402_00394 10,11,12,19,20,179,180,256,284,285,287,309,333,334,342,345,353,356,357,371,372,381,382,383,385,407,417,421,431,435,441,442,444,447,453,471,491,499,517,521,525,536,542,543,549,553,557,565,571,574,575,579,580,583,585,591,596,598,600,604,607,609,618,619,620,635,638,641,642,652,656,661,665,668,669,678,679,680,681,682,685,687,689,690,693,697,699,705,709,710,711,757,820 +0402_00395 10,11,19,20,284,285,287,309,333,334,336,342,345,353,375,381,407,421,433,441,444,453,463,536,538,580,583,618,638,681,685,709,710 +0402_00396 10,11,12,15,16,17,19,20,21,144,146,147,151,154,179,181,182,256,257,258,259,284,285,286,287,300,309,333,340,341,342,345,346,347,352,353,356,358,359,360,366,367,374,376,377,378,379,380,385,387,388,389,390,391,392,394,397,398,404,406,407,417,419,432,438,439,442,443,448,450,451,454,465,473,483,485,486,488,492,496,500,505,507,520,522,524,531,539,541,546,548,550,556,561,567,568,570,572,573,583,586,593,594,597,602,612,613,614,615,618,622,629,637,638,639,640,655,657,658,660,663,664,675,681,682,683,684,691,692,703 +0402_00397 10,11,12,15,19,20,21,179,180,256,284,285,286,287,300,309,333,334,342,345,346,352,353,356,357,366,371,372,381,382,383,385,391,393,394,407,417,421,431,435,440,441,442,444,447,452,453,465,471,491,494,499,517,521,525,529,536,537,541,542,543,549,550,553,554,557,565,567,571,574,575,579,580,582,583,585,591,593,596,598,600,603,604,607,608,609,614,618,619,620,624,626,629,634,635,638,639,641,642,643,646,647,652,656,657,660,661,665,668,669,672,673,678,679,680,681,684,685,689,690,693,699,705,709,710,711,757,820 +0402_00398 1,10,11,12,15,19,20,144,146,147,179,180,256,257,258,284,285,286,287,300,309,333,334,341,345,346,352,353,356,357,358,359,366,371,372,373,374,377,378,381,385,386,387,388,391,393,394,397,400,401,404,407,417,419,421,431,432,435,436,438,441,442,443,444,446,447,448,450,453,454,465,471,473,483,491,492,496,503,507,517,521,522,524,525,528,529,531,536,539,540,541,546,547,550,553,556,557,565,571,577,578,579,580,583,585,586,593,596,598,600,601,604,608,609,614,618,619,629,634,635,638,641,642,644,656,657,658,661,665,666,669,678,679,680,681,683,684,685,686,689,690,692,693,696,697,698,699,703,704,705,708,709,710,711,713,759,822 +0402_00399 10,11,12,19,20,179,180,256,284,285,287,309,333,334,342,345,353,356,357,371,372,381,382,383,385,407,417,421,431,435,441,442,444,447,453,471,491,499,517,521,525,536,542,543,549,553,557,565,571,574,575,579,580,583,585,591,596,600,604,607,609,618,619,620,635,638,641,642,652,656,661,665,668,669,678,679,680,681,685,689,690,693,697,699,705,709,710,711,715,778 +0402_00400 10,11,12,15,19,20,144,146,147,179,180,256,257,258,284,285,286,287,300,309,333,334,341,345,346,352,353,356,357,358,359,366,371,372,373,374,377,378,381,385,386,387,388,391,393,394,397,400,401,404,407,417,419,421,431,432,435,436,438,441,442,443,444,446,447,448,450,453,454,465,471,473,483,491,492,496,503,507,517,521,522,524,525,528,529,531,536,539,540,541,546,547,550,553,556,557,565,571,577,578,579,580,583,585,586,593,596,598,600,601,604,608,609,614,618,619,629,634,635,638,641,642,644,656,657,658,661,665,666,669,678,679,680,681,683,684,685,686,689,690,692,693,696,697,698,699,703,704,705,708,709,710,711,713,759,822 +0402_00401 10,11,12,19,20,179,180,256,284,285,287,309,333,334,342,345,347,353,356,357,367,371,372,375,382,383,385,406,407,417,421,431,435,437,442,444,447,449,471,477,491,494,499,517,521,525,536,542,543,545,549,553,554,557,565,566,568,571,574,575,579,580,583,585,590,591,595,596,598,600,604,605,607,609,618,619,620,624,627,631,632,635,638,641,642,652,656,661,663,664,665,667,668,669,672,673,678,679,680,681,685,687,689,690,693,694,700,705,706,709,710,711,715,736,762,778,799,825 +0402_00402 10,11,15,16,19,179,181,182,256,257,284,285,286,287,300,333,334,345,346,352,353,356,357,359,366,371,372,373,374,375,377,385,388,391,393,394,397,404,417,419,421,431,435,436,440,442,443,444,446,447,448,450,452,454,465,471,473,483,491,492,494,496,503,507,517,521,522,524,525,529,531,536,539,540,541,546,547,550,553,554,556,557,565,571,577,578,579,580,581,583,585,586,593,594,596,598,600,601,604,608,609,614,619,624,625,629,634,635,641,647,657,658,661,665,666,669,672,673,674,678,679,684,685,696,709,710 +0402_00403 10,11,12,15,19,20,21,179,181,182,256,257,284,285,286,287,309,333,334,341,342,345,346,347,352,353,356,357,358,359,366,367,371,373,374,375,377,381,382,383,385,388,391,397,404,407,417,419,421,431,432,436,438,441,442,443,444,446,447,448,450,453,454,462,465,471,473,483,491,492,494,496,498,499,507,521,522,524,525,531,536,539,540,541,542,544,546,549,550,553,554,556,557,565,567,571,572,574,575,576,578,579,580,582,583,585,586,588,591,593,596,598,600,601,604,607,608,609,614,618,619,620,624,626,629,634,635,638,639,640,641,642,643,652,656,657,658,660,661,665,666,668,669,672,678,679,680,681,682,683,684,685,686,687,690,692,703,704,709,710,711,713 +0402_00404 10,11,12,15,19,20,179,180,181,182,186,256,257,258,284,285,286,287,300,309,333,334,341,342,345,352,353,356,357,358,359,371,372,377,378,381,382,383,385,386,387,388,391,393,394,397,400,401,404,407,417,419,421,431,432,433,435,438,441,442,443,444,447,450,453,454,462,465,471,473,483,491,494,495,496,503,507,517,521,524,525,528,531,536,537,539,540,546,547,549,550,553,554,556,557,565,567,571,574,575,577,578,579,580,581,583,585,586,593,596,598,600,601,603,604,608,609,614,618,619,620,624,625,629,634,635,638,641,642,644,656,657,658,660,661,665,666,668,669,672,673,674,678,679,680,681,684,685,687,688,689,690,693,697,699,700,705,709,710,711,759,822 +0402_00405 10,11,12,15,19,20,179,180,256,284,285,286,287,300,309,333,334,342,345,346,352,353,356,357,366,367,371,372,375,382,383,385,394,406,407,417,431,435,442,447,471,477,491,499,517,521,525,529,542,543,545,549,553,557,565,566,568,571,574,575,579,583,585,590,591,593,595,596,600,604,605,607,608,609,618,619,620,627,631,632,635,638,641,642,644,652,656,661,663,664,665,667,668,669,678,679,680,681,684,689,690,692,697,699,700,709,710,711,715,736,762,778,799,825 +0402_00406 10,11,12,15,19,20,179,180,256,284,285,286,287,300,309,333,341,342,345,352,353,356,371,372,375,377,378,382,383,385,391,393,394,407,417,421,435,438,440,442,444,447,450,452,465,471,491,496,499,503,517,521,525,542,543,546,547,549,550,553,557,565,571,574,575,579,583,585,586,591,593,596,600,601,604,607,608,609,614,618,619,620,629,634,635,638,641,642,644,646,652,656,657,658,661,665,666,668,669,678,679,680,681,683,684,690,722,785 +0402_00407 10,11,12,15,16,19,20,21,179,180,256,284,285,286,287,300,302,309,333,334,339,341,345,346,352,353,356,357,366,371,372,377,378,381,385,394,396,402,407,417,421,424,431,435,438,441,442,444,447,450,453,455,456,465,471,491,503,515,517,521,525,529,536,537,546,547,550,553,557,559,565,567,571,579,580,583,585,593,596,600,601,604,608,609,618,619,634,635,638,641,644,661,665,666,669,678,679,680,681,684,685,689,690,693,697,699,705,709,710,711,717,780 +0402_00408 10,11,12,15,19,20,21,34,144,146,147,179,180,256,257,258,284,285,286,287,300,309,333,334,341,342,345,346,352,353,356,357,358,359,366,371,372,373,374,377,378,382,383,385,386,387,388,391,393,394,397,400,401,404,409,417,419,431,432,435,436,438,442,443,446,447,448,450,454,459,460,462,465,471,473,483,491,492,496,498,499,503,507,517,521,522,524,525,528,529,531,539,540,541,542,543,544,546,547,549,550,553,556,557,565,567,571,574,575,577,578,579,583,585,586,593,596,600,601,604,607,608,609,614,619,620,629,634,635,638,639,641,642,644,652,653,656,657,658,660,661,665,666,669,678,679,680,681,684,689,690,697,699,709,710,711,759,822 +0402_00409 10,11,12,15,19,20,144,146,147,179,180,256,257,258,284,285,286,287,300,309,333,334,340,341,342,345,346,347,352,353,356,357,358,359,366,367,371,372,373,374,377,378,381,385,386,387,388,391,393,394,397,400,401,404,407,417,419,421,431,432,435,436,438,441,442,443,444,446,447,448,450,453,454,463,465,471,473,483,491,492,496,503,507,517,521,522,524,525,528,529,531,536,538,539,540,541,546,547,550,553,556,557,565,568,571,572,577,578,579,580,583,585,586,593,596,600,601,604,608,609,614,618,619,629,634,635,638,641,642,644,656,657,658,661,664,665,666,669,678,679,680,681,683,684,685,689,690,692,693,696,697,698,699,700,703,704,705,709,710,711,713,759,822 +0402_00410 10,11,12,15,16,19,20,144,146,147,179,180,256,257,258,284,285,286,287,300,309,333,334,339,341,345,346,352,353,356,357,358,359,366,371,372,373,374,377,378,381,385,386,387,388,391,393,394,397,400,401,404,407,417,419,421,431,432,435,436,438,441,442,443,444,446,447,448,450,453,454,465,471,473,483,491,492,496,503,507,517,521,522,524,525,528,529,531,536,537,539,540,541,546,547,550,553,556,557,565,567,571,577,578,579,580,583,585,586,593,596,600,601,604,608,609,614,618,619,629,634,635,638,641,644,657,658,661,665,666,669,678,679,680,681,684,685,689,690,692,693,696,697,698,699,700,703,705,709,710,711,713,759,822 +0402_00411 10,11,12,19,20,21,179,180,256,284,285,287,309,333,334,342,345,353,356,357,367,371,372,375,381,382,383,385,406,407,417,421,431,435,441,442,444,447,453,471,477,491,499,517,521,525,536,542,543,545,549,553,557,565,566,568,571,574,575,579,580,583,585,590,595,596,598,600,604,605,607,609,618,619,620,627,631,635,638,641,642,652,656,661,663,665,667,669,678,679,680,681,685,689,690,691,693,694,697,699,700,701,702,705,706,709,710,711,715,736,762,778,799,825 +0402_00412 10,11,12,15,16,19,20,144,146,147,284,285,286,287,300,309,333,339,341,345,346,352,353,366,375,376,381,391,393,394,407,421,441,444,452,453,529,536,541,561,570,580,583,593,612,614,618,637,638,644,646,647,655,680,681,684,685,689,690,693,697,699,705 +0402_00413 10,11,19,20,34,179,180,256,284,285,294,309,333,334,345,354,356,357,371,372,375,384,385,409,415,417,431,435,442,447,458,459,460,466,471,482,491,517,521,525,532,533,553,557,565,571,579,583,585,596,600,604,609,619,635,641,661,665,669,678,679,680,689,709,710,711,716,779 +0402_00414 10,11,15,16,17,19,20,144,146,147,179,181,182,256,257,258,259,284,285,286,287,300,333,341,352,353,356,358,359,360,366,374,375,376,377,378,379,380,382,385,387,388,389,390,391,392,393,394,397,398,400,401,404,417,419,421,432,438,439,440,442,443,444,448,450,451,452,454,465,473,483,485,486,488,489,492,494,495,496,500,505,507,520,522,524,528,531,536,537,539,541,546,548,550,554,556,561,570,573,581,586,594,597,602,603,612,614,622,625,629,637,646,647,648,651,655,658,674,675 +0402_00415 10,11,15,16,19,20,284,285,286,287,300,333,339,341,345,346,352,353,366,375,381,391,393,394,421,440,441,444,452,453,529,536,537,541,567,570,603,612,614,644,646,647,657,660 +0402_00416 10,11,12,15,16,19,20,144,146,147,179,180,256,257,258,284,285,286,287,300,309,333,334,339,341,345,346,352,353,356,357,358,359,366,371,372,373,374,377,378,381,385,386,387,388,391,393,394,397,400,401,404,407,417,419,421,431,432,435,436,438,441,442,443,444,446,447,448,450,453,454,465,471,473,483,491,492,496,503,507,517,521,522,524,525,528,529,531,536,537,539,540,541,546,547,550,553,556,557,565,567,571,577,578,579,580,583,585,586,593,596,600,601,604,608,609,614,618,619,629,634,635,638,641,644,657,658,661,665,666,669,678,679,680,681,684,685,689,690,692,693,696,697,698,699,700,703,705,709,710,711,713,759,822 +0402_00417 10,11,12,15,16,19,20,21,179,180,256,284,285,286,287,300,309,333,334,339,341,345,346,352,353,356,357,366,371,372,381,385,391,393,394,407,417,421,431,435,440,441,442,444,447,452,453,471,491,517,521,525,529,536,537,541,553,557,565,567,571,579,580,583,585,593,596,598,600,603,604,608,609,614,618,619,635,638,641,644,646,647,657,660,661,665,669,678,679,680,681,684,685,686,689,692,693,694,695,696,697,705,709,710,711 +0402_00418 10,11,12,15,19,20,179,180,256,284,285,286,287,300,309,333,334,345,346,352,353,356,357,366,371,372,381,385,391,393,394,407,417,421,431,435,440,441,442,444,447,452,453,471,491,517,521,525,529,536,537,541,553,557,565,567,571,579,580,583,585,593,596,598,600,603,604,608,609,614,619,635,641,644,646,647,657,660,661,665,669,678,679,680,684,685,689,693,697,705,709,710,711 +0402_00419 10,11,12,15,19,20,144,146,147,179,180,256,257,258,284,285,286,287,300,309,333,334,341,342,345,346,352,353,356,357,358,359,366,367,371,372,373,374,375,377,378,381,382,383,385,386,387,388,391,393,394,397,400,401,404,406,407,417,419,421,431,432,435,436,438,441,442,443,444,446,447,448,450,453,454,465,471,473,477,483,491,492,496,499,503,507,517,521,522,524,525,528,529,531,536,539,540,541,542,543,546,547,549,550,553,556,557,565,566,571,574,575,577,578,579,580,583,585,586,590,593,595,596,598,600,601,604,605,607,608,609,614,618,619,620,627,629,634,635,638,641,642,644,652,656,657,658,661,665,666,667,669,678,679,680,681,683,684,685,686,689,690,692,693,696,697,698,699,700,703,704,705,708,709,710,711,713,722,736,759,785,799,822 +0402_00420 10,11,12,15,19,20,284,285,286,287,300,309,333,334,336,339,341,345,346,352,353,366,375,381,391,393,394,407,421,440,441,444,452,453,529,536,537,541,567,580,583,593,603,614,618,638,644,646,647,657,660,681,685,709,710 +0402_00421 10,11,12,15,19,20,179,180,256,284,285,286,287,300,309,333,334,345,346,352,353,356,357,366,371,372,375,381,385,391,393,394,407,417,421,431,435,440,441,442,444,447,452,453,465,471,491,494,517,521,525,529,536,537,541,550,553,554,557,565,567,571,579,580,583,585,593,596,598,600,603,604,608,609,614,619,624,629,634,635,641,646,647,657,660,661,665,669,672,673,678,679,680,684,685,689,693,697,705,709,710,711,713,756,819 +0402_00422 10,11,15,16,17,19,20,144,146,147,179,181,182,256,257,258,259,284,285,286,287,300,333,341,352,353,356,358,359,360,366,374,375,376,377,378,379,380,382,385,387,388,389,390,391,392,393,394,397,398,400,401,404,417,419,421,432,438,439,440,442,443,444,448,450,451,452,454,465,473,483,485,486,488,489,492,494,495,496,500,505,507,520,522,524,528,529,531,536,537,539,541,546,548,550,554,556,561,570,573,581,586,594,597,602,603,612,614,622,625,629,637,646,647,648,651,655,658,674,675 +0402_00423 10,11,12,19,20,21,179,180,182,186,256,284,285,287,309,333,334,340,342,345,347,348,353,356,357,367,368,371,372,375,381,382,383,385,406,407,417,421,431,435,441,442,444,447,453,463,471,477,491,499,517,521,525,536,538,542,543,549,553,557,564,565,566,568,571,572,574,575,579,580,582,583,585,590,595,596,600,604,605,606,607,609,611,615,618,619,620,621,627,633,635,638,640,641,642,643,652,656,661,662,663,664,665,667,669,678,679,680,681,682,685,687,689,690,691,693,694,701,702,706,709,710,711,715,778 +0402_00424 10,11,12,19,20,179,180,256,284,285,287,333,334,345,347,353,356,357,367,371,372,375,381,385,406,417,421,431,435,441,442,444,447,453,471,491,517,521,525,549,553,557,565,571,574,575,579,583,585,595,596,600,604,605,609,615,619,620,635,638,641,642,656,661,665,667,669,678,679,680,681,689,690,699,709,710,711 +0402_00425 10,11,12,19,20,21,179,180,185,186,187,193,256,258,284,285,287,309,333,334,340,342,345,347,353,356,357,367,371,372,382,383,385,406,407,417,431,435,442,447,471,477,491,499,517,521,525,542,543,545,549,553,557,565,566,568,571,572,574,575,576,579,583,585,590,591,595,596,600,604,605,607,609,615,618,619,620,621,627,632,633,635,638,640,641,642,652,654,656,661,663,664,665,667,668,669,678,679,680,681,682,689,690,691,697,698,699,700,701,702,709,710,711,715,736,741,757,762,778,799,804,820,825 +0402_00426 10,11,12,19,20,21,179,180,256,284,285,287,309,333,334,342,345,353,356,357,367,371,372,375,381,382,383,385,406,407,417,421,431,435,441,442,444,447,453,471,477,491,494,499,517,521,525,536,542,543,549,553,554,557,565,566,571,574,575,576,579,580,582,583,585,590,591,595,596,598,600,604,605,607,609,618,619,620,624,626,627,635,638,640,641,642,643,652,656,661,665,667,668,669,672,673,678,679,680,681,682,685,687,689,690,693,699,700,705,709,710,711,720,736,757,783,799,820 +0402_00427 10,11,12,19,20,21,179,180,182,186,256,284,285,287,309,333,334,340,342,345,347,348,353,356,357,367,368,371,372,381,382,383,385,406,407,417,431,435,442,447,471,477,491,499,517,521,525,542,543,549,553,557,564,565,566,568,571,572,574,575,576,579,583,585,590,595,596,600,604,605,607,609,611,615,618,619,620,621,627,633,635,638,640,641,642,652,656,661,662,663,664,665,667,668,669,678,679,680,681,682,689,690,691,699,701,702,709,710,711,757,820 +0402_00428 10,11,19,20,21,179,180,256,284,285,287,309,333,334,342,345,353,356,357,371,372,381,382,383,385,407,417,421,431,435,441,442,444,447,453,471,491,494,499,517,521,525,536,542,543,549,553,554,557,565,571,574,575,576,579,580,582,583,585,591,596,598,600,604,607,609,618,619,620,624,626,635,638,640,641,642,643,652,654,656,661,665,668,669,672,678,679,680,681,685,689,690,691,693,699,702,705,709,710,711,741,757,804,820 +0402_00429 10,11,19,20,21,34,179,180,256,284,285,287,309,333,334,342,345,353,356,357,371,372,375,382,383,385,409,417,431,435,442,447,459,460,471,491,499,517,521,525,542,543,549,553,557,565,571,574,575,579,583,585,596,600,604,607,609,619,620,635,638,641,642,652,656,661,665,669,678,679,680,681,689,690,709,710,711,715,778 +0402_00430 10,11,19,20,179,180,256,284,285,287,309,333,334,342,345,347,353,356,357,367,371,372,382,383,385,407,417,431,435,442,447,471,491,499,517,521,525,542,543,549,553,557,565,571,572,574,575,579,583,585,591,596,600,604,607,609,618,619,620,635,638,641,642,652,656,661,665,668,669,678,679,680,681,682,689,690,699,700,709,710,711,736,799 +0402_00431 10,11,12,19,20,179,180,256,284,285,287,309,333,334,342,345,353,356,357,371,372,381,382,383,385,407,417,421,431,435,441,442,444,447,453,471,491,499,517,521,525,536,542,543,549,553,557,565,571,574,575,579,580,583,585,591,596,600,604,607,609,618,619,620,635,638,641,642,652,656,661,665,668,669,678,679,680,681,685,689,690,691,693,694,697,699,702,705,706,709,710,711,757,820 +0402_00432 10,11,19,20,179,180,256,284,285,287,309,333,342,345,353,356,371,372,382,383,385,407,417,435,442,447,471,491,499,517,521,525,542,543,545,549,553,557,565,568,571,574,575,579,583,585,591,596,600,604,607,609,618,619,620,632,635,638,641,642,652,656,661,664,665,668,669,678,679,680,681,690,762,825 +0402_00433 10,11,12,13,15,16,17,19,20,21,22,23,31,32,34,144,146,147,151,154,179,181,182,256,257,258,259,284,285,286,287,294,300,309,315,333,334,335,340,341,342,345,346,347,350,352,353,354,356,358,359,360,366,367,369,374,375,376,377,378,379,380,385,387,388,389,390,391,392,393,394,397,398,404,406,407,408,412,413,417,419,421,426,431,432,435,438,439,440,442,443,444,447,448,450,451,452,454,457,463,465,473,483,485,486,488,492,496,500,505,507,508,520,522,524,525,529,531,536,538,539,541,546,548,550,554,556,561,567,568,570,572,573,580,581,583,586,593,594,597,600,602,612,613,614,615,618,622,629,637,638,639,640,644,646,647,655,657,658,659,660,663,664,672,675,681,682,683,684,687,691,692,703,709,712 +0402_00434 10,11,12,13,15,16,19,20,21,144,146,147,179,180,256,284,285,286,287,300,309,333,334,339,341,345,346,352,353,356,357,366,371,372,381,385,391,392,393,394,407,417,421,431,435,440,441,442,444,447,452,453,471,491,517,521,525,529,536,537,541,553,557,565,567,570,571,579,580,583,585,593,596,600,603,604,609,612,614,618,619,635,638,641,644,646,647,657,660,661,665,669,678,679,680,681,684,685,689,690,692,693,696,697,699,700,703,705,709,710,711 +0402_00435 10,11,12,15,19,144,146,147,179,180,256,257,258,284,285,286,287,300,309,333,334,341,342,345,346,352,353,356,357,358,359,366,371,372,373,374,377,378,382,383,385,386,387,388,391,393,394,397,400,401,404,407,417,419,431,432,435,436,438,442,443,446,447,448,450,454,465,471,473,483,491,492,496,499,503,507,517,521,522,524,525,528,529,531,539,540,541,542,543,546,547,549,550,553,556,557,565,571,574,575,577,578,579,583,585,586,591,593,596,600,601,604,607,608,609,614,618,619,620,629,634,635,638,641,642,644,652,656,657,658,661,665,666,668,669,678,679,680,681,683,684,689,690,692,697,699,700,703,709,710,711,722,736,759,785,799,822 +0402_00436 10,11,12,15,19,20,179,180,256,284,285,286,287,300,309,333,334,339,341,345,346,352,353,356,357,366,371,372,375,381,385,391,393,394,407,417,421,431,435,440,441,442,444,447,452,453,471,491,517,521,525,529,536,537,541,553,557,565,567,571,579,580,583,585,593,596,600,603,604,608,609,614,618,619,635,638,641,644,646,647,657,660,661,665,669,678,679,680,681,684,685,689,690,693,697,699,705,709,710,711 +0402_00437 10,11,12,15,19,20,144,146,147,179,180,256,257,258,284,285,286,287,300,309,333,334,341,342,345,346,352,353,356,357,358,359,366,371,372,373,374,377,378,381,385,386,387,388,391,393,394,397,400,401,404,407,417,419,421,431,432,433,435,436,438,441,442,443,444,446,447,448,450,453,454,463,465,471,473,483,491,492,496,503,507,517,521,522,524,525,528,529,531,536,538,539,540,541,546,547,550,553,556,557,565,571,577,578,579,580,583,585,586,593,596,598,600,601,604,608,609,614,618,619,629,634,635,638,641,644,657,658,661,665,666,669,678,679,680,681,684,685,686,689,690,692,693,696,697,698,699,700,703,705,708,709,710,711,713,759,822 +0402_00438 10,11,12,15,16,19,20,144,146,147,179,180,256,257,258,284,285,286,287,300,309,333,334,339,341,345,346,352,353,356,357,358,359,366,371,372,373,374,375,377,378,381,385,386,387,388,391,393,394,397,400,401,404,407,417,419,421,431,432,435,436,438,440,441,442,443,444,446,447,448,450,452,453,454,465,471,473,483,491,492,496,503,507,517,521,522,524,525,528,529,531,536,537,539,540,541,546,547,550,553,556,557,565,567,571,577,578,579,580,583,585,586,593,596,600,601,603,604,608,609,614,618,619,629,634,635,638,641,644,646,647,657,658,660,661,665,666,669,678,679,680,681,684,685,689,690,692,693,696,697,698,699,700,703,705,709,710,711,713,759,822 +0402_00439 10,11,12,15,16,17,19,20,21,144,146,147,151,154,179,181,182,256,257,258,259,284,285,286,287,300,309,333,340,341,342,345,346,347,352,353,356,358,359,360,366,367,374,375,376,377,378,379,380,385,387,388,389,390,391,392,394,397,398,404,406,407,417,419,432,438,439,442,443,448,450,451,454,465,473,483,485,486,488,489,492,496,500,505,507,520,522,524,531,539,541,546,548,550,556,561,567,568,570,572,573,583,586,593,594,597,602,612,613,614,615,618,622,629,637,638,639,640,655,657,658,660,663,664,675,681,682,683,684,691,692,703 +0402_00440 10,11,12,15,19,144,146,147,179,183,256,257,284,285,286,287,300,333,334,341,342,345,346,352,353,356,357,358,359,366,371,372,373,374,377,385,388,391,393,394,397,400,401,404,417,419,421,431,432,433,435,436,438,442,443,444,446,447,448,450,454,465,471,473,483,491,492,494,496,503,507,517,521,522,524,525,528,529,531,536,539,540,541,546,547,550,553,554,556,557,565,571,577,578,579,580,581,583,585,586,593,596,598,601,604,608,609,614,624,625,629,634,635,641,644,657,658,661,665,666,669,672,673,674,678,679,680,684,685,686,689,693,696,697,705,708,709,710,711,822 +0402_00441 10,11,12,15,16,19,20,144,146,147,179,180,256,257,258,284,285,286,287,300,309,333,334,339,341,345,346,352,353,356,357,358,359,366,371,372,373,374,375,377,378,381,385,386,387,388,391,393,394,397,400,401,404,407,417,419,421,431,432,435,436,438,440,441,442,443,444,446,447,448,450,452,453,454,465,471,473,483,491,492,496,503,507,517,521,522,524,525,528,529,531,536,537,539,540,541,546,547,550,553,556,557,565,567,571,577,578,579,580,583,585,586,593,596,600,601,603,604,608,609,614,618,619,629,634,635,638,641,644,646,647,657,658,660,661,665,666,669,678,679,680,681,684,685,689,690,692,693,696,697,698,699,700,703,705,709,710,711,713,759,822 +0402_00442 10,11,12,19,20,179,180,256,284,285,287,309,333,334,342,345,353,356,357,371,372,375,382,383,385,407,417,421,431,433,435,442,444,447,471,491,494,499,517,521,525,536,542,543,549,553,554,557,565,571,574,575,576,579,580,582,583,585,591,596,598,600,604,607,609,618,619,620,624,626,635,638,640,641,642,643,652,654,656,661,665,668,669,672,673,678,679,680,681,685,689,690,691,693,694,697,699,702,705,706,709,710,711,715,741,757,778,804,820 +0402_00443 10,11,12,19,20,179,180,256,284,285,287,309,333,342,345,353,356,371,372,375,381,382,383,385,406,407,417,421,435,441,442,444,447,453,471,477,491,499,517,521,525,542,543,549,553,557,565,566,571,574,575,576,579,583,585,590,591,595,596,600,604,605,607,609,615,618,619,620,621,623,627,633,635,638,640,641,642,652,654,656,661,665,667,668,669,678,679,680,681,690,691,701,702,741,804 +0402_00444 10,11,19,20,284,285,287,309,333,334,336,345,353,375,381,407,421,441,444,453,536,580,583,618,638,681,685,709,710 +0402_00445 10,11,12,15,16,17,19,20,34,35,144,146,147,256,257,284,285,286,294,300,306,333,341,345,350,352,354,356,358,359,369,371,376,377,380,384,388,391,394,397,404,413,417,419,422,432,438,439,442,443,447,450,451,454,460,473,474,475,476,481,483,485,488,490,496,501,503,507,508,509,532,534,539,540,547,561,587,600,644,655,659,675 +0402_00446 10,11,12,15,19,20,179,180,181,182,186,256,257,258,284,285,286,287,309,333,334,341,345,352,353,356,357,358,359,371,372,377,378,381,385,386,387,388,391,397,404,407,417,419,421,431,432,435,438,441,442,443,444,447,450,453,454,462,465,471,473,483,491,494,495,496,503,507,517,521,524,525,531,536,537,539,540,546,547,549,550,553,554,556,557,565,567,571,574,575,577,578,579,580,583,585,586,593,596,598,600,601,603,604,608,609,614,618,619,620,624,629,634,635,638,641,642,656,657,658,660,661,665,666,668,669,672,673,678,679,680,681,684,685,689,690,693,697,699,700,705,709,710,711,759,822 +0402_00447 10,11,12,15,19,179,180,256,284,285,286,287,300,309,333,334,340,342,345,346,347,352,353,356,357,366,367,371,372,385,394,407,417,431,435,442,447,471,491,517,521,525,529,549,553,557,565,567,571,572,574,575,579,583,585,593,596,600,604,608,609,618,619,620,635,638,641,642,644,656,661,665,668,669,678,679,680,681,684,689,690,697,699,709,710,711 +0402_00448 10,11,12,15,16,19,20,144,146,147,179,180,256,257,258,284,285,286,287,300,309,333,334,341,342,345,346,352,353,356,357,358,359,366,371,372,373,374,375,377,378,382,383,385,386,387,388,391,393,394,397,400,401,404,407,417,419,421,431,432,435,436,438,440,442,443,444,446,447,448,450,452,454,465,471,473,483,491,492,496,499,503,507,517,521,522,524,525,528,529,531,539,540,541,542,543,546,547,549,550,553,556,557,565,571,574,575,577,578,579,583,585,586,591,593,596,600,601,604,607,608,609,614,618,619,620,629,634,635,638,641,642,644,646,647,652,656,657,658,661,665,666,668,669,678,679,680,681,683,684,689,690,692,697,698,699,700,703,709,710,711,713,722,736,759,785,799,822 +0402_00449 10,11,15,19,20,179,180,256,284,285,286,287,300,309,333,334,342,345,352,353,356,357,371,372,382,383,385,394,407,417,421,431,435,440,442,444,447,452,465,471,491,494,499,517,521,525,536,542,543,549,550,553,554,557,565,571,574,575,579,580,582,583,585,591,593,596,598,600,604,607,608,609,618,619,620,624,626,634,635,638,639,641,642,643,652,656,661,665,668,669,672,673,678,679,680,681,684,685,689,690,693,699,705,709,710,711,757,820 +0402_00450 10,11,12,15,19,20,144,146,147,179,180,256,257,258,284,285,286,287,300,309,333,334,341,345,346,352,353,356,357,358,359,366,371,372,373,374,377,378,381,385,386,387,388,391,393,394,397,400,401,404,407,417,419,421,431,432,435,436,438,441,442,443,444,446,447,448,450,453,454,465,471,473,483,491,492,496,503,507,517,521,522,524,525,528,529,531,536,539,540,541,546,547,550,553,556,557,565,571,577,578,579,580,583,585,586,593,596,600,601,604,608,609,614,618,619,629,634,635,638,641,644,657,658,661,665,666,669,678,679,680,681,684,685,689,690,692,693,696,697,698,699,700,703,705,709,710,711,713,759,822 +0402_00451 10,11,12,13,19,20,21,22,179,180,186,187,256,258,284,285,287,309,333,334,340,342,345,347,353,356,357,367,371,372,381,382,383,385,406,407,417,421,431,435,441,442,444,447,453,463,471,491,499,517,521,525,536,538,542,543,545,549,553,554,557,565,568,571,574,575,579,580,583,585,591,595,596,600,604,606,607,609,615,618,619,620,632,635,638,641,642,652,656,661,663,664,665,667,668,669,672,673,678,679,680,681,685,689,690,691,693,697,699,700,701,702,705,709,710,711,715,736,762,778,799,825 +0402_00452 10,11,12,19,20,179,180,256,284,285,287,309,333,334,345,353,356,357,371,372,381,385,407,417,421,431,435,441,442,444,447,453,471,491,517,521,525,553,554,557,565,571,574,579,583,585,596,600,604,609,619,620,635,641,661,665,668,669,672,673,678,679,680,689,709,710,711 +0402_00453 10,11,12,15,16,19,20,144,146,147,179,180,256,257,258,284,285,286,287,300,309,333,334,339,341,345,346,352,353,356,357,358,359,366,371,372,373,374,375,377,378,381,385,386,387,388,391,393,394,397,400,401,404,407,417,419,421,431,432,435,436,438,440,441,442,443,444,446,447,448,450,452,453,454,465,471,473,483,491,492,496,503,507,517,521,522,524,525,528,529,531,536,537,539,540,541,546,547,550,553,556,557,565,567,571,577,578,579,580,583,585,586,593,596,598,600,601,603,604,608,609,614,618,619,629,634,635,641,644,646,647,657,658,660,661,665,666,669,678,679,680,684,685,686,689,693,696,697,698,705,708,709,710,711,713,759,822 +0402_00454 10,11,12,19,20,179,180,256,284,285,287,309,333,334,345,353,356,357,371,372,381,385,407,417,421,431,435,441,442,444,447,453,471,491,517,521,525,553,554,557,565,571,574,579,583,585,596,600,604,609,619,620,635,641,661,665,668,669,672,673,678,679,680,689,709,710,711 +0402_00455 10,11,12,19,20,21,179,180,185,186,187,193,256,258,284,285,287,309,333,334,340,342,345,347,353,356,357,367,371,372,382,383,385,406,407,417,431,435,442,447,471,477,491,499,517,521,525,542,543,545,549,553,557,565,566,568,571,572,574,575,576,579,583,585,590,591,595,596,600,604,605,607,609,615,618,619,620,621,627,632,633,635,638,640,641,642,652,654,656,661,663,664,665,667,668,669,678,679,680,681,682,689,690,691,697,698,699,700,701,702,709,710,711,715,736,741,757,762,778,799,804,820,825 +0402_00456 10,11,15,16,17,34,144,146,147,179,181,182,256,257,258,259,284,285,286,294,300,333,341,352,354,356,358,359,360,366,369,374,375,376,377,378,379,380,384,385,387,388,389,390,391,393,394,397,400,401,404,413,417,419,432,438,439,442,443,448,450,451,454,465,473,474,476,483,485,486,488,489,490,492,496,500,501,505,507,508,520,522,524,528,529,531,532,534,539,541,546,548,550,556,561,570,573,586,587,594,597,602,612,614,622,629,630,637,655,658,675 +0402_00457 10,11,12,15,19,20,284,285,286,287,300,309,333,345,346,352,353,366,375,381,391,393,394,407,421,440,441,444,452,453,529,536,537,541,567,580,583,593,603,614,644,646,647,657,660,680,684,685,693 +0402_00458 10,11,12,19,20,21,22,179,180,182,186,187,193,256,257,258,260,284,285,287,309,333,334,342,345,353,356,357,371,372,382,383,385,386,406,407,410,417,421,431,433,435,442,444,447,463,471,477,491,494,499,521,525,536,538,542,543,545,549,553,554,557,565,566,568,571,574,575,576,579,580,582,583,585,589,590,591,595,596,598,600,604,605,607,609,615,618,619,620,621,624,626,627,631,632,633,635,638,640,641,642,643,652,654,656,661,663,664,665,667,668,669,672,673,678,679,680,681,682,685,687,689,690,691,693,694,697,698,699,700,701,702,705,706,709,710,711,715,736,741,757,762,778,799,804,820,825 +0402_00459 10,11,12,15,19,20,179,180,256,284,285,286,287,300,309,333,334,345,346,352,353,356,357,366,371,372,381,385,391,393,394,407,417,421,431,435,440,441,442,444,447,452,453,471,491,517,521,525,529,536,537,541,553,557,565,567,571,579,580,583,585,593,596,600,603,604,609,614,619,635,641,644,646,647,657,660,661,665,669,678,679,680,684,685,689,693,697,705,709,710,711 +0402_00460 10,11,12,15,19,20,179,180,256,284,285,286,287,300,309,333,334,337,340,341,342,345,346,347,352,353,356,357,366,367,371,372,375,382,383,385,391,393,394,407,417,431,435,442,447,471,491,499,517,521,525,529,541,542,543,549,553,557,565,567,571,572,574,575,576,579,583,585,591,593,596,600,604,607,608,609,614,618,619,620,635,638,640,641,642,644,652,656,657,660,661,665,668,669,678,679,680,681,684,689,690,691,697,698,699,702,709,710,711,715,735,757,778,798,820 +0402_00461 10,11,12,19,20,179,180,256,284,285,287,309,333,334,342,345,353,356,357,371,372,375,381,382,383,385,407,417,421,431,435,441,442,444,447,453,471,491,494,499,517,521,525,536,542,549,553,554,557,565,571,574,575,576,579,580,582,583,585,591,596,598,600,604,607,609,618,619,620,624,626,635,638,640,641,642,643,652,656,661,665,668,669,672,673,678,679,680,681,685,689,690,693,698,699,705,709,710,711,735,757,798,820 +0402_00462 10,11,15,19,20,144,146,147,284,285,286,287,300,333,334,335,345,352,353,375,391,393,394,421,440,444,452,536,580,583,593,614,644,646,651,657,684,685,686,688,709,711,712 +0402_00463 10,11,12,15,16,19,144,146,147,179,180,256,257,258,284,285,286,287,300,333,334,339,341,345,346,352,353,356,357,358,359,366,371,372,373,374,377,378,385,386,387,388,391,393,394,397,400,401,404,417,419,421,431,432,435,436,438,440,442,443,444,446,447,448,450,452,454,465,471,473,483,491,492,496,503,507,517,521,522,524,525,528,529,531,536,537,539,540,541,546,547,550,553,556,557,565,570,571,577,578,579,580,583,585,586,593,596,600,601,604,608,609,614,619,629,634,635,641,644,657,658,661,665,666,669,678,679,680,684,685,689,693,696,697,698,705,709,710,711,713,759,822 +0402_00464 10,11,12,15,19,20,179,180,256,284,285,286,287,300,309,333,334,345,346,352,353,356,357,366,371,372,381,385,391,393,394,407,417,421,431,435,440,441,442,444,447,452,453,465,471,491,517,521,525,529,537,541,553,554,557,565,567,571,579,583,585,596,600,603,604,609,619,635,641,644,646,647,657,660,661,665,669,672,673,678,679,680,689,709,710,711 +0402_00465 10,11,12,13,19,20,21,22,179,180,182,186,187,193,256,258,284,285,287,309,333,334,340,342,345,347,348,353,356,357,367,368,371,372,381,382,383,385,406,407,417,421,431,433,435,442,444,447,471,477,491,494,499,517,521,525,536,542,543,549,553,554,557,564,565,566,568,571,572,574,575,576,579,580,582,583,585,590,591,595,596,598,600,604,605,607,609,611,615,618,619,620,621,624,626,627,633,635,638,640,641,642,643,652,654,656,661,662,663,664,665,667,668,669,672,678,679,680,681,682,685,689,690,691,693,694,697,698,699,701,702,705,706,709,710,711,715,741,757,778,804,820 +0402_00466 10,11,12,15,16,17,19,20,34,144,146,147,151,154,179,181,182,256,257,258,259,284,285,286,287,294,300,309,333,340,341,342,345,346,347,350,352,353,354,356,358,359,360,366,367,369,374,375,376,377,378,379,380,385,387,388,389,390,391,392,394,397,398,404,406,407,413,417,419,432,438,439,442,443,448,450,451,454,465,473,483,485,486,488,492,496,500,505,507,508,520,522,524,531,539,541,546,548,550,556,561,567,568,570,572,573,583,586,587,593,594,597,602,612,613,614,615,618,622,629,637,638,639,640,655,657,658,660,663,664,675,681,683,684 +0402_00467 10,11,12,19,20,179,180,256,284,285,287,309,333,334,342,345,353,356,357,371,372,375,381,382,383,385,407,417,421,431,435,441,442,444,447,453,471,491,494,499,517,521,525,536,542,543,549,553,554,557,565,571,574,575,579,580,583,585,591,596,598,600,604,607,609,618,619,620,624,635,638,641,642,652,656,661,665,668,669,672,673,678,679,680,681,685,689,690,691,693,694,698,699,702,705,706,709,710,711,715,735,757,778,798,820 +0402_00468 10,11,19,20,179,180,256,284,285,287,309,333,334,342,345,347,353,356,357,367,371,372,382,383,385,407,417,421,431,435,437,442,444,447,449,471,491,494,499,517,521,525,536,542,543,549,553,554,557,565,571,574,575,579,580,583,585,591,596,598,600,604,607,609,618,619,620,624,635,638,641,642,652,656,661,665,668,669,672,673,678,679,680,681,685,687,689,690,693,700,705,709,710,711,736,799 +0402_00469 10,11,12,15,16,19,20,179,180,256,284,285,286,287,300,309,333,334,339,340,341,342,345,346,347,352,353,356,357,366,367,371,372,375,382,383,385,391,393,394,406,407,417,421,431,435,440,442,444,447,452,471,477,491,499,517,521,525,529,536,541,542,543,549,553,557,565,566,567,568,571,572,574,575,579,580,583,585,590,593,595,596,598,600,604,605,607,608,609,614,615,619,620,621,627,633,635,638,639,641,642,644,652,656,657,660,661,663,664,665,667,669,678,679,680,681,684,685,689,690,693,697,705,709,710,711,715,778 +0402_00470 10,11,12,13,15,16,17,19,20,21,179,180,184,185,186,191,192,193,256,284,285,286,287,300,309,333,334,340,341,342,345,346,347,352,353,356,357,358,359,360,366,367,371,372,375,376,377,378,380,382,385,387,388,390,391,392,393,394,397,398,400,401,404,407,417,419,421,431,432,435,438,439,440,442,443,444,447,450,451,452,454,465,471,473,483,485,486,488,489,491,495,496,500,503,505,507,520,521,522,524,525,528,531,536,537,539,540,541,546,547,548,550,553,556,557,561,565,567,568,570,571,572,573,577,578,579,581,583,585,586,593,594,596,597,600,601,603,604,608,609,612,614,618,619,629,634,635,637,638,639,640,641,646,648,651,655,657,658,660,661,664,665,666,669,675,678,679,680,681,682,683,684,689,692,697,703,709,710,711,713,717,738,756,771,780,801,819,834 +0402_00471 10,11,12,15,16,19,144,146,147,179,180,256,257,258,284,285,286,287,300,333,334,341,345,346,352,353,356,357,358,359,366,371,372,373,374,377,378,385,386,387,388,391,393,394,397,400,401,404,417,419,421,431,432,435,436,438,440,442,443,444,446,447,448,450,452,454,465,471,473,483,491,492,496,503,507,517,521,522,524,525,528,529,531,536,539,540,541,546,547,550,553,556,557,565,571,577,578,579,580,583,585,586,593,596,598,600,601,604,608,609,614,619,629,634,635,641,644,657,658,661,665,666,669,678,679,680,684,685,686,689,693,696,697,698,705,708,709,710,711,713,759,822 +0402_00472 10,11,12,15,16,17,34,144,146,147,256,257,284,285,286,294,300,333,341,345,346,350,352,354,356,358,359,366,369,374,375,376,377,380,388,390,391,393,394,397,400,401,404,413,417,419,420,432,438,442,443,448,450,451,454,473,483,485,486,488,489,492,496,500,505,507,508,520,522,524,525,528,529,539,540,541,546,548,561,570,573,586,587,597,612,614,637,644,655,658,659,675 +0402_00473 10,11,12,13,14,15,16,17,19,20,21,22,144,146,147,149,150,151,153,154,156,157,158,165,256,257,258,259,260,261,284,285,286,287,300,309,333,334,341,345,352,353,356,357,358,359,371,372,375,377,378,381,385,387,388,391,393,394,397,400,401,404,407,417,419,421,431,432,435,438,441,442,443,444,447,450,453,454,465,471,473,483,491,496,503,507,521,524,525,528,531,536,539,540,546,547,550,553,556,557,565,571,578,579,580,583,585,586,593,594,596,601,602,604,608,609,614,618,619,622,629,634,635,638,641,644,657,658,661,665,666,669,678,679,680,681,684,685,689,690,692,693,696,697,698,699,700,703,704,705,708,709,710,711,713 +0402_00474 10,11,12,15,16,19,144,146,147,179,180,256,257,258,284,285,286,287,300,333,334,341,342,345,346,352,353,356,357,358,359,366,367,371,372,373,374,375,377,378,382,383,385,386,387,388,391,393,394,397,400,401,404,406,417,419,431,432,435,436,438,442,443,446,447,448,450,454,465,471,473,477,483,491,492,496,499,503,507,517,521,522,524,525,528,529,531,539,540,541,542,543,546,547,549,550,553,556,557,565,566,571,574,575,577,578,579,583,585,586,590,593,595,596,600,601,604,605,607,608,609,614,619,620,627,629,634,635,638,641,642,644,652,656,657,658,661,665,666,667,669,678,679,680,681,683,684,689,690,692,697,698,699,700,703,709,710,711,713,722,736,759,785,799,822 +0402_00475 10,11,12,15,19,20,144,146,147,179,180,256,257,258,284,285,286,287,300,309,333,334,341,345,346,352,353,356,357,358,359,366,371,372,373,374,377,378,381,385,386,387,388,391,393,394,397,400,401,404,407,417,419,421,431,432,435,436,438,441,442,443,444,446,447,448,450,453,454,465,471,473,483,491,492,496,503,507,517,521,522,524,525,528,529,531,536,539,540,541,546,547,550,553,556,557,565,571,577,578,579,580,583,585,586,593,596,600,601,604,608,609,614,618,619,629,634,635,638,641,644,657,658,661,665,666,669,678,679,680,681,684,685,689,690,693,697,698,699,700,705,709,710,711,713,759,822 +0402_00476 10,11,12,15,16,19,20,21,179,180,256,284,285,286,287,300,309,333,334,339,341,345,346,352,353,356,357,366,367,371,372,375,381,385,391,393,394,406,407,417,421,431,435,440,441,442,444,447,452,453,471,491,517,521,525,529,536,537,541,553,557,565,567,570,571,579,580,581,583,585,593,596,600,603,604,608,609,612,614,616,618,619,635,638,639,641,644,646,647,657,660,661,665,669,678,679,680,681,683,684,685,686,687,688,689,690,693,697,699,705,709,710,711 +0402_00477 10,11,12,15,16,144,146,147,179,180,256,257,258,284,285,286,300,333,334,341,345,346,352,356,357,358,359,366,371,372,373,374,377,378,385,386,387,388,391,393,394,397,400,401,404,417,419,431,432,435,436,438,442,443,446,447,448,450,454,465,471,473,483,491,492,496,503,507,517,521,522,524,525,528,529,531,539,540,541,546,547,550,553,556,557,565,571,577,578,579,583,585,586,593,596,600,601,604,608,609,614,619,629,634,635,641,644,657,658,661,665,666,669,678,679,680,684,689,697,698,709,710,711,713,759,822 +0402_00478 10,11,12,13,15,16,19,20,21,34,130,132,133,144,146,147,179,180,256,284,285,286,287,294,300,309,333,334,339,341,345,346,350,352,353,354,356,357,366,369,371,372,375,381,385,391,392,393,394,407,413,417,421,431,435,440,441,442,444,447,452,453,465,471,490,491,508,517,521,525,529,536,537,541,550,553,557,565,567,570,571,579,580,581,583,585,587,593,596,598,600,603,604,608,609,612,614,618,619,634,635,638,641,644,646,647,657,659,660,661,665,669,678,679,680,684,685,689,693,697,705,709,710,711 +0402_00479 10,11,12,19,20,179,180,256,284,285,287,309,333,334,336,345,353,356,357,371,372,375,381,385,407,417,421,431,435,441,442,444,447,453,471,491,517,521,525,536,553,557,565,571,579,580,583,585,596,598,600,604,609,618,619,635,638,641,642,656,661,665,669,678,679,680,681,685,689,690,693,697,698,699,705,709,710,711,713 +0402_00480 10,11,12,15,19,179,180,256,284,285,286,287,300,333,334,345,346,352,356,357,366,367,371,372,385,391,393,394,417,421,431,435,442,447,449,452,465,471,491,517,521,525,529,541,550,553,557,565,571,579,583,585,593,596,600,604,608,609,614,619,629,634,635,641,646,647,661,665,669,678,679,680,684,689,709,710,711 +0402_00481 10,11,12,15,16,19,179,180,256,284,285,286,287,300,333,334,341,345,346,352,353,356,357,366,371,372,375,377,378,385,391,392,393,394,417,421,431,435,438,440,442,444,447,450,452,465,471,491,494,503,517,521,525,529,536,541,546,547,550,553,554,557,565,570,571,579,580,583,585,593,596,598,600,601,604,608,609,612,614,619,624,629,634,635,641,644,646,647,657,661,665,666,669,672,673,678,679,680,684,685,689,693,696,705,708,709,710,711,717,780 +0402_00482 10,11,12,15,16,144,146,147,179,180,256,257,258,284,285,286,300,333,334,341,345,346,352,356,357,358,359,366,371,372,373,374,375,377,378,385,386,387,388,391,393,394,397,400,401,404,417,419,431,432,435,436,438,442,443,446,447,448,450,454,465,471,473,483,491,492,496,503,507,517,521,522,524,525,528,529,531,539,540,541,546,547,550,553,556,557,565,571,577,578,579,583,585,586,593,596,600,601,604,608,609,614,619,629,634,635,641,644,657,658,661,665,666,669,678,679,680,684,689,697,698,709,710,711,713,759,822 +0402_00483 10,11,12,15,16,17,19,20,34,35,144,146,147,256,257,284,285,286,294,300,302,333,341,345,346,350,352,354,356,358,359,366,369,371,375,376,377,384,388,391,392,393,394,396,397,402,404,413,417,419,422,424,432,438,442,443,446,447,450,454,455,456,473,474,475,476,481,483,490,496,501,503,507,508,509,529,532,534,540,541,547,561,570,587,600,612,637,644,655,657,659 +0402_00484 10,11,12,19,20,179,180,256,284,285,287,309,333,334,345,353,356,357,371,372,381,385,407,417,421,431,435,441,442,444,447,453,471,491,517,521,525,536,553,557,565,571,579,580,583,585,596,600,604,609,618,619,635,638,641,661,665,669,678,679,680,681,685,689,690,693,697,699,700,705,709,710,711 +0402_00485 10,11,19,20,179,180,256,284,285,287,309,333,334,342,345,353,356,357,371,372,375,382,383,385,407,417,431,435,442,447,471,491,499,517,521,525,542,543,545,549,553,557,565,568,571,574,575,579,583,585,591,596,600,604,607,609,618,619,620,632,635,638,641,642,652,656,661,664,665,668,669,678,679,680,681,689,690,700,709,710,711,715,736,762,778,799,825 +0402_00486 10,11,12,15,19,179,180,256,284,285,286,287,309,333,334,342,345,346,352,353,356,357,366,371,372,375,382,383,385,391,392,407,417,431,435,442,447,471,491,499,517,521,525,541,542,543,549,553,557,565,571,574,575,579,583,585,591,593,596,600,604,607,608,609,614,618,619,620,635,638,641,642,652,656,661,665,668,669,678,679,680,681,684,689,690,697,709,710,711,715,778 +0402_00487 10,11,12,19,20,34,35,144,147,284,285,287,294,309,333,345,350,353,354,369,381,407,421,441,444,453,536,580,583,618,638,680,681,685,689,690,693,697,699,705 +0402_00488 10,11,12,19,20,284,285,287,309,333,345,347,353,367,381,407,421,441,444,453,536,572,580,583,618,638,680,681,685,689,690,693,697,699,705 +0402_00489 10,11,12,15,19,20,179,180,256,284,285,286,287,300,309,333,334,339,340,341,342,345,346,347,352,353,356,357,366,367,371,372,375,382,383,385,394,406,407,417,431,435,442,447,471,477,491,499,517,521,525,529,542,543,549,553,557,565,566,567,571,572,574,575,576,579,583,585,590,593,595,596,600,604,605,607,608,609,618,619,620,627,635,638,640,641,642,644,652,656,661,665,667,668,669,678,679,680,681,682,683,684,689,690,692,697,699,700,704,709,710,711,720,736,757,783,799,820 +0402_00490 10,11,19,20,179,180,256,284,285,287,309,333,334,342,345,353,356,357,371,372,375,382,383,385,407,417,431,435,442,447,471,491,499,517,521,525,542,543,545,549,553,557,565,568,571,574,575,579,583,585,591,596,600,604,607,609,618,619,620,632,635,638,641,642,652,656,661,664,665,668,669,678,679,680,681,689,690,699,700,709,710,711,736,757,762,799,820,825 +0402_00491 10,11,19,20,284,285,287,309,333,345,353,375,381,407,421,441,444,453,536,580,583,618,638,680,681,685,689,690,693,699,705 +0402_00492 10,11,12,19,20,284,285,287,309,333,340,342,345,347,353,367,375,381,407,421,441,444,453,463,536,538,568,572,580,583,618,638,664,680,681,685,689,690,693,697,699,705 +0402_00493 10,11,12,19,20,179,180,256,284,285,287,309,333,334,342,345,353,356,357,367,371,372,375,381,382,383,385,406,407,417,421,431,435,441,442,444,447,453,471,491,499,517,521,525,536,542,543,549,553,557,565,571,574,575,579,580,583,585,591,596,598,600,604,607,609,618,619,620,635,638,641,642,652,656,661,665,668,669,678,679,680,681,685,689,690,693,697,699,705,709,710,711,715,778 +0402_00494 10,11,12,19,20,21,179,180,256,284,285,287,309,333,334,342,345,353,356,357,367,371,372,375,381,382,383,385,406,407,417,421,431,435,441,442,444,447,453,471,477,491,494,499,517,521,525,536,542,543,545,549,553,554,557,565,566,568,571,574,575,579,580,583,585,590,591,595,596,598,600,604,605,607,609,618,619,620,624,627,631,632,635,638,641,642,652,656,661,663,664,665,667,668,669,672,673,678,679,680,681,682,685,687,689,690,691,693,694,699,700,701,702,705,706,709,710,711,715,736,762,778,799,825 +0402_00495 10,11,12,15,19,179,180,181,182,186,256,257,258,284,285,286,287,309,333,334,341,342,345,346,352,353,356,357,358,359,366,371,372,373,374,377,378,382,383,385,386,387,388,391,397,404,407,417,419,431,432,435,436,438,442,443,446,447,448,450,454,462,465,471,473,483,491,492,496,498,499,503,507,517,521,522,524,525,531,539,540,541,542,543,544,546,547,549,550,553,556,557,565,567,571,574,575,577,578,579,583,585,586,588,591,593,596,600,601,604,607,608,609,614,618,619,620,629,634,635,638,641,642,652,656,657,658,660,661,665,666,668,669,678,679,680,681,684,689,690,697,699,700,709,710,711,736,759,764,799,822,827 +0402_00496 10,11,12,15,16,19,20,144,146,147,179,180,256,257,258,284,285,286,287,300,333,334,341,342,345,346,352,353,356,357,358,359,366,367,371,372,373,374,375,377,378,382,383,385,386,387,388,391,393,394,397,400,401,404,406,417,419,421,431,432,435,436,438,440,442,443,444,446,447,448,450,452,454,465,471,473,477,483,491,492,496,499,503,507,517,521,522,524,525,528,529,531,539,540,541,542,543,546,547,549,550,553,556,557,565,566,571,574,575,577,578,579,583,585,586,590,593,595,596,600,601,604,605,607,608,609,614,619,620,627,629,634,635,638,641,642,644,646,647,652,656,657,658,661,665,666,667,669,678,679,680,681,683,684,689,690,692,697,698,699,700,703,709,710,711,713,722,736,759,785,799,822 +0402_00497 10,11,12,15,19,144,146,147,179,180,256,257,258,284,285,286,287,300,333,334,341,345,346,347,352,353,356,357,358,359,366,367,371,372,373,374,377,378,385,386,387,388,391,393,394,397,400,401,404,417,419,421,431,432,435,436,437,438,442,443,444,446,447,448,449,450,454,465,471,473,483,491,492,494,496,503,507,517,521,522,524,525,528,529,531,536,539,540,541,546,547,550,553,554,556,557,565,571,577,578,579,580,581,583,585,586,593,596,598,600,601,604,608,609,614,619,624,625,629,634,635,641,644,657,658,661,665,666,669,672,673,674,678,679,680,684,685,686,689,693,697,698,705,709,710,711,713,759,822 +0402_00498 10,11,12,19,20,179,180,256,284,285,287,309,333,342,345,353,356,367,371,372,375,382,383,385,406,407,417,435,442,447,471,477,491,499,521,525,542,543,549,553,557,565,566,571,574,575,576,579,583,585,590,591,595,596,600,604,605,607,609,618,619,620,627,635,638,640,641,642,652,654,656,661,665,667,668,669,678,679,680,681,690,691,701,702,741,804 +0402_00499 10,11,12,19,20,284,285,287,309,333,334,336,345,353,375,381,407,421,441,444,453,536,580,583,618,638,680,681,685,689,709,710,711 +0402_00500 10,11,12,19,20,179,180,186,187,256,258,284,285,287,309,333,334,342,345,353,356,357,371,372,382,383,385,407,417,431,435,442,447,471,491,499,517,521,525,542,543,549,553,557,565,571,574,575,576,579,583,585,591,596,600,604,607,609,618,619,620,635,638,640,641,642,652,654,656,661,665,668,669,678,679,680,681,689,690,691,700,702,709,710,711,715,736,741,778,799,804 +0402_00501 10,11,12,15,16,17,19,20,34,144,147,256,257,284,285,286,287,294,300,302,333,342,345,346,350,352,353,354,356,366,369,371,372,375,376,382,385,391,392,393,394,396,402,406,410,413,417,421,424,433,435,442,444,446,447,450,455,456,465,471,477,491,494,499,503,508,517,521,525,529,536,537,541,542,543,549,550,553,554,557,561,565,566,567,571,574,575,579,580,583,585,587,590,593,595,596,598,600,603,604,605,607,608,609,614,615,616,620,621,624,627,629,633,634,635,637,638,641,642,644,652,655,656,659,660,661,665,667,669,672,673,678,679,680,681,684,685,692,696,703 +0402_00502 10,11,12,15,16,19,20,21,34,144,146,147,179,180,256,284,285,286,287,294,300,306,333,334,339,341,342,345,346,352,353,354,356,357,366,367,371,372,375,382,383,384,385,391,392,393,394,406,415,417,421,431,435,440,442,444,447,452,458,460,465,466,471,477,484,491,494,499,517,521,525,529,532,533,536,541,542,543,549,550,553,554,557,565,566,570,571,574,575,579,580,582,583,585,590,593,595,596,598,600,604,605,607,608,609,612,614,619,620,624,626,627,629,634,635,638,639,641,642,643,644,646,647,652,656,657,661,665,667,669,672,673,678,679,680,681,684,685,689,690,693,699,705,709,710,711,721,737,757,784,800,820 +0402_00503 10,11,12,19,20,179,180,186,187,256,258,284,285,287,309,333,334,342,345,353,356,357,371,372,381,382,383,385,386,407,417,421,431,435,441,442,444,447,453,471,491,494,499,517,521,525,536,542,549,553,554,557,565,571,574,575,576,579,580,582,583,585,591,596,598,600,604,607,609,618,619,620,624,626,635,638,640,641,642,643,652,656,661,665,668,669,672,673,678,679,680,681,685,689,690,693,697,698,699,700,705,709,710,711,713,714,735,736,756,757,777,798,799,819,820 +0402_00504 10,11,15,19,20,179,180,256,284,285,286,287,302,309,333,334,341,342,345,352,353,356,357,371,372,375,377,378,382,383,385,396,402,407,417,424,431,435,438,442,447,450,455,456,465,471,491,499,503,515,517,521,525,542,543,544,546,547,549,550,553,557,559,565,567,571,574,575,579,583,585,588,591,593,596,600,601,604,607,608,609,618,619,620,634,635,638,641,642,650,652,656,661,665,666,668,669,678,679,680,681,684,689,690,709,710,711,715,738,764,778,801,827 +0402_00505 10,11,12,15,19,144,146,147,179,180,256,257,258,284,285,286,287,300,309,333,334,341,345,346,347,352,353,356,357,358,359,366,367,371,372,373,374,377,378,385,386,387,388,391,393,394,397,400,401,404,407,417,419,431,432,435,436,438,442,443,446,447,448,450,454,465,471,473,483,491,492,496,503,507,517,521,522,524,525,528,529,531,539,540,541,546,547,550,553,556,557,565,571,572,577,578,579,583,585,586,593,596,600,601,604,608,609,614,618,619,629,634,635,638,641,642,644,656,657,658,661,665,666,669,678,679,680,681,683,684,689,690,692,697,698,699,703,704,709,710,711,713,759,822 +0402_00506 10,11,12,19,20,179,180,256,284,285,287,309,333,334,345,353,356,357,371,372,381,385,407,417,421,431,435,441,442,444,447,453,471,491,517,521,525,536,553,557,565,571,579,580,583,585,596,600,604,609,618,619,635,638,641,661,665,669,678,679,680,681,685,689,690,693,697,698,699,705,709,710,711 +0402_00507 10,11,12,15,16,19,20,34,179,180,256,284,285,286,287,294,300,306,333,334,345,346,352,354,356,357,366,371,372,375,376,384,385,391,393,394,415,417,421,431,435,442,447,452,458,460,466,471,484,491,517,521,525,529,532,533,541,553,557,561,565,571,579,583,585,593,596,600,604,609,614,619,635,641,644,646,647,655,661,665,669,678,679,680,689,709,710,711,716,779 +0402_00508 10,11,12,15,19,144,146,147,179,180,256,257,258,284,285,286,287,300,333,334,341,345,346,347,352,353,356,357,358,359,366,367,371,372,373,374,377,378,385,386,387,388,391,393,394,397,400,401,404,417,419,421,431,432,435,436,437,438,442,443,444,446,447,448,449,450,454,465,471,473,483,491,492,496,503,507,517,521,522,524,525,528,529,531,536,539,540,541,546,547,550,553,556,557,565,571,577,578,579,580,583,585,586,593,596,598,600,601,604,608,609,614,619,629,634,635,641,644,657,658,661,665,666,669,678,679,680,684,685,686,689,693,696,697,698,705,708,709,710,711,713,759,822 +0402_00509 10,11,12,13,15,16,17,19,20,144,146,147,179,180,186,187,256,257,258,260,284,285,286,287,300,301,309,333,334,336,339,341,345,346,352,353,356,357,359,360,366,371,372,375,376,380,381,385,390,391,392,399,407,417,419,421,423,431,435,439,440,441,442,443,444,447,451,452,453,465,471,487,491,516,517,518,521,523,525,531,536,537,539,541,550,553,556,557,565,567,571,577,579,580,583,585,593,596,600,603,604,608,609,614,618,619,629,634,635,638,641,646,647,657,660,661,665,669,678,679,680,684,685,689,697,698,709,710,711,713,714,756,777,819 +0402_00510 10,11,12,15,16,144,146,147,179,180,256,257,258,284,285,286,300,333,334,341,345,346,352,356,357,358,359,366,371,372,373,374,377,378,385,386,387,388,391,393,394,397,400,401,404,417,419,420,430,431,432,435,436,438,442,443,446,447,448,450,454,465,471,473,483,491,492,496,503,507,517,521,522,524,525,528,529,531,539,540,541,546,547,550,553,556,557,565,569,571,577,578,579,583,585,586,593,596,600,601,604,608,609,614,619,629,634,635,641,644,657,658,661,665,666,669,677,678,679,680,684,689,697,698,709,710,711,713,759,822 +0402_00511 10,11,12,13,15,16,19,20,21,34,284,285,286,287,294,300,309,333,339,341,345,346,350,352,353,354,366,369,375,381,391,393,394,407,413,421,440,441,444,452,453,508,529,536,537,541,567,570,580,583,587,593,603,612,614,618,638,644,646,647,657,659,660,680,681,684,685,686,692,694,695,696,703 +0402_00512 10,11,12,15,19,144,149,150,179,180,256,284,285,286,287,300,333,334,336,341,345,352,353,356,357,371,372,375,377,378,385,391,393,394,417,421,431,435,438,440,442,444,447,450,452,465,471,491,496,503,517,521,525,536,546,547,550,553,557,565,571,579,580,583,585,586,593,596,598,600,601,604,608,609,614,619,629,634,635,641,644,646,657,658,661,665,666,669,678,679,680,684,685,686,689,693,697,698,705,709,710,711,713,759,822 +0402_00513 10,11,12,15,19,20,179,180,256,284,285,286,287,300,333,334,341,345,347,352,353,356,357,367,371,372,375,377,378,381,385,394,406,417,421,431,435,438,441,442,444,447,450,453,465,471,491,494,503,517,521,525,536,546,547,549,550,553,554,557,565,571,574,575,579,580,583,585,593,595,596,598,600,601,604,605,608,609,615,619,620,624,634,635,638,641,642,644,656,661,665,666,667,669,672,673,678,679,680,681,684,685,689,690,692,693,696,699,704,705,708,709,710,711,717,780 +0402_00514 10,11,12,13,19,20,179,180,186,187,256,258,284,285,287,309,333,334,336,342,345,353,356,357,371,372,375,381,385,407,417,421,431,433,435,441,442,444,447,453,471,491,494,517,521,525,536,553,554,557,565,571,579,580,583,585,596,598,600,604,609,618,619,624,635,638,641,642,656,661,665,669,672,673,678,679,680,681,685,689,690,693,697,698,699,700,705,709,710,711,713,735,798 +0402_00515 1,2,10,11,12,19,20,284,285,287,309,333,345,353,375,381,407,421,441,444,453,536,580,583,618,638,680,681,685,689,690,693,697,699,705 +0402_00516 10,11,12,15,19,20,284,285,286,287,300,309,333,345,346,352,353,366,375,381,391,393,394,407,421,440,441,444,452,453,529,536,537,541,567,580,583,593,603,614,644,646,647,657,660,680,684,685,689,693,697,705 +0402_00517 10,11,12,19,20,284,285,287,309,333,345,353,375,381,407,421,441,444,453,536,580,583,618,638,680,681,685,689,690,693,697,699,705 +0402_00518 10,11,12,15,19,34,35,144,147,284,285,286,287,294,300,333,345,350,352,353,354,369,394,421,440,444,452,536,580,583,593,644,680,684,685,689,693,697,705 +0402_00519 10,11,12,13,15,16,19,20,21,179,180,256,284,285,286,287,300,309,333,334,339,340,341,342,345,346,347,352,353,356,357,366,367,371,372,375,377,378,382,383,385,391,393,394,406,407,417,421,431,433,435,438,440,442,444,447,450,452,465,471,477,491,494,496,499,503,517,521,525,529,536,541,542,543,546,547,549,550,553,554,557,565,566,567,568,571,572,574,575,579,580,582,583,585,586,590,593,595,596,598,600,601,604,605,607,608,609,614,615,619,620,621,624,626,627,629,633,634,635,638,639,641,642,643,644,646,652,656,657,658,660,661,663,664,665,666,667,669,672,673,678,679,680,681,683,684,685,686,689,690,693,697,699,705,709,710,711,722,738,757,785,801,820 +0402_00520 10,11,12,15,144,146,147,179,180,256,257,258,284,285,286,300,333,334,341,345,346,352,356,357,358,359,366,371,372,373,374,377,378,385,386,387,388,391,393,394,397,400,401,404,417,419,431,432,435,436,438,442,443,446,447,448,450,454,465,471,473,483,491,492,496,503,507,517,521,522,524,525,528,529,531,539,540,541,546,547,550,553,556,557,565,571,577,578,579,583,585,586,593,596,600,601,604,608,609,614,619,629,634,635,641,644,657,658,661,665,666,669,678,679,680,684,689,697,709,710,711,759,822 +0402_00521 10,11,12,19,20,284,285,287,309,333,345,347,353,367,381,407,421,441,444,453,536,572,580,583,618,638,680,681,685,689,690,693,697,699,705 +0402_00522 10,11,12,15,16,17,144,146,147,179,181,182,256,257,258,259,284,285,286,300,333,334,341,345,346,352,356,358,359,360,366,374,375,376,377,378,379,380,385,387,388,389,390,391,393,394,397,400,401,404,417,419,431,432,435,438,439,442,443,447,448,450,451,454,465,473,483,485,486,488,489,492,496,500,505,507,520,522,524,525,528,529,531,539,541,546,548,550,556,561,570,573,586,594,597,600,602,612,614,622,629,637,644,655,657,658,675 +0402_00523 10,11,12,15,16,144,146,147,179,180,256,257,258,284,285,286,300,333,334,341,345,352,356,357,358,359,366,371,372,374,375,376,377,378,380,385,387,388,390,391,393,394,397,400,401,404,417,419,431,432,435,438,442,443,447,448,450,451,454,465,471,473,483,485,486,488,489,491,492,496,500,503,505,507,520,521,522,524,525,528,529,531,539,540,541,546,547,548,550,553,556,557,561,565,570,571,573,577,579,583,585,586,593,596,597,600,601,604,608,609,612,614,619,629,634,635,637,641,644,655,658,661,665,666,669,675,678,679,680,684,689,697,709,710,711,713,717,738,756,771,780,801,819,834 +0402_00524 10,11,12,13,19,20,21,144,145,179,180,186,187,193,194,284,285,287,309,333,334,335,336,340,342,345,347,353,367,375,381,407,421,441,444,453,536,572,580,583,618,638,680,681,685,689,690,691,693,697,698,699,700,702,705,709,710,711,712,713,777,778,798,799,819,820,840,861 +0402_00525 10,11,12,15,16,19,20,144,146,147,179,180,256,257,258,284,285,286,287,300,333,334,339,341,345,346,347,352,353,356,357,358,359,366,367,371,372,373,374,375,377,378,381,385,386,387,388,391,393,394,397,400,401,404,406,417,419,421,431,432,435,436,438,441,442,443,444,446,447,448,450,453,454,465,471,473,483,491,492,496,503,507,517,521,522,524,525,528,529,531,536,537,539,540,541,546,547,550,553,556,557,565,567,571,577,578,579,580,583,585,586,593,596,600,601,604,608,609,614,615,616,619,629,634,635,638,641,644,657,658,661,665,666,669,678,679,680,681,684,685,689,690,692,693,696,697,698,699,700,703,705,709,710,711,713,759,822 +0402_00526 10,11,12,15,19,20,144,146,147,179,180,256,257,258,284,285,286,287,300,333,334,341,345,346,352,353,356,357,358,359,366,367,371,372,373,374,375,377,378,381,385,386,387,388,391,393,394,397,400,401,404,406,417,419,421,431,432,435,436,438,441,442,443,444,446,447,448,450,453,454,465,471,473,483,491,492,496,503,507,517,521,522,524,525,528,529,531,536,539,540,541,546,547,550,553,556,557,565,571,577,578,579,580,583,585,586,593,596,598,600,601,604,608,609,614,619,629,634,635,638,641,642,644,656,657,658,661,665,666,669,678,679,680,681,683,684,685,686,689,690,692,693,696,697,698,699,703,704,705,708,709,710,711,713,759,822 +0402_00527 10,11,12,13,19,20,21,144,145,179,180,183,186,187,193,284,285,287,309,333,334,335,336,338,342,345,347,353,367,375,407,417,421,431,433,435,442,444,447,463,491,525,536,538,554,557,572,580,583,600,618,638,640,641,661,672,679,680,681,685,687,689,690,693,695,697,698,699,700,705,707,709,710,711,712,713,777,798,819,840,841,861,862 +0402_00528 10,11,12,15,19,20,21,284,285,286,287,333,340,342,345,346,347,352,353,366,367,375,381,391,392,406,421,441,444,453,536,541,567,580,582,583,593,614,615,616,638,640,643,660,680,681,683,685,686,689,690,693,697,699,705 +0402_00529 10,11,12,13,15,19,20,34,179,180,186,187,193,194,256,258,260,284,285,286,294,300,309,333,334,341,345,352,354,356,357,371,372,377,378,384,385,386,391,393,394,409,415,417,431,435,438,442,447,450,458,459,460,465,466,471,482,491,496,503,517,521,525,532,533,546,547,550,553,557,565,571,578,579,583,585,586,593,596,600,601,604,608,609,614,619,629,630,634,635,641,644,657,658,661,665,666,669,678,679,680,684,689,697,709,710,711,713,737,738,756,758,759,800,801,819,821,822 +0402_00530 10,11,12,13,19,20,21,144,145,179,180,183,186,187,193,284,285,287,309,333,334,335,336,338,340,342,345,347,353,367,375,407,417,421,431,433,435,442,444,447,463,491,525,536,538,554,557,572,580,583,600,618,638,640,641,661,672,679,680,681,682,685,689,690,693,694,697,698,699,700,705,706,709,710,711,712,713,777,778,798,799,819,820,840,841,861,862 +0402_00531 10,11,12,19,20,179,180,256,284,285,287,309,333,334,342,345,347,353,356,357,367,371,372,375,381,382,383,385,406,407,417,421,431,435,441,442,444,447,453,471,491,494,499,517,521,525,536,542,543,549,553,554,557,565,571,574,575,579,580,583,585,591,595,596,598,600,604,605,607,609,615,618,619,620,624,635,638,641,642,652,656,661,665,667,668,669,672,673,678,679,680,681,685,689,690,691,693,694,699,701,702,705,706,709,710,711,715,778 +0402_00532 10,11,12,19,20,179,180,256,284,285,287,309,333,334,336,345,353,356,357,371,372,375,381,385,407,417,421,431,435,441,442,444,447,453,471,491,517,521,525,536,553,557,565,571,579,580,583,585,596,598,600,604,609,618,619,635,638,641,642,656,661,665,669,678,679,680,681,685,689,690,693,697,698,699,705,709,710,711,713,714,777 +0402_00533 10,11,12,13,15,16,17,19,144,145,146,147,149,150,151,158,179,180,186,187,256,257,258,260,284,285,286,287,300,301,333,334,337,341,345,346,352,353,356,357,359,360,366,371,372,375,376,380,385,390,391,392,399,417,419,421,423,431,435,439,440,442,443,444,447,451,452,454,465,471,487,488,491,516,517,518,520,521,523,525,531,536,537,539,540,541,550,553,556,557,565,570,571,577,579,580,583,585,593,596,597,600,604,608,609,612,614,619,629,634,635,641,646,647,657,661,665,669,678,679,680,684,685,689,693,697,698,709,710,711,713,714,756,777,819 +0402_00534 10,11,12,19,20,284,285,287,309,333,334,336,345,353,375,381,407,421,441,444,453,536,580,583,618,638,680,681,685,689,690,693,697,699,705,709,710,711 +0402_00535 10,11,12,13,15,16,19,20,21,179,183,284,285,286,287,300,333,334,339,340,341,342,345,346,347,352,353,366,367,375,381,391,393,394,406,417,421,431,435,440,441,442,444,447,452,453,491,525,529,536,541,554,557,567,570,574,580,583,593,595,600,612,614,615,616,620,638,639,641,644,646,647,657,660,661,667,672,673,679,680,681,683,684,685,686,689,690,692,693,696,699,703,704,705,708 +0402_00536 10,11,12,15,19,20,144,146,147,179,180,256,257,258,284,285,286,287,300,333,334,341,345,346,347,352,353,356,357,358,359,366,367,371,372,373,374,375,377,378,381,385,386,387,388,391,393,394,397,400,401,404,406,417,419,421,431,432,435,436,438,441,442,443,444,446,447,448,450,453,454,465,471,473,483,491,492,496,503,507,517,521,522,524,525,528,529,531,536,539,540,541,546,547,550,553,556,557,565,571,577,578,579,580,583,585,586,593,596,598,600,601,604,608,609,614,615,619,629,634,635,638,641,642,644,656,657,658,661,665,666,669,678,679,680,681,683,684,685,686,689,690,692,693,696,697,698,699,703,704,705,708,709,710,711,713,759,822 diff --git a/processed_data/0402/0402_fingerprints_pubchem_isomeric_success.tsv b/processed_data/0402/0402_fingerprints_pubchem_isomeric_success.tsv new file mode 100644 index 000000000..6a020738a --- /dev/null +++ b/processed_data/0402/0402_fingerprints_pubchem_isomeric_success.tsv @@ -0,0 +1,537 @@ +id bits.on +0402_00001 10,11,19,20,21,22,23,31,32,33,179,180,284,285,287,309,315,333,340,342,345,347,353,367,408,412,426,457,568,583,638,640,680,681,682,690,691,702,783,804,825 +0402_00002 10,11,12,15,16,17,19,20,21,22,31,32,144,146,147,151,154,179,181,182,256,257,258,259,284,285,286,287,300,309,315,333,340,341,342,345,346,347,352,353,356,358,359,360,366,367,374,376,377,378,379,380,385,387,388,389,390,391,392,394,397,398,404,406,407,408,412,417,419,426,432,438,439,442,443,448,450,451,454,457,465,473,483,485,486,488,492,496,500,505,507,520,522,524,531,539,541,546,548,550,556,561,567,568,570,572,573,583,586,593,594,597,602,612,613,614,615,618,622,629,637,638,639,640,655,657,658,660,663,664,675,681,682,683,684,691,692,703 +0402_00003 10,11,12,15,16,19,20,21,22,31,32,144,147,179,181,182,256,257,284,285,286,287,300,309,315,333,340,342,345,346,347,352,353,356,359,366,367,371,372,373,374,376,377,379,380,385,388,390,391,392,394,397,398,404,406,407,408,412,417,419,421,426,435,436,439,442,443,446,447,448,450,451,452,454,457,465,473,483,485,488,492,496,503,505,507,517,520,522,524,531,539,540,541,546,547,550,556,561,567,568,572,573,577,583,586,593,594,597,602,613,614,615,618,622,629,637,638,639,640,644,646,647,648,655,657,658,660,663,664,675,681,682,683,684,691,692,703 +0402_00004 10,11,12,15,16,19,20,21,22,31,32,144,147,179,181,182,256,257,284,285,286,287,300,309,315,333,340,342,345,346,347,352,353,356,359,366,367,371,372,373,374,376,377,380,382,385,388,390,391,392,393,394,397,398,400,401,404,406,407,408,412,417,419,421,426,435,436,440,442,443,444,446,447,448,450,451,452,454,457,465,473,483,485,488,489,492,494,496,503,505,507,517,520,522,524,528,531,536,539,540,541,546,547,550,554,556,561,567,568,572,573,577,581,583,586,593,594,597,602,613,614,615,618,622,625,629,637,638,639,640,644,646,647,648,651,655,657,658,660,663,664,673,674,675,681,682,683,684,691,692,703 +0402_00005 10,11,19,20,21,22,31,284,285,287,309,315,333,340,342,345,347,353,367,381,407,408,412,421,426,441,444,453,457,463,536,538,568,572,580,582,583,618,638,640,643,664,680,681,682,685,687,690,691,693,694,702,706 +0402_00006 10,11,19,20,21,284,285,287,309,333,334,338,342,345,353,381,407,421,441,444,453,463,536,538,568,580,582,583,618,638,640,643,664,681,682,685,687,688,691,694,695,709,711 +0402_00007 10,11,19,20,21,284,285,287,309,333,334,345,353,381,407,417,421,431,435,441,442,444,447,453,491,525,536,554,557,574,580,600,618,620,638,642,661,668,672,673,679,682,687,688 +0402_00008 10,19,20,21,31,284,285,287,309,315,333,342,345,353,381,407,408,412,417,421,426,441,442,444,447,453,457,463,538,554,568,574,664,668,673 +0402_00009 10,11,12,15,16,19,20,21,22,31,32,144,147,179,181,182,256,257,284,285,286,287,300,309,315,333,340,342,345,346,347,352,353,356,359,366,367,371,372,373,374,376,377,380,382,385,388,390,391,392,393,394,397,398,400,401,404,406,407,408,412,417,419,421,426,435,436,440,442,443,444,446,447,448,450,451,452,454,457,465,473,483,485,488,489,492,494,496,503,505,507,517,520,522,524,528,531,536,539,540,541,546,547,550,554,556,561,568,572,573,577,581,583,586,593,594,597,602,613,614,615,618,622,625,629,637,638,639,640,644,646,647,648,651,655,657,658,663,664,673,674,675,681,683,684,691,692,703 +0402_00010 10,11,19,20,21,284,285,287,309,333,334,336,340,342,345,347,353,367,381,407,421,441,444,453,463,536,538,568,572,580,582,583,618,638,640,643,664,681,682,685,687,688,691,694,695,709,711 +0402_00011 10,11,12,15,16,17,19,20,21,22,31,32,144,146,147,151,154,179,181,182,256,257,258,259,284,285,286,287,300,309,315,333,340,341,342,345,346,347,352,353,356,358,359,360,366,367,374,376,377,378,379,380,382,385,387,388,389,390,391,392,393,394,397,398,400,401,404,406,407,408,412,417,419,421,426,432,438,439,440,442,443,444,448,450,451,452,454,457,465,473,483,485,486,488,489,492,494,495,496,500,505,507,520,522,524,528,529,531,536,537,539,541,546,548,550,554,556,561,567,568,570,572,573,581,583,586,593,594,597,602,603,612,613,614,615,618,622,625,629,637,638,639,640,647,648,655,657,658,660,663,664,674,675,681,682,683,684,691,692,703 +0402_00012 10,11,12,15,16,19,20,21,22,23,31,32,144,147,179,181,182,186,189,256,257,284,285,286,287,300,309,315,333,340,342,345,346,347,348,352,353,356,359,366,367,368,371,372,373,374,376,377,380,381,382,385,388,390,391,392,393,394,397,398,400,401,404,406,407,408,412,417,419,421,426,435,436,440,441,442,443,444,446,447,448,450,451,452,453,454,457,463,465,473,483,485,488,489,492,494,496,503,505,507,517,520,522,524,528,531,536,538,539,540,541,546,547,550,554,556,561,564,567,568,572,573,577,580,581,582,583,586,593,594,597,602,606,613,614,615,618,622,625,629,637,638,639,640,643,644,646,647,648,651,655,657,658,660,662,663,664,673,674,675,680,681,682,683,684,685,687,690,691,692,693,694,702,703,706 +0402_00013 10,11,12,15,16,17,19,20,21,22,31,32,144,146,147,151,154,179,181,182,256,257,258,259,284,285,286,287,300,309,315,333,340,341,342,345,346,347,352,353,356,358,359,360,366,367,374,376,377,378,379,380,382,385,387,388,389,390,391,392,393,394,397,398,400,401,404,406,407,408,412,417,419,421,426,432,438,439,440,442,443,444,448,450,451,452,454,457,465,473,483,485,486,488,489,492,494,495,496,500,505,507,520,522,524,528,531,536,537,539,541,546,548,550,554,556,561,567,568,570,572,573,581,583,586,593,594,597,602,603,612,613,614,615,618,622,625,629,637,638,639,640,648,655,657,658,660,663,664,674,675,681,682,683,684,691,692,703 +0402_00014 10,19,20,21,31,284,285,287,309,315,333,340,342,345,347,353,367,381,407,408,412,421,426,441,444,453,457,463,536,538,568,572,582,618,640,643,664 +0402_00015 10,19,20,21,31,284,285,287,309,315,333,340,342,345,347,353,367,381,407,408,412,421,426,441,444,453,457,463,536,538,568,572,582,618,640,643,664 +0402_00016 10,11,12,15,16,19,20,21,22,31,32,144,147,179,181,182,256,257,284,285,286,287,300,309,315,333,340,342,345,346,347,352,353,356,359,366,367,371,372,373,374,376,377,379,380,385,388,390,391,392,394,397,398,404,406,407,408,412,417,419,421,426,435,436,439,442,443,446,447,448,450,451,452,454,457,465,473,483,485,488,492,496,503,505,507,517,520,522,524,531,539,540,541,546,547,550,556,561,567,568,572,573,577,583,586,593,594,597,602,613,614,615,618,622,629,637,638,639,640,644,646,647,648,655,657,658,660,663,664,675,681,682,683,684,691,692,703 +0402_00017 10,11,19,20,21,284,285,287,309,333,334,336,345,353,381,407,421,441,444,453,536,580,583,618,638,681,682,685,687,688,691,694,695,709,711 +0402_00018 10,11,12,15,16,19,20,21,22,31,32,144,147,179,181,182,256,257,284,285,286,287,300,309,315,333,340,342,345,346,347,352,353,356,359,366,367,371,372,373,374,376,377,380,382,385,388,390,391,392,393,394,397,398,400,401,404,406,407,408,412,417,419,421,426,435,436,440,442,443,444,446,447,448,450,451,452,454,457,465,473,483,485,488,489,492,494,496,503,505,507,517,520,522,524,528,531,536,539,540,541,546,547,550,554,556,561,567,568,572,573,577,581,583,586,593,594,597,602,613,614,615,618,622,625,629,637,638,639,640,644,646,647,648,651,655,657,658,660,663,664,673,674,675,681,682,683,684,691,692,703 +0402_00019 10,19,20,21,31,284,285,287,293,309,315,345,349,353,381,407,412,421,426,441,444,453,457 +0402_00020 10,11,12,15,16,19,20,21,22,31,32,144,147,179,181,182,256,257,284,285,286,287,300,309,315,333,340,342,345,346,347,352,353,356,359,366,367,371,372,373,374,376,377,379,380,385,388,390,391,392,394,397,398,404,406,407,408,412,417,419,421,426,435,436,439,442,443,446,447,448,450,451,452,454,457,465,473,483,485,488,492,496,503,505,507,517,520,522,524,531,539,540,541,546,547,550,556,561,568,572,573,577,583,586,593,594,597,602,613,614,615,618,622,629,637,638,639,640,644,646,647,648,655,657,658,663,664,675,681,683,684,691,692,703 +0402_00021 10,11,19,20,21,22,284,285,287,309,333,340,342,345,347,353,367,381,407,421,441,444,453,463,536,538,568,572,580,582,583,618,638,640,643,664,680,681,682,685,687,690,691,693,694,702,706 +0402_00022 10,11,19,20,21,284,285,287,309,333,345,353,381,407,417,421,435,441,442,444,447,453,517,525,554,574,620,668,672,673 +0402_00023 10,19,20,21,284,285,287,309,333,345,353,381,407,421,441,444,453,536,582,589,618,640,643 +0402_00024 10,11,19,20,21,284,285,287,309,333,340,342,345,347,353,367,381,407,421,441,444,453,536,572,580,582,583,618,638,640,643,681,685,691,694,695 +0402_00025 10,11,12,15,16,17,19,20,21,22,31,32,144,146,147,151,154,179,181,182,256,257,258,259,284,285,286,287,300,309,315,333,340,341,342,345,346,347,352,353,356,358,359,360,366,367,374,376,377,378,379,380,382,385,387,388,389,390,391,392,393,394,397,398,400,401,404,406,407,408,412,417,419,421,426,432,438,439,440,442,443,444,448,450,451,452,454,457,465,473,483,485,486,488,489,492,494,495,496,500,505,507,520,522,524,528,529,531,536,537,539,541,546,548,550,554,556,561,567,568,570,572,573,581,583,586,593,594,597,602,603,612,613,614,615,618,622,625,629,637,638,639,640,647,648,655,657,658,660,663,664,674,675,681,682,683,684,691,692,703 +0402_00026 10,15,19,20,21,31,284,285,286,287,300,309,315,333,339,341,345,346,347,352,353,366,367,381,394,407,408,412,421,426,441,444,453,457,529,536,537,567,582,618,640,643,644 +0402_00027 10,11,19,20,21,284,285,287,309,333,334,345,353,381,407,417,421,431,441,442,444,447,453,491,536,554,557,574,580,600,618,638,642,668,673,682,687,688 +0402_00028 10,11,19,20,21,22,31,284,285,287,309,315,333,340,342,345,347,353,367,407,408,412,421,426,433,444,457,463,536,538,568,572,580,582,583,618,638,640,643,664,680,681,682,685,687,690,691,694,702 +0402_00029 10,11,19,20,21,22,284,285,287,309,333,340,342,345,347,353,367,381,407,421,441,444,453,463,536,538,568,572,580,582,583,618,638,640,643,664,680,681,682,685,687,690,691,693,694,702,706 +0402_00030 10,11,19,20,21,22,31,144,147,284,285,287,309,315,333,340,342,345,347,348,353,367,368,381,406,407,408,412,426,457,564,568,572,583,615,618,638,640,662,663,664,681,682,691 +0402_00031 10,11,19,20,21,284,285,287,309,333,340,342,345,347,353,367,381,407,421,441,444,453,463,536,538,568,572,580,582,618,638,640,643,664,682,687,688 +0402_00032 10,11,12,15,16,17,19,20,21,22,31,32,144,146,147,151,154,179,181,182,256,257,258,259,284,285,286,287,300,309,315,333,340,341,342,345,346,347,352,353,356,358,359,360,366,367,374,376,377,378,379,380,382,385,387,388,389,390,391,392,393,394,397,398,400,401,404,406,407,408,412,417,419,421,426,432,438,439,440,442,443,444,448,450,451,452,454,457,465,473,483,485,486,488,489,492,494,495,496,500,505,507,520,522,524,528,531,536,537,539,541,546,548,550,554,556,561,567,568,570,572,573,581,583,586,593,594,597,602,603,612,613,614,615,618,622,625,629,637,638,639,640,648,655,657,658,660,663,664,674,675,681,682,683,684,691,692,703 +0402_00033 10,11,19,20,21,284,285,287,309,333,334,338,342,345,353,375,381,407,421,441,444,453,463,536,538,568,580,582,618,638,640,643,664,682,687,688,709 +0402_00034 10,11,19,20,21,284,285,287,309,333,345,353,381,407,421,441,444,453,536,580,618,638,682,687,688 +0402_00035 10,11,19,20,21,284,285,287,309,333,340,342,345,347,353,367,381,407,421,441,444,453,463,536,538,568,572,580,582,618,638,640,643,664,682,687,688 +0402_00036 10,11,19,20,21,22,31,179,182,284,285,287,309,315,333,340,342,345,347,348,353,367,368,381,406,407,408,412,426,457,564,568,572,583,615,618,638,640,662,663,664,680,681,682,690,691,702 +0402_00037 10,11,19,20,21,22,31,179,182,284,285,287,309,315,333,340,342,345,347,348,353,367,368,381,406,407,408,412,426,457,564,568,572,583,615,618,638,640,662,663,664,680,681,682,690,691,702 +0402_00038 10,19,20,21,31,284,285,287,309,315,333,340,342,345,347,353,367,407,408,412,426,457,568,572,618,640,664 +0402_00039 10,11,19,20,21,284,285,287,309,333,345,353,381,407,421,441,444,453,536,580,583,618,638,681,685,691,694,695 +0402_00040 10,19,20,34,284,285,287,294,309,333,342,345,350,353,354,369,381,407,414,421,433,441,444,453,463,536,538,618 +0402_00041 10,11,19,20,21,284,285,287,309,333,334,336,345,353,375,381,407,421,441,444,453,536,582,589,618,640,643 +0402_00042 10,11,19,20,21,284,285,287,309,333,340,342,345,347,353,367,381,407,421,441,444,453,463,536,538,568,572,580,582,618,638,640,643,664,682,687,688 +0402_00043 10,11,19,20,21,284,285,287,309,333,342,345,353,381,407,421,433,441,444,453,463,536,538,580,583,618,638,680,681,685,690,693,694,695,707 +0402_00044 10,11,15,19,20,21,284,285,286,287,300,309,333,339,341,345,346,352,353,366,375,381,391,393,394,407,421,440,441,444,452,453,529,536,537,541,567,580,583,593,603,614,618,638,644,646,647,657,660,681,683,685,686,691,694,695 +0402_00045 10,11,19,20,21,284,285,287,309,333,334,336,345,353,375,381,407,421,441,444,453,536,580,618,638,682,687,688,709 +0402_00046 10,19,20,21,285,287,309,333,342,353,381,407,421,433,441,444,453,463,536,538,582,589,618,640,643 +0402_00047 10,11,19,20,21,284,285,287,309,333,342,345,353,381,407,421,433,441,444,453,463,536,538,580,583,618,638,681,685,687,688,691,694,695 +0402_00048 10,11,12,15,16,19,20,21,22,31,144,147,179,181,182,256,257,284,285,286,287,300,309,315,333,340,342,345,346,347,352,353,356,359,366,367,371,372,373,374,376,377,379,380,385,388,390,391,392,394,397,398,404,406,407,408,412,417,419,421,426,435,436,439,442,443,446,447,448,450,451,452,454,457,465,473,483,485,488,492,496,503,505,507,517,520,522,524,531,539,540,541,546,547,550,556,561,567,568,572,573,577,583,586,593,594,597,602,613,614,615,618,622,629,637,638,639,640,644,646,647,648,655,657,658,660,663,664,675,681,682,683,684,691,692,703 +0402_00049 10,11,12,15,16,17,19,20,21,22,31,144,146,147,151,154,179,181,182,256,257,258,259,284,285,286,287,300,309,315,333,340,341,342,345,346,347,352,353,356,358,359,360,366,367,374,376,377,378,379,380,382,385,387,388,389,390,391,392,393,394,397,398,400,401,404,406,407,408,412,417,419,421,426,432,438,439,440,442,443,444,448,450,451,452,454,457,465,473,483,485,486,488,489,492,494,495,496,500,505,507,520,522,524,528,531,536,537,539,541,546,548,550,554,556,561,567,568,570,572,573,581,583,586,593,594,597,602,603,612,613,614,615,618,622,625,629,637,638,639,640,646,648,651,655,657,658,660,663,664,674,675,681,682,683,684,691,692,703 +0402_00050 10,11,19,20,21,284,285,287,309,333,334,338,342,345,353,375,381,407,421,441,444,453,536,580,582,583,618,638,640,643,681,685,691,694,695,709,711 +0402_00051 10,11,19,20,21,284,285,287,309,333,340,342,345,347,353,367,381,407,421,441,444,453,463,536,538,568,572,580,583,618,638,664,680,681,685,690,691,693,694,702,706 +0402_00052 10,11,19,20,21,284,285,287,309,333,340,342,345,347,353,367,381,407,421,441,444,453,463,536,538,568,572,580,583,618,638,664,681,682,685,687,691,694,695 +0402_00053 10,11,15,19,20,21,284,285,286,287,300,309,333,339,341,345,346,352,353,366,375,381,391,393,394,407,421,440,441,444,452,453,529,536,537,541,567,580,581,603,614,618,638,639,644,646,647,657,660,682,687,688 +0402_00054 10,11,19,20,21,284,285,287,309,333,340,342,345,347,353,367,381,407,421,441,444,453,463,536,538,568,572,580,582,618,638,640,643,664,682,687,688 +0402_00055 10,11,19,20,21,284,285,287,309,333,334,336,345,353,375,381,407,421,441,444,453,536,580,583,618,638,681,685,691,694,695,709,710 +0402_00056 10,11,19,20,21,284,285,287,309,333,345,353,381,407,417,421,435,441,442,444,447,453,517,525,554,574,620,668,672,673 +0402_00057 10,11,15,19,20,21,22,31,179,182,284,285,286,287,300,309,315,333,339,340,341,342,345,346,347,348,352,353,366,367,368,381,394,406,407,408,412,426,457,529,564,567,568,572,583,593,615,616,618,638,639,640,644,662,663,664,680,681,682,683,684,690,691,692,702,704 +0402_00058 10,11,19,20,21,284,285,287,309,333,334,336,345,353,375,381,407,421,441,444,453,536,580,582,589,618,638,640,643,709 +0402_00059 10,11,19,20,21,284,285,287,309,333,334,345,353,375,381,407,417,421,431,435,441,442,444,447,453,525,536,554,574,600,618,620,668,672,673 +0402_00060 10,11,19,20,21,284,285,287,309,333,334,336,345,353,375,381,407,421,441,444,453,536,580,583,618,638,681,685,691,694,695,709,711 +0402_00061 10,11,19,20,21,284,285,287,309,333,345,353,381,407,421,441,444,453,536,580,583,618,638,680,681,685,690,693 +0402_00062 10,11,12,15,16,19,20,21,22,31,144,147,179,181,182,256,257,284,285,286,287,300,309,315,333,340,342,345,346,347,352,353,356,359,366,367,371,372,373,374,376,377,380,382,385,388,390,391,392,393,394,397,398,400,401,404,406,407,408,412,417,419,421,426,435,436,440,442,443,444,446,447,448,450,451,452,454,457,465,473,483,485,488,489,492,494,496,503,505,507,517,520,522,524,528,531,536,539,540,541,546,547,550,554,556,561,567,568,572,573,577,581,583,586,593,594,597,602,613,614,615,618,622,625,629,637,638,639,640,644,646,647,648,651,655,657,658,660,663,664,673,674,675,681,682,683,684,691,692,703 +0402_00063 10,11,12,15,16,17,19,20,21,22,31,32,144,146,147,151,154,179,181,182,256,257,258,259,284,285,286,287,300,309,315,333,340,341,342,345,346,347,352,353,356,358,359,360,366,367,374,376,377,378,379,380,385,387,388,389,390,391,392,394,397,398,404,406,407,408,412,417,419,426,432,438,439,442,443,448,450,451,454,457,465,473,483,485,486,488,492,496,500,505,507,520,522,524,531,539,541,546,548,550,556,561,567,568,570,572,573,583,586,593,594,597,602,612,613,614,615,618,622,629,637,638,639,640,655,657,658,660,663,664,675,681,682,683,684,691,692,703 +0402_00064 10,11,12,15,16,17,19,20,21,22,31,32,144,146,147,151,154,179,181,182,256,257,258,259,284,285,286,287,300,309,315,333,340,341,342,345,346,347,352,353,356,358,359,360,366,367,374,376,377,378,379,380,382,385,387,388,389,390,391,392,393,394,397,398,400,401,404,406,407,408,412,417,419,421,426,432,438,439,440,442,443,444,448,450,451,452,454,457,465,473,483,485,486,488,489,492,494,495,496,500,505,507,520,522,524,528,531,536,537,539,541,546,548,550,554,556,561,568,570,572,573,581,583,586,593,594,597,602,603,612,613,614,615,618,622,625,629,637,638,639,640,648,655,657,658,663,664,674,675,681,683,684,691,692,703 +0402_00065 10,11,12,15,16,19,20,21,22,23,31,32,144,147,179,181,182,186,189,256,257,284,285,286,287,300,309,315,333,340,342,345,346,347,348,352,353,356,359,366,367,368,371,372,373,374,376,377,380,381,382,385,388,390,391,392,393,394,397,398,400,401,404,406,407,408,412,417,419,421,426,435,436,440,442,443,444,446,447,448,450,451,452,454,457,465,473,483,485,488,489,492,494,496,503,505,507,517,520,522,524,528,531,536,539,540,541,546,547,550,554,556,561,564,567,568,572,573,577,581,583,586,593,594,597,602,613,614,615,618,622,625,629,637,638,639,640,644,646,647,648,651,655,657,658,660,662,663,664,673,674,675,680,681,682,683,684,690,691,692,702,703 +0402_00066 10,11,15,19,20,21,179,181,182,256,257,284,285,286,287,309,333,334,341,345,346,352,353,356,357,358,359,366,371,372,373,374,377,381,385,388,391,397,404,407,417,419,421,431,432,435,436,438,441,442,443,444,446,447,448,450,453,454,462,465,471,473,483,491,492,494,495,496,503,507,517,521,522,524,525,531,536,537,539,540,541,546,547,549,550,553,554,556,557,565,567,571,574,575,577,578,579,580,581,583,585,586,593,596,598,600,601,603,604,608,609,614,618,619,620,624,625,629,634,635,638,639,641,642,656,657,658,660,661,665,666,668,669,672,673,674,678,679,680,681,682,684,685,687,688,690,692,693,696,703,709,710,711 +0402_00067 10,15,19,20,21,34,284,285,286,287,294,300,309,333,339,341,345,346,350,352,353,354,366,369,381,394,407,409,415,421,441,444,453,458,459,460,466,529,536,537,567,618,644 +0402_00068 10,11,19,20,21,284,285,287,309,333,334,345,353,375,381,407,417,421,431,435,441,442,444,447,453,491,525,536,554,557,574,580,600,618,620,638,642,661,668,672,679 +0402_00069 10,19,20,284,285,287,309,333,342,345,353,375,381,407,421,433,441,444,453,463,536,538,618 +0402_00070 10,15,19,20,21,34,284,285,286,287,294,300,309,333,339,341,345,346,350,352,353,354,366,369,381,394,407,409,415,421,441,444,453,458,459,466,529,536,537,567,618,644 +0402_00071 10,11,12,15,16,19,20,21,31,144,147,179,181,182,256,257,284,285,286,287,300,309,315,333,340,342,345,346,347,352,353,356,359,366,367,371,372,373,374,376,377,379,380,385,388,390,391,392,394,397,398,404,406,407,408,412,417,419,421,426,435,436,439,442,443,446,447,448,450,451,452,454,457,465,473,483,485,488,492,496,503,505,507,517,520,522,524,531,539,540,541,546,547,550,556,561,568,572,573,577,583,586,593,594,597,602,613,614,615,618,622,629,637,638,639,640,644,646,647,648,655,657,658,663,664,675,681,683,684,691,692,703 +0402_00072 10,15,19,20,21,284,285,286,287,300,309,333,339,341,345,346,352,353,366,381,394,407,421,441,444,453,529,536,537,567,582,589,618,640,643 +0402_00073 10,11,15,16,19,20,21,284,285,286,287,300,309,333,339,341,345,346,352,353,366,376,381,391,394,407,419,421,441,444,451,453,454,488,536,537,567,580,581,618,638,639,682,687,688 +0402_00074 10,11,19,20,21,284,285,287,309,333,334,336,345,353,375,381,407,421,441,444,453,536,580,583,618,638,680,681,685,690,693,709,710,711 +0402_00075 10,15,19,20,21,31,284,285,286,287,300,309,315,345,346,347,352,353,366,367,394,408,412,426,457,529,567,644 +0402_00076 10,11,12,15,16,17,19,20,21,22,31,144,146,147,151,154,256,257,284,285,286,287,300,309,315,333,340,341,342,345,346,347,352,353,356,358,359,366,367,374,376,377,379,380,388,390,391,392,394,397,398,404,406,407,408,412,417,419,421,426,432,438,439,440,442,443,444,448,450,451,452,454,457,465,473,483,485,486,488,492,494,495,496,500,505,507,520,522,524,536,537,539,541,546,548,550,554,561,567,568,570,572,573,581,583,586,593,594,597,603,612,613,614,615,618,625,637,638,639,640,655,657,658,660,663,664,674,675,681,682,683,684,691,692,703 +0402_00077 10,15,19,20,31,284,285,286,293,300,309,315,345,346,349,352,366,394,412,426,457,529,644 +0402_00078 10,11,15,19,20,21,284,285,286,287,300,309,333,339,341,345,346,352,353,366,381,394,407,421,441,444,453,529,536,537,567,580,583,593,618,638,644,681,683,685,686,691,694,695 +0402_00079 10,11,15,19,20,21,284,285,286,287,300,309,333,339,341,345,346,352,353,366,381,394,407,421,441,444,453,529,536,537,567,580,583,593,618,638,644,680,681,684,685,690,692,693,696,704,708 +0402_00080 10,11,15,19,20,21,284,285,286,287,300,309,333,339,341,345,346,352,353,366,381,394,407,421,441,444,453,529,536,537,567,580,581,618,638,639,644,682,687,688 +0402_00081 10,11,19,20,21,284,285,287,309,333,345,353,381,407,421,441,444,453,536,580,583,618,638,680,681,685,689,690,693,699,705 +0402_00082 10,11,12,15,16,19,20,21,22,23,31,32,144,147,179,181,182,186,189,256,257,284,285,286,287,300,309,315,333,340,342,345,346,347,348,352,353,356,359,366,367,368,371,372,373,374,376,377,380,381,382,385,388,390,391,392,393,394,397,398,400,401,404,406,407,408,412,417,419,421,426,435,436,440,442,443,444,446,447,448,450,451,452,454,457,465,473,483,485,488,489,492,494,496,503,505,507,517,520,522,524,528,531,536,539,540,541,546,547,550,554,556,561,564,567,568,572,573,577,581,583,586,593,594,597,602,613,614,615,618,622,625,629,637,638,639,640,644,646,647,648,651,655,657,658,660,662,663,664,673,674,675,680,681,682,683,684,690,691,692,702,703 +0402_00083 10,11,15,19,20,21,284,285,286,287,300,309,333,339,341,345,346,352,353,366,381,394,407,421,441,444,453,529,536,537,567,580,583,593,618,638,644,680,681,684,685,690,692,693,696,704,708 +0402_00084 10,11,12,15,16,19,20,21,22,23,31,32,144,147,179,181,182,186,189,256,257,284,285,286,287,300,309,315,333,340,342,345,346,347,348,352,353,356,359,366,367,368,371,372,373,374,376,377,380,381,382,385,388,390,391,392,393,394,397,398,400,401,404,406,407,408,412,417,419,421,426,435,436,440,442,443,444,446,447,448,450,451,452,454,457,465,473,483,485,488,489,492,494,496,503,505,507,517,520,522,524,528,531,536,539,540,541,546,547,550,554,556,561,564,567,568,572,573,577,581,583,586,593,594,597,602,613,614,615,618,622,625,629,637,638,639,640,644,646,647,648,651,655,657,658,660,662,663,664,673,674,675,680,681,682,683,684,690,691,692,702,703 +0402_00085 10,11,15,16,17,19,20,21,284,285,286,287,300,309,345,346,352,353,366,376,381,391,393,394,407,421,441,444,452,453,529,537,541,561,567,603,637,646,647,648,655,660 +0402_00086 10,11,19,20,21,179,180,256,284,285,287,309,333,334,342,345,353,356,357,371,372,381,382,383,385,407,417,421,431,435,441,442,444,447,453,471,491,494,499,521,525,536,542,543,545,549,553,554,557,565,568,571,574,575,576,579,580,583,585,591,596,598,600,604,607,609,618,619,620,624,632,635,638,640,641,642,652,654,656,661,664,665,668,669,672,673,678,679,680,681,682,685,687,689,690,691,693,694,699,700,702,705,706,709,710,711,715,736,741,762,778,799,804,825 +0402_00087 10,11,19,20,21,179,182,284,285,287,309,333,340,342,345,347,348,353,367,368,381,406,407,421,441,444,453,463,536,538,564,568,572,580,582,583,606,615,618,638,640,643,662,663,664,680,681,682,685,687,690,691,693,694,702,706 +0402_00088 10,11,12,15,16,17,19,20,21,22,31,144,146,147,151,154,179,181,182,256,257,258,259,284,285,286,287,300,309,315,333,340,341,342,345,346,347,352,353,356,358,359,360,366,367,374,376,377,378,379,380,382,385,387,388,389,390,391,392,393,394,397,398,400,401,404,406,407,408,412,417,419,421,426,432,438,439,440,442,443,444,448,450,451,452,454,457,465,473,483,485,486,488,489,492,494,495,496,500,505,507,520,522,524,528,529,531,536,537,539,541,546,548,550,554,556,561,567,568,570,572,573,581,583,586,593,594,597,602,603,612,613,614,615,618,622,625,629,637,638,639,640,647,648,655,657,658,660,663,664,674,675,681,682,683,684,691,692,703 +0402_00089 10,11,12,13,15,16,19,20,21,22,23,31,32,144,147,179,181,182,186,189,256,257,284,285,286,287,300,309,315,333,339,340,341,342,345,346,347,348,352,353,356,359,366,367,368,371,372,373,374,375,376,377,380,381,382,385,388,390,391,392,393,394,397,398,400,401,404,406,407,408,412,417,419,421,426,435,436,440,442,443,444,446,447,448,450,451,452,454,457,465,473,483,485,488,489,492,494,496,503,505,507,517,520,522,524,528,529,531,536,539,540,541,546,547,550,554,556,561,564,567,568,572,573,577,581,583,586,593,594,597,602,613,614,615,616,618,622,625,629,637,638,639,640,644,646,647,648,651,655,657,658,660,662,663,664,673,674,675,680,681,682,683,684,690,691,692,702,703,704 +0402_00090 10,11,19,20,21,179,183,284,285,287,309,333,334,340,342,345,347,353,367,381,407,417,421,431,435,441,442,444,447,453,491,525,536,554,557,568,572,574,580,583,600,618,620,638,640,641,642,661,664,668,672,673,679,680,681,682,685,687,689,690,691,693,694,699,702,705,706 +0402_00091 10,11,19,20,21,284,285,287,309,333,340,342,345,347,353,367,381,407,421,441,444,453,463,536,538,568,572,580,582,583,618,638,640,643,664,680,681,682,685,687,690,691,693,694,702,706 +0402_00092 10,11,12,13,15,16,17,19,20,21,22,23,31,32,144,146,147,151,154,179,181,182,186,189,256,257,258,259,284,285,286,287,300,309,315,333,340,341,342,345,346,347,348,352,353,356,358,359,360,366,367,368,374,376,377,378,379,380,381,382,385,387,388,389,390,391,392,393,394,397,398,400,401,404,406,407,408,412,417,419,421,426,432,438,439,440,442,443,444,448,450,451,452,454,457,465,473,483,485,486,488,489,492,494,495,496,500,505,507,520,522,524,528,531,536,537,539,541,546,548,550,554,556,561,564,567,568,570,572,573,581,583,586,593,594,597,602,603,612,613,614,615,618,622,625,629,637,638,639,640,648,655,657,658,660,662,663,664,674,675,680,681,682,683,684,690,691,692,702,703 +0402_00093 10,11,19,20,21,284,285,287,309,333,340,342,345,347,353,367,381,407,421,433,441,444,453,463,536,538,568,572,580,582,583,618,638,640,643,664,680,681,682,685,687,690,691,693,694,695,702,707 +0402_00094 10,11,12,13,15,16,19,20,21,22,23,31,32,144,147,179,181,182,186,189,256,257,284,285,286,287,300,309,315,333,339,340,341,342,345,346,347,348,352,353,356,359,366,367,368,371,372,373,374,375,376,377,380,381,382,385,388,390,391,392,393,394,397,398,400,401,404,406,407,408,412,417,419,421,426,435,436,440,442,443,444,446,447,448,450,451,452,454,457,465,473,483,485,488,489,492,494,496,503,505,507,517,520,522,524,528,529,531,536,539,540,541,546,547,550,554,556,561,564,567,568,572,573,577,581,583,586,593,594,597,602,613,614,615,616,618,622,625,629,637,638,639,640,644,646,647,648,651,655,657,658,660,662,663,664,673,674,675,680,681,682,683,684,690,691,692,702,703,704 +0402_00095 10,11,15,19,20,21,34,284,285,286,287,294,300,309,333,339,341,345,346,350,352,353,354,366,369,381,394,407,413,421,441,444,453,508,529,536,537,567,587,618,644,659 +0402_00096 10,11,12,19,20,21,179,180,256,284,285,287,309,333,334,345,353,356,357,371,372,381,385,407,417,421,431,435,441,442,444,447,453,471,491,494,517,521,525,536,549,553,554,557,565,571,574,575,579,580,583,585,596,598,600,604,609,618,619,620,624,635,638,641,642,656,661,665,668,669,672,673,678,679,680,681,682,685,687,688,689,690,693,697,699,705,709,710,711,713,756,819 +0402_00097 10,11,15,19,20,21,284,285,286,287,300,309,333,339,341,345,346,352,353,366,375,381,391,393,394,407,421,441,444,453,529,536,537,541,567,580,583,593,603,614,618,638,644,660,681,683,685,686,691,694,695 +0402_00098 10,11,19,20,21,144,150,284,285,287,309,333,340,342,345,347,353,367,381,406,407,417,421,441,442,444,453,463,491,499,525,538,554,557,568,572,574,595,615,618,620,638,640,641,642,661,663,664,667,672,679,682 +0402_00099 10,11,15,16,19,20,21,179,181,182,256,257,284,285,286,287,300,309,333,334,345,346,352,353,356,357,359,366,371,373,374,376,377,380,381,382,385,388,390,391,393,394,397,400,401,404,407,417,419,421,431,436,440,441,442,443,444,446,447,448,450,451,452,453,454,465,473,483,485,488,489,492,494,496,505,507,520,522,524,528,529,531,536,539,541,546,549,550,554,556,561,573,574,577,581,582,586,589,594,597,602,614,618,622,625,629,637,639,643,646,647,648,651,655,658,668,673,674,675 +0402_00100 10,11,12,15,16,17,19,20,21,22,31,144,146,147,151,154,179,181,182,256,257,258,259,284,285,286,287,300,309,315,333,340,341,342,345,346,347,352,353,356,358,359,360,366,367,374,376,377,378,379,380,382,385,387,388,389,390,391,392,393,394,397,398,400,401,404,406,407,408,412,417,419,421,426,432,438,439,440,442,443,444,448,450,451,452,454,457,465,473,483,485,486,488,489,492,494,495,496,500,505,507,520,522,524,528,531,536,537,539,541,546,548,550,554,556,561,567,568,570,572,573,581,583,586,593,594,597,602,603,612,613,614,615,618,622,625,629,637,638,639,640,648,655,657,658,660,663,664,674,675,681,682,683,684,691,692,703 +0402_00101 10,15,19,20,284,285,286,287,300,309,345,346,352,353,366,367,381,391,393,394,407,421,441,444,449,452,453,529,537,541,567,603,646,647,660 +0402_00102 10,19,20,21,284,285,287,309,333,340,342,345,347,353,367,381,407,421,441,444,453,463,536,538,568,572,582,618,640,643,664 +0402_00103 10,11,15,16,19,20,21,34,284,285,286,287,294,300,309,333,339,341,345,346,350,352,353,354,366,369,381,394,407,413,421,441,444,453,508,529,536,537,567,580,587,618,638,644,659 +0402_00104 10,11,15,19,20,21,22,34,179,182,284,285,286,287,300,309,333,339,340,341,342,345,346,347,348,352,353,366,367,368,381,394,406,407,409,459,460,529,564,567,568,572,583,593,615,616,618,638,639,640,644,662,663,664,680,681,682,683,684,690,691,692,702,704 +0402_00105 10,11,19,20,21,179,180,284,285,287,309,333,334,338,340,342,345,347,353,367,381,407,421,441,444,453,463,536,538,568,572,580,583,618,638,640,664,680,681,682,685,687,689,690,691,693,694,699,700,702,705,706,709,710,711,778,783,799,804,825 +0402_00106 10,11,12,19,20,21,179,180,256,284,285,287,309,333,334,340,342,345,347,353,356,357,367,371,372,381,382,383,385,407,417,421,431,435,441,442,444,447,453,463,471,491,499,517,521,525,536,538,542,543,545,549,553,557,565,568,571,572,574,575,579,580,583,585,591,596,598,600,604,607,609,618,619,620,632,635,638,641,642,652,656,661,664,665,668,669,678,679,680,681,682,685,689,690,691,693,694,697,699,700,702,705,706,709,710,711,715,736,762,778,799,825 +0402_00107 10,11,19,20,21,34,179,180,256,284,285,287,294,309,333,334,342,345,353,354,356,357,371,372,381,382,383,384,385,407,409,415,417,421,431,435,441,442,444,447,453,458,459,460,466,471,482,491,494,499,517,521,525,532,533,536,542,543,549,553,554,557,565,571,574,575,576,579,580,582,583,585,591,596,598,600,604,607,609,618,619,620,624,626,635,638,640,641,642,643,652,656,661,665,668,669,672,673,678,679,680,681,685,689,690,693,699,705,709,710,711,721,737,757,784,800,820 +0402_00108 10,11,12,15,16,17,19,20,21,22,31,32,144,146,147,151,154,179,181,182,256,257,258,259,284,285,286,287,300,309,315,333,340,341,342,345,346,347,352,353,356,358,359,360,366,367,374,376,377,378,379,380,385,387,388,389,390,391,392,394,397,398,404,406,407,408,412,417,419,426,432,438,439,442,443,448,450,451,454,457,465,473,483,485,486,488,492,496,500,505,507,520,522,524,531,539,541,546,548,550,556,561,567,568,570,572,573,583,586,593,594,597,602,612,613,614,615,618,622,629,637,638,639,640,655,657,658,660,663,664,675,681,682,683,684,691,692,703 +0402_00109 10,11,19,20,21,284,285,287,309,333,334,336,338,342,345,353,375,381,407,421,441,444,453,463,536,538,568,580,582,583,618,638,640,643,664,681,682,685,687,688,709,710,711,713 +0402_00110 10,11,12,15,16,17,19,20,21,22,31,32,144,146,147,151,154,179,181,182,256,257,258,259,284,285,286,287,300,309,315,333,340,341,342,345,346,347,352,353,356,358,359,360,366,367,374,376,377,378,379,380,382,385,387,388,389,390,391,392,393,394,397,398,400,401,404,406,407,408,412,417,419,421,426,432,438,439,440,442,443,444,448,450,451,452,454,457,465,473,483,485,486,488,489,492,494,495,496,500,505,507,520,522,524,528,531,536,537,539,541,546,548,550,554,556,561,568,570,572,573,581,583,586,593,594,597,602,603,612,613,614,615,618,622,625,629,637,638,639,640,648,655,657,658,663,664,674,675,681,683,684,691,692,703 +0402_00111 10,11,12,15,16,17,19,20,21,22,31,32,144,147,179,181,182,256,257,284,285,286,287,300,309,315,333,340,342,345,346,347,352,353,356,359,366,367,371,372,373,374,375,376,377,379,380,385,388,390,391,392,394,397,398,404,406,407,408,412,417,419,421,426,435,436,439,442,443,446,447,448,450,451,452,454,457,465,473,483,485,488,492,496,503,505,507,517,520,522,524,531,539,540,541,546,547,550,556,561,567,568,572,573,577,583,586,593,594,597,602,613,614,615,618,622,629,637,638,639,640,644,646,647,648,655,657,658,660,663,664,675,681,682,683,684,691,692,703 +0402_00112 10,11,12,15,16,17,19,20,21,22,31,32,144,146,147,151,154,179,181,182,256,257,258,259,284,285,286,287,300,309,315,333,340,341,342,345,346,347,352,353,356,358,359,360,366,367,374,376,377,378,379,380,385,387,388,389,390,391,392,394,397,398,404,406,407,408,412,417,419,426,432,438,439,442,443,448,450,451,454,457,465,473,483,485,486,488,492,496,500,505,507,520,522,524,531,539,541,546,548,550,556,561,568,570,572,573,583,586,593,594,597,602,612,613,614,615,618,622,629,637,638,639,640,655,657,658,663,664,675,681,683,684,691,692,703 +0402_00113 10,11,19,20,21,179,183,284,285,287,309,333,334,340,342,345,347,353,367,381,407,417,421,431,433,435,441,442,444,447,453,463,491,525,536,538,554,557,568,572,574,580,582,583,600,618,620,638,641,642,643,661,664,668,672,673,679,680,681,682,685,687,689,690,691,693,694,699,702,705,706 +0402_00114 10,11,15,16,19,20,284,285,286,287,300,309,333,345,346,352,353,366,376,381,391,393,394,407,421,441,444,452,453,529,536,541,561,581,614,618,639,644,646,647,655 +0402_00115 10,11,15,16,19,20,21,284,285,286,287,300,309,333,339,341,345,346,352,353,366,381,394,407,421,441,444,453,529,536,537,567,580,583,593,618,638,644,680,681,684,685,689,690,693,699,705 +0402_00116 10,11,15,16,19,20,284,285,286,287,300,309,345,346,352,353,366,381,391,393,394,407,421,440,441,444,452,453,529,537,541,567,570,603,612,644,646,647,657,660 +0402_00117 10,19,20,284,285,287,309,333,340,342,345,347,353,367,375,381,407,421,441,444,453,463,536,538,568,572,618,664 +0402_00118 10,11,12,15,19,20,21,22,179,182,284,285,286,287,300,309,333,339,340,341,342,345,346,347,352,353,366,367,375,381,391,393,394,406,407,421,440,441,444,452,453,463,529,536,538,541,564,567,568,572,580,583,593,606,614,615,616,618,638,639,640,644,646,647,657,660,662,663,664,680,681,682,683,684,685,687,689,690,691,692,693,696,697,699,702,703,704,705,708 +0402_00119 10,15,19,20,34,284,285,286,287,294,300,309,333,339,341,345,346,350,352,353,354,366,369,381,394,407,414,421,441,444,453,529,536,537,567,618,644 +0402_00120 10,11,12,15,19,20,21,284,285,286,287,300,309,333,339,341,345,346,347,352,353,366,367,381,394,406,407,421,441,444,453,529,536,537,567,580,615,618,638,639,644,682,687,688 +0402_00121 10,11,19,20,21,284,285,287,309,333,340,342,345,347,353,367,381,407,421,441,444,453,463,536,538,568,572,580,618,638,640,664,682,687 +0402_00122 10,19,20,284,285,287,309,333,340,342,345,347,353,367,375,381,407,421,441,444,453,463,536,538,568,572,618,664 +0402_00123 10,11,15,19,20,21,284,285,286,287,300,309,333,339,340,341,342,345,346,347,352,353,366,367,381,394,407,421,441,444,453,529,536,537,567,568,572,580,582,583,593,618,638,639,640,643,644,664,680,681,682,683,684,685,687,690,691,692,693,694,702,704,706 +0402_00124 10,11,15,16,19,20,284,285,286,287,300,309,333,339,341,345,346,352,353,366,381,394,407,421,440,441,444,452,453,529,536,537,567,580,581,593,594,618,638,644,683,686,687,688 +0402_00125 10,11,15,16,19,20,34,284,285,286,287,294,300,306,309,333,339,341,345,346,350,352,353,354,366,369,375,381,394,407,413,415,421,441,444,453,458,466,508,529,536,537,567,580,587,618,638,644 +0402_00126 10,15,19,20,34,284,285,286,294,300,309,345,346,350,352,354,366,369,394,409,415,458,459,460,466,529,644 +0402_00127 10,11,19,20,21,179,180,284,285,287,309,333,340,342,345,347,353,367,407,568,572,583,618,638,640,664,680,681,682,690,691,702,783,804,825 +0402_00128 10,11,15,19,20,21,284,285,286,287,300,309,333,339,341,345,346,347,352,353,366,367,375,381,391,393,394,407,421,440,441,444,452,453,529,536,537,541,567,572,582,603,618,640,643,644,646,647,657,660 +0402_00129 10,11,15,16,19,20,21,284,285,286,287,300,309,333,339,341,345,346,352,353,366,375,381,391,393,394,407,421,440,441,444,452,453,529,536,537,541,567,580,581,593,594,603,614,618,638,644,646,647,657,660,683,686,687,688 +0402_00130 10,15,19,20,284,285,286,287,300,309,333,339,341,345,346,347,352,353,366,367,381,394,407,421,441,444,453,529,536,537,567,572,582,618,640,643,644 +0402_00131 10,15,19,20,284,285,286,287,300,309,333,345,346,352,353,366,381,394,407,421,441,444,453,529,536,581,618,639,644 +0402_00132 10,11,15,19,20,284,285,286,287,300,309,333,339,341,345,346,347,352,353,366,367,381,394,407,421,441,444,453,529,536,537,567,572,580,618,638,639,644,682,687 +0402_00133 10,11,15,16,19,20,284,285,286,287,300,309,333,339,341,345,346,352,353,366,381,394,407,421,440,441,444,452,453,529,536,537,567,580,583,593,618,638,644,681,684,685,686,692,694,695,696 +0402_00134 10,11,15,16,19,20,21,179,181,182,284,285,286,287,300,309,333,339,341,345,346,352,353,366,376,381,391,393,394,407,421,440,441,444,452,453,529,536,537,541,561,567,580,581,593,594,603,614,618,637,638,644,646,647,648,651,655,660,683,686,687,688 +0402_00135 10,11,15,19,20,284,285,286,287,300,309,333,339,340,341,342,345,346,347,352,353,366,367,375,381,394,407,421,441,444,453,529,536,537,567,572,580,582,618,638,640,643,644 +0402_00136 10,15,16,19,20,284,285,286,287,300,309,333,339,341,345,346,352,353,366,381,394,407,421,441,444,453,529,536,537,567,570,581,618,639,644 +0402_00137 10,11,15,19,20,284,285,286,287,300,309,333,345,346,352,353,366,381,394,407,421,441,444,453,529,536,580,593,618,638,644,683,686 +0402_00138 10,15,19,20,284,285,286,287,300,309,333,339,341,345,346,352,353,366,375,381,394,407,421,441,444,453,529,536,537,567,618,644 +0402_00139 10,15,19,20,284,285,286,287,300,309,333,339,341,345,346,352,353,366,375,381,394,407,421,441,444,453,529,536,537,567,618,644 +0402_00140 10,11,15,19,20,144,146,147,284,285,286,287,300,309,333,339,340,341,342,345,346,347,352,353,366,367,381,391,393,394,407,421,441,444,453,529,536,537,541,567,572,580,583,593,603,614,618,638,639,644,657,660,681,682,684,685,687,692,696 +0402_00141 10,11,19,20,179,180,284,285,287,309,333,334,336,340,342,345,347,353,367,381,407,421,441,444,453,536,572,580,583,618,638,680,681,685,689,690,691,693,694,699,702,705,706,709,710,711,778 +0402_00142 10,15,19,20,284,285,286,287,300,309,345,346,352,353,366,375,381,391,393,394,407,421,441,444,453,529,537,541,567,603,660 +0402_00143 10,11,15,19,20,116,117,284,285,286,287,300,309,333,334,337,341,345,352,353,381,394,407,421,441,444,453,536,537,567,580,618,638,644 +0402_00144 10,11,15,16,19,20,284,285,286,287,300,309,333,339,340,341,342,345,346,347,352,353,366,367,381,394,407,421,441,444,453,529,536,537,567,572,580,583,593,618,638,644,680,681,683,684,685,690,691,693,694,702,706 +0402_00145 10,11,15,19,20,284,285,286,287,300,309,345,346,352,353,366,375,381,391,393,394,407,421,440,441,444,452,453,529,537,541,567,603,644,646,647,657,660 +0402_00146 10,11,12,15,19,20,21,31,284,285,286,287,309,315,333,340,342,345,346,347,352,353,366,367,375,391,392,407,408,412,426,457,541,567,568,572,618,640,660,664 +0402_00147 10,11,19,20,21,179,182,284,285,287,309,333,340,342,345,347,348,353,367,368,381,406,407,564,568,572,583,615,618,638,640,662,663,664,680,681,682,690,691,702 +0402_00148 10,11,15,19,20,284,285,286,287,300,309,333,339,340,341,342,345,346,347,352,353,366,367,375,381,394,407,421,441,444,453,529,536,537,567,572,580,582,618,638,640,643,644 +0402_00149 1,10,11,19,20,21,179,182,284,285,287,309,333,340,342,345,347,348,353,367,368,381,406,407,564,568,572,583,615,618,638,640,662,663,664,680,681,682,690,691,702 +0402_00150 10,11,15,16,19,20,284,285,286,287,300,309,333,339,341,345,346,352,353,366,381,394,407,421,441,444,453,529,536,537,567,580,583,593,618,638,644,681,684,685,692,696 +0402_00151 10,11,15,19,20,144,146,147,284,285,286,287,300,309,333,339,340,341,342,345,346,347,352,353,366,367,381,391,393,394,407,421,441,444,453,529,536,537,541,567,572,580,583,593,603,614,618,638,639,644,657,660,681,682,684,685,687,692,696 +0402_00152 10,11,15,19,20,144,146,147,284,285,286,287,300,309,333,339,341,345,346,352,353,366,381,391,393,394,407,421,440,441,444,452,453,529,536,537,541,567,580,583,593,603,614,618,638,644,646,647,657,660,681,684,685,686,692,694,695,696 +0402_00153 10,11,12,15,19,20,21,31,284,285,286,287,309,315,333,340,342,345,346,347,352,353,366,367,375,391,392,407,408,412,426,457,541,567,568,572,618,640,660,664 +0402_00154 10,11,15,16,19,20,284,285,286,287,300,309,333,339,341,345,346,352,353,366,381,394,407,421,441,444,453,529,536,537,567,580,583,593,618,638,644,681,684,685,692,696 +0402_00155 10,11,19,20,21,179,182,284,285,287,309,333,340,342,345,347,348,353,367,368,381,406,407,564,568,572,583,615,618,638,640,662,663,664,680,681,682,690,691,702 +0402_00156 10,11,19,20,21,179,182,284,285,287,309,333,340,342,345,347,348,353,367,368,381,406,407,564,568,572,583,615,618,638,640,662,663,664,680,681,682,690,691,702 +0402_00157 10,11,15,19,20,144,146,147,284,285,286,287,300,309,333,339,341,345,346,352,353,366,381,391,393,394,407,421,440,441,444,452,453,529,536,537,541,567,580,583,593,603,614,618,638,644,646,647,657,660,681,684,685,686,692,694,695,696 +0402_00158 10,11,19,20,21,284,285,287,309,333,340,342,345,347,353,367,407,568,572,583,618,638,640,664,680,681,682,690,691,702 +0402_00159 10,11,15,16,19,20,284,285,286,287,300,309,333,339,341,345,346,352,353,366,381,394,407,421,441,444,453,529,536,537,567,580,583,593,618,638,644,680,681,684,685,690,693 +0402_00160 10,11,15,19,20,179,180,256,284,285,286,287,300,309,333,334,341,342,345,352,353,356,357,371,372,377,378,381,382,383,385,394,407,417,421,431,435,438,441,442,444,447,450,453,465,471,491,494,499,503,517,521,525,536,542,543,544,546,547,549,550,553,554,557,565,567,571,574,575,579,580,583,585,588,591,593,596,598,600,601,604,607,608,609,618,619,620,624,634,635,638,641,642,644,652,656,661,665,666,668,669,672,673,678,679,680,681,683,684,685,686,689,690,691,693,694,699,702,705,706,709,710,711,715,738,764,778,801,827 +0402_00161 10,11,15,16,19,20,284,285,286,287,300,309,333,339,341,345,346,352,353,366,376,381,391,393,394,407,421,441,444,452,453,529,536,537,541,561,567,580,583,593,614,618,638,644,646,647,655,681,684,685,692,696,703 +0402_00162 10,11,19,20,21,179,182,284,285,287,309,333,340,342,345,347,348,353,367,368,381,406,407,564,568,572,583,615,618,638,640,662,663,664,680,681,682,690,691,702 +0402_00163 10,11,19,20,21,179,180,256,284,285,287,309,333,334,342,345,353,356,357,371,372,381,382,383,385,407,417,421,431,435,441,442,444,447,453,471,491,494,499,517,521,525,536,542,543,545,549,553,554,557,565,568,571,574,575,579,580,583,585,591,596,598,600,604,607,609,618,619,620,624,632,635,638,641,642,652,656,661,664,665,668,669,672,673,678,679,680,681,682,685,687,689,690,691,693,694,699,700,702,705,706,709,710,711,715,736,762,778,799,825 +0402_00164 10,11,19,20,284,285,287,309,333,334,336,345,347,353,367,375,381,407,421,441,444,453,536,572,582,618,640,643 +0402_00165 10,11,19,20,21,179,182,284,285,287,309,333,340,342,345,347,348,353,367,368,381,406,407,564,568,572,583,615,618,638,640,662,663,664,681,682,691 +0402_00166 10,11,15,16,17,19,20,144,146,147,284,285,286,287,300,345,346,352,353,366,376,391,393,394,421,440,444,452,529,537,541,561,570,603,612,637,644,646,647,648,651,655 +0402_00167 10,11,19,20,21,284,285,287,309,333,340,342,345,347,353,367,407,568,572,583,618,638,640,664,680,681,682,690,691,702 +0402_00168 10,15,16,19,20,284,285,286,287,300,309,345,346,352,353,366,376,381,391,394,407,419,421,441,444,451,453,454,488,537,567 +0402_00169 10,11,15,19,20,21,179,182,284,285,286,287,300,309,333,339,340,341,342,345,346,347,348,352,353,366,367,368,381,394,406,407,529,564,567,568,572,583,593,615,616,618,638,639,640,644,662,663,664,680,681,682,683,684,690,691,692,702,704 +0402_00170 10,11,19,20,21,179,182,284,285,287,309,333,340,342,345,347,353,367,381,406,407,564,568,572,583,615,618,638,640,662,663,664,680,681,682,690,691,702 +0402_00171 10,11,15,19,20,284,285,286,287,333,345,346,352,353,366,375,381,391,392,421,441,444,453,536,541,580,593,614,638,683,686 +0402_00172 10,11,19,20,21,284,285,287,309,333,340,342,345,347,353,367,407,568,572,583,618,638,640,664,681,682,691 +0402_00173 10,11,19,20,284,285,287,309,333,340,342,345,347,353,367,375,381,407,421,441,444,453,536,572,580,582,618,638,640,643 +0402_00174 10,11,15,19,20,284,285,286,287,300,309,333,334,337,341,345,352,353,375,381,394,407,421,441,444,453,536,537,567,618,644 +0402_00175 10,11,19,20,21,284,285,287,309,333,340,342,345,347,353,367,407,568,572,583,618,638,640,664,681,682,691 +0402_00176 10,11,15,19,20,284,285,286,287,300,309,333,339,341,345,346,352,353,366,375,381,394,407,421,441,444,453,529,536,537,567,580,618,638,644 +0402_00177 10,11,15,19,20,284,285,286,287,300,309,333,334,336,345,346,352,353,366,375,381,394,407,421,441,444,453,529,536,581,618,639,644 +0402_00178 10,11,19,20,21,179,182,284,285,287,309,333,340,342,345,347,348,353,367,368,381,406,407,564,568,572,583,615,618,638,640,662,663,664,680,681,682,690,691,702 +0402_00179 10,11,15,19,20,144,146,147,284,285,286,287,300,309,333,339,341,345,346,352,353,366,381,391,393,394,407,421,440,441,444,452,453,529,536,537,541,567,580,583,593,603,614,618,638,644,646,647,657,660,681,684,685,686,692,694,695,696 +0402_00180 10,11,15,19,20,284,285,286,287,345,346,352,353,366,375,381,391,392,421,441,444,453,537,541,567,603,660 +0402_00181 10,11,19,20,21,284,285,287,309,333,340,342,345,347,353,367,407,568,572,583,618,638,640,664,681,682,691 +0402_00182 10,11,19,20,21,179,182,284,285,287,309,333,340,342,345,347,348,353,367,368,381,406,407,564,568,572,583,615,618,638,640,662,663,664,681,682,691 +0402_00183 10,11,15,16,19,20,21,179,181,182,256,257,284,285,286,287,300,309,333,341,345,352,353,356,358,359,371,372,376,377,380,381,382,385,388,390,391,393,394,397,400,401,404,407,417,419,421,432,435,438,440,441,442,443,444,447,450,451,452,453,454,462,465,473,483,485,488,489,491,494,495,496,503,505,507,520,524,525,528,531,536,537,539,540,546,547,549,550,554,556,557,561,567,571,573,574,575,580,581,586,593,594,597,598,601,602,603,614,618,620,622,624,625,629,634,637,638,642,644,646,648,651,655,656,658,660,666,668,672,673,674,675,683,686,687,688 +0402_00184 10,11,15,19,20,179,180,256,284,285,286,287,300,309,333,334,341,342,345,352,353,356,357,371,372,377,378,381,382,383,385,394,407,417,421,431,435,438,441,442,444,447,450,453,465,471,491,494,499,503,521,525,536,542,543,546,547,549,550,553,554,557,565,571,574,575,579,580,583,585,591,593,596,598,600,601,604,607,608,609,618,619,620,624,634,635,638,639,641,642,644,652,653,656,661,665,666,668,669,672,673,678,679,680,681,682,683,684,685,686,687,689,690,692,693,699,700,704,705,709,710,711,736,738,743,799,801,806 +0402_00185 10,11,15,19,20,284,285,286,287,300,309,333,345,346,352,353,366,381,394,407,421,441,444,453,529,536,580,583,593,618,638,644,681,684,685,692,696 +0402_00186 10,11,12,15,16,19,20,21,22,31,144,147,179,181,182,256,257,284,285,286,287,300,309,315,333,340,342,345,346,347,352,353,356,359,366,367,371,372,373,374,376,377,380,382,385,388,390,391,392,393,394,397,398,400,401,404,406,407,408,412,417,419,421,426,435,436,440,442,443,444,446,447,448,450,451,452,454,457,465,473,483,485,488,489,492,494,496,503,505,507,517,520,522,524,528,531,536,539,540,541,546,547,550,554,556,561,568,572,573,577,581,583,586,593,594,597,602,613,614,615,618,622,625,629,637,638,639,640,644,646,647,648,651,655,657,658,663,664,673,674,675,681,683,684,691,692,703 +0402_00187 10,11,19,20,21,284,285,287,309,333,340,342,345,347,353,367,407,421,433,444,463,536,538,568,572,580,582,583,618,638,640,643,664,680,681,682,685,687,690,691,694,702 +0402_00188 10,11,15,16,19,20,144,146,147,256,257,284,285,286,287,300,309,333,341,345,346,352,353,356,358,359,366,371,373,374,376,377,380,381,388,390,391,393,394,397,400,401,404,407,417,419,421,432,436,438,441,442,443,444,446,447,448,450,451,453,454,473,483,485,486,488,489,491,492,496,500,503,505,507,520,522,524,528,529,536,539,540,541,546,547,548,557,561,570,571,573,580,581,586,593,597,598,600,612,614,618,637,638,639,642,644,655,656,658,666,675,683,686 +0402_00189 10,11,12,15,19,20,179,180,256,284,285,286,287,300,309,333,334,339,341,342,345,346,352,353,356,357,366,371,372,381,382,383,385,394,407,417,421,431,435,441,442,444,447,453,465,471,491,499,517,521,525,529,536,537,542,543,549,550,553,557,565,567,571,574,575,579,580,583,585,591,593,596,598,600,604,607,608,609,618,619,620,634,635,638,641,642,652,656,661,665,668,669,678,679,680,681,684,685,689,690,692,693,697,699,704,705,709,710,711,715,778 +0402_00190 10,11,12,19,20,21,22,179,182,186,189,284,285,287,309,333,340,342,345,347,348,353,367,368,381,406,407,564,568,572,583,611,615,618,638,640,662,663,664,680,681,682,690,691,701,702 +0402_00191 10,11,15,19,20,179,181,182,256,257,284,285,286,287,300,309,333,334,345,346,352,353,356,357,359,366,371,372,373,374,377,381,382,385,388,391,393,394,397,400,401,404,407,417,419,421,431,435,436,440,441,442,443,444,446,447,448,450,452,453,454,465,471,473,483,491,492,494,496,503,507,517,521,522,524,525,528,529,531,536,539,540,541,546,547,549,550,553,554,556,557,565,571,574,575,577,578,579,580,581,583,585,586,593,596,598,600,601,604,608,609,614,618,619,620,624,625,629,634,635,638,639,641,642,644,646,647,656,657,658,661,665,666,668,669,672,673,674,678,679,681,684,685,692,694,695,696,703,709,710 +0402_00192 10,11,19,20,21,179,182,284,285,287,309,333,340,342,345,347,348,353,367,368,381,406,407,564,568,572,583,615,618,638,640,662,663,664,680,681,682,690,691,702 +0402_00193 10,11,15,19,20,284,285,286,287,309,345,346,352,353,366,375,381,391,392,407,421,441,444,453,537,541,567,603,660 +0402_00194 10,11,19,20,21,144,147,284,285,287,309,333,340,342,345,347,353,367,381,406,407,421,441,444,453,463,536,538,568,572,580,582,583,615,618,638,640,643,663,664,680,681,682,685,687,690,691,693,694,702,706 +0402_00195 10,11,12,19,20,21,179,180,256,284,285,287,309,333,334,340,342,345,347,353,356,357,367,371,372,381,382,383,385,407,417,421,431,435,441,442,444,447,453,463,471,491,499,517,521,525,536,538,542,543,549,553,557,565,568,571,572,574,575,579,580,583,585,591,596,598,600,604,607,609,618,619,620,635,638,641,642,652,656,661,664,665,668,669,678,679,680,681,685,689,690,691,693,697,699,702,705,709,710,711,715,778 +0402_00196 10,11,19,20,21,179,182,284,285,287,309,333,340,342,345,347,348,353,367,368,381,406,407,564,568,572,583,615,618,638,640,662,663,664,681,682,691 +0402_00197 10,11,19,20,21,284,285,287,309,333,340,342,345,347,353,367,407,568,572,618,638,640,664,682 +0402_00198 10,11,19,20,21,284,285,287,309,333,340,342,345,347,353,367,407,568,572,618,638,640,664,682 +0402_00199 10,11,15,19,20,284,285,286,287,300,309,333,339,341,345,346,352,353,366,375,381,394,407,421,441,444,453,529,536,537,567,580,618,638,644 +0402_00200 10,11,19,20,21,179,182,284,285,287,309,333,340,342,345,347,353,367,381,406,407,564,568,572,583,615,618,638,640,662,663,664,680,681,682,690,691,702 +0402_00201 10,11,12,15,19,20,21,179,182,284,285,286,287,300,309,333,339,340,341,342,345,346,347,348,352,353,366,367,368,375,381,391,393,394,406,407,421,440,444,452,529,541,564,567,568,572,583,593,614,615,616,618,638,639,640,644,646,647,657,660,662,663,664,680,681,682,683,684,690,691,692,702,703,704 +0402_00202 10,11,12,19,20,21,284,285,287,309,333,345,353,381,407,421,441,444,453,536,580,583,618,638,680,681,685,689,690,693,697,699,705 +0402_00203 10,11,12,19,20,21,22,179,182,284,285,287,309,333,340,342,345,347,348,353,367,368,381,406,407,421,433,444,463,536,538,564,568,572,580,582,583,606,611,615,618,638,640,643,662,663,664,680,681,682,685,687,690,691,694,701,702 +0402_00204 10,11,15,16,17,19,20,144,146,147,179,181,182,256,257,258,259,285,286,287,300,333,341,352,353,356,358,359,360,376,377,378,379,380,382,385,387,388,389,390,391,393,394,397,400,401,404,417,419,421,432,438,439,440,442,443,444,450,451,452,454,465,473,483,485,486,488,489,494,495,496,500,505,507,520,524,528,531,536,537,539,546,548,550,554,556,561,570,573,581,586,594,597,602,603,612,614,622,625,629,637,646,648,651,655,658,674,675 +0402_00205 10,11,12,19,20,21,22,179,182,186,189,284,285,287,309,333,340,342,345,347,348,353,367,368,381,406,407,564,568,572,583,611,615,618,638,640,662,663,664,680,681,682,690,691,701,702 +0402_00206 10,11,19,20,21,179,180,256,284,285,287,309,333,334,342,345,353,356,357,371,372,381,382,383,385,407,417,421,431,435,441,442,444,447,453,471,491,494,499,521,525,536,542,543,549,553,554,557,565,571,574,575,576,579,580,583,585,591,596,598,600,604,607,609,618,619,620,624,635,638,640,641,642,652,654,656,661,665,668,669,672,673,678,679,680,681,682,685,687,689,690,691,693,699,700,702,705,709,710,711,736,741,799,804 +0402_00207 10,11,19,20,21,179,180,256,284,285,287,309,333,334,342,345,353,356,357,371,372,381,382,383,385,407,417,421,431,435,441,442,444,447,453,471,491,494,499,517,521,525,536,542,543,545,549,553,554,557,565,568,571,574,575,576,579,580,582,583,585,591,596,598,604,607,609,618,619,620,624,626,632,635,638,640,641,642,643,652,654,656,661,664,665,668,669,672,673,678,679,680,681,682,685,687,689,690,691,693,694,699,700,702,705,706,709,710,711,715,736,741,757,762,778,799,804,820,825 +0402_00208 10,11,15,16,19,20,21,284,285,286,287,300,309,333,339,341,345,346,352,353,366,375,381,391,393,394,407,421,440,441,444,452,453,529,536,537,541,567,580,583,593,603,614,618,638,644,646,647,657,660,681,684,685,686,692,694,695,696 +0402_00209 10,11,12,15,16,19,20,284,285,286,287,300,333,339,341,345,346,352,353,366,375,381,391,392,394,421,441,444,453,529,536,537,541,567,580,583,593,614,638,644,680,681,684,685,690,693 +0402_00210 10,11,19,20,21,179,182,284,285,287,309,333,340,342,345,347,348,353,367,368,381,406,407,564,568,572,583,615,618,638,640,662,663,664,681,682,691 +0402_00211 10,11,19,20,21,284,285,287,309,333,340,342,345,347,353,367,407,421,437,444,449,463,536,538,568,572,580,582,583,618,638,640,643,664,681,682,685,687,694 +0402_00212 10,11,12,19,20,21,179,180,256,284,285,287,309,333,334,340,342,345,347,353,356,357,367,371,372,375,381,382,383,385,406,407,417,421,431,435,441,442,444,447,453,463,471,477,491,499,517,521,525,536,538,542,543,545,549,553,557,565,566,568,571,572,574,575,579,580,583,585,590,591,595,596,598,600,604,605,607,609,618,619,620,627,631,632,635,638,641,642,652,656,661,663,664,665,667,668,669,678,679,680,681,682,685,689,690,691,693,694,697,699,700,701,702,705,706,709,710,711,715,736,762,778,799,825 +0402_00213 10,11,19,20,284,285,287,309,333,340,342,345,347,353,367,375,381,407,421,441,444,453,463,536,538,568,572,580,618,638,664 +0402_00214 10,11,12,15,19,20,179,180,284,285,286,287,300,309,333,334,336,345,346,352,353,366,381,394,407,421,441,444,453,529,536,580,583,593,618,638,644,680,681,684,685,689,690,693,699,700,705,709,710,711,777 +0402_00215 10,11,15,16,17,19,20,284,285,286,287,300,309,333,339,341,345,346,352,353,366,376,381,391,394,407,419,421,441,444,451,453,454,488,529,536,537,567,580,583,593,618,638,644,681,684,685,692,696 +0402_00216 10,11,12,13,15,16,17,19,20,21,179,180,181,182,186,188,189,193,256,257,258,259,260,284,285,286,287,300,309,333,334,339,341,345,346,352,353,356,357,358,359,360,366,371,372,373,374,376,377,378,379,380,381,382,385,387,388,389,390,391,393,394,397,400,401,404,407,417,419,421,431,432,435,436,438,439,440,441,442,443,444,446,447,448,450,451,452,453,454,465,471,473,483,485,486,488,489,491,492,494,495,496,500,503,505,507,517,520,521,522,524,525,528,529,531,536,537,539,540,541,546,547,548,550,553,554,556,557,561,565,567,570,571,573,578,579,580,581,583,585,586,593,594,596,597,598,600,601,602,603,604,608,609,612,614,618,619,622,624,625,629,634,635,637,638,641,644,646,647,648,655,657,658,660,661,665,666,669,672,673,674,675,678,679,680,681,683,684,685,686,689,691,693,694,695,696,705,708,709,710,711,717,780 +0402_00217 10,11,12,19,20,21,22,179,182,186,189,284,285,287,309,333,340,342,345,347,348,353,367,368,381,406,407,564,568,572,583,611,615,618,638,640,662,663,664,680,681,682,690,691,701,702 +0402_00218 10,11,12,19,20,21,179,180,256,284,285,287,309,333,334,340,342,345,347,353,356,357,367,371,372,381,382,383,385,407,417,421,431,435,441,442,444,447,453,463,471,491,499,517,521,525,536,538,542,543,549,553,557,565,568,571,572,574,575,579,580,583,585,591,596,598,600,604,607,609,618,619,620,635,638,641,642,652,656,661,664,665,668,669,678,679,680,681,682,685,689,690,691,693,694,697,699,700,702,705,706,709,710,711,736,799 +0402_00219 10,11,15,19,20,179,181,182,256,257,284,285,286,287,333,334,345,346,352,353,356,357,359,366,371,372,373,374,375,377,381,385,388,391,392,397,398,404,417,419,421,431,435,436,441,442,443,444,446,447,448,450,453,454,465,471,473,483,491,492,494,496,503,507,517,521,522,524,525,531,536,539,540,541,546,547,549,550,553,554,556,557,565,571,574,575,577,578,579,580,581,583,585,586,593,596,598,600,601,604,608,609,614,619,620,624,625,629,634,635,638,639,641,642,656,657,658,661,665,666,669,672,673,674,678,679,681,684,685,692,696,703,709,710 +0402_00220 10,11,12,19,20,21,34,179,180,256,284,285,287,309,333,334,342,345,353,356,357,367,371,372,375,381,382,383,385,406,407,409,417,421,431,435,441,442,444,447,453,459,460,471,477,491,499,517,521,525,536,542,543,545,549,553,557,565,566,568,571,574,575,579,580,583,585,590,595,596,598,600,604,605,607,609,618,619,620,627,631,635,638,641,642,652,656,661,663,665,667,669,678,679,680,681,685,689,690,691,693,694,697,699,700,701,702,705,706,709,710,711,715,736,762,778,799,825 +0402_00221 10,11,15,16,19,20,144,146,147,256,257,284,285,286,287,300,309,333,339,341,345,346,352,353,356,358,359,366,371,373,374,376,377,380,381,388,390,391,393,394,397,400,401,404,407,417,419,421,432,436,438,441,442,443,444,446,447,448,450,451,453,454,473,483,485,486,488,489,491,492,496,500,503,505,507,520,522,524,528,529,536,537,539,540,541,546,547,548,557,561,567,570,571,573,580,583,586,593,594,596,597,600,608,609,612,614,618,637,638,641,644,655,658,666,675,681,683,684,685,686,692,696,703 +0402_00222 10,11,12,15,19,20,21,284,285,286,287,333,340,342,345,346,347,352,353,366,367,375,381,391,392,406,421,441,444,453,536,541,567,580,582,593,614,615,616,638,640,643,660,683,686 +0402_00223 10,11,15,19,20,144,146,147,284,285,286,287,300,309,333,339,341,345,346,352,353,366,381,391,393,394,407,421,441,444,453,529,536,537,541,567,580,583,593,603,614,618,638,644,657,660,681,684,685,692,696 +0402_00224 10,11,12,13,19,20,21,22,23,179,182,186,189,193,196,284,285,287,309,333,340,342,345,347,348,353,367,368,381,406,407,564,568,572,583,611,615,618,638,640,662,663,664,680,681,682,690,691,701,702 +0402_00225 10,11,15,19,20,144,146,147,284,285,286,287,300,309,333,339,341,345,346,352,353,366,381,391,393,394,407,421,441,444,453,529,536,537,541,567,580,583,593,603,614,618,638,644,657,660,681,684,685,692,696 +0402_00226 10,11,15,19,20,179,180,256,284,285,286,287,300,309,333,334,341,345,352,353,356,357,371,372,377,378,381,385,394,407,417,421,431,435,438,441,442,444,447,450,453,465,471,491,494,503,517,521,525,536,546,547,549,550,553,554,557,565,571,574,575,579,580,583,585,593,596,598,600,601,604,608,609,618,619,620,624,634,635,638,641,642,644,656,661,665,666,668,669,672,673,678,679,680,681,684,685,689,690,692,693,696,699,704,705,708,709,710,711,717,780 +0402_00227 10,11,19,20,21,144,147,179,182,284,285,287,309,333,340,342,345,347,348,353,367,368,381,406,407,564,568,572,583,611,615,618,638,640,662,663,664,680,681,682,690,691,701,702 +0402_00228 10,11,15,16,19,20,284,285,286,287,300,309,333,339,341,345,346,352,353,366,376,381,391,393,394,407,421,441,444,452,453,529,536,537,541,561,567,580,583,593,614,618,638,644,646,647,655,680,681,684,685,690,693 +0402_00229 10,11,12,13,15,16,17,19,20,21,22,23,31,32,34,144,146,147,151,154,179,181,182,256,257,258,259,284,285,286,287,294,300,309,315,333,334,335,340,341,342,345,346,347,350,352,353,354,356,358,359,360,366,367,369,374,375,376,377,378,379,380,385,387,388,389,390,391,392,393,394,397,398,404,406,407,408,412,414,417,419,421,426,432,438,439,440,442,443,444,448,450,451,452,454,457,463,465,473,483,485,486,488,492,496,500,505,507,520,522,524,529,531,536,538,539,541,546,548,550,556,561,567,568,570,572,573,580,581,583,586,593,594,597,602,612,613,614,615,618,622,629,637,638,639,640,644,646,647,655,657,658,660,663,664,675,681,682,683,684,687,691,692,703,709,712 +0402_00230 10,11,12,15,19,20,21,22,179,182,284,285,286,287,300,309,333,339,340,341,342,345,346,347,348,352,353,366,367,368,375,381,391,393,394,406,407,421,440,441,444,452,453,463,529,536,538,541,564,567,568,572,583,593,606,614,615,616,618,638,639,640,644,646,647,657,660,662,663,664,680,681,682,683,684,690,691,692,702,703,704 +0402_00231 10,11,15,16,19,20,179,181,182,256,257,284,285,286,287,300,309,333,334,345,346,347,352,353,356,357,359,366,367,371,373,374,376,377,380,382,385,388,390,391,393,394,397,400,401,404,407,417,419,421,431,436,440,442,443,444,446,447,448,450,451,452,454,465,473,483,485,488,489,492,494,496,505,507,520,522,524,528,529,531,536,539,541,546,549,550,554,556,561,572,573,574,577,581,582,586,594,597,600,602,614,618,622,625,629,637,639,643,646,647,648,651,655,658,668,673,674,675 +0402_00232 10,11,15,19,20,144,146,147,284,285,286,287,300,309,333,339,340,341,342,345,346,347,352,353,366,367,381,391,393,394,407,421,441,444,453,529,536,537,541,567,572,580,583,593,603,614,618,638,639,644,657,660,681,682,684,685,687,692,696 +0402_00233 10,11,12,19,20,21,22,179,182,186,189,284,285,287,309,333,340,342,345,347,348,353,367,368,381,406,407,564,568,572,583,611,615,618,638,640,662,663,664,680,681,682,690,691,701,702 +0402_00234 10,11,19,20,284,285,287,309,333,334,336,345,347,353,367,375,381,407,421,441,444,453,536,572,580,582,618,638,640,643,709 +0402_00235 10,11,19,20,284,285,287,309,333,334,338,342,345,353,375,381,407,421,441,444,453,463,536,538,568,580,618,638,664,709 +0402_00236 10,11,19,20,21,179,182,284,285,287,309,333,340,342,345,347,353,367,381,406,407,564,568,572,583,615,618,638,640,662,663,664,680,681,682,690,691,702 +0402_00237 10,11,12,15,16,17,19,20,21,144,146,147,151,154,256,257,284,285,286,287,300,301,309,333,340,342,345,346,347,352,353,359,360,366,367,374,376,380,390,391,394,397,404,406,407,419,421,423,439,440,443,444,448,451,452,454,468,473,485,487,488,492,495,497,505,507,516,518,520,522,537,541,561,567,568,570,572,573,583,593,597,603,612,613,614,615,618,637,638,639,640,645,655,660,663,664,681,682,683,684,691,692,703 +0402_00238 10,11,12,15,16,17,19,20,21,31,144,146,147,151,154,179,181,182,256,257,258,259,284,285,286,287,300,309,315,333,340,341,342,345,346,347,352,353,356,358,359,360,366,367,374,376,377,378,379,380,385,387,388,389,390,391,392,394,397,398,404,406,407,408,412,417,419,426,432,438,439,442,443,448,450,451,454,457,465,473,483,485,486,488,492,496,500,505,507,520,522,524,531,539,541,546,548,550,556,561,567,568,570,572,573,583,586,593,594,597,602,612,613,614,615,618,622,629,637,638,639,640,655,657,658,660,663,664,675,681,682,683,684,691,692,703 +0402_00239 10,11,12,19,20,21,22,144,147,179,182,284,285,287,309,333,340,342,345,347,348,353,367,368,381,406,407,564,568,572,583,611,615,618,638,640,662,663,664,680,681,682,690,691,701,702 +0402_00240 10,11,15,16,19,20,284,285,286,287,300,309,345,346,352,353,366,375,376,381,391,392,394,407,419,421,441,444,451,453,489,520,537,541,561,567,597,603,655,660 +0402_00241 10,11,15,16,19,144,146,147,284,285,286,287,300,345,346,352,353,366,375,376,391,392,393,394,419,421,440,444,451,452,489,520,537,541,561,570,597,603,612,637,644,648,655 +0402_00242 10,11,19,20,21,144,147,284,285,287,309,333,340,342,345,347,353,367,381,406,407,421,433,441,444,453,463,536,538,568,572,580,582,583,589,606,615,618,638,640,643,663,664,680,681,685,687,690,691,693,694,702,706 +0402_00243 10,11,12,19,20,21,179,180,256,284,285,287,309,333,334,340,342,345,347,353,356,357,367,371,372,375,381,382,383,385,406,407,417,421,431,435,441,442,444,447,453,463,471,477,491,499,517,521,525,536,538,542,543,545,549,553,557,565,566,568,571,572,574,575,579,580,583,585,590,591,595,596,598,600,604,605,607,609,618,619,620,627,631,632,635,638,641,642,652,656,661,663,664,665,667,668,669,678,679,680,681,682,685,689,690,691,693,694,697,699,700,701,702,705,706,709,710,711,715,736,762,778,799,825 +0402_00244 10,11,19,20,21,179,182,284,285,287,309,333,340,342,345,347,353,367,406,407,568,572,583,615,618,638,640,663,664,680,681,682,690,691,702 +0402_00245 10,11,12,15,19,20,21,284,285,286,287,300,309,333,345,346,352,353,366,381,391,393,394,407,421,440,441,444,452,453,529,536,537,541,567,580,583,593,603,614,618,638,644,646,647,657,660,680,681,684,685,689,690,693,697,699,705 +0402_00246 10,19,20,21,34,284,285,287,294,309,345,347,350,353,354,367,369,407,409,415,458,459,460,466,572 +0402_00247 10,11,15,19,20,179,181,182,256,257,284,285,286,287,309,333,334,345,346,352,353,356,357,359,366,371,372,373,374,377,381,385,388,391,397,404,407,417,419,421,431,435,436,441,442,443,444,446,447,448,450,453,454,465,471,473,483,491,492,494,496,503,507,517,521,522,524,525,531,536,539,540,541,546,547,549,550,553,554,556,557,565,571,574,575,578,579,580,583,585,586,593,596,598,600,601,604,608,609,614,618,619,620,624,629,634,635,638,641,642,656,657,658,661,665,666,668,669,672,673,678,679,683,684,686,709,711 +0402_00248 10,11,19,20,284,285,287,309,333,345,353,375,381,407,417,421,435,441,442,444,447,453,517,525,554,574,600,620,668,672,673 +0402_00249 10,11,12,19,20,21,179,180,256,284,285,287,309,333,334,342,345,353,356,357,367,371,372,375,381,382,383,385,406,407,417,421,431,435,441,442,444,447,453,471,477,491,494,499,517,521,525,536,542,543,545,549,553,554,557,565,566,568,571,574,575,579,580,583,585,590,591,595,596,598,600,604,605,607,609,618,619,620,624,627,631,632,635,638,641,642,652,656,661,663,664,665,667,668,669,672,673,678,679,680,681,682,685,687,689,690,691,693,694,699,700,702,705,706,709,710,711,715,736,762,778,799,825 +0402_00250 10,11,19,20,284,285,287,309,333,342,345,353,375,381,407,421,433,441,444,453,536,580,583,618,638,681,685,687,688 +0402_00251 10,11,19,20,21,144,147,256,257,284,285,287,309,333,342,345,347,353,356,367,371,372,381,382,385,406,407,410,417,421,433,435,441,442,444,447,453,463,471,477,491,494,499,517,521,525,536,538,542,543,549,553,554,557,565,566,568,571,572,574,575,579,580,583,585,590,595,596,598,600,604,605,606,607,609,615,618,620,621,624,627,633,635,638,641,642,652,656,661,663,664,665,667,668,669,672,673,678,679,680,681,685,690,691,693,694,695,702,706,707 +0402_00252 10,11,15,19,20,21,284,285,286,287,309,345,346,347,352,353,366,367,381,391,392,407,421,441,444,453,537,541,567,572,603,657,660 +0402_00253 10,11,15,19,20,21,284,285,286,287,300,309,333,339,341,345,346,347,352,353,366,367,375,381,394,406,407,421,441,444,453,529,536,537,567,582,615,616,618,640,643,644 +0402_00254 10,11,12,15,19,20,21,179,182,284,285,286,287,300,309,333,339,340,341,342,345,346,347,348,352,353,366,367,368,375,381,391,393,394,406,407,421,440,444,452,529,541,564,567,568,572,583,593,614,615,616,618,638,639,640,644,646,647,657,660,662,663,664,680,681,682,683,684,690,691,692,702,703,704 +0402_00255 10,11,19,20,21,144,147,284,285,287,309,333,340,342,345,347,353,367,381,406,407,421,437,441,444,449,453,463,536,538,568,572,580,582,583,615,618,638,640,643,663,664,680,681,682,685,687,690,691,693,694,702,706 +0402_00256 10,11,19,20,179,180,256,284,285,287,309,333,334,342,345,353,356,357,371,372,381,382,383,385,407,417,421,431,435,441,442,444,447,453,471,491,494,499,517,521,525,536,542,543,549,553,554,557,565,571,574,575,579,580,583,585,591,596,598,600,604,607,609,618,619,620,624,635,638,641,642,652,656,661,665,668,669,672,673,678,679,680,681,682,685,687,689,690,693,699,700,705,709,710,711,736,799 +0402_00257 10,11,19,20,144,147,256,257,284,285,287,309,333,334,345,347,353,356,357,367,371,372,381,382,385,406,407,410,417,421,431,435,437,441,442,444,447,449,453,471,477,491,494,499,517,521,525,536,542,543,549,553,554,557,565,566,571,574,575,576,580,582,589,590,595,598,600,605,607,615,618,620,621,624,626,627,633,638,640,642,643,652,656,667,668,672,673,682,687,688,709 +0402_00258 10,11,12,19,20,21,22,144,147,179,182,284,285,287,309,333,340,342,345,347,348,353,367,368,381,406,407,564,568,572,583,611,615,618,638,640,662,663,664,680,681,682,690,691,701,702 +0402_00259 10,11,19,20,179,180,256,284,285,287,309,333,334,342,345,353,356,357,371,372,381,382,383,385,407,417,421,431,435,441,442,444,447,453,471,491,494,499,517,521,525,536,542,543,549,553,554,557,565,571,574,575,579,580,583,585,591,596,598,600,604,607,609,618,619,620,624,635,638,641,642,652,656,661,665,668,669,672,673,678,679,680,681,685,689,690,691,693,694,699,702,705,706,709,710,711,715,778 +0402_00260 10,11,12,15,19,20,21,179,182,284,285,286,287,300,309,333,339,340,341,342,345,346,347,348,352,353,366,367,368,375,381,391,393,394,406,407,421,440,444,452,529,541,564,567,568,572,583,593,614,615,616,618,638,639,640,644,646,647,657,660,662,663,664,680,681,682,683,684,690,691,692,702,703,704 +0402_00261 10,11,12,15,16,17,19,20,144,146,147,256,257,284,285,286,287,300,309,333,339,341,345,346,352,353,356,358,359,366,371,373,374,376,377,380,381,388,390,391,393,394,397,400,401,404,407,417,419,421,432,436,438,440,441,442,443,444,446,447,448,450,451,452,453,454,473,483,485,486,488,489,491,492,496,500,503,505,507,520,522,524,528,529,536,537,539,540,541,546,547,548,557,561,567,570,571,573,580,581,583,586,593,594,596,597,600,603,608,609,612,614,618,637,638,641,644,646,647,655,657,658,660,666,675,681,683,684,685,686,692,696,703 +0402_00262 10,11,12,13,15,16,17,19,20,21,22,31,32,144,146,147,151,154,158,161,179,181,182,184,185,186,256,257,258,259,284,285,286,287,300,309,315,333,334,340,341,342,345,346,347,352,353,356,358,359,360,366,367,374,376,377,378,379,380,385,387,388,389,390,391,392,394,397,398,404,406,407,408,412,417,419,421,426,431,432,435,438,439,440,442,443,444,446,447,448,450,451,452,454,457,465,473,483,485,486,488,491,492,496,500,503,505,507,517,520,522,524,531,536,539,541,546,548,550,554,556,557,561,567,568,570,572,573,580,583,586,593,594,597,600,602,612,613,614,615,618,622,629,637,638,639,640,641,655,657,658,660,663,664,673,674,675,681,682,683,684,691,692,703 +0402_00263 10,11,19,20,21,179,182,284,285,287,309,333,340,342,345,347,353,367,381,406,407,421,441,444,453,463,536,538,568,572,580,582,583,615,618,638,640,643,663,664,680,681,682,685,687,690,691,693,694,702,706 +0402_00264 10,11,12,15,16,19,20,21,22,31,144,147,179,181,182,256,257,284,285,286,287,300,309,315,333,334,340,342,345,346,347,352,353,356,357,359,366,367,371,373,374,375,376,377,380,382,385,388,390,391,392,393,394,397,398,400,401,404,406,407,408,412,417,419,421,426,431,436,440,442,443,444,446,447,448,450,451,452,454,457,465,473,483,485,488,489,492,494,496,505,507,520,522,524,528,531,536,539,541,546,550,554,556,561,568,572,573,577,581,583,586,593,594,597,600,602,613,614,615,618,622,625,629,637,638,639,640,646,647,648,651,655,657,658,663,664,673,674,675,681,683,684,691,692,703 +0402_00265 10,11,15,16,19,20,284,285,286,287,300,309,333,345,346,352,353,366,376,381,391,394,407,419,421,441,444,451,453,454,488,536,580,593,618,638,683,686 +0402_00266 10,11,12,15,16,19,20,284,285,286,287,300,309,333,339,341,345,346,352,353,366,375,381,391,393,394,407,421,440,441,444,452,453,529,536,537,541,567,580,583,593,603,614,618,638,644,646,647,657,660,680,681,684,685,690,693 +0402_00267 10,11,12,13,15,16,17,19,20,21,22,31,32,144,146,147,151,154,179,181,182,186,189,256,257,258,259,284,285,286,287,300,309,315,333,340,341,342,345,346,347,348,352,353,356,358,359,360,366,367,368,374,376,377,378,379,380,381,385,387,388,389,390,391,392,394,397,398,404,406,407,408,412,417,419,426,432,438,439,442,443,448,450,451,454,457,465,473,483,485,486,488,492,496,500,505,507,520,522,524,531,539,541,546,548,550,556,561,564,567,568,570,572,573,583,586,593,594,597,602,612,613,614,615,618,622,629,637,638,639,640,655,657,658,660,662,663,664,675,680,681,682,683,684,690,691,692,702,703 +0402_00268 10,11,15,19,20,284,285,286,287,300,309,333,339,341,345,346,352,353,366,375,381,391,393,394,407,421,440,441,444,452,453,529,536,537,541,567,603,618,644,646,647,657,660 +0402_00269 10,11,12,13,15,16,19,20,21,22,23,31,32,144,147,179,181,182,186,189,256,257,284,285,286,287,300,309,315,333,334,340,342,345,346,347,348,352,353,356,357,359,366,367,368,371,373,374,375,376,377,380,381,382,385,388,390,391,392,393,394,397,398,400,401,404,406,407,408,412,417,419,421,426,431,436,440,442,443,444,446,447,448,450,451,452,454,457,465,473,483,485,488,489,492,494,496,505,507,520,522,524,528,531,536,539,541,546,550,554,556,561,564,568,572,573,577,581,583,586,593,594,597,600,602,613,614,615,618,622,625,629,637,638,639,640,646,647,648,651,655,657,658,662,663,664,673,674,675,680,681,682,683,684,690,691,692,702,703 +0402_00270 10,11,15,19,20,284,285,286,287,300,309,333,345,346,352,353,366,375,381,391,393,394,407,421,440,441,444,452,453,529,536,541,580,593,614,618,638,644,646,647,657,683,686 +0402_00271 10,11,12,15,16,17,19,20,21,31,144,146,147,151,154,179,181,182,256,257,258,259,284,285,286,287,300,309,315,333,340,341,342,345,346,347,352,353,356,358,359,360,366,367,374,376,377,378,379,380,382,385,387,388,389,390,391,392,393,394,397,398,400,401,404,406,407,408,412,417,419,421,426,432,438,439,440,442,443,444,448,450,451,452,454,457,465,473,483,485,486,488,489,492,494,495,496,500,505,507,520,522,524,528,531,536,537,539,541,546,548,550,554,556,561,568,570,572,573,581,583,586,593,594,597,602,603,612,613,614,615,618,622,625,629,637,638,639,640,648,655,657,658,663,664,674,675,681,683,684,691,692,703 +0402_00272 10,11,12,15,16,17,19,20,21,22,31,32,144,146,147,151,154,158,161,179,181,182,256,257,258,259,284,285,286,287,300,309,315,333,340,341,342,345,346,347,348,352,353,356,358,359,360,366,367,368,374,376,377,378,379,380,381,385,387,388,389,390,391,392,394,397,398,404,406,407,408,412,417,419,426,432,438,439,442,443,448,450,451,454,457,465,473,483,485,486,488,492,496,500,505,507,520,522,524,531,539,541,546,548,550,556,561,564,567,568,570,572,573,583,586,593,594,597,602,612,613,614,615,618,622,629,637,638,639,640,655,657,658,660,662,663,664,675,681,682,683,684,691,692,703 +0402_00273 10,11,15,19,20,179,180,256,284,285,286,287,300,309,333,334,341,342,345,352,353,356,357,371,372,377,378,381,382,383,385,394,407,417,421,431,435,438,441,442,444,447,450,453,465,471,491,494,499,517,521,525,536,542,543,544,546,549,550,553,554,557,565,567,571,574,575,579,580,581,583,585,588,591,593,596,598,600,601,604,607,608,609,618,619,620,624,625,634,635,638,639,641,642,652,656,661,665,666,668,669,672,673,674,678,679,680,681,682,684,685,687,689,690,693,699,700,705,709,710,711,736,759,764,799,822,827 +0402_00274 10,11,12,15,16,19,20,21,31,144,147,151,154,179,181,182,256,257,284,285,286,287,300,309,315,333,340,342,345,346,347,352,353,356,359,366,367,371,372,373,374,376,377,379,380,385,388,390,391,392,394,397,398,404,406,407,408,412,417,419,421,426,435,436,439,442,443,446,447,448,450,451,452,454,457,465,473,483,485,488,492,496,503,505,507,517,520,522,524,531,539,540,541,546,547,550,556,561,567,568,572,573,577,583,586,593,594,597,602,613,614,615,618,622,629,637,638,639,640,644,646,647,648,655,657,658,660,663,664,675,681,682,683,684,691,692,703 +0402_00275 10,11,12,13,19,20,21,22,23,144,147,179,182,186,189,193,196,284,285,287,309,333,340,342,345,347,348,353,367,368,381,406,407,564,568,572,583,611,615,618,638,640,662,663,664,680,681,682,690,691,701,702 +0402_00276 10,11,12,15,16,19,20,21,284,285,286,287,300,309,333,339,341,345,346,352,353,366,375,381,391,393,394,407,421,440,441,444,452,453,529,536,537,541,567,570,580,583,593,603,612,614,618,638,644,646,647,657,660,681,684,685,686,692,694,695,696,703 +0402_00277 10,11,12,15,16,19,20,21,34,35,284,285,286,287,294,300,309,333,339,341,345,346,350,352,353,354,366,369,381,394,407,421,441,444,453,529,536,537,567,580,618,638,644 +0402_00278 10,11,15,19,20,284,285,286,287,300,309,345,346,347,352,353,366,367,391,393,394,407,529,541,567,572,644,657,660 +0402_00279 10,11,15,16,19,20,34,284,285,286,287,294,300,309,333,339,341,345,346,350,352,353,354,366,369,381,391,393,394,407,414,421,440,441,444,452,453,529,536,537,541,567,570,603,612,614,644,646,647,657,660 +0402_00280 10,11,12,19,20,21,22,144,147,179,182,284,285,287,309,333,340,342,345,347,348,353,367,368,381,406,407,564,568,572,583,611,615,618,638,640,662,663,664,680,681,682,690,691,701,702 +0402_00281 10,11,15,16,19,20,144,146,147,256,257,284,285,286,287,300,309,333,339,341,345,346,352,353,356,358,359,366,371,373,374,375,376,377,380,381,388,390,391,392,394,397,398,404,407,417,419,421,432,436,438,441,442,443,444,446,447,448,450,451,453,454,473,483,485,486,488,491,492,496,500,503,505,507,520,522,524,529,536,537,539,540,541,546,547,548,557,561,567,570,571,573,580,583,586,593,594,596,597,600,608,609,612,614,618,637,638,641,644,655,658,666,675,681,683,684,685,686,692,696,703 +0402_00282 10,11,15,16,17,19,20,144,146,147,179,181,182,256,257,258,259,284,285,286,287,300,333,341,352,353,356,358,359,360,366,374,376,377,378,379,380,382,385,387,388,389,390,391,393,394,397,400,401,404,417,419,421,432,438,439,440,442,443,444,448,450,451,452,454,465,473,483,485,486,488,489,492,494,495,496,500,505,507,520,522,524,528,529,531,536,537,539,541,546,548,550,554,556,561,570,573,581,586,594,597,602,603,612,614,622,625,629,637,646,648,651,655,658,674,675 +0402_00283 10,11,19,20,21,179,182,284,285,287,309,333,340,342,345,347,348,353,367,368,375,381,406,407,564,568,572,583,611,615,618,638,640,662,663,664,680,681,682,690,691,701,702 +0402_00284 10,11,15,19,20,284,285,286,287,300,309,333,334,336,339,341,345,346,352,353,366,375,381,394,407,421,441,444,453,529,536,537,567,580,618,638,644,709 +0402_00285 10,11,15,16,19,179,181,182,256,257,284,285,286,287,300,333,345,346,352,356,359,366,371,372,373,374,376,377,379,380,385,388,390,391,393,394,397,400,401,404,417,419,421,435,436,439,442,443,446,447,448,450,451,452,454,465,473,483,485,488,489,492,496,503,505,507,517,520,522,524,528,531,539,540,541,546,547,550,556,561,573,577,586,594,597,602,614,622,629,637,644,646,647,648,655,658,675 +0402_00286 10,11,15,19,20,284,285,286,287,300,309,333,339,341,345,346,352,353,366,375,381,394,407,421,441,444,453,529,536,537,567,580,583,593,618,638,644,681,685 +0402_00287 10,11,12,13,19,20,21,22,23,144,147,179,182,186,189,284,285,287,309,333,340,342,345,347,348,353,367,368,381,406,407,564,568,572,583,611,615,618,638,640,662,663,664,680,681,682,690,691,701,702 +0402_00288 10,11,12,15,19,20,21,179,180,256,284,285,286,287,300,309,333,334,339,341,342,345,346,352,353,356,357,366,371,372,381,382,383,385,394,407,417,421,431,435,441,442,444,447,453,471,491,499,517,521,525,529,536,537,542,543,545,549,553,557,565,567,568,571,574,575,579,580,583,585,591,593,596,600,604,607,608,609,618,619,620,632,635,638,641,642,644,652,656,661,664,665,668,669,678,679,680,681,684,685,689,690,692,693,697,699,700,704,705,709,710,711,715,736,762,778,799,825 +0402_00289 10,11,12,19,20,21,179,180,256,284,285,287,309,333,334,342,345,353,356,357,371,372,381,382,383,385,407,417,421,431,435,441,442,444,447,453,471,491,499,517,521,525,536,542,543,545,549,553,557,565,568,571,574,575,579,580,583,585,591,596,598,600,604,607,609,618,619,620,632,635,638,641,642,652,656,661,664,665,668,669,678,679,680,681,685,689,690,691,693,694,697,699,700,702,705,706,709,710,711,715,736,762,778,799,825 +0402_00290 10,11,12,15,16,19,20,21,179,180,256,284,285,286,287,300,302,309,333,334,339,341,342,345,346,352,353,356,357,366,371,372,377,378,381,382,383,385,394,396,402,407,417,421,424,431,435,438,441,442,444,447,450,453,455,456,465,471,491,499,503,515,517,521,525,529,536,537,542,543,544,546,547,549,550,553,557,559,565,567,571,574,575,579,580,583,585,588,591,593,596,600,601,604,607,608,609,618,619,620,634,635,638,641,642,644,650,652,656,661,665,666,668,669,678,679,680,681,684,685,689,690,693,697,699,705,709,710,711,715,738,764,778,801,827 +0402_00291 10,11,12,15,16,17,19,20,21,144,146,147,151,154,179,181,182,256,257,258,259,284,285,286,287,300,309,333,340,341,342,345,346,347,352,353,356,358,359,360,366,367,374,376,377,378,379,380,382,385,387,388,389,390,391,392,393,394,397,398,400,401,404,406,407,417,419,421,432,438,439,440,442,443,444,448,450,451,452,454,465,473,483,485,486,488,489,492,494,495,496,500,505,507,520,522,524,528,531,536,537,539,541,546,548,550,554,556,561,567,568,570,572,573,581,583,586,593,594,597,602,603,612,613,614,615,618,622,625,629,637,638,639,640,646,648,651,655,657,658,660,663,664,674,675,681,682,683,684,691,692,703 +0402_00292 10,11,15,19,20,34,284,285,286,287,294,300,309,333,339,341,345,346,350,352,353,354,366,369,375,381,394,407,413,421,441,444,453,508,529,536,537,567,580,587,618,638,644 +0402_00293 10,11,15,19,20,179,181,182,284,285,286,287,300,309,333,339,341,345,346,352,353,366,381,391,393,394,407,421,441,444,453,529,536,537,541,567,580,583,593,603,614,618,638,644,657,660,680,681,684,685,690,693 +0402_00294 10,11,15,19,20,34,284,285,286,287,294,300,309,333,339,341,345,346,350,352,353,354,366,369,375,381,391,393,394,407,414,421,440,441,444,452,453,529,536,537,541,567,603,618,644,646,647,657,660 +0402_00295 10,11,15,16,19,20,179,181,182,256,257,284,285,286,287,300,333,345,346,352,353,356,359,366,371,372,373,374,376,377,380,382,385,388,390,391,393,394,397,400,401,404,417,419,421,435,436,440,442,443,444,446,447,448,450,451,452,454,465,473,483,485,488,489,492,494,496,503,505,507,517,520,522,524,528,529,531,536,539,540,541,546,547,550,554,556,561,573,577,581,586,594,597,602,614,622,625,629,637,644,646,647,648,651,655,658,673,674,675 +0402_00296 10,11,15,19,20,179,181,182,256,257,284,285,286,287,309,333,341,345,346,352,353,356,358,359,366,371,372,373,374,377,381,385,388,391,397,404,407,417,419,421,432,435,436,438,441,442,443,444,446,447,448,450,453,454,462,465,471,473,483,491,492,494,495,496,503,507,517,521,522,524,525,531,536,537,539,540,541,546,547,549,550,553,554,556,557,565,567,571,574,575,577,578,579,580,583,585,586,593,596,598,600,601,603,604,608,609,614,618,619,620,624,629,634,635,638,641,642,656,657,658,660,661,665,666,668,669,672,673,678,679,680,681,684,685,690,693 +0402_00297 10,11,19,20,284,285,287,309,333,334,338,342,345,353,375,381,407,421,441,444,453,536,580,582,618,638,640,643,709 +0402_00298 10,11,12,19,20,21,179,180,256,284,285,287,309,333,334,342,345,353,356,357,371,372,381,382,383,385,407,417,421,431,435,441,442,444,447,453,471,491,499,517,521,525,542,543,545,549,553,554,557,565,568,571,574,575,579,583,585,591,596,600,604,607,609,618,619,620,632,635,638,641,642,652,656,661,664,665,668,669,672,673,678,679,680,681,689,690,700,709,710,711,715,736,762,778,799,825 +0402_00299 10,11,15,19,20,284,285,286,287,309,333,340,342,345,346,347,352,353,366,367,375,381,391,392,407,421,441,444,453,536,541,567,572,580,582,593,614,618,638,640,643,660,683,686 +0402_00300 10,11,15,19,20,179,181,182,256,257,284,285,286,287,309,333,334,345,346,352,353,356,357,359,366,371,372,373,374,377,381,385,388,391,397,404,407,417,419,421,431,435,436,441,442,443,444,446,447,448,450,453,454,465,471,473,483,491,492,494,496,503,507,517,521,522,524,525,531,536,539,540,541,546,547,549,550,553,554,556,557,565,571,574,575,577,578,579,580,581,583,585,586,593,596,598,600,601,604,608,609,614,618,619,620,624,625,629,634,635,638,639,641,642,656,657,658,661,665,666,668,669,672,673,674,678,679,681,684,685,692,696,703,709,710 +0402_00301 10,11,12,13,15,16,17,19,20,21,22,31,32,144,146,147,151,154,158,161,179,181,182,186,188,189,256,257,258,259,260,261,284,285,286,287,300,309,315,333,334,340,341,342,345,346,347,352,353,356,357,358,359,360,366,367,371,372,373,374,376,377,378,379,380,382,385,387,388,389,390,391,392,393,394,397,398,400,401,404,406,407,408,412,417,419,421,426,431,432,435,436,438,439,440,442,443,444,446,447,448,450,451,452,454,457,465,471,473,483,485,486,488,489,491,492,494,495,496,500,503,505,507,517,520,521,522,524,525,528,529,531,536,537,539,540,541,546,547,548,550,553,554,556,557,561,565,567,568,570,571,572,573,577,578,579,580,581,583,585,586,593,594,596,597,598,600,601,602,603,604,608,609,612,613,614,615,618,619,622,624,625,629,634,635,637,638,639,640,641,647,648,655,657,658,660,661,663,664,665,666,669,672,673,674,675,678,679,681,682,683,684,685,691,692,696,703,709,710 +0402_00302 10,11,15,19,20,34,284,285,286,287,294,300,309,333,339,341,345,346,350,352,353,354,366,369,375,381,394,407,413,421,441,444,453,508,529,536,537,567,580,587,618,638,644 +0402_00303 10,11,15,16,19,144,146,147,256,257,284,285,286,287,300,309,333,339,341,345,346,347,352,353,356,358,359,366,367,371,373,374,376,377,380,388,390,391,393,394,397,400,401,404,407,417,419,432,436,438,442,443,446,447,448,450,451,454,473,483,485,486,488,489,491,492,496,500,503,505,507,520,522,524,528,529,539,540,541,546,547,548,557,561,567,570,571,572,573,583,586,593,594,596,597,600,608,609,612,614,618,637,638,641,644,655,658,666,675,681,683,684,692,703 +0402_00304 10,11,15,16,19,284,285,286,287,300,333,345,346,352,353,366,375,391,393,394,421,440,444,452,529,541,593,614,644,646,647,657 +0402_00305 10,11,12,19,20,21,179,180,256,284,285,287,309,333,334,342,345,353,356,357,371,372,381,382,383,385,407,417,421,431,433,435,441,442,444,447,453,463,471,491,499,517,521,525,536,538,542,543,549,553,557,565,571,574,575,579,580,583,585,591,596,598,600,604,607,609,618,619,620,635,638,641,642,652,656,661,665,668,669,678,679,680,681,685,689,690,693,697,699,705,709,710,711,715,778 +0402_00306 10,11,19,20,284,285,287,309,333,334,338,342,345,353,375,381,407,421,441,444,453,463,536,538,568,580,583,618,638,664,709,711 +0402_00307 10,11,12,15,16,17,19,20,21,31,144,146,147,151,154,179,181,182,256,257,258,259,284,285,286,287,300,309,315,333,340,341,342,345,346,347,352,353,356,358,359,360,366,367,374,376,377,378,379,380,385,387,388,389,390,391,392,394,397,398,404,406,407,408,412,417,419,426,432,438,439,442,443,448,450,451,454,457,465,473,483,485,486,488,492,496,500,505,507,520,522,524,531,539,541,546,548,550,556,561,568,570,572,573,583,586,593,594,597,602,612,613,614,615,618,622,629,637,638,639,640,655,657,658,663,664,675,681,683,684,691,692,703 +0402_00308 1,10,11,12,15,19,20,179,180,256,284,285,286,287,300,309,333,334,339,341,342,345,346,352,353,356,357,366,371,372,381,382,383,385,394,407,417,421,431,435,441,442,444,447,453,471,491,499,517,521,525,529,536,537,542,543,549,553,557,565,567,571,574,575,579,580,583,585,591,593,596,600,604,607,608,609,618,619,620,635,638,641,642,644,652,656,661,665,668,669,678,679,680,681,684,685,689,690,693,697,699,705,709,710,711,715,778 +0402_00309 10,11,12,15,19,20,179,180,256,284,285,286,287,300,309,333,334,339,341,342,345,346,352,353,356,357,366,371,372,381,382,383,385,394,407,417,421,431,435,441,442,444,447,453,471,491,499,517,521,525,529,536,537,542,543,549,553,557,565,567,571,574,575,579,580,583,585,591,593,596,600,604,607,608,609,618,619,620,635,638,641,642,644,652,656,661,665,668,669,678,679,680,681,684,685,689,690,693,697,699,705,709,710,711,715,778 +0402_00310 10,11,12,15,16,19,20,21,144,147,179,181,182,256,257,284,285,286,287,300,309,333,340,342,345,346,347,352,353,356,359,366,367,371,372,373,374,376,377,379,380,385,388,390,391,392,394,397,398,404,406,407,417,419,421,435,436,439,442,443,446,447,448,450,451,452,454,465,473,483,485,488,492,496,503,505,507,517,520,522,524,531,539,540,541,546,547,550,556,561,567,568,572,573,577,583,586,593,594,597,602,613,614,615,618,622,629,637,638,639,640,644,646,647,648,655,657,658,660,663,664,675,681,682,683,684,691,692,703 +0402_00311 10,11,12,19,20,21,179,180,256,284,285,287,309,333,334,342,345,353,356,357,371,372,381,382,383,385,407,417,421,431,435,441,442,444,447,453,471,491,499,517,521,525,536,542,543,549,553,557,565,571,574,575,579,580,583,585,591,596,598,600,604,607,609,618,619,620,635,638,641,642,652,656,661,665,668,669,678,679,680,681,682,685,687,689,690,691,693,694,697,699,700,702,705,706,709,710,711,720,736,757,783,799,820 +0402_00312 10,11,19,20,34,284,285,287,294,309,333,340,342,345,347,350,353,354,367,369,375,381,407,413,421,441,444,453,463,508,536,538,568,572,580,587,618,638,664 +0402_00313 10,11,12,19,20,21,179,180,256,284,285,287,309,333,334,340,342,345,347,353,356,357,367,371,372,381,382,383,385,407,417,421,431,435,441,442,444,447,453,463,471,491,499,517,521,525,536,538,542,543,549,553,557,565,568,571,572,574,575,579,580,583,585,591,596,600,604,607,609,618,619,620,635,638,641,642,652,656,661,664,665,668,669,678,679,680,681,685,689,690,693,697,699,705,709,710,711,715,778 +0402_00314 10,11,19,20,21,179,180,256,284,285,287,309,333,334,342,345,353,356,357,371,372,381,382,383,385,407,417,421,431,435,441,442,444,447,453,471,491,494,499,517,521,525,536,542,543,545,549,553,554,557,565,568,571,574,575,576,579,580,582,583,585,591,596,598,600,604,607,609,618,619,620,624,626,632,635,638,640,641,642,643,652,656,661,664,665,668,669,672,673,678,679,680,681,682,685,687,689,690,693,699,700,705,709,710,711,736,757,762,799,820,825 +0402_00315 10,11,15,16,17,19,179,181,182,186,188,189,256,257,258,259,284,285,286,287,300,333,341,345,346,352,353,356,358,359,360,366,371,373,374,376,377,378,379,380,382,385,387,388,389,390,391,393,394,397,400,401,404,417,419,421,432,436,438,439,440,442,443,444,446,447,448,450,451,452,454,465,473,483,485,486,488,489,492,494,495,496,500,503,505,507,517,520,522,524,528,531,536,537,539,540,541,546,547,548,550,554,556,561,570,573,578,581,586,594,597,602,603,612,614,622,625,629,637,648,655,657,658,674,675 +0402_00316 10,11,12,19,20,21,179,180,256,284,285,287,309,333,334,342,345,353,356,357,367,371,372,375,381,382,383,385,406,407,417,421,431,435,441,442,444,447,453,471,477,491,494,499,521,525,536,542,543,545,549,553,554,557,565,566,568,571,574,575,576,579,580,583,585,590,591,595,596,598,600,604,605,607,609,618,619,620,624,627,631,632,635,638,640,641,642,652,654,656,661,663,664,665,667,668,669,672,673,678,679,680,681,682,685,687,689,690,691,693,694,699,700,701,702,705,706,709,710,711,715,736,741,762,778,799,804,825 +0402_00317 10,11,12,19,20,179,180,256,284,285,287,309,333,334,340,342,345,347,353,356,357,367,371,372,381,385,407,417,421,431,435,441,442,444,447,453,463,471,491,517,521,525,536,538,549,553,557,565,568,571,572,574,575,579,580,583,585,596,598,600,604,609,618,619,620,635,638,641,642,656,661,664,665,668,669,678,679,680,681,685,689,690,693,697,699,705,709,710,711 +0402_00318 10,11,19,20,284,285,287,309,333,334,345,353,375,381,407,417,421,431,435,441,442,444,447,453,525,536,554,574,600,618,620,668,672,673 +0402_00319 10,11,15,16,19,179,181,182,256,257,284,285,286,287,300,333,334,345,346,352,356,357,359,366,371,373,374,375,376,377,379,380,385,388,390,391,393,394,397,400,401,404,417,419,421,431,436,439,442,443,446,447,448,450,451,452,454,465,473,483,485,488,489,492,496,505,507,520,522,524,528,531,539,541,546,550,556,561,573,577,586,594,597,600,602,614,622,629,637,646,647,648,655,658,675 +0402_00320 10,11,19,20,21,179,180,256,284,285,287,309,333,334,342,345,353,356,357,371,372,381,382,383,385,407,417,421,431,435,441,442,444,447,453,471,491,494,499,517,521,525,536,542,543,549,553,554,557,565,571,574,575,576,579,580,582,583,585,591,596,598,600,604,607,609,618,619,620,624,626,635,638,640,641,642,643,652,656,661,665,668,669,672,673,678,679,680,681,682,685,687,689,690,693,699,700,705,709,710,711,720,736,757,783,799,820 +0402_00321 10,11,12,15,19,20,21,179,180,181,182,186,256,257,258,284,285,286,287,300,309,333,334,341,342,345,352,353,356,357,358,359,371,372,377,378,381,382,383,385,386,387,388,391,393,394,397,400,401,404,407,417,419,421,431,432,433,435,438,441,442,443,444,447,450,453,454,462,465,471,473,483,491,494,495,496,498,499,503,507,517,521,524,525,528,531,536,537,539,540,542,543,544,546,547,549,550,553,554,556,557,565,567,571,574,575,577,578,579,580,581,583,585,586,588,591,593,596,598,600,601,603,604,607,608,609,614,618,619,620,624,625,629,634,635,638,641,642,644,652,656,657,658,660,661,665,666,668,669,672,673,674,678,679,680,681,684,685,687,688,689,690,693,697,699,700,705,709,710,711,736,759,764,799,822,827 +0402_00322 10,11,12,15,16,19,20,179,181,182,256,257,284,285,286,287,300,309,333,334,345,346,352,353,356,357,359,366,371,372,373,374,377,381,385,388,391,393,394,397,404,407,417,419,421,431,435,436,440,441,442,443,444,446,447,448,450,452,453,454,465,471,473,483,491,492,494,496,503,507,517,521,522,524,525,529,531,536,537,539,540,541,546,547,550,553,554,556,557,565,567,571,577,578,579,580,581,583,585,586,593,594,596,598,600,601,603,604,608,609,614,619,624,625,629,634,635,641,646,647,657,658,660,661,665,666,669,672,673,674,678,679,684,685,696,709,710 +0402_00323 10,11,15,19,20,284,285,286,287,300,309,333,334,336,339,341,345,346,352,353,366,375,381,394,407,421,441,444,453,529,536,537,567,580,583,593,618,638,644,681,685,709,710 +0402_00324 10,11,12,15,16,19,20,21,144,147,179,181,182,256,257,284,285,286,287,300,309,333,340,342,345,346,347,352,353,356,359,366,367,371,372,373,374,376,377,380,382,385,388,390,391,392,393,394,397,398,400,401,404,406,407,417,419,421,435,436,440,442,443,444,446,447,448,450,451,452,454,465,473,483,485,488,489,492,494,496,503,505,507,517,520,522,524,528,531,536,539,540,541,546,547,550,554,556,561,567,568,572,573,577,581,583,586,593,594,597,602,613,614,615,618,622,625,629,637,638,639,640,644,646,647,648,651,655,657,658,660,663,664,673,674,675,681,682,683,684,691,692,703 +0402_00325 10,11,15,19,20,284,285,286,287,300,309,333,334,336,339,341,345,346,352,353,366,375,381,394,407,421,441,444,453,529,536,537,567,580,583,593,618,638,644,681,685,709,711 +0402_00326 10,11,15,19,20,34,179,180,256,284,285,286,294,300,309,333,341,345,352,354,356,371,372,377,378,384,385,394,409,415,417,435,438,442,447,450,458,459,460,465,466,471,482,491,503,517,521,525,532,533,534,546,547,550,553,557,565,571,579,583,585,593,596,600,601,604,608,609,619,634,635,641,644,661,665,666,669,678,679,680,684,768,831 +0402_00327 10,11,15,19,20,284,285,286,287,300,309,333,334,336,339,341,345,346,352,353,366,375,381,394,407,421,441,444,453,529,536,537,567,580,583,593,618,638,644,681,685,709,710 +0402_00328 10,11,12,15,19,20,21,284,285,286,287,300,309,333,334,335,340,342,345,346,347,352,353,366,367,375,381,391,393,394,407,421,440,441,444,452,453,463,529,536,538,541,567,572,580,581,593,614,618,638,639,640,644,646,647,657,660,683,687,709,712 +0402_00329 10,11,15,19,20,21,144,147,256,257,284,285,286,287,300,309,333,342,345,346,347,352,353,356,366,367,371,372,381,382,385,391,393,394,406,407,410,417,421,433,435,437,440,441,442,444,447,449,452,453,463,465,471,477,491,494,499,517,521,525,529,536,537,538,541,542,543,549,550,553,554,557,565,566,567,571,574,575,579,580,583,585,590,593,595,596,598,600,603,604,605,606,607,608,609,614,615,616,620,621,624,627,629,633,634,635,638,641,642,646,647,652,656,657,660,661,665,667,669,672,673,678,679,681,684,685,692,694,695,696,703 +0402_00330 10,11,12,15,19,20,144,146,147,179,180,256,257,258,284,285,286,287,300,309,333,334,341,342,345,346,352,353,356,357,358,359,366,371,372,373,374,377,378,381,382,383,385,386,387,388,391,393,394,397,400,401,404,407,417,419,421,431,432,435,436,438,441,442,443,444,446,447,448,450,453,454,465,471,473,483,491,492,496,499,503,507,517,521,522,524,525,528,529,531,536,539,540,541,542,543,546,547,549,550,553,556,557,565,571,574,575,577,578,579,580,583,585,586,591,593,596,598,600,601,604,607,608,609,614,618,619,620,629,634,635,638,641,642,644,652,656,657,658,661,665,666,668,669,678,679,680,681,683,684,685,686,689,690,692,693,696,697,698,699,700,703,704,705,708,709,710,711,713,722,736,759,785,799,822 +0402_00331 10,11,12,15,16,19,20,21,144,147,179,181,182,256,257,284,285,286,287,300,309,333,340,342,345,346,347,352,353,356,359,366,367,371,372,373,374,376,377,379,380,385,388,390,391,392,394,397,398,404,406,407,417,419,421,435,436,439,442,443,446,447,448,450,451,452,454,465,473,483,485,488,492,496,503,505,507,517,520,522,524,531,539,540,541,546,547,550,556,561,568,572,573,577,583,586,593,594,597,602,613,614,615,618,622,629,637,638,639,640,644,646,647,648,655,657,658,663,664,675,681,683,684,691,692,703 +0402_00332 10,11,12,15,16,19,20,21,179,180,256,284,285,286,287,300,309,333,334,339,341,345,346,352,353,356,357,366,371,372,381,385,391,393,394,407,417,421,431,435,440,441,442,444,447,452,453,471,491,517,521,525,529,536,537,541,553,557,565,567,570,571,579,580,581,583,585,593,596,600,603,604,608,609,612,614,618,619,635,638,639,641,644,646,647,657,660,661,665,669,678,679,680,681,683,684,685,686,687,688,689,690,693,697,699,705,709,710,711 +0402_00333 10,11,12,19,20,179,180,256,284,285,287,309,333,334,345,353,356,357,371,372,381,385,407,417,421,431,435,441,442,444,447,453,471,491,517,521,525,536,553,557,565,571,579,580,583,585,596,598,600,604,609,618,619,635,638,641,642,656,661,665,669,678,679,680,681,685,689,690,693,697,699,705,709,710,711 +0402_00334 10,11,15,19,20,34,284,285,286,287,294,300,309,333,339,341,345,346,350,352,353,354,366,367,369,375,381,391,393,394,407,413,421,441,444,449,452,453,508,529,536,537,541,567,580,587,603,614,618,638,644,646,647,660 +0402_00335 10,11,15,19,20,179,180,256,284,285,286,287,300,309,333,334,341,345,352,353,356,357,371,372,377,378,381,385,394,407,417,421,431,435,438,441,442,444,447,450,453,465,471,491,494,503,517,521,525,536,546,547,549,550,553,554,557,565,571,574,575,579,580,581,583,585,593,596,598,600,601,604,608,609,618,619,620,624,625,634,635,638,639,641,642,644,656,661,665,666,668,669,672,673,674,678,679,680,681,684,685,689,690,693,699,705,709,710,711,759,822 +0402_00336 10,11,15,19,20,284,285,286,287,300,309,333,334,336,339,341,345,346,352,353,366,375,381,394,407,421,441,444,453,529,536,537,567,580,583,593,618,638,644,681,685,709,711 +0402_00337 10,11,12,15,16,17,19,20,21,144,146,147,151,154,256,257,284,285,286,287,300,309,333,340,341,342,345,346,347,352,353,356,358,359,366,367,374,376,377,379,380,388,390,391,392,394,397,398,404,406,407,417,419,421,432,438,439,440,442,443,444,448,450,451,452,454,465,473,483,485,486,488,492,494,495,496,500,505,507,520,522,524,536,537,539,541,546,548,550,554,561,567,568,570,572,573,581,583,586,593,594,597,603,612,613,614,615,618,625,637,638,639,640,655,657,658,660,663,664,674,675,681,682,683,684,691,692,703 +0402_00338 10,11,12,15,19,20,179,181,182,256,257,284,285,286,287,309,333,334,341,342,345,346,347,352,353,356,357,358,359,366,367,371,373,374,375,377,382,383,385,388,391,397,404,407,417,419,421,431,432,436,437,438,442,443,444,446,447,448,449,450,454,462,465,471,473,483,491,492,494,496,498,499,507,521,522,524,525,531,536,539,540,541,542,544,546,549,550,553,554,556,557,565,567,571,572,574,575,578,579,580,582,583,585,586,588,591,593,596,598,600,601,604,607,608,609,614,618,619,620,624,626,629,634,635,638,639,641,642,643,652,656,657,658,660,661,665,666,668,669,672,678,679,680,681,682,683,684,685,686,687,690,692,703,704,709,710,711,713 +0402_00339 10,11,15,19,20,284,285,286,287,300,309,333,339,341,345,346,352,353,366,375,381,394,407,421,441,444,453,529,536,537,567,580,583,593,618,638,644,680,681,684,685,690,693 +0402_00340 10,11,15,19,20,21,34,179,184,185,284,285,286,287,300,306,333,342,345,352,353,375,394,417,421,435,440,442,444,447,452,459,460,465,499,525,554,600,644,672 +0402_00341 10,11,12,19,20,179,180,256,284,285,287,309,333,334,342,345,353,356,357,371,372,381,382,383,385,407,417,421,431,435,441,442,444,447,453,471,491,499,517,521,525,536,542,543,549,553,557,565,571,574,575,579,580,583,585,591,596,598,600,604,607,609,618,619,620,635,638,641,642,652,656,661,665,668,669,678,679,680,681,685,689,690,691,693,694,697,699,700,702,705,706,709,710,711,736,799 +0402_00342 10,11,15,16,17,19,20,144,146,147,179,181,182,256,257,258,259,284,285,286,287,300,333,341,352,353,356,358,359,360,366,375,376,377,378,379,380,382,385,387,388,389,390,391,392,393,394,397,398,400,401,404,417,419,421,432,438,439,440,442,443,444,450,451,452,454,465,473,483,485,486,488,489,494,495,496,500,505,507,520,522,524,528,531,536,537,539,541,546,548,550,554,556,561,570,573,581,586,594,597,602,603,612,614,622,625,629,637,646,647,648,651,655,658,674,675 +0402_00343 10,11,12,19,20,21,179,180,182,186,256,284,285,287,309,333,340,342,345,347,348,353,356,367,368,371,372,381,382,383,385,406,407,417,435,442,447,471,477,491,499,517,521,525,542,543,549,553,557,564,565,566,568,571,572,574,575,579,583,585,590,591,595,596,600,604,605,607,609,611,615,618,619,620,621,627,633,635,638,640,641,642,652,656,661,662,663,664,665,667,668,669,678,679,680,681,682,690,691,701,702,720,783 +0402_00344 10,11,15,16,17,144,146,147,179,181,182,256,257,258,259,284,285,286,300,333,341,345,346,352,356,358,359,360,366,371,373,374,376,377,378,379,380,385,387,388,389,390,391,393,394,397,400,401,404,417,419,432,436,438,439,442,443,446,447,448,450,451,454,465,473,483,485,486,488,489,492,496,500,503,505,507,520,522,524,528,529,531,539,540,541,546,547,548,550,556,561,570,573,577,586,594,597,602,612,614,622,629,637,644,655,658,675 +0402_00345 10,11,12,15,16,17,19,20,21,31,144,146,147,151,154,179,181,182,186,189,256,257,258,259,284,285,286,287,300,309,315,333,340,341,342,345,346,347,352,353,356,358,359,360,366,367,374,376,377,378,379,380,382,385,387,388,389,390,391,392,393,394,397,398,400,401,404,406,407,408,412,417,419,421,426,432,438,439,440,442,443,444,448,450,451,452,454,457,465,473,483,485,486,488,489,492,494,495,496,500,505,507,520,522,524,528,531,536,537,539,541,546,548,550,554,556,561,567,568,570,572,573,581,583,586,593,594,597,602,603,612,613,614,615,618,622,625,629,637,638,639,640,648,655,657,658,660,663,664,674,675,681,682,683,684,691,692,703 +0402_00346 10,11,12,15,16,19,20,21,144,147,179,181,182,256,257,284,285,286,287,300,309,333,340,342,345,346,347,352,353,356,359,366,367,371,372,373,374,376,377,380,382,385,388,390,391,392,393,394,397,398,400,401,404,406,407,417,419,421,435,436,440,442,443,444,446,447,448,450,451,452,454,465,473,483,485,488,489,492,494,496,503,505,507,517,520,522,524,528,531,536,539,540,541,546,547,550,554,556,561,568,572,573,577,581,583,586,593,594,597,602,613,614,615,618,622,625,629,637,638,639,640,644,646,647,648,651,655,657,658,663,664,673,674,675,681,683,684,691,692,703 +0402_00347 10,11,12,15,19,20,179,180,256,284,285,286,287,300,309,333,334,340,342,345,346,347,352,353,356,357,366,367,371,372,375,382,383,385,394,406,407,417,431,435,442,447,471,477,491,499,517,521,525,529,542,543,545,549,553,557,565,566,567,568,571,572,574,575,579,583,585,590,591,593,595,596,600,604,605,607,608,609,618,619,620,627,631,632,635,638,641,642,644,652,656,661,663,664,665,667,668,669,678,679,680,681,682,684,689,690,691,692,697,699,700,702,709,710,711,715,736,762,778,799,825 +0402_00348 10,11,12,19,20,21,179,180,256,284,285,287,309,333,334,342,345,353,356,357,367,371,372,375,381,382,383,385,406,407,417,421,431,435,441,442,444,447,453,471,477,491,499,517,521,525,536,542,543,545,549,553,557,565,566,568,571,574,575,579,580,583,585,590,591,595,596,598,600,604,605,607,609,618,619,620,627,631,632,635,638,641,642,652,656,661,663,664,665,667,668,669,678,679,680,681,685,689,690,691,693,694,697,699,700,701,702,705,706,709,710,711,715,736,762,778,799,825 +0402_00349 10,11,12,15,16,19,20,144,146,147,179,180,256,257,258,284,285,286,287,300,309,333,334,339,341,342,345,346,352,353,356,357,358,359,366,371,372,373,374,377,378,381,382,383,385,386,387,388,391,393,394,397,400,401,404,407,417,419,421,431,432,435,436,438,441,442,443,444,446,447,448,450,453,454,465,471,473,483,491,492,496,499,503,507,517,521,522,524,525,528,529,531,536,537,539,540,541,542,543,546,547,549,550,553,556,557,565,567,571,574,575,577,578,579,580,583,585,586,591,593,596,600,601,604,607,608,609,614,618,619,620,629,634,635,638,641,642,644,652,656,657,658,661,665,666,668,669,678,679,680,681,683,684,685,689,690,692,693,696,697,698,699,700,703,705,709,710,711,713,722,736,759,785,799,822 +0402_00350 10,11,12,15,16,17,19,20,21,144,146,147,151,154,179,181,182,256,257,258,259,284,285,286,287,300,309,333,340,341,342,345,346,347,352,353,356,358,359,360,366,367,374,376,377,378,379,380,382,385,387,388,389,390,391,392,393,394,397,398,400,401,404,406,407,417,419,421,432,438,439,440,442,443,444,448,450,451,452,454,465,473,483,485,486,488,489,492,494,495,496,500,505,507,520,522,524,528,529,531,536,537,539,541,546,548,550,554,556,561,567,568,570,572,573,581,583,586,593,594,597,602,603,612,613,614,615,618,622,625,629,637,638,639,640,647,648,655,657,658,660,663,664,674,675,681,682,683,684,691,692,703 +0402_00351 10,11,12,15,19,20,21,179,180,256,284,285,286,287,300,309,333,334,342,345,346,352,353,356,357,366,371,372,381,382,383,385,391,393,394,407,417,421,431,435,440,441,442,444,447,452,453,465,471,491,494,499,517,521,525,529,536,537,541,542,543,549,550,553,554,557,565,567,571,574,575,579,580,583,585,591,593,596,598,600,603,604,607,608,609,614,618,619,620,624,629,634,635,638,641,642,646,647,652,656,657,660,661,665,668,669,672,673,678,679,680,681,683,684,685,687,689,690,693,700,705,709,710,711,736,799 +0402_00352 10,11,15,16,17,19,20,144,146,147,179,181,182,256,257,258,259,284,285,286,287,300,333,341,352,353,356,358,359,360,366,375,376,377,378,379,380,382,385,387,388,389,390,391,392,393,394,397,398,400,401,404,417,419,421,432,438,439,440,442,443,444,450,451,452,454,465,473,483,485,486,488,489,494,495,496,500,505,507,520,522,524,528,531,536,537,539,541,546,548,550,554,556,561,570,573,581,586,594,597,602,603,612,614,622,625,629,637,646,647,648,651,655,658,674,675 +0402_00353 10,11,19,20,179,180,256,284,285,287,309,333,342,345,353,356,371,372,382,383,385,407,417,435,442,447,471,491,499,517,521,525,542,543,545,549,553,557,565,568,571,574,575,576,579,583,585,591,596,600,604,607,609,618,619,620,632,635,638,640,641,642,652,654,656,661,664,665,668,669,678,679,680,681,690,691,702,741,762,804,825 +0402_00354 10,11,15,16,19,20,179,181,182,284,285,286,287,300,333,334,336,345,346,352,353,366,375,376,391,393,394,421,440,444,452,529,536,541,561,581,594,614,637,644,646,647,648,651,655 +0402_00355 10,11,15,16,19,20,179,181,182,256,257,284,285,286,287,300,333,334,345,346,352,353,356,357,359,366,371,373,374,375,376,377,380,382,385,388,390,391,393,394,397,400,401,404,417,419,421,431,436,440,442,443,444,446,447,448,450,451,452,454,465,473,483,485,488,489,492,494,496,505,507,520,522,524,528,529,531,536,539,541,546,550,554,556,561,573,577,581,586,594,597,600,602,614,622,625,629,637,646,647,648,651,655,658,673,674,675 +0402_00356 10,11,12,15,19,20,179,181,182,256,257,284,285,286,287,309,333,334,341,342,345,346,347,352,353,356,357,358,359,366,367,371,373,374,375,377,382,383,385,388,391,397,404,407,417,419,431,432,436,438,442,443,446,447,448,450,454,462,465,471,473,483,491,492,496,498,499,507,521,522,524,525,531,539,540,541,542,544,546,549,550,553,556,557,565,567,571,572,574,575,576,578,579,583,585,586,588,591,593,596,600,601,604,607,608,609,614,618,619,620,629,634,635,638,639,640,641,642,652,656,657,658,660,661,665,666,668,669,678,679,680,681,682,683,684,690,692,703,704,709,710,711,713 +0402_00357 10,11,12,15,19,20,284,285,286,287,300,309,333,345,346,352,353,366,381,394,407,421,441,444,453,529,536,580,583,593,618,638,644,680,681,684,685,689,690,693,697,699,705 +0402_00358 10,11,19,20,179,180,256,284,285,287,309,333,342,345,353,356,371,372,382,383,385,407,417,435,442,447,471,491,499,517,521,525,542,543,549,553,557,565,571,574,575,579,583,585,591,596,600,604,607,609,618,619,620,635,638,641,642,652,656,661,665,668,669,678,679,680,681,682,690,720,783 +0402_00359 10,11,12,15,19,20,179,180,256,284,285,286,287,300,309,333,334,340,342,345,346,347,352,353,356,357,366,367,371,372,375,382,383,385,391,393,394,407,417,431,435,442,447,471,491,499,517,521,525,529,541,542,543,549,553,557,565,567,571,572,574,575,579,583,585,591,593,596,600,604,607,608,609,614,618,619,620,635,638,641,642,644,652,656,660,661,665,668,669,678,679,680,681,684,689,690,691,697,699,702,709,710,711,715,778 +0402_00360 10,11,19,20,284,285,287,309,333,334,336,340,342,345,347,353,367,375,381,407,421,441,444,453,463,536,538,568,572,580,583,618,638,664,681,685,709,711 +0402_00361 10,11,12,15,16,17,19,20,21,144,146,147,151,154,179,181,182,256,257,258,259,284,285,286,287,300,309,333,340,341,342,345,346,347,352,353,356,358,359,360,366,367,374,376,377,378,379,380,382,385,387,388,389,390,391,392,393,394,397,398,400,401,404,406,407,417,419,421,432,438,439,440,442,443,444,448,450,451,452,454,465,473,483,485,486,488,489,492,494,495,496,500,505,507,520,522,524,528,531,536,537,539,541,546,548,550,554,556,561,567,568,570,572,573,581,583,586,593,594,597,602,603,612,613,614,615,618,622,625,629,637,638,639,640,648,655,657,658,660,663,664,674,675,681,682,683,684,691,692,703 +0402_00362 10,11,15,16,17,144,146,147,179,181,182,256,257,258,259,284,285,286,300,333,341,352,356,358,359,360,366,374,376,377,378,379,380,385,387,388,389,390,391,393,394,397,400,401,404,417,419,432,438,439,442,443,448,450,451,454,465,473,483,485,486,488,489,492,496,500,505,507,520,522,524,528,529,531,539,541,546,548,550,556,561,570,573,586,594,597,602,612,614,622,629,637,655,658,675 +0402_00363 10,11,19,20,284,285,287,309,333,334,336,340,342,345,347,353,367,375,381,407,421,441,444,453,463,536,538,568,572,580,583,618,638,664,681,685,709,710 +0402_00364 10,11,12,15,19,20,21,179,180,256,284,285,286,287,300,309,333,334,345,346,347,352,353,356,357,366,367,371,372,381,385,391,393,394,407,417,421,431,435,440,441,442,444,447,452,453,463,465,471,491,494,517,521,525,529,536,537,538,541,550,553,554,557,560,565,567,568,571,572,579,580,583,585,593,596,598,600,603,604,608,609,614,619,624,629,634,635,641,646,647,657,660,661,664,665,669,672,673,678,679,680,684,685,689,693,705,709,710,711 +0402_00365 10,11,12,19,20,21,179,185,284,285,287,333,334,336,342,345,353,375,381,406,417,421,433,435,441,442,444,447,453,477,491,499,525,536,554,557,580,582,583,589,600,615,638,641,643,661,672,679,709,711 +0402_00366 10,11,19,20,284,285,287,309,333,334,336,340,342,345,347,353,367,375,381,407,421,441,444,453,463,536,538,568,572,580,583,618,638,664,681,685,709,710 +0402_00367 10,11,15,19,20,34,284,285,286,287,294,300,309,333,339,341,345,346,350,352,353,354,366,369,375,381,391,393,394,407,413,421,440,441,444,452,453,508,529,536,537,541,567,580,587,603,614,618,638,644,646,647,657,660 +0402_00368 10,11,12,15,19,20,179,180,181,182,186,256,257,258,284,285,286,287,309,333,334,341,345,346,352,353,356,357,358,359,366,371,372,373,374,377,378,381,385,386,387,388,391,397,404,407,417,419,421,431,432,435,436,438,441,442,443,444,446,447,448,450,453,454,465,471,473,483,491,492,494,496,503,507,517,521,522,524,525,531,536,539,540,541,546,547,549,550,553,554,556,557,565,571,574,575,577,578,579,580,583,585,586,593,596,598,600,601,604,608,609,614,618,619,620,624,629,634,635,638,641,642,656,657,658,661,665,666,668,669,672,673,678,679,680,681,683,684,685,686,689,690,693,697,698,699,705,709,710,711,713,759,822 +0402_00369 10,11,12,15,16,17,19,20,21,31,144,146,147,151,154,158,161,179,181,182,256,257,258,259,284,285,286,287,300,309,315,333,340,341,342,345,346,347,352,353,356,358,359,360,366,367,374,376,377,378,379,380,385,387,388,389,390,391,392,394,397,398,404,406,407,408,412,417,419,426,432,438,439,442,443,448,450,451,454,457,465,473,483,485,486,488,492,496,500,505,507,520,522,524,531,539,541,546,548,550,556,561,567,568,570,572,573,583,586,593,594,597,602,612,613,614,615,618,622,629,637,638,639,640,655,657,658,660,663,664,675,681,682,683,684,691,692,703 +0402_00370 10,11,15,16,19,179,181,182,256,257,284,285,286,287,300,333,334,345,346,352,353,356,357,359,366,371,372,373,374,377,385,388,391,394,397,404,417,419,421,431,435,436,440,442,443,444,446,447,448,450,452,454,465,471,473,483,491,492,494,496,503,507,517,521,522,524,525,531,536,539,540,541,546,547,550,553,554,556,557,565,571,577,578,579,580,581,583,585,586,593,594,596,598,600,601,604,608,609,614,619,624,625,629,634,635,641,657,658,661,665,666,669,672,673,674,678,679,684,685,696,709,710 +0402_00371 10,11,15,19,20,179,180,256,284,285,286,287,300,302,309,333,334,342,345,352,353,356,357,371,372,382,383,385,394,396,407,417,421,431,435,440,442,444,447,452,465,471,491,494,499,515,517,521,525,536,542,543,549,550,553,554,557,565,571,574,575,579,580,582,583,585,591,593,596,598,600,604,607,608,609,618,619,620,624,626,634,635,638,639,641,642,643,652,656,661,665,668,669,672,673,678,679,680,681,684,685,689,690,693,699,705,709,710,711,757,820 +0402_00372 10,11,15,19,20,284,285,286,287,300,309,333,334,345,346,352,353,366,375,381,391,393,394,407,417,421,431,435,440,441,442,444,447,452,453,465,525,529,536,537,541,554,567,600,603,614,646,647,657,660,672,673 +0402_00373 10,11,15,19,20,284,285,286,287,300,309,333,334,336,345,346,352,353,366,375,381,391,393,394,407,421,440,441,444,452,453,529,536,537,541,567,580,593,603,614,644,646,647,657,660,709 +0402_00374 10,11,12,19,20,21,22,179,180,182,186,189,193,256,257,258,284,285,287,309,333,334,340,342,345,347,348,353,356,357,367,368,371,372,381,382,383,385,386,406,407,410,417,421,431,433,435,441,442,444,447,453,471,477,491,494,499,517,521,525,536,542,543,545,549,553,554,557,564,565,566,568,571,572,574,575,576,579,580,582,583,585,590,591,595,596,598,600,604,605,607,609,611,615,618,619,620,621,623,624,626,627,631,632,633,635,638,640,641,642,643,652,654,656,661,662,663,664,665,667,668,669,672,673,678,679,680,681,682,685,687,689,690,691,693,694,695,697,699,700,701,702,705,706,707,709,710,711,715,720,736,741,757,762,778,783,799,804,820,825 +0402_00375 10,11,12,19,20,21,179,180,256,284,285,287,309,333,334,342,345,353,356,357,367,371,372,375,381,382,383,385,406,407,417,421,431,435,441,442,444,447,453,471,477,491,494,499,517,521,525,536,542,543,549,553,554,557,565,566,571,574,575,576,579,580,582,583,585,590,595,596,598,600,604,605,607,609,618,619,620,624,626,627,635,638,640,641,642,643,652,654,656,661,665,667,668,669,672,678,679,680,681,685,689,690,691,693,699,701,702,705,709,710,711,741,757,804,820 +0402_00376 10,11,12,19,20,179,180,256,284,285,287,309,333,334,345,353,356,357,371,372,375,381,385,407,417,421,431,435,441,442,444,447,453,471,491,494,517,521,525,536,549,553,554,557,565,571,574,575,579,580,583,585,596,598,600,604,609,618,619,620,624,635,638,641,642,656,661,665,668,669,672,673,678,679,680,681,685,689,690,693,697,699,705,709,710,711,713,756,819 +0402_00377 10,11,12,15,16,19,20,179,180,256,284,285,286,287,300,309,333,334,339,341,342,345,346,352,353,356,357,366,371,372,377,378,381,385,394,407,417,421,431,433,435,438,441,442,444,447,450,453,465,471,491,494,503,517,521,525,529,536,537,546,547,550,553,554,557,565,567,571,579,580,581,583,585,593,596,598,600,601,604,608,609,618,619,624,625,634,635,638,641,644,661,665,666,669,672,673,674,678,679,680,681,684,685,687,688,689,690,693,697,699,700,705,709,710,711,759,822 +0402_00378 10,11,12,15,19,179,180,256,284,285,286,287,300,309,333,334,342,345,346,352,353,356,357,366,371,372,382,383,385,394,407,417,431,435,442,447,471,491,499,517,521,525,529,542,543,549,553,557,565,571,574,575,579,583,585,591,593,596,600,604,607,608,609,618,619,620,635,638,641,642,644,652,656,661,665,668,669,678,679,680,681,684,689,690,697,709,710,711,715,778 +0402_00379 10,11,12,19,20,179,180,256,284,285,287,309,333,334,342,345,353,356,357,371,372,381,382,383,385,407,417,421,431,435,441,442,444,447,453,471,491,499,517,521,525,536,542,543,549,553,557,565,571,574,575,579,580,583,585,591,596,600,604,607,609,618,619,620,635,638,641,642,652,656,661,665,668,669,678,679,680,681,685,689,690,693,697,699,700,705,709,710,711,736,799 +0402_00380 10,11,12,19,20,179,180,256,284,285,287,309,333,334,342,345,353,356,357,371,372,381,385,407,417,421,431,433,435,441,442,444,447,453,463,471,491,494,517,521,525,536,538,553,554,557,565,571,579,580,583,585,596,598,600,604,609,618,619,624,635,638,641,642,656,661,665,669,672,673,678,679,680,681,685,689,690,693,697,699,705,709,710,711 +0402_00381 10,11,19,20,284,285,287,309,333,345,353,375,381,407,417,421,435,441,442,444,447,453,517,525,554,565,574,600,620,665,668,672,673 +0402_00382 10,11,12,15,16,17,19,20,144,146,147,179,181,182,256,257,258,259,284,285,286,287,300,333,341,352,353,356,358,359,360,366,375,376,377,378,379,380,382,385,387,388,389,390,391,392,393,394,397,398,400,401,404,417,419,421,432,438,439,440,442,443,444,450,451,452,454,465,473,483,485,486,488,489,494,495,496,500,505,507,520,522,524,528,531,536,537,539,541,546,548,550,554,556,561,570,573,581,586,594,597,602,603,612,614,622,625,629,637,646,647,648,651,655,658,674,675 +0402_00383 10,11,15,19,20,34,144,149,150,179,180,256,284,285,286,287,294,300,306,333,334,345,352,353,354,356,357,371,372,384,385,394,415,417,421,431,435,440,442,444,447,452,458,460,465,466,471,484,491,494,517,521,525,532,533,536,550,553,554,557,565,571,579,580,583,585,593,596,598,600,604,608,609,619,624,634,635,641,661,665,669,672,673,678,679,680,684,685,689,693,705,709,710,711,758,821 +0402_00384 10,11,12,15,16,17,19,20,21,31,144,146,147,151,154,179,181,182,186,189,256,257,258,259,284,285,286,287,300,309,315,333,340,341,342,345,346,347,352,353,356,358,359,360,366,367,374,376,377,378,379,380,385,387,388,389,390,391,392,394,397,398,404,406,407,408,412,417,419,426,432,438,439,442,443,448,450,451,454,457,465,473,483,485,486,488,492,496,500,505,507,520,522,524,531,539,541,546,548,550,556,561,567,568,570,572,573,583,586,593,594,597,602,612,613,614,615,618,622,629,637,638,639,640,655,657,658,660,663,664,675,681,682,683,684,691,692,703 +0402_00385 10,11,12,15,16,19,20,21,144,147,179,181,182,256,257,284,285,286,287,300,309,333,334,340,342,345,346,347,352,353,356,357,359,366,367,371,373,374,375,376,377,380,382,385,388,390,391,392,393,394,397,398,400,401,404,406,407,417,419,421,431,436,440,442,443,444,446,447,448,450,451,452,454,465,473,483,485,488,489,492,494,496,505,507,520,522,524,528,531,536,539,541,546,550,554,556,561,568,572,573,577,581,583,586,593,594,597,600,602,613,614,615,618,622,625,629,637,638,639,640,646,647,648,651,655,657,658,663,664,673,674,675,681,683,684,691,692,703 +0402_00386 10,11,12,15,16,19,144,146,147,179,180,256,257,258,284,285,286,287,300,309,333,334,341,342,345,346,352,353,356,357,358,359,366,371,372,373,374,377,378,382,383,385,386,387,388,391,393,394,397,400,401,404,407,417,419,431,432,435,436,438,442,443,446,447,448,450,454,465,471,473,483,491,492,496,499,503,507,517,521,522,524,525,528,529,531,539,540,541,542,543,546,547,549,550,553,556,557,565,571,574,575,577,578,579,583,585,586,591,593,596,600,601,604,607,608,609,614,618,619,620,629,634,635,638,641,642,644,652,656,657,658,661,665,666,668,669,678,679,680,681,683,684,689,690,692,697,698,699,700,703,709,710,711,713,722,736,759,785,799,822 +0402_00387 10,19,34,284,285,287,294,345,353,354,375,414,421,444 +0402_00388 10,11,12,13,15,16,17,19,20,21,144,146,147,151,153,154,158,160,161,256,257,284,285,286,287,300,333,339,341,345,346,352,353,356,358,359,366,371,373,374,376,377,380,388,390,391,392,393,394,397,400,401,404,417,419,421,432,436,438,440,442,443,444,446,447,448,450,451,452,454,473,483,485,486,488,489,491,492,496,500,503,505,507,520,522,524,528,529,536,537,539,540,541,546,547,548,557,561,570,571,573,580,583,586,593,594,596,597,600,603,608,609,612,614,637,641,644,646,647,655,657,658,666,675,684,685,686,695,696 +0402_00389 10,11,19,20,179,180,256,284,285,287,309,333,334,342,345,347,353,356,357,367,371,372,382,383,385,407,417,421,431,435,437,442,444,447,449,471,491,494,499,517,521,525,536,542,543,549,553,554,557,565,571,574,575,579,580,583,585,591,596,598,600,604,607,609,618,619,620,624,635,638,641,642,652,656,661,665,668,669,672,673,678,679,680,681,685,689,690,693,694,705,706,709,710,711,715,778 +0402_00390 1,10,11,12,15,19,20,179,180,256,284,285,286,287,300,309,333,334,339,341,345,346,352,353,356,357,366,371,372,381,385,394,407,417,421,431,435,441,442,444,447,453,471,491,517,521,525,529,536,537,553,557,565,567,571,579,580,583,585,593,596,600,604,608,609,618,619,635,638,641,644,661,665,669,678,679,680,681,684,685,689,690,693,697,699,705,709,710,711 +0402_00391 10,11,15,19,20,179,180,256,284,285,286,287,302,309,333,341,342,345,352,353,356,371,372,377,378,382,383,385,396,402,407,417,424,435,438,442,447,450,455,456,465,471,491,499,503,515,517,521,525,542,543,546,547,549,550,553,557,559,565,571,574,575,579,583,585,591,593,596,600,601,604,607,608,609,618,619,620,634,635,638,641,642,652,656,661,665,666,668,669,678,679,680,681,683,684,690,722,785 +0402_00392 1,10,11,12,15,19,20,179,180,256,284,285,286,287,300,309,333,334,345,346,352,353,356,357,366,371,372,381,385,391,393,394,407,417,421,431,435,440,441,442,444,447,452,453,465,471,491,494,517,521,525,529,536,537,541,550,553,554,557,565,567,571,579,580,583,585,593,596,598,600,603,604,608,609,614,619,624,629,634,635,641,646,647,657,660,661,665,669,672,673,678,679,680,684,685,689,693,705,709,710,711 +0402_00393 10,11,12,15,19,179,180,256,284,285,286,287,300,309,333,334,342,345,346,352,353,356,357,366,371,372,375,382,383,385,391,393,394,407,417,431,435,442,447,471,491,499,517,521,525,529,541,542,543,549,553,557,565,571,574,575,579,583,585,591,593,596,600,604,607,608,609,614,618,619,620,635,638,641,642,644,652,656,661,665,668,669,678,679,680,681,684,689,690,697,709,710,711,715,778 +0402_00394 10,11,12,19,20,179,180,256,284,285,287,309,333,334,342,345,353,356,357,371,372,381,382,383,385,407,417,421,431,435,441,442,444,447,453,471,491,499,517,521,525,536,542,543,549,553,557,565,571,574,575,579,580,583,585,591,596,598,600,604,607,609,618,619,620,635,638,641,642,652,656,661,665,668,669,678,679,680,681,682,685,687,689,690,693,697,699,705,709,710,711,757,820 +0402_00395 10,11,19,20,284,285,287,309,333,334,336,342,345,353,375,381,407,421,433,441,444,453,463,536,538,580,583,618,638,681,685,709,710 +0402_00396 10,11,12,15,16,17,19,20,21,144,146,147,151,154,179,181,182,256,257,258,259,284,285,286,287,300,309,333,340,341,342,345,346,347,352,353,356,358,359,360,366,367,374,376,377,378,379,380,385,387,388,389,390,391,392,394,397,398,404,406,407,417,419,432,438,439,442,443,448,450,451,454,465,473,483,485,486,488,492,496,500,505,507,520,522,524,531,539,541,546,548,550,556,561,567,568,570,572,573,583,586,593,594,597,602,612,613,614,615,618,622,629,637,638,639,640,655,657,658,660,663,664,675,681,682,683,684,691,692,703 +0402_00397 10,11,12,15,19,20,21,179,180,256,284,285,286,287,300,309,333,334,342,345,346,352,353,356,357,366,371,372,381,382,383,385,391,393,394,407,417,421,431,435,440,441,442,444,447,452,453,465,471,491,494,499,517,521,525,529,536,537,541,542,543,549,550,553,554,557,565,567,571,574,575,579,580,582,583,585,591,593,596,598,600,603,604,607,608,609,614,618,619,620,624,626,629,634,635,638,639,641,642,643,646,647,652,656,657,660,661,665,668,669,672,673,678,679,680,681,684,685,689,690,693,699,705,709,710,711,757,820 +0402_00398 1,10,11,12,15,19,20,144,146,147,179,180,256,257,258,284,285,286,287,300,309,333,334,341,345,346,352,353,356,357,358,359,366,371,372,373,374,377,378,381,385,386,387,388,391,393,394,397,400,401,404,407,417,419,421,431,432,435,436,438,441,442,443,444,446,447,448,450,453,454,465,471,473,483,491,492,496,503,507,517,521,522,524,525,528,529,531,536,539,540,541,546,547,550,553,556,557,565,571,577,578,579,580,583,585,586,593,596,598,600,601,604,608,609,614,618,619,629,634,635,638,641,642,644,656,657,658,661,665,666,669,678,679,680,681,683,684,685,686,689,690,692,693,696,697,698,699,703,704,705,708,709,710,711,713,759,822 +0402_00399 10,11,12,19,20,179,180,256,284,285,287,309,333,334,342,345,353,356,357,371,372,381,382,383,385,407,417,421,431,435,441,442,444,447,453,471,491,499,517,521,525,536,542,543,549,553,557,565,571,574,575,579,580,583,585,591,596,600,604,607,609,618,619,620,635,638,641,642,652,656,661,665,668,669,678,679,680,681,685,689,690,693,697,699,705,709,710,711,715,778 +0402_00400 10,11,12,15,19,20,144,146,147,179,180,256,257,258,284,285,286,287,300,309,333,334,341,345,346,352,353,356,357,358,359,366,371,372,373,374,377,378,381,385,386,387,388,391,393,394,397,400,401,404,407,417,419,421,431,432,435,436,438,441,442,443,444,446,447,448,450,453,454,465,471,473,483,491,492,496,503,507,517,521,522,524,525,528,529,531,536,539,540,541,546,547,550,553,556,557,565,571,577,578,579,580,583,585,586,593,596,598,600,601,604,608,609,614,618,619,629,634,635,638,641,642,644,656,657,658,661,665,666,669,678,679,680,681,683,684,685,686,689,690,692,693,696,697,698,699,703,704,705,708,709,710,711,713,759,822 +0402_00401 10,11,12,19,20,179,180,256,284,285,287,309,333,334,342,345,347,353,356,357,367,371,372,375,382,383,385,406,407,417,421,431,435,437,442,444,447,449,471,477,491,494,499,517,521,525,536,542,543,545,549,553,554,557,565,566,568,571,574,575,579,580,583,585,590,591,595,596,598,600,604,605,607,609,618,619,620,624,627,631,632,635,638,641,642,652,656,661,663,664,665,667,668,669,672,673,678,679,680,681,685,687,689,690,693,694,700,705,706,709,710,711,715,736,762,778,799,825 +0402_00402 10,11,15,16,19,179,181,182,256,257,284,285,286,287,300,333,334,345,346,352,353,356,357,359,366,371,372,373,374,375,377,385,388,391,393,394,397,404,417,419,421,431,435,436,440,442,443,444,446,447,448,450,452,454,465,471,473,483,491,492,494,496,503,507,517,521,522,524,525,529,531,536,539,540,541,546,547,550,553,554,556,557,565,571,577,578,579,580,581,583,585,586,593,594,596,598,600,601,604,608,609,614,619,624,625,629,634,635,641,647,657,658,661,665,666,669,672,673,674,678,679,684,685,696,709,710 +0402_00403 10,11,12,15,19,20,21,179,181,182,256,257,284,285,286,287,309,333,334,341,342,345,346,347,352,353,356,357,358,359,366,367,371,373,374,375,377,381,382,383,385,388,391,397,404,407,417,419,421,431,432,436,438,441,442,443,444,446,447,448,450,453,454,462,465,471,473,483,491,492,494,496,498,499,507,521,522,524,525,531,536,539,540,541,542,544,546,549,550,553,554,556,557,565,567,571,572,574,575,576,578,579,580,582,583,585,586,588,591,593,596,598,600,601,604,607,608,609,614,618,619,620,624,626,629,634,635,638,639,640,641,642,643,652,656,657,658,660,661,665,666,668,669,672,678,679,680,681,682,683,684,685,686,687,690,692,703,704,709,710,711,713 +0402_00404 10,11,12,15,19,20,179,180,181,182,186,256,257,258,284,285,286,287,300,309,333,334,341,342,345,352,353,356,357,358,359,371,372,377,378,381,382,383,385,386,387,388,391,393,394,397,400,401,404,407,417,419,421,431,432,433,435,438,441,442,443,444,447,450,453,454,462,465,471,473,483,491,494,495,496,503,507,517,521,524,525,528,531,536,537,539,540,546,547,549,550,553,554,556,557,565,567,571,574,575,577,578,579,580,581,583,585,586,593,596,598,600,601,603,604,608,609,614,618,619,620,624,625,629,634,635,638,641,642,644,656,657,658,660,661,665,666,668,669,672,673,674,678,679,680,681,684,685,687,688,689,690,693,697,699,700,705,709,710,711,759,822 +0402_00405 10,11,12,15,19,20,179,180,256,284,285,286,287,300,309,333,334,342,345,346,352,353,356,357,366,367,371,372,375,382,383,385,394,406,407,417,431,435,442,447,471,477,491,499,517,521,525,529,542,543,545,549,553,557,565,566,568,571,574,575,579,583,585,590,591,593,595,596,600,604,605,607,608,609,618,619,620,627,631,632,635,638,641,642,644,652,656,661,663,664,665,667,668,669,678,679,680,681,684,689,690,692,697,699,700,709,710,711,715,736,762,778,799,825 +0402_00406 10,11,12,15,19,20,179,180,256,284,285,286,287,300,309,333,341,342,345,352,353,356,371,372,375,377,378,382,383,385,391,393,394,407,417,421,435,438,440,442,444,447,450,452,465,471,491,496,499,503,517,521,525,542,543,546,547,549,550,553,557,565,571,574,575,579,583,585,586,591,593,596,600,601,604,607,608,609,614,618,619,620,629,634,635,638,641,642,644,646,652,656,657,658,661,665,666,668,669,678,679,680,681,683,684,690,722,785 +0402_00407 10,11,12,15,16,19,20,21,179,180,256,284,285,286,287,300,302,309,333,334,339,341,345,346,352,353,356,357,366,371,372,377,378,381,385,394,396,402,407,417,421,424,431,435,438,441,442,444,447,450,453,455,456,465,471,491,503,515,517,521,525,529,536,537,546,547,550,553,557,559,565,567,571,579,580,583,585,593,596,600,601,604,608,609,618,619,634,635,638,641,644,661,665,666,669,678,679,680,681,684,685,689,690,693,697,699,705,709,710,711,717,780 +0402_00408 10,11,12,15,19,20,21,34,144,146,147,179,180,256,257,258,284,285,286,287,300,309,333,334,341,342,345,346,352,353,356,357,358,359,366,371,372,373,374,377,378,382,383,385,386,387,388,391,393,394,397,400,401,404,409,417,419,431,432,435,436,438,442,443,446,447,448,450,454,459,460,462,465,471,473,483,491,492,496,498,499,503,507,517,521,522,524,525,528,529,531,539,540,541,542,543,544,546,547,549,550,553,556,557,565,567,571,574,575,577,578,579,583,585,586,593,596,600,601,604,607,608,609,614,619,620,629,634,635,638,639,641,642,644,652,653,656,657,658,660,661,665,666,669,678,679,680,681,684,689,690,697,699,709,710,711,759,822 +0402_00409 10,11,12,15,19,20,144,146,147,179,180,256,257,258,284,285,286,287,300,309,333,334,340,341,342,345,346,347,352,353,356,357,358,359,366,367,371,372,373,374,377,378,381,385,386,387,388,391,393,394,397,400,401,404,407,417,419,421,431,432,435,436,438,441,442,443,444,446,447,448,450,453,454,463,465,471,473,483,491,492,496,503,507,517,521,522,524,525,528,529,531,536,538,539,540,541,546,547,550,553,556,557,565,568,571,572,577,578,579,580,583,585,586,593,596,600,601,604,608,609,614,618,619,629,634,635,638,641,642,644,656,657,658,661,664,665,666,669,678,679,680,681,683,684,685,689,690,692,693,696,697,698,699,700,703,704,705,709,710,711,713,759,822 +0402_00410 1,10,11,12,15,16,19,20,144,146,147,179,180,256,257,258,284,285,286,287,300,309,333,334,339,341,345,346,352,353,356,357,358,359,366,371,372,373,374,377,378,381,385,386,387,388,391,393,394,397,400,401,404,407,417,419,421,431,432,435,436,438,441,442,443,444,446,447,448,450,453,454,465,471,473,483,491,492,496,503,507,517,521,522,524,525,528,529,531,536,537,539,540,541,546,547,550,553,556,557,565,567,571,577,578,579,580,583,585,586,593,596,600,601,604,608,609,614,618,619,629,634,635,638,641,644,657,658,661,665,666,669,678,679,680,681,684,685,689,690,692,693,696,697,698,699,700,703,705,709,710,711,713,759,822 +0402_00411 10,11,12,19,20,21,179,180,256,284,285,287,309,333,334,342,345,353,356,357,367,371,372,375,381,382,383,385,406,407,417,421,431,435,441,442,444,447,453,471,477,491,499,517,521,525,536,542,543,545,549,553,557,565,566,568,571,574,575,579,580,583,585,590,595,596,598,600,604,605,607,609,618,619,620,627,631,635,638,641,642,652,656,661,663,665,667,669,678,679,680,681,685,689,690,691,693,694,697,699,700,701,702,705,706,709,710,711,715,736,762,778,799,825 +0402_00412 10,11,12,15,16,19,20,144,146,147,284,285,286,287,300,309,333,339,341,345,346,352,353,366,375,376,381,391,393,394,407,421,441,444,452,453,529,536,541,561,570,580,583,593,612,614,618,637,638,644,646,647,655,680,681,684,685,689,690,693,697,699,705 +0402_00413 10,11,19,20,34,179,180,256,284,285,294,309,333,334,345,354,356,357,371,372,375,384,385,409,415,417,431,435,442,447,458,459,460,466,471,482,491,517,521,525,532,533,553,557,565,571,579,583,585,596,600,604,609,619,635,641,661,665,669,678,679,680,689,709,710,711,716,779 +0402_00414 10,11,15,16,17,19,20,144,146,147,179,181,182,256,257,258,259,284,285,286,287,300,333,341,352,353,356,358,359,360,366,374,375,376,377,378,379,380,382,385,387,388,389,390,391,392,393,394,397,398,400,401,404,417,419,421,432,438,439,440,442,443,444,448,450,451,452,454,465,473,483,485,486,488,489,492,494,495,496,500,505,507,520,522,524,528,531,536,537,539,541,546,548,550,554,556,561,570,573,581,586,594,597,602,603,612,614,622,625,629,637,646,647,648,651,655,658,674,675 +0402_00415 10,11,15,16,19,20,284,285,286,287,300,333,339,341,345,346,352,353,366,375,381,391,393,394,421,440,441,444,452,453,529,536,537,541,567,570,603,612,614,644,646,647,657,660 +0402_00416 10,11,12,15,16,19,20,144,146,147,179,180,256,257,258,284,285,286,287,300,309,333,334,339,341,345,346,352,353,356,357,358,359,366,371,372,373,374,377,378,381,385,386,387,388,391,393,394,397,400,401,404,407,417,419,421,431,432,435,436,438,441,442,443,444,446,447,448,450,453,454,465,471,473,483,491,492,496,503,507,517,521,522,524,525,528,529,531,536,537,539,540,541,546,547,550,553,556,557,565,567,571,577,578,579,580,583,585,586,593,596,600,601,604,608,609,614,618,619,629,634,635,638,641,644,657,658,661,665,666,669,678,679,680,681,684,685,689,690,692,693,696,697,698,699,700,703,705,709,710,711,713,759,822 +0402_00417 10,11,12,15,16,19,20,21,179,180,256,284,285,286,287,300,309,333,334,339,341,345,346,352,353,356,357,366,371,372,381,385,391,393,394,407,417,421,431,435,440,441,442,444,447,452,453,471,491,517,521,525,529,536,537,541,553,557,565,567,571,579,580,583,585,593,596,598,600,603,604,608,609,614,618,619,635,638,641,644,646,647,657,660,661,665,669,678,679,680,681,684,685,686,689,692,693,694,695,696,697,705,709,710,711 +0402_00418 10,11,12,15,19,20,179,180,256,284,285,286,287,300,309,333,334,345,346,352,353,356,357,366,371,372,381,385,391,393,394,407,417,421,431,435,440,441,442,444,447,452,453,471,491,517,521,525,529,536,537,541,553,557,565,567,571,579,580,583,585,593,596,598,600,603,604,608,609,614,619,635,641,644,646,647,657,660,661,665,669,678,679,680,684,685,689,693,697,705,709,710,711 +0402_00419 10,11,12,15,19,20,144,146,147,179,180,256,257,258,284,285,286,287,300,309,333,334,341,342,345,346,352,353,356,357,358,359,366,367,371,372,373,374,375,377,378,381,382,383,385,386,387,388,391,393,394,397,400,401,404,406,407,417,419,421,431,432,435,436,438,441,442,443,444,446,447,448,450,453,454,465,471,473,477,483,491,492,496,499,503,507,517,521,522,524,525,528,529,531,536,539,540,541,542,543,546,547,549,550,553,556,557,565,566,571,574,575,577,578,579,580,583,585,586,590,593,595,596,598,600,601,604,605,607,608,609,614,618,619,620,627,629,634,635,638,641,642,644,652,656,657,658,661,665,666,667,669,678,679,680,681,683,684,685,686,689,690,692,693,696,697,698,699,700,703,704,705,708,709,710,711,713,722,736,759,785,799,822 +0402_00420 10,11,12,15,19,20,284,285,286,287,300,309,333,334,336,339,341,345,346,352,353,366,375,381,391,393,394,407,421,440,441,444,452,453,529,536,537,541,567,580,583,593,603,614,618,638,644,646,647,657,660,681,685,709,710 +0402_00421 10,11,12,15,19,20,179,180,256,284,285,286,287,300,309,333,334,345,346,352,353,356,357,366,371,372,375,381,385,391,393,394,407,417,421,431,435,440,441,442,444,447,452,453,465,471,491,494,517,521,525,529,536,537,541,550,553,554,557,565,567,571,579,580,583,585,593,596,598,600,603,604,608,609,614,619,624,629,634,635,641,646,647,657,660,661,665,669,672,673,678,679,680,684,685,689,693,697,705,709,710,711,713,756,819 +0402_00422 10,11,15,16,17,19,20,144,146,147,179,181,182,256,257,258,259,284,285,286,287,300,333,341,352,353,356,358,359,360,366,374,375,376,377,378,379,380,382,385,387,388,389,390,391,392,393,394,397,398,400,401,404,417,419,421,432,438,439,440,442,443,444,448,450,451,452,454,465,473,483,485,486,488,489,492,494,495,496,500,505,507,520,522,524,528,529,531,536,537,539,541,546,548,550,554,556,561,570,573,581,586,594,597,602,603,612,614,622,625,629,637,646,647,648,651,655,658,674,675 +0402_00423 10,11,12,19,20,21,179,180,182,186,256,284,285,287,309,333,334,340,342,345,347,348,353,356,357,367,368,371,372,375,381,382,383,385,406,407,417,421,431,435,441,442,444,447,453,463,471,477,491,499,517,521,525,536,538,542,543,549,553,557,564,565,566,568,571,572,574,575,579,580,582,583,585,590,595,596,600,604,605,606,607,609,611,615,618,619,620,621,627,633,635,638,640,641,642,643,652,656,661,662,663,664,665,667,669,678,679,680,681,682,685,687,689,690,691,693,694,701,702,706,709,710,711,715,778 +0402_00424 10,11,12,19,20,179,180,256,284,285,287,333,334,345,347,353,356,357,367,371,372,375,381,385,406,417,421,431,435,441,442,444,447,453,471,491,517,521,525,549,553,557,565,571,574,575,579,583,585,595,596,600,604,605,609,615,619,620,635,638,641,642,656,661,665,667,669,678,679,680,681,689,690,699,709,710,711 +0402_00425 10,11,12,19,20,21,179,180,185,186,187,193,256,258,284,285,287,309,333,334,340,342,345,347,353,356,357,367,371,372,382,383,385,406,407,417,431,435,442,447,471,477,491,499,517,521,525,542,543,545,549,553,557,565,566,568,571,572,574,575,576,579,583,585,590,591,595,596,600,604,605,607,609,615,618,619,620,621,627,632,633,635,638,640,641,642,652,654,656,661,663,664,665,667,668,669,678,679,680,681,682,689,690,691,697,698,699,700,701,702,709,710,711,715,736,741,757,762,778,799,804,820,825 +0402_00426 10,11,12,19,20,21,179,180,256,284,285,287,309,333,334,342,345,353,356,357,367,371,372,375,381,382,383,385,406,407,417,421,431,435,441,442,444,447,453,471,477,491,494,499,517,521,525,536,542,543,549,553,554,557,565,566,571,574,575,576,579,580,582,583,585,590,591,595,596,598,600,604,605,607,609,618,619,620,624,626,627,635,638,640,641,642,643,652,656,661,665,667,668,669,672,673,678,679,680,681,682,685,687,689,690,693,699,700,705,709,710,711,720,736,757,783,799,820 +0402_00427 10,11,12,19,20,21,179,180,182,186,256,284,285,287,309,333,334,340,342,345,347,348,353,356,357,367,368,371,372,381,382,383,385,406,407,417,431,435,442,447,471,477,491,499,517,521,525,542,543,549,553,557,564,565,566,568,571,572,574,575,576,579,583,585,590,595,596,600,604,605,607,609,611,615,618,619,620,621,627,633,635,638,640,641,642,652,656,661,662,663,664,665,667,668,669,678,679,680,681,682,689,690,691,699,701,702,709,710,711,757,820 +0402_00428 10,11,19,20,21,179,180,256,284,285,287,309,333,334,342,345,353,356,357,371,372,381,382,383,385,407,417,421,431,435,441,442,444,447,453,471,491,494,499,517,521,525,536,542,543,549,553,554,557,565,571,574,575,576,579,580,582,583,585,591,596,598,600,604,607,609,618,619,620,624,626,635,638,640,641,642,643,652,654,656,661,665,668,669,672,678,679,680,681,685,689,690,691,693,699,702,705,709,710,711,741,757,804,820 +0402_00429 10,11,19,20,21,34,179,180,256,284,285,287,309,333,334,342,345,353,356,357,371,372,375,382,383,385,409,417,431,435,442,447,459,460,471,491,499,517,521,525,542,543,549,553,557,565,571,574,575,579,583,585,596,600,604,607,609,619,620,635,638,641,642,652,656,661,665,669,678,679,680,681,689,690,709,710,711,715,778 +0402_00430 10,11,19,20,179,180,256,284,285,287,309,333,334,342,345,347,353,356,357,367,371,372,382,383,385,407,417,431,435,442,447,471,491,499,517,521,525,542,543,549,553,557,565,571,572,574,575,579,583,585,591,596,600,604,607,609,618,619,620,635,638,641,642,652,656,661,665,668,669,678,679,680,681,682,689,690,699,700,709,710,711,736,799 +0402_00431 10,11,12,19,20,179,180,256,284,285,287,309,333,334,342,345,353,356,357,371,372,381,382,383,385,407,417,421,431,435,441,442,444,447,453,471,491,499,517,521,525,536,542,543,549,553,557,565,571,574,575,579,580,583,585,591,596,600,604,607,609,618,619,620,635,638,641,642,652,656,661,665,668,669,678,679,680,681,685,689,690,691,693,694,697,699,702,705,706,709,710,711,757,820 +0402_00432 10,11,19,20,179,180,256,284,285,287,309,333,342,345,353,356,371,372,382,383,385,407,417,435,442,447,471,491,499,517,521,525,542,543,545,549,553,557,565,568,571,574,575,579,583,585,591,596,600,604,607,609,618,619,620,632,635,638,641,642,652,656,661,664,665,668,669,678,679,680,681,690,762,825 +0402_00433 10,11,12,13,15,16,17,19,20,21,22,23,31,32,34,144,146,147,151,154,179,181,182,256,257,258,259,284,285,286,287,294,300,309,315,333,334,335,340,341,342,345,346,347,350,352,353,354,356,358,359,360,366,367,369,374,375,376,377,378,379,380,385,387,388,389,390,391,392,393,394,397,398,404,406,407,408,412,413,417,419,421,426,431,432,435,438,439,440,442,443,444,447,448,450,451,452,454,457,463,465,473,483,485,486,488,492,496,500,505,507,508,520,522,524,525,529,531,536,538,539,541,546,548,550,554,556,561,567,568,570,572,573,580,581,583,586,593,594,597,600,602,612,613,614,615,618,622,629,637,638,639,640,644,646,647,655,657,658,659,660,663,664,672,675,681,682,683,684,687,691,692,703,709,712 +0402_00434 10,11,12,13,15,16,19,20,21,144,146,147,179,180,256,284,285,286,287,300,309,333,334,339,341,345,346,352,353,356,357,366,371,372,381,385,391,392,393,394,407,417,421,431,435,440,441,442,444,447,452,453,471,491,517,521,525,529,536,537,541,553,557,565,567,570,571,579,580,583,585,593,596,600,603,604,609,612,614,618,619,635,638,641,644,646,647,657,660,661,665,669,678,679,680,681,684,685,689,690,692,693,696,697,699,700,703,705,709,710,711 +0402_00435 10,11,12,15,19,144,146,147,179,180,256,257,258,284,285,286,287,300,309,333,334,341,342,345,346,352,353,356,357,358,359,366,371,372,373,374,377,378,382,383,385,386,387,388,391,393,394,397,400,401,404,407,417,419,431,432,435,436,438,442,443,446,447,448,450,454,465,471,473,483,491,492,496,499,503,507,517,521,522,524,525,528,529,531,539,540,541,542,543,546,547,549,550,553,556,557,565,571,574,575,577,578,579,583,585,586,591,593,596,600,601,604,607,608,609,614,618,619,620,629,634,635,638,641,642,644,652,656,657,658,661,665,666,668,669,678,679,680,681,683,684,689,690,692,697,699,700,703,709,710,711,722,736,759,785,799,822 +0402_00436 10,11,12,15,19,20,179,180,256,284,285,286,287,300,309,333,334,339,341,345,346,352,353,356,357,366,371,372,375,381,385,391,393,394,407,417,421,431,435,440,441,442,444,447,452,453,471,491,517,521,525,529,536,537,541,553,557,565,567,571,579,580,583,585,593,596,600,603,604,608,609,614,618,619,635,638,641,644,646,647,657,660,661,665,669,678,679,680,681,684,685,689,690,693,697,699,705,709,710,711 +0402_00437 10,11,12,15,19,20,144,146,147,179,180,256,257,258,284,285,286,287,300,309,333,334,341,342,345,346,352,353,356,357,358,359,366,371,372,373,374,377,378,381,385,386,387,388,391,393,394,397,400,401,404,407,417,419,421,431,432,433,435,436,438,441,442,443,444,446,447,448,450,453,454,463,465,471,473,483,491,492,496,503,507,517,521,522,524,525,528,529,531,536,538,539,540,541,546,547,550,553,556,557,565,571,577,578,579,580,583,585,586,593,596,598,600,601,604,608,609,614,618,619,629,634,635,638,641,644,657,658,661,665,666,669,678,679,680,681,684,685,686,689,690,692,693,696,697,698,699,700,703,705,708,709,710,711,713,759,822 +0402_00438 10,11,12,15,16,19,20,144,146,147,179,180,256,257,258,284,285,286,287,300,309,333,334,339,341,345,346,352,353,356,357,358,359,366,371,372,373,374,375,377,378,381,385,386,387,388,391,393,394,397,400,401,404,407,417,419,421,431,432,435,436,438,440,441,442,443,444,446,447,448,450,452,453,454,465,471,473,483,491,492,496,503,507,517,521,522,524,525,528,529,531,536,537,539,540,541,546,547,550,553,556,557,565,567,571,577,578,579,580,583,585,586,593,596,600,601,603,604,608,609,614,618,619,629,634,635,638,641,644,646,647,657,658,660,661,665,666,669,678,679,680,681,684,685,689,690,692,693,696,697,698,699,700,703,705,709,710,711,713,759,822 +0402_00439 10,11,12,15,16,17,19,20,21,144,146,147,151,154,179,181,182,256,257,258,259,284,285,286,287,300,309,333,340,341,342,345,346,347,352,353,356,358,359,360,366,367,374,375,376,377,378,379,380,385,387,388,389,390,391,392,394,397,398,404,406,407,417,419,432,438,439,442,443,448,450,451,454,465,473,483,485,486,488,489,492,496,500,505,507,520,522,524,531,539,541,546,548,550,556,561,567,568,570,572,573,583,586,593,594,597,602,612,613,614,615,618,622,629,637,638,639,640,655,657,658,660,663,664,675,681,682,683,684,691,692,703 +0402_00440 10,11,12,15,19,144,146,147,179,183,256,257,284,285,286,287,300,333,334,341,342,345,346,352,353,356,357,358,359,366,371,372,373,374,377,385,388,391,393,394,397,400,401,404,417,419,421,431,432,433,435,436,438,442,443,444,446,447,448,450,454,465,471,473,483,491,492,494,496,503,507,517,521,522,524,525,528,529,531,536,539,540,541,546,547,550,553,554,556,557,565,571,577,578,579,580,581,583,585,586,593,596,598,601,604,608,609,614,624,625,629,634,635,641,644,657,658,661,665,666,669,672,673,674,678,679,680,684,685,686,689,693,696,697,705,708,709,710,711,822 +0402_00441 10,11,12,15,16,19,20,144,146,147,179,180,256,257,258,284,285,286,287,300,309,333,334,339,341,345,346,352,353,356,357,358,359,366,371,372,373,374,375,377,378,381,385,386,387,388,391,393,394,397,400,401,404,407,417,419,421,431,432,435,436,438,440,441,442,443,444,446,447,448,450,452,453,454,465,471,473,483,491,492,496,503,507,517,521,522,524,525,528,529,531,536,537,539,540,541,546,547,550,553,556,557,565,567,571,577,578,579,580,583,585,586,593,596,600,601,603,604,608,609,614,618,619,629,634,635,638,641,644,646,647,657,658,660,661,665,666,669,678,679,680,681,684,685,689,690,692,693,696,697,698,699,700,703,705,709,710,711,713,759,822 +0402_00442 10,11,12,19,20,179,180,256,284,285,287,309,333,334,342,345,353,356,357,371,372,375,382,383,385,407,417,421,431,433,435,442,444,447,471,491,494,499,517,521,525,536,542,543,549,553,554,557,565,571,574,575,576,579,580,582,583,585,591,596,598,600,604,607,609,618,619,620,624,626,635,638,640,641,642,643,652,654,656,661,665,668,669,672,673,678,679,680,681,685,689,690,691,693,694,697,699,702,705,706,709,710,711,715,741,757,778,804,820 +0402_00443 10,11,12,19,20,179,180,256,284,285,287,309,333,342,345,353,356,371,372,375,381,382,383,385,406,407,417,421,435,441,442,444,447,453,471,477,491,499,517,521,525,542,543,549,553,557,565,566,571,574,575,576,579,583,585,590,591,595,596,600,604,605,607,609,615,618,619,620,621,623,627,633,635,638,640,641,642,652,654,656,661,665,667,668,669,678,679,680,681,690,691,701,702,741,804 +0402_00444 10,11,19,20,284,285,287,309,333,334,336,345,353,375,381,407,421,441,444,453,536,580,583,618,638,681,685,709,710 +0402_00445 10,11,12,15,16,17,19,20,34,35,144,146,147,256,257,284,285,286,294,300,306,333,341,345,350,352,354,356,358,359,369,371,376,377,380,384,388,391,394,397,404,413,417,419,422,432,438,439,442,443,447,450,451,454,460,473,474,475,476,481,483,485,488,490,496,501,503,507,508,509,532,534,539,540,547,561,587,600,644,655,659,675 +0402_00446 10,11,12,15,19,20,179,180,181,182,186,256,257,258,284,285,286,287,309,333,334,341,345,352,353,356,357,358,359,371,372,377,378,381,385,386,387,388,391,397,404,407,417,419,421,431,432,435,438,441,442,443,444,447,450,453,454,462,465,471,473,483,491,494,495,496,503,507,517,521,524,525,531,536,537,539,540,546,547,549,550,553,554,556,557,565,567,571,574,575,577,578,579,580,583,585,586,593,596,598,600,601,603,604,608,609,614,618,619,620,624,629,634,635,638,641,642,656,657,658,660,661,665,666,668,669,672,673,678,679,680,681,684,685,689,690,693,697,699,700,705,709,710,711,759,822 +0402_00447 10,11,12,15,19,179,180,256,284,285,286,287,300,309,333,334,340,342,345,346,347,352,353,356,357,366,367,371,372,385,394,407,417,431,435,442,447,471,491,517,521,525,529,549,553,557,565,567,571,572,574,575,579,583,585,593,596,600,604,608,609,618,619,620,635,638,641,642,644,656,661,665,668,669,678,679,680,681,684,689,690,697,699,709,710,711 +0402_00448 10,11,12,15,16,19,20,144,146,147,179,180,256,257,258,284,285,286,287,300,309,333,334,341,342,345,346,352,353,356,357,358,359,366,371,372,373,374,375,377,378,382,383,385,386,387,388,391,393,394,397,400,401,404,407,417,419,421,431,432,435,436,438,440,442,443,444,446,447,448,450,452,454,465,471,473,483,491,492,496,499,503,507,517,521,522,524,525,528,529,531,539,540,541,542,543,546,547,549,550,553,556,557,565,571,574,575,577,578,579,583,585,586,591,593,596,600,601,604,607,608,609,614,618,619,620,629,634,635,638,641,642,644,646,647,652,656,657,658,661,665,666,668,669,678,679,680,681,683,684,689,690,692,697,698,699,700,703,709,710,711,713,722,736,759,785,799,822 +0402_00449 10,11,15,19,20,179,180,256,284,285,286,287,300,309,333,334,342,345,352,353,356,357,371,372,382,383,385,394,407,417,421,431,435,440,442,444,447,452,465,471,491,494,499,517,521,525,536,542,543,549,550,553,554,557,565,571,574,575,579,580,582,583,585,591,593,596,598,600,604,607,608,609,618,619,620,624,626,634,635,638,639,641,642,643,652,656,661,665,668,669,672,673,678,679,680,681,684,685,689,690,693,699,705,709,710,711,757,820 +0402_00450 10,11,12,15,19,20,144,146,147,179,180,256,257,258,284,285,286,287,300,309,333,334,341,345,346,352,353,356,357,358,359,366,371,372,373,374,377,378,381,385,386,387,388,391,393,394,397,400,401,404,407,417,419,421,431,432,435,436,438,441,442,443,444,446,447,448,450,453,454,465,471,473,483,491,492,496,503,507,517,521,522,524,525,528,529,531,536,539,540,541,546,547,550,553,556,557,565,571,577,578,579,580,583,585,586,593,596,600,601,604,608,609,614,618,619,629,634,635,638,641,644,657,658,661,665,666,669,678,679,680,681,684,685,689,690,692,693,696,697,698,699,700,703,705,709,710,711,713,759,822 +0402_00451 10,11,12,13,19,20,21,22,179,180,186,187,256,258,284,285,287,309,333,334,340,342,345,347,353,356,357,367,371,372,381,382,383,385,406,407,417,421,431,435,441,442,444,447,453,463,471,491,499,517,521,525,536,538,542,543,545,549,553,554,557,565,568,571,574,575,579,580,583,585,591,595,596,600,604,606,607,609,615,618,619,620,632,635,638,641,642,652,656,661,663,664,665,667,668,669,672,673,678,679,680,681,685,689,690,691,693,697,699,700,701,702,705,709,710,711,715,736,762,778,799,825 +0402_00452 10,11,12,19,20,179,180,256,284,285,287,309,333,334,345,353,356,357,371,372,381,385,407,417,421,431,435,441,442,444,447,453,471,491,517,521,525,553,554,557,565,571,574,579,583,585,596,600,604,609,619,620,635,641,661,665,668,669,672,673,678,679,680,689,709,710,711 +0402_00453 10,11,12,15,16,19,20,144,146,147,179,180,256,257,258,284,285,286,287,300,309,333,334,339,341,345,346,352,353,356,357,358,359,366,371,372,373,374,375,377,378,381,385,386,387,388,391,393,394,397,400,401,404,407,417,419,421,431,432,435,436,438,440,441,442,443,444,446,447,448,450,452,453,454,465,471,473,483,491,492,496,503,507,517,521,522,524,525,528,529,531,536,537,539,540,541,546,547,550,553,556,557,565,567,571,577,578,579,580,583,585,586,593,596,598,600,601,603,604,608,609,614,618,619,629,634,635,641,644,646,647,657,658,660,661,665,666,669,678,679,680,684,685,686,689,693,696,697,698,705,708,709,710,711,713,759,822 +0402_00454 10,11,12,19,20,179,180,256,284,285,287,309,333,334,345,353,356,357,371,372,381,385,407,417,421,431,435,441,442,444,447,453,471,491,517,521,525,553,554,557,565,571,574,579,583,585,596,600,604,609,619,620,635,641,661,665,668,669,672,673,678,679,680,689,709,710,711 +0402_00455 10,11,12,19,20,21,179,180,185,186,187,193,256,258,284,285,287,309,333,334,340,342,345,347,353,356,357,367,371,372,382,383,385,406,407,417,431,435,442,447,471,477,491,499,517,521,525,542,543,545,549,553,557,565,566,568,571,572,574,575,576,579,583,585,590,591,595,596,600,604,605,607,609,615,618,619,620,621,627,632,633,635,638,640,641,642,652,654,656,661,663,664,665,667,668,669,678,679,680,681,682,689,690,691,697,698,699,700,701,702,709,710,711,715,736,741,757,762,778,799,804,820,825 +0402_00456 10,11,15,16,17,34,144,146,147,179,181,182,256,257,258,259,284,285,286,294,300,333,341,352,354,356,358,359,360,366,369,374,375,376,377,378,379,380,384,385,387,388,389,390,391,393,394,397,400,401,404,413,417,419,432,438,439,442,443,448,450,451,454,465,473,474,476,483,485,486,488,489,490,492,496,500,501,505,507,508,520,522,524,528,529,531,532,534,539,541,546,548,550,556,561,570,573,586,587,594,597,602,612,614,622,629,630,637,655,658,675 +0402_00457 10,11,12,15,19,20,284,285,286,287,300,309,333,345,346,352,353,366,375,381,391,393,394,407,421,440,441,444,452,453,529,536,537,541,567,580,583,593,603,614,644,646,647,657,660,680,684,685,693 +0402_00458 10,11,12,19,20,21,22,179,180,182,186,187,193,256,257,258,260,284,285,287,309,333,334,342,345,353,356,357,371,372,382,383,385,386,406,407,410,417,421,431,433,435,442,444,447,463,471,477,491,494,499,521,525,536,538,542,543,545,549,553,554,557,565,566,568,571,574,575,576,579,580,582,583,585,589,590,591,595,596,598,600,604,605,607,609,615,618,619,620,621,624,626,627,631,632,633,635,638,640,641,642,643,652,654,656,661,663,664,665,667,668,669,672,673,678,679,680,681,682,685,687,689,690,691,693,694,697,698,699,700,701,702,705,706,709,710,711,715,736,741,757,762,778,799,804,820,825 +0402_00459 10,11,12,15,19,20,179,180,256,284,285,286,287,300,309,333,334,345,346,352,353,356,357,366,371,372,381,385,391,393,394,407,417,421,431,435,440,441,442,444,447,452,453,471,491,517,521,525,529,536,537,541,553,557,565,567,571,579,580,583,585,593,596,600,603,604,609,614,619,635,641,644,646,647,657,660,661,665,669,678,679,680,684,685,689,693,697,705,709,710,711 +0402_00460 10,11,12,15,19,20,179,180,256,284,285,286,287,300,309,333,334,337,340,341,342,345,346,347,352,353,356,357,366,367,371,372,375,382,383,385,391,393,394,407,417,431,435,442,447,471,491,499,517,521,525,529,541,542,543,549,553,557,565,567,571,572,574,575,576,579,583,585,591,593,596,600,604,607,608,609,614,618,619,620,635,638,640,641,642,644,652,656,657,660,661,665,668,669,678,679,680,681,684,689,690,691,697,698,699,702,709,710,711,715,735,757,778,798,820 +0402_00461 10,11,12,19,20,179,180,256,284,285,287,309,333,334,342,345,353,356,357,371,372,375,381,382,383,385,407,417,421,431,435,441,442,444,447,453,471,491,494,499,517,521,525,536,542,549,553,554,557,565,571,574,575,576,579,580,582,583,585,591,596,598,600,604,607,609,618,619,620,624,626,635,638,640,641,642,643,652,656,661,665,668,669,672,673,678,679,680,681,685,689,690,693,698,699,705,709,710,711,735,757,798,820 +0402_00462 10,11,15,19,20,144,146,147,284,285,286,287,300,333,334,335,345,352,353,375,391,393,394,421,440,444,452,536,580,583,593,614,644,646,651,657,684,685,686,688,709,711,712 +0402_00463 10,11,12,15,16,19,144,146,147,179,180,256,257,258,284,285,286,287,300,333,334,339,341,345,346,352,353,356,357,358,359,366,371,372,373,374,377,378,385,386,387,388,391,393,394,397,400,401,404,417,419,421,431,432,435,436,438,440,442,443,444,446,447,448,450,452,454,465,471,473,483,491,492,496,503,507,517,521,522,524,525,528,529,531,536,537,539,540,541,546,547,550,553,556,557,565,570,571,577,578,579,580,583,585,586,593,596,600,601,604,608,609,614,619,629,634,635,641,644,657,658,661,665,666,669,678,679,680,684,685,689,693,696,697,698,705,709,710,711,713,759,822 +0402_00464 10,11,12,15,19,20,179,180,256,284,285,286,287,300,309,333,334,345,346,352,353,356,357,366,371,372,381,385,391,393,394,407,417,421,431,435,440,441,442,444,447,452,453,465,471,491,517,521,525,529,537,541,553,554,557,565,567,571,579,583,585,596,600,603,604,609,619,635,641,644,646,647,657,660,661,665,669,672,673,678,679,680,689,709,710,711 +0402_00465 10,11,12,13,19,20,21,22,179,180,182,186,187,193,256,258,284,285,287,309,333,334,340,342,345,347,348,353,356,357,367,368,371,372,381,382,383,385,406,407,417,421,431,433,435,442,444,447,471,477,491,494,499,517,521,525,536,542,543,549,553,554,557,564,565,566,568,571,572,574,575,576,579,580,582,583,585,590,591,595,596,598,600,604,605,607,609,611,615,618,619,620,621,624,626,627,633,635,638,640,641,642,643,652,654,656,661,662,663,664,665,667,668,669,672,678,679,680,681,682,685,689,690,691,693,694,697,698,699,701,702,705,706,709,710,711,715,741,757,778,804,820 +0402_00466 10,11,12,15,16,17,19,20,34,144,146,147,151,154,179,181,182,256,257,258,259,284,285,286,287,294,300,309,333,340,341,342,345,346,347,350,352,353,354,356,358,359,360,366,367,369,374,375,376,377,378,379,380,385,387,388,389,390,391,392,394,397,398,404,406,407,413,417,419,432,438,439,442,443,448,450,451,454,465,473,483,485,486,488,492,496,500,505,507,508,520,522,524,531,539,541,546,548,550,556,561,567,568,570,572,573,583,586,587,593,594,597,602,612,613,614,615,618,622,629,637,638,639,640,655,657,658,660,663,664,675,681,683,684 +0402_00467 10,11,12,19,20,179,180,256,284,285,287,309,333,334,342,345,353,356,357,371,372,375,381,382,383,385,407,417,421,431,435,441,442,444,447,453,471,491,494,499,517,521,525,536,542,543,549,553,554,557,565,571,574,575,579,580,583,585,591,596,598,600,604,607,609,618,619,620,624,635,638,641,642,652,656,661,665,668,669,672,673,678,679,680,681,685,689,690,691,693,694,698,699,702,705,706,709,710,711,715,735,757,778,798,820 +0402_00468 10,11,19,20,179,180,256,284,285,287,309,333,334,342,345,347,353,356,357,367,371,372,382,383,385,407,417,421,431,435,437,442,444,447,449,471,491,494,499,517,521,525,536,542,543,549,553,554,557,565,571,574,575,579,580,583,585,591,596,598,600,604,607,609,618,619,620,624,635,638,641,642,652,656,661,665,668,669,672,673,678,679,680,681,685,687,689,690,693,700,705,709,710,711,736,799 +0402_00469 10,11,12,15,16,19,20,179,180,256,284,285,286,287,300,309,333,334,339,340,341,342,345,346,347,352,353,356,357,366,367,371,372,375,382,383,385,391,393,394,406,407,417,421,431,435,440,442,444,447,452,471,477,491,499,517,521,525,529,536,541,542,543,549,553,557,565,566,567,568,571,572,574,575,579,580,583,585,590,593,595,596,598,600,604,605,607,608,609,614,615,619,620,621,627,633,635,638,639,641,642,644,652,656,657,660,661,663,664,665,667,669,678,679,680,681,684,685,689,690,693,697,705,709,710,711,715,778 +0402_00470 10,11,12,13,15,16,17,19,20,21,179,180,184,185,186,191,192,193,256,284,285,286,287,300,309,333,334,340,341,342,345,346,347,352,353,356,357,358,359,360,366,367,371,372,375,376,377,378,380,382,385,387,388,390,391,392,393,394,397,398,400,401,404,407,417,419,421,431,432,435,438,439,440,442,443,444,447,450,451,452,454,465,471,473,483,485,486,488,489,491,495,496,500,503,505,507,520,521,522,524,525,528,531,536,537,539,540,541,546,547,548,550,553,556,557,561,565,567,568,570,571,572,573,577,578,579,581,583,585,586,593,594,596,597,600,601,603,604,608,609,612,614,618,619,629,634,635,637,638,639,640,641,646,648,651,655,657,658,660,661,664,665,666,669,675,678,679,680,681,682,683,684,689,692,697,703,709,710,711,713,717,738,756,771,780,801,819,834 +0402_00471 10,11,12,15,16,19,144,146,147,179,180,256,257,258,284,285,286,287,300,333,334,341,345,346,352,353,356,357,358,359,366,371,372,373,374,377,378,385,386,387,388,391,393,394,397,400,401,404,417,419,421,431,432,435,436,438,440,442,443,444,446,447,448,450,452,454,465,471,473,483,491,492,496,503,507,517,521,522,524,525,528,529,531,536,539,540,541,546,547,550,553,556,557,565,571,577,578,579,580,583,585,586,593,596,598,600,601,604,608,609,614,619,629,634,635,641,644,657,658,661,665,666,669,678,679,680,684,685,686,689,693,696,697,698,705,708,709,710,711,713,759,822 +0402_00472 10,11,12,15,16,17,34,144,146,147,256,257,284,285,286,294,300,333,341,345,346,350,352,354,356,358,359,366,369,374,375,376,377,380,388,390,391,393,394,397,400,401,404,413,417,419,420,432,438,442,443,448,450,451,454,473,483,485,486,488,489,492,496,500,505,507,508,520,522,524,525,528,529,539,540,541,546,548,561,570,573,586,587,597,612,614,637,644,655,658,659,675 +0402_00473 10,11,12,13,14,15,16,17,19,20,21,22,144,146,147,149,150,151,153,154,156,157,158,165,256,257,258,259,260,261,284,285,286,287,300,309,333,334,341,345,352,353,356,357,358,359,371,372,375,377,378,381,385,387,388,391,393,394,397,400,401,404,407,417,419,421,431,432,435,438,441,442,443,444,447,450,453,454,465,471,473,483,491,496,503,507,521,524,525,528,531,536,539,540,546,547,550,553,556,557,565,571,578,579,580,583,585,586,593,594,596,601,602,604,608,609,614,618,619,622,629,634,635,638,641,644,657,658,661,665,666,669,678,679,680,681,684,685,689,690,692,693,696,697,698,699,700,703,704,705,708,709,710,711,713 +0402_00474 10,11,12,15,16,19,144,146,147,179,180,256,257,258,284,285,286,287,300,333,334,341,342,345,346,352,353,356,357,358,359,366,367,371,372,373,374,375,377,378,382,383,385,386,387,388,391,393,394,397,400,401,404,406,417,419,431,432,435,436,438,442,443,446,447,448,450,454,465,471,473,477,483,491,492,496,499,503,507,517,521,522,524,525,528,529,531,539,540,541,542,543,546,547,549,550,553,556,557,565,566,571,574,575,577,578,579,583,585,586,590,593,595,596,600,601,604,605,607,608,609,614,619,620,627,629,634,635,638,641,642,644,652,656,657,658,661,665,666,667,669,678,679,680,681,683,684,689,690,692,697,698,699,700,703,709,710,711,713,722,736,759,785,799,822 +0402_00475 10,11,12,15,19,20,144,146,147,179,180,256,257,258,284,285,286,287,300,309,333,334,341,345,346,352,353,356,357,358,359,366,371,372,373,374,377,378,381,385,386,387,388,391,393,394,397,400,401,404,407,417,419,421,431,432,435,436,438,441,442,443,444,446,447,448,450,453,454,465,471,473,483,491,492,496,503,507,517,521,522,524,525,528,529,531,536,539,540,541,546,547,550,553,556,557,565,571,577,578,579,580,583,585,586,593,596,600,601,604,608,609,614,618,619,629,634,635,638,641,644,657,658,661,665,666,669,678,679,680,681,684,685,689,690,693,697,698,699,700,705,709,710,711,713,759,822 +0402_00476 10,11,12,15,16,19,20,21,179,180,256,284,285,286,287,300,309,333,334,339,341,345,346,352,353,356,357,366,367,371,372,375,381,385,391,393,394,406,407,417,421,431,435,440,441,442,444,447,452,453,471,491,517,521,525,529,536,537,541,553,557,565,567,570,571,579,580,581,583,585,593,596,600,603,604,608,609,612,614,616,618,619,635,638,639,641,644,646,647,657,660,661,665,669,678,679,680,681,683,684,685,686,687,688,689,690,693,697,699,705,709,710,711 +0402_00477 10,11,12,15,16,144,146,147,179,180,256,257,258,284,285,286,300,333,334,341,345,346,352,356,357,358,359,366,371,372,373,374,377,378,385,386,387,388,391,393,394,397,400,401,404,417,419,431,432,435,436,438,442,443,446,447,448,450,454,465,471,473,483,491,492,496,503,507,517,521,522,524,525,528,529,531,539,540,541,546,547,550,553,556,557,565,571,577,578,579,583,585,586,593,596,600,601,604,608,609,614,619,629,634,635,641,644,657,658,661,665,666,669,678,679,680,684,689,697,698,709,710,711,713,759,822 +0402_00478 10,11,12,13,15,16,19,20,21,34,130,132,133,144,146,147,179,180,256,284,285,286,287,294,300,309,333,334,339,341,345,346,350,352,353,354,356,357,366,369,371,372,375,381,385,391,392,393,394,407,413,417,421,431,435,440,441,442,444,447,452,453,465,471,490,491,508,517,521,525,529,536,537,541,550,553,557,565,567,570,571,579,580,581,583,585,587,593,596,598,600,603,604,608,609,612,614,618,619,634,635,638,641,644,646,647,657,659,660,661,665,669,678,679,680,684,685,689,693,697,705,709,710,711 +0402_00479 10,11,12,19,20,179,180,256,284,285,287,309,333,334,336,345,353,356,357,371,372,375,381,385,407,417,421,431,435,441,442,444,447,453,471,491,517,521,525,536,553,557,565,571,579,580,583,585,596,598,600,604,609,618,619,635,638,641,642,656,661,665,669,678,679,680,681,685,689,690,693,697,698,699,705,709,710,711,713 +0402_00480 10,11,12,15,19,179,180,256,284,285,286,287,300,333,334,345,346,352,356,357,366,367,371,372,385,391,393,394,417,421,431,435,442,447,449,452,465,471,491,517,521,525,529,541,550,553,557,565,571,579,583,585,593,596,600,604,608,609,614,619,629,634,635,641,646,647,661,665,669,678,679,680,684,689,709,710,711 +0402_00481 10,11,12,15,16,19,179,180,256,284,285,286,287,300,333,334,341,345,346,352,353,356,357,366,371,372,375,377,378,385,391,392,393,394,417,421,431,435,438,440,442,444,447,450,452,465,471,491,494,503,517,521,525,529,536,541,546,547,550,553,554,557,565,570,571,579,580,583,585,593,596,598,600,601,604,608,609,612,614,619,624,629,634,635,641,644,646,647,657,661,665,666,669,672,673,678,679,680,684,685,689,693,696,705,708,709,710,711,717,780 +0402_00482 10,11,12,15,16,144,146,147,179,180,256,257,258,284,285,286,300,333,334,341,345,346,352,356,357,358,359,366,371,372,373,374,375,377,378,385,386,387,388,391,393,394,397,400,401,404,417,419,431,432,435,436,438,442,443,446,447,448,450,454,465,471,473,483,491,492,496,503,507,517,521,522,524,525,528,529,531,539,540,541,546,547,550,553,556,557,565,571,577,578,579,583,585,586,593,596,600,601,604,608,609,614,619,629,634,635,641,644,657,658,661,665,666,669,678,679,680,684,689,697,698,709,710,711,713,759,822 +0402_00483 10,11,12,15,16,17,19,20,34,35,144,146,147,256,257,284,285,286,294,300,302,333,341,345,346,350,352,354,356,358,359,366,369,371,375,376,377,384,388,391,392,393,394,396,397,402,404,413,417,419,422,424,432,438,442,443,446,447,450,454,455,456,473,474,475,476,481,483,490,496,501,503,507,508,509,529,532,534,540,541,547,561,570,587,600,612,637,644,655,657,659 +0402_00484 10,11,12,19,20,179,180,256,284,285,287,309,333,334,345,353,356,357,371,372,381,385,407,417,421,431,435,441,442,444,447,453,471,491,517,521,525,536,553,557,565,571,579,580,583,585,596,600,604,609,618,619,635,638,641,661,665,669,678,679,680,681,685,689,690,693,697,699,700,705,709,710,711 +0402_00485 10,11,19,20,179,180,256,284,285,287,309,333,334,342,345,353,356,357,371,372,375,382,383,385,407,417,431,435,442,447,471,491,499,517,521,525,542,543,545,549,553,557,565,568,571,574,575,579,583,585,591,596,600,604,607,609,618,619,620,632,635,638,641,642,652,656,661,664,665,668,669,678,679,680,681,689,690,700,709,710,711,715,736,762,778,799,825 +0402_00486 10,11,12,15,19,179,180,256,284,285,286,287,309,333,334,342,345,346,352,353,356,357,366,371,372,375,382,383,385,391,392,407,417,431,435,442,447,471,491,499,517,521,525,541,542,543,549,553,557,565,571,574,575,579,583,585,591,593,596,600,604,607,608,609,614,618,619,620,635,638,641,642,652,656,661,665,668,669,678,679,680,681,684,689,690,697,709,710,711,715,778 +0402_00487 10,11,12,19,20,34,35,144,147,284,285,287,294,309,333,345,350,353,354,369,381,407,421,441,444,453,536,580,583,618,638,680,681,685,689,690,693,697,699,705 +0402_00488 10,11,12,19,20,284,285,287,309,333,345,347,353,367,381,407,421,441,444,453,536,572,580,583,618,638,680,681,685,689,690,693,697,699,705 +0402_00489 10,11,12,15,19,20,179,180,256,284,285,286,287,300,309,333,334,339,340,341,342,345,346,347,352,353,356,357,366,367,371,372,375,382,383,385,394,406,407,417,431,435,442,447,471,477,491,499,517,521,525,529,542,543,549,553,557,565,566,567,571,572,574,575,576,579,583,585,590,593,595,596,600,604,605,607,608,609,618,619,620,627,635,638,640,641,642,644,652,656,661,665,667,668,669,678,679,680,681,682,683,684,689,690,692,697,699,700,704,709,710,711,720,736,757,783,799,820 +0402_00490 10,11,19,20,179,180,256,284,285,287,309,333,334,342,345,353,356,357,371,372,375,382,383,385,407,417,431,435,442,447,471,491,499,517,521,525,542,543,545,549,553,557,565,568,571,574,575,579,583,585,591,596,600,604,607,609,618,619,620,632,635,638,641,642,652,656,661,664,665,668,669,678,679,680,681,689,690,699,700,709,710,711,736,757,762,799,820,825 +0402_00491 10,11,19,20,284,285,287,309,333,345,353,375,381,407,421,441,444,453,536,580,583,618,638,680,681,685,689,690,693,699,705 +0402_00492 10,11,12,19,20,284,285,287,309,333,340,342,345,347,353,367,375,381,407,421,441,444,453,463,536,538,568,572,580,583,618,638,664,680,681,685,689,690,693,697,699,705 +0402_00493 10,11,12,19,20,179,180,256,284,285,287,309,333,334,342,345,353,356,357,367,371,372,375,381,382,383,385,406,407,417,421,431,435,441,442,444,447,453,471,491,499,517,521,525,536,542,543,549,553,557,565,571,574,575,579,580,583,585,591,596,598,600,604,607,609,618,619,620,635,638,641,642,652,656,661,665,668,669,678,679,680,681,685,689,690,693,697,699,705,709,710,711,715,778 +0402_00494 10,11,12,19,20,21,179,180,256,284,285,287,309,333,334,342,345,353,356,357,367,371,372,375,381,382,383,385,406,407,417,421,431,435,441,442,444,447,453,471,477,491,494,499,517,521,525,536,542,543,545,549,553,554,557,565,566,568,571,574,575,579,580,583,585,590,591,595,596,598,600,604,605,607,609,618,619,620,624,627,631,632,635,638,641,642,652,656,661,663,664,665,667,668,669,672,673,678,679,680,681,682,685,687,689,690,691,693,694,699,700,701,702,705,706,709,710,711,715,736,762,778,799,825 +0402_00495 10,11,12,15,19,179,180,181,182,186,256,257,258,284,285,286,287,309,333,334,341,342,345,346,352,353,356,357,358,359,366,371,372,373,374,377,378,382,383,385,386,387,388,391,397,404,407,417,419,431,432,435,436,438,442,443,446,447,448,450,454,462,465,471,473,483,491,492,496,498,499,503,507,517,521,522,524,525,531,539,540,541,542,543,544,546,547,549,550,553,556,557,565,567,571,574,575,577,578,579,583,585,586,588,591,593,596,600,601,604,607,608,609,614,618,619,620,629,634,635,638,641,642,652,656,657,658,660,661,665,666,668,669,678,679,680,681,684,689,690,697,699,700,709,710,711,736,759,764,799,822,827 +0402_00496 10,11,12,15,16,19,20,144,146,147,179,180,256,257,258,284,285,286,287,300,333,334,341,342,345,346,352,353,356,357,358,359,366,367,371,372,373,374,375,377,378,382,383,385,386,387,388,391,393,394,397,400,401,404,406,417,419,421,431,432,435,436,438,440,442,443,444,446,447,448,450,452,454,465,471,473,477,483,491,492,496,499,503,507,517,521,522,524,525,528,529,531,539,540,541,542,543,546,547,549,550,553,556,557,565,566,571,574,575,577,578,579,583,585,586,590,593,595,596,600,601,604,605,607,608,609,614,619,620,627,629,634,635,638,641,642,644,646,647,652,656,657,658,661,665,666,667,669,678,679,680,681,683,684,689,690,692,697,698,699,700,703,709,710,711,713,722,736,759,785,799,822 +0402_00497 10,11,12,15,19,144,146,147,179,180,256,257,258,284,285,286,287,300,333,334,341,345,346,347,352,353,356,357,358,359,366,367,371,372,373,374,377,378,385,386,387,388,391,393,394,397,400,401,404,417,419,421,431,432,435,436,437,438,442,443,444,446,447,448,449,450,454,465,471,473,483,491,492,494,496,503,507,517,521,522,524,525,528,529,531,536,539,540,541,546,547,550,553,554,556,557,565,571,577,578,579,580,581,583,585,586,593,596,598,600,601,604,608,609,614,619,624,625,629,634,635,641,644,657,658,661,665,666,669,672,673,674,678,679,680,684,685,686,689,693,697,698,705,709,710,711,713,759,822 +0402_00498 10,11,12,19,20,179,180,256,284,285,287,309,333,342,345,353,356,367,371,372,375,382,383,385,406,407,417,435,442,447,471,477,491,499,521,525,542,543,549,553,557,565,566,571,574,575,576,579,583,585,590,591,595,596,600,604,605,607,609,618,619,620,627,635,638,640,641,642,652,654,656,661,665,667,668,669,678,679,680,681,690,691,701,702,741,804 +0402_00499 10,11,12,19,20,284,285,287,309,333,334,336,345,353,375,381,407,421,441,444,453,536,580,583,618,638,680,681,685,689,709,710,711 +0402_00500 10,11,12,19,20,179,180,186,187,256,258,284,285,287,309,333,334,342,345,353,356,357,371,372,382,383,385,407,417,431,435,442,447,471,491,499,517,521,525,542,543,549,553,557,565,571,574,575,576,579,583,585,591,596,600,604,607,609,618,619,620,635,638,640,641,642,652,654,656,661,665,668,669,678,679,680,681,689,690,691,700,702,709,710,711,715,736,741,778,799,804 +0402_00501 10,11,12,15,16,17,19,20,34,144,147,256,257,284,285,286,287,294,300,302,333,342,345,346,350,352,353,354,356,366,369,371,372,375,376,382,385,391,392,393,394,396,402,406,410,413,417,421,424,433,435,442,444,446,447,450,455,456,465,471,477,491,494,499,503,508,517,521,525,529,536,537,541,542,543,549,550,553,554,557,561,565,566,567,571,574,575,579,580,583,585,587,590,593,595,596,598,600,603,604,605,607,608,609,614,615,616,620,621,624,627,629,633,634,635,637,638,641,642,644,652,655,656,659,660,661,665,667,669,672,673,678,679,680,681,684,685,692,696,703 +0402_00502 10,11,12,15,16,19,20,21,34,144,146,147,179,180,256,284,285,286,287,294,300,306,333,334,339,341,342,345,346,352,353,354,356,357,366,367,371,372,375,382,383,384,385,391,392,393,394,406,415,417,421,431,435,440,442,444,447,452,458,460,465,466,471,477,484,491,494,499,517,521,525,529,532,533,536,541,542,543,549,550,553,554,557,565,566,570,571,574,575,579,580,582,583,585,590,593,595,596,598,600,604,605,607,608,609,612,614,619,620,624,626,627,629,634,635,638,639,641,642,643,644,646,647,652,656,657,661,665,667,669,672,673,678,679,680,681,684,685,689,690,693,699,705,709,710,711,721,737,757,784,800,820 +0402_00503 10,11,12,19,20,179,180,186,187,256,258,284,285,287,309,333,334,342,345,353,356,357,371,372,381,382,383,385,386,407,417,421,431,435,441,442,444,447,453,471,491,494,499,517,521,525,536,542,549,553,554,557,565,571,574,575,576,579,580,582,583,585,591,596,598,600,604,607,609,618,619,620,624,626,635,638,640,641,642,643,652,656,661,665,668,669,672,673,678,679,680,681,685,689,690,693,697,698,699,700,705,709,710,711,713,714,735,736,756,757,777,798,799,819,820 +0402_00504 10,11,15,19,20,179,180,256,284,285,286,287,302,309,333,334,341,342,345,352,353,356,357,371,372,375,377,378,382,383,385,396,402,407,417,424,431,435,438,442,447,450,455,456,465,471,491,499,503,515,517,521,525,542,543,544,546,547,549,550,553,557,559,565,567,571,574,575,579,583,585,588,591,593,596,600,601,604,607,608,609,618,619,620,634,635,638,641,642,650,652,656,661,665,666,668,669,678,679,680,681,684,689,690,709,710,711,715,738,764,778,801,827 +0402_00505 10,11,12,15,19,144,146,147,179,180,256,257,258,284,285,286,287,300,309,333,334,341,345,346,347,352,353,356,357,358,359,366,367,371,372,373,374,377,378,385,386,387,388,391,393,394,397,400,401,404,407,417,419,431,432,435,436,438,442,443,446,447,448,450,454,465,471,473,483,491,492,496,503,507,517,521,522,524,525,528,529,531,539,540,541,546,547,550,553,556,557,565,571,572,577,578,579,583,585,586,593,596,600,601,604,608,609,614,618,619,629,634,635,638,641,642,644,656,657,658,661,665,666,669,678,679,680,681,683,684,689,690,692,697,698,699,703,704,709,710,711,713,759,822 +0402_00506 10,11,12,19,20,179,180,256,284,285,287,309,333,334,345,353,356,357,371,372,381,385,407,417,421,431,435,441,442,444,447,453,471,491,517,521,525,536,553,557,565,571,579,580,583,585,596,600,604,609,618,619,635,638,641,661,665,669,678,679,680,681,685,689,690,693,697,698,699,705,709,710,711 +0402_00507 10,11,12,15,16,19,20,34,179,180,256,284,285,286,287,294,300,306,333,334,345,346,352,354,356,357,366,371,372,375,376,384,385,391,393,394,415,417,421,431,435,442,447,452,458,460,466,471,484,491,517,521,525,529,532,533,541,553,557,561,565,571,579,583,585,593,596,600,604,609,614,619,635,641,644,646,647,655,661,665,669,678,679,680,689,709,710,711,716,779 +0402_00508 10,11,12,15,19,144,146,147,179,180,256,257,258,284,285,286,287,300,333,334,341,345,346,347,352,353,356,357,358,359,366,367,371,372,373,374,377,378,385,386,387,388,391,393,394,397,400,401,404,417,419,421,431,432,435,436,437,438,442,443,444,446,447,448,449,450,454,465,471,473,483,491,492,496,503,507,517,521,522,524,525,528,529,531,536,539,540,541,546,547,550,553,556,557,565,571,577,578,579,580,583,585,586,593,596,598,600,601,604,608,609,614,619,629,634,635,641,644,657,658,661,665,666,669,678,679,680,684,685,686,689,693,696,697,698,705,708,709,710,711,713,759,822 +0402_00509 10,11,12,13,15,16,17,19,20,144,146,147,179,180,186,187,256,257,258,260,284,285,286,287,300,301,309,333,334,336,339,341,345,346,352,353,356,357,359,360,366,371,372,375,376,380,381,385,390,391,392,399,407,417,419,421,423,431,435,439,440,441,442,443,444,447,451,452,453,465,471,487,491,516,517,518,521,523,525,531,536,537,539,541,550,553,556,557,565,567,571,577,579,580,583,585,593,596,600,603,604,608,609,614,618,619,629,634,635,638,641,646,647,657,660,661,665,669,678,679,680,684,685,689,697,698,709,710,711,713,714,756,777,819 +0402_00510 10,11,12,15,16,144,146,147,179,180,256,257,258,284,285,286,300,333,334,341,345,346,352,356,357,358,359,366,371,372,373,374,377,378,385,386,387,388,391,393,394,397,400,401,404,417,419,420,430,431,432,435,436,438,442,443,446,447,448,450,454,465,471,473,483,491,492,496,503,507,517,521,522,524,525,528,529,531,539,540,541,546,547,550,553,556,557,565,569,571,577,578,579,583,585,586,593,596,600,601,604,608,609,614,619,629,634,635,641,644,657,658,661,665,666,669,677,678,679,680,684,689,697,698,709,710,711,713,759,822 +0402_00511 10,11,12,13,15,16,19,20,21,34,284,285,286,287,294,300,309,333,339,341,345,346,350,352,353,354,366,369,375,381,391,393,394,407,413,421,440,441,444,452,453,508,529,536,537,541,567,570,580,583,587,593,603,612,614,618,638,644,646,647,657,659,660,680,681,684,685,686,692,694,695,696,703 +0402_00512 10,11,12,15,19,144,149,150,179,180,256,284,285,286,287,300,333,334,336,341,345,352,353,356,357,371,372,375,377,378,385,391,393,394,417,421,431,435,438,440,442,444,447,450,452,465,471,491,496,503,517,521,525,536,546,547,550,553,557,565,571,579,580,583,585,586,593,596,598,600,601,604,608,609,614,619,629,634,635,641,644,646,657,658,661,665,666,669,678,679,680,684,685,686,689,693,697,698,705,709,710,711,713,759,822 +0402_00513 10,11,12,15,19,20,179,180,256,284,285,286,287,300,333,334,341,345,347,352,353,356,357,367,371,372,375,377,378,381,385,394,406,417,421,431,435,438,441,442,444,447,450,453,465,471,491,494,503,517,521,525,536,546,547,549,550,553,554,557,565,571,574,575,579,580,583,585,593,595,596,598,600,601,604,605,608,609,615,619,620,624,634,635,638,641,642,644,656,661,665,666,667,669,672,673,678,679,680,681,684,685,689,690,692,693,696,699,704,705,708,709,710,711,717,780 +0402_00514 10,11,12,13,19,20,179,180,186,187,256,258,284,285,287,309,333,334,336,342,345,353,356,357,371,372,375,381,385,407,417,421,431,433,435,441,442,444,447,453,471,491,494,517,521,525,536,553,554,557,565,571,579,580,583,585,596,598,600,604,609,618,619,624,635,638,641,642,656,661,665,669,672,673,678,679,680,681,685,689,690,693,697,698,699,700,705,709,710,711,713,735,798 +0402_00515 1,2,10,11,12,19,20,284,285,287,309,333,345,353,375,381,407,421,441,444,453,536,580,583,618,638,680,681,685,689,690,693,697,699,705 +0402_00516 10,11,12,15,19,20,284,285,286,287,300,309,333,345,346,352,353,366,375,381,391,393,394,407,421,440,441,444,452,453,529,536,537,541,567,580,583,593,603,614,644,646,647,657,660,680,684,685,689,693,697,705 +0402_00517 10,11,12,19,20,284,285,287,309,333,345,353,375,381,407,421,441,444,453,536,580,583,618,638,680,681,685,689,690,693,697,699,705 +0402_00518 10,11,12,15,19,34,35,144,147,284,285,286,287,294,300,333,345,350,352,353,354,369,394,421,440,444,452,536,580,583,593,644,680,684,685,689,693,697,705 +0402_00519 10,11,12,13,15,16,19,20,21,179,180,256,284,285,286,287,300,309,333,334,339,340,341,342,345,346,347,352,353,356,357,366,367,371,372,375,377,378,382,383,385,391,393,394,406,407,417,421,431,433,435,438,440,442,444,447,450,452,465,471,477,491,494,496,499,503,517,521,525,529,536,541,542,543,546,547,549,550,553,554,557,565,566,567,568,571,572,574,575,579,580,582,583,585,586,590,593,595,596,598,600,601,604,605,607,608,609,614,615,619,620,621,624,626,627,629,633,634,635,638,639,641,642,643,644,646,652,656,657,658,660,661,663,664,665,666,667,669,672,673,678,679,680,681,683,684,685,686,689,690,693,697,699,705,709,710,711,722,738,757,785,801,820 +0402_00520 10,11,12,15,144,146,147,179,180,256,257,258,284,285,286,300,333,334,341,345,346,352,356,357,358,359,366,371,372,373,374,377,378,385,386,387,388,391,393,394,397,400,401,404,417,419,431,432,435,436,438,442,443,446,447,448,450,454,465,471,473,483,491,492,496,503,507,517,521,522,524,525,528,529,531,539,540,541,546,547,550,553,556,557,565,571,577,578,579,583,585,586,593,596,600,601,604,608,609,614,619,629,634,635,641,644,657,658,661,665,666,669,678,679,680,684,689,697,709,710,711,759,822 +0402_00521 10,11,12,19,20,284,285,287,309,333,345,347,353,367,381,407,421,441,444,453,536,572,580,583,618,638,680,681,685,689,690,693,697,699,705 +0402_00522 10,11,12,15,16,17,144,146,147,179,181,182,256,257,258,259,284,285,286,300,333,334,341,345,346,352,356,358,359,360,366,374,375,376,377,378,379,380,385,387,388,389,390,391,393,394,397,400,401,404,417,419,431,432,435,438,439,442,443,447,448,450,451,454,465,473,483,485,486,488,489,492,496,500,505,507,520,522,524,525,528,529,531,539,541,546,548,550,556,561,570,573,586,594,597,600,602,612,614,622,629,637,644,655,657,658,675 +0402_00523 10,11,12,15,16,144,146,147,179,180,256,257,258,284,285,286,300,333,334,341,345,352,356,357,358,359,366,371,372,374,375,376,377,378,380,385,387,388,390,391,393,394,397,400,401,404,417,419,431,432,435,438,442,443,447,448,450,451,454,465,471,473,483,485,486,488,489,491,492,496,500,503,505,507,520,521,522,524,525,528,529,531,539,540,541,546,547,548,550,553,556,557,561,565,570,571,573,577,579,583,585,586,593,596,597,600,601,604,608,609,612,614,619,629,634,635,637,641,644,655,658,661,665,666,669,675,678,679,680,684,689,697,709,710,711,713,717,738,756,771,780,801,819,834 +0402_00524 10,11,12,13,19,20,21,144,145,179,180,186,187,193,194,284,285,287,309,333,334,335,336,340,342,345,347,353,367,375,381,407,421,441,444,453,536,572,580,583,618,638,680,681,685,689,690,691,693,697,698,699,700,702,705,709,710,711,712,713,777,778,798,799,819,820,840,861 +0402_00525 10,11,12,15,16,19,20,144,146,147,179,180,256,257,258,284,285,286,287,300,333,334,339,341,345,346,347,352,353,356,357,358,359,366,367,371,372,373,374,375,377,378,381,385,386,387,388,391,393,394,397,400,401,404,406,417,419,421,431,432,435,436,438,441,442,443,444,446,447,448,450,453,454,465,471,473,483,491,492,496,503,507,517,521,522,524,525,528,529,531,536,537,539,540,541,546,547,550,553,556,557,565,567,571,577,578,579,580,583,585,586,593,596,600,601,604,608,609,614,615,616,619,629,634,635,638,641,644,657,658,661,665,666,669,678,679,680,681,684,685,689,690,692,693,696,697,698,699,700,703,705,709,710,711,713,759,822 +0402_00526 10,11,12,15,19,20,144,146,147,179,180,256,257,258,284,285,286,287,300,333,334,341,345,346,352,353,356,357,358,359,366,367,371,372,373,374,375,377,378,381,385,386,387,388,391,393,394,397,400,401,404,406,417,419,421,431,432,435,436,438,441,442,443,444,446,447,448,450,453,454,465,471,473,483,491,492,496,503,507,517,521,522,524,525,528,529,531,536,539,540,541,546,547,550,553,556,557,565,571,577,578,579,580,583,585,586,593,596,598,600,601,604,608,609,614,619,629,634,635,638,641,642,644,656,657,658,661,665,666,669,678,679,680,681,683,684,685,686,689,690,692,693,696,697,698,699,703,704,705,708,709,710,711,713,759,822 +0402_00527 10,11,12,13,19,20,21,144,145,179,180,183,186,187,193,284,285,287,309,333,334,335,336,338,342,345,347,353,367,375,407,417,421,431,433,435,442,444,447,463,491,525,536,538,554,557,572,580,583,600,618,638,640,641,661,672,679,680,681,685,687,689,690,693,695,697,698,699,700,705,707,709,710,711,712,713,777,798,819,840,841,861,862 +0402_00528 10,11,12,15,19,20,21,284,285,286,287,333,340,342,345,346,347,352,353,366,367,375,381,391,392,406,421,441,444,453,536,541,567,580,582,583,593,614,615,616,638,640,643,660,680,681,683,685,686,689,690,693,697,699,705 +0402_00529 10,11,12,13,15,19,20,34,179,180,186,187,193,194,256,258,260,284,285,286,294,300,309,333,334,341,345,352,354,356,357,371,372,377,378,384,385,386,391,393,394,409,415,417,431,435,438,442,447,450,458,459,460,465,466,471,482,491,496,503,517,521,525,532,533,546,547,550,553,557,565,571,578,579,583,585,586,593,596,600,601,604,608,609,614,619,629,630,634,635,641,644,657,658,661,665,666,669,678,679,680,684,689,697,709,710,711,713,737,738,756,758,759,800,801,819,821,822 +0402_00530 10,11,12,13,19,20,21,144,145,179,180,183,186,187,193,284,285,287,309,333,334,335,336,338,340,342,345,347,353,367,375,407,417,421,431,433,435,442,444,447,463,491,525,536,538,554,557,572,580,583,600,618,638,640,641,661,672,679,680,681,682,685,689,690,693,694,697,698,699,700,705,706,709,710,711,712,713,777,778,798,799,819,820,840,841,861,862 +0402_00531 10,11,12,19,20,179,180,256,284,285,287,309,333,334,342,345,347,353,356,357,367,371,372,375,381,382,383,385,406,407,417,421,431,435,441,442,444,447,453,471,491,494,499,517,521,525,536,542,543,549,553,554,557,565,571,574,575,579,580,583,585,591,595,596,598,600,604,605,607,609,615,618,619,620,624,635,638,641,642,652,656,661,665,667,668,669,672,673,678,679,680,681,685,689,690,691,693,694,699,701,702,705,706,709,710,711,715,778 +0402_00532 10,11,12,19,20,179,180,256,284,285,287,309,333,334,336,345,353,356,357,371,372,375,381,385,407,417,421,431,435,441,442,444,447,453,471,491,517,521,525,536,553,557,565,571,579,580,583,585,596,598,600,604,609,618,619,635,638,641,642,656,661,665,669,678,679,680,681,685,689,690,693,697,698,699,705,709,710,711,713,714,777 +0402_00533 10,11,12,13,15,16,17,19,144,145,146,147,149,150,151,158,179,180,186,187,256,257,258,260,284,285,286,287,300,301,333,334,337,341,345,346,352,353,356,357,359,360,366,371,372,375,376,380,385,390,391,392,399,417,419,421,423,431,435,439,440,442,443,444,447,451,452,454,465,471,487,488,491,516,517,518,520,521,523,525,531,536,537,539,540,541,550,553,556,557,565,570,571,577,579,580,583,585,593,596,597,600,604,608,609,612,614,619,629,634,635,641,646,647,657,661,665,669,678,679,680,684,685,689,693,697,698,709,710,711,713,714,756,777,819 +0402_00534 10,11,12,19,20,284,285,287,309,333,334,336,345,353,375,381,407,421,441,444,453,536,580,583,618,638,680,681,685,689,690,693,697,699,705,709,710,711 +0402_00535 10,11,12,13,15,16,19,20,21,179,183,284,285,286,287,300,333,334,339,340,341,342,345,346,347,352,353,366,367,375,381,391,393,394,406,417,421,431,435,440,441,442,444,447,452,453,491,525,529,536,541,554,557,567,570,574,580,583,593,595,600,612,614,615,616,620,638,639,641,644,646,647,657,660,661,667,672,673,679,680,681,683,684,685,686,689,690,692,693,696,699,703,704,705,708 +0402_00536 10,11,12,15,19,20,144,146,147,179,180,256,257,258,284,285,286,287,300,333,334,341,345,346,347,352,353,356,357,358,359,366,367,371,372,373,374,375,377,378,381,385,386,387,388,391,393,394,397,400,401,404,406,417,419,421,431,432,435,436,438,441,442,443,444,446,447,448,450,453,454,465,471,473,483,491,492,496,503,507,517,521,522,524,525,528,529,531,536,539,540,541,546,547,550,553,556,557,565,571,577,578,579,580,583,585,586,593,596,598,600,601,604,608,609,614,615,619,629,634,635,638,641,642,644,656,657,658,661,665,666,669,678,679,680,681,683,684,685,686,689,690,692,693,696,697,698,699,703,704,705,708,709,710,711,713,759,822 diff --git a/processed_data/0402/0402_gradient.tsv b/processed_data/0402/0402_gradient.tsv new file mode 100644 index 000000000..88e608a98 --- /dev/null +++ b/processed_data/0402/0402_gradient.tsv @@ -0,0 +1,5 @@ +t [min] flow rate [ml/min] A [%] B [%] +0 0.28 99.5 0.5 +4 0.28 30 70 +4.5 0.28 2 98 +5.4 0.28 2 98 diff --git a/processed_data/0402/0402_info.tsv b/processed_data/0402/0402_info.tsv new file mode 100644 index 000000000..10de384f6 --- /dev/null +++ b/processed_data/0402/0402_info.tsv @@ -0,0 +1,2 @@ +id url source comment authors name missing information mail +0402 10.1038/s41586-021-03707-9 Submitted by Fangyuan Sun Shuo Han, Will Van Treuren, Curt R. Fischer, Bryan D. Merrill, Brian C. DeFelice, Juan M. Sanchez, Steven K. Higginbottom, Leah Guthrie, Lalla A. Fall, Dylan Dodd, Michael A. Fischbach & Justin L. Sonnenburg ROASMI_81 diff --git a/processed_data/0402/0402_metadata.tsv b/processed_data/0402/0402_metadata.tsv new file mode 100644 index 000000000..17e76ccf2 --- /dev/null +++ b/processed_data/0402/0402_metadata.tsv @@ -0,0 +1,2 @@ +id column.name column.usp.code column.length column.id column.particle.size column.temperature column.flowrate column.t0 eluent.A.h2o eluent.A.meoh eluent.A.acn eluent.A.iproh eluent.A.acetone eluent.A.hex eluent.A.chcl3 eluent.A.ch2cl2 eluent.A.hept eluent.A.formic eluent.A.formic.unit eluent.A.acetic eluent.A.acetic.unit eluent.A.trifluoroacetic eluent.A.trifluoroacetic.unit eluent.A.phosphor eluent.A.phosphor.unit eluent.A.nh4ac eluent.A.nh4ac.unit eluent.A.nh4form eluent.A.nh4form.unit eluent.A.nh4carb eluent.A.nh4carb.unit eluent.A.nh4bicarb eluent.A.nh4bicarb.unit eluent.A.nh4f eluent.A.nh4f.unit eluent.A.nh4oh eluent.A.nh4oh.unit eluent.A.trieth eluent.A.trieth.unit eluent.A.triprop eluent.A.triprop.unit eluent.A.tribut eluent.A.tribut.unit eluent.A.nndimethylhex eluent.A.nndimethylhex.unit eluent.A.medronic eluent.A.medronic.unit eluent.A.pH eluent.B.h2o eluent.B.meoh eluent.B.acn eluent.B.iproh eluent.B.acetone eluent.B.hex eluent.B.chcl3 eluent.B.ch2cl2 eluent.B.hept eluent.B.formic eluent.B.formic.unit eluent.B.acetic eluent.B.acetic.unit eluent.B.trifluoroacetic eluent.B.trifluoroacetic.unit eluent.B.phosphor eluent.B.phosphor.unit eluent.B.nh4ac eluent.B.nh4ac.unit eluent.B.nh4form eluent.B.nh4form.unit eluent.B.nh4carb eluent.B.nh4carb.unit eluent.B.nh4bicarb eluent.B.nh4bicarb.unit eluent.B.nh4f eluent.B.nh4f.unit eluent.B.nh4oh eluent.B.nh4oh.unit eluent.B.trieth eluent.B.trieth.unit eluent.B.triprop eluent.B.triprop.unit eluent.B.tribut eluent.B.tribut.unit eluent.B.nndimethylhex eluent.B.nndimethylhex.unit eluent.B.medronic eluent.B.medronic.unit eluent.B.pH eluent.C.h2o eluent.C.meoh eluent.C.acn eluent.C.iproh eluent.C.acetone eluent.C.hex eluent.C.chcl3 eluent.C.ch2cl2 eluent.C.hept eluent.C.formic eluent.C.formic.unit eluent.C.acetic eluent.C.acetic.unit eluent.C.trifluoroacetic eluent.C.trifluoroacetic.unit eluent.C.phosphor eluent.C.phosphor.unit eluent.C.nh4ac eluent.C.nh4ac.unit eluent.C.nh4form eluent.C.nh4form.unit eluent.C.nh4carb eluent.C.nh4carb.unit eluent.C.nh4bicarb eluent.C.nh4bicarb.unit eluent.C.nh4f eluent.C.nh4f.unit eluent.C.nh4oh eluent.C.nh4oh.unit eluent.C.trieth eluent.C.trieth.unit eluent.C.triprop eluent.C.triprop.unit eluent.C.tribut eluent.C.tribut.unit eluent.C.nndimethylhex eluent.C.nndimethylhex.unit eluent.C.medronic eluent.C.medronic.unit eluent.C.pH eluent.D.h2o eluent.D.meoh eluent.D.acn eluent.D.iproh eluent.D.acetone eluent.D.hex eluent.D.chcl3 eluent.D.ch2cl2 eluent.D.hept eluent.D.formic eluent.D.formic.unit eluent.D.acetic eluent.D.acetic.unit eluent.D.trifluoroacetic eluent.D.trifluoroacetic.unit eluent.D.phosphor eluent.D.phosphor.unit eluent.D.nh4ac eluent.D.nh4ac.unit eluent.D.nh4form eluent.D.nh4form.unit eluent.D.nh4carb eluent.D.nh4carb.unit eluent.D.nh4bicarb eluent.D.nh4bicarb.unit eluent.D.nh4f eluent.D.nh4f.unit eluent.D.nh4oh eluent.D.nh4oh.unit eluent.D.trieth eluent.D.trieth.unit eluent.D.triprop eluent.D.triprop.unit eluent.D.tribut eluent.D.tribut.unit eluent.D.nndimethylhex eluent.D.nndimethylhex.unit eluent.D.medronic eluent.D.medronic.unit eluent.D.pH gradient.start.A gradient.start.B gradient.start.C gradient.start.D gradient.end.A gradient.end.B gradient.end.C gradient.end.D +0402 Waters ACQUITY UPLC BEH C18 L1 100 2.1 1.7 40 0.35 0.63 100 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 6.5 mM 0 0 0 0 0 0 100 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 6.5 mM 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 99.5 0.5 0 0 2 98 0 0 diff --git a/processed_data/0402/0402_report_canonical.pdf b/processed_data/0402/0402_report_canonical.pdf new file mode 100644 index 000000000..1c98abc4c Binary files /dev/null and b/processed_data/0402/0402_report_canonical.pdf differ diff --git a/processed_data/0402/0402_report_isomeric.pdf b/processed_data/0402/0402_report_isomeric.pdf new file mode 100644 index 000000000..9416f3c40 Binary files /dev/null and b/processed_data/0402/0402_report_isomeric.pdf differ diff --git a/processed_data/0402/0402_rtdata_canonical_success.tsv b/processed_data/0402/0402_rtdata_canonical_success.tsv new file mode 100644 index 000000000..9f006176f --- /dev/null +++ b/processed_data/0402/0402_rtdata_canonical_success.tsv @@ -0,0 +1,537 @@ +id name formula rt smiles.std inchi.std inchikey.std classyfire.kingdom classyfire.superclass classyfire.class classyfire.subclass classyfire.level5 classyfire.level6 comment +0402_00001 C6H18O24P6 0.58828602 C1(C(C(C(C(C1OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O InChI=1S/C6H18O24P6/c7-31(8,9)25-1-2(26-32(10,11)12)4(28-34(16,17)18)6(30-36(22,23)24)5(29-35(19,20)21)3(1)27-33(13,14)15/h1-6H,(H2,7,8,9)(H2,10,11,12)(H2,13,14,15)(H2,16,17,18)(H2,19,20,21)(H2,22,23,24) IMQLKJBTEOYOSI-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Alcohols and polyols (CHEMONTID:0000129) Cyclic alcohols and derivatives (CHEMONTID:0001292) Cyclitols and derivatives (CHEMONTID:0002509) +0402_00002 C10H15N5O10P2 0.62080789 C1=NC(=C2C(=N1)N(C=N2)C3C(C(C(O3)COP(=O)(O)O)OP(=O)(O)O)O)N InChI=1S/C10H15N5O10P2/c11-8-5-9(13-2-12-8)15(3-14-5)10-6(16)7(25-27(20,21)22)4(24-10)1-23-26(17,18)19/h2-4,6-7,10,16H,1H2,(H2,11,12,13)(H2,17,18,19)(H2,20,21,22) WHTCPDAXWFLDIH-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Nucleosides, nucleotides, and analogues (CHEMONTID:0000289) Purine nucleotides (CHEMONTID:0001506) Purine ribonucleotides (CHEMONTID:0001544) Purine ribonucleoside bisphosphates (CHEMONTID:0000026) Purine ribonucleoside 3',5'-bisphosphates (CHEMONTID:0002209) +0402_00003 C9H16N3O14P3 0.62368644 C1=CN(C(=O)N=C1N)C2C(C(C(O2)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O InChI=1S/C9H16N3O14P3/c10-5-1-2-12(9(15)11-5)8-7(14)6(13)4(24-8)3-23-28(19,20)26-29(21,22)25-27(16,17)18/h1-2,4,6-8,13-14H,3H2,(H,19,20)(H,21,22)(H2,10,11,15)(H2,16,17,18) PCDQPRRSZKQHHS-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Nucleosides, nucleotides, and analogues (CHEMONTID:0000289) Pyrimidine nucleotides (CHEMONTID:0001509) Pyrimidine ribonucleotides (CHEMONTID:0002147) Pyrimidine ribonucleoside triphosphates (CHEMONTID:0001622) NA (NA) +0402_00004 C9H15N2O15P3 0.63079769 C1=CN(C(=O)NC1=O)C2C(C(C(O2)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O InChI=1S/C9H15N2O15P3/c12-5-1-2-11(9(15)10-5)8-7(14)6(13)4(24-8)3-23-28(19,20)26-29(21,22)25-27(16,17)18/h1-2,4,6-8,13-14H,3H2,(H,19,20)(H,21,22)(H,10,12,15)(H2,16,17,18) PGAVKCOVUIYSFO-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Nucleosides, nucleotides, and analogues (CHEMONTID:0000289) Pyrimidine nucleotides (CHEMONTID:0001509) Pyrimidine ribonucleotides (CHEMONTID:0002147) Pyrimidine ribonucleoside triphosphates (CHEMONTID:0001622) NA (NA) +0402_00005 C6H13O10P 0.63239004 C(C(C(C(C(C(=O)O)O)O)O)O)OP(=O)(O)O InChI=1S/C6H13O10P/c7-2(1-16-17(13,14)15)3(8)4(9)5(10)6(11)12/h2-5,7-10H,1H2,(H,11,12)(H2,13,14,15) BIRSGZKFKXLSJQ-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbohydrates and carbohydrate conjugates (CHEMONTID:0000011) Monosaccharides (CHEMONTID:0001540) Monosaccharide phosphates (CHEMONTID:0001541) +0402_00006 C6H8O7 0.63264809 C(C(=O)O)C(CC(=O)O)(C(=O)O)O InChI=1S/C6H8O7/c7-3(8)1-6(13,5(11)12)2-4(9)10/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12) KRKNYBCHXYNGOX-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Tricarboxylic acids and derivatives (CHEMONTID:0001986) NA (NA) NA (NA) +0402_00007 C6H6O6 0.63454287 C(C(=CC(=O)O)C(=O)O)C(=O)O InChI=1S/C6H6O6/c7-4(8)1-3(6(11)12)2-5(9)10/h1H,2H2,(H,7,8)(H,9,10)(H,11,12) GTZCVFVGUGFEME-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Tricarboxylic acids and derivatives (CHEMONTID:0001986) NA (NA) NA (NA) +0402_00008 C3H5O6P 0.63774059 C=C(C(=O)O)OP(=O)(O)O InChI=1S/C3H5O6P/c1-2(3(4)5)9-10(6,7)8/h1H2,(H,4,5)(H2,6,7,8) DTBNBXWJWCWCIK-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Organic phosphoric acids and derivatives (CHEMONTID:0000402) Phosphate esters (CHEMONTID:0000408) NA (NA) NA (NA) +0402_00009 C9H15N2O14P3 0.63834754 C1C(C(OC1N2C=CC(=O)NC2=O)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O InChI=1S/C9H15N2O14P3/c12-5-3-8(11-2-1-7(13)10-9(11)14)23-6(5)4-22-27(18,19)25-28(20,21)24-26(15,16)17/h1-2,5-6,8,12H,3-4H2,(H,18,19)(H,20,21)(H,10,13,14)(H2,15,16,17) AHCYMLUZIRLXAA-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Nucleosides, nucleotides, and analogues (CHEMONTID:0000289) Pyrimidine nucleotides (CHEMONTID:0001509) Pyrimidine deoxyribonucleotides (CHEMONTID:0002148) Pyrimidine deoxyribonucleoside triphosphates (CHEMONTID:0002153) Pyrimidine 2'-deoxyribonucleoside triphosphates (CHEMONTID:0002162) +0402_00010 C6H8O7 0.63965296 C(C(C(C(=O)O)O)C(=O)O)C(=O)O InChI=1S/C6H8O7/c7-3(8)1-2(5(10)11)4(9)6(12)13/h2,4,9H,1H2,(H,7,8)(H,10,11)(H,12,13) ODBLHEXUDAPZAU-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Tricarboxylic acids and derivatives (CHEMONTID:0001986) NA (NA) NA (NA) +0402_00011 C10H15N4O14P3 0.64022599 C1=NC2=C(C(=O)N1)N=CN2C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O InChI=1S/C10H15N4O14P3/c15-6-4(1-25-30(21,22)28-31(23,24)27-29(18,19)20)26-10(7(6)16)14-3-13-5-8(14)11-2-12-9(5)17/h2-4,6-7,10,15-16H,1H2,(H,21,22)(H,23,24)(H,11,12,17)(H2,18,19,20) HAEJPQIATWHALX-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Nucleosides, nucleotides, and analogues (CHEMONTID:0000289) Purine nucleotides (CHEMONTID:0001506) Purine ribonucleotides (CHEMONTID:0001544) Purine ribonucleoside triphosphates (CHEMONTID:0001619) NA (NA) +0402_00012 C15H22N2O18P2 0.64434604 C1=CN(C(=O)NC1=O)C2C(C(C(O2)COP(=O)(O)OP(=O)(O)OC3C(C(C(C(O3)C(=O)O)O)O)O)O)O InChI=1S/C15H22N2O18P2/c18-5-1-2-17(15(26)16-5)12-9(22)6(19)4(32-12)3-31-36(27,28)35-37(29,30)34-14-10(23)7(20)8(21)11(33-14)13(24)25/h1-2,4,6-12,14,19-23H,3H2,(H,24,25)(H,27,28)(H,29,30)(H,16,18,26) HDYANYHVCAPMJV-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Nucleosides, nucleotides, and analogues (CHEMONTID:0000289) Pyrimidine nucleotides (CHEMONTID:0001509) Pyrimidine nucleotide sugars (CHEMONTID:0001296) NA (NA) NA (NA) +0402_00013 C10H16N5O14P3 0.64451146 C1=NC2=C(N1C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O)N=C(NC2=O)N InChI=1S/C10H16N5O14P3/c11-10-13-7-4(8(18)14-10)12-2-15(7)9-6(17)5(16)3(27-9)1-26-31(22,23)29-32(24,25)28-30(19,20)21/h2-3,5-6,9,16-17H,1H2,(H,22,23)(H,24,25)(H2,19,20,21)(H3,11,13,14,18) XKMLYUALXHKNFT-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Nucleosides, nucleotides, and analogues (CHEMONTID:0000289) Purine nucleotides (CHEMONTID:0001506) Purine ribonucleotides (CHEMONTID:0001544) Purine ribonucleoside triphosphates (CHEMONTID:0001619) NA (NA) +0402_00014 C3H7O7P 0.64475805 C(C(C(=O)O)O)OP(=O)(O)O InChI=1S/C3H7O7P/c4-2(3(5)6)1-10-11(7,8)9/h2,4H,1H2,(H,5,6)(H2,7,8,9) OSJPPGNTCRNQQC-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbohydrates and carbohydrate conjugates (CHEMONTID:0000011) Sugar acids and derivatives (CHEMONTID:0000215) NA (NA) +0402_00015 C3H7O7P 0.64483174 C(C(C(=O)O)OP(=O)(O)O)O InChI=1S/C3H7O7P/c4-1-2(3(5)6)10-11(7,8)9/h2,4H,1H2,(H,5,6)(H2,7,8,9) GXIURPTVHJPJLF-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbohydrates and carbohydrate conjugates (CHEMONTID:0000011) Sugar acids and derivatives (CHEMONTID:0000215) NA (NA) +0402_00016 C9H15N3O11P2 0.64602319 C1=CN(C(=O)N=C1N)C2C(C(C(O2)COP(=O)(O)OP(=O)(O)O)O)O InChI=1S/C9H15N3O11P2/c10-5-1-2-12(9(15)11-5)8-7(14)6(13)4(22-8)3-21-25(19,20)23-24(16,17)18/h1-2,4,6-8,13-14H,3H2,(H,19,20)(H2,10,11,15)(H2,16,17,18) ZWIADYZPOWUWEW-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Nucleosides, nucleotides, and analogues (CHEMONTID:0000289) Pyrimidine nucleotides (CHEMONTID:0001509) Pyrimidine ribonucleotides (CHEMONTID:0002147) Pyrimidine ribonucleoside diphosphates (CHEMONTID:0001621) NA (NA) +0402_00017 C6H8O6 0.64638887 C(C(CC(=O)O)C(=O)O)C(=O)O InChI=1S/C6H8O6/c7-4(8)1-3(6(11)12)2-5(9)10/h3H,1-2H2,(H,7,8)(H,9,10)(H,11,12) KQTIIICEAUMSDG-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Tricarboxylic acids and derivatives (CHEMONTID:0001986) NA (NA) NA (NA) +0402_00018 C9H14N2O12P2 0.65724485 C1=CN(C(=O)NC1=O)C2C(C(C(O2)COP(=O)(O)OP(=O)(O)O)O)O InChI=1S/C9H14N2O12P2/c12-5-1-2-11(9(15)10-5)8-7(14)6(13)4(22-8)3-21-25(19,20)23-24(16,17)18/h1-2,4,6-8,13-14H,3H2,(H,19,20)(H,10,12,15)(H2,16,17,18) XCCTYIAWTASOJW-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Nucleosides, nucleotides, and analogues (CHEMONTID:0000289) Pyrimidine nucleotides (CHEMONTID:0001509) Pyrimidine ribonucleotides (CHEMONTID:0002147) Pyrimidine ribonucleoside diphosphates (CHEMONTID:0001621) NA (NA) +0402_00019 C2H5O5P 0.65740303 C(C(=O)O)P(=O)(O)O InChI=1S/C2H5O5P/c3-2(4)1-8(5,6)7/h1H2,(H,3,4)(H2,5,6,7) XUYJLQHKOGNDPB-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Organic phosphonic acids and derivatives (CHEMONTID:0000419) Organic phosphonic acids (CHEMONTID:0001302) NA (NA) NA (NA) +0402_00020 C9H15N3O10P2 0.65844972 C1C(C(OC1N2C=CC(=NC2=O)N)COP(=O)(O)OP(=O)(O)O)O InChI=1S/C9H15N3O10P2/c10-7-1-2-12(9(14)11-7)8-3-5(13)6(21-8)4-20-24(18,19)22-23(15,16)17/h1-2,5-6,8,13H,3-4H2,(H,18,19)(H2,10,11,14)(H2,15,16,17) FTDHDKPUHBLBTL-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organic oxoanionic compounds (CHEMONTID:0000463) Organic pyrophosphates (CHEMONTID:0001804) NA (NA) NA (NA) +0402_00021 C6H10O8 0.66257407 C(C(C(C(=O)O)O)O)(C(C(=O)O)O)O InChI=1S/C6H10O8/c7-1(3(9)5(11)12)2(8)4(10)6(13)14/h1-4,7-10H,(H,11,12)(H,13,14) DSLZVSRJTYRBFB-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbohydrates and carbohydrate conjugates (CHEMONTID:0000011) Sugar acids and derivatives (CHEMONTID:0000215) Glucuronic acid derivatives (CHEMONTID:0002094) +0402_00022 C4H4O4 0.66311134 C(=CC(=O)O)C(=O)O InChI=1S/C4H4O4/c5-3(6)1-2-4(7)8/h1-2H,(H,5,6)(H,7,8) VZCYOOQTPOCHFL-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Dicarboxylic acids and derivatives (CHEMONTID:0000346) NA (NA) NA (NA) +0402_00023 C3H4O4 0.66382489 C(C(=O)O)C(=O)O InChI=1S/C3H4O4/c4-2(5)1-3(6)7/h1H2,(H,4,5)(H,6,7) OFOBLEOULBTSOW-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Dicarboxylic acids and derivatives (CHEMONTID:0000346) NA (NA) NA (NA) +0402_00024 C5H8O5 0.66390684 C(C(CC(=O)O)O)C(=O)O InChI=1S/C5H8O5/c6-3(1-4(7)8)2-5(9)10/h3,6H,1-2H2,(H,7,8)(H,9,10) ZQHYXNSQOIDNTL-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Hydroxy acids and derivatives (CHEMONTID:0000472) Beta hydroxy acids and derivatives (CHEMONTID:0001713) NA (NA) NA (NA) +0402_00025 C10H14N4O11P2 0.66609131 C1=NC2=C(C(=O)N1)N=CN2C3C(C(C(O3)COP(=O)(O)OP(=O)(O)O)O)O InChI=1S/C10H14N4O11P2/c15-6-4(1-23-27(21,22)25-26(18,19)20)24-10(7(6)16)14-3-13-5-8(14)11-2-12-9(5)17/h2-4,6-7,10,15-16H,1H2,(H,21,22)(H,11,12,17)(H2,18,19,20) JPXZQMKKFWMMGK-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Nucleosides, nucleotides, and analogues (CHEMONTID:0000289) Purine nucleotides (CHEMONTID:0001506) Purine ribonucleotides (CHEMONTID:0001544) Purine ribonucleoside diphosphates (CHEMONTID:0001618) NA (NA) +0402_00026 C3H8NO6P 0.66645562 C(C(C(=O)O)N)OP(=O)(O)O InChI=1S/C3H8NO6P/c4-2(3(5)6)1-10-11(7,8)9/h2H,1,4H2,(H,5,6)(H2,7,8,9) BZQFBWGGLXLEPQ-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0402_00027 C5H6O4 0.66651849 C=C(CC(=O)O)C(=O)O InChI=1S/C5H6O4/c1-3(5(8)9)2-4(6)7/h1-2H2,(H,6,7)(H,8,9) LVHBHZANLOWSRM-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Fatty Acyls (CHEMONTID:0003909) Fatty acids and conjugates (CHEMONTID:0000262) Branched fatty acids (CHEMONTID:0000338) NA (NA) +0402_00028 C6H13O9P 0.66725499 C(C(C(C(C(=O)CO)O)O)O)OP(=O)(O)O InChI=1S/C6H13O9P/c7-1-3(8)5(10)6(11)4(9)2-15-16(12,13)14/h4-7,9-11H,1-2H2,(H2,12,13,14) GSXOAOHZAIYLCY-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbohydrates and carbohydrate conjugates (CHEMONTID:0000011) Monosaccharides (CHEMONTID:0001540) Hexoses (CHEMONTID:0001498) +0402_00029 C6H10O8 0.66756559 C(C(C(C(=O)O)O)O)(C(C(=O)O)O)O InChI=1S/C6H10O8/c7-1(3(9)5(11)12)2(8)4(10)6(13)14/h1-4,7-10H,(H,11,12)(H,13,14) DSLZVSRJTYRBFB-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbohydrates and carbohydrate conjugates (CHEMONTID:0000011) Sugar acids and derivatives (CHEMONTID:0000215) Glucuronic acid derivatives (CHEMONTID:0002094) +0402_00030 C5H11O8P 0.66764257 C(C1C(C(C(O1)O)O)O)OP(=O)(O)O InChI=1S/C5H11O8P/c6-3-2(1-12-14(9,10)11)13-5(8)4(3)7/h2-8H,1H2,(H2,9,10,11) KTVPXOYAKDPRHY-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbohydrates and carbohydrate conjugates (CHEMONTID:0000011) Monosaccharides (CHEMONTID:0001540) Pentoses (CHEMONTID:0001497) +0402_00031 C4H6O5 0.66808014 C(C(C(=O)O)O)C(=O)O InChI=1S/C4H6O5/c5-2(4(8)9)1-3(6)7/h2,5H,1H2,(H,6,7)(H,8,9) BJEPYKJPYRNKOW-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Hydroxy acids and derivatives (CHEMONTID:0000472) Beta hydroxy acids and derivatives (CHEMONTID:0001713) NA (NA) NA (NA) +0402_00032 C10H15N5O11P2 0.66903346 C1=NC2=C(N1C3C(C(C(O3)COP(=O)(O)OP(=O)(O)O)O)O)N=C(NC2=O)N InChI=1S/C10H15N5O11P2/c11-10-13-7-4(8(18)14-10)12-2-15(7)9-6(17)5(16)3(25-9)1-24-28(22,23)26-27(19,20)21/h2-3,5-6,9,16-17H,1H2,(H,22,23)(H2,19,20,21)(H3,11,13,14,18) QGWNDRXFNXRZMB-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Nucleosides, nucleotides, and analogues (CHEMONTID:0000289) Purine nucleotides (CHEMONTID:0001506) Purine ribonucleotides (CHEMONTID:0001544) Purine ribonucleoside diphosphates (CHEMONTID:0001618) NA (NA) +0402_00033 C5H8O5 0.66915474 CC(CC(=O)O)(C(=O)O)O InChI=1S/C5H8O5/c1-5(10,4(8)9)2-3(6)7/h10H,2H2,1H3,(H,6,7)(H,8,9) XFTRTWQBIOMVPK-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Fatty Acyls (CHEMONTID:0003909) Fatty acids and conjugates (CHEMONTID:0000262) Hydroxy fatty acids (CHEMONTID:0000341) NA (NA) +0402_00034 C4H6O4 0.66969017 C(CC(=O)O)C(=O)O InChI=1S/C4H6O4/c5-3(6)1-2-4(7)8/h1-2H2,(H,5,6)(H,7,8) KDYFGRWQOYBRFD-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Dicarboxylic acids and derivatives (CHEMONTID:0000346) NA (NA) NA (NA) +0402_00035 C4H6O6 0.66979447 C(C(C(=O)O)O)(C(=O)O)O InChI=1S/C4H6O6/c5-1(3(7)8)2(6)4(9)10/h1-2,5-6H,(H,7,8)(H,9,10) FEWJPZIEWOKRBE-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbohydrates and carbohydrate conjugates (CHEMONTID:0000011) Sugar acids and derivatives (CHEMONTID:0000215) NA (NA) +0402_00036 C6H13O9P 0.67028986 C(C1C(C(C(C(O1)O)O)O)O)OP(=O)(O)O InChI=1S/C6H13O9P/c7-3-2(1-14-16(11,12)13)15-6(10)5(9)4(3)8/h2-10H,1H2,(H2,11,12,13) NBSCHQHZLSJFNQ-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbohydrates and carbohydrate conjugates (CHEMONTID:0000011) Monosaccharides (CHEMONTID:0001540) Hexoses (CHEMONTID:0001498) +0402_00037 C6H13O9P 0.67033011 C(C1C(C(C(C(O1)OP(=O)(O)O)O)O)O)O InChI=1S/C6H13O9P/c7-1-2-3(8)4(9)5(10)6(14-2)15-16(11,12)13/h2-10H,1H2,(H2,11,12,13) HXXFSFRBOHSIMQ-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbohydrates and carbohydrate conjugates (CHEMONTID:0000011) Monosaccharides (CHEMONTID:0001540) Monosaccharide phosphates (CHEMONTID:0001541) +0402_00038 C3H9O6P 0.67064864 C(C(CO)OP(=O)(O)O)O InChI=1S/C3H9O6P/c4-1-3(2-5)9-10(6,7)8/h3-5H,1-2H2,(H2,6,7,8) DHCLVCXQIBBOPH-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Glycerophospholipids (CHEMONTID:0000256) Glycerophosphates (CHEMONTID:0002214) NA (NA) NA (NA) +0402_00039 C5H8O4 0.67181534 C(CC(=O)O)CC(=O)O InChI=1S/C5H8O4/c6-4(7)2-1-3-5(8)9/h1-3H2,(H,6,7)(H,8,9) JFCQEDHGNNZCLN-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Dicarboxylic acids and derivatives (CHEMONTID:0000346) NA (NA) NA (NA) +0402_00040 C3H4O3S 0.67196464 C(C(=O)C(=O)O)S InChI=1S/C3H4O3S/c4-2(1-7)3(5)6/h7H,1H2,(H,5,6) OJOLFAIGOXZBCI-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Keto acids and derivatives (CHEMONTID:0000389) Alpha-keto acids and derivatives (CHEMONTID:0001113) NA (NA) NA (NA) +0402_00041 C4H6O4 0.67256266 CC(C(=O)O)C(=O)O InChI=1S/C4H6O4/c1-2(3(5)6)4(7)8/h2H,1H3,(H,5,6)(H,7,8) ZIYVHBGGAOATLY-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Dicarboxylic acids and derivatives (CHEMONTID:0000346) NA (NA) NA (NA) +0402_00042 C4H6O6 0.67259482 C(C(C(=O)O)O)(C(=O)O)O InChI=1S/C4H6O6/c5-1(3(7)8)2(6)4(9)10/h1-2,5-6H,(H,7,8)(H,9,10) FEWJPZIEWOKRBE-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbohydrates and carbohydrate conjugates (CHEMONTID:0000011) Sugar acids and derivatives (CHEMONTID:0000215) NA (NA) +0402_00043 C6H8O5 0.67274394 C(CC(=O)C(=O)O)CC(=O)O InChI=1S/C6H8O5/c7-4(6(10)11)2-1-3-5(8)9/h1-3H2,(H,8,9)(H,10,11) FGSBNBBHOZHUBO-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Keto acids and derivatives (CHEMONTID:0000389) Medium-chain keto acids and derivatives (CHEMONTID:0001415) NA (NA) NA (NA) +0402_00044 C7H11NO5 0.67301589 CC(=O)NC(CCC(=O)O)C(=O)O InChI=1S/C7H11NO5/c1-4(9)8-5(7(12)13)2-3-6(10)11/h5H,2-3H2,1H3,(H,8,9)(H,10,11)(H,12,13) RFMMMVDNIPUKGG-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0402_00045 C5H8O4 0.67339686 CC(CC(=O)O)C(=O)O InChI=1S/C5H8O4/c1-3(5(8)9)2-4(6)7/h3H,2H2,1H3,(H,6,7)(H,8,9) WXUAQHNMJWJLTG-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Fatty Acyls (CHEMONTID:0003909) Fatty acids and conjugates (CHEMONTID:0000262) Branched fatty acids (CHEMONTID:0000338) Methyl-branched fatty acids (CHEMONTID:0003544) +0402_00046 C3H2O5 0.67427596 C(=O)(C(=O)O)C(=O)O InChI=1S/C3H2O5/c4-1(2(5)6)3(7)8/h(H,5,6)(H,7,8) XEEVLJKYYUVTRC-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Dicarboxylic acids and derivatives (CHEMONTID:0000346) NA (NA) NA (NA) +0402_00047 C5H6O5 0.67437576 C(CC(=O)O)C(=O)C(=O)O InChI=1S/C5H6O5/c6-3(5(9)10)1-2-4(7)8/h1-2H2,(H,7,8)(H,9,10) KPGXRSRHYNQIFN-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Keto acids and derivatives (CHEMONTID:0000389) Gamma-keto acids and derivatives (CHEMONTID:0001115) NA (NA) NA (NA) +0402_00048 C9H14N3O8P 0.67651626 C1=CN(C(=O)N=C1N)C2C(C(C(O2)CO)OP(=O)(O)O)O InChI=1S/C9H14N3O8P/c10-5-1-2-12(9(15)11-5)8-6(14)7(4(3-13)19-8)20-21(16,17)18/h1-2,4,6-8,13-14H,3H2,(H2,10,11,15)(H2,16,17,18) UOOOPKANIPLQPU-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Nucleosides, nucleotides, and analogues (CHEMONTID:0000289) Ribonucleoside 3'-phosphates (CHEMONTID:0004404) NA (NA) NA (NA) NA (NA) +0402_00049 C10H13N4O9P 0.67652019 C1=NC2=C(N1C3C(C(C(O3)COP(=O)(O)O)O)O)NC(=O)NC2=O InChI=1S/C10H13N4O9P/c15-5-3(1-22-24(19,20)21)23-9(6(5)16)14-2-11-4-7(14)12-10(18)13-8(4)17/h2-3,5-6,9,15-16H,1H2,(H2,19,20,21)(H2,12,13,17,18) DCTLYFZHFGENCW-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Nucleosides, nucleotides, and analogues (CHEMONTID:0000289) Purine nucleotides (CHEMONTID:0001506) Purine ribonucleotides (CHEMONTID:0001544) Purine ribonucleoside monophosphates (CHEMONTID:0001617) NA (NA) +0402_00050 C6H10O5 0.67709477 CC(CC(=O)O)(CC(=O)O)O InChI=1S/C6H10O5/c1-6(11,2-4(7)8)3-5(9)10/h11H,2-3H2,1H3,(H,7,8)(H,9,10) NPOAOTPXWNWTSH-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Fatty Acyls (CHEMONTID:0003909) Fatty acids and conjugates (CHEMONTID:0000262) Hydroxy fatty acids (CHEMONTID:0000341) NA (NA) +0402_00051 C6H10O5 0.67743927 C(CC(C(=O)O)O)CC(=O)O InChI=1S/C6H10O5/c7-4(6(10)11)2-1-3-5(8)9/h4,7H,1-3H2,(H,8,9)(H,10,11) OTTXIFWBPRRYOG-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Fatty Acyls (CHEMONTID:0003909) Fatty acids and conjugates (CHEMONTID:0000262) Medium-chain fatty acids (CHEMONTID:0003086) NA (NA) +0402_00052 C5H8O5 0.67769884 C(CC(=O)O)C(C(=O)O)O InChI=1S/C5H8O5/c6-3(5(9)10)1-2-4(7)8/h3,6H,1-2H2,(H,7,8)(H,9,10) HWXBTNAVRSUOJR-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Hydroxy acids and derivatives (CHEMONTID:0000472) Short-chain hydroxy acids and derivatives (CHEMONTID:0000266) NA (NA) NA (NA) +0402_00053 C6H9NO5 0.67800796 CC(=O)NC(CC(=O)O)C(=O)O InChI=1S/C6H9NO5/c1-3(8)7-4(6(11)12)2-5(9)10/h4H,2H2,1H3,(H,7,8)(H,9,10)(H,11,12) OTCCIMWXFLJLIA-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0402_00054 C4H6O5 0.68051141 C(C(C(=O)O)O)C(=O)O InChI=1S/C4H6O5/c5-2(4(8)9)1-3(6)7/h2,5H,1H2,(H,6,7)(H,8,9) BJEPYKJPYRNKOW-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Hydroxy acids and derivatives (CHEMONTID:0000472) Beta hydroxy acids and derivatives (CHEMONTID:0001713) NA (NA) NA (NA) +0402_00055 C6H10O4 0.68122641 CC(CCC(=O)O)C(=O)O InChI=1S/C6H10O4/c1-4(6(9)10)2-3-5(7)8/h4H,2-3H2,1H3,(H,7,8)(H,9,10) AQYCMVICBNBXNA-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Fatty Acyls (CHEMONTID:0003909) Fatty acids and conjugates (CHEMONTID:0000262) Branched fatty acids (CHEMONTID:0000338) Methyl-branched fatty acids (CHEMONTID:0003544) +0402_00056 C4H4O4 0.68166295 C(=CC(=O)O)C(=O)O InChI=1S/C4H4O4/c5-3(6)1-2-4(7)8/h1-2H,(H,5,6)(H,7,8) VZCYOOQTPOCHFL-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Dicarboxylic acids and derivatives (CHEMONTID:0000346) NA (NA) NA (NA) +0402_00057 C6H14NO8P 0.68180526 C(C1C(C(C(C(O1)O)N)O)O)OP(=O)(O)O InChI=1S/C6H14NO8P/c7-3-5(9)4(8)2(15-6(3)10)1-14-16(11,12)13/h2-6,8-10H,1,7H2,(H2,11,12,13) XHMJOUIAFHJHBW-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbohydrates and carbohydrate conjugates (CHEMONTID:0000011) Monosaccharides (CHEMONTID:0001540) Hexoses (CHEMONTID:0001498) +0402_00058 C5H8O4 0.68293907 CCC(C(=O)O)C(=O)O InChI=1S/C5H8O4/c1-2-3(4(6)7)5(8)9/h3H,2H2,1H3,(H,6,7)(H,8,9) UKFXDFUAPNAMPJ-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Fatty Acyls (CHEMONTID:0003909) Fatty acids and conjugates (CHEMONTID:0000262) Branched fatty acids (CHEMONTID:0000338) NA (NA) +0402_00059 C5H6O4 0.68405707 CC(=CC(=O)O)C(=O)O InChI=1S/C5H6O4/c1-3(5(8)9)2-4(6)7/h2H,1H3,(H,6,7)(H,8,9) HNEGQIOMVPPMNR-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Fatty Acyls (CHEMONTID:0003909) Fatty acids and conjugates (CHEMONTID:0000262) Branched fatty acids (CHEMONTID:0000338) Methyl-branched fatty acids (CHEMONTID:0003544) +0402_00060 C6H10O4 0.68460221 CC(CC(=O)O)CC(=O)O InChI=1S/C6H10O4/c1-4(2-5(7)8)3-6(9)10/h4H,2-3H2,1H3,(H,7,8)(H,9,10) XJMMNTGIMDZPMU-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Fatty Acyls (CHEMONTID:0003909) Fatty acids and conjugates (CHEMONTID:0000262) Branched fatty acids (CHEMONTID:0000338) Methyl-branched fatty acids (CHEMONTID:0003544) +0402_00061 C6H10O4 0.69087466 C(CCC(=O)O)CC(=O)O InChI=1S/C6H10O4/c7-5(8)3-1-2-4-6(9)10/h1-4H2,(H,7,8)(H,9,10) WNLRTRBMVRJNCN-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Fatty Acyls (CHEMONTID:0003909) Fatty acids and conjugates (CHEMONTID:0000262) Medium-chain fatty acids (CHEMONTID:0003086) NA (NA) +0402_00062 C9H13N2O9P 0.69422886 C1=CN(C(=O)NC1=O)C2C(C(C(O2)COP(=O)(O)O)O)O InChI=1S/C9H13N2O9P/c12-5-1-2-11(9(15)10-5)8-7(14)6(13)4(20-8)3-19-21(16,17)18/h1-2,4,6-8,13-14H,3H2,(H,10,12,15)(H2,16,17,18) DJJCXFVJDGTHFX-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Nucleosides, nucleotides, and analogues (CHEMONTID:0000289) Pyrimidine nucleotides (CHEMONTID:0001509) Pyrimidine ribonucleotides (CHEMONTID:0002147) Pyrimidine ribonucleoside monophosphates (CHEMONTID:0001620) NA (NA) +0402_00063 C10H16N5O13P3 0.69546187 C1=NC(=C2C(=N1)N(C=N2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O)N InChI=1S/C10H16N5O13P3/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(26-10)1-25-30(21,22)28-31(23,24)27-29(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H,23,24)(H2,11,12,13)(H2,18,19,20) ZKHQWZAMYRWXGA-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Nucleosides, nucleotides, and analogues (CHEMONTID:0000289) Purine nucleotides (CHEMONTID:0001506) Purine ribonucleotides (CHEMONTID:0001544) Purine ribonucleoside triphosphates (CHEMONTID:0001619) NA (NA) +0402_00064 C10H16N5O13P3 0.69564846 C1C(C(OC1N2C=NC3=C2N=C(NC3=O)N)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O InChI=1S/C10H16N5O13P3/c11-10-13-8-7(9(17)14-10)12-3-15(8)6-1-4(16)5(26-6)2-25-30(21,22)28-31(23,24)27-29(18,19)20/h3-6,16H,1-2H2,(H,21,22)(H,23,24)(H2,18,19,20)(H3,11,13,14,17) HAAZLUGHYHWQIW-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Nucleosides, nucleotides, and analogues (CHEMONTID:0000289) Purine nucleotides (CHEMONTID:0001506) Purine deoxyribonucleotides (CHEMONTID:0002134) Purine deoxyribonucleoside triphosphates (CHEMONTID:0002137) Purine 2'-deoxyribonucleoside triphosphates (CHEMONTID:0002145) +0402_00065 C15H24N2O17P2 0.69625809 C1=CN(C(=O)NC1=O)C2C(C(C(O2)COP(=O)(O)OP(=O)(O)OC3C(C(C(C(O3)CO)O)O)O)O)O InChI=1S/C15H24N2O17P2/c18-3-5-8(20)10(22)12(24)14(32-5)33-36(28,29)34-35(26,27)30-4-6-9(21)11(23)13(31-6)17-2-1-7(19)16-15(17)25/h1-2,5-6,8-14,18,20-24H,3-4H2,(H,26,27)(H,28,29)(H,16,19,25) HSCJRCZFDFQWRP-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Nucleosides, nucleotides, and analogues (CHEMONTID:0000289) Pyrimidine nucleotides (CHEMONTID:0001509) Pyrimidine nucleotide sugars (CHEMONTID:0001296) NA (NA) NA (NA) +0402_00066 C7H5NO4 0.69698236 C1=CC(=C(N=C1)C(=O)O)C(=O)O InChI=1S/C7H5NO4/c9-6(10)4-2-1-3-8-5(4)7(11)12/h1-3H,(H,9,10)(H,11,12) GJAWHXHKYYXBSV-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Pyridines and derivatives (CHEMONTID:0000089) Pyridinecarboxylic acids and derivatives (CHEMONTID:0001322) Pyridinecarboxylic acids (CHEMONTID:0002414) NA (NA) +0402_00067 C3H7NO5S 0.69726681 C(C(C(=O)O)N)S(=O)(=O)O InChI=1S/C3H7NO5S/c4-2(3(5)6)1-10(7,8)9/h2H,1,4H2,(H,5,6)(H,7,8,9) XVOYSCVBGLVSOL-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0402_00068 C6H8O4 0.69786016 CC(=CC(=O)O)CC(=O)O InChI=1S/C6H8O4/c1-4(2-5(7)8)3-6(9)10/h2H,3H2,1H3,(H,7,8)(H,9,10) WKRBKYFIJPGYQC-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Fatty Acyls (CHEMONTID:0003909) Fatty acids and conjugates (CHEMONTID:0000262) Branched fatty acids (CHEMONTID:0000338) Methyl-branched fatty acids (CHEMONTID:0003544) +0402_00069 C3H4O3 0.69870144 CC(=O)C(=O)O InChI=1S/C3H4O3/c1-2(4)3(5)6/h1H3,(H,5,6) LCTONWCANYUPML-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Keto acids and derivatives (CHEMONTID:0000389) Alpha-keto acids and derivatives (CHEMONTID:0001113) NA (NA) NA (NA) +0402_00070 C3H7NO4S 0.70002382 C(C(C(=O)O)N)S(=O)O InChI=1S/C3H7NO4S/c4-2(3(5)6)1-9(7)8/h2H,1,4H2,(H,5,6)(H,7,8) ADVPTQAUNPRNPO-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0402_00071 C9H14N3O7P 0.70148969 C1C(C(OC1N2C=CC(=NC2=O)N)COP(=O)(O)O)O InChI=1S/C9H14N3O7P/c10-7-1-2-12(9(14)11-7)8-3-5(13)6(19-8)4-18-20(15,16)17/h1-2,5-6,8,13H,3-4H2,(H2,10,11,14)(H2,15,16,17) NCMVOABPESMRCP-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Nucleosides, nucleotides, and analogues (CHEMONTID:0000289) Pyrimidine nucleotides (CHEMONTID:0001509) Pyrimidine deoxyribonucleotides (CHEMONTID:0002148) Pyrimidine deoxyribonucleoside monophosphates (CHEMONTID:0002151) Pyrimidine 2'-deoxyribonucleoside monophosphates (CHEMONTID:0002158) +0402_00072 C3H5NO4 0.70288412 C(C(=O)O)(C(=O)O)N InChI=1S/C3H5NO4/c4-1(2(5)6)3(7)8/h1H,4H2,(H,5,6)(H,7,8) JINBYESILADKFW-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0402_00073 C5H9N3O4 0.70453531 C(C(C(=O)O)N=C(N)N)C(=O)O InChI=1S/C5H9N3O4/c6-5(7)8-2(4(11)12)1-3(9)10/h2H,1H2,(H,9,10)(H,11,12)(H4,6,7,8) VVHOUVWJCQOYGG-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0402_00074 C7H12O4 0.70512351 CC(CCC(=O)O)CC(=O)O InChI=1S/C7H12O4/c1-5(4-7(10)11)2-3-6(8)9/h5H,2-4H2,1H3,(H,8,9)(H,10,11) SYEOWUNSTUDKGM-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Fatty Acyls (CHEMONTID:0003909) Fatty acids and conjugates (CHEMONTID:0000262) Medium-chain fatty acids (CHEMONTID:0003086) NA (NA) +0402_00075 C2H8NO4P 0.70615054 C(COP(=O)(O)O)N InChI=1S/C2H8NO4P/c3-1-2-7-8(4,5)6/h1-3H2,(H2,4,5,6) SUHOOTKUPISOBE-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Organic phosphoric acids and derivatives (CHEMONTID:0000402) Phosphate esters (CHEMONTID:0000408) Phosphoethanolamines (CHEMONTID:0001266) NA (NA) +0402_00076 C9H15N4O8P 0.70666782 C1=NC(=C(N1C2C(C(C(O2)COP(=O)(O)O)O)O)N)C(=O)N InChI=1S/C9H15N4O8P/c10-7-4(8(11)16)12-2-13(7)9-6(15)5(14)3(21-9)1-20-22(17,18)19/h2-3,5-6,9,14-15H,1,10H2,(H2,11,16)(H2,17,18,19) NOTGFIUVDGNKRI-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Nucleosides, nucleotides, and analogues (CHEMONTID:0000289) Imidazole ribonucleosides and ribonucleotides (CHEMONTID:0001997) 1-ribosyl-imidazolecarboxamides (CHEMONTID:0001420) NA (NA) NA (NA) +0402_00077 C2H8NO3P 0.70674782 C(CP(=O)(O)O)N InChI=1S/C2H8NO3P/c3-1-2-7(4,5)6/h1-3H2,(H2,4,5,6) QQVDJLLNRSOCEL-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Organic phosphonic acids and derivatives (CHEMONTID:0000419) Organic phosphonic acids (CHEMONTID:0001302) NA (NA) NA (NA) +0402_00078 C5H9NO4 0.70687674 C(CC(=O)O)C(C(=O)O)N InChI=1S/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10) WHUUTDBJXJRKMK-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0402_00079 C6H11NO4 0.70710052 C(CC(C(=O)O)N)CC(=O)O InChI=1S/C6H11NO4/c7-4(6(10)11)2-1-3-5(8)9/h4H,1-3,7H2,(H,8,9)(H,10,11) OYIFNHCXNCRBQI-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0402_00080 C4H7NO4 0.70791862 C(C(C(=O)O)N)C(=O)O InChI=1S/C4H7NO4/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H,6,7)(H,8,9) CKLJMWTZIZZHCS-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0402_00081 C7H12O4 0.70915407 C(CCC(=O)O)CCC(=O)O InChI=1S/C7H12O4/c8-6(9)4-2-1-3-5-7(10)11/h1-5H2,(H,8,9)(H,10,11) WLJVNTCWHIRURA-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Fatty Acyls (CHEMONTID:0003909) Fatty acids and conjugates (CHEMONTID:0000262) Medium-chain fatty acids (CHEMONTID:0003086) NA (NA) +0402_00082 C15H24N2O17P2 0.70966959 C1=CN(C(=O)NC1=O)C2C(C(C(O2)COP(=O)(O)OP(=O)(O)OC3C(C(C(C(O3)CO)O)O)O)O)O InChI=1S/C15H24N2O17P2/c18-3-5-8(20)10(22)12(24)14(32-5)33-36(28,29)34-35(26,27)30-4-6-9(21)11(23)13(31-6)17-2-1-7(19)16-15(17)25/h1-2,5-6,8-14,18,20-24H,3-4H2,(H,26,27)(H,28,29)(H,16,19,25) HSCJRCZFDFQWRP-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Nucleosides, nucleotides, and analogues (CHEMONTID:0000289) Pyrimidine nucleotides (CHEMONTID:0001509) Pyrimidine nucleotide sugars (CHEMONTID:0001296) NA (NA) NA (NA) +0402_00083 C6H11NO4 0.70968066 C(CC(C(=O)O)N)CC(=O)O InChI=1S/C6H11NO4/c7-4(6(10)11)2-1-3-5(8)9/h4H,1-3,7H2,(H,8,9)(H,10,11) OYIFNHCXNCRBQI-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0402_00084 C15H24N2O17P2 0.71001705 C1=CN(C(=O)NC1=O)C2C(C(C(O2)COP(=O)(O)OP(=O)(O)OC3C(C(C(C(O3)CO)O)O)O)O)O InChI=1S/C15H24N2O17P2/c18-3-5-8(20)10(22)12(24)14(32-5)33-36(28,29)34-35(26,27)30-4-6-9(21)11(23)13(31-6)17-2-1-7(19)16-15(17)25/h1-2,5-6,8-14,18,20-24H,3-4H2,(H,26,27)(H,28,29)(H,16,19,25) HSCJRCZFDFQWRP-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Nucleosides, nucleotides, and analogues (CHEMONTID:0000289) Pyrimidine nucleotides (CHEMONTID:0001509) Pyrimidine nucleotide sugars (CHEMONTID:0001296) NA (NA) NA (NA) +0402_00085 C4H8N4O4 0.71162081 C(C(=O)O)(NC(=O)N)NC(=O)N InChI=1S/C4H8N4O4/c5-3(11)7-1(2(9)10)8-4(6)12/h1H,(H,9,10)(H3,5,7,11)(H3,6,8,12) NUCLJNSWZCHRKL-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0402_00086 C7H6O5 0.71195194 C1=C(C=C(C(=C1O)O)O)C(=O)O InChI=1S/C7H6O5/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1-2,8-10H,(H,11,12) LNTHITQWFMADLM-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Benzoic acids and derivatives (CHEMONTID:0000176) Hydroxybenzoic acid derivatives (CHEMONTID:0001248) Gallic acid and derivatives (CHEMONTID:0001251) +0402_00087 C6H10O7 0.71274146 C1(C(C(OC(C1O)O)C(=O)O)O)O InChI=1S/C6H10O7/c7-1-2(8)4(5(10)11)13-6(12)3(1)9/h1-4,6-9,12H,(H,10,11) AEMOLEFTQBMNLQ-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbohydrates and carbohydrate conjugates (CHEMONTID:0000011) Sugar acids and derivatives (CHEMONTID:0000215) Glucuronic acid derivatives (CHEMONTID:0002094) +0402_00088 C10H13N4O8P 0.71615217 C1=NC2=C(C(=O)N1)N=CN2C3C(C(C(O3)COP(=O)(O)O)O)O InChI=1S/C10H13N4O8P/c15-6-4(1-21-23(18,19)20)22-10(7(6)16)14-3-13-5-8(14)11-2-12-9(5)17/h2-4,6-7,10,15-16H,1H2,(H,11,12,17)(H2,18,19,20) GRSZFWQUAKGDAV-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Nucleosides, nucleotides, and analogues (CHEMONTID:0000289) Purine nucleotides (CHEMONTID:0001506) Purine ribonucleotides (CHEMONTID:0001544) Purine ribonucleoside monophosphates (CHEMONTID:0001617) NA (NA) +0402_00089 C17H27N3O17P2 0.71707072 CC(=O)NC1C(C(C(OC1OP(=O)(O)OP(=O)(O)OCC2C(C(C(O2)N3C=CC(=O)NC3=O)O)O)CO)O)O InChI=1S/C17H27N3O17P2/c1-6(22)18-10-13(26)11(24)7(4-21)35-16(10)36-39(31,32)37-38(29,30)33-5-8-12(25)14(27)15(34-8)20-3-2-9(23)19-17(20)28/h2-3,7-8,10-16,21,24-27H,4-5H2,1H3,(H,18,22)(H,29,30)(H,31,32)(H,19,23,28) LFTYTUAZOPRMMI-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Nucleosides, nucleotides, and analogues (CHEMONTID:0000289) Pyrimidine nucleotides (CHEMONTID:0001509) Pyrimidine nucleotide sugars (CHEMONTID:0001296) NA (NA) NA (NA) +0402_00090 C7H10O5 0.71737469 C1C(C(C(C=C1C(=O)O)O)O)O InChI=1S/C7H10O5/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1,4-6,8-10H,2H2,(H,11,12) JXOHGGNKMLTUBP-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Alcohols and polyols (CHEMONTID:0000129) Cyclic alcohols and derivatives (CHEMONTID:0001292) Cyclitols and derivatives (CHEMONTID:0002509) +0402_00091 C6H12O7 0.71892462 C(C(C(C(C(C(=O)O)O)O)O)O)O InChI=1S/C6H12O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h2-5,7-11H,1H2,(H,12,13) RGHNJXZEOKUKBD-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Hydroxy acids and derivatives (CHEMONTID:0000472) Medium-chain hydroxy acids and derivatives (CHEMONTID:0000299) NA (NA) NA (NA) +0402_00092 C16H25N5O16P2 0.71947749 C1=NC2=C(N1C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OC4C(C(C(C(O4)CO)O)O)O)O)O)N=C(NC2=O)N InChI=1S/C16H25N5O16P2/c17-16-19-12-6(13(28)20-16)18-3-21(12)14-10(26)8(24)5(34-14)2-33-38(29,30)37-39(31,32)36-15-11(27)9(25)7(23)4(1-22)35-15/h3-5,7-11,14-15,22-27H,1-2H2,(H,29,30)(H,31,32)(H3,17,19,20,28) MVMSCBBUIHUTGJ-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Nucleosides, nucleotides, and analogues (CHEMONTID:0000289) Purine nucleotides (CHEMONTID:0001506) Purine nucleotide sugars (CHEMONTID:0001293) NA (NA) NA (NA) +0402_00093 C6H10O7 0.72053251 C(C(=O)C(C(C(C(=O)O)O)O)O)O InChI=1S/C6H10O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h3-5,7,9-11H,1H2,(H,12,13) IZSRJDGCGRAUAR-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Hydroxy acids and derivatives (CHEMONTID:0000472) Medium-chain hydroxy acids and derivatives (CHEMONTID:0000299) NA (NA) NA (NA) +0402_00094 C17H27N3O17P2 0.72168623 CC(=O)NC1C(C(C(OC1OP(=O)(O)OP(=O)(O)OCC2C(C(C(O2)N3C=CC(=O)NC3=O)O)O)CO)O)O InChI=1S/C17H27N3O17P2/c1-6(22)18-10-13(26)11(24)7(4-21)35-16(10)36-39(31,32)37-38(29,30)33-5-8-12(25)14(27)15(34-8)20-3-2-9(23)19-17(20)28/h2-3,7-8,10-16,21,24-27H,4-5H2,1H3,(H,18,22)(H,29,30)(H,31,32)(H,19,23,28) LFTYTUAZOPRMMI-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Nucleosides, nucleotides, and analogues (CHEMONTID:0000289) Pyrimidine nucleotides (CHEMONTID:0001509) Pyrimidine nucleotide sugars (CHEMONTID:0001296) NA (NA) NA (NA) +0402_00095 C5H9NO4S 0.72248364 C(C(C(=O)O)N)SCC(=O)O InChI=1S/C5H9NO4S/c6-3(5(9)10)1-11-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10) GBFLZEXEOZUWRN-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0402_00096 C8H6O4 0.72311771 C1=CC=C(C(=C1)C(=O)O)C(=O)O InChI=1S/C8H6O4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-4H,(H,9,10)(H,11,12) XNGIFLGASWRNHJ-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Benzoic acids and derivatives (CHEMONTID:0000176) Benzoic acids (CHEMONTID:0002565) NA (NA) +0402_00097 C6H11NO4 0.72317617 CNC(CCC(=O)O)C(=O)O InChI=1S/C6H11NO4/c1-7-4(6(10)11)2-3-5(8)9/h4,7H,2-3H2,1H3,(H,8,9)(H,10,11) XLBVNMSMFQMKEY-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0402_00098 C6H8O6 0.7236814 C(C(C1C(=C(C(=O)O1)O)O)O)O InChI=1S/C6H8O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2,5,7-10H,1H2 CIWBSHSKHKDKBQ-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Dihydrofurans (CHEMONTID:0001983) Furanones (CHEMONTID:0001982) Butenolides (CHEMONTID:0002223) NA (NA) +0402_00099 C5H4N2O4 0.72409499 C1=C(C(=O)NC(=O)N1)C(=O)O InChI=1S/C5H4N2O4/c8-3-2(4(9)10)1-6-5(11)7-3/h1H,(H,9,10)(H2,6,7,8,11) ZXYAAVBXHKCJJB-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Diazines (CHEMONTID:0001346) Pyrimidines and pyrimidine derivatives (CHEMONTID:0000075) Pyrimidinecarboxylic acids and derivatives (CHEMONTID:0001319) Pyrimidinecarboxylic acids (CHEMONTID:0002415) +0402_00100 C10H14N5O8P 0.72523174 C1=NC2=C(N1C3C(C(C(O3)COP(=O)(O)O)O)O)N=C(NC2=O)N InChI=1S/C10H14N5O8P/c11-10-13-7-4(8(18)14-10)12-2-15(7)9-6(17)5(16)3(23-9)1-22-24(19,20)21/h2-3,5-6,9,16-17H,1H2,(H2,19,20,21)(H3,11,13,14,18) RQFCJASXJCIDSX-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Nucleosides, nucleotides, and analogues (CHEMONTID:0000289) Purine nucleotides (CHEMONTID:0001506) Purine ribonucleotides (CHEMONTID:0001544) Purine ribonucleoside monophosphates (CHEMONTID:0001617) NA (NA) +0402_00101 C3H5NO3 0.72531171 C(C(=O)O)NC=O InChI=1S/C3H5NO3/c5-2-4-1-3(6)7/h2H,1H2,(H,4,5)(H,6,7) UGJBHEZMOKVTIM-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0402_00102 C3H6O4 0.72570111 C(C(C(=O)O)O)O InChI=1S/C3H6O4/c4-1-2(5)3(6)7/h2,4-5H,1H2,(H,6,7) RBNPOMFGQQGHHO-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbohydrates and carbohydrate conjugates (CHEMONTID:0000011) Sugar acids and derivatives (CHEMONTID:0000215) NA (NA) +0402_00103 C7H14N2O4S 0.72843052 C(CSCC(C(=O)O)N)C(C(=O)O)N InChI=1S/C7H14N2O4S/c8-4(6(10)11)1-2-14-3-5(9)7(12)13/h4-5H,1-3,8-9H2,(H,10,11)(H,12,13) ILRYLPWNYFXEMH-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0402_00104 C6H13NO8S 0.72856809 C(C1C(C(C(C(O1)O)N)O)O)OS(=O)(=O)O InChI=1S/C6H13NO8S/c7-3-5(9)4(8)2(15-6(3)10)1-14-16(11,12)13/h2-6,8-10H,1,7H2,(H,11,12,13) MTDHILKWIRSIHB-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbohydrates and carbohydrate conjugates (CHEMONTID:0000011) Monosaccharides (CHEMONTID:0001540) Monosaccharide sulfates (CHEMONTID:0003306) +0402_00105 C7H12O6 0.72900387 C1C(C(C(CC1(C(=O)O)O)O)O)O InChI=1S/C7H12O6/c8-3-1-7(13,6(11)12)2-4(9)5(3)10/h3-5,8-10,13H,1-2H2,(H,11,12) AAWZDTNXLSGCEK-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Alcohols and polyols (CHEMONTID:0000129) Cyclic alcohols and derivatives (CHEMONTID:0001292) Cyclitols and derivatives (CHEMONTID:0002509) +0402_00106 C8H8O5 0.72980406 C1=CC(=C(C=C1C(C(=O)O)O)O)O InChI=1S/C8H8O5/c9-5-2-1-4(3-6(5)10)7(11)8(12)13/h1-3,7,9-11H,(H,12,13) RGHMISIYKIHAJW-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Phenols (CHEMONTID:0000134) Benzenediols (CHEMONTID:0001286) Catechols (CHEMONTID:0000135) NA (NA) +0402_00107 C7H6O6S 0.73051842 C1=CC(=C(C=C1S(=O)(=O)O)C(=O)O)O InChI=1S/C7H6O6S/c8-6-2-1-4(14(11,12)13)3-5(6)7(9)10/h1-3,8H,(H,9,10)(H,11,12,13) YCPXWRQRBFJBPZ-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Benzenesulfonic acids and derivatives (CHEMONTID:0000032) Sulfobenzoic acids (CHEMONTID:0000034) 3-sulfobenzoic acids (CHEMONTID:0002761) +0402_00108 C10H15N5O10P2 0.73087374 C1=NC(=C2C(=N1)N(C=N2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)O)O)O)N InChI=1S/C10H15N5O10P2/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(24-10)1-23-27(21,22)25-26(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H2,11,12,13)(H2,18,19,20) XTWYTFMLZFPYCI-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Nucleosides, nucleotides, and analogues (CHEMONTID:0000289) Purine nucleotides (CHEMONTID:0001506) Purine ribonucleotides (CHEMONTID:0001544) Purine ribonucleoside diphosphates (CHEMONTID:0001618) NA (NA) +0402_00109 C7H12O5 0.73144847 CC(C)C(CC(=O)O)(C(=O)O)O InChI=1S/C7H12O5/c1-4(2)7(12,6(10)11)3-5(8)9/h4,12H,3H2,1-2H3,(H,8,9)(H,10,11) BITYXLXUCSKTJS-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Fatty Acyls (CHEMONTID:0003909) Fatty acids and conjugates (CHEMONTID:0000262) Hydroxy fatty acids (CHEMONTID:0000341) NA (NA) +0402_00110 C10H15N5O10P2 0.73171704 C1C(C(OC1N2C=NC3=C2N=C(NC3=O)N)COP(=O)(O)OP(=O)(O)O)O InChI=1S/C10H15N5O10P2/c11-10-13-8-7(9(17)14-10)12-3-15(8)6-1-4(16)5(24-6)2-23-27(21,22)25-26(18,19)20/h3-6,16H,1-2H2,(H,21,22)(H2,18,19,20)(H3,11,13,14,17) CIKGWCTVFSRMJU-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Nucleosides, nucleotides, and analogues (CHEMONTID:0000289) Purine nucleotides (CHEMONTID:0001506) Purine deoxyribonucleotides (CHEMONTID:0002134) Purine deoxyribonucleoside diphosphates (CHEMONTID:0002136) Purine 2'-deoxyribonucleoside diphosphates (CHEMONTID:0002139) +0402_00111 C14H26N4O11P2 0.73177934 C[N+](C)(C)CCOP(=O)([O-])OP(=O)(O)OCC1C(C(C(O1)N2C=CC(=NC2=O)N)O)O InChI=1S/C14H26N4O11P2/c1-18(2,3)6-7-26-30(22,23)29-31(24,25)27-8-9-11(19)12(20)13(28-9)17-5-4-10(15)16-14(17)21/h4-5,9,11-13,19-20H,6-8H2,1-3H3,(H3-,15,16,21,22,23,24,25) RZZPDXZPRHQOCG-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Nucleosides, nucleotides, and analogues (CHEMONTID:0000289) Pyrimidine nucleotides (CHEMONTID:0001509) Pyrimidine ribonucleotides (CHEMONTID:0002147) Pyrimidine ribonucleoside diphosphates (CHEMONTID:0001621) NA (NA) +0402_00112 C10H16N5O12P3 0.73582637 C1C(C(OC1N2C=NC3=C(N=CN=C32)N)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O InChI=1S/C10H16N5O12P3/c11-9-8-10(13-3-12-9)15(4-14-8)7-1-5(16)6(25-7)2-24-29(20,21)27-30(22,23)26-28(17,18)19/h3-7,16H,1-2H2,(H,20,21)(H,22,23)(H2,11,12,13)(H2,17,18,19) SUYVUBYJARFZHO-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Nucleosides, nucleotides, and analogues (CHEMONTID:0000289) Purine nucleotides (CHEMONTID:0001506) Purine deoxyribonucleotides (CHEMONTID:0002134) Purine deoxyribonucleoside triphosphates (CHEMONTID:0002137) Purine 2'-deoxyribonucleoside triphosphates (CHEMONTID:0002145) +0402_00113 C7H8O5 0.73606761 C1C(C(C(=O)C=C1C(=O)O)O)O InChI=1S/C7H8O5/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1,5-6,9-10H,2H2,(H,11,12) SLWWJZMPHJJOPH-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbonyl compounds (CHEMONTID:0001831) Ketones (CHEMONTID:0000118) Cyclic ketones (CHEMONTID:0003487) +0402_00114 C4H8N2O3 0.7367589 C(CNC(=O)N)C(=O)O InChI=1S/C4H8N2O3/c5-4(9)6-2-1-3(7)8/h1-2H2,(H,7,8)(H3,5,6,9) JSJWCHRYRHKBBW-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Organic carbonic acids and derivatives (CHEMONTID:0000364) Ureas (CHEMONTID:0000517) NA (NA) NA (NA) +0402_00115 C7H14N2O4 0.73704486 C(CC(C(=O)O)N)CC(C(=O)O)N InChI=1S/C7H14N2O4/c8-4(6(10)11)2-1-3-5(9)7(12)13/h4-5H,1-3,8-9H2,(H,10,11)(H,12,13) GMKMEZVLHJARHF-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0402_00116 C4H8N2O3 0.73811201 C(C(=O)NCC(=O)O)N InChI=1S/C4H8N2O3/c5-1-3(7)6-2-4(8)9/h1-2,5H2,(H,6,7)(H,8,9) YMAWOPBAYDPSLA-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Peptides (CHEMONTID:0000348) Dipeptides (CHEMONTID:0004830) +0402_00117 C3H6O3 0.73991277 CC(C(=O)O)O InChI=1S/C3H6O3/c1-2(4)3(5)6/h2,4H,1H3,(H,5,6) JVTAAEKCZFNVCJ-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Hydroxy acids and derivatives (CHEMONTID:0000472) Alpha hydroxy acids and derivatives (CHEMONTID:0001359) NA (NA) NA (NA) +0402_00118 C11H19NO9 0.74010035 CC(=O)NC1C(CC(OC1C(C(CO)O)O)(C(=O)O)O)O InChI=1S/C11H19NO9/c1-4(14)12-7-5(15)2-11(20,10(18)19)21-9(7)8(17)6(16)3-13/h5-9,13,15-17,20H,2-3H2,1H3,(H,12,14)(H,18,19) SQVRNKJHWKZAKO-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbohydrates and carbohydrate conjugates (CHEMONTID:0000011) Sugar acids and derivatives (CHEMONTID:0000215) Sugar amino acids and derivatives (CHEMONTID:0001366) +0402_00119 C3H7NO2S 0.74062784 C(C(C(=O)O)N)S InChI=1S/C3H7NO2S/c4-2(1-7)3(5)6/h2,7H,1,4H2,(H,5,6) XUJNEKJLAYXESH-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0402_00120 C8H13NO6 0.74246605 C(COC(=O)CCC(=O)O)C(C(=O)O)N InChI=1S/C8H13NO6/c9-5(8(13)14)3-4-15-7(12)2-1-6(10)11/h5H,1-4,9H2,(H,10,11)(H,13,14) GNISQJGXJIDKDJ-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0402_00121 C4H8O4 0.74469894 C(CO)C(C(=O)O)O InChI=1S/C4H8O4/c5-2-1-3(6)4(7)8/h3,5-6H,1-2H2,(H,7,8) UFYGCFHQAXXBCF-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Hydroxy acids and derivatives (CHEMONTID:0000472) Short-chain hydroxy acids and derivatives (CHEMONTID:0000266) NA (NA) NA (NA) +0402_00122 C3H6O3 0.74775942 CC(C(=O)O)O InChI=1S/C3H6O3/c1-2(4)3(5)6/h2,4H,1H3,(H,5,6) JVTAAEKCZFNVCJ-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Hydroxy acids and derivatives (CHEMONTID:0000472) Alpha hydroxy acids and derivatives (CHEMONTID:0001359) NA (NA) NA (NA) +0402_00123 C6H13NO6 0.74975179 C(C(C(C(C(C(=O)O)N)O)O)O)O InChI=1S/C6H13NO6/c7-3(6(12)13)5(11)4(10)2(9)1-8/h2-5,8-11H,1,7H2,(H,12,13) UFYKDFXCZBTLOO-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0402_00124 C4H8N2O3 0.75000692 C(C(C(=O)O)N)C(=O)N InChI=1S/C4H8N2O3/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H2,6,7)(H,8,9) DCXYFEDJOCDNAF-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0402_00125 C5H12N2O3S 0.75300502 CS(=N)(=O)CCC(C(=O)O)N InChI=1S/C5H12N2O3S/c1-11(7,10)3-2-4(6)5(8)9/h4,7H,2-3,6H2,1H3,(H,8,9) SXTAYKAGBXMACB-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and 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InChI=1S/C5H9NO4/c1-3(8)6-4(2-7)5(9)10/h4,7H,2H2,1H3,(H,6,8)(H,9,10) JJIHLJJYMXLCOY-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0402_00129 C6H10N2O4 0.76006526 CC(=O)NC(CC(=O)N)C(=O)O InChI=1S/C6H10N2O4/c1-3(9)8-4(6(11)12)2-5(7)10/h4H,2H2,1H3,(H2,7,10)(H,8,9)(H,11,12) HXFOXFJUNFFYMO-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0402_00130 C3H7NO3 0.76085216 C(C(C(=O)O)N)O InChI=1S/C3H7NO3/c4-2(1-5)3(6)7/h2,5H,1,4H2,(H,6,7) MTCFGRXMJLQNBG-UHFFFAOYSA-N Organic 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(CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0402_00140 C5H9NO3 0.77088622 C1C(CNC1C(=O)O)O InChI=1S/C5H9NO3/c7-3-1-4(5(8)9)6-2-3/h3-4,6-7H,1-2H2,(H,8,9) PMMYEEVYMWASQN-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0402_00141 C7H12O3 0.77642984 C1CC(CCC1C(=O)O)O InChI=1S/C7H12O3/c8-6-3-1-5(2-4-6)7(9)10/h5-6,8H,1-4H2,(H,9,10) HCFRWBBJISAZNK-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Alcohols and polyols (CHEMONTID:0000129) Secondary alcohols (CHEMONTID:0001661) Cyclohexanols (CHEMONTID:0002647) +0402_00142 C3H7NO2 0.77778667 CNCC(=O)O InChI=1S/C3H7NO2/c1-4-2-3(5)6/h4H,2H2,1H3,(H,5,6) FSYKKLYZXJSNPZ-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0402_00143 C4H7NO2 0.77783079 C1CC1(C(=O)O)N InChI=1S/C4H7NO2/c5-4(1-2-4)3(6)7/h1-2,5H2,(H,6,7) PAJPWUMXBYXFCZ-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0402_00144 C6H14N2O3 0.77966641 C(CC(C(=O)O)N)C(CN)O InChI=1S/C6H14N2O3/c7-3-4(9)1-2-5(8)6(10)11/h4-5,9H,1-3,7-8H2,(H,10,11) YSMODUONRAFBET-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0402_00145 C4H7NO3 0.78003091 CC(=O)NCC(=O)O InChI=1S/C4H7NO3/c1-3(6)5-2-4(7)8/h2H2,1H3,(H,5,6)(H,7,8) OKJIRPAQVSHGFK-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0402_00146 C8H20NO6P 0.78090177 C[N+](C)(C)CCOP(=O)([O-])OCC(CO)O InChI=1S/C8H20NO6P/c1-9(2,3)4-5-14-16(12,13)15-7-8(11)6-10/h8,10-11H,4-7H2,1-3H3 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amino acids and derivatives (CHEMONTID:0000060) +0402_00149 C6H12O6 0.78288231 C(C1C(C(C(C(O1)O)O)O)O)O InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2 WQZGKKKJIJFFOK-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbohydrates and carbohydrate conjugates (CHEMONTID:0000011) Monosaccharides (CHEMONTID:0001540) Hexoses (CHEMONTID:0001498) +0402_00150 C5H12N2O2 0.78358687 C(CC(C(=O)O)N)CN InChI=1S/C5H12N2O2/c6-3-1-2-4(7)5(8)9/h4H,1-3,6-7H2,(H,8,9) AHLPHDHHMVZTML-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0402_00151 C5H9NO3 0.78424664 C1C(CNC1C(=O)O)O InChI=1S/C5H9NO3/c7-3-1-4(5(8)9)6-2-3/h3-4,6-7H,1-2H2,(H,8,9) 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lipid-like molecules (CHEMONTID:0000012) Glycerophospholipids (CHEMONTID:0000256) Glycerophosphocholines (CHEMONTID:0002213) NA (NA) NA (NA) +0402_00154 C5H12N2O2 0.78753804 C(CC(C(=O)O)N)CN InChI=1S/C5H12N2O2/c6-3-1-2-4(7)5(8)9/h4H,1-3,6-7H2,(H,8,9) AHLPHDHHMVZTML-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0402_00155 C6H12O6 0.78836808 C(C1C(C(C(C(O1)O)O)O)O)O InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2 WQZGKKKJIJFFOK-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbohydrates and carbohydrate conjugates (CHEMONTID:0000011) Monosaccharides (CHEMONTID:0001540) Hexoses (CHEMONTID:0001498) +0402_00156 C6H12O6 0.78883476 C(C1C(C(C(C(O1)O)O)O)O)O InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2 WQZGKKKJIJFFOK-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbohydrates and carbohydrate conjugates (CHEMONTID:0000011) Monosaccharides (CHEMONTID:0001540) Hexoses (CHEMONTID:0001498) +0402_00157 C5H7NO3 0.79005826 C1CC(=O)NC1C(=O)O InChI=1S/C5H7NO3/c7-4-2-1-3(6-4)5(8)9/h3H,1-2H2,(H,6,7)(H,8,9) ODHCTXKNWHHXJC-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0402_00158 C6H14O6 0.79393002 C(C(C(C(C(CO)O)O)O)O)O InChI=1S/C6H14O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3-12H,1-2H2 FBPFZTCFMRRESA-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbohydrates and carbohydrate conjugates (CHEMONTID:0000011) Sugar alcohols (CHEMONTID:0002210) NA (NA) +0402_00159 C6H14N2O2 0.79432461 C(CCN)CC(C(=O)O)N InChI=1S/C6H14N2O2/c7-4-2-1-3-5(8)6(9)10/h5H,1-4,7-8H2,(H,9,10) KDXKERNSBIXSRK-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0402_00160 C7H7NO3 0.79562894 C1=CC(=C(C=C1C(=O)O)N)O InChI=1S/C7H7NO3/c8-5-3-4(7(10)11)1-2-6(5)9/h1-3,9H,8H2,(H,10,11) MRBKRZAPGUCWOS-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Benzoic acids and derivatives (CHEMONTID:0000176) Hydroxybenzoic acid derivatives (CHEMONTID:0001248) NA (NA) +0402_00161 C6H13N3O3 0.79597067 C(CC(C(=O)O)N)CNC(=O)N InChI=1S/C6H13N3O3/c7-4(5(10)11)2-1-3-9-6(8)12/h4H,1-3,7H2,(H,10,11)(H3,8,9,12) RHGKLRLOHDJJDR-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0402_00162 C6H12O6 0.79656664 C(C1C(C(C(C(O1)O)O)O)O)O InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2 WQZGKKKJIJFFOK-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbohydrates and carbohydrate conjugates (CHEMONTID:0000011) Monosaccharides (CHEMONTID:0001540) Hexoses (CHEMONTID:0001498) +0402_00163 C7H6O4 0.79669012 C1=CC(=C(C=C1C(=O)O)O)O InChI=1S/C7H6O4/c8-5-2-1-4(7(10)11)3-6(5)9/h1-3,8-9H,(H,10,11) YQUVCSBJEUQKSH-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Benzoic acids and derivatives (CHEMONTID:0000176) Hydroxybenzoic acid derivatives (CHEMONTID:0001248) NA (NA) +0402_00164 C4H8O3 0.79775357 CC(CO)C(=O)O InChI=1S/C4H8O3/c1-3(2-5)4(6)7/h3,5H,2H2,1H3,(H,6,7) DBXBTMSZEOQQDU-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Hydroxy acids and derivatives (CHEMONTID:0000472) Beta hydroxy acids and derivatives (CHEMONTID:0001713) NA (NA) NA (NA) +0402_00165 C5H10O5 0.79777564 C1C(C(C(C(O1)O)O)O)O InChI=1S/C5H10O5/c6-2-1-10-5(9)4(8)3(2)7/h2-9H,1H2 SRBFZHDQGSBBOR-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbohydrates and carbohydrate conjugates (CHEMONTID:0000011) Monosaccharides (CHEMONTID:0001540) Pentoses (CHEMONTID:0001497) +0402_00166 C4H6N4O3 0.79901004 C1(C(=O)NC(=O)N1)NC(=O)N InChI=1S/C4H6N4O3/c5-3(10)6-1-2(9)8-4(11)7-1/h1H,(H3,5,6,10)(H2,7,8,9,11) POJWUDADGALRAB-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Azoles (CHEMONTID:0000436) Imidazoles (CHEMONTID:0000078) NA (NA) NA (NA) +0402_00167 C6H14O6 0.80024919 C(C(C(C(C(CO)O)O)O)O)O InChI=1S/C6H14O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3-12H,1-2H2 FBPFZTCFMRRESA-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbohydrates and carbohydrate conjugates (CHEMONTID:0000011) Sugar alcohols (CHEMONTID:0002210) NA (NA) +0402_00168 C3H7N3O2 0.80138311 C(C(=O)O)N=C(N)N InChI=1S/C3H7N3O2/c4-3(5)6-1-2(7)8/h1H2,(H,7,8)(H4,4,5,6) BPMFZUMJYQTVII-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0402_00169 C6H13NO5 0.80231774 C(C1C(C(C(C(O1)O)N)O)O)O InChI=1S/C6H13NO5/c7-3-5(10)4(9)2(1-8)12-6(3)11/h2-6,8-11H,1,7H2 MSWZFWKMSRAUBD-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbohydrates and carbohydrate conjugates (CHEMONTID:0000011) Monosaccharides (CHEMONTID:0001540) Hexoses (CHEMONTID:0001498) +0402_00170 C6H12O6 0.80256557 C1C(C(C(C(O1)(CO)O)O)O)O InChI=1S/C6H12O6/c7-2-6(11)5(10)4(9)3(8)1-12-6/h3-5,7-11H,1-2H2 LKDRXBCSQODPBY-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbohydrates and carbohydrate conjugates (CHEMONTID:0000011) Monosaccharides (CHEMONTID:0001540) NA (NA) +0402_00171 C7H15NO2 0.80271016 C[N+](C)(C)CCCC(=O)[O-] InChI=1S/C7H15NO2/c1-8(2,3)6-4-5-7(9)10/h4-6H2,1-3H3 JHPNVNIEXXLNTR-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Fatty Acyls (CHEMONTID:0003909) Fatty acids and conjugates (CHEMONTID:0000262) Straight chain fatty acids (CHEMONTID:0000333) NA (NA) +0402_00172 C5H12O5 0.80314176 C(C(C(C(CO)O)O)O)O InChI=1S/C5H12O5/c6-1-3(8)5(10)4(9)2-7/h3-10H,1-2H2 HEBKCHPVOIAQTA-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbohydrates and carbohydrate conjugates (CHEMONTID:0000011) Sugar alcohols (CHEMONTID:0002210) NA (NA) +0402_00173 C4H8O3 0.80397707 CC(CC(=O)O)O InChI=1S/C4H8O3/c1-3(5)2-4(6)7/h3,5H,2H2,1H3,(H,6,7) WHBMMWSBFZVSSR-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Hydroxy acids and derivatives (CHEMONTID:0000472) Beta hydroxy acids and derivatives (CHEMONTID:0001713) NA (NA) NA (NA) +0402_00174 C4H9NO2 0.80552464 CC(C)(C(=O)O)N InChI=1S/C4H9NO2/c1-4(2,5)3(6)7/h5H2,1-2H3,(H,6,7) FUOOLUPWFVMBKG-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0402_00175 C5H12O5 0.80783216 C(C(C(C(CO)O)O)O)O InChI=1S/C5H12O5/c6-1-3(8)5(10)4(9)2-7/h3-10H,1-2H2 HEBKCHPVOIAQTA-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbohydrates and carbohydrate conjugates (CHEMONTID:0000011) Sugar alcohols (CHEMONTID:0002210) NA (NA) +0402_00176 C4H9NO2 0.80806639 CCC(C(=O)O)N InChI=1S/C4H9NO2/c1-2-3(5)4(6)7/h3H,2,5H2,1H3,(H,6,7) QWCKQJZIFLGMSD-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0402_00177 C4H9NO2 0.80813931 CC(CN)C(=O)O InChI=1S/C4H9NO2/c1-3(2-5)4(6)7/h3H,2,5H2,1H3,(H,6,7) QCHPKSFMDHPSNR-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Beta amino acids and derivatives (CHEMONTID:0001878) +0402_00178 C6H12O6 0.80871304 C(C1C(C(C(C(O1)O)O)O)O)O InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2 WQZGKKKJIJFFOK-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbohydrates and carbohydrate conjugates (CHEMONTID:0000011) Monosaccharides (CHEMONTID:0001540) Hexoses (CHEMONTID:0001498) +0402_00179 C5H7NO3 0.80899677 C1CC(=O)NC1C(=O)O InChI=1S/C5H7NO3/c7-4-2-1-3(6-4)5(8)9/h3H,1-2H2,(H,6,7)(H,8,9) ODHCTXKNWHHXJC-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0402_00180 C5H11NO2 0.80931427 C[N+](C)(C)CC(=O)[O-] InChI=1S/C5H11NO2/c1-6(2,3)4-5(7)8/h4H2,1-3H3 KWIUHFFTVRNATP-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0402_00181 C5H12O5 0.80986447 C(C(C(C(CO)O)O)O)O InChI=1S/C5H12O5/c6-1-3(8)5(10)4(9)2-7/h3-10H,1-2H2 HEBKCHPVOIAQTA-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbohydrates and carbohydrate conjugates (CHEMONTID:0000011) Sugar alcohols (CHEMONTID:0002210) NA (NA) +0402_00182 C5H10O5 0.80988347 C1C(C(C(C(O1)O)O)O)O InChI=1S/C5H10O5/c6-2-1-10-5(9)4(8)3(2)7/h2-9H,1H2 SRBFZHDQGSBBOR-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbohydrates and carbohydrate conjugates (CHEMONTID:0000011) Monosaccharides (CHEMONTID:0001540) Pentoses (CHEMONTID:0001497) +0402_00183 C5H4N2O4 0.81065292 C1=C(NC(=O)NC1=O)C(=O)O InChI=1S/C5H4N2O4/c8-3-1-2(4(9)10)6-5(11)7-3/h1H,(H,9,10)(H2,6,7,8,11) PXQPEWDEAKTCGB-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Diazines (CHEMONTID:0001346) Pyrimidines and pyrimidine derivatives (CHEMONTID:0000075) Pyrimidinecarboxylic acids and derivatives (CHEMONTID:0001319) Pyrimidinecarboxylic acids (CHEMONTID:0002415) +0402_00184 C7H7NO3 0.81197856 C1=C(C=C(C=C1N)O)C(=O)O InChI=1S/C7H7NO3/c8-5-1-4(7(10)11)2-6(9)3-5/h1-3,9H,8H2,(H,10,11) QPEJHSFTZVMSJH-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Benzoic acids and derivatives (CHEMONTID:0000176) Hydroxybenzoic acid derivatives (CHEMONTID:0001248) NA (NA) +0402_00185 C5H11NO2 0.81223356 C(CCN)CC(=O)O InChI=1S/C5H11NO2/c6-4-2-1-3-5(7)8/h1-4,6H2,(H,7,8) JJMDCOVWQOJGCB-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Delta amino acids and derivatives (CHEMONTID:0001879) +0402_00186 C9H13N2O8P 0.81333284 C1C(C(OC1N2C=CC(=O)NC2=O)COP(=O)(O)O)O InChI=1S/C9H13N2O8P/c12-5-3-8(11-2-1-7(13)10-9(11)14)19-6(5)4-18-20(15,16)17/h1-2,5-6,8,12H,3-4H2,(H,10,13,14)(H2,15,16,17) JSRLJPSBLDHEIO-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Nucleosides, nucleotides, and analogues (CHEMONTID:0000289) Pyrimidine nucleotides (CHEMONTID:0001509) Pyrimidine deoxyribonucleotides (CHEMONTID:0002148) Pyrimidine deoxyribonucleoside monophosphates (CHEMONTID:0002151) Pyrimidine 2'-deoxyribonucleoside monophosphates (CHEMONTID:0002158) +0402_00187 C6H12O6 0.81569634 C(C(C(C(C(=O)CO)O)O)O)O InChI=1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3,5-9,11-12H,1-2H2 BJHIKXHVCXFQLS-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbohydrates and carbohydrate conjugates (CHEMONTID:0000011) Monosaccharides (CHEMONTID:0001540) NA (NA) +0402_00188 C5H6N2O2 0.81652406 C1=C(NC=N1)CC(=O)O InChI=1S/C5H6N2O2/c8-5(9)1-4-2-6-3-7-4/h2-3H,1H2,(H,6,7)(H,8,9) PRJKNHOMHKJCEJ-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Azoles (CHEMONTID:0000436) Imidazoles (CHEMONTID:0000078) Substituted imidazoles (CHEMONTID:0002310) Imidazolyl carboxylic acids and derivatives (CHEMONTID:0001227) +0402_00189 C8H9NO3 0.817778 C1=CC(=CC=C1C(C(=O)O)N)O InChI=1S/C8H9NO3/c9-7(8(11)12)5-1-3-6(10)4-2-5/h1-4,7,10H,9H2,(H,11,12) LJCWONGJFPCTTL-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0402_00190 C12H22O11 0.81784319 C(C1C(C(C(C(O1)OC2C(OC(C(C2O)O)O)CO)O)O)O)O InChI=1S/C12H22O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-20H,1-2H2 GUBGYTABKSRVRQ-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbohydrates and carbohydrate conjugates (CHEMONTID:0000011) Glycosyl compounds (CHEMONTID:0002105) O-glycosyl compounds (CHEMONTID:0002207) +0402_00191 C6H5NO3 0.81891042 C1=CC(=O)NC=C1C(=O)O InChI=1S/C6H5NO3/c8-5-2-1-4(3-7-5)6(9)10/h1-3H,(H,7,8)(H,9,10) BLHCMGRVFXRYRN-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Pyridines and derivatives (CHEMONTID:0000089) Pyridinecarboxylic acids and derivatives (CHEMONTID:0001322) Pyridinecarboxylic acids (CHEMONTID:0002414) NA (NA) +0402_00192 C6H12O6 0.82050089 C(C1C(C(C(C(O1)O)O)O)O)O InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2 WQZGKKKJIJFFOK-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbohydrates and carbohydrate conjugates (CHEMONTID:0000011) Monosaccharides (CHEMONTID:0001540) Hexoses (CHEMONTID:0001498) +0402_00193 C4H9NO2 0.82149127 CN(C)CC(=O)O InChI=1S/C4H9NO2/c1-5(2)3-4(6)7/h3H2,1-2H3,(H,6,7) FFDGPVCHZBVARC-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0402_00194 C6H10O6 0.82231571 C(C(C1C(C(C(=O)O1)O)O)O)O InChI=1S/C6H10O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2-5,7-10H,1H2 SXZYCXMUPBBULW-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Lactones (CHEMONTID:0000050) Gamma butyrolactones (CHEMONTID:0001245) NA (NA) NA (NA) +0402_00195 C8H8O4 0.82272947 C1=CC(=CC=C1C(C(=O)O)O)O InChI=1S/C8H8O4/c9-6-3-1-5(2-4-6)7(10)8(11)12/h1-4,7,9-10H,(H,11,12) YHXHKYRQLYQUIH-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Phenols (CHEMONTID:0000134) 1-hydroxy-2-unsubstituted benzenoids (CHEMONTID:0004646) NA (NA) NA (NA) +0402_00196 C5H10O5 0.82277386 C1C(C(C(C(O1)O)O)O)O InChI=1S/C5H10O5/c6-2-1-10-5(9)4(8)3(2)7/h2-9H,1H2 SRBFZHDQGSBBOR-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbohydrates and carbohydrate conjugates (CHEMONTID:0000011) Monosaccharides (CHEMONTID:0001540) Pentoses (CHEMONTID:0001497) +0402_00197 C4H10O4 0.82332537 C(C(C(CO)O)O)O InChI=1S/C4H10O4/c5-1-3(7)4(8)2-6/h3-8H,1-2H2 UNXHWFMMPAWVPI-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbohydrates and carbohydrate conjugates (CHEMONTID:0000011) Sugar alcohols (CHEMONTID:0002210) NA (NA) +0402_00198 C4H10O4 0.82344106 C(C(C(CO)O)O)O InChI=1S/C4H10O4/c5-1-3(7)4(8)2-6/h3-8H,1-2H2 UNXHWFMMPAWVPI-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbohydrates and carbohydrate conjugates (CHEMONTID:0000011) Sugar alcohols (CHEMONTID:0002210) NA (NA) +0402_00199 C4H9NO2 0.82423575 CCC(C(=O)O)N InChI=1S/C4H9NO2/c1-2-3(5)4(6)7/h3H,2,5H2,1H3,(H,6,7) QWCKQJZIFLGMSD-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0402_00200 C6H12O6 0.82446234 C1C(C(C(C(O1)(CO)O)O)O)O InChI=1S/C6H12O6/c7-2-6(11)5(10)4(9)3(8)1-12-6/h3-5,7-11H,1-2H2 LKDRXBCSQODPBY-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbohydrates and carbohydrate conjugates (CHEMONTID:0000011) Monosaccharides (CHEMONTID:0001540) NA (NA) +0402_00201 C8H15NO6 0.82548797 CC(=O)NC1C(C(C(OC1O)CO)O)O InChI=1S/C8H15NO6/c1-3(11)9-5-7(13)6(12)4(2-10)15-8(5)14/h4-8,10,12-14H,2H2,1H3,(H,9,11) OVRNDRQMDRJTHS-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbohydrates and carbohydrate conjugates (CHEMONTID:0000011) Aminosaccharides (CHEMONTID:0003305) Amino sugars (CHEMONTID:0001148) +0402_00202 C8H14O4 0.82623569 C(CCCC(=O)O)CCC(=O)O InChI=1S/C8H14O4/c9-7(10)5-3-1-2-4-6-8(11)12/h1-6H2,(H,9,10)(H,11,12) TYFQFVWCELRYAO-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Fatty Acyls (CHEMONTID:0003909) Fatty acids and conjugates (CHEMONTID:0000262) Medium-chain fatty acids (CHEMONTID:0003086) NA (NA) +0402_00203 C12H22O11 0.82822304 C(C1C(C(C(C(O1)OC(C(C(CO)O)O)C(=O)CO)O)O)O)O InChI=1S/C12H22O11/c13-1-4(16)7(18)11(5(17)2-14)23-12-10(21)9(20)8(19)6(3-15)22-12/h4,6-16,18-21H,1-3H2 RULSWEULPANCDV-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Fatty Acyls (CHEMONTID:0003909) Fatty acyl glycosides (CHEMONTID:0001766) Fatty acyl glycosides of mono- and disaccharides (CHEMONTID:0003861) NA (NA) +0402_00204 C5H4N4O3 0.82843722 C12=C(NC(=O)N1)NC(=O)NC2=O InChI=1S/C5H4N4O3/c10-3-1-2(7-4(11)6-1)8-5(12)9-3/h(H4,6,7,8,9,10,11,12) LEHOTFFKMJEONL-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Imidazopyrimidines (CHEMONTID:0001797) Purines and purine derivatives (CHEMONTID:0000245) Xanthines (CHEMONTID:0000247) NA (NA) +0402_00205 C12H22O11 0.83108457 C(C1C(C(C(C(O1)OCC2C(C(C(C(O2)O)O)O)O)O)O)O)O InChI=1S/C12H22O11/c13-1-3-5(14)8(17)10(19)12(23-3)21-2-4-6(15)7(16)9(18)11(20)22-4/h3-20H,1-2H2 DLRVVLDZNNYCBX-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbohydrates and carbohydrate conjugates (CHEMONTID:0000011) Glycosyl compounds (CHEMONTID:0002105) O-glycosyl compounds (CHEMONTID:0002207) +0402_00206 C7H6O4 0.83185141 C1=C(C=C(C=C1O)O)C(=O)O InChI=1S/C7H6O4/c8-5-1-4(7(10)11)2-6(9)3-5/h1-3,8-9H,(H,10,11) UYEMGAFJOZZIFP-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Benzoic acids and derivatives (CHEMONTID:0000176) Hydroxybenzoic acid derivatives (CHEMONTID:0001248) NA (NA) +0402_00207 C7H6O5 0.83234076 C1=CC(=C(C(=C1C(=O)O)O)O)O InChI=1S/C7H6O5/c8-4-2-1-3(7(11)12)5(9)6(4)10/h1-2,8-10H,(H,11,12) BRRSNXCXLSVPFC-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Benzoic acids and derivatives (CHEMONTID:0000176) Hydroxybenzoic acid derivatives (CHEMONTID:0001248) Salicylic acid and derivatives (CHEMONTID:0000487) +0402_00208 C7H12N2O4 0.83520765 CC(=O)NC(CCC(=O)N)C(=O)O InChI=1S/C7H12N2O4/c1-4(10)9-5(7(12)13)2-3-6(8)11/h5H,2-3H2,1H3,(H2,8,11)(H,9,10)(H,12,13) KSMRODHGGIIXDV-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0402_00209 C9H20N2O2 0.83738304 C[N+](C)(C)CCCCC(C(=O)[O-])N InChI=1S/C9H20N2O2/c1-11(2,3)7-5-4-6-8(10)9(12)13/h8H,4-7,10H2,1-3H3 MXNRLFUSFKVQSK-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0402_00210 C5H10O5 0.8378065 C1C(C(C(C(O1)O)O)O)O InChI=1S/C5H10O5/c6-2-1-10-5(9)4(8)3(2)7/h2-9H,1H2 SRBFZHDQGSBBOR-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbohydrates and carbohydrate conjugates (CHEMONTID:0000011) Monosaccharides (CHEMONTID:0001540) Pentoses (CHEMONTID:0001497) +0402_00211 C5H10O5 0.83904641 C(C(C(C(C=O)O)O)O)O InChI=1S/C5H10O5/c6-1-3(8)5(10)4(9)2-7/h1,3-5,7-10H,2H2 PYMYPHUHKUWMLA-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbohydrates and carbohydrate conjugates (CHEMONTID:0000011) Monosaccharides (CHEMONTID:0001540) Pentoses (CHEMONTID:0001497) +0402_00212 C9H10O5 0.84210622 COC1=C(C=CC(=C1)C(C(=O)O)O)O InChI=1S/C9H10O5/c1-14-7-4-5(2-3-6(7)10)8(11)9(12)13/h2-4,8,10-11H,1H3,(H,12,13) CGQCWMIAEPEHNQ-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Phenols (CHEMONTID:0000134) Methoxyphenols (CHEMONTID:0000190) NA (NA) NA (NA) +0402_00213 C4H8O3 0.84211317 CCC(C(=O)O)O InChI=1S/C4H8O3/c1-2-3(5)4(6)7/h3,5H,2H2,1H3,(H,6,7) AFENDNXGAFYKQO-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Hydroxy acids and derivatives (CHEMONTID:0000472) Alpha hydroxy acids and derivatives (CHEMONTID:0001359) NA (NA) NA (NA) +0402_00214 C8H15NO2 0.84324744 C1CC(CCC1CN)C(=O)O InChI=1S/C8H15NO2/c9-5-6-1-3-7(4-2-6)8(10)11/h6-7H,1-5,9H2,(H,10,11) GYDJEQRTZSCIOI-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Amino acids (CHEMONTID:0004176) +0402_00215 C6H14N4O2 0.84507827 C(CC(C(=O)O)N)CN=C(N)N InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10) ODKSFYDXXFIFQN-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0402_00216 C19H19N7O6 0.84699351 C1=CC(=CC=C1C(=O)NC(CCC(=O)O)C(=O)O)NCC2=CN=C3C(=N2)C(=O)NC(=N3)N InChI=1S/C19H19N7O6/c20-19-25-15-14(17(30)26-19)23-11(8-22-15)7-21-10-3-1-9(2-4-10)16(29)24-12(18(31)32)5-6-13(27)28/h1-4,8,12,21H,5-7H2,(H,24,29)(H,27,28)(H,31,32)(H3,20,22,25,26,30) OVBPIULPVIDEAO-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Pteridines and derivatives (CHEMONTID:0000109) Pterins and derivatives (CHEMONTID:0000110) Pteroic acids and derivatives (CHEMONTID:0001228) Folic acids and derivatives (CHEMONTID:0000255) +0402_00217 C12H22O11 0.84805439 C(C1C(C(C(C(O1)OC2C(OC(C(C2O)O)O)CO)O)O)O)O InChI=1S/C12H22O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-20H,1-2H2 GUBGYTABKSRVRQ-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbohydrates and carbohydrate conjugates (CHEMONTID:0000011) Glycosyl compounds (CHEMONTID:0002105) O-glycosyl compounds (CHEMONTID:0002207) +0402_00218 C8H8O4 0.84821394 C1=CC(=CC(=C1)O)C(C(=O)O)O InChI=1S/C8H8O4/c9-6-3-1-2-5(4-6)7(10)8(11)12/h1-4,7,9-10H,(H,11,12) OLSDAJRAVOVKLG-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Phenols (CHEMONTID:0000134) 1-hydroxy-4-unsubstituted benzenoids (CHEMONTID:0004647) NA (NA) NA (NA) +0402_00219 C7H7NO2 0.84845797 C[N+]1=CC=CC(=C1)C(=O)[O-] InChI=1S/C7H7NO2/c1-8-4-2-3-6(5-8)7(9)10/h2-5H,1H3 WWNNZCOKKKDOPX-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Alkaloids and derivatives (CHEMONTID:0000279) NA (NA) NA (NA) NA (NA) NA (NA) +0402_00220 C9H10O7S 0.84849729 COC1=C(C=CC(=C1)CC(=O)O)OS(=O)(=O)O InChI=1S/C9H10O7S/c1-15-8-4-6(5-9(10)11)2-3-7(8)16-17(12,13)14/h2-4H,5H2,1H3,(H,10,11)(H,12,13,14) IACOAKYXFIWAQN-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Organic sulfuric acids and derivatives (CHEMONTID:0000403) Arylsulfates (CHEMONTID:0004258) Phenylsulfates (CHEMONTID:0002626) NA (NA) +0402_00221 C6H9N3O2 0.84913381 C1=C(NC=N1)CC(C(=O)O)N InChI=1S/C6H9N3O2/c7-5(6(10)11)1-4-2-8-3-9-4/h2-3,5H,1,7H2,(H,8,9)(H,10,11) HNDVDQJCIGZPNO-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0402_00222 C9H17NO4 0.84944009 CC(=O)OC(CC(=O)[O-])C[N+](C)(C)C InChI=1S/C9H17NO4/c1-7(11)14-8(5-9(12)13)6-10(2,3)4/h8H,5-6H2,1-4H3 RDHQFKQIGNGIED-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Fatty Acyls (CHEMONTID:0003909) Fatty acid esters (CHEMONTID:0000324) Acyl carnitines (CHEMONTID:0001095) NA (NA) +0402_00223 C5H9NO2 0.85117659 C1CC(NC1)C(=O)O InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8) ONIBWKKTOPOVIA-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0402_00224 C18H32O16 0.85128394 C(C1C(C(C(C(O1)OC2C(OC(C(C2O)O)OC3C(OC(C(C3O)O)O)CO)CO)O)O)O)O InChI=1S/C18H32O16/c19-1-4-7(22)8(23)12(27)17(31-4)34-15-6(3-21)32-18(13(28)10(15)25)33-14-5(2-20)30-16(29)11(26)9(14)24/h4-29H,1-3H2 FYGDTMLNYKFZSV-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbohydrates and carbohydrate conjugates (CHEMONTID:0000011) Oligosaccharides (CHEMONTID:0000198) NA (NA) +0402_00225 C5H9NO2 0.85153192 C1CC(NC1)C(=O)O InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8) ONIBWKKTOPOVIA-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0402_00226 C7H7NO2 0.85235026 C1=CC(=CC=C1C(=O)O)N InChI=1S/C7H7NO2/c8-6-3-1-5(2-4-6)7(9)10/h1-4H,8H2,(H,9,10) ALYNCZNDIQEVRV-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Benzoic acids and derivatives (CHEMONTID:0000176) Aminobenzoic acids and derivatives (CHEMONTID:0000281) Aminobenzoic acids (CHEMONTID:0002948) +0402_00227 C6H10O5 0.85300785 C1C2C(C(C(C(O1)O2)O)O)O InChI=1S/C6H10O5/c7-3-2-1-10-6(11-2)5(9)4(3)8/h2-9H,1H2 TWNIBLMWSKIRAT-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Oxepanes (CHEMONTID:0001729) NA (NA) NA (NA) NA (NA) +0402_00228 C7H15N3O3 0.85319514 C(CCNC(=O)N)CC(C(=O)O)N InChI=1S/C7H15N3O3/c8-5(6(11)12)3-1-2-4-10-7(9)13/h5H,1-4,8H2,(H,11,12)(H3,9,10,13) XIGSAGMEBXLVJJ-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0402_00229 C21H36N7O16P3S 0.85325872 CC(C)(COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)C(C(=O)NCCC(=O)NCCS)O InChI=1S/C21H36N7O16P3S/c1-21(2,16(31)19(32)24-4-3-12(29)23-5-6-48)8-41-47(38,39)44-46(36,37)40-7-11-15(43-45(33,34)35)14(30)20(42-11)28-10-27-13-17(22)25-9-26-18(13)28/h9-11,14-16,20,30-31,48H,3-8H2,1-2H3,(H,23,29)(H,24,32)(H,36,37)(H,38,39)(H2,22,25,26)(H2,33,34,35) RGJOEKWQDUBAIZ-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Nucleosides, nucleotides, and analogues (CHEMONTID:0000289) Purine nucleotides (CHEMONTID:0001506) Purine ribonucleotides (CHEMONTID:0001544) Purine ribonucleoside bisphosphates (CHEMONTID:0000026) Purine ribonucleoside 3',5'-bisphosphates (CHEMONTID:0002209) +0402_00230 C11H19NO8 0.85409726 CC(C(=O)O)OC1C(C(OC(C1O)CO)O)NC(=O)C InChI=1S/C11H19NO8/c1-4(10(16)17)19-9-7(12-5(2)14)11(18)20-6(3-13)8(9)15/h4,6-9,11,13,15,18H,3H2,1-2H3,(H,12,14)(H,16,17) MNLRQHMNZILYPY-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbohydrates and carbohydrate conjugates (CHEMONTID:0000011) Aminosaccharides (CHEMONTID:0003305) Amino sugars (CHEMONTID:0001148) +0402_00231 C5H6N2O3 0.85465054 C1=C(C(=O)NC(=O)N1)CO InChI=1S/C5H6N2O3/c8-2-3-1-6-5(10)7-4(3)9/h1,8H,2H2,(H2,6,7,9,10) JDBGXEHEIRGOBU-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Diazines (CHEMONTID:0001346) Pyrimidines and pyrimidine derivatives (CHEMONTID:0000075) Pyrimidones (CHEMONTID:0000291) NA (NA) +0402_00232 C5H9NO3 0.85537799 C1C(CNC1C(=O)O)O InChI=1S/C5H9NO3/c7-3-1-4(5(8)9)6-2-3/h3-4,6-7H,1-2H2,(H,8,9) PMMYEEVYMWASQN-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0402_00233 C12H22O11 0.85647404 C(C1C(C(C(C(O1)OC2C(OC(C(C2O)O)O)CO)O)O)O)O InChI=1S/C12H22O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-20H,1-2H2 GUBGYTABKSRVRQ-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbohydrates and carbohydrate conjugates (CHEMONTID:0000011) Glycosyl compounds (CHEMONTID:0002105) O-glycosyl compounds (CHEMONTID:0002207) +0402_00234 C5H10O3 0.85682692 CCC(CO)C(=O)O InChI=1S/C5H10O3/c1-2-4(3-6)5(7)8/h4,6H,2-3H2,1H3,(H,7,8) ZMZQVAUJTDKQGE-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Fatty Acyls (CHEMONTID:0003909) Fatty acids and conjugates (CHEMONTID:0000262) Hydroxy fatty acids (CHEMONTID:0000341) NA (NA) +0402_00235 C5H10O3 0.85690129 CCC(C)(C(=O)O)O InChI=1S/C5H10O3/c1-3-5(2,8)4(6)7/h8H,3H2,1-2H3,(H,6,7) MBIQENSCDNJOIY-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Fatty Acyls (CHEMONTID:0003909) Fatty acids and conjugates (CHEMONTID:0000262) Hydroxy fatty acids (CHEMONTID:0000341) NA (NA) +0402_00236 C6H12O6 0.85721202 C1C(C(C(C(O1)(CO)O)O)O)O InChI=1S/C6H12O6/c7-2-6(11)5(10)4(9)3(8)1-12-6/h3-5,7-11H,1-2H2 LKDRXBCSQODPBY-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbohydrates and carbohydrate conjugates (CHEMONTID:0000011) Monosaccharides (CHEMONTID:0001540) NA (NA) +0402_00237 C8H12N4O5 0.8579996 C1=NC(=NN1C2C(C(C(O2)CO)O)O)C(=O)N InChI=1S/C8H12N4O5/c9-6(16)7-10-2-12(11-7)8-5(15)4(14)3(1-13)17-8/h2-5,8,13-15H,1H2,(H2,9,16) IWUCXVSUMQZMFG-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Nucleosides, nucleotides, and analogues (CHEMONTID:0000289) Triazole ribonucleosides and ribonucleotides (CHEMONTID:0002342) NA (NA) NA (NA) NA (NA) +0402_00238 C10H14N5O7P 0.85823987 C1=NC(=C2C(=N1)N(C=N2)C3C(C(C(O3)COP(=O)(O)O)O)O)N InChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(22-10)1-21-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20) UDMBCSSLTHHNCD-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Nucleosides, nucleotides, and analogues (CHEMONTID:0000289) Purine nucleotides (CHEMONTID:0001506) Purine ribonucleotides (CHEMONTID:0001544) Purine ribonucleoside monophosphates (CHEMONTID:0001617) NA (NA) +0402_00239 C12H22O11 0.85853992 C(C1C(C(C(C(O1)OC2C(OC(C2O)(CO)O)CO)O)O)O)O InChI=1S/C12H22O11/c13-1-4-6(16)7(17)8(18)11(21-4)22-9-5(2-14)23-12(20,3-15)10(9)19/h4-11,13-20H,1-3H2 JCQLYHFGKNRPGE-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbohydrates and carbohydrate conjugates (CHEMONTID:0000011) Glycosyl compounds (CHEMONTID:0002105) O-glycosyl compounds (CHEMONTID:0002207) +0402_00240 C4H9N3O2 0.85973084 CN(CC(=O)O)C(=N)N InChI=1S/C4H9N3O2/c1-7(4(5)6)2-3(8)9/h2H2,1H3,(H3,5,6)(H,8,9) CVSVTCORWBXHQV-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0402_00241 C4H7N3O 0.86108659 CN1CC(=O)NC1=N InChI=1S/C4H7N3O/c1-7-2-3(8)6-4(7)5/h2H2,1H3,(H2,5,6,8) DDRJAANPRJIHGJ-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0402_00242 C6H6O6 0.86210845 C(C(C1C(=O)C(=O)C(=O)O1)O)O InChI=1S/C6H6O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2,5,7-8H,1H2 SBJKKFFYIZUCET-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Lactones (CHEMONTID:0000050) Gamma butyrolactones (CHEMONTID:0001245) NA (NA) NA (NA) +0402_00243 C9H10O5 0.86250399 COC1=C(C=CC(=C1)C(C(=O)O)O)O InChI=1S/C9H10O5/c1-14-7-4-5(2-3-6(7)10)8(11)9(12)13/h2-4,8,10-11H,1H3,(H,12,13) CGQCWMIAEPEHNQ-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Phenols (CHEMONTID:0000134) Methoxyphenols (CHEMONTID:0000190) NA (NA) NA (NA) +0402_00244 C6H12O5 0.86473577 C1C(C(C(C(O1)CO)O)O)O InChI=1S/C6H12O5/c7-1-4-6(10)5(9)3(8)2-11-4/h3-10H,1-2H2 MPCAJMNYNOGXPB-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbohydrates and carbohydrate conjugates (CHEMONTID:0000011) Monosaccharides (CHEMONTID:0001540) NA (NA) +0402_00245 C10H17NO5 0.86515271 C(CCCC(=O)O)CCC(=O)NCC(=O)O InChI=1S/C10H17NO5/c12-8(11-7-10(15)16)5-3-1-2-4-6-9(13)14/h1-7H2,(H,11,12)(H,13,14)(H,15,16) HXATVKDSYDWTCX-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0402_00246 C2H6O4S 0.86635424 C(CS(=O)(=O)O)O InChI=1S/C2H6O4S/c3-1-2-7(4,5)6/h3H,1-2H2,(H,4,5,6) SUMDYPCJJOFFON-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Organic sulfonic acids and derivatives (CHEMONTID:0004434) Organosulfonic acids and derivatives (CHEMONTID:0000270) Organosulfonic acids (CHEMONTID:0001179) NA (NA) +0402_00247 C6H5NO2 0.86709511 C1=CN=CC=C1C(=O)O InChI=1S/C6H5NO2/c8-6(9)5-1-3-7-4-2-5/h1-4H,(H,8,9) TWBYWOBDOCUKOW-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Pyridines and derivatives (CHEMONTID:0000089) Pyridinecarboxylic acids and derivatives (CHEMONTID:0001322) Pyridinecarboxylic acids (CHEMONTID:0002414) NA (NA) +0402_00248 C4H6O2 0.86867382 CC=CC(=O)O InChI=1S/C4H6O2/c1-2-3-4(5)6/h2-3H,1H3,(H,5,6) LDHQCZJRKDOVOX-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Fatty Acyls (CHEMONTID:0003909) Fatty acids and conjugates (CHEMONTID:0000262) Straight chain fatty acids (CHEMONTID:0000333) NA (NA) +0402_00249 C8H8O4 0.86920939 COC1=C(C=CC(=C1)C(=O)O)O InChI=1S/C8H8O4/c1-12-7-4-5(8(10)11)2-3-6(7)9/h2-4,9H,1H3,(H,10,11) WKOLLVMJNQIZCI-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Benzoic acids and derivatives (CHEMONTID:0000176) Methoxybenzoic acids and derivatives (CHEMONTID:0002344) M-methoxybenzoic acids and derivatives (CHEMONTID:0002347) +0402_00250 C5H8O3 0.86959667 CC(=O)CCC(=O)O InChI=1S/C5H8O3/c1-4(6)2-3-5(7)8/h2-3H2,1H3,(H,7,8) JOOXCMJARBKPKM-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Keto acids and derivatives (CHEMONTID:0000389) Gamma-keto acids and derivatives (CHEMONTID:0001115) NA (NA) NA (NA) +0402_00251 C6H6O4 0.87004416 C1=C(OC(=C1)C(=O)O)CO InChI=1S/C6H6O4/c7-3-4-1-2-5(10-4)6(8)9/h1-2,7H,3H2,(H,8,9) PCSKKIUURRTAEM-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Furans (CHEMONTID:0000076) Furoic acid and derivatives (CHEMONTID:0004758) Furoic acids (CHEMONTID:0001448) NA (NA) +0402_00252 C6H13NO4 0.87398087 C(CO)N(CCO)CC(=O)O InChI=1S/C6H13NO4/c8-3-1-7(2-4-9)5-6(10)11/h8-9H,1-5H2,(H,10,11) FSVCELGFZIQNCK-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0402_00253 C5H9NO4 0.87618222 CC(=O)OCC(C(=O)O)N InChI=1S/C5H9NO4/c1-3(7)10-2-4(6)5(8)9/h4H,2,6H2,1H3,(H,8,9) VZXPDPZARILFQX-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0402_00254 C8H15NO6 0.87746504 CC(=O)NC1C(C(C(OC1O)CO)O)O InChI=1S/C8H15NO6/c1-3(11)9-5-7(13)6(12)4(2-10)15-8(5)14/h4-8,10,12-14H,2H2,1H3,(H,9,11) OVRNDRQMDRJTHS-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbohydrates and carbohydrate conjugates (CHEMONTID:0000011) Aminosaccharides (CHEMONTID:0003305) Amino sugars (CHEMONTID:0001148) +0402_00255 C6H8O6 0.88403415 C(=O)C(C1C(C(C(=O)O1)O)O)O InChI=1S/C6H8O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h1-5,8-10H UYUXSRADSPPKRZ-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Lactones (CHEMONTID:0000050) Gamma butyrolactones (CHEMONTID:0001245) NA (NA) NA (NA) +0402_00256 C7H6O3 0.88568882 C1=CC(=CC(=C1)O)C(=O)O InChI=1S/C7H6O3/c8-6-3-1-2-5(4-6)7(9)10/h1-4,8H,(H,9,10) IJFXRHURBJZNAO-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Benzoic acids and derivatives (CHEMONTID:0000176) Hydroxybenzoic acid derivatives (CHEMONTID:0001248) NA (NA) +0402_00257 C5H4O3 0.88637567 C1=COC=C1C(=O)O InChI=1S/C5H4O3/c6-5(7)4-1-2-8-3-4/h1-3H,(H,6,7) IHCCAYCGZOLTEU-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Furans (CHEMONTID:0000076) Furoic acid and derivatives (CHEMONTID:0004758) Furoic acids (CHEMONTID:0001448) NA (NA) +0402_00258 C12H22O11 0.89156797 C(C1C(C(C(C(O1)OCC2C(C(C(O2)(CO)O)O)O)O)O)O)O InChI=1S/C12H22O11/c13-1-4-6(15)8(17)9(18)11(22-4)21-2-5-7(16)10(19)12(20,3-14)23-5/h4-11,13-20H,1-3H2 PVXPPJIGRGXGCY-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbohydrates and carbohydrate conjugates (CHEMONTID:0000011) Glycosyl compounds (CHEMONTID:0002105) O-glycosyl compounds (CHEMONTID:0002207) +0402_00259 C7H6O3 0.89198549 C1=CC(=CC=C1C(=O)O)O InChI=1S/C7H6O3/c8-6-3-1-5(2-4-6)7(9)10/h1-4,8H,(H,9,10) FJKROLUGYXJWQN-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Benzoic acids and derivatives (CHEMONTID:0000176) Hydroxybenzoic acid derivatives (CHEMONTID:0001248) NA (NA) +0402_00260 C8H15NO6 0.8933413 CC(=O)NC1C(C(C(OC1O)CO)O)O InChI=1S/C8H15NO6/c1-3(11)9-5-7(13)6(12)4(2-10)15-8(5)14/h4-8,10,12-14H,2H2,1H3,(H,9,11) OVRNDRQMDRJTHS-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbohydrates and carbohydrate conjugates (CHEMONTID:0000011) Aminosaccharides (CHEMONTID:0003305) Amino sugars (CHEMONTID:0001148) +0402_00261 C9H14N4O3 0.89966584 C1=C(NC=N1)CC(C(=O)O)NC(=O)CCN InChI=1S/C9H14N4O3/c10-2-1-8(14)13-7(9(15)16)3-6-4-11-5-12-6/h4-5,7H,1-3,10H2,(H,11,12)(H,13,14)(H,15,16) CQOVPNPJLQNMDC-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Peptidomimetics (CHEMONTID:0001813) Hybrid peptides (CHEMONTID:0002010) NA (NA) NA (NA) +0402_00262 C21H29N7O14P2 0.90076852 C1C=CN(C=C1C(=O)N)C2C(C(C(O2)COP(=O)(O)OP(=O)(O)OCC3C(C(C(O3)N4C=NC5=C(N=CN=C54)N)O)O)O)O InChI=1S/C21H29N7O14P2/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(32)14(30)11(41-21)6-39-44(36,37)42-43(34,35)38-5-10-13(29)15(31)20(40-10)27-3-1-2-9(4-27)18(23)33/h1,3-4,7-8,10-11,13-16,20-21,29-32H,2,5-6H2,(H2,23,33)(H,34,35)(H,36,37)(H2,22,24,25) BOPGDPNILDQYTO-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Nucleosides, nucleotides, and analogues (CHEMONTID:0000289) (5'->5')-dinucleotides (CHEMONTID:0003468) NA (NA) NA (NA) NA (NA) +0402_00263 C6H10O6 0.90558202 C(C1C(C(C(C(=O)O1)O)O)O)O InChI=1S/C6H10O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-5,7-10H,1H2 PHOQVHQSTUBQQK-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbohydrates and carbohydrate conjugates (CHEMONTID:0000011) Monosaccharides (CHEMONTID:0001540) Hexoses (CHEMONTID:0001498) +0402_00264 C10H15N2O8P 0.90764649 CC1=CN(C(=O)NC1=O)C2CC(C(O2)COP(=O)(O)O)O InChI=1S/C10H15N2O8P/c1-5-3-12(10(15)11-9(5)14)8-2-6(13)7(20-8)4-19-21(16,17)18/h3,6-8,13H,2,4H2,1H3,(H,11,14,15)(H2,16,17,18) GYOZYWVXFNDGLU-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Nucleosides, nucleotides, and analogues (CHEMONTID:0000289) Pyrimidine nucleotides (CHEMONTID:0001509) Pyrimidine deoxyribonucleotides (CHEMONTID:0002148) Pyrimidine deoxyribonucleoside monophosphates (CHEMONTID:0002151) Pyrimidine 2'-deoxyribonucleoside monophosphates (CHEMONTID:0002158) +0402_00265 C5H11N3O2 0.91004834 C(CC(=O)O)CN=C(N)N InChI=1S/C5H11N3O2/c6-5(7)8-3-1-2-4(9)10/h1-3H2,(H,9,10)(H4,6,7,8) TUHVEAJXIMEOSA-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Gamma amino acids and derivatives (CHEMONTID:0001880) +0402_00266 C8H16N2O3 0.91577722 CC(=O)NC(CCCCN)C(=O)O InChI=1S/C8H16N2O3/c1-6(11)10-7(8(12)13)4-2-3-5-9/h7H,2-5,9H2,1H3,(H,10,11)(H,12,13) VEYYWZRYIYDQJM-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0402_00267 C16H25N5O15P2 0.91748814 C1=NC(=C2C(=N1)N(C=N2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OC4C(C(C(C(O4)CO)O)O)O)O)O)N InChI=1S/C16H25N5O15P2/c17-13-7-14(19-3-18-13)21(4-20-7)15-11(26)9(24)6(33-15)2-32-37(28,29)36-38(30,31)35-16-12(27)10(25)8(23)5(1-22)34-16/h3-6,8-12,15-16,22-27H,1-2H2,(H,28,29)(H,30,31)(H2,17,18,19) WFPZSXYXPSUOPY-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Nucleosides, nucleotides, and analogues (CHEMONTID:0000289) Purine nucleotides (CHEMONTID:0001506) Purine nucleotide sugars (CHEMONTID:0001293) NA (NA) NA (NA) +0402_00268 C5H9NO3 0.91819749 CC(C(=O)O)NC(=O)C InChI=1S/C5H9NO3/c1-3(5(8)9)6-4(2)7/h3H,1-2H3,(H,6,7)(H,8,9) KTHDTJVBEPMMGL-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0402_00269 C16H26N2O16P2 0.92291361 CC1=CN(C(=O)NC1=O)C2CC(C(O2)COP(=O)(O)OP(=O)(O)OC3C(C(C(C(O3)CO)O)O)O)O InChI=1S/C16H26N2O16P2/c1-6-3-18(16(25)17-14(6)24)10-2-7(20)9(31-10)5-30-35(26,27)34-36(28,29)33-15-13(23)12(22)11(21)8(4-19)32-15/h3,7-13,15,19-23H,2,4-5H2,1H3,(H,26,27)(H,28,29)(H,17,24,25) YSYKRGRSMLTJNL-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Nucleosides, nucleotides, and analogues (CHEMONTID:0000289) Pyrimidine nucleotides (CHEMONTID:0001509) Pyrimidine nucleotide sugars (CHEMONTID:0001296) NA (NA) NA (NA) +0402_00270 C6H11NO3 0.92301032 CC(=O)NCCCC(=O)O InChI=1S/C6H11NO3/c1-5(8)7-4-2-3-6(9)10/h2-4H2,1H3,(H,7,8)(H,9,10) UZTFMUBKZQVKLK-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Gamma amino acids and derivatives (CHEMONTID:0001880) +0402_00271 C10H14N5O7P 0.92312329 C1C(C(OC1N2C=NC3=C2N=C(NC3=O)N)COP(=O)(O)O)O InChI=1S/C10H14N5O7P/c11-10-13-8-7(9(17)14-10)12-3-15(8)6-1-4(16)5(22-6)2-21-23(18,19)20/h3-6,16H,1-2H2,(H2,18,19,20)(H3,11,13,14,17) LTFMZDNNPPEQNG-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Nucleosides, nucleotides, and analogues (CHEMONTID:0000289) Purine nucleotides (CHEMONTID:0001506) Purine deoxyribonucleotides (CHEMONTID:0002134) Purine deoxyribonucleoside monophosphates (CHEMONTID:0002135) Purine 2'-deoxyribonucleoside monophosphates (CHEMONTID:0002141) +0402_00272 C15H23N5O14P2 0.92374147 C1=NC(=C2C(=N1)N(C=N2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OCC4C(C(C(O4)O)O)O)O)O)N InChI=1S/C15H23N5O14P2/c16-12-7-13(18-3-17-12)20(4-19-7)14-10(23)8(21)5(32-14)1-30-35(26,27)34-36(28,29)31-2-6-9(22)11(24)15(25)33-6/h3-6,8-11,14-15,21-25H,1-2H2,(H,26,27)(H,28,29)(H2,16,17,18) SRNWOUGRCWSEMX-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Nucleosides, nucleotides, and analogues (CHEMONTID:0000289) Purine nucleotides (CHEMONTID:0001506) Purine nucleotide sugars (CHEMONTID:0001293) NA (NA) NA (NA) +0402_00273 C7H7NO3 0.92377234 C1=CC(=C(C(=C1)O)N)C(=O)O InChI=1S/C7H7NO3/c8-6-4(7(10)11)2-1-3-5(6)9/h1-3,9H,8H2,(H,10,11) WJXSWCUQABXPFS-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Benzoic acids and derivatives (CHEMONTID:0000176) Hydroxybenzoic acid derivatives (CHEMONTID:0001248) NA (NA) +0402_00274 C9H12N3O7P 0.92563407 C1=CN(C(=O)N=C1N)C2C3C(C(O2)CO)OP(=O)(O3)O InChI=1S/C9H12N3O7P/c10-5-1-2-12(9(14)11-5)8-7-6(4(3-13)17-8)18-20(15,16)19-7/h1-2,4,6-8,13H,3H2,(H,15,16)(H2,10,11,14) NMPZCCZXCOMSDQ-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Nucleosides, nucleotides, and analogues (CHEMONTID:0000289) Pyrimidine nucleotides (CHEMONTID:0001509) Cyclic pyrimidine nucleotides (CHEMONTID:0001492) 2',3'-cyclic pyrimidine nucleotides (CHEMONTID:0001495) NA (NA) +0402_00275 C24H42O21 0.92783986 C(C1C(C(C(C(O1)OCC2C(C(C(C(O2)OCC3C(C(C(C(O3)OC4(C(C(C(O4)CO)O)O)CO)O)O)O)O)O)O)O)O)O)O InChI=1S/C24H42O21/c25-1-6-10(28)14(32)17(35)21(41-6)39-3-8-11(29)15(33)18(36)22(42-8)40-4-9-12(30)16(34)19(37)23(43-9)45-24(5-27)20(38)13(31)7(2-26)44-24/h6-23,25-38H,1-5H2 UQZIYBXSHAGNOE-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbohydrates and carbohydrate conjugates (CHEMONTID:0000011) Oligosaccharides (CHEMONTID:0000198) NA (NA) +0402_00276 C11H19N3O6 0.9282607 CCC(C(=O)NCC(=O)O)NC(=O)CCC(C(=O)O)N InChI=1S/C11H19N3O6/c1-2-7(10(18)13-5-9(16)17)14-8(15)4-3-6(12)11(19)20/h6-7H,2-5,12H2,1H3,(H,13,18)(H,14,15)(H,16,17)(H,19,20) JCMUOFQHZLPHQP-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Peptides (CHEMONTID:0000348) Oligopeptides (CHEMONTID:0004831) +0402_00277 C8H16N2O4S2 0.92877867 C(CSSCCC(C(=O)O)N)C(C(=O)O)N InChI=1S/C8H16N2O4S2/c9-5(7(11)12)1-3-15-16-4-2-6(10)8(13)14/h5-6H,1-4,9-10H2,(H,11,12)(H,13,14) ZTVZLYBCZNMWCF-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0402_00278 C4H11NO2 0.94514811 C(CO)NCCO InChI=1S/C4H11NO2/c6-3-1-5-2-4-7/h5-7H,1-4H2 ZBCBWPMODOFKDW-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic nitrogen compounds (CHEMONTID:0004707) Organonitrogen compounds (CHEMONTID:0000278) Amines (CHEMONTID:0002449) Alkanolamines (CHEMONTID:0002460) 1,2-aminoalcohols (CHEMONTID:0001897) +0402_00279 C5H10N2O3S 0.94553626 C(C(C(=O)NCC(=O)O)N)S InChI=1S/C5H10N2O3S/c6-3(2-11)5(10)7-1-4(8)9/h3,11H,1-2,6H2,(H,7,10)(H,8,9) ZUKPVRWZDMRIEO-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Peptides (CHEMONTID:0000348) Dipeptides (CHEMONTID:0004830) +0402_00280 C12H22O11 0.96242077 C(C1C(C(C(C(O1)OC2(C(C(C(O2)CO)O)O)CO)O)O)O)O InChI=1S/C12H22O11/c13-1-4-6(16)8(18)9(19)11(21-4)23-12(3-15)10(20)7(17)5(2-14)22-12/h4-11,13-20H,1-3H2 CZMRCDWAGMRECN-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbohydrates and carbohydrate conjugates (CHEMONTID:0000011) Glycosyl compounds (CHEMONTID:0002105) O-glycosyl compounds (CHEMONTID:0002207) +0402_00281 C7H11N3O2 0.96900207 CN1C=NC=C1CC(C(=O)O)N InChI=1S/C7H11N3O2/c1-10-4-9-3-5(10)2-6(8)7(11)12/h3-4,6H,2,8H2,1H3,(H,11,12) JDHILDINMRGULE-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0402_00282 C5H4N4O2 0.97742257 C1=NC2=C(N1)C(=O)NC(=O)N2 InChI=1S/C5H4N4O2/c10-4-2-3(7-1-6-2)8-5(11)9-4/h1H,(H3,6,7,8,9,10,11) LRFVTYWOQMYALW-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Imidazopyrimidines (CHEMONTID:0001797) Purines and purine derivatives (CHEMONTID:0000245) Xanthines (CHEMONTID:0000247) NA (NA) +0402_00283 C7H14O6 0.97949456 COC1C(C(C(C(O1)CO)O)O)O InChI=1S/C7H14O6/c1-12-7-6(11)5(10)4(9)3(2-8)13-7/h3-11H,2H2,1H3 HOVAGTYPODGVJG-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbohydrates and carbohydrate conjugates (CHEMONTID:0000011) Glycosyl compounds (CHEMONTID:0002105) O-glycosyl compounds (CHEMONTID:0002207) +0402_00284 C5H11NO2 0.99977758 CC(C)C(C(=O)O)N InChI=1S/C5H11NO2/c1-3(2)4(6)5(7)8/h3-4H,6H2,1-2H3,(H,7,8) KZSNJWFQEVHDMF-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0402_00285 C4H5N3O 1.0026928 C1=C(NC(=O)N=C1)N InChI=1S/C4H5N3O/c5-3-1-2-6-4(8)7-3/h1-2H,(H3,5,6,7,8) OPTASPLRGRRNAP-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Diazines (CHEMONTID:0001346) Pyrimidines and pyrimidine derivatives (CHEMONTID:0000075) Pyrimidones (CHEMONTID:0000291) NA (NA) +0402_00286 C5H11NO2 1.0249727 CCCC(C(=O)O)N InChI=1S/C5H11NO2/c1-2-3-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8) SNDPXSYFESPGGJ-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0402_00287 C18H32O16 1.0476175 C(C1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3(C(C(C(O3)CO)O)O)CO)O)O)O)O)O)O)O InChI=1S/C18H32O16/c19-1-5-8(22)11(25)13(27)16(31-5)30-3-7-9(23)12(26)14(28)17(32-7)34-18(4-21)15(29)10(24)6(2-20)33-18/h5-17,19-29H,1-4H2 MUPFEKGTMRGPLJ-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbohydrates and carbohydrate conjugates (CHEMONTID:0000011) Oligosaccharides (CHEMONTID:0000198) NA (NA) +0402_00288 C9H11NO4 1.0950115 C1=CC(=C(C=C1CC(C(=O)O)N)O)O InChI=1S/C9H11NO4/c10-6(9(13)14)3-5-1-2-7(11)8(12)4-5/h1-2,4,6,11-12H,3,10H2,(H,13,14) WTDRDQBEARUVNC-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0402_00289 C8H8O4 1.1007881 C1=CC(=C(C=C1CC(=O)O)O)O InChI=1S/C8H8O4/c9-6-2-1-5(3-7(6)10)4-8(11)12/h1-3,9-10H,4H2,(H,11,12) CFFZDZCDUFSOFZ-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Phenols (CHEMONTID:0000134) Benzenediols (CHEMONTID:0001286) Catechols (CHEMONTID:0000135) NA (NA) +0402_00290 C9H10N2O5 1.1023814 C1=CC(=C(C=C1CC(C(=O)O)N)[N+](=O)[O-])O InChI=1S/C9H10N2O5/c10-6(9(13)14)3-5-1-2-8(12)7(4-5)11(15)16/h1-2,4,6,12H,3,10H2,(H,13,14) FBTSQILOGYXGMD-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0402_00291 C10H12N4O6 1.1094402 C1=NC2=C(N1C3C(C(C(O3)CO)O)O)NC(=O)NC2=O InChI=1S/C10H12N4O6/c15-1-3-5(16)6(17)9(20-3)14-2-11-4-7(14)12-10(19)13-8(4)18/h2-3,5-6,9,15-17H,1H2,(H2,12,13,18,19) UBORTCNDUKBEOP-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Nucleosides, nucleotides, and analogues (CHEMONTID:0000289) Purine nucleosides (CHEMONTID:0000479) NA (NA) NA (NA) NA (NA) +0402_00292 C5H11NO2S 1.1173345 CSCCC(C(=O)O)N InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8) FFEARJCKVFRZRR-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0402_00293 C6H11NO2 1.1414785 C1CCNC(C1)C(=O)O InChI=1S/C6H11NO2/c8-6(9)5-3-1-2-4-7-5/h5,7H,1-4H2,(H,8,9) HXEACLLIILLPRG-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0402_00294 C5H9NO3S 1.1476754 CC(=O)NC(CS)C(=O)O InChI=1S/C5H9NO3S/c1-3(7)6-4(2-10)5(8)9/h4,10H,2H2,1H3,(H,6,7)(H,8,9) PWKSKIMOESPYIA-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0402_00295 C4H4N2O2 1.187856 C1=CNC(=O)NC1=O InChI=1S/C4H4N2O2/c7-3-1-2-5-4(8)6-3/h1-2H,(H2,5,6,7,8) ISAKRJDGNUQOIC-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Diazines (CHEMONTID:0001346) Pyrimidines and pyrimidine derivatives (CHEMONTID:0000075) Pyrimidones (CHEMONTID:0000291) NA (NA) +0402_00296 C6H5NO2 1.1961933 C1=CC=NC(=C1)C(=O)O InChI=1S/C6H5NO2/c8-6(9)5-3-1-2-4-7-5/h1-4H,(H,8,9) SIOXPEMLGUPBBT-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Pyridines and derivatives (CHEMONTID:0000089) Pyridinecarboxylic acids and derivatives (CHEMONTID:0001322) Pyridinecarboxylic acids (CHEMONTID:0002414) NA (NA) +0402_00297 C5H10O3 1.1975454 CC(C)(CC(=O)O)O InChI=1S/C5H10O3/c1-5(2,8)3-4(6)7/h8H,3H2,1-2H3,(H,6,7) AXFYFNCPONWUHW-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Fatty Acyls (CHEMONTID:0003909) Fatty acids and conjugates (CHEMONTID:0000262) Hydroxy fatty acids (CHEMONTID:0000341) NA (NA) +0402_00298 C9H8O4 1.2104656 C1=CC(=C(C=C1C=CC(=O)O)O)O InChI=1S/C9H8O4/c10-7-3-1-6(5-8(7)11)2-4-9(12)13/h1-5,10-11H,(H,12,13) QAIPRVGONGVQAS-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Cinnamic acids and derivatives (CHEMONTID:0000476) Hydroxycinnamic acids and derivatives (CHEMONTID:0001391) Hydroxycinnamic acids (CHEMONTID:0002503) NA (NA) +0402_00299 C7H15NO3 1.2345824 C[N+](C)(C)CC(CC(=O)[O-])O InChI=1S/C7H15NO3/c1-8(2,3)5-6(9)4-7(10)11/h6,9H,4-5H2,1-3H3 PHIQHXFUZVPYII-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic nitrogen compounds (CHEMONTID:0004707) Organonitrogen compounds (CHEMONTID:0000278) Quaternary ammonium salts (CHEMONTID:0000503) Carnitines (CHEMONTID:0001609) NA (NA) +0402_00300 C6H5NO2 1.2504018 C1=CC(=CN=C1)C(=O)O InChI=1S/C6H5NO2/c8-6(9)5-2-1-3-7-4-5/h1-4H,(H,8,9) PVNIIMVLHYAWGP-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Pyridines and derivatives (CHEMONTID:0000089) Pyridinecarboxylic acids and derivatives (CHEMONTID:0001322) Pyridinecarboxylic acids (CHEMONTID:0002414) NA (NA) +0402_00301 C21H27N6O15P2 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compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Peptides (CHEMONTID:0000348) Dipeptides (CHEMONTID:0004830) +0402_00333 C8H8O2 1.7492864 C1=CC=C(C=C1)CC(=O)O InChI=1S/C8H8O2/c9-8(10)6-7-4-2-1-3-5-7/h1-5H,6H2,(H,9,10) WLJVXDMOQOGPHL-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) NA (NA) NA (NA) NA (NA) +0402_00334 C6H11NO3S 1.7542168 CSCCC(C(=O)O)NC=O InChI=1S/C6H11NO3S/c1-11-3-2-5(6(9)10)7-4-8/h4-5H,2-3H2,1H3,(H,7,8)(H,9,10) PYUSHNKNPOHWEZ-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0402_00335 C7H7NO2 1.7578048 C1=CC=C(C(=C1)C(=O)O)N InChI=1S/C7H7NO2/c8-6-4-2-1-3-5(6)7(9)10/h1-4H,8H2,(H,9,10) RWZYAGGXGHYGMB-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Benzoic acids and derivatives (CHEMONTID:0000176) Aminobenzoic acids and derivatives (CHEMONTID:0000281) Aminobenzoic acids (CHEMONTID:0002948) +0402_00336 C6H13NO2 1.7674095 CCC(C)C(C(=O)O)N InChI=1S/C6H13NO2/c1-3-4(2)5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9) AGPKZVBTJJNPAG-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0402_00337 C9H14N4O5 1.7693819 C1=NC(=C(N1C2C(C(C(O2)CO)O)O)N)C(=O)N InChI=1S/C9H14N4O5/c10-7-4(8(11)17)12-2-13(7)9-6(16)5(15)3(1-14)18-9/h2-3,5-6,9,14-16H,1,10H2,(H2,11,17) RTRQQBHATOEIAF-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Nucleosides, nucleotides, and analogues (CHEMONTID:0000289) Imidazole ribonucleosides and ribonucleotides (CHEMONTID:0001997) 1-ribosyl-imidazolecarboxamides (CHEMONTID:0001420) NA (NA) NA (NA) +0402_00338 C8H9NO3 1.7725855 CC1=NC=C(C(=C1O)C=O)CO InChI=1S/C8H9NO3/c1-5-8(12)7(4-11)6(3-10)2-9-5/h2,4,10,12H,3H2,1H3 RADKZDMFGJYCBB-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Pyridines and derivatives (CHEMONTID:0000089) Pyridine carboxaldehydes (CHEMONTID:0002212) Pyridoxals and derivatives (CHEMONTID:0000028) NA (NA) +0402_00339 C6H13NO2 1.7728346 CCCCC(C(=O)O)N InChI=1S/C6H13NO2/c1-2-3-4-5(7)6(8)9/h5H,2-4,7H2,1H3,(H,8,9) LRQKBLKVPFOOQJ-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0402_00340 C4H5NO4S 1.7763214 CC1=CC(=O)NS(=O)(=O)O1 InChI=1S/C4H5NO4S/c1-3-2-4(6)5-10(7,8)9-3/h2H,1H3,(H,5,6) YGCFIWIQZPHFLU-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Organic sulfuric acids and derivatives (CHEMONTID:0000403) NA (NA) NA (NA) NA (NA) +0402_00341 C8H8O3 1.7902254 C1=CC(=CC(=C1)O)CC(=O)O InChI=1S/C8H8O3/c9-7-3-1-2-6(4-7)5-8(10)11/h1-4,9H,5H2,(H,10,11) FVMDYYGIDFPZAX-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Phenols (CHEMONTID:0000134) 1-hydroxy-4-unsubstituted benzenoids (CHEMONTID:0004647) NA (NA) NA (NA) +0402_00342 C7H8N4O3 1.8103458 CN1C2=C(NC1=O)NC(=O)N(C2=O)C InChI=1S/C7H8N4O3/c1-10-3-4(8-6(10)13)9-7(14)11(2)5(3)12/h1-2H3,(H,8,13)(H,9,14) NOFNCLGCUJJPKU-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Imidazopyrimidines (CHEMONTID:0001797) Purines and purine derivatives (CHEMONTID:0000245) Xanthines (CHEMONTID:0000247) NA (NA) +0402_00343 C12H16O7 1.8147753 C1=CC(=CC=C1O)OC2C(C(C(C(O2)CO)O)O)O InChI=1S/C12H16O7/c13-5-8-9(15)10(16)11(17)12(19-8)18-7-3-1-6(14)2-4-7/h1-4,8-17H,5H2 BJRNKVDFDLYUGJ-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbohydrates and carbohydrate conjugates (CHEMONTID:0000011) Glycosyl compounds (CHEMONTID:0002105) Phenolic glycosides (CHEMONTID:0004165) +0402_00344 C5H4N4 1.8491388 C1=C2C(=NC=N1)N=CN2 InChI=1S/C5H4N4/c1-4-5(8-2-6-1)9-3-7-4/h1-3H,(H,6,7,8,9) KDCGOANMDULRCW-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Imidazopyrimidines (CHEMONTID:0001797) Purines and purine derivatives (CHEMONTID:0000245) NA (NA) NA (NA) +0402_00345 C10H12N5O7P 1.8657753 C1C2C(C(C(O2)N3C=NC4=C3N=C(NC4=O)N)O)OP(=O)(O1)O InChI=1S/C10H12N5O7P/c11-10-13-7-4(8(17)14-10)12-2-15(7)9-5(16)6-3(21-9)1-20-23(18,19)22-6/h2-3,5-6,9,16H,1H2,(H,18,19)(H3,11,13,14,17) ZOOGRGPOEVQQDX-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Nucleosides, nucleotides, and analogues (CHEMONTID:0000289) Purine nucleotides (CHEMONTID:0001506) Cyclic purine nucleotides (CHEMONTID:0001491) 3',5'-cyclic purine nucleotides (CHEMONTID:0001502) NA (NA) +0402_00346 C9H12N2O5 1.8695909 C1C(C(OC1N2C=CC(=O)NC2=O)CO)O InChI=1S/C9H12N2O5/c12-4-6-5(13)3-8(16-6)11-2-1-7(14)10-9(11)15/h1-2,5-6,8,12-13H,3-4H2,(H,10,14,15) MXHRCPNRJAMMIM-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Nucleosides, nucleotides, and analogues (CHEMONTID:0000289) Pyrimidine nucleosides (CHEMONTID:0000480) Pyrimidine 2'-deoxyribonucleosides (CHEMONTID:0002180) NA (NA) NA (NA) +0402_00347 C9H13NO3 1.8815669 COC1=C(C=CC(=C1)C(CN)O)O InChI=1S/C9H13NO3/c1-13-9-4-6(8(12)5-10)2-3-7(9)11/h2-4,8,11-12H,5,10H2,1H3 YNYAYWLBAHXHLL-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Phenols (CHEMONTID:0000134) Methoxyphenols (CHEMONTID:0000190) NA (NA) NA (NA) +0402_00348 C9H10O4 1.8937058 COC1=C(C=CC(=C1)CC(=O)O)O InChI=1S/C9H10O4/c1-13-8-4-6(5-9(11)12)2-3-7(8)10/h2-4,10H,5H2,1H3,(H,11,12) QRMZSPFSDQBLIX-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Phenols (CHEMONTID:0000134) Methoxyphenols (CHEMONTID:0000190) NA (NA) NA (NA) +0402_00349 C11H12N2O3 1.8980941 C1=CC2=C(C=C1O)C(=CN2)CC(C(=O)O)N InChI=1S/C11H12N2O3/c12-9(11(15)16)3-6-5-13-10-2-1-7(14)4-8(6)10/h1-2,4-5,9,13-14H,3,12H2,(H,15,16) LDCYZAJDBXYCGN-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Indoles and derivatives (CHEMONTID:0000211) Tryptamines and derivatives (CHEMONTID:0000183) Serotonins (CHEMONTID:0001637) NA (NA) +0402_00350 C10H12N4O5 1.9021141 C1=NC2=C(C(=O)N1)N=CN2C3C(C(C(O3)CO)O)O InChI=1S/C10H12N4O5/c15-1-4-6(16)7(17)10(19-4)14-3-13-5-8(14)11-2-12-9(5)18/h2-4,6-7,10,15-17H,1H2,(H,11,12,18) UGQMRVRMYYASKQ-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Nucleosides, nucleotides, and analogues (CHEMONTID:0000289) Purine nucleosides (CHEMONTID:0000479) NA (NA) NA (NA) NA (NA) +0402_00351 C9H9NO4 1.9072977 C1=CC(=CC(=C1)O)C(=O)NCC(=O)O InChI=1S/C9H9NO4/c11-7-3-1-2-6(4-7)9(14)10-5-8(12)13/h1-4,11H,5H2,(H,10,14)(H,12,13) XDOFWFNMYJRHEW-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Benzoic acids and derivatives (CHEMONTID:0000176) Benzamides (CHEMONTID:0000178) Hippuric acids and derivatives (CHEMONTID:0000179) +0402_00352 C7H8N4O3 1.9158856 CN1C2=C(C(=O)N(C1=O)C)NC(=O)N2 InChI=1S/C7H8N4O3/c1-10-4-3(8-6(13)9-4)5(12)11(2)7(10)14/h1-2H3,(H2,8,9,13) OTSBKHHWSQYEHK-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Imidazopyrimidines (CHEMONTID:0001797) Purines and purine derivatives (CHEMONTID:0000245) Xanthines (CHEMONTID:0000247) NA (NA) +0402_00353 C6H6O3 1.9264686 C1=CC(=C(C(=C1)O)O)O InChI=1S/C6H6O3/c7-4-2-1-3-5(8)6(4)9/h1-3,7-9H WQGWDDDVZFFDIG-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Phenols (CHEMONTID:0000134) Benzenetriols and derivatives (CHEMONTID:0001310) Pyrogallols and derivatives (CHEMONTID:0000397) 5-unsubstituted pyrrogallols (CHEMONTID:0004657) +0402_00354 C5H8N2O2 1.9373838 CC1CNC(=O)NC1=O InChI=1S/C5H8N2O2/c1-3-2-6-5(9)7-4(3)8/h3H,2H2,1H3,(H2,6,7,8,9) NBAKTGXDIBVZOO-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Diazines (CHEMONTID:0001346) Pyrimidines and pyrimidine derivatives (CHEMONTID:0000075) Hydropyrimidines (CHEMONTID:0002202) NA (NA) +0402_00355 C5H6N2O2 1.9406853 CC1=CNC(=O)NC1=O InChI=1S/C5H6N2O2/c1-3-2-6-5(9)7-4(3)8/h2H,1H3,(H2,6,7,8,9) RWQNBRDOKXIBIV-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Diazines (CHEMONTID:0001346) Pyrimidines and pyrimidine derivatives (CHEMONTID:0000075) Hydroxypyrimidines (CHEMONTID:0004161) NA (NA) +0402_00356 C8H11NO3 1.9423184 CC1=NC=C(C(=C1O)CO)CO InChI=1S/C8H11NO3/c1-5-8(12)7(4-11)6(3-10)2-9-5/h2,10-12H,3-4H2,1H3 LXNHXLLTXMVWPM-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Pyridines and derivatives (CHEMONTID:0000089) Pyridoxines (CHEMONTID:0001948) NA (NA) NA (NA) +0402_00357 C8H17NO2 1.9532445 C(CCCC(=O)O)CCCN InChI=1S/C8H17NO2/c9-7-5-3-1-2-4-6-8(10)11/h1-7,9H2,(H,10,11) UQXNEWQGGVUVQA-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Fatty Acyls (CHEMONTID:0003909) Fatty acids and conjugates (CHEMONTID:0000262) Medium-chain fatty acids (CHEMONTID:0003086) NA (NA) +0402_00358 C6H6O2 1.9541129 C1=CC(=CC=C1O)O InChI=1S/C6H6O2/c7-5-1-2-6(8)4-3-5/h1-4,7-8H QIGBRXMKCJKVMJ-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Phenols (CHEMONTID:0000134) Benzenediols (CHEMONTID:0001286) Hydroquinones (CHEMONTID:0000136) NA (NA) +0402_00359 C9H13NO2 1.9553085 CNCC(C1=CC=C(C=C1)O)O InChI=1S/C9H13NO2/c1-10-6-9(12)7-2-4-8(11)5-3-7/h2-5,9-12H,6H2,1H3 YRCWQPVGYLYSOX-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Phenols (CHEMONTID:0000134) 1-hydroxy-2-unsubstituted benzenoids (CHEMONTID:0004646) NA (NA) NA (NA) +0402_00360 C6H12O3 1.9664525 CCC(C)C(C(=O)O)O InChI=1S/C6H12O3/c1-3-4(2)5(7)6(8)9/h4-5,7H,3H2,1-2H3,(H,8,9) RILPIWOPNGRASR-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Fatty Acyls (CHEMONTID:0003909) Fatty acids and conjugates (CHEMONTID:0000262) Hydroxy fatty acids (CHEMONTID:0000341) NA (NA) +0402_00361 C10H13N5O5 1.9794546 C1=NC2=C(N1C3C(C(C(O3)CO)O)O)N=C(NC2=O)N InChI=1S/C10H13N5O5/c11-10-13-7-4(8(19)14-10)12-2-15(7)9-6(18)5(17)3(1-16)20-9/h2-3,5-6,9,16-18H,1H2,(H3,11,13,14,19) NYHBQMYGNKIUIF-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Nucleosides, nucleotides, and analogues (CHEMONTID:0000289) Purine nucleosides (CHEMONTID:0000479) NA (NA) NA (NA) NA (NA) +0402_00362 C5H5N5 1.9901789 C1=NC2=NC=NC(=C2N1)N InChI=1S/C5H5N5/c6-4-3-5(9-1-7-3)10-2-8-4/h1-2H,(H3,6,7,8,9,10) GFFGJBXGBJISGV-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Imidazopyrimidines (CHEMONTID:0001797) Purines and purine derivatives (CHEMONTID:0000245) 6-aminopurines (CHEMONTID:0002987) NA (NA) +0402_00363 C6H12O3 2.0153468 CC(C)CC(C(=O)O)O InChI=1S/C6H12O3/c1-4(2)3-5(7)6(8)9/h4-5,7H,3H2,1-2H3,(H,8,9) LVRFTAZAXQPQHI-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Fatty Acyls (CHEMONTID:0003909) Fatty acids and conjugates (CHEMONTID:0000262) Hydroxy fatty acids (CHEMONTID:0000341) NA (NA) +0402_00364 C9H9NO4 2.0155266 C1=CC=C(C=C1)C(=O)NC(C(=O)O)O InChI=1S/C9H9NO4/c11-7(10-8(12)9(13)14)6-4-2-1-3-5-6/h1-5,8,12H,(H,10,11)(H,13,14) GCWCVCCEIQXUQU-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Benzoic acids and derivatives (CHEMONTID:0000176) Benzamides (CHEMONTID:0000178) Hippuric acids and derivatives (CHEMONTID:0000179) +0402_00365 C8H8O4 2.0381317 CC1=CC(=O)C(C(=O)O1)C(=O)C InChI=1S/C8H8O4/c1-4-3-6(10)7(5(2)9)8(11)12-4/h3,7H,1-2H3 PGRHXDWITVMQBC-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Pyrans (CHEMONTID:0000086) Pyranones and derivatives (CHEMONTID:0000481) Dihydropyranones (CHEMONTID:0001211) NA (NA) +0402_00366 C6H12O3 2.04339 CC(C)CC(C(=O)O)O InChI=1S/C6H12O3/c1-4(2)3-5(7)6(8)9/h4-5,7H,3H2,1-2H3,(H,8,9) LVRFTAZAXQPQHI-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Fatty Acyls (CHEMONTID:0003909) Fatty acids and conjugates (CHEMONTID:0000262) Hydroxy fatty acids (CHEMONTID:0000341) NA (NA) +0402_00367 C7H13NO3S 2.0739553 CC(=O)NC(CCSC)C(=O)O InChI=1S/C7H13NO3S/c1-5(9)8-6(7(10)11)3-4-12-2/h6H,3-4H2,1-2H3,(H,8,9)(H,10,11) XUYPXLNMDZIRQH-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0402_00368 C10H7NO2 2.0941975 C1=CC=C2C(=C1)C(=CC=N2)C(=O)O InChI=1S/C10H7NO2/c12-10(13)8-5-6-11-9-4-2-1-3-7(8)9/h1-6H,(H,12,13) VQMSRUREDGBWKT-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Quinolines and derivatives (CHEMONTID:0001253) Quinoline carboxylic acids (CHEMONTID:0002552) NA (NA) NA (NA) +0402_00369 C10H12N5O6P 2.1066954 C1=NC(=C2C(=N1)N(C=N2)C3C4C(C(O3)CO)OP(=O)(O4)O)N InChI=1S/C10H12N5O6P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7-6(4(1-16)19-10)20-22(17,18)21-7/h2-4,6-7,10,16H,1H2,(H,17,18)(H2,11,12,13) KMYWVDDIPVNLME-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Nucleosides, nucleotides, and analogues (CHEMONTID:0000289) Purine nucleotides (CHEMONTID:0001506) Cyclic purine nucleotides (CHEMONTID:0001491) 2',3'-cyclic purine nucleotides (CHEMONTID:0001494) NA (NA) +0402_00370 C6H6N2O 2.1389566 C1=CC(=CN=C1)C(=O)N InChI=1S/C6H6N2O/c7-6(9)5-2-1-3-8-4-5/h1-4H,(H2,7,9) DFPAKSUCGFBDDF-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Pyridines and derivatives (CHEMONTID:0000089) Pyridinecarboxylic acids and derivatives (CHEMONTID:0001322) Pyridinecarboxamides (CHEMONTID:0001326) Nicotinamides (CHEMONTID:0002253) +0402_00371 C7H7NO3 2.1509912 C1=CC=C(C(=C1)C(=O)NO)O InChI=1S/C7H7NO3/c9-6-4-2-1-3-5(6)7(10)8-11/h1-4,9,11H,(H,8,10) HBROZNQEVUILML-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Benzoic acids and derivatives (CHEMONTID:0000176) Hydroxybenzoic acid derivatives (CHEMONTID:0001248) Salicylic acid and derivatives (CHEMONTID:0000487) +0402_00372 C7H11NO3 2.1642575 CC=C(C)C(=O)NCC(=O)O InChI=1S/C7H11NO3/c1-3-5(2)7(11)8-4-6(9)10/h3H,4H2,1-2H3,(H,8,11)(H,9,10) WRUSVQOKJIDBLP-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0402_00373 C7H13NO3 2.165685 CCC(C)C(=O)NCC(=O)O InChI=1S/C7H13NO3/c1-3-5(2)7(11)8-4-6(9)10/h5H,3-4H2,1-2H3,(H,8,11)(H,9,10) HOACIBQKYRHBOW-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0402_00374 C15H16O9 2.1662297 C1=CC(=O)OC2=CC(=C(C=C21)OC3C(C(C(C(O3)CO)O)O)O)O InChI=1S/C15H16O9/c16-5-10-12(19)13(20)14(21)15(24-10)23-9-3-6-1-2-11(18)22-8(6)4-7(9)17/h1-4,10,12-17,19-21H,5H2 XHCADAYNFIFUHF-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Coumarins and derivatives (CHEMONTID:0000145) Coumarin glycosides (CHEMONTID:0001743) NA (NA) NA (NA) +0402_00375 C9H10O4 2.1843825 COC1=C(C(=CC=C1)OC)C(=O)O InChI=1S/C9H10O4/c1-12-6-4-3-5-7(13-2)8(6)9(10)11/h3-5H,1-2H3,(H,10,11) MBIZFBDREVRUHY-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Benzoic acids and derivatives (CHEMONTID:0000176) Methoxybenzoic acids and derivatives (CHEMONTID:0002344) O-methoxybenzoic acids and derivatives (CHEMONTID:0002345) +0402_00376 C8H8O2 2.2061308 CC1=CC=CC=C1C(=O)O InChI=1S/C8H8O2/c1-6-4-2-3-5-7(6)8(9)10/h2-5H,1H3,(H,9,10) ZWLPBLYKEWSWPD-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Benzoic acids and derivatives (CHEMONTID:0000176) Benzoic acids (CHEMONTID:0002565) NA (NA) +0402_00377 C10H12N2O3 2.2131353 C1=CC=C(C(=C1)C(=O)CC(C(=O)O)N)N InChI=1S/C10H12N2O3/c11-7-4-2-1-3-6(7)9(13)5-8(12)10(14)15/h1-4,8H,5,11-12H2,(H,14,15) YGPSJZOEDVAXAB-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbonyl compounds (CHEMONTID:0001831) Ketones (CHEMONTID:0000118) Aryl ketones (CHEMONTID:0003670) +0402_00378 C8H11NO 2.2161874 C1=CC(=CC=C1CCN)O InChI=1S/C8H11NO/c9-6-5-7-1-3-8(10)4-2-7/h1-4,10H,5-6,9H2 DZGWFCGJZKJUFP-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Phenethylamines (CHEMONTID:0000186) NA (NA) NA (NA) +0402_00379 C9H10O3 2.2431691 C1=CC(=CC(=C1)O)CCC(=O)O InChI=1S/C9H10O3/c10-8-3-1-2-7(6-8)4-5-9(11)12/h1-3,6,10H,4-5H2,(H,11,12) QVWAEZJXDYOKEH-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Phenylpropanoic acids (CHEMONTID:0002551) NA (NA) NA (NA) NA (NA) +0402_00380 C8H6O3 2.2569152 C1=CC=C(C=C1)C(=O)C(=O)O InChI=1S/C8H6O3/c9-7(8(10)11)6-4-2-1-3-5-6/h1-5H,(H,10,11) FAQJJMHZNSSFSM-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Benzoyl derivatives (CHEMONTID:0000321) NA (NA) NA (NA) +0402_00381 C6H8O2 2.284976 CC=CC=CC(=O)O InChI=1S/C6H8O2/c1-2-3-4-5-6(7)8/h2-5H,1H3,(H,7,8) WSWCOQWTEOXDQX-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Fatty Acyls (CHEMONTID:0003909) Fatty acids and conjugates (CHEMONTID:0000262) Medium-chain fatty acids (CHEMONTID:0003086) NA (NA) +0402_00382 C8H10N4O3 2.2860187 CN1C2=C(NC1=O)N(C(=O)N(C2=O)C)C InChI=1S/C8H10N4O3/c1-10-4-5(9-7(10)14)11(2)8(15)12(3)6(4)13/h1-3H3,(H,9,14) BYXCFUMGEBZDDI-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Imidazopyrimidines (CHEMONTID:0001797) Purines and purine derivatives (CHEMONTID:0000245) Xanthines (CHEMONTID:0000247) NA (NA) +0402_00383 C7H5NO3S 2.2981044 C1=CC=C2C(=C1)C(=O)NS2(=O)=O InChI=1S/C7H5NO3S/c9-7-5-3-1-2-4-6(5)12(10,11)8-7/h1-4H,(H,8,9) CVHZOJJKTDOEJC-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Benzothiazoles (CHEMONTID:0000311) NA (NA) NA (NA) NA (NA) +0402_00384 C10H12N5O6P 2.3166316 C1C2C(C(C(O2)N3C=NC4=C(N=CN=C43)N)O)OP(=O)(O1)O InChI=1S/C10H12N5O6P/c11-8-5-9(13-2-12-8)15(3-14-5)10-6(16)7-4(20-10)1-19-22(17,18)21-7/h2-4,6-7,10,16H,1H2,(H,17,18)(H2,11,12,13) IVOMOUWHDPKRLL-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Nucleosides, nucleotides, and analogues (CHEMONTID:0000289) Purine nucleotides (CHEMONTID:0001506) Cyclic purine nucleotides (CHEMONTID:0001491) 3',5'-cyclic purine nucleotides (CHEMONTID:0001502) NA (NA) +0402_00385 C10H14N2O5 2.3440535 CC1=CN(C(=O)NC1=O)C2CC(C(O2)CO)O InChI=1S/C10H14N2O5/c1-5-3-12(10(16)11-9(5)15)8-2-6(14)7(4-13)17-8/h3,6-8,13-14H,2,4H2,1H3,(H,11,15,16) IQFYYKKMVGJFEH-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Nucleosides, nucleotides, and analogues (CHEMONTID:0000289) Pyrimidine nucleosides (CHEMONTID:0000480) Pyrimidine 2'-deoxyribonucleosides (CHEMONTID:0002180) NA (NA) NA (NA) +0402_00386 C10H12N2O 2.3515941 C1=CC2=C(C=C1O)C(=CN2)CCN InChI=1S/C10H12N2O/c11-4-3-7-6-12-10-2-1-8(13)5-9(7)10/h1-2,5-6,12-13H,3-4,11H2 QZAYGJVTTNCVMB-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Indoles and derivatives (CHEMONTID:0000211) Tryptamines and derivatives (CHEMONTID:0000183) Serotonins (CHEMONTID:0001637) NA (NA) +0402_00387 C2H4OS 2.3543119 CC(=O)S InChI=1S/C2H4OS/c1-2(3)4/h1H3,(H,3,4) DUYAAUVXQSMXQP-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carbothioic S-acids (CHEMONTID:0003107) NA (NA) NA (NA) NA (NA) +0402_00388 C16H22N6O4 2.3561036 C1CC(N(C1)C(=O)C(CC2=CN=CN2)NC(=O)C3CCC(=O)N3)C(=O)N InChI=1S/C16H22N6O4/c17-14(24)12-2-1-5-22(12)16(26)11(6-9-7-18-8-19-9)21-15(25)10-3-4-13(23)20-10/h7-8,10-12H,1-6H2,(H2,17,24)(H,18,19)(H,20,23)(H,21,25) XNSAINXGIQZQOO-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Peptides (CHEMONTID:0000348) Oligopeptides (CHEMONTID:0004831) +0402_00389 C7H6O2 2.363746 C1=CC(=CC=C1C=O)O InChI=1S/C7H6O2/c8-5-6-1-3-7(9)4-2-6/h1-5,9H RGHHSNMVTDWUBI-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbonyl compounds (CHEMONTID:0001831) Aldehydes (CHEMONTID:0000124) Aryl-aldehydes (CHEMONTID:0003213) +0402_00390 C9H11NO2 2.3731353 C1=CC=C(C=C1)CC(C(=O)O)N InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12) COLNVLDHVKWLRT-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0402_00391 C6H5NO3 2.4092624 C1=CC(=CC=C1[N+](=O)[O-])O InChI=1S/C6H5NO3/c8-6-3-1-5(2-4-6)7(9)10/h1-4,8H BTJIUGUIPKRLHP-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Phenols (CHEMONTID:0000134) Nitrophenols (CHEMONTID:0000141) NA (NA) NA (NA) +0402_00392 C9H9NO3 2.4175783 [2H]C1=C(C(=C(C(=C1[2H])[2H])C(=O)NCC(=O)O)[2H])[2H] InChI=1S/C9H9NO3/c11-8(12)6-10-9(13)7-4-2-1-3-5-7/h1-5H,6H2,(H,10,13)(H,11,12)/i1D,2D,3D,4D,5D QIAFMBKCNZACKA-RALIUCGRSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Benzoic acids and derivatives (CHEMONTID:0000176) Benzamides (CHEMONTID:0000178) Hippuric acids and derivatives (CHEMONTID:0000179) +0402_00393 C9H13NO 2.4321401 CNCCC1=CC=C(C=C1)O InChI=1S/C9H13NO/c1-10-7-6-8-2-4-9(11)5-3-8/h2-5,10-11H,6-7H2,1H3 AXVZFRBSCNEKPQ-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Phenethylamines (CHEMONTID:0000186) NA (NA) NA (NA) +0402_00394 C8H8O3 2.4613677 C1=CC=C(C(=C1)CC(=O)O)O InChI=1S/C8H8O3/c9-7-4-2-1-3-6(7)5-8(10)11/h1-4,9H,5H2,(H,10,11) CCVYRRGZDBSHFU-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Phenylacetic acids (CHEMONTID:0000418) 2(hydroxyphenyl)acetic acids (CHEMONTID:0004644) NA (NA) +0402_00395 C6H10O3 2.4765021 CC(C)CC(=O)C(=O)O InChI=1S/C6H10O3/c1-4(2)3-5(7)6(8)9/h4H,3H2,1-2H3,(H,8,9) BKAJNAXTPSGJCU-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Keto acids and derivatives (CHEMONTID:0000389) Short-chain keto acids and derivatives (CHEMONTID:0001416) NA (NA) NA (NA) +0402_00396 C10H13N5O4 2.476592 C1=NC(=C2C(=N1)N(C=N2)C3C(C(C(O3)CO)O)O)N InChI=1S/C10H13N5O4/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(18)6(17)4(1-16)19-10/h2-4,6-7,10,16-18H,1H2,(H2,11,12,13) OIRDTQYFTABQOQ-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Nucleosides, nucleotides, and analogues (CHEMONTID:0000289) Purine nucleosides (CHEMONTID:0000479) NA (NA) NA (NA) NA (NA) +0402_00397 C9H9NO4 2.4824201 C1=CC=C(C(=C1)C(=O)NCC(=O)O)O InChI=1S/C9H9NO4/c11-7-4-2-1-3-6(7)9(14)10-5-8(12)13/h1-4,11H,5H2,(H,10,14)(H,12,13) ONJSZLXSECQROL-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Benzoic acids and derivatives (CHEMONTID:0000176) Benzamides (CHEMONTID:0000178) Hippuric acids and derivatives (CHEMONTID:0000179) +0402_00398 C10H9NO2 2.4932271 [2H]C1=C(C(=C2C(=C1[2H])C(=C(N2)[2H])CC(=O)O)[2H])[2H] InChI=1S/C10H9NO2/c12-10(13)5-7-6-11-9-4-2-1-3-8(7)9/h1-4,6,11H,5H2,(H,12,13)/i1D,2D,3D,4D,6D SEOVTRFCIGRIMH-SNOLXCFTSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Indoles and derivatives (CHEMONTID:0000211) Indolyl carboxylic acids and derivatives (CHEMONTID:0001290) Indole-3-acetic acid derivatives (CHEMONTID:0001252) NA (NA) +0402_00399 C9H10O3 2.4956837 C1=CC(=CC=C1CCC(=O)O)O InChI=1S/C9H10O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-2,4-5,10H,3,6H2,(H,11,12) NMHMNPHRMNGLLB-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Phenylpropanoic acids (CHEMONTID:0002551) NA (NA) NA (NA) NA (NA) +0402_00400 C10H9NO2 2.5125101 C1=CC=C2C(=C1)C(=CN2)CC(=O)O InChI=1S/C10H9NO2/c12-10(13)5-7-6-11-9-4-2-1-3-8(7)9/h1-4,6,11H,5H2,(H,12,13) SEOVTRFCIGRIMH-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Indoles and derivatives (CHEMONTID:0000211) Indolyl carboxylic acids and derivatives (CHEMONTID:0001290) Indole-3-acetic acid derivatives (CHEMONTID:0001252) NA (NA) +0402_00401 C8H8O3 2.5141939 COC1=C(C=CC(=C1)C=O)O InChI=1S/C8H8O3/c1-11-8-4-6(5-9)2-3-7(8)10/h2-5,10H,1H3 MWOOGOJBHIARFG-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Phenols (CHEMONTID:0000134) Methoxyphenols (CHEMONTID:0000190) NA (NA) NA (NA) +0402_00402 C7H8N2O 2.5410031 CNC(=O)C1=CN=CC=C1 InChI=1S/C7H8N2O/c1-8-7(10)6-3-2-4-9-5-6/h2-5H,1H3,(H,8,10) ZYVXHFWBYUDDBM-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Pyridines and derivatives (CHEMONTID:0000089) Pyridinecarboxylic acids and derivatives (CHEMONTID:0001322) Pyridinecarboxamides (CHEMONTID:0001326) Nicotinamides (CHEMONTID:0002253) +0402_00403 C8H9NO4 2.5436436 CC1=NC=C(C(=C1O)C(=O)O)CO InChI=1S/C8H9NO4/c1-4-7(11)6(8(12)13)5(3-10)2-9-4/h2,10-11H,3H2,1H3,(H,12,13) HXACOUQIXZGNBF-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Pyridines and derivatives (CHEMONTID:0000089) Pyridinecarboxylic acids and derivatives (CHEMONTID:0001322) Pyridinecarboxylic acids (CHEMONTID:0002414) NA (NA) +0402_00404 C10H7NO3 2.5692388 C1=CC=C2C(=C1)C(=O)C=C(N2)C(=O)O InChI=1S/C10H7NO3/c12-9-5-8(10(13)14)11-7-4-2-1-3-6(7)9/h1-5H,(H,11,12)(H,13,14) HCZHHEIFKROPDY-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Quinolines and derivatives (CHEMONTID:0001253) Quinoline carboxylic acids (CHEMONTID:0002552) NA (NA) NA (NA) +0402_00405 C9H13NO2 2.5731336 COC1=C(C=CC(=C1)CCN)O InChI=1S/C9H13NO2/c1-12-9-6-7(4-5-10)2-3-8(9)11/h2-3,6,11H,4-5,10H2,1H3 DIVQKHQLANKJQO-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Phenols (CHEMONTID:0000134) Methoxyphenols (CHEMONTID:0000190) NA (NA) NA (NA) +0402_00406 C8H9NO2 2.5765594 CC(=O)NC1=CC=C(C=C1)O InChI=1S/C8H9NO2/c1-6(10)9-7-2-4-8(11)5-3-7/h2-5,11H,1H3,(H,9,10) RZVAJINKPMORJF-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Phenols (CHEMONTID:0000134) 1-hydroxy-2-unsubstituted benzenoids (CHEMONTID:0004646) NA (NA) NA (NA) +0402_00407 C9H10N2O4 2.5783919 C1=CC(=CC=C1CC(C(=O)O)N)[N+](=O)[O-] InChI=1S/C9H10N2O4/c10-8(9(12)13)5-6-1-3-7(4-2-6)11(14)15/h1-4,8H,5,10H2,(H,12,13) GTVVZTAFGPQSPC-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0402_00408 C8H7NO4S 2.586181 C1=CC=C2C(=C1)C(=CN2)OS(=O)(=O)O InChI=1S/C8H7NO4S/c10-14(11,12)13-8-5-9-7-4-2-1-3-6(7)8/h1-5,9H,(H,10,11,12) BXFFHSIDQOFMLE-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Organic sulfuric acids and derivatives (CHEMONTID:0000403) Arylsulfates (CHEMONTID:0004258) NA (NA) NA (NA) +0402_00409 C11H11NO3 2.5894572 C1=CC=C2C(=C1)C(=CN2)CC(C(=O)O)O InChI=1S/C11H11NO3/c13-10(11(14)15)5-7-6-12-9-4-2-1-3-8(7)9/h1-4,6,10,12-13H,5H2,(H,14,15) XGILAAMKEQUXLS-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Indoles and derivatives (CHEMONTID:0000211) Indolyl carboxylic acids and derivatives (CHEMONTID:0001290) NA (NA) NA (NA) +0402_00410 C11H12N2O2 2.6629462 C1=CC=C2C(=C1)C(=CN2)CC(C(=O)O)N InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15) QIVBCDIJIAJPQS-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Indoles and derivatives (CHEMONTID:0000211) Indolyl carboxylic acids and derivatives (CHEMONTID:0001290) NA (NA) NA (NA) +0402_00411 C10H12O4 2.664316 COC1=C(C=C(C=C1)CC(=O)O)OC InChI=1S/C10H12O4/c1-13-8-4-3-7(6-10(11)12)5-9(8)14-2/h3-5H,6H2,1-2H3,(H,11,12) WUAXWQRULBZETB-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Methoxybenzenes (CHEMONTID:0004113) Dimethoxybenzenes (CHEMONTID:0004111) NA (NA) +0402_00412 C10H18N2O3 2.668773 CC1C(NC(=O)N1)CCCCCC(=O)O InChI=1S/C10H18N2O3/c1-7-8(12-10(15)11-7)5-3-2-4-6-9(13)14/h7-8H,2-6H2,1H3,(H,13,14)(H2,11,12,15) AUTOLBMXDDTRRT-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Azoles (CHEMONTID:0000436) Imidazoles (CHEMONTID:0000078) Substituted imidazoles (CHEMONTID:0002310) Imidazolyl carboxylic acids and derivatives (CHEMONTID:0001227) +0402_00413 C7H8O3S 2.6696273 CC1=CC=C(C=C1)S(=O)(=O)O InChI=1S/C7H8O3S/c1-6-2-4-7(5-3-6)11(8,9)10/h2-5H,1H3,(H,8,9,10) JOXIMZWYDAKGHI-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Benzenesulfonic acids and derivatives (CHEMONTID:0000032) p-Methylbenzenesulfonates (CHEMONTID:0003278) NA (NA) +0402_00414 C7H8N4O2 2.6794099 CN1C=NC2=C1C(=O)N(C(=O)N2)C InChI=1S/C7H8N4O2/c1-10-3-8-5-4(10)6(12)11(2)7(13)9-5/h3H,1-2H3,(H,9,13) QUNWUDVFRNGTCO-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Imidazopyrimidines (CHEMONTID:0001797) Purines and purine derivatives (CHEMONTID:0000245) Xanthines (CHEMONTID:0000247) NA (NA) +0402_00415 C5H10N2O3 2.6798728 CC(C(=O)NCC(=O)[O-])[NH3+] InChI=1S/C5H10N2O3/c1-3(6)5(10)7-2-4(8)9/h3H,2,6H2,1H3,(H,7,10)(H,8,9) CXISPYVYMQWFLE-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Peptides (CHEMONTID:0000348) Dipeptides (CHEMONTID:0004830) +0402_00416 C11H12N2O2 2.6850783 C1=CC=C2C(=C1)C(=CN2)CC(C(=O)O)N InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15) QIVBCDIJIAJPQS-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Indoles and derivatives (CHEMONTID:0000211) Indolyl carboxylic acids and derivatives (CHEMONTID:0001290) NA (NA) NA (NA) +0402_00417 C13H16N2O4 2.6867847 C1=CC=C(C=C1)CC(=O)NC(CCC(=O)N)C(=O)O InChI=1S/C13H16N2O4/c14-11(16)7-6-10(13(18)19)15-12(17)8-9-4-2-1-3-5-9/h1-5,10H,6-8H2,(H2,14,16)(H,15,17)(H,18,19) JFLIEFSWGNOPJJ-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0402_00418 C10H11NO3 2.6879478 C1=CC=C(C=C1)CC(=O)NCC(=O)O InChI=1S/C10H11NO3/c12-9(11-7-10(13)14)6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,11,12)(H,13,14) UTYVDVLMYQPLQB-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0402_00419 C11H11NO3 2.7183304 COC1=CC2=C(C=C1)NC=C2CC(=O)O InChI=1S/C11H11NO3/c1-15-8-2-3-10-9(5-8)7(6-12-10)4-11(13)14/h2-3,5-6,12H,4H2,1H3,(H,13,14) COCNDHOPIHDTHK-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Indoles and derivatives (CHEMONTID:0000211) Indolyl carboxylic acids and derivatives (CHEMONTID:0001290) Indole-3-acetic acid derivatives (CHEMONTID:0001252) NA (NA) +0402_00420 C8H15NO3 2.7340651 CC(C)CC(C(=O)O)NC(=O)C InChI=1S/C8H15NO3/c1-5(2)4-7(8(11)12)9-6(3)10/h5,7H,4H2,1-3H3,(H,9,10)(H,11,12) WXNXCEHXYPACJF-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0402_00421 C10H11NO3 2.7358929 CC1=CC=CC=C1C(=O)NCC(=O)O InChI=1S/C10H11NO3/c1-7-4-2-3-5-8(7)10(14)11-6-9(12)13/h2-5H,6H2,1H3,(H,11,14)(H,12,13) YOEBAVRJHRCKRE-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Benzoic acids and derivatives (CHEMONTID:0000176) Benzamides (CHEMONTID:0000178) Hippuric acids and derivatives (CHEMONTID:0000179) +0402_00422 C7H8N4O2 2.7545665 CN1C2=C(C(=O)N(C1=O)C)NC=N2 InChI=1S/C7H8N4O2/c1-10-5-4(8-3-9-5)6(12)11(2)7(10)13/h3H,1-2H3,(H,8,9) ZFXYFBGIUFBOJW-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Imidazopyrimidines (CHEMONTID:0001797) Purines and purine derivatives (CHEMONTID:0000245) Xanthines (CHEMONTID:0000247) NA (NA) +0402_00423 C13H16O7 2.7705986 CC1=CC=C(C=C1)OC2C(C(C(C(O2)C(=O)O)O)O)O InChI=1S/C13H16O7/c1-6-2-4-7(5-3-6)19-13-10(16)8(14)9(15)11(20-13)12(17)18/h2-5,8-11,13-16H,1H3,(H,17,18) JPAUCQAJHLSMQW-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbohydrates and carbohydrate conjugates (CHEMONTID:0000011) Glycosyl compounds (CHEMONTID:0002105) Phenolic glycosides (CHEMONTID:0004165) +0402_00424 C9H10O2 2.7758727 CC(=O)OCC1=CC=CC=C1 InChI=1S/C9H10O2/c1-8(10)11-7-9-5-3-2-4-6-9/h2-6H,7H2,1H3 QUKGYYKBILRGFE-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Benzyloxycarbonyls (CHEMONTID:0001097) NA (NA) NA (NA) +0402_00425 C15H14O6 2.8175248 C1C(C(OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)O InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2 PFTAWBLQPZVEMU-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Flavonoids (CHEMONTID:0000334) Flavans (CHEMONTID:0000337) Flavan-3-ols (CHEMONTID:0003012) Catechins (CHEMONTID:0001584) +0402_00426 C8H8O4 2.8445774 COC1=CC(=C(C=C1)O)C(=O)O InChI=1S/C8H8O4/c1-12-5-2-3-7(9)6(4-5)8(10)11/h2-4,9H,1H3,(H,10,11) IZZIWIAOVZOBLF-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Benzoic acids and derivatives (CHEMONTID:0000176) Methoxybenzoic acids and derivatives (CHEMONTID:0002344) M-methoxybenzoic acids and derivatives (CHEMONTID:0002347) +0402_00427 C13H18O7 2.8894964 C1=CC=C(C(=C1)CO)OC2C(C(C(C(O2)CO)O)O)O InChI=1S/C13H18O7/c14-5-7-3-1-2-4-8(7)19-13-12(18)11(17)10(16)9(6-15)20-13/h1-4,9-18H,5-6H2 NGFMICBWJRZIBI-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbohydrates and carbohydrate conjugates (CHEMONTID:0000011) Glycosyl compounds (CHEMONTID:0002105) Phenolic glycosides (CHEMONTID:0004165) +0402_00428 C7H6O4 2.8979808 C1=CC(=C(C(=C1)O)C(=O)O)O InChI=1S/C7H6O4/c8-4-2-1-3-5(9)6(4)7(10)11/h1-3,8-9H,(H,10,11) AKEUNCKRJATALU-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Benzoic acids and derivatives (CHEMONTID:0000176) Hydroxybenzoic acid derivatives (CHEMONTID:0001248) Salicylic acid and derivatives (CHEMONTID:0000487) +0402_00429 C7H8O4S 2.9006896 CC1=CC=C(C=C1)OS(=O)(=O)O InChI=1S/C7H8O4S/c1-6-2-4-7(5-3-6)11-12(8,9)10/h2-5H,1H3,(H,8,9,10) WGNAKZGUSRVWRH-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Organic sulfuric acids and derivatives (CHEMONTID:0000403) Arylsulfates (CHEMONTID:0004258) Phenylsulfates (CHEMONTID:0002626) NA (NA) +0402_00430 C7H8O2 2.9268666 C1=CC(=CC(=C1)O)CO InChI=1S/C7H8O2/c8-5-6-2-1-3-7(9)4-6/h1-4,8-9H,5H2 OKVJCVWFVRATSG-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Benzyl alcohols (CHEMONTID:0000033) NA (NA) NA (NA) +0402_00431 C9H10O3 2.9328406 C1=CC=C(C(=C1)CCC(=O)O)O InChI=1S/C9H10O3/c10-8-4-2-1-3-7(8)5-6-9(11)12/h1-4,10H,5-6H2,(H,11,12) CJBDUOMQLFKVQC-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Phenylpropanoic acids (CHEMONTID:0002551) NA (NA) NA (NA) NA (NA) +0402_00432 C6H6O2 2.933149 C1=CC=C(C(=C1)O)O InChI=1S/C6H6O2/c7-5-3-1-2-4-6(5)8/h1-4,7-8H YCIMNLLNPGFGHC-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Phenols (CHEMONTID:0000134) Benzenediols (CHEMONTID:0001286) Catechols (CHEMONTID:0000135) NA (NA) +0402_00433 C26H42N7O17P3S 2.9499589 CC(=CC(=O)SCCNC(=O)CCNC(=O)C(C(C)(C)COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O)C InChI=1S/C26H42N7O17P3S/c1-14(2)9-17(35)54-8-7-28-16(34)5-6-29-24(38)21(37)26(3,4)11-47-53(44,45)50-52(42,43)46-10-15-20(49-51(39,40)41)19(36)25(48-15)33-13-32-18-22(27)30-12-31-23(18)33/h9,12-13,15,19-21,25,36-37H,5-8,10-11H2,1-4H3,(H,28,34)(H,29,38)(H,42,43)(H,44,45)(H2,27,30,31)(H2,39,40,41) BXIPALATIYNHJN-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Fatty Acyls (CHEMONTID:0003909) Fatty acyl thioesters (CHEMONTID:0003327) Acyl CoAs (CHEMONTID:0001090) NA (NA) +0402_00434 C21H31N3O5 2.9562485 C1CC(N(C1)C(=O)C(CCCCN)NC(CCC2=CC=CC=C2)C(=O)O)C(=O)O InChI=1S/C21H31N3O5/c22-13-5-4-9-16(19(25)24-14-6-10-18(24)21(28)29)23-17(20(26)27)12-11-15-7-2-1-3-8-15/h1-3,7-8,16-18,23H,4-6,9-14,22H2,(H,26,27)(H,28,29) RLAWWYSOJDYHDC-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Peptides (CHEMONTID:0000348) Dipeptides (CHEMONTID:0004830) +0402_00435 C8H7NO 2.9779068 C1=CC2=C(C=CN2)C=C1O InChI=1S/C8H7NO/c10-7-1-2-8-6(5-7)3-4-9-8/h1-5,9-10H LMIQERWZRIFWNZ-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Indoles and derivatives (CHEMONTID:0000211) Hydroxyindoles (CHEMONTID:0004162) NA (NA) NA (NA) +0402_00436 C11H13NO3 2.9873136 CC(=O)NC(CC1=CC=CC=C1)C(=O)O InChI=1S/C11H13NO3/c1-8(13)12-10(11(14)15)7-9-5-3-2-4-6-9/h2-6,10H,7H2,1H3,(H,12,13)(H,14,15) CBQJSKKFNMDLON-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0402_00437 C11H9NO3 2.9982736 C1=CC=C2C(=C1)C(=CN2)CC(=O)C(=O)O InChI=1S/C11H9NO3/c13-10(11(14)15)5-7-6-12-9-4-2-1-3-8(7)9/h1-4,6,12H,5H2,(H,14,15) RSTKLPZEZYGQPY-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Indoles and derivatives (CHEMONTID:0000211) Indolyl carboxylic acids and derivatives (CHEMONTID:0001290) NA (NA) NA (NA) +0402_00438 C13H14N2O3 3.0142467 CC(=O)NC(CC1=CNC2=CC=CC=C21)C(=O)O InChI=1S/C13H14N2O3/c1-8(16)15-12(13(17)18)6-9-7-14-11-5-3-2-4-10(9)11/h2-5,7,12,14H,6H2,1H3,(H,15,16)(H,17,18) DZTHIGRZJZPRDV-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0402_00439 C11H15N5O4 3.0184475 CN1C=NC2=C(C1=N)N=CN2C3C(C(C(O3)CO)O)O InChI=1S/C11H15N5O4/c1-15-3-14-10-6(9(15)12)13-4-16(10)11-8(19)7(18)5(2-17)20-11/h3-5,7-8,11-12,17-19H,2H2,1H3 GFYLSDSUCHVORB-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Nucleosides, nucleotides, and analogues (CHEMONTID:0000289) Purine nucleosides (CHEMONTID:0000479) NA (NA) NA (NA) NA (NA) +0402_00440 C8H9NO 3.0378842 C1CC2=C(C=CN2)C(=O)C1 InChI=1S/C8H9NO/c10-8-3-1-2-7-6(8)4-5-9-7/h4-5,9H,1-3H2 KASJZXHXXNEULX-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Indoles and derivatives (CHEMONTID:0000211) NA (NA) NA (NA) NA (NA) +0402_00441 C13H14N2O3 3.0529196 CC(=O)NC(CC1=CNC2=CC=CC=C21)C(=O)O InChI=1S/C13H14N2O3/c1-8(16)15-12(13(17)18)6-9-7-14-11-5-3-2-4-10(9)11/h2-5,7,12,14H,6H2,1H3,(H,15,16)(H,17,18) DZTHIGRZJZPRDV-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0402_00442 C8H8O3 3.0535651 CC(=O)C1=C(C=C(C=C1)O)O InChI=1S/C8H8O3/c1-5(9)7-3-2-6(10)4-8(7)11/h2-4,10-11H,1H3 SULYEHHGGXARJS-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbonyl compounds (CHEMONTID:0001831) Ketones (CHEMONTID:0000118) Aryl ketones (CHEMONTID:0003670) +0402_00443 C8H8O3 3.0583532 CC(=O)OC1=CC=CC(=C1)O InChI=1S/C8H8O3/c1-6(9)11-8-4-2-3-7(10)5-8/h2-5,10H,1H3 ZZPKZRHERLGEKA-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Phenol esters (CHEMONTID:0002319) NA (NA) NA (NA) NA (NA) +0402_00444 C6H12O2 3.0600355 CC(C)CCC(=O)O InChI=1S/C6H12O2/c1-5(2)3-4-6(7)8/h5H,3-4H2,1-2H3,(H,7,8) FGKJLKRYENPLQH-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Fatty Acyls (CHEMONTID:0003909) Fatty acids and conjugates (CHEMONTID:0000262) Branched fatty acids (CHEMONTID:0000338) Methyl-branched fatty acids (CHEMONTID:0003544) +0402_00445 C8H15N7O2S3 3.0672954 C1=C(N=C(S1)N=C(N)N)CSCCC(=NS(=O)(=O)N)N InChI=1S/C8H15N7O2S3/c9-6(15-20(12,16)17)1-2-18-3-5-4-19-8(13-5)14-7(10)11/h4H,1-3H2,(H2,9,15)(H2,12,16,17)(H4,10,11,13,14) XUFQPHANEAPEMJ-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Azoles (CHEMONTID:0000436) Thiazoles (CHEMONTID:0000095) 2,4-disubstituted thiazoles (CHEMONTID:0002634) NA (NA) +0402_00446 C10H7NO2 3.0684201 C1=CC=C2C(=C1)C=CC(=N2)C(=O)O InChI=1S/C10H7NO2/c12-10(13)9-6-5-7-3-1-2-4-8(7)11-9/h1-6H,(H,12,13) LOAUVZALPPNFOQ-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Quinolines and derivatives (CHEMONTID:0001253) Quinoline carboxylic acids (CHEMONTID:0002552) NA (NA) NA (NA) +0402_00447 C8H11NO 3.0737389 C1=CC=C(C=C1)C(CN)O InChI=1S/C8H11NO/c9-6-8(10)7-4-2-1-3-5-7/h1-5,8,10H,6,9H2 ULSIYEODSMZIPX-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic nitrogen compounds (CHEMONTID:0004707) Organonitrogen compounds (CHEMONTID:0000278) Amines (CHEMONTID:0002449) Aralkylamines (CHEMONTID:0003899) NA (NA) +0402_00448 C12H14N2O2 3.0895318 CC(=O)NCCC1=CNC2=C1C=C(C=C2)O InChI=1S/C12H14N2O2/c1-8(15)13-5-4-9-7-14-12-3-2-10(16)6-11(9)12/h2-3,6-7,14,16H,4-5H2,1H3,(H,13,15) MVAWJSIDNICKHF-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Indoles and derivatives (CHEMONTID:0000211) Hydroxyindoles (CHEMONTID:0004162) NA (NA) NA (NA) +0402_00449 C7H7NO2 3.1242349 C1=CC=C(C(=C1)C(=O)N)O InChI=1S/C7H7NO2/c8-7(10)5-3-1-2-4-6(5)9/h1-4,9H,(H2,8,10) SKZKKFZAGNVIMN-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Phenols (CHEMONTID:0000134) 1-hydroxy-4-unsubstituted benzenoids (CHEMONTID:0004647) NA (NA) NA (NA) +0402_00450 C11H11NO2 3.1278963 C1=CC=C2C(=C1)C(=CN2)CCC(=O)O InChI=1S/C11H11NO2/c13-11(14)6-5-8-7-12-10-4-2-1-3-9(8)10/h1-4,7,12H,5-6H2,(H,13,14) GOLXRNDWAUTYKT-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Indoles and derivatives (CHEMONTID:0000211) Indolyl carboxylic acids and derivatives (CHEMONTID:0001290) NA (NA) NA (NA) +0402_00451 C18H16O8 3.1404403 C1=CC(=C(C=C1CC(C(=O)O)OC(=O)C=CC2=CC(=C(C=C2)O)O)O)O InChI=1S/C18H16O8/c19-12-4-1-10(7-14(12)21)3-6-17(23)26-16(18(24)25)9-11-2-5-13(20)15(22)8-11/h1-8,16,19-22H,9H2,(H,24,25) DOUMFZQKYFQNTF-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Cinnamic acids and derivatives (CHEMONTID:0000476) Hydroxycinnamic acids and derivatives (CHEMONTID:0001391) Coumaric acids and derivatives (CHEMONTID:0000059) NA (NA) +0402_00452 C9H8O2 3.170678 C1=CC=C(C=C1)C=CC(=O)O InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11) WBYWAXJHAXSJNI-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Cinnamic acids and derivatives (CHEMONTID:0000476) Cinnamic acids (CHEMONTID:0002504) NA (NA) NA (NA) +0402_00453 C13H14N2O3 3.242944 CC(C(=O)O)NC(=O)CC1=CNC2=CC=CC=C21 InChI=1S/C13H14N2O3/c1-8(13(17)18)15-12(16)6-9-7-14-11-5-3-2-4-10(9)11/h2-5,7-8,14H,6H2,1H3,(H,15,16)(H,17,18) FBDCJLXTUCMFLF-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0402_00454 C9H8O2 3.2433658 C1=CC=C(C=C1)C=CC(=O)O InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11) WBYWAXJHAXSJNI-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Cinnamic acids and derivatives (CHEMONTID:0000476) Cinnamic acids (CHEMONTID:0002504) NA (NA) NA (NA) +0402_00455 C15H14O6 3.2753522 C1C(C(OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)O InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2 PFTAWBLQPZVEMU-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Flavonoids (CHEMONTID:0000334) Flavans (CHEMONTID:0000337) Flavan-3-ols (CHEMONTID:0003012) Catechins (CHEMONTID:0001584) +0402_00456 C6H6N4S 3.2836359 CSC1=NC=NC2=C1NC=N2 InChI=1S/C6H6N4S/c1-11-6-4-5(8-2-7-4)9-3-10-6/h2-3H,1H3,(H,7,8,9,10) UIJIQXGRFSPYQW-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Imidazopyrimidines (CHEMONTID:0001797) Purines and purine derivatives (CHEMONTID:0000245) 6-thiopurines (CHEMONTID:0003453) NA (NA) +0402_00457 C8H15NO3 3.2929056 CCCCCC(=O)NCC(=O)O InChI=1S/C8H15NO3/c1-2-3-4-5-7(10)9-6-8(11)12/h2-6H2,1H3,(H,9,10)(H,11,12) UPCKIPHSXMXJOX-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0402_00458 C15H10O8 3.305145 C1=C(C=C(C(=C1O)O)O)C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O InChI=1S/C15H10O8/c16-6-3-7(17)11-10(4-6)23-15(14(22)13(11)21)5-1-8(18)12(20)9(19)2-5/h1-4,16-20,22H IKMDFBPHZNJCSN-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Flavonoids (CHEMONTID:0000334) Flavones (CHEMONTID:0001615) Flavonols (CHEMONTID:0001136) NA (NA) +0402_00459 C11H13NO3 3.3164273 C1=CC=C(C=C1)CCC(=O)NCC(=O)O InChI=1S/C11H13NO3/c13-10(12-8-11(14)15)7-6-9-4-2-1-3-5-9/h1-5H,6-8H2,(H,12,13)(H,14,15) YEIQSAXUPKPPBN-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0402_00460 C13H21NO3 3.3802737 CC(C)(C)NCC(C1=CC(=C(C=C1)O)CO)O InChI=1S/C13H21NO3/c1-13(2,3)14-7-12(17)9-4-5-11(16)10(6-9)8-15/h4-6,12,14-17H,7-8H2,1-3H3 NDAUXUAQIAJITI-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Benzyl alcohols (CHEMONTID:0000033) NA (NA) NA (NA) +0402_00461 C8H8O3 3.4384072 CC1=C(C(=CC=C1)C(=O)O)O InChI=1S/C8H8O3/c1-5-3-2-4-6(7(5)9)8(10)11/h2-4,9H,1H3,(H,10,11) WHSXTWFYRGOBGO-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Benzoic acids and derivatives (CHEMONTID:0000176) Hydroxybenzoic acid derivatives (CHEMONTID:0001248) Salicylic acid and derivatives (CHEMONTID:0000487) +0402_00462 C7H11NO2 3.4442896 CCC1(CC(=O)NC1=O)C InChI=1S/C7H11NO2/c1-3-7(2)4-5(9)8-6(7)10/h3-4H2,1-2H3,(H,8,9,10) HAPOVYFOVVWLRS-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Pyrrolidines (CHEMONTID:0000218) Pyrrolidones (CHEMONTID:0001158) Pyrrolidine-2-ones (CHEMONTID:0003031) NA (NA) +0402_00463 C11H13N3O 3.4644049 C1=CC=C2C(=C1)C(=CN2)CC(C(=O)N)N InChI=1S/C11H13N3O/c12-9(11(13)15)5-7-6-14-10-4-2-1-3-8(7)10/h1-4,6,9,14H,5,12H2,(H2,13,15) JLSKPBDKNIXMBS-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Indoles and derivatives (CHEMONTID:0000211) Tryptamines and derivatives (CHEMONTID:0000183) NA (NA) NA (NA) +0402_00464 C11H11NO3 3.4890461 C1=CC=C(C=C1)C=CC(=O)NCC(=O)O InChI=1S/C11H11NO3/c13-10(12-8-11(14)15)7-6-9-4-2-1-3-5-9/h1-7H,8H2,(H,12,13)(H,14,15) YAADMLWHGMUGQL-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0402_00465 C21H24O10 3.4999235 C1=CC(=CC=C1CCC(=O)C2=C(C=C(C=C2OC3C(C(C(C(O3)CO)O)O)O)O)O)O InChI=1S/C21H24O10/c22-9-16-18(27)19(28)20(29)21(31-16)30-15-8-12(24)7-14(26)17(15)13(25)6-3-10-1-4-11(23)5-2-10/h1-2,4-5,7-8,16,18-24,26-29H,3,6,9H2 IOUVKUPGCMBWBT-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Flavonoids (CHEMONTID:0000334) Flavonoid glycosides (CHEMONTID:0001111) Flavonoid O-glycosides (CHEMONTID:0001583) NA (NA) +0402_00466 C11H15N5O3S 3.506944 CSCC1C(C(C(O1)N2C=NC3=C(N=CN=C32)N)O)O InChI=1S/C11H15N5O3S/c1-20-2-5-7(17)8(18)11(19-5)16-4-15-6-9(12)13-3-14-10(6)16/h3-5,7-8,11,17-18H,2H2,1H3,(H2,12,13,14) WUUGFSXJNOTRMR-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Nucleosides, nucleotides, and analogues (CHEMONTID:0000289) 5'-deoxyribonucleosides (CHEMONTID:0004502) 5'-deoxy-5'-thionucleosides (CHEMONTID:0004503) NA (NA) NA (NA) +0402_00467 C8H8O3 3.5359068 CC1=C(C=CC(=C1)C(=O)O)O InChI=1S/C8H8O3/c1-5-4-6(8(10)11)2-3-7(5)9/h2-4,9H,1H3,(H,10,11) LTFHNKUKQYVHDX-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Benzoic acids and derivatives (CHEMONTID:0000176) Hydroxybenzoic acid derivatives (CHEMONTID:0001248) NA (NA) +0402_00468 C7H6O2 3.5493326 C1=CC(=CC(=C1)O)C=O InChI=1S/C7H6O2/c8-5-6-2-1-3-7(9)4-6/h1-5,9H IAVREABSGIHHMO-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbonyl compounds (CHEMONTID:0001831) Aldehydes (CHEMONTID:0000124) Aryl-aldehydes (CHEMONTID:0003213) +0402_00469 C14H22N2O3 3.5666093 CC(C)NCC(COC1=CC=C(C=C1)CC(=O)N)O InChI=1S/C14H22N2O3/c1-10(2)16-8-12(17)9-19-13-5-3-11(4-6-13)7-14(15)18/h3-6,10,12,16-17H,7-9H2,1-2H3,(H2,15,18) METKIMKYRPQLGS-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Phenylacetamides (CHEMONTID:0002363) NA (NA) NA (NA) +0402_00470 C17H20N4O6 3.6104334 CC1=CC2=C(C=C1C)N(C3=NC(=O)NC(=O)C3=N2)CC(C(C(CO)O)O)O InChI=1S/C17H20N4O6/c1-7-3-9-10(4-8(7)2)21(5-11(23)14(25)12(24)6-22)15-13(18-9)16(26)20-17(27)19-15/h3-4,11-12,14,22-25H,5-6H2,1-2H3,(H,20,26,27) AUNGANRZJHBGPY-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Pteridines and derivatives (CHEMONTID:0000109) Alloxazines and isoalloxazines (CHEMONTID:0000384) Flavins (CHEMONTID:0001249) NA (NA) +0402_00471 C10H10N2O 3.625497 C1=CC=C2C(=C1)C(=CN2)CC(=O)N InChI=1S/C10H10N2O/c11-10(13)5-7-6-12-9-4-2-1-3-8(7)9/h1-4,6,12H,5H2,(H2,11,13) ZOAMBXDOGPRZLP-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Indoles and derivatives (CHEMONTID:0000211) Indoles (CHEMONTID:0002497) 3-alkylindoles (CHEMONTID:0004196) NA (NA) +0402_00472 C10H16N6S 3.6312913 CC1=C(N=CN1)CSCCNC(=NC)NC#N InChI=1S/C10H16N6S/c1-8-9(16-7-15-8)5-17-4-3-13-10(12-2)14-6-11/h7H,3-5H2,1-2H3,(H,15,16)(H2,12,13,14) AQIXAKUUQRKLND-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Azoles (CHEMONTID:0000436) Imidazoles (CHEMONTID:0000078) NA (NA) NA (NA) +0402_00473 C36H38N4O8 3.6352878 CC1=C(C2=CC3=C(C(=C(N3)C=C4C(=C(C(=N4)C=C5C(=C(C(=N5)C=C1N2)C)CCC(=O)O)C)CCC(=O)O)C)CCC(=O)O)CCC(=O)O InChI=1S/C36H38N4O8/c1-17-21(5-9-33(41)42)29-14-27-19(3)22(6-10-34(43)44)30(39-27)15-28-20(4)24(8-12-36(47)48)32(40-28)16-31-23(7-11-35(45)46)18(2)26(38-31)13-25(17)37-29/h13-16,38,40H,5-12H2,1-4H3,(H,41,42)(H,43,44)(H,45,46)(H,47,48) XNBNKCLBGTWWSD-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Tetrapyrroles and derivatives (CHEMONTID:0001455) Porphyrins (CHEMONTID:0000212) NA (NA) NA (NA) +0402_00474 C11H14N2O 3.6406063 COC1=CC2=C(C=C1)NC=C2CCN InChI=1S/C11H14N2O/c1-14-9-2-3-11-10(6-9)8(4-5-12)7-13-11/h2-3,6-7,13H,4-5,12H2,1H3 JTEJPPKMYBDEMY-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Indoles and derivatives (CHEMONTID:0000211) Tryptamines and derivatives (CHEMONTID:0000183) NA (NA) NA (NA) +0402_00475 C12H13NO2 3.659862 C1=CC=C2C(=C1)C(=CN2)CCCC(=O)O InChI=1S/C12H13NO2/c14-12(15)7-3-4-9-8-13-11-6-2-1-5-10(9)11/h1-2,5-6,8,13H,3-4,7H2,(H,14,15) JTEDVYBZBROSJT-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Indoles and derivatives (CHEMONTID:0000211) Indoles (CHEMONTID:0002497) 3-alkylindoles (CHEMONTID:0004196) NA (NA) +0402_00476 C14H18N2O5 3.6659742 COC(=O)C(CC1=CC=CC=C1)NC(=O)C(CC(=O)O)N InChI=1S/C14H18N2O5/c1-21-14(20)11(7-9-5-3-2-4-6-9)16-13(19)10(15)8-12(17)18/h2-6,10-11H,7-8,15H2,1H3,(H,16,19)(H,17,18) IAOZJIPTCAWIRG-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Peptides (CHEMONTID:0000348) NA (NA) +0402_00477 C10H12N2 3.6738232 C1=CC=C2C(=C1)C(=CN2)CCN InChI=1S/C10H12N2/c11-6-5-8-7-12-10-4-2-1-3-9(8)10/h1-4,7,12H,5-6,11H2 APJYDQYYACXCRM-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Indoles and derivatives (CHEMONTID:0000211) Tryptamines and derivatives (CHEMONTID:0000183) NA (NA) NA (NA) +0402_00478 C16H19N3O4S 3.7229239 CC1(C(N2C(S1)C(C2=O)NC(=O)C(C3=CC=CC=C3)N)C(=O)O)C InChI=1S/C16H19N3O4S/c1-16(2)11(15(22)23)19-13(21)10(14(19)24-16)18-12(20)9(17)8-6-4-3-5-7-8/h3-7,9-11,14H,17H2,1-2H3,(H,18,20)(H,22,23) AVKUERGKIZMTKX-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0402_00479 C10H12O2 3.7409722 CCC(C1=CC=CC=C1)C(=O)O InChI=1S/C10H12O2/c1-2-9(10(11)12)8-6-4-3-5-7-8/h3-7,9H,2H2,1H3,(H,11,12) OFJWFSNDPCAWDK-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Phenylpropanes (CHEMONTID:0002811) NA (NA) NA (NA) +0402_00480 C8H9NO 3.7875753 C1=CC=C(C=C1)CNC=O InChI=1S/C8H9NO/c10-7-9-6-8-4-2-1-3-5-8/h1-5,7H,6H2,(H,9,10) IIBOGKHTXBPGEI-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) NA (NA) NA (NA) NA (NA) +0402_00481 C13H21N3O 3.8069374 CCN(CC)CCNC(=O)C1=CC=C(C=C1)N InChI=1S/C13H21N3O/c1-3-16(4-2)10-9-15-13(17)11-5-7-12(14)8-6-11/h5-8H,3-4,9-10,14H2,1-2H3,(H,15,17) REQCZEXYDRLIBE-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Benzoic acids and derivatives (CHEMONTID:0000176) Aminobenzoic acids and derivatives (CHEMONTID:0000281) Aminobenzamides (CHEMONTID:0001917) +0402_00482 C11H14N2 3.839554 CNCCC1=CNC2=CC=CC=C21 InChI=1S/C11H14N2/c1-12-7-6-9-8-13-11-5-3-2-4-10(9)11/h2-5,8,12-13H,6-7H2,1H3 NCIKQJBVUNUXLW-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Indoles and derivatives (CHEMONTID:0000211) Tryptamines and derivatives (CHEMONTID:0000183) NA (NA) NA (NA) +0402_00483 C12H21N5O2S2 3.8553705 CNC(=C[N+](=O)[O-])NCCSCC1=CSC(=N1)CN(C)C InChI=1S/C12H21N5O2S2/c1-13-11(6-17(18)19)14-4-5-20-8-10-9-21-12(15-10)7-16(2)3/h6,9,13-14H,4-5,7-8H2,1-3H3 SGXXNSQHWDMGGP-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Azoles (CHEMONTID:0000436) Thiazoles (CHEMONTID:0000095) 2,4-disubstituted thiazoles (CHEMONTID:0002634) NA (NA) +0402_00484 C10H12O2 3.8565462 C1=CC=C(C=C1)CCCC(=O)O InChI=1S/C10H12O2/c11-10(12)8-4-7-9-5-2-1-3-6-9/h1-3,5-6H,4,7-8H2,(H,11,12) OBKXEAXTFZPCHS-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) NA (NA) NA (NA) NA (NA) +0402_00485 C7H8O2 3.8678033 CC1=CC(=C(C=C1)O)O InChI=1S/C7H8O2/c1-5-2-3-6(8)7(9)4-5/h2-4,8-9H,1H3 ZBCATMYQYDCTIZ-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Phenols (CHEMONTID:0000134) Benzenediols (CHEMONTID:0001286) Catechols (CHEMONTID:0000135) NA (NA) +0402_00486 C10H15NO 3.8911779 CN(C)CCC1=CC=C(C=C1)O InChI=1S/C10H15NO/c1-11(2)8-7-9-3-5-10(12)6-4-9/h3-6,12H,7-8H2,1-2H3 KUBCEEMXQZUPDQ-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Phenethylamines (CHEMONTID:0000186) NA (NA) NA (NA) +0402_00487 C8H14O2S2 3.9535408 C1CSSC1CCCCC(=O)O InChI=1S/C8H14O2S2/c9-8(10)4-2-1-3-7-5-6-11-12-7/h7H,1-6H2,(H,9,10) AGBQKNBQESQNJD-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Dithiolanes (CHEMONTID:0000484) Lipoic acids and derivatives (CHEMONTID:0001116) NA (NA) NA (NA) +0402_00488 C10H20O3 3.9601638 C(CCCCC(=O)O)CCCCO InChI=1S/C10H20O3/c11-9-7-5-3-1-2-4-6-8-10(12)13/h11H,1-9H2,(H,12,13) YJCJVMMDTBEITC-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Hydroxy acids and derivatives (CHEMONTID:0000472) Medium-chain hydroxy acids and derivatives (CHEMONTID:0000299) NA (NA) NA (NA) +0402_00489 C11H17NO3 3.9859572 CC(C(C1=C(C=CC(=C1)OC)OC)O)N InChI=1S/C11H17NO3/c1-7(12)11(13)9-6-8(14-2)4-5-10(9)15-3/h4-7,11,13H,12H2,1-3H3 WJAJPNHVVFWKKL-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Methoxybenzenes (CHEMONTID:0004113) Dimethoxybenzenes (CHEMONTID:0004111) NA (NA) +0402_00490 C7H8O2 4.0049452 CC1=C(C(=CC=C1)O)O InChI=1S/C7H8O2/c1-5-3-2-4-6(8)7(5)9/h2-4,8-9H,1H3 PGSWEKYNAOWQDF-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Phenols (CHEMONTID:0000134) Benzenediols (CHEMONTID:0001286) Catechols (CHEMONTID:0000135) NA (NA) +0402_00491 C7H14O2 4.0622816 CCCCCCC(=O)O InChI=1S/C7H14O2/c1-2-3-4-5-6-7(8)9/h2-6H2,1H3,(H,8,9) MNWFXJYAOYHMED-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Fatty Acyls (CHEMONTID:0003909) Fatty acids and conjugates (CHEMONTID:0000262) Medium-chain fatty acids (CHEMONTID:0003086) NA (NA) +0402_00492 C8H16O3 4.1151412 CCCCCCC(C(=O)O)O InChI=1S/C8H16O3/c1-2-3-4-5-6-7(9)8(10)11/h7,9H,2-6H2,1H3,(H,10,11) JKRDADVRIYVCCY-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Fatty Acyls (CHEMONTID:0003909) Fatty acids and conjugates (CHEMONTID:0000262) Medium-chain fatty acids (CHEMONTID:0003086) NA (NA) +0402_00493 C9H10O3 4.1434716 COC(=O)CC1=CC=C(C=C1)O InChI=1S/C9H10O3/c1-12-9(11)6-7-2-4-8(10)5-3-7/h2-5,10H,6H2,1H3 XGDZEDRBLVIUMX-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Phenols (CHEMONTID:0000134) 1-hydroxy-2-unsubstituted benzenoids (CHEMONTID:0004646) NA (NA) NA (NA) +0402_00494 C9H10O4 4.1818945 COC1=C(C=CC(=C1)C(=O)OC)O InChI=1S/C9H10O4/c1-12-8-5-6(9(11)13-2)3-4-7(8)10/h3-5,10H,1-2H3 BVWTXUYLKBHMOX-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Benzoic acids and derivatives (CHEMONTID:0000176) Methoxybenzoic acids and derivatives (CHEMONTID:0002344) M-methoxybenzoic acids and derivatives (CHEMONTID:0002347) +0402_00495 C9H7NO 4.1872856 C1=CC2=C(C(=C1)O)N=CC=C2 InChI=1S/C9H7NO/c11-8-5-1-3-7-4-2-6-10-9(7)8/h1-6,11H MCJGNVYPOGVAJF-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Quinolines and derivatives (CHEMONTID:0001253) 8-hydroxyquinolines (CHEMONTID:0003953) NA (NA) NA (NA) +0402_00496 C13H16N2O2 4.1925943 CC(=O)NCCC1=CNC2=C1C=C(C=C2)OC InChI=1S/C13H16N2O2/c1-9(16)14-6-5-10-8-15-13-4-3-11(17-2)7-12(10)13/h3-4,7-8,15H,5-6H2,1-2H3,(H,14,16) DRLFMBDRBRZALE-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Indoles and derivatives (CHEMONTID:0000211) Indoles (CHEMONTID:0002497) 3-alkylindoles (CHEMONTID:0004196) NA (NA) +0402_00497 C9H7NO 4.192683 C1=CC=C2C(=C1)C(=CN2)C=O InChI=1S/C9H7NO/c11-6-7-5-10-9-4-2-1-3-8(7)9/h1-6,10H OLNJUISKUQQNIM-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Indoles and derivatives (CHEMONTID:0000211) Indoles (CHEMONTID:0002497) NA (NA) NA (NA) +0402_00498 C8H10O3 4.224744 COC1=CC(=CC(=C1)O)OC InChI=1S/C8H10O3/c1-10-7-3-6(9)4-8(5-7)11-2/h3-5,9H,1-2H3 XQDNFAMOIPNVES-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Phenols (CHEMONTID:0000134) Methoxyphenols (CHEMONTID:0000190) NA (NA) NA (NA) +0402_00499 C8H16O2 4.2268704 CCCC(CCC)C(=O)O InChI=1S/C8H16O2/c1-3-5-7(6-4-2)8(9)10/h7H,3-6H2,1-2H3,(H,9,10) NIJJYAXOARWZEE-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Fatty Acyls (CHEMONTID:0003909) Fatty acids and conjugates (CHEMONTID:0000262) Branched fatty acids (CHEMONTID:0000338) Methyl-branched fatty acids (CHEMONTID:0003544) +0402_00500 C14H12O3 4.2330094 C1=CC(=CC=C1C=CC2=CC(=CC(=C2)O)O)O InChI=1S/C14H12O3/c15-12-5-3-10(4-6-12)1-2-11-7-13(16)9-14(17)8-11/h1-9,15-17H LUKBXSAWLPMMSZ-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Stilbenes (CHEMONTID:0000253) NA (NA) NA (NA) NA (NA) +0402_00501 C13H22N4O3S 4.2796945 CNC(=C[N+](=O)[O-])NCCSCC1=CC=C(O1)CN(C)C InChI=1S/C13H22N4O3S/c1-14-13(9-17(18)19)15-6-7-21-10-12-5-4-11(20-12)8-16(2)3/h4-5,9,14-15H,6-8,10H2,1-3H3 VMXUWOKSQNHOCA-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic nitrogen compounds (CHEMONTID:0004707) Organonitrogen compounds (CHEMONTID:0000278) Amines (CHEMONTID:0002449) Aralkylamines (CHEMONTID:0003899) NA (NA) +0402_00502 C15H23N3O4S 4.2875774 CCN1CCCC1CNC(=O)C2=C(C=CC(=C2)S(=O)(=O)N)OC InChI=1S/C15H23N3O4S/c1-3-18-8-4-5-11(18)10-17-15(19)13-9-12(23(16,20)21)6-7-14(13)22-2/h6-7,9,11H,3-5,8,10H2,1-2H3,(H,17,19)(H2,16,20,21) BGRJTUBHPOOWDU-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Benzenesulfonamides (CHEMONTID:0000031) NA (NA) NA (NA) +0402_00503 C11H8O3 4.3022823 C1=CC=C2C(=C1)C=CC(=C2O)C(=O)O InChI=1S/C11H8O3/c12-10-8-4-2-1-3-7(8)5-6-9(10)11(13)14/h1-6,12H,(H,13,14) SJJCQDRGABAVBB-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Naphthalenes (CHEMONTID:0000023) Naphthalenecarboxylic acids and derivatives (CHEMONTID:0001871) Naphthalenecarboxylic acids (CHEMONTID:0002421) NA (NA) +0402_00504 C7H7NO3 4.3315405 CC1=CC(=C(C=C1)O)[N+](=O)[O-] InChI=1S/C7H7NO3/c1-5-2-3-7(9)6(4-5)8(10)11/h2-4,9H,1H3 SYDNSSSQVSOXTN-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Phenols (CHEMONTID:0000134) Nitrophenols (CHEMONTID:0000141) NA (NA) NA (NA) +0402_00505 C10H11NO 4.3569802 C1=CC=C2C(=C1)C(=CN2)CCO InChI=1S/C10H11NO/c12-6-5-8-7-11-10-4-2-1-3-9(8)10/h1-4,7,11-12H,5-6H2 MBBOMCVGYCRMEA-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Indoles and derivatives (CHEMONTID:0000211) Indoles (CHEMONTID:0002497) 3-alkylindoles (CHEMONTID:0004196) NA (NA) +0402_00506 C11H14O2 4.3698596 C1=CC=C(C=C1)CCCCC(=O)O InChI=1S/C11H14O2/c12-11(13)9-5-4-8-10-6-2-1-3-7-10/h1-3,6-7H,4-5,8-9H2,(H,12,13) BYHDDXPKOZIZRV-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Fatty Acyls (CHEMONTID:0003909) Fatty acids and conjugates (CHEMONTID:0000262) Medium-chain fatty acids (CHEMONTID:0003086) NA (NA) +0402_00507 C12H18N2O3S 4.3733949 CCCCNC(=O)NS(=O)(=O)C1=CC=C(C=C1)C InChI=1S/C12H18N2O3S/c1-3-4-9-13-12(15)14-18(16,17)11-7-5-10(2)6-8-11/h5-8H,3-4,9H2,1-2H3,(H2,13,14,15) JLRGJRBPOGGCBT-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Benzenesulfonamides (CHEMONTID:0000031) NA (NA) NA (NA) +0402_00508 C10H9NO 4.3952052 C1=CC=C2C(=C1)C(=CN2)CC=O InChI=1S/C10H9NO/c12-6-5-8-7-11-10-4-2-1-3-9(8)10/h1-4,6-7,11H,5H2 WHOOUMGHGSPMGR-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Indoles and derivatives (CHEMONTID:0000211) Indoles (CHEMONTID:0002497) 3-alkylindoles (CHEMONTID:0004196) NA (NA) +0402_00509 C24H29N5O3 4.4822954 CCCCC(=O)N(CC1=CC=C(C=C1)C2=CC=CC=C2C3=NNN=N3)C(C(C)C)C(=O)O InChI=1S/C24H29N5O3/c1-4-5-10-21(30)29(22(16(2)3)24(31)32)15-17-11-13-18(14-12-17)19-8-6-7-9-20(19)23-25-27-28-26-23/h6-9,11-14,16,22H,4-5,10,15H2,1-3H3,(H,31,32)(H,25,26,27,28) ACWBQPMHZXGDFX-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0402_00510 C10H8N2 4.5288462 C1=CC=C2C(=C1)C(=CN2)CC#N InChI=1S/C10H8N2/c11-6-5-8-7-12-10-4-2-1-3-9(8)10/h1-4,7,12H,5H2 DMCPFOBLJMLSNX-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Indoles and derivatives (CHEMONTID:0000211) Indoles (CHEMONTID:0002497) 3-alkylindoles (CHEMONTID:0004196) NA (NA) +0402_00511 C16H29N3O6S 4.568014 CCCCCCSCC(C(=O)NCC(=O)O)NC(=O)CCC(C(=O)O)N InChI=1S/C16H29N3O6S/c1-2-3-4-5-8-26-10-12(15(23)18-9-14(21)22)19-13(20)7-6-11(17)16(24)25/h11-12H,2-10,17H2,1H3,(H,18,23)(H,19,20)(H,21,22)(H,24,25) HXJDWCWJDCOHDG-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Peptides (CHEMONTID:0000348) Oligopeptides (CHEMONTID:0004831) +0402_00512 C9H9NO 4.5921515 CC1C2=CC=CC=C2NC1=O InChI=1S/C9H9NO/c1-6-7-4-2-3-5-8(7)10-9(6)11/h2-6H,1H3,(H,10,11) BBZCPUCZKLTAJQ-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Indoles and derivatives (CHEMONTID:0000211) Indolines (CHEMONTID:0001146) NA (NA) NA (NA) +0402_00513 C9H11NO2 4.6086954 CCOC(=O)C1=CC=C(C=C1)N InChI=1S/C9H11NO2/c1-2-12-9(11)7-3-5-8(10)6-4-7/h3-6H,2,10H2,1H3 BLFLLBZGZJTVJG-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Benzoic acids and derivatives (CHEMONTID:0000176) Benzoic acid esters (CHEMONTID:0001350) NA (NA) +0402_00514 C16H14O3 4.6109169 CC(C1=CC(=CC=C1)C(=O)C2=CC=CC=C2)C(=O)O InChI=1S/C16H14O3/c1-11(16(18)19)13-8-5-9-14(10-13)15(17)12-6-3-2-4-7-12/h2-11H,1H3,(H,18,19) DKYWVDODHFEZIM-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Benzophenones (CHEMONTID:0000120) NA (NA) NA (NA) +0402_00515 C8H16O2 4.6737053 [2H]C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C(=O)O InChI=1S/C8H16O2/c1-2-3-4-5-6-7-8(9)10/h2-7H2,1H3,(H,9,10)/i1D3,2D2,3D2,4D2,5D2,6D2,7D2 WWZKQHOCKIZLMA-PMELWRBQSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Fatty Acyls (CHEMONTID:0003909) Fatty acids and conjugates (CHEMONTID:0000262) Medium-chain fatty acids (CHEMONTID:0003086) NA (NA) +0402_00516 C10H19NO3 4.6745021 CCCCCCCC(=O)NCC(=O)O InChI=1S/C10H19NO3/c1-2-3-4-5-6-7-9(12)11-8-10(13)14/h2-8H2,1H3,(H,11,12)(H,13,14) SAVLIIGUQOSOEP-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0402_00517 C8H16O2 4.7403691 CCCCCCCC(=O)O InChI=1S/C8H16O2/c1-2-3-4-5-6-7-8(9)10/h2-7H2,1H3,(H,9,10) WWZKQHOCKIZLMA-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Fatty Acyls (CHEMONTID:0003909) Fatty acids and conjugates (CHEMONTID:0000262) Medium-chain fatty acids (CHEMONTID:0003086) NA (NA) +0402_00518 C8H15NOS2 4.7522704 C1CSSC1CCCCC(=O)N InChI=1S/C8H15NOS2/c9-8(10)4-2-1-3-7-5-6-11-12-7/h7H,1-6H2,(H2,9,10) FCCDDURTIIUXBY-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Dithiolanes (CHEMONTID:0000484) Lipoamides (CHEMONTID:0001154) NA (NA) NA (NA) +0402_00519 C18H28N2O4 4.8209239 CCCC(=O)NC1=CC(=C(C=C1)OCC(CNC(C)C)O)C(=O)C InChI=1S/C18H28N2O4/c1-5-6-18(23)20-14-7-8-17(16(9-14)13(4)21)24-11-15(22)10-19-12(2)3/h7-9,12,15,19,22H,5-6,10-11H2,1-4H3,(H,20,23) GOEMGAFJFRBGGG-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbonyl compounds (CHEMONTID:0001831) Ketones (CHEMONTID:0000118) Aryl ketones (CHEMONTID:0003670) +0402_00520 C8H7N 4.8456521 C1=CC=C2C(=C1)C=CN2 InChI=1S/C8H7N/c1-2-4-8-7(3-1)5-6-9-8/h1-6,9H SIKJAQJRHWYJAI-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Indoles and derivatives (CHEMONTID:0000211) Indoles (CHEMONTID:0002497) NA (NA) NA (NA) +0402_00521 C12H24O3 4.8585126 C(CCCCCC(=O)O)CCCCCO InChI=1S/C12H24O3/c13-11-9-7-5-3-1-2-4-6-8-10-12(14)15/h13H,1-11H2,(H,14,15) ZDHCZVWCTKTBRY-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Hydroxy acids and derivatives (CHEMONTID:0000472) Medium-chain hydroxy acids and derivatives (CHEMONTID:0000299) NA (NA) NA (NA) +0402_00522 C10H13N5 4.9069191 CC(=CCNC1=NC=NC2=C1NC=N2)C InChI=1S/C10H13N5/c1-7(2)3-4-11-9-8-10(13-5-12-8)15-6-14-9/h3,5-6H,4H2,1-2H3,(H2,11,12,13,14,15) HYVABZIGRDEKCD-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Imidazopyrimidines (CHEMONTID:0001797) Purines and purine derivatives (CHEMONTID:0000245) 6-aminopurines (CHEMONTID:0002987) 6-alkylaminopurines (CHEMONTID:0003454) +0402_00523 C9H10N2 4.9342862 CC1=CC2=C(C=C1C)N=CN2 InChI=1S/C9H10N2/c1-6-3-8-9(4-7(6)2)11-5-10-8/h3-5H,1-2H3,(H,10,11) LJUQGASMPRMWIW-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Benzimidazoles (CHEMONTID:0000294) NA (NA) NA (NA) NA (NA) +0402_00524 C24H40O5 4.9903245 CC(CCC(=O)O)C1CCC2C1(C(CC3C2C(CC4C3(CCC(C4)O)C)O)O)C InChI=1S/C24H40O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-20,22,25-27H,4-12H2,1-3H3,(H,28,29) BHQCQFFYRZLCQQ-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Steroids and steroid derivatives (CHEMONTID:0000258) Bile acids, alcohols and derivatives (CHEMONTID:0001445) Hydroxy bile acids, alcohols and derivatives (CHEMONTID:0002194) Trihydroxy bile acids, alcohols and derivatives (CHEMONTID:0001104) +0402_00525 C13H16N2O2 5.0129609 CCOC(=O)C(CC1=CNC2=CC=CC=C21)N InChI=1S/C13H16N2O2/c1-2-17-13(16)11(14)7-9-8-15-12-6-4-3-5-10(9)12/h3-6,8,11,15H,2,7,14H2,1H3 DABYEOZXRSTEGL-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0402_00526 C11H11NO2 5.014158 COC(=O)CC1=CNC2=CC=CC=C21 InChI=1S/C11H11NO2/c1-14-11(13)6-8-7-12-10-5-3-2-4-9(8)10/h2-5,7,12H,6H2,1H3 KTHADMDGDNYQRX-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Indoles and derivatives (CHEMONTID:0000211) Indolyl carboxylic acids and derivatives (CHEMONTID:0001290) Indole-3-acetic acid derivatives (CHEMONTID:0001252) NA (NA) +0402_00527 C21H28O5 5.0504752 CC12CCC(=O)C=C1CCC3C2C(=O)CC4(C3CCC4(C(=O)CO)O)C InChI=1S/C21H28O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h9,14-15,18,22,26H,3-8,10-11H2,1-2H3 MFYSYFVPBJMHGN-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Steroids and steroid derivatives (CHEMONTID:0000258) Hydroxysteroids (CHEMONTID:0001295) 21-hydroxysteroids (CHEMONTID:0003095) NA (NA) +0402_00528 C15H29NO4 5.1039365 CCCCCCCC(=O)OC(CC(=O)[O-])C[N+](C)(C)C InChI=1S/C15H29NO4/c1-5-6-7-8-9-10-15(19)20-13(11-14(17)18)12-16(2,3)4/h13H,5-12H2,1-4H3 CXTATJFJDMJMIY-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Fatty Acyls (CHEMONTID:0003909) Fatty acid esters (CHEMONTID:0000324) Acyl carnitines (CHEMONTID:0001095) NA (NA) +0402_00529 C16H13NO3S 5.1243929 C1=CC=C(C=C1)NC2=CC=CC3=C2C(=CC=C3)S(=O)(=O)O InChI=1S/C16H13NO3S/c18-21(19,20)15-11-5-7-12-6-4-10-14(16(12)15)17-13-8-2-1-3-9-13/h1-11,17H,(H,18,19,20) FWEOQOXTVHGIFQ-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Naphthalenes (CHEMONTID:0000023) Naphthalene sulfonic acids and derivatives (CHEMONTID:0003597) Naphthalene sulfonates (CHEMONTID:0003310) 1-naphthalene sulfonates (CHEMONTID:0003600) +0402_00530 C21H30O5 5.2175293 CC12CCC(=O)C=C1CCC3C2C(CC4(C3CCC4(C(=O)CO)O)C)O InChI=1S/C21H30O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h9,14-16,18,22,24,26H,3-8,10-11H2,1-2H3 JYGXADMDTFJGBT-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Steroids and steroid derivatives (CHEMONTID:0000258) Hydroxysteroids (CHEMONTID:0001295) 21-hydroxysteroids (CHEMONTID:0003095) NA (NA) +0402_00531 C10H12O3 5.26865 CCCOC(=O)C1=CC=C(C=C1)O InChI=1S/C10H12O3/c1-2-7-13-10(12)8-3-5-9(11)6-4-8/h3-6,11H,2,7H2,1H3 QELSKZZBTMNZEB-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Benzoic acids and derivatives (CHEMONTID:0000176) Benzoic acid esters (CHEMONTID:0001350) p-Hydroxybenzoic acid esters (CHEMONTID:0004701) +0402_00532 C13H18O2 5.2746517 CC(C)CC1=CC=C(C=C1)C(C)C(=O)O InChI=1S/C13H18O2/c1-9(2)8-11-4-6-12(7-5-11)10(3)13(14)15/h4-7,9-10H,8H2,1-3H3,(H,14,15) HEFNNWSXXWATRW-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Phenylpropanoic acids (CHEMONTID:0002551) NA (NA) NA (NA) NA (NA) +0402_00533 C25H28N6O 5.3212962 CCCCC1=NC2(CCCC2)C(=O)N1CC3=CC=C(C=C3)C4=CC=CC=C4C5=NNN=N5 InChI=1S/C25H28N6O/c1-2-3-10-22-26-25(15-6-7-16-25)24(32)31(22)17-18-11-13-19(14-12-18)20-8-4-5-9-21(20)23-27-29-30-28-23/h4-5,8-9,11-14H,2-3,6-7,10,15-17H2,1H3,(H,27,28,29,30) YOSHYTLCDANDAN-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Biphenyls and derivatives (CHEMONTID:0000041) NA (NA) NA (NA) +0402_00534 C10H20O2 5.3347324 CCCCC(CC)CCC(=O)O InChI=1S/C10H20O2/c1-3-5-6-9(4-2)7-8-10(11)12/h9H,3-8H2,1-2H3,(H,11,12) PWKJMPFEQOHBAC-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Fatty Acyls (CHEMONTID:0003909) Fatty acids and conjugates (CHEMONTID:0000262) Medium-chain fatty acids (CHEMONTID:0003086) NA (NA) +0402_00535 C16H28N2O4 5.3483073 CCC(CC)OC1C=C(CC(C1NC(=O)C)N)C(=O)OCC InChI=1S/C16H28N2O4/c1-5-12(6-2)22-14-9-11(16(20)21-7-3)8-13(17)15(14)18-10(4)19/h9,12-15H,5-8,17H2,1-4H3,(H,18,19) VSZGPKBBMSAYNT-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Gamma amino acids and derivatives (CHEMONTID:0001880) +0402_00536 C12H13NO2 5.3801029 CCOC(=O)CC1=CNC2=CC=CC=C21 InChI=1S/C12H13NO2/c1-2-15-12(14)7-9-8-13-11-6-4-3-5-10(9)11/h3-6,8,13H,2,7H2,1H3 HUDBDWIQSIGUDI-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Indoles and derivatives (CHEMONTID:0000211) Indolyl carboxylic acids and derivatives (CHEMONTID:0001290) Indole-3-acetic acid derivatives (CHEMONTID:0001252) NA (NA) diff --git a/processed_data/0402/0402_rtdata_isomeric_success.tsv b/processed_data/0402/0402_rtdata_isomeric_success.tsv new file mode 100644 index 000000000..e88210705 --- /dev/null +++ b/processed_data/0402/0402_rtdata_isomeric_success.tsv @@ -0,0 +1,537 @@ +id name formula rt smiles.std inchi.std inchikey.std classyfire.kingdom classyfire.superclass classyfire.class classyfire.subclass classyfire.level5 classyfire.level6 comment +0402_00001 C6H18O24P6 0.58828602 C1(C(C(C(C(C1OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O InChI=1S/C6H18O24P6/c7-31(8,9)25-1-2(26-32(10,11)12)4(28-34(16,17)18)6(30-36(22,23)24)5(29-35(19,20)21)3(1)27-33(13,14)15/h1-6H,(H2,7,8,9)(H2,10,11,12)(H2,13,14,15)(H2,16,17,18)(H2,19,20,21)(H2,22,23,24) IMQLKJBTEOYOSI-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Alcohols and polyols (CHEMONTID:0000129) Cyclic alcohols and derivatives (CHEMONTID:0001292) Cyclitols and derivatives (CHEMONTID:0002509) +0402_00002 C10H15N5O10P2 0.62080789 C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)OP(=O)(O)O)O)N InChI=1S/C10H15N5O10P2/c11-8-5-9(13-2-12-8)15(3-14-5)10-6(16)7(25-27(20,21)22)4(24-10)1-23-26(17,18)19/h2-4,6-7,10,16H,1H2,(H2,11,12,13)(H2,17,18,19)(H2,20,21,22)/t4-,6-,7-,10-/m1/s1 WHTCPDAXWFLDIH-KQYNXXCUSA-N Organic compounds (CHEMONTID:0000000) Nucleosides, nucleotides, and analogues (CHEMONTID:0000289) Purine nucleotides (CHEMONTID:0001506) Purine ribonucleotides (CHEMONTID:0001544) Purine ribonucleoside bisphosphates (CHEMONTID:0000026) Purine ribonucleoside 3',5'-bisphosphates (CHEMONTID:0002209) +0402_00003 C9H16N3O14P3 0.62368644 C1=CN(C(=O)N=C1N)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O InChI=1S/C9H16N3O14P3/c10-5-1-2-12(9(15)11-5)8-7(14)6(13)4(24-8)3-23-28(19,20)26-29(21,22)25-27(16,17)18/h1-2,4,6-8,13-14H,3H2,(H,19,20)(H,21,22)(H2,10,11,15)(H2,16,17,18)/t4-,6-,7-,8-/m1/s1 PCDQPRRSZKQHHS-XVFCMESISA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbohydrates and carbohydrate conjugates (CHEMONTID:0000011) Monosaccharides (CHEMONTID:0001540) Pentoses (CHEMONTID:0001497) +0402_00004 C9H15N2O15P3 0.63079769 C1=CN(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O InChI=1S/C9H15N2O15P3/c12-5-1-2-11(9(15)10-5)8-7(14)6(13)4(24-8)3-23-28(19,20)26-29(21,22)25-27(16,17)18/h1-2,4,6-8,13-14H,3H2,(H,19,20)(H,21,22)(H,10,12,15)(H2,16,17,18)/t4-,6-,7-,8-/m1/s1 PGAVKCOVUIYSFO-XVFCMESISA-N Organic compounds (CHEMONTID:0000000) Nucleosides, nucleotides, and analogues (CHEMONTID:0000289) Pyrimidine nucleotides (CHEMONTID:0001509) Pyrimidine ribonucleotides (CHEMONTID:0002147) Pyrimidine ribonucleoside triphosphates (CHEMONTID:0001622) NA (NA) +0402_00005 C6H13O10P 0.63239004 C([C@H]([C@H]([C@@H]([C@H](C(=O)O)O)O)O)O)OP(=O)(O)O InChI=1S/C6H13O10P/c7-2(1-16-17(13,14)15)3(8)4(9)5(10)6(11)12/h2-5,7-10H,1H2,(H,11,12)(H2,13,14,15)/t2-,3-,4+,5-/m1/s1 BIRSGZKFKXLSJQ-SQOUGZDYSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbohydrates and carbohydrate conjugates (CHEMONTID:0000011) Monosaccharides (CHEMONTID:0001540) Monosaccharide phosphates (CHEMONTID:0001541) +0402_00006 C6H8O7 0.63264809 C(C(=O)O)C(CC(=O)O)(C(=O)O)O InChI=1S/C6H8O7/c7-3(8)1-6(13,5(11)12)2-4(9)10/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12) KRKNYBCHXYNGOX-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Tricarboxylic acids and derivatives (CHEMONTID:0001986) NA (NA) NA (NA) +0402_00007 C6H6O6 0.63454287 C(/C(=C\C(=O)O)/C(=O)O)C(=O)O InChI=1S/C6H6O6/c7-4(8)1-3(6(11)12)2-5(9)10/h1H,2H2,(H,7,8)(H,9,10)(H,11,12)/b3-1+ GTZCVFVGUGFEME-HNQUOIGGSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Tricarboxylic acids and derivatives (CHEMONTID:0001986) NA (NA) NA (NA) +0402_00008 C3H5O6P 0.63774059 C=C(C(=O)O)OP(=O)(O)O InChI=1S/C3H5O6P/c1-2(3(4)5)9-10(6,7)8/h1H2,(H,4,5)(H2,6,7,8) DTBNBXWJWCWCIK-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Organic phosphoric acids and derivatives (CHEMONTID:0000402) Phosphate esters (CHEMONTID:0000408) NA (NA) NA (NA) +0402_00009 C9H15N2O14P3 0.63834754 C1[C@@H]([C@H](O[C@H]1N2C=CC(=O)NC2=O)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O InChI=1S/C9H15N2O14P3/c12-5-3-8(11-2-1-7(13)10-9(11)14)23-6(5)4-22-27(18,19)25-28(20,21)24-26(15,16)17/h1-2,5-6,8,12H,3-4H2,(H,18,19)(H,20,21)(H,10,13,14)(H2,15,16,17)/t5-,6+,8+/m0/s1 AHCYMLUZIRLXAA-SHYZEUOFSA-N Organic compounds (CHEMONTID:0000000) Nucleosides, nucleotides, and analogues (CHEMONTID:0000289) Pyrimidine nucleotides (CHEMONTID:0001509) Pyrimidine deoxyribonucleotides (CHEMONTID:0002148) Pyrimidine deoxyribonucleoside triphosphates (CHEMONTID:0002153) Pyrimidine 2'-deoxyribonucleoside triphosphates (CHEMONTID:0002162) +0402_00010 C6H8O7 0.63965296 C(C(C(C(=O)O)O)C(=O)O)C(=O)O InChI=1S/C6H8O7/c7-3(8)1-2(5(10)11)4(9)6(12)13/h2,4,9H,1H2,(H,7,8)(H,10,11)(H,12,13) ODBLHEXUDAPZAU-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Tricarboxylic acids and derivatives (CHEMONTID:0001986) NA (NA) NA (NA) +0402_00011 C10H15N4O14P3 0.64022599 C1=NC2=C(C(=O)N1)N=CN2[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O InChI=1S/C10H15N4O14P3/c15-6-4(1-25-30(21,22)28-31(23,24)27-29(18,19)20)26-10(7(6)16)14-3-13-5-8(14)11-2-12-9(5)17/h2-4,6-7,10,15-16H,1H2,(H,21,22)(H,23,24)(H,11,12,17)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1 HAEJPQIATWHALX-KQYNXXCUSA-N Organic compounds (CHEMONTID:0000000) Nucleosides, nucleotides, and analogues (CHEMONTID:0000289) Purine nucleotides (CHEMONTID:0001506) Purine ribonucleotides (CHEMONTID:0001544) Purine ribonucleoside triphosphates (CHEMONTID:0001619) NA (NA) +0402_00012 C15H22N2O18P2 0.64434604 C1=CN(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)C(=O)O)O)O)O)O)O InChI=1S/C15H22N2O18P2/c18-5-1-2-17(15(26)16-5)12-9(22)6(19)4(32-12)3-31-36(27,28)35-37(29,30)34-14-10(23)7(20)8(21)11(33-14)13(24)25/h1-2,4,6-12,14,19-23H,3H2,(H,24,25)(H,27,28)(H,29,30)(H,16,18,26)/t4-,6-,7+,8+,9-,10-,11+,12-,14-/m1/s1 HDYANYHVCAPMJV-LXQIFKJMSA-N Organic compounds (CHEMONTID:0000000) Nucleosides, nucleotides, and analogues (CHEMONTID:0000289) Pyrimidine nucleotides (CHEMONTID:0001509) Pyrimidine nucleotide sugars (CHEMONTID:0001296) NA (NA) NA (NA) +0402_00013 C10H16N5O14P3 0.64451146 C1=NC2=C(N1[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O)N=C(NC2=O)N InChI=1S/C10H16N5O14P3/c11-10-13-7-4(8(18)14-10)12-2-15(7)9-6(17)5(16)3(27-9)1-26-31(22,23)29-32(24,25)28-30(19,20)21/h2-3,5-6,9,16-17H,1H2,(H,22,23)(H,24,25)(H2,19,20,21)(H3,11,13,14,18)/t3-,5-,6-,9-/m1/s1 XKMLYUALXHKNFT-UUOKFMHZSA-N Organic compounds (CHEMONTID:0000000) Nucleosides, nucleotides, and analogues (CHEMONTID:0000289) Purine nucleotides (CHEMONTID:0001506) Purine ribonucleotides (CHEMONTID:0001544) Purine ribonucleoside triphosphates (CHEMONTID:0001619) NA (NA) +0402_00014 C3H7O7P 0.64475805 C(C(C(=O)O)O)OP(=O)(O)O InChI=1S/C3H7O7P/c4-2(3(5)6)1-10-11(7,8)9/h2,4H,1H2,(H,5,6)(H2,7,8,9) OSJPPGNTCRNQQC-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbohydrates and carbohydrate conjugates (CHEMONTID:0000011) Sugar acids and derivatives (CHEMONTID:0000215) NA (NA) +0402_00015 C3H7O7P 0.64483174 C(C(C(=O)O)OP(=O)(O)O)O InChI=1S/C3H7O7P/c4-1-2(3(5)6)10-11(7,8)9/h2,4H,1H2,(H,5,6)(H2,7,8,9) GXIURPTVHJPJLF-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbohydrates and carbohydrate conjugates (CHEMONTID:0000011) Sugar acids and derivatives (CHEMONTID:0000215) NA (NA) +0402_00016 C9H15N3O11P2 0.64602319 C1=CN(C(=O)N=C1N)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)O)O)O InChI=1S/C9H15N3O11P2/c10-5-1-2-12(9(15)11-5)8-7(14)6(13)4(22-8)3-21-25(19,20)23-24(16,17)18/h1-2,4,6-8,13-14H,3H2,(H,19,20)(H2,10,11,15)(H2,16,17,18)/t4-,6-,7-,8-/m1/s1 ZWIADYZPOWUWEW-XVFCMESISA-N Organic compounds (CHEMONTID:0000000) Nucleosides, nucleotides, and analogues (CHEMONTID:0000289) Pyrimidine nucleotides (CHEMONTID:0001509) Pyrimidine ribonucleotides (CHEMONTID:0002147) Pyrimidine ribonucleoside diphosphates (CHEMONTID:0001621) NA (NA) +0402_00017 C6H8O6 0.64638887 C(C(CC(=O)O)C(=O)O)C(=O)O InChI=1S/C6H8O6/c7-4(8)1-3(6(11)12)2-5(9)10/h3H,1-2H2,(H,7,8)(H,9,10)(H,11,12) KQTIIICEAUMSDG-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Tricarboxylic acids and derivatives (CHEMONTID:0001986) NA (NA) NA (NA) +0402_00018 C9H14N2O12P2 0.65724485 C1=CN(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)O)O)O InChI=1S/C9H14N2O12P2/c12-5-1-2-11(9(15)10-5)8-7(14)6(13)4(22-8)3-21-25(19,20)23-24(16,17)18/h1-2,4,6-8,13-14H,3H2,(H,19,20)(H,10,12,15)(H2,16,17,18)/t4-,6-,7-,8-/m1/s1 XCCTYIAWTASOJW-XVFCMESISA-N Organic compounds (CHEMONTID:0000000) Nucleosides, nucleotides, and analogues (CHEMONTID:0000289) Pyrimidine nucleotides (CHEMONTID:0001509) Pyrimidine ribonucleotides (CHEMONTID:0002147) Pyrimidine ribonucleoside diphosphates (CHEMONTID:0001621) NA (NA) +0402_00019 C2H5O5P 0.65740303 C(C(=O)O)P(=O)(O)O InChI=1S/C2H5O5P/c3-2(4)1-8(5,6)7/h1H2,(H,3,4)(H2,5,6,7) XUYJLQHKOGNDPB-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Organic phosphonic acids and derivatives (CHEMONTID:0000419) Organic phosphonic acids (CHEMONTID:0001302) NA (NA) NA (NA) +0402_00020 C9H15N3O10P2 0.65844972 C1[C@@H]([C@H](O[C@H]1N2C=CC(=NC2=O)N)COP(=O)(O)OP(=O)(O)O)O InChI=1S/C9H15N3O10P2/c10-7-1-2-12(9(14)11-7)8-3-5(13)6(21-8)4-20-24(18,19)22-23(15,16)17/h1-2,5-6,8,13H,3-4H2,(H,18,19)(H2,10,11,14)(H2,15,16,17)/t5-,6+,8+/m0/s1 FTDHDKPUHBLBTL-SHYZEUOFSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organic oxoanionic compounds (CHEMONTID:0000463) Organic pyrophosphates (CHEMONTID:0001804) NA (NA) NA (NA) +0402_00021 C6H10O8 0.66257407 [C@@H]([C@@H]([C@H](C(=O)O)O)O)([C@@H](C(=O)O)O)O InChI=1S/C6H10O8/c7-1(3(9)5(11)12)2(8)4(10)6(13)14/h1-4,7-10H,(H,11,12)(H,13,14)/t1-,2+,3+,4- DSLZVSRJTYRBFB-DUHBMQHGSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbohydrates and carbohydrate conjugates (CHEMONTID:0000011) Sugar acids and derivatives (CHEMONTID:0000215) Glucuronic acid derivatives (CHEMONTID:0002094) +0402_00022 C4H4O4 0.66311134 C(=C/C(=O)O)\C(=O)O InChI=1S/C4H4O4/c5-3(6)1-2-4(7)8/h1-2H,(H,5,6)(H,7,8)/b2-1+ VZCYOOQTPOCHFL-OWOJBTEDSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Dicarboxylic acids and derivatives (CHEMONTID:0000346) NA (NA) NA (NA) +0402_00023 C3H4O4 0.66382489 C(C(=O)O)C(=O)O InChI=1S/C3H4O4/c4-2(5)1-3(6)7/h1H2,(H,4,5)(H,6,7) OFOBLEOULBTSOW-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Dicarboxylic acids and derivatives (CHEMONTID:0000346) NA (NA) NA (NA) +0402_00024 C5H8O5 0.66390684 C(C(CC(=O)O)O)C(=O)O InChI=1S/C5H8O5/c6-3(1-4(7)8)2-5(9)10/h3,6H,1-2H2,(H,7,8)(H,9,10) ZQHYXNSQOIDNTL-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Hydroxy acids and derivatives (CHEMONTID:0000472) Beta hydroxy acids and derivatives (CHEMONTID:0001713) NA (NA) NA (NA) +0402_00025 C10H14N4O11P2 0.66609131 C1=NC2=C(C(=O)N1)N=CN2[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)O)O)O InChI=1S/C10H14N4O11P2/c15-6-4(1-23-27(21,22)25-26(18,19)20)24-10(7(6)16)14-3-13-5-8(14)11-2-12-9(5)17/h2-4,6-7,10,15-16H,1H2,(H,21,22)(H,11,12,17)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1 JPXZQMKKFWMMGK-KQYNXXCUSA-N Organic compounds (CHEMONTID:0000000) Nucleosides, nucleotides, and analogues (CHEMONTID:0000289) Purine nucleotides (CHEMONTID:0001506) Purine ribonucleotides (CHEMONTID:0001544) Purine ribonucleoside diphosphates (CHEMONTID:0001618) NA (NA) +0402_00026 C3H8NO6P 0.66645562 C([C@@H](C(=O)O)N)OP(=O)(O)O InChI=1S/C3H8NO6P/c4-2(3(5)6)1-10-11(7,8)9/h2H,1,4H2,(H,5,6)(H2,7,8,9)/t2-/m0/s1 BZQFBWGGLXLEPQ-REOHCLBHSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0402_00027 C5H6O4 0.66651849 C=C(CC(=O)O)C(=O)O InChI=1S/C5H6O4/c1-3(5(8)9)2-4(6)7/h1-2H2,(H,6,7)(H,8,9) LVHBHZANLOWSRM-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Fatty Acyls (CHEMONTID:0003909) Fatty acids and conjugates (CHEMONTID:0000262) Branched fatty acids (CHEMONTID:0000338) NA (NA) +0402_00028 C6H13O9P 0.66725499 C([C@H]([C@H]([C@@H](C(=O)CO)O)O)O)OP(=O)(O)O InChI=1S/C6H13O9P/c7-1-3(8)5(10)6(11)4(9)2-15-16(12,13)14/h4-7,9-11H,1-2H2,(H2,12,13,14)/t4-,5-,6-/m1/s1 GSXOAOHZAIYLCY-HSUXUTPPSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbohydrates and carbohydrate conjugates (CHEMONTID:0000011) Monosaccharides (CHEMONTID:0001540) Hexoses (CHEMONTID:0001498) +0402_00029 C6H10O8 0.66756559 [C@H]([C@@H]([C@@H](C(=O)O)O)O)([C@H](C(=O)O)O)O InChI=1S/C6H10O8/c7-1(3(9)5(11)12)2(8)4(10)6(13)14/h1-4,7-10H,(H,11,12)(H,13,14)/t1-,2-,3-,4+/m0/s1 DSLZVSRJTYRBFB-LLEIAEIESA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbohydrates and carbohydrate conjugates (CHEMONTID:0000011) Sugar acids and derivatives (CHEMONTID:0000215) Glucuronic acid derivatives (CHEMONTID:0002094) +0402_00030 C5H11O8P 0.66764257 C([C@@H]1[C@H]([C@H](C(O1)O)O)O)OP(=O)(O)O InChI=1S/C5H11O8P/c6-3-2(1-12-14(9,10)11)13-5(8)4(3)7/h2-8H,1H2,(H2,9,10,11)/t2-,3-,4-,5?/m1/s1 KTVPXOYAKDPRHY-SOOFDHNKSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbohydrates and carbohydrate conjugates (CHEMONTID:0000011) Monosaccharides (CHEMONTID:0001540) Pentoses (CHEMONTID:0001497) +0402_00031 C4H6O5 0.66808014 C([C@H](C(=O)O)O)C(=O)O InChI=1S/C4H6O5/c5-2(4(8)9)1-3(6)7/h2,5H,1H2,(H,6,7)(H,8,9)/t2-/m1/s1 BJEPYKJPYRNKOW-UWTATZPHSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Hydroxy acids and derivatives (CHEMONTID:0000472) Beta hydroxy acids and derivatives (CHEMONTID:0001713) NA (NA) NA (NA) +0402_00032 C10H15N5O11P2 0.66903346 C1=NC2=C(N1[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)O)O)O)N=C(NC2=O)N InChI=1S/C10H15N5O11P2/c11-10-13-7-4(8(18)14-10)12-2-15(7)9-6(17)5(16)3(25-9)1-24-28(22,23)26-27(19,20)21/h2-3,5-6,9,16-17H,1H2,(H,22,23)(H2,19,20,21)(H3,11,13,14,18)/t3-,5-,6-,9-/m1/s1 QGWNDRXFNXRZMB-UUOKFMHZSA-N Organic compounds (CHEMONTID:0000000) Nucleosides, nucleotides, and analogues (CHEMONTID:0000289) Purine nucleotides (CHEMONTID:0001506) Purine ribonucleotides (CHEMONTID:0001544) Purine ribonucleoside diphosphates (CHEMONTID:0001618) NA (NA) +0402_00033 C5H8O5 0.66915474 CC(CC(=O)O)(C(=O)O)O InChI=1S/C5H8O5/c1-5(10,4(8)9)2-3(6)7/h10H,2H2,1H3,(H,6,7)(H,8,9) XFTRTWQBIOMVPK-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Fatty Acyls (CHEMONTID:0003909) Fatty acids and conjugates (CHEMONTID:0000262) Hydroxy fatty acids (CHEMONTID:0000341) NA (NA) +0402_00034 C4H6O4 0.66969017 C(CC(=O)O)C(=O)O InChI=1S/C4H6O4/c5-3(6)1-2-4(7)8/h1-2H2,(H,5,6)(H,7,8) KDYFGRWQOYBRFD-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Dicarboxylic acids and derivatives (CHEMONTID:0000346) NA (NA) NA (NA) +0402_00035 C4H6O6 0.66979447 [C@@H]([C@H](C(=O)O)O)(C(=O)O)O InChI=1S/C4H6O6/c5-1(3(7)8)2(6)4(9)10/h1-2,5-6H,(H,7,8)(H,9,10)/t1-,2-/m1/s1 FEWJPZIEWOKRBE-JCYAYHJZSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbohydrates and carbohydrate conjugates (CHEMONTID:0000011) Sugar acids and derivatives (CHEMONTID:0000215) NA (NA) +0402_00036 C6H13O9P 0.67028986 C([C@@H]1[C@H]([C@@H]([C@@H](C(O1)O)O)O)O)OP(=O)(O)O InChI=1S/C6H13O9P/c7-3-2(1-14-16(11,12)13)15-6(10)5(9)4(3)8/h2-10H,1H2,(H2,11,12,13)/t2-,3-,4+,5+,6?/m1/s1 NBSCHQHZLSJFNQ-QTVWNMPRSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbohydrates and carbohydrate conjugates (CHEMONTID:0000011) Monosaccharides (CHEMONTID:0001540) Hexoses (CHEMONTID:0001498) +0402_00037 C6H13O9P 0.67033011 C([C@@H]1[C@@H]([C@@H]([C@H]([C@H](O1)OP(=O)(O)O)O)O)O)O InChI=1S/C6H13O9P/c7-1-2-3(8)4(9)5(10)6(14-2)15-16(11,12)13/h2-10H,1H2,(H2,11,12,13)/t2-,3+,4+,5-,6-/m1/s1 HXXFSFRBOHSIMQ-FPRJBGLDSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbohydrates and carbohydrate conjugates (CHEMONTID:0000011) Monosaccharides (CHEMONTID:0001540) Monosaccharide phosphates (CHEMONTID:0001541) +0402_00038 C3H9O6P 0.67064864 C(C(CO)OP(=O)(O)O)O InChI=1S/C3H9O6P/c4-1-3(2-5)9-10(6,7)8/h3-5H,1-2H2,(H2,6,7,8) DHCLVCXQIBBOPH-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Glycerophospholipids (CHEMONTID:0000256) Glycerophosphates (CHEMONTID:0002214) NA (NA) NA (NA) +0402_00039 C5H8O4 0.67181534 C(CC(=O)O)CC(=O)O InChI=1S/C5H8O4/c6-4(7)2-1-3-5(8)9/h1-3H2,(H,6,7)(H,8,9) JFCQEDHGNNZCLN-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Dicarboxylic acids and derivatives (CHEMONTID:0000346) NA (NA) NA (NA) +0402_00040 C3H4O3S 0.67196464 C(C(=O)C(=O)O)S InChI=1S/C3H4O3S/c4-2(1-7)3(5)6/h7H,1H2,(H,5,6) OJOLFAIGOXZBCI-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Keto acids and derivatives (CHEMONTID:0000389) Alpha-keto acids and derivatives (CHEMONTID:0001113) NA (NA) NA (NA) +0402_00041 C4H6O4 0.67256266 CC(C(=O)O)C(=O)O InChI=1S/C4H6O4/c1-2(3(5)6)4(7)8/h2H,1H3,(H,5,6)(H,7,8) ZIYVHBGGAOATLY-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Dicarboxylic acids and derivatives (CHEMONTID:0000346) NA (NA) NA (NA) +0402_00042 C4H6O6 0.67259482 [C@H]([C@@H](C(=O)O)O)(C(=O)O)O InChI=1S/C4H6O6/c5-1(3(7)8)2(6)4(9)10/h1-2,5-6H,(H,7,8)(H,9,10)/t1-,2-/m0/s1 FEWJPZIEWOKRBE-LWMBPPNESA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbohydrates and carbohydrate conjugates (CHEMONTID:0000011) Sugar acids and derivatives (CHEMONTID:0000215) NA (NA) +0402_00043 C6H8O5 0.67274394 C(CC(=O)C(=O)O)CC(=O)O InChI=1S/C6H8O5/c7-4(6(10)11)2-1-3-5(8)9/h1-3H2,(H,8,9)(H,10,11) FGSBNBBHOZHUBO-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Keto acids and derivatives (CHEMONTID:0000389) Medium-chain keto acids and derivatives (CHEMONTID:0001415) NA (NA) NA (NA) +0402_00044 C7H11NO5 0.67301589 CC(=O)NC(CCC(=O)O)C(=O)O InChI=1S/C7H11NO5/c1-4(9)8-5(7(12)13)2-3-6(10)11/h5H,2-3H2,1H3,(H,8,9)(H,10,11)(H,12,13) RFMMMVDNIPUKGG-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0402_00045 C5H8O4 0.67339686 CC(CC(=O)O)C(=O)O InChI=1S/C5H8O4/c1-3(5(8)9)2-4(6)7/h3H,2H2,1H3,(H,6,7)(H,8,9) WXUAQHNMJWJLTG-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Fatty Acyls (CHEMONTID:0003909) Fatty acids and conjugates (CHEMONTID:0000262) Branched fatty acids (CHEMONTID:0000338) Methyl-branched fatty acids (CHEMONTID:0003544) +0402_00046 C3H2O5 0.67427596 C(=O)(C(=O)O)C(=O)O InChI=1S/C3H2O5/c4-1(2(5)6)3(7)8/h(H,5,6)(H,7,8) XEEVLJKYYUVTRC-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Dicarboxylic acids and derivatives (CHEMONTID:0000346) NA (NA) NA (NA) +0402_00047 C5H6O5 0.67437576 C(CC(=O)O)C(=O)C(=O)O InChI=1S/C5H6O5/c6-3(5(9)10)1-2-4(7)8/h1-2H2,(H,7,8)(H,9,10) KPGXRSRHYNQIFN-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Keto acids and derivatives (CHEMONTID:0000389) Gamma-keto acids and derivatives (CHEMONTID:0001115) NA (NA) NA (NA) +0402_00048 C9H14N3O8P 0.67651626 C1=CN(C(=O)N=C1N)[C@H]2[C@@H]([C@@H]([C@H](O2)CO)OP(=O)(O)O)O InChI=1S/C9H14N3O8P/c10-5-1-2-12(9(15)11-5)8-6(14)7(4(3-13)19-8)20-21(16,17)18/h1-2,4,6-8,13-14H,3H2,(H2,10,11,15)(H2,16,17,18)/t4-,6-,7-,8-/m1/s1 UOOOPKANIPLQPU-XVFCMESISA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbohydrates and carbohydrate conjugates (CHEMONTID:0000011) Monosaccharides (CHEMONTID:0001540) Pentoses (CHEMONTID:0001497) +0402_00049 C10H13N4O9P 0.67652019 C1=NC2=C(N1[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O)NC(=O)NC2=O InChI=1S/C10H13N4O9P/c15-5-3(1-22-24(19,20)21)23-9(6(5)16)14-2-11-4-7(14)12-10(18)13-8(4)17/h2-3,5-6,9,15-16H,1H2,(H2,19,20,21)(H2,12,13,17,18)/t3-,5-,6-,9-/m1/s1 DCTLYFZHFGENCW-UUOKFMHZSA-N Organic compounds (CHEMONTID:0000000) Nucleosides, nucleotides, and analogues (CHEMONTID:0000289) Purine nucleotides (CHEMONTID:0001506) Purine ribonucleotides (CHEMONTID:0001544) Purine ribonucleoside monophosphates (CHEMONTID:0001617) NA (NA) +0402_00050 C6H10O5 0.67709477 CC(CC(=O)O)(CC(=O)O)O InChI=1S/C6H10O5/c1-6(11,2-4(7)8)3-5(9)10/h11H,2-3H2,1H3,(H,7,8)(H,9,10) NPOAOTPXWNWTSH-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Fatty Acyls (CHEMONTID:0003909) Fatty acids and conjugates (CHEMONTID:0000262) Hydroxy fatty acids (CHEMONTID:0000341) NA (NA) +0402_00051 C6H10O5 0.67743927 C(CC(C(=O)O)O)CC(=O)O InChI=1S/C6H10O5/c7-4(6(10)11)2-1-3-5(8)9/h4,7H,1-3H2,(H,8,9)(H,10,11) OTTXIFWBPRRYOG-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Fatty Acyls (CHEMONTID:0003909) Fatty acids and conjugates (CHEMONTID:0000262) Medium-chain fatty acids (CHEMONTID:0003086) NA (NA) +0402_00052 C5H8O5 0.67769884 C(CC(=O)O)[C@@H](C(=O)O)O InChI=1S/C5H8O5/c6-3(5(9)10)1-2-4(7)8/h3,6H,1-2H2,(H,7,8)(H,9,10)/t3-/m0/s1 HWXBTNAVRSUOJR-VKHMYHEASA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Hydroxy acids and derivatives (CHEMONTID:0000472) Short-chain hydroxy acids and derivatives (CHEMONTID:0000266) NA (NA) NA (NA) +0402_00053 C6H9NO5 0.67800796 CC(=O)N[C@@H](CC(=O)O)C(=O)O InChI=1S/C6H9NO5/c1-3(8)7-4(6(11)12)2-5(9)10/h4H,2H2,1H3,(H,7,8)(H,9,10)(H,11,12)/t4-/m0/s1 OTCCIMWXFLJLIA-BYPYZUCNSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0402_00054 C4H6O5 0.68051141 C(C(C(=O)O)O)C(=O)O InChI=1S/C4H6O5/c5-2(4(8)9)1-3(6)7/h2,5H,1H2,(H,6,7)(H,8,9) BJEPYKJPYRNKOW-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Hydroxy acids and derivatives (CHEMONTID:0000472) Beta hydroxy acids and derivatives (CHEMONTID:0001713) NA (NA) NA (NA) +0402_00055 C6H10O4 0.68122641 CC(CCC(=O)O)C(=O)O InChI=1S/C6H10O4/c1-4(6(9)10)2-3-5(7)8/h4H,2-3H2,1H3,(H,7,8)(H,9,10) AQYCMVICBNBXNA-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Fatty Acyls (CHEMONTID:0003909) Fatty acids and conjugates (CHEMONTID:0000262) Branched fatty acids (CHEMONTID:0000338) Methyl-branched fatty acids (CHEMONTID:0003544) +0402_00056 C4H4O4 0.68166295 C(=C\C(=O)O)\C(=O)O InChI=1S/C4H4O4/c5-3(6)1-2-4(7)8/h1-2H,(H,5,6)(H,7,8)/b2-1- VZCYOOQTPOCHFL-UPHRSURJSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Dicarboxylic acids and derivatives (CHEMONTID:0000346) NA (NA) NA (NA) +0402_00057 C6H14NO8P 0.68180526 C([C@@H]1[C@H]([C@@H]([C@H](C(O1)O)N)O)O)OP(=O)(O)O InChI=1S/C6H14NO8P/c7-3-5(9)4(8)2(15-6(3)10)1-14-16(11,12)13/h2-6,8-10H,1,7H2,(H2,11,12,13)/t2-,3-,4-,5-,6?/m1/s1 XHMJOUIAFHJHBW-IVMDWMLBSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbohydrates and carbohydrate conjugates (CHEMONTID:0000011) Monosaccharides (CHEMONTID:0001540) Hexoses (CHEMONTID:0001498) +0402_00058 C5H8O4 0.68293907 CCC(C(=O)O)C(=O)O InChI=1S/C5H8O4/c1-2-3(4(6)7)5(8)9/h3H,2H2,1H3,(H,6,7)(H,8,9) UKFXDFUAPNAMPJ-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Fatty Acyls (CHEMONTID:0003909) Fatty acids and conjugates (CHEMONTID:0000262) Branched fatty acids (CHEMONTID:0000338) NA (NA) +0402_00059 C5H6O4 0.68405707 C/C(=C/C(=O)O)/C(=O)O InChI=1S/C5H6O4/c1-3(5(8)9)2-4(6)7/h2H,1H3,(H,6,7)(H,8,9)/b3-2- HNEGQIOMVPPMNR-IHWYPQMZSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Fatty Acyls (CHEMONTID:0003909) Fatty acids and conjugates (CHEMONTID:0000262) Branched fatty acids (CHEMONTID:0000338) Methyl-branched fatty acids (CHEMONTID:0003544) +0402_00060 C6H10O4 0.68460221 CC(CC(=O)O)CC(=O)O InChI=1S/C6H10O4/c1-4(2-5(7)8)3-6(9)10/h4H,2-3H2,1H3,(H,7,8)(H,9,10) XJMMNTGIMDZPMU-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Fatty Acyls (CHEMONTID:0003909) Fatty acids and conjugates (CHEMONTID:0000262) Branched fatty acids (CHEMONTID:0000338) Methyl-branched fatty acids (CHEMONTID:0003544) +0402_00061 C6H10O4 0.69087466 C(CCC(=O)O)CC(=O)O InChI=1S/C6H10O4/c7-5(8)3-1-2-4-6(9)10/h1-4H2,(H,7,8)(H,9,10) WNLRTRBMVRJNCN-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Fatty Acyls (CHEMONTID:0003909) Fatty acids and conjugates (CHEMONTID:0000262) Medium-chain fatty acids (CHEMONTID:0003086) NA (NA) +0402_00062 C9H13N2O9P 0.69422886 C1=CN(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)O)O)O InChI=1S/C9H13N2O9P/c12-5-1-2-11(9(15)10-5)8-7(14)6(13)4(20-8)3-19-21(16,17)18/h1-2,4,6-8,13-14H,3H2,(H,10,12,15)(H2,16,17,18)/t4-,6-,7-,8-/m1/s1 DJJCXFVJDGTHFX-XVFCMESISA-N Organic compounds (CHEMONTID:0000000) Nucleosides, nucleotides, and analogues (CHEMONTID:0000289) Pyrimidine nucleotides (CHEMONTID:0001509) Pyrimidine ribonucleotides (CHEMONTID:0002147) Pyrimidine ribonucleoside monophosphates (CHEMONTID:0001620) NA (NA) +0402_00063 C10H16N5O13P3 0.69546187 C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O)N InChI=1S/C10H16N5O13P3/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(26-10)1-25-30(21,22)28-31(23,24)27-29(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H,23,24)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1 ZKHQWZAMYRWXGA-KQYNXXCUSA-N Organic compounds (CHEMONTID:0000000) Nucleosides, nucleotides, and analogues (CHEMONTID:0000289) Purine nucleotides (CHEMONTID:0001506) Purine ribonucleotides (CHEMONTID:0001544) Purine ribonucleoside triphosphates (CHEMONTID:0001619) NA (NA) +0402_00064 C10H16N5O13P3 0.69564846 C1[C@@H]([C@H](O[C@H]1N2C=NC3=C2N=C(NC3=O)N)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O InChI=1S/C10H16N5O13P3/c11-10-13-8-7(9(17)14-10)12-3-15(8)6-1-4(16)5(26-6)2-25-30(21,22)28-31(23,24)27-29(18,19)20/h3-6,16H,1-2H2,(H,21,22)(H,23,24)(H2,18,19,20)(H3,11,13,14,17)/t4-,5+,6+/m0/s1 HAAZLUGHYHWQIW-KVQBGUIXSA-N Organic compounds (CHEMONTID:0000000) Nucleosides, nucleotides, and analogues (CHEMONTID:0000289) Purine nucleotides (CHEMONTID:0001506) Purine deoxyribonucleotides (CHEMONTID:0002134) Purine deoxyribonucleoside triphosphates (CHEMONTID:0002137) Purine 2'-deoxyribonucleoside triphosphates (CHEMONTID:0002145) +0402_00065 C15H24N2O17P2 0.69625809 C1=CN(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)O[C@@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)O)O)O InChI=1S/C15H24N2O17P2/c18-3-5-8(20)10(22)12(24)14(32-5)33-36(28,29)34-35(26,27)30-4-6-9(21)11(23)13(31-6)17-2-1-7(19)16-15(17)25/h1-2,5-6,8-14,18,20-24H,3-4H2,(H,26,27)(H,28,29)(H,16,19,25)/t5-,6-,8+,9-,10+,11-,12-,13-,14-/m1/s1 HSCJRCZFDFQWRP-ABVWGUQPSA-N Organic compounds (CHEMONTID:0000000) Nucleosides, nucleotides, and analogues (CHEMONTID:0000289) Pyrimidine nucleotides (CHEMONTID:0001509) Pyrimidine nucleotide sugars (CHEMONTID:0001296) NA (NA) NA (NA) +0402_00066 C7H5NO4 0.69698236 C1=CC(=C(N=C1)C(=O)O)C(=O)O InChI=1S/C7H5NO4/c9-6(10)4-2-1-3-8-5(4)7(11)12/h1-3H,(H,9,10)(H,11,12) GJAWHXHKYYXBSV-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Pyridines and derivatives (CHEMONTID:0000089) Pyridinecarboxylic acids and derivatives (CHEMONTID:0001322) Pyridinecarboxylic acids (CHEMONTID:0002414) NA (NA) +0402_00067 C3H7NO5S 0.69726681 C(C(C(=O)O)N)S(=O)(=O)O InChI=1S/C3H7NO5S/c4-2(3(5)6)1-10(7,8)9/h2H,1,4H2,(H,5,6)(H,7,8,9) XVOYSCVBGLVSOL-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0402_00068 C6H8O4 0.69786016 C/C(=C\C(=O)O)/CC(=O)O InChI=1S/C6H8O4/c1-4(2-5(7)8)3-6(9)10/h2H,3H2,1H3,(H,7,8)(H,9,10)/b4-2+ WKRBKYFIJPGYQC-DUXPYHPUSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Fatty Acyls (CHEMONTID:0003909) Fatty acids and conjugates (CHEMONTID:0000262) Branched fatty acids (CHEMONTID:0000338) Methyl-branched fatty acids (CHEMONTID:0003544) +0402_00069 C3H4O3 0.69870144 CC(=O)C(=O)O InChI=1S/C3H4O3/c1-2(4)3(5)6/h1H3,(H,5,6) LCTONWCANYUPML-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Keto acids and derivatives (CHEMONTID:0000389) Alpha-keto acids and derivatives (CHEMONTID:0001113) NA (NA) NA (NA) +0402_00070 C3H7NO4S 0.70002382 C([C@@H](C(=O)O)N)S(=O)O InChI=1S/C3H7NO4S/c4-2(3(5)6)1-9(7)8/h2H,1,4H2,(H,5,6)(H,7,8)/t2-/m0/s1 ADVPTQAUNPRNPO-REOHCLBHSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0402_00071 C9H14N3O7P 0.70148969 C1[C@@H]([C@H](O[C@H]1N2C=CC(=NC2=O)N)COP(=O)(O)O)O InChI=1S/C9H14N3O7P/c10-7-1-2-12(9(14)11-7)8-3-5(13)6(19-8)4-18-20(15,16)17/h1-2,5-6,8,13H,3-4H2,(H2,10,11,14)(H2,15,16,17)/t5-,6+,8+/m0/s1 NCMVOABPESMRCP-SHYZEUOFSA-N Organic compounds (CHEMONTID:0000000) Nucleosides, nucleotides, and analogues (CHEMONTID:0000289) Pyrimidine nucleotides (CHEMONTID:0001509) Pyrimidine deoxyribonucleotides (CHEMONTID:0002148) Pyrimidine deoxyribonucleoside monophosphates (CHEMONTID:0002151) Pyrimidine 2'-deoxyribonucleoside monophosphates (CHEMONTID:0002158) +0402_00072 C3H5NO4 0.70288412 C(C(=O)O)(C(=O)O)N InChI=1S/C3H5NO4/c4-1(2(5)6)3(7)8/h1H,4H2,(H,5,6)(H,7,8) JINBYESILADKFW-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0402_00073 C5H9N3O4 0.70453531 C([C@@H](C(=O)O)N=C(N)N)C(=O)O InChI=1S/C5H9N3O4/c6-5(7)8-2(4(11)12)1-3(9)10/h2H,1H2,(H,9,10)(H,11,12)(H4,6,7,8)/t2-/m0/s1 VVHOUVWJCQOYGG-REOHCLBHSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0402_00074 C7H12O4 0.70512351 CC(CCC(=O)O)CC(=O)O InChI=1S/C7H12O4/c1-5(4-7(10)11)2-3-6(8)9/h5H,2-4H2,1H3,(H,8,9)(H,10,11) SYEOWUNSTUDKGM-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Fatty Acyls (CHEMONTID:0003909) Fatty acids and conjugates (CHEMONTID:0000262) Medium-chain fatty acids (CHEMONTID:0003086) NA (NA) +0402_00075 C2H8NO4P 0.70615054 C(COP(=O)(O)O)N InChI=1S/C2H8NO4P/c3-1-2-7-8(4,5)6/h1-3H2,(H2,4,5,6) SUHOOTKUPISOBE-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Organic phosphoric acids and derivatives (CHEMONTID:0000402) Phosphate esters (CHEMONTID:0000408) Phosphoethanolamines (CHEMONTID:0001266) NA (NA) +0402_00076 C9H15N4O8P 0.70666782 C1=NC(=C(N1[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)O)O)O)N)C(=O)N InChI=1S/C9H15N4O8P/c10-7-4(8(11)16)12-2-13(7)9-6(15)5(14)3(21-9)1-20-22(17,18)19/h2-3,5-6,9,14-15H,1,10H2,(H2,11,16)(H2,17,18,19)/t3-,5-,6-,9-/m1/s1 NOTGFIUVDGNKRI-UUOKFMHZSA-N Organic compounds (CHEMONTID:0000000) Nucleosides, nucleotides, and analogues (CHEMONTID:0000289) Imidazole ribonucleosides and ribonucleotides (CHEMONTID:0001997) 1-ribosyl-imidazolecarboxamides (CHEMONTID:0001420) NA (NA) NA (NA) +0402_00077 C2H8NO3P 0.70674782 C(CP(=O)(O)O)N InChI=1S/C2H8NO3P/c3-1-2-7(4,5)6/h1-3H2,(H2,4,5,6) QQVDJLLNRSOCEL-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Organic phosphonic acids and derivatives (CHEMONTID:0000419) Organic phosphonic acids (CHEMONTID:0001302) NA (NA) NA (NA) +0402_00078 C5H9NO4 0.70687674 C(CC(=O)O)[C@@H](C(=O)O)N InChI=1S/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/t3-/m0/s1 WHUUTDBJXJRKMK-VKHMYHEASA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0402_00079 C6H11NO4 0.70710052 C(C[C@@H](C(=O)O)N)CC(=O)O InChI=1S/C6H11NO4/c7-4(6(10)11)2-1-3-5(8)9/h4H,1-3,7H2,(H,8,9)(H,10,11)/t4-/m0/s1 OYIFNHCXNCRBQI-BYPYZUCNSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0402_00080 C4H7NO4 0.70791862 C([C@@H](C(=O)O)N)C(=O)O InChI=1S/C4H7NO4/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H,6,7)(H,8,9)/t2-/m0/s1 CKLJMWTZIZZHCS-REOHCLBHSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0402_00081 C7H12O4 0.70915407 C(CCC(=O)O)CCC(=O)O InChI=1S/C7H12O4/c8-6(9)4-2-1-3-5-7(10)11/h1-5H2,(H,8,9)(H,10,11) WLJVNTCWHIRURA-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Fatty Acyls (CHEMONTID:0003909) Fatty acids and conjugates (CHEMONTID:0000262) Medium-chain fatty acids (CHEMONTID:0003086) NA (NA) +0402_00082 C15H24N2O17P2 0.70966959 C1=CN(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O InChI=1S/C15H24N2O17P2/c18-3-5-8(20)10(22)12(24)14(32-5)33-36(28,29)34-35(26,27)30-4-6-9(21)11(23)13(31-6)17-2-1-7(19)16-15(17)25/h1-2,5-6,8-14,18,20-24H,3-4H2,(H,26,27)(H,28,29)(H,16,19,25)/t5-,6-,8-,9-,10+,11-,12-,13-,14-/m1/s1 HSCJRCZFDFQWRP-JZMIEXBBSA-N Organic compounds (CHEMONTID:0000000) Nucleosides, nucleotides, and analogues (CHEMONTID:0000289) Pyrimidine nucleotides (CHEMONTID:0001509) Pyrimidine nucleotide sugars (CHEMONTID:0001296) NA (NA) NA (NA) +0402_00083 C6H11NO4 0.70968066 C(CC(C(=O)O)N)CC(=O)O InChI=1S/C6H11NO4/c7-4(6(10)11)2-1-3-5(8)9/h4H,1-3,7H2,(H,8,9)(H,10,11) OYIFNHCXNCRBQI-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0402_00084 C15H24N2O17P2 0.71001705 C1=CN(C(=O)NC1=O)[C@@H]2[C@H]([C@H]([C@@H](O2)COP(=O)(O)OP(=O)(O)OC3[C@H]([C@@H]([C@H]([C@@H](O3)CO)O)O)O)O)O InChI=1S/C15H24N2O17P2/c18-3-5-8(20)10(22)12(24)14(32-5)33-36(28,29)34-35(26,27)30-4-6-9(21)11(23)13(31-6)17-2-1-7(19)16-15(17)25/h1-2,5-6,8-14,18,20-24H,3-4H2,(H,26,27)(H,28,29)(H,16,19,25)/t5-,6-,8-,9-,10+,11-,12-,13-,14?/m0/s1 HSCJRCZFDFQWRP-LPTOLDDLSA-N Organic compounds (CHEMONTID:0000000) Nucleosides, nucleotides, and analogues (CHEMONTID:0000289) Pyrimidine nucleotides (CHEMONTID:0001509) Pyrimidine nucleotide sugars (CHEMONTID:0001296) NA (NA) NA (NA) +0402_00085 C4H8N4O4 0.71162081 C(C(=O)O)(NC(=O)N)NC(=O)N InChI=1S/C4H8N4O4/c5-3(11)7-1(2(9)10)8-4(6)12/h1H,(H,9,10)(H3,5,7,11)(H3,6,8,12) NUCLJNSWZCHRKL-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0402_00086 C7H6O5 0.71195194 C1=C(C=C(C(=C1O)O)O)C(=O)O InChI=1S/C7H6O5/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1-2,8-10H,(H,11,12) LNTHITQWFMADLM-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Benzoic acids and derivatives (CHEMONTID:0000176) Hydroxybenzoic acid derivatives (CHEMONTID:0001248) Gallic acid and derivatives (CHEMONTID:0001251) +0402_00087 C6H10O7 0.71274146 [C@@H]1([C@@H]([C@H](O[C@@H]([C@@H]1O)O)C(=O)O)O)O InChI=1S/C6H10O7/c7-1-2(8)4(5(10)11)13-6(12)3(1)9/h1-4,6-9,12H,(H,10,11)/t1-,2-,3+,4-,6-/m0/s1 AEMOLEFTQBMNLQ-WAXACMCWSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbohydrates and carbohydrate conjugates (CHEMONTID:0000011) Sugar acids and derivatives (CHEMONTID:0000215) Glucuronic acid derivatives (CHEMONTID:0002094) +0402_00088 C10H13N4O8P 0.71615217 C1=NC2=C(C(=O)N1)N=CN2[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O InChI=1S/C10H13N4O8P/c15-6-4(1-21-23(18,19)20)22-10(7(6)16)14-3-13-5-8(14)11-2-12-9(5)17/h2-4,6-7,10,15-16H,1H2,(H,11,12,17)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1 GRSZFWQUAKGDAV-KQYNXXCUSA-N Organic compounds (CHEMONTID:0000000) Nucleosides, nucleotides, and analogues (CHEMONTID:0000289) Purine nucleotides (CHEMONTID:0001506) Purine ribonucleotides (CHEMONTID:0001544) Purine ribonucleoside monophosphates (CHEMONTID:0001617) NA (NA) +0402_00089 C17H27N3O17P2 0.71707072 CC(=O)N[C@@H]1[C@H]([C@H]([C@H](OC1OP(=O)(O)OP(=O)(O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=CC(=O)NC3=O)O)O)CO)O)O InChI=1S/C17H27N3O17P2/c1-6(22)18-10-13(26)11(24)7(4-21)35-16(10)36-39(31,32)37-38(29,30)33-5-8-12(25)14(27)15(34-8)20-3-2-9(23)19-17(20)28/h2-3,7-8,10-16,21,24-27H,4-5H2,1H3,(H,18,22)(H,29,30)(H,31,32)(H,19,23,28)/t7-,8-,10-,11+,12-,13-,14-,15-,16?/m1/s1 LFTYTUAZOPRMMI-LDDHHVEYSA-N Organic compounds (CHEMONTID:0000000) Nucleosides, nucleotides, and analogues (CHEMONTID:0000289) Pyrimidine nucleotides (CHEMONTID:0001509) Pyrimidine nucleotide sugars (CHEMONTID:0001296) NA (NA) NA (NA) +0402_00090 C7H10O5 0.71737469 C1[C@H]([C@@H]([C@@H](C=C1C(=O)O)O)O)O InChI=1S/C7H10O5/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1,4-6,8-10H,2H2,(H,11,12)/t4-,5-,6-/m1/s1 JXOHGGNKMLTUBP-HSUXUTPPSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Alcohols and polyols (CHEMONTID:0000129) Cyclic alcohols and derivatives (CHEMONTID:0001292) Cyclitols and derivatives (CHEMONTID:0002509) +0402_00091 C6H12O7 0.71892462 C([C@H]([C@H]([C@@H]([C@H](C(=O)O)O)O)O)O)O InChI=1S/C6H12O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h2-5,7-11H,1H2,(H,12,13)/t2-,3-,4+,5-/m1/s1 RGHNJXZEOKUKBD-SQOUGZDYSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbohydrates and carbohydrate conjugates (CHEMONTID:0000011) Sugar acids and derivatives (CHEMONTID:0000215) NA (NA) +0402_00092 C16H25N5O16P2 0.71947749 C1=NC2=C(N1[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)O[C@@H]4[C@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O)N=C(NC2=O)N InChI=1S/C16H25N5O16P2/c17-16-19-12-6(13(28)20-16)18-3-21(12)14-10(26)8(24)5(34-14)2-33-38(29,30)37-39(31,32)36-15-11(27)9(25)7(23)4(1-22)35-15/h3-5,7-11,14-15,22-27H,1-2H2,(H,29,30)(H,31,32)(H3,17,19,20,28)/t4-,5-,7-,8-,9+,10-,11+,14-,15-/m1/s1 MVMSCBBUIHUTGJ-GDJBGNAASA-N Organic compounds (CHEMONTID:0000000) Nucleosides, nucleotides, and analogues (CHEMONTID:0000289) Purine nucleotides (CHEMONTID:0001506) Purine nucleotide sugars (CHEMONTID:0001293) NA (NA) NA (NA) +0402_00093 C6H10O7 0.72053251 C(C(=O)C(C(C(C(=O)O)O)O)O)O InChI=1S/C6H10O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h3-5,7,9-11H,1H2,(H,12,13) IZSRJDGCGRAUAR-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Hydroxy acids and derivatives (CHEMONTID:0000472) Medium-chain hydroxy acids and derivatives (CHEMONTID:0000299) NA (NA) NA (NA) +0402_00094 C17H27N3O17P2 0.72168623 CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@@H]1OP(=O)(O)OP(=O)(O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=CC(=O)NC3=O)O)O)CO)O)O InChI=1S/C17H27N3O17P2/c1-6(22)18-10-13(26)11(24)7(4-21)35-16(10)36-39(31,32)37-38(29,30)33-5-8-12(25)14(27)15(34-8)20-3-2-9(23)19-17(20)28/h2-3,7-8,10-16,21,24-27H,4-5H2,1H3,(H,18,22)(H,29,30)(H,31,32)(H,19,23,28)/t7-,8-,10-,11-,12-,13-,14-,15-,16-/m1/s1 LFTYTUAZOPRMMI-CFRASDGPSA-N Organic compounds (CHEMONTID:0000000) Nucleosides, nucleotides, and analogues (CHEMONTID:0000289) Pyrimidine nucleotides (CHEMONTID:0001509) Pyrimidine nucleotide sugars (CHEMONTID:0001296) NA (NA) NA (NA) +0402_00095 C5H9NO4S 0.72248364 C([C@@H](C(=O)O)N)SCC(=O)O InChI=1S/C5H9NO4S/c6-3(5(9)10)1-11-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/t3-/m0/s1 GBFLZEXEOZUWRN-VKHMYHEASA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0402_00096 C8H6O4 0.72311771 C1=CC=C(C(=C1)C(=O)O)C(=O)O InChI=1S/C8H6O4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-4H,(H,9,10)(H,11,12) XNGIFLGASWRNHJ-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Benzoic acids and derivatives (CHEMONTID:0000176) Benzoic acids (CHEMONTID:0002565) NA (NA) +0402_00097 C6H11NO4 0.72317617 CN[C@@H](CCC(=O)O)C(=O)O InChI=1S/C6H11NO4/c1-7-4(6(10)11)2-3-5(8)9/h4,7H,2-3H2,1H3,(H,8,9)(H,10,11)/t4-/m0/s1 XLBVNMSMFQMKEY-BYPYZUCNSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0402_00098 C6H8O6 0.7236814 C([C@@H]([C@@H]1C(=C(C(=O)O1)O)O)O)O InChI=1S/C6H8O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2,5,7-10H,1H2/t2-,5+/m0/s1 CIWBSHSKHKDKBQ-JLAZNSOCSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Dihydrofurans (CHEMONTID:0001983) Furanones (CHEMONTID:0001982) Butenolides (CHEMONTID:0002223) NA (NA) +0402_00099 C5H4N2O4 0.72409499 C1=C(C(=O)NC(=O)N1)C(=O)O InChI=1S/C5H4N2O4/c8-3-2(4(9)10)1-6-5(11)7-3/h1H,(H,9,10)(H2,6,7,8,11) ZXYAAVBXHKCJJB-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Diazines (CHEMONTID:0001346) Pyrimidines and pyrimidine derivatives (CHEMONTID:0000075) Pyrimidinecarboxylic acids and derivatives (CHEMONTID:0001319) Pyrimidinecarboxylic acids (CHEMONTID:0002415) +0402_00100 C10H14N5O8P 0.72523174 C1=NC2=C(N1[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O)N=C(NC2=O)N InChI=1S/C10H14N5O8P/c11-10-13-7-4(8(18)14-10)12-2-15(7)9-6(17)5(16)3(23-9)1-22-24(19,20)21/h2-3,5-6,9,16-17H,1H2,(H2,19,20,21)(H3,11,13,14,18)/t3-,5-,6-,9-/m1/s1 RQFCJASXJCIDSX-UUOKFMHZSA-N Organic compounds (CHEMONTID:0000000) Nucleosides, nucleotides, and analogues (CHEMONTID:0000289) Purine nucleotides (CHEMONTID:0001506) Purine ribonucleotides (CHEMONTID:0001544) Purine ribonucleoside monophosphates (CHEMONTID:0001617) NA (NA) +0402_00101 C3H5NO3 0.72531171 C(C(=O)O)NC=O InChI=1S/C3H5NO3/c5-2-4-1-3(6)7/h2H,1H2,(H,4,5)(H,6,7) UGJBHEZMOKVTIM-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0402_00102 C3H6O4 0.72570111 C([C@H](C(=O)O)O)O InChI=1S/C3H6O4/c4-1-2(5)3(6)7/h2,4-5H,1H2,(H,6,7)/t2-/m1/s1 RBNPOMFGQQGHHO-UWTATZPHSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbohydrates and carbohydrate conjugates (CHEMONTID:0000011) Sugar acids and derivatives (CHEMONTID:0000215) NA (NA) +0402_00103 C7H14N2O4S 0.72843052 C(CSC[C@@H](C(=O)O)N)[C@@H](C(=O)O)N InChI=1S/C7H14N2O4S/c8-4(6(10)11)1-2-14-3-5(9)7(12)13/h4-5H,1-3,8-9H2,(H,10,11)(H,12,13)/t4-,5-/m0/s1 ILRYLPWNYFXEMH-WHFBIAKZSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0402_00104 C6H13NO8S 0.72856809 C([C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O)N)O)O)OS(=O)(=O)O InChI=1S/C6H13NO8S/c7-3-5(9)4(8)2(15-6(3)10)1-14-16(11,12)13/h2-6,8-10H,1,7H2,(H,11,12,13)/t2-,3-,4-,5-,6-/m1/s1 MTDHILKWIRSIHB-QZABAPFNSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbohydrates and carbohydrate conjugates (CHEMONTID:0000011) Monosaccharides (CHEMONTID:0001540) Hexoses (CHEMONTID:0001498) +0402_00105 C7H12O6 0.72900387 C1[C@H](C([C@@H](CC1(C(=O)O)O)O)O)O InChI=1S/C7H12O6/c8-3-1-7(13,6(11)12)2-4(9)5(3)10/h3-5,8-10,13H,1-2H2,(H,11,12)/t3-,4-,5?,7?/m1/s1 AAWZDTNXLSGCEK-LNVDRNJUSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Alcohols and polyols (CHEMONTID:0000129) Cyclic alcohols and derivatives (CHEMONTID:0001292) Cyclitols and derivatives (CHEMONTID:0002509) +0402_00106 C8H8O5 0.72980406 C1=CC(=C(C=C1C(C(=O)O)O)O)O InChI=1S/C8H8O5/c9-5-2-1-4(3-6(5)10)7(11)8(12)13/h1-3,7,9-11H,(H,12,13) RGHMISIYKIHAJW-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Phenols (CHEMONTID:0000134) Benzenediols (CHEMONTID:0001286) Catechols (CHEMONTID:0000135) NA (NA) +0402_00107 C7H6O6S 0.73051842 C1=CC(=C(C=C1S(=O)(=O)O)C(=O)O)O InChI=1S/C7H6O6S/c8-6-2-1-4(14(11,12)13)3-5(6)7(9)10/h1-3,8H,(H,9,10)(H,11,12,13) YCPXWRQRBFJBPZ-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Benzenesulfonic acids and derivatives (CHEMONTID:0000032) Sulfobenzoic acids (CHEMONTID:0000034) 3-sulfobenzoic acids (CHEMONTID:0002761) +0402_00108 C10H15N5O10P2 0.73087374 C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)O)O)O)N InChI=1S/C10H15N5O10P2/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(24-10)1-23-27(21,22)25-26(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1 XTWYTFMLZFPYCI-KQYNXXCUSA-N Organic compounds (CHEMONTID:0000000) Nucleosides, nucleotides, and analogues (CHEMONTID:0000289) Purine nucleotides (CHEMONTID:0001506) Purine ribonucleotides (CHEMONTID:0001544) Purine ribonucleoside diphosphates (CHEMONTID:0001618) NA (NA) +0402_00109 C7H12O5 0.73144847 CC(C)[C@@](CC(=O)O)(C(=O)O)O InChI=1S/C7H12O5/c1-4(2)7(12,6(10)11)3-5(8)9/h4,12H,3H2,1-2H3,(H,8,9)(H,10,11)/t7-/m0/s1 BITYXLXUCSKTJS-ZETCQYMHSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Fatty Acyls (CHEMONTID:0003909) Fatty acids and conjugates (CHEMONTID:0000262) Hydroxy fatty acids (CHEMONTID:0000341) NA (NA) +0402_00110 C10H15N5O10P2 0.73171704 C1[C@@H]([C@H](O[C@H]1N2C=NC3=C2N=C(NC3=O)N)COP(=O)(O)OP(=O)(O)O)O InChI=1S/C10H15N5O10P2/c11-10-13-8-7(9(17)14-10)12-3-15(8)6-1-4(16)5(24-6)2-23-27(21,22)25-26(18,19)20/h3-6,16H,1-2H2,(H,21,22)(H2,18,19,20)(H3,11,13,14,17)/t4-,5+,6+/m0/s1 CIKGWCTVFSRMJU-KVQBGUIXSA-N Organic compounds (CHEMONTID:0000000) Nucleosides, nucleotides, and analogues (CHEMONTID:0000289) Purine nucleotides (CHEMONTID:0001506) Purine deoxyribonucleotides (CHEMONTID:0002134) Purine deoxyribonucleoside diphosphates (CHEMONTID:0002136) Purine 2'-deoxyribonucleoside diphosphates (CHEMONTID:0002139) +0402_00111 C14H26N4O11P2 0.73177934 C[N+](C)(C)CCOP(=O)([O-])OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=CC(=NC2=O)N)O)O InChI=1S/C14H26N4O11P2/c1-18(2,3)6-7-26-30(22,23)29-31(24,25)27-8-9-11(19)12(20)13(28-9)17-5-4-10(15)16-14(17)21/h4-5,9,11-13,19-20H,6-8H2,1-3H3,(H3-,15,16,21,22,23,24,25)/t9-,11-,12-,13-/m1/s1 RZZPDXZPRHQOCG-OJAKKHQRSA-N Organic compounds (CHEMONTID:0000000) Nucleosides, nucleotides, and analogues (CHEMONTID:0000289) Pyrimidine nucleotides (CHEMONTID:0001509) Pyrimidine ribonucleotides (CHEMONTID:0002147) Pyrimidine ribonucleoside diphosphates (CHEMONTID:0001621) NA (NA) +0402_00112 C10H16N5O12P3 0.73582637 C1[C@@H]([C@H](O[C@H]1N2C=NC3=C(N=CN=C32)N)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O InChI=1S/C10H16N5O12P3/c11-9-8-10(13-3-12-9)15(4-14-8)7-1-5(16)6(25-7)2-24-29(20,21)27-30(22,23)26-28(17,18)19/h3-7,16H,1-2H2,(H,20,21)(H,22,23)(H2,11,12,13)(H2,17,18,19)/t5-,6+,7+/m0/s1 SUYVUBYJARFZHO-RRKCRQDMSA-N Organic compounds (CHEMONTID:0000000) Nucleosides, nucleotides, and analogues (CHEMONTID:0000289) Purine nucleotides (CHEMONTID:0001506) Purine deoxyribonucleotides (CHEMONTID:0002134) Purine deoxyribonucleoside triphosphates (CHEMONTID:0002137) Purine 2'-deoxyribonucleoside triphosphates (CHEMONTID:0002145) +0402_00113 C7H8O5 0.73606761 C1[C@H]([C@@H](C(=O)C=C1C(=O)O)O)O InChI=1S/C7H8O5/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1,5-6,9-10H,2H2,(H,11,12)/t5-,6-/m1/s1 SLWWJZMPHJJOPH-PHDIDXHHSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbonyl compounds (CHEMONTID:0001831) Ketones (CHEMONTID:0000118) Cyclic ketones (CHEMONTID:0003487) +0402_00114 C4H8N2O3 0.7367589 C(CNC(=O)N)C(=O)O InChI=1S/C4H8N2O3/c5-4(9)6-2-1-3(7)8/h1-2H2,(H,7,8)(H3,5,6,9) JSJWCHRYRHKBBW-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Organic carbonic acids and derivatives (CHEMONTID:0000364) Ureas (CHEMONTID:0000517) NA (NA) NA (NA) +0402_00115 C7H14N2O4 0.73704486 C(C[C@@H](C(=O)O)N)C[C@@H](C(=O)O)N InChI=1S/C7H14N2O4/c8-4(6(10)11)2-1-3-5(9)7(12)13/h4-5H,1-3,8-9H2,(H,10,11)(H,12,13)/t4-,5-/m0/s1 GMKMEZVLHJARHF-WHFBIAKZSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0402_00116 C4H8N2O3 0.73811201 C(C(=O)NCC(=O)O)N InChI=1S/C4H8N2O3/c5-1-3(7)6-2-4(8)9/h1-2,5H2,(H,6,7)(H,8,9) YMAWOPBAYDPSLA-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Peptides (CHEMONTID:0000348) Dipeptides (CHEMONTID:0004830) +0402_00117 C3H6O3 0.73991277 C[C@H](C(=O)O)O InChI=1S/C3H6O3/c1-2(4)3(5)6/h2,4H,1H3,(H,5,6)/t2-/m1/s1 JVTAAEKCZFNVCJ-UWTATZPHSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Hydroxy acids and derivatives (CHEMONTID:0000472) Alpha hydroxy acids and derivatives (CHEMONTID:0001359) NA (NA) NA (NA) +0402_00118 C11H19NO9 0.74010035 CC(=O)N[C@@H]1[C@H](CC(O[C@H]1[C@@H]([C@@H](CO)O)O)(C(=O)O)O)O InChI=1S/C11H19NO9/c1-4(14)12-7-5(15)2-11(20,10(18)19)21-9(7)8(17)6(16)3-13/h5-9,13,15-17,20H,2-3H2,1H3,(H,12,14)(H,18,19)/t5-,6+,7+,8+,9+,11?/m0/s1 SQVRNKJHWKZAKO-LUWBGTNYSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbohydrates and carbohydrate conjugates (CHEMONTID:0000011) Sugar acids and derivatives (CHEMONTID:0000215) Sugar amino acids and derivatives (CHEMONTID:0001366) +0402_00119 C3H7NO2S 0.74062784 C([C@@H](C(=O)O)N)S InChI=1S/C3H7NO2S/c4-2(1-7)3(5)6/h2,7H,1,4H2,(H,5,6)/t2-/m0/s1 XUJNEKJLAYXESH-REOHCLBHSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0402_00120 C8H13NO6 0.74246605 C(COC(=O)CCC(=O)O)[C@@H](C(=O)O)N InChI=1S/C8H13NO6/c9-5(8(13)14)3-4-15-7(12)2-1-6(10)11/h5H,1-4,9H2,(H,10,11)(H,13,14)/t5-/m0/s1 GNISQJGXJIDKDJ-YFKPBYRVSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0402_00121 C4H8O4 0.74469894 C(CO)C(C(=O)O)O InChI=1S/C4H8O4/c5-2-1-3(6)4(7)8/h3,5-6H,1-2H2,(H,7,8) UFYGCFHQAXXBCF-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Hydroxy acids and derivatives (CHEMONTID:0000472) Short-chain hydroxy acids and derivatives (CHEMONTID:0000266) NA (NA) NA (NA) +0402_00122 C3H6O3 0.74775942 C[C@@H](C(=O)O)O InChI=1S/C3H6O3/c1-2(4)3(5)6/h2,4H,1H3,(H,5,6)/t2-/m0/s1 JVTAAEKCZFNVCJ-REOHCLBHSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Hydroxy acids and derivatives (CHEMONTID:0000472) Alpha hydroxy acids and derivatives (CHEMONTID:0001359) NA (NA) NA (NA) +0402_00123 C6H13NO6 0.74975179 C([C@H]([C@H]([C@@H]([C@H](C(=O)O)N)O)O)O)O InChI=1S/C6H13NO6/c7-3(6(12)13)5(11)4(10)2(9)1-8/h2-5,8-11H,1,7H2,(H,12,13)/t2-,3-,4-,5-/m1/s1 UFYKDFXCZBTLOO-TXICZTDVSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0402_00124 C4H8N2O3 0.75000692 C([C@@H](C(=O)O)N)C(=O)N InChI=1S/C4H8N2O3/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H2,6,7)(H,8,9)/t2-/m0/s1 DCXYFEDJOCDNAF-REOHCLBHSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0402_00125 C5H12N2O3S 0.75300502 CS(=N)(=O)CC[C@@H](C(=O)O)N InChI=1S/C5H12N2O3S/c1-11(7,10)3-2-4(6)5(8)9/h4,7H,2-3,6H2,1H3,(H,8,9)/t4-,11?/m0/s1 SXTAYKAGBXMACB-DPVSGNNYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0402_00126 C2H7NO3S 0.75348217 C(CS(=O)(=O)O)N 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0.77778667 CNCC(=O)O InChI=1S/C3H7NO2/c1-4-2-3(5)6/h4H,2H2,1H3,(H,5,6) FSYKKLYZXJSNPZ-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0402_00143 C4H7NO2 0.77783079 C1CC1(C(=O)O)N InChI=1S/C4H7NO2/c5-4(1-2-4)3(6)7/h1-2,5H2,(H,6,7) PAJPWUMXBYXFCZ-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0402_00144 C6H14N2O3 0.77966641 C(C[C@@H](C(=O)O)N)[C@H](CN)O InChI=1S/C6H14N2O3/c7-3-4(9)1-2-5(8)6(10)11/h4-5,9H,1-3,7-8H2,(H,10,11)/t4-,5+/m1/s1 YSMODUONRAFBET-UHNVWZDZSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0402_00145 C4H7NO3 0.78003091 CC(=O)NCC(=O)O InChI=1S/C4H7NO3/c1-3(6)5-2-4(7)8/h2H2,1H3,(H,5,6)(H,7,8) OKJIRPAQVSHGFK-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0402_00146 C8H20NO6P 0.78090177 C[N+](C)(C)CCOP(=O)([O-])OC[C@H](CO)O InChI=1S/C8H20NO6P/c1-9(2,3)4-5-14-16(12,13)15-7-8(11)6-10/h8,10-11H,4-7H2,1-3H3/t8-/m0/s1 SUHOQUVVVLNYQR-QMMMGPOBSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules 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(CHEMONTID:0000060) +0402_00149 C6H12O6 0.78288231 [2H][C@@]1([C@]([C@@](OC([C@]1([2H])O)([2H])O)([2H])C([2H])([2H])O)([2H])O)O InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4+,5-,6?/m1/s1/i1D2,2D,3D,4D,5D,6D WQZGKKKJIJFFOK-QCQRZMBHSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Fatty Acyls (CHEMONTID:0003909) Fatty acyl glycosides (CHEMONTID:0001766) Fatty acyl glycosides of mono- and disaccharides (CHEMONTID:0003861) NA (NA) +0402_00150 C5H12N2O2 0.78358687 C(C[C@@H](C(=O)O)N)CN InChI=1S/C5H12N2O2/c6-3-1-2-4(7)5(8)9/h4H,1-3,6-7H2,(H,8,9)/t4-/m0/s1 AHLPHDHHMVZTML-BYPYZUCNSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0402_00151 C5H9NO3 0.78424664 C1[C@H](CN[C@@H]1C(=O)O)O InChI=1S/C5H9NO3/c7-3-1-4(5(8)9)6-2-3/h3-4,6-7H,1-2H2,(H,8,9)/t3-,4+/m1/s1 PMMYEEVYMWASQN-DMTCNVIQSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0402_00152 C5H7NO3 0.78642912 C1CC(=O)NC1C(=O)O InChI=1S/C5H7NO3/c7-4-2-1-3(6-4)5(8)9/h3H,1-2H2,(H,6,7)(H,8,9) ODHCTXKNWHHXJC-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0402_00153 C8H20NO6P 0.78713527 C[N+](C)(C)CCOP(=O)([O-])OC[C@@H](CO)O 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and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0402_00158 C6H14O6 0.79393002 C([C@H]([C@@H]([C@@H]([C@H](CO)O)O)O)O)O InChI=1S/C6H14O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3-12H,1-2H2/t3-,4+,5+,6- FBPFZTCFMRRESA-GUCUJZIJSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbohydrates and carbohydrate conjugates (CHEMONTID:0000011) Sugar alcohols (CHEMONTID:0002210) NA (NA) +0402_00159 C6H14N2O2 0.79432461 C(CCN)C[C@@H](C(=O)O)N InChI=1S/C6H14N2O2/c7-4-2-1-3-5(8)6(9)10/h5H,1-4,7-8H2,(H,9,10)/t5-/m0/s1 KDXKERNSBIXSRK-YFKPBYRVSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0402_00160 C7H7NO3 0.79562894 C1=CC(=C(C=C1C(=O)O)N)O InChI=1S/C7H7NO3/c8-5-3-4(7(10)11)1-2-6(5)9/h1-3,9H,8H2,(H,10,11) MRBKRZAPGUCWOS-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Benzoic acids and derivatives (CHEMONTID:0000176) Hydroxybenzoic acid derivatives (CHEMONTID:0001248) NA (NA) +0402_00161 C6H13N3O3 0.79597067 C(C[C@@H](C(=O)O)N)CNC(=O)N InChI=1S/C6H13N3O3/c7-4(5(10)11)2-1-3-9-6(8)12/h4H,1-3,7H2,(H,10,11)(H3,8,9,12)/t4-/m0/s1 RHGKLRLOHDJJDR-BYPYZUCNSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0402_00162 C6H12O6 0.79656664 C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O)O)O)O)O InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4+,5-,6+/m1/s1 WQZGKKKJIJFFOK-DVKNGEFBSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbohydrates and carbohydrate conjugates (CHEMONTID:0000011) Monosaccharides (CHEMONTID:0001540) Hexoses (CHEMONTID:0001498) +0402_00163 C7H6O4 0.79669012 C1=CC(=C(C=C1C(=O)O)O)O InChI=1S/C7H6O4/c8-5-2-1-4(7(10)11)3-6(5)9/h1-3,8-9H,(H,10,11) YQUVCSBJEUQKSH-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Benzoic acids and derivatives (CHEMONTID:0000176) Hydroxybenzoic acid derivatives (CHEMONTID:0001248) NA (NA) +0402_00164 C4H8O3 0.79775357 C[C@H](CO)C(=O)O InChI=1S/C4H8O3/c1-3(2-5)4(6)7/h3,5H,2H2,1H3,(H,6,7)/t3-/m1/s1 DBXBTMSZEOQQDU-GSVOUGTGSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Hydroxy acids and derivatives (CHEMONTID:0000472) Beta hydroxy acids and derivatives (CHEMONTID:0001713) NA (NA) NA (NA) +0402_00165 C5H10O5 0.79777564 C1[C@H]([C@@H]([C@H](C(O1)O)O)O)O InChI=1S/C5H10O5/c6-2-1-10-5(9)4(8)3(2)7/h2-9H,1H2/t2-,3+,4-,5?/m1/s1 SRBFZHDQGSBBOR-IOVATXLUSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbohydrates and carbohydrate conjugates (CHEMONTID:0000011) Monosaccharides (CHEMONTID:0001540) Pentoses (CHEMONTID:0001497) +0402_00166 C4H6N4O3 0.79901004 C1(C(=O)NC(=O)N1)NC(=O)N InChI=1S/C4H6N4O3/c5-3(10)6-1-2(9)8-4(11)7-1/h1H,(H3,5,6,10)(H2,7,8,9,11) POJWUDADGALRAB-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Azoles (CHEMONTID:0000436) Imidazoles (CHEMONTID:0000078) NA (NA) NA (NA) +0402_00167 C6H14O6 0.80024919 C([C@H]([C@H]([C@@H]([C@@H](CO)O)O)O)O)O InChI=1S/C6H14O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3-12H,1-2H2/t3-,4-,5-,6-/m1/s1 FBPFZTCFMRRESA-KVTDHHQDSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbohydrates and carbohydrate conjugates (CHEMONTID:0000011) Sugar alcohols (CHEMONTID:0002210) NA (NA) +0402_00168 C3H7N3O2 0.80138311 C(C(=O)O)N=C(N)N InChI=1S/C3H7N3O2/c4-3(5)6-1-2(7)8/h1H2,(H,7,8)(H4,4,5,6) BPMFZUMJYQTVII-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0402_00169 C6H13NO5 0.80231774 C([C@@H]1[C@H]([C@@H]([C@H](C(O1)O)N)O)O)O InChI=1S/C6H13NO5/c7-3-5(10)4(9)2(1-8)12-6(3)11/h2-6,8-11H,1,7H2/t2-,3-,4-,5-,6?/m1/s1 MSWZFWKMSRAUBD-IVMDWMLBSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbohydrates and carbohydrate conjugates (CHEMONTID:0000011) Monosaccharides (CHEMONTID:0001540) Hexoses (CHEMONTID:0001498) +0402_00170 C6H12O6 0.80256557 C1[C@H]([C@H]([C@@H](C(O1)(CO)O)O)O)O InChI=1S/C6H12O6/c7-2-6(11)5(10)4(9)3(8)1-12-6/h3-5,7-11H,1-2H2/t3-,4-,5+,6?/m1/s1 LKDRXBCSQODPBY-VRPWFDPXSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbohydrates and carbohydrate conjugates (CHEMONTID:0000011) Monosaccharides (CHEMONTID:0001540) NA (NA) +0402_00171 C7H15NO2 0.80271016 C[N+](C)(C)CCCC(=O)[O-] InChI=1S/C7H15NO2/c1-8(2,3)6-4-5-7(9)10/h4-6H2,1-3H3 JHPNVNIEXXLNTR-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Fatty Acyls (CHEMONTID:0003909) Fatty acids and conjugates (CHEMONTID:0000262) Straight chain fatty acids (CHEMONTID:0000333) NA (NA) +0402_00172 C5H12O5 0.80314176 C(C(C(C(CO)O)O)O)O InChI=1S/C5H12O5/c6-1-3(8)5(10)4(9)2-7/h3-10H,1-2H2 HEBKCHPVOIAQTA-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbohydrates and carbohydrate conjugates (CHEMONTID:0000011) Sugar alcohols (CHEMONTID:0002210) NA (NA) +0402_00173 C4H8O3 0.80397707 CC(CC(=O)O)O InChI=1S/C4H8O3/c1-3(5)2-4(6)7/h3,5H,2H2,1H3,(H,6,7) WHBMMWSBFZVSSR-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Hydroxy acids and derivatives (CHEMONTID:0000472) Beta hydroxy acids and derivatives (CHEMONTID:0001713) NA (NA) NA (NA) +0402_00174 C4H9NO2 0.80552464 CC(C)(C(=O)O)N InChI=1S/C4H9NO2/c1-4(2,5)3(6)7/h5H2,1-2H3,(H,6,7) FUOOLUPWFVMBKG-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0402_00175 C5H12O5 0.80783216 C([C@H](C([C@H](CO)O)O)O)O InChI=1S/C5H12O5/c6-1-3(8)5(10)4(9)2-7/h3-10H,1-2H2/t3-,4+,5? HEBKCHPVOIAQTA-NGQZWQHPSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbohydrates and carbohydrate conjugates (CHEMONTID:0000011) Sugar alcohols (CHEMONTID:0002210) NA (NA) +0402_00176 C4H9NO2 0.80806639 CCC(C(=O)O)N InChI=1S/C4H9NO2/c1-2-3(5)4(6)7/h3H,2,5H2,1H3,(H,6,7) QWCKQJZIFLGMSD-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0402_00177 C4H9NO2 0.80813931 CC(CN)C(=O)O InChI=1S/C4H9NO2/c1-3(2-5)4(6)7/h3H,2,5H2,1H3,(H,6,7) QCHPKSFMDHPSNR-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Beta amino acids and derivatives (CHEMONTID:0001878) +0402_00178 C6H12O6 0.80871304 C([C@@H]1[C@H]([C@@H]([C@@H](C(O1)O)O)O)O)O InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4+,5+,6?/m1/s1 WQZGKKKJIJFFOK-QTVWNMPRSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbohydrates and carbohydrate conjugates (CHEMONTID:0000011) Monosaccharides (CHEMONTID:0001540) Hexoses (CHEMONTID:0001498) +0402_00179 C5H7NO3 0.80899677 C1CC(=O)N[C@H]1C(=O)O InChI=1S/C5H7NO3/c7-4-2-1-3(6-4)5(8)9/h3H,1-2H2,(H,6,7)(H,8,9)/t3-/m1/s1 ODHCTXKNWHHXJC-GSVOUGTGSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0402_00180 C5H11NO2 0.80931427 C[N+](C)(C)CC(=O)[O-] InChI=1S/C5H11NO2/c1-6(2,3)4-5(7)8/h4H2,1-3H3 KWIUHFFTVRNATP-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0402_00181 C5H12O5 0.80986447 C([C@@H](C([C@H](CO)O)O)O)O InChI=1S/C5H12O5/c6-1-3(8)5(10)4(9)2-7/h3-10H,1-2H2/t3-,4-/m0/s1 HEBKCHPVOIAQTA-IMJSIDKUSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbohydrates and carbohydrate conjugates (CHEMONTID:0000011) Sugar alcohols (CHEMONTID:0002210) NA (NA) +0402_00182 C5H10O5 0.80988347 C1C(C(C(C(O1)O)O)O)O InChI=1S/C5H10O5/c6-2-1-10-5(9)4(8)3(2)7/h2-9H,1H2 SRBFZHDQGSBBOR-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbohydrates and carbohydrate conjugates (CHEMONTID:0000011) Monosaccharides (CHEMONTID:0001540) Pentoses (CHEMONTID:0001497) +0402_00183 C5H4N2O4 0.81065292 C1=C(NC(=O)NC1=O)C(=O)O InChI=1S/C5H4N2O4/c8-3-1-2(4(9)10)6-5(11)7-3/h1H,(H,9,10)(H2,6,7,8,11) PXQPEWDEAKTCGB-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Diazines (CHEMONTID:0001346) Pyrimidines and pyrimidine derivatives (CHEMONTID:0000075) Pyrimidinecarboxylic acids and derivatives (CHEMONTID:0001319) Pyrimidinecarboxylic acids (CHEMONTID:0002415) +0402_00184 C7H7NO3 0.81197856 C1=C(C=C(C=C1N)O)C(=O)O InChI=1S/C7H7NO3/c8-5-1-4(7(10)11)2-6(9)3-5/h1-3,9H,8H2,(H,10,11) QPEJHSFTZVMSJH-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Benzoic acids and derivatives (CHEMONTID:0000176) Hydroxybenzoic acid derivatives (CHEMONTID:0001248) NA (NA) +0402_00185 C5H11NO2 0.81223356 C(CCN)CC(=O)O InChI=1S/C5H11NO2/c6-4-2-1-3-5(7)8/h1-4,6H2,(H,7,8) JJMDCOVWQOJGCB-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Delta amino acids and derivatives (CHEMONTID:0001879) +0402_00186 C9H13N2O8P 0.81333284 C1[C@@H]([C@H](O[C@H]1N2C=CC(=O)NC2=O)COP(=O)(O)O)O InChI=1S/C9H13N2O8P/c12-5-3-8(11-2-1-7(13)10-9(11)14)19-6(5)4-18-20(15,16)17/h1-2,5-6,8,12H,3-4H2,(H,10,13,14)(H2,15,16,17)/t5-,6+,8+/m0/s1 JSRLJPSBLDHEIO-SHYZEUOFSA-N Organic compounds (CHEMONTID:0000000) Nucleosides, nucleotides, and analogues (CHEMONTID:0000289) Pyrimidine nucleotides (CHEMONTID:0001509) Pyrimidine deoxyribonucleotides (CHEMONTID:0002148) Pyrimidine deoxyribonucleoside monophosphates (CHEMONTID:0002151) Pyrimidine 2'-deoxyribonucleoside monophosphates (CHEMONTID:0002158) +0402_00187 C6H12O6 0.81569634 C([C@@H]([C@H]([C@@H](C(=O)CO)O)O)O)O InChI=1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3,5-9,11-12H,1-2H2/t3-,5+,6+/m0/s1 BJHIKXHVCXFQLS-OTWZMJIISA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbohydrates and carbohydrate conjugates (CHEMONTID:0000011) Monosaccharides (CHEMONTID:0001540) NA (NA) +0402_00188 C5H6N2O2 0.81652406 C1=C(NC=N1)CC(=O)O InChI=1S/C5H6N2O2/c8-5(9)1-4-2-6-3-7-4/h2-3H,1H2,(H,6,7)(H,8,9) PRJKNHOMHKJCEJ-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Azoles (CHEMONTID:0000436) Imidazoles (CHEMONTID:0000078) Substituted imidazoles (CHEMONTID:0002310) Imidazolyl carboxylic acids and derivatives (CHEMONTID:0001227) +0402_00189 C8H9NO3 0.817778 C1=CC(=CC=C1[C@@H](C(=O)O)N)O InChI=1S/C8H9NO3/c9-7(8(11)12)5-1-3-6(10)4-2-5/h1-4,7,10H,9H2,(H,11,12)/t7-/m0/s1 LJCWONGJFPCTTL-ZETCQYMHSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0402_00190 C12H22O11 0.81784319 C([C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2O)O)O)CO)O)O)O)O InChI=1S/C12H22O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-20H,1-2H2/t3-,4-,5+,6+,7-,8-,9-,10-,11-,12+/m1/s1 GUBGYTABKSRVRQ-DCSYEGIMSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbohydrates and carbohydrate conjugates (CHEMONTID:0000011) Glycosyl compounds (CHEMONTID:0002105) O-glycosyl compounds (CHEMONTID:0002207) +0402_00191 C6H5NO3 0.81891042 C1=CC(=O)NC=C1C(=O)O InChI=1S/C6H5NO3/c8-5-2-1-4(3-7-5)6(9)10/h1-3H,(H,7,8)(H,9,10) BLHCMGRVFXRYRN-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Pyridines and derivatives (CHEMONTID:0000089) Pyridinecarboxylic acids and derivatives (CHEMONTID:0001322) Pyridinecarboxylic acids (CHEMONTID:0002414) NA (NA) +0402_00192 C6H12O6 0.82050089 C([C@@H]1[C@H]([C@H]([C@H](C(O1)O)O)O)O)O InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4-,5-,6?/m1/s1 WQZGKKKJIJFFOK-IVMDWMLBSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbohydrates and carbohydrate conjugates (CHEMONTID:0000011) Monosaccharides (CHEMONTID:0001540) Hexoses (CHEMONTID:0001498) +0402_00193 C4H9NO2 0.82149127 CN(C)CC(=O)O InChI=1S/C4H9NO2/c1-5(2)3-4(6)7/h3H2,1-2H3,(H,6,7) FFDGPVCHZBVARC-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0402_00194 C6H10O6 0.82231571 C([C@@H]([C@@H]1[C@@H]([C@@H](C(=O)O1)O)O)O)O InChI=1S/C6H10O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2-5,7-10H,1H2/t2-,3+,4-,5+/m0/s1 SXZYCXMUPBBULW-SKNVOMKLSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Lactones (CHEMONTID:0000050) Gamma butyrolactones (CHEMONTID:0001245) NA (NA) NA (NA) +0402_00195 C8H8O4 0.82272947 C1=CC(=CC=C1C(C(=O)O)O)O InChI=1S/C8H8O4/c9-6-3-1-5(2-4-6)7(10)8(11)12/h1-4,7,9-10H,(H,11,12) YHXHKYRQLYQUIH-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Phenols (CHEMONTID:0000134) 1-hydroxy-2-unsubstituted benzenoids (CHEMONTID:0004646) NA (NA) NA (NA) +0402_00196 C5H10O5 0.82277386 C1[C@H]([C@H]([C@H](C(O1)O)O)O)O InChI=1S/C5H10O5/c6-2-1-10-5(9)4(8)3(2)7/h2-9H,1H2/t2-,3-,4-,5?/m1/s1 SRBFZHDQGSBBOR-SOOFDHNKSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbohydrates and carbohydrate conjugates (CHEMONTID:0000011) Monosaccharides (CHEMONTID:0001540) Pentoses (CHEMONTID:0001497) +0402_00197 C4H10O4 0.82332537 C([C@H]([C@@H](CO)O)O)O InChI=1S/C4H10O4/c5-1-3(7)4(8)2-6/h3-8H,1-2H2/t3-,4-/m1/s1 UNXHWFMMPAWVPI-QWWZWVQMSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbohydrates and carbohydrate conjugates (CHEMONTID:0000011) Sugar alcohols (CHEMONTID:0002210) NA (NA) +0402_00198 C4H10O4 0.82344106 C([C@H]([C@H](CO)O)O)O InChI=1S/C4H10O4/c5-1-3(7)4(8)2-6/h3-8H,1-2H2/t3-,4+ UNXHWFMMPAWVPI-ZXZARUISSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbohydrates and carbohydrate conjugates (CHEMONTID:0000011) Sugar alcohols (CHEMONTID:0002210) NA (NA) +0402_00199 C4H9NO2 0.82423575 CC[C@H](C(=O)O)N InChI=1S/C4H9NO2/c1-2-3(5)4(6)7/h3H,2,5H2,1H3,(H,6,7)/t3-/m1/s1 QWCKQJZIFLGMSD-GSVOUGTGSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0402_00200 C6H12O6 0.82446234 C1[C@H]([C@@H]([C@@H](C(O1)(CO)O)O)O)O InChI=1S/C6H12O6/c7-2-6(11)5(10)4(9)3(8)1-12-6/h3-5,7-11H,1-2H2/t3-,4+,5+,6?/m1/s1 LKDRXBCSQODPBY-OEXCPVAWSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbohydrates and carbohydrate conjugates (CHEMONTID:0000011) Monosaccharides (CHEMONTID:0001540) NA (NA) +0402_00201 C8H15NO6 0.82548797 CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O)CO)O)O InChI=1S/C8H15NO6/c1-3(11)9-5-7(13)6(12)4(2-10)15-8(5)14/h4-8,10,12-14H,2H2,1H3,(H,9,11)/t4-,5-,6-,7-,8-/m1/s1 OVRNDRQMDRJTHS-FMDGEEDCSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbohydrates and carbohydrate conjugates (CHEMONTID:0000011) Aminosaccharides (CHEMONTID:0003305) Amino sugars (CHEMONTID:0001148) +0402_00202 C8H14O4 0.82623569 C(CCCC(=O)O)CCC(=O)O InChI=1S/C8H14O4/c9-7(10)5-3-1-2-4-6-8(11)12/h1-6H2,(H,9,10)(H,11,12) TYFQFVWCELRYAO-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Fatty Acyls (CHEMONTID:0003909) Fatty acids and conjugates (CHEMONTID:0000262) Medium-chain fatty acids (CHEMONTID:0003086) NA (NA) +0402_00203 C12H22O11 0.82822304 C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@@H]([C@@H]([C@@H](CO)O)O)C(=O)CO)O)O)O)O InChI=1S/C12H22O11/c13-1-4(16)7(18)11(5(17)2-14)23-12-10(21)9(20)8(19)6(3-15)22-12/h4,6-16,18-21H,1-3H2/t4-,6-,7-,8-,9+,10-,11-,12-/m1/s1 RULSWEULPANCDV-PIXUTMIVSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Fatty Acyls (CHEMONTID:0003909) Fatty acyl glycosides (CHEMONTID:0001766) Fatty acyl glycosides of mono- and disaccharides (CHEMONTID:0003861) NA (NA) +0402_00204 C5H4N4O3 0.82843722 C12=C(NC(=O)N1)NC(=O)NC2=O InChI=1S/C5H4N4O3/c10-3-1-2(7-4(11)6-1)8-5(12)9-3/h(H4,6,7,8,9,10,11,12) LEHOTFFKMJEONL-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Imidazopyrimidines (CHEMONTID:0001797) Purines and purine derivatives (CHEMONTID:0000245) Xanthines (CHEMONTID:0000247) NA (NA) +0402_00205 C12H22O11 0.83108457 C([C@@H]1[C@@H]([C@@H]([C@H]([C@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H](C(O2)O)O)O)O)O)O)O)O InChI=1S/C12H22O11/c13-1-3-5(14)8(17)10(19)12(23-3)21-2-4-6(15)7(16)9(18)11(20)22-4/h3-20H,1-2H2/t3-,4-,5+,6-,7+,8+,9-,10-,11?,12+/m1/s1 DLRVVLDZNNYCBX-ABXHMFFYSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbohydrates and carbohydrate conjugates (CHEMONTID:0000011) Glycosyl compounds (CHEMONTID:0002105) O-glycosyl compounds (CHEMONTID:0002207) +0402_00206 C7H6O4 0.83185141 C1=C(C=C(C=C1O)O)C(=O)O InChI=1S/C7H6O4/c8-5-1-4(7(10)11)2-6(9)3-5/h1-3,8-9H,(H,10,11) UYEMGAFJOZZIFP-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Benzoic acids and derivatives (CHEMONTID:0000176) Hydroxybenzoic acid derivatives (CHEMONTID:0001248) NA (NA) +0402_00207 C7H6O5 0.83234076 C1=CC(=C(C(=C1C(=O)O)O)O)O InChI=1S/C7H6O5/c8-4-2-1-3(7(11)12)5(9)6(4)10/h1-2,8-10H,(H,11,12) BRRSNXCXLSVPFC-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Benzoic acids and derivatives (CHEMONTID:0000176) Hydroxybenzoic acid derivatives (CHEMONTID:0001248) Salicylic acid and derivatives (CHEMONTID:0000487) +0402_00208 C7H12N2O4 0.83520765 CC(=O)NC(CCC(=O)N)C(=O)O InChI=1S/C7H12N2O4/c1-4(10)9-5(7(12)13)2-3-6(8)11/h5H,2-3H2,1H3,(H2,8,11)(H,9,10)(H,12,13) KSMRODHGGIIXDV-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0402_00209 C9H20N2O2 0.83738304 C[N+](C)(C)CCCC[C@@H](C(=O)[O-])N InChI=1S/C9H20N2O2/c1-11(2,3)7-5-4-6-8(10)9(12)13/h8H,4-7,10H2,1-3H3/t8-/m0/s1 MXNRLFUSFKVQSK-QMMMGPOBSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0402_00210 C5H10O5 0.8378065 C1[C@H]([C@@H]([C@@H](C(O1)O)O)O)O InChI=1S/C5H10O5/c6-2-1-10-5(9)4(8)3(2)7/h2-9H,1H2/t2-,3+,4+,5?/m1/s1 SRBFZHDQGSBBOR-AGQMPKSLSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbohydrates and carbohydrate conjugates (CHEMONTID:0000011) Monosaccharides (CHEMONTID:0001540) Pentoses (CHEMONTID:0001497) +0402_00211 C5H10O5 0.83904641 C([C@H]([C@H]([C@@H](C=O)O)O)O)O InChI=1S/C5H10O5/c6-1-3(8)5(10)4(9)2-7/h1,3-5,7-10H,2H2/t3-,4-,5+/m1/s1 PYMYPHUHKUWMLA-WDCZJNDASA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbohydrates and carbohydrate conjugates (CHEMONTID:0000011) Monosaccharides (CHEMONTID:0001540) Pentoses (CHEMONTID:0001497) +0402_00212 C9H10O5 0.84210622 COC1=C(C=CC(=C1)C(C(=O)O)O)O InChI=1S/C9H10O5/c1-14-7-4-5(2-3-6(7)10)8(11)9(12)13/h2-4,8,10-11H,1H3,(H,12,13) CGQCWMIAEPEHNQ-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Phenols (CHEMONTID:0000134) Methoxyphenols (CHEMONTID:0000190) NA (NA) NA (NA) +0402_00213 C4H8O3 0.84211317 CC[C@@H](C(=O)O)O InChI=1S/C4H8O3/c1-2-3(5)4(6)7/h3,5H,2H2,1H3,(H,6,7)/t3-/m0/s1 AFENDNXGAFYKQO-VKHMYHEASA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Hydroxy acids and derivatives (CHEMONTID:0000472) Alpha hydroxy acids and derivatives (CHEMONTID:0001359) NA (NA) NA (NA) +0402_00214 C8H15NO2 0.84324744 C1CC(CCC1CN)C(=O)O InChI=1S/C8H15NO2/c9-5-6-1-3-7(4-2-6)8(10)11/h6-7H,1-5,9H2,(H,10,11) GYDJEQRTZSCIOI-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Amino acids (CHEMONTID:0004176) +0402_00215 C6H14N4O2 0.84507827 C(C[C@@H](C(=O)O)N)CN=C(N)N InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/m0/s1 ODKSFYDXXFIFQN-BYPYZUCNSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0402_00216 C19H19N7O6 0.84699351 C1=CC(=CC=C1C(=O)N[C@@H](CCC(=O)O)C(=O)O)NCC2=CN=C3C(=N2)C(=O)NC(=N3)N InChI=1S/C19H19N7O6/c20-19-25-15-14(17(30)26-19)23-11(8-22-15)7-21-10-3-1-9(2-4-10)16(29)24-12(18(31)32)5-6-13(27)28/h1-4,8,12,21H,5-7H2,(H,24,29)(H,27,28)(H,31,32)(H3,20,22,25,26,30)/t12-/m0/s1 OVBPIULPVIDEAO-LBPRGKRZSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0402_00217 C12H22O11 0.84805439 C([C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2O)O)O)CO)O)O)O)O InChI=1S/C12H22O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-20H,1-2H2/t3-,4-,5-,6+,7-,8-,9-,10-,11-,12+/m1/s1 GUBGYTABKSRVRQ-QRZGKKJRSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbohydrates and carbohydrate conjugates (CHEMONTID:0000011) Glycosyl compounds (CHEMONTID:0002105) O-glycosyl compounds (CHEMONTID:0002207) +0402_00218 C8H8O4 0.84821394 C1=CC(=CC(=C1)O)C(C(=O)O)O InChI=1S/C8H8O4/c9-6-3-1-2-5(4-6)7(10)8(11)12/h1-4,7,9-10H,(H,11,12) OLSDAJRAVOVKLG-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Phenols (CHEMONTID:0000134) 1-hydroxy-4-unsubstituted benzenoids (CHEMONTID:0004647) NA (NA) NA (NA) +0402_00219 C7H7NO2 0.84845797 C[N+]1=CC=CC(=C1)C(=O)[O-] InChI=1S/C7H7NO2/c1-8-4-2-3-6(5-8)7(9)10/h2-5H,1H3 WWNNZCOKKKDOPX-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Alkaloids and derivatives (CHEMONTID:0000279) NA (NA) NA (NA) NA (NA) NA (NA) +0402_00220 C9H10O7S 0.84849729 COC1=C(C=CC(=C1)CC(=O)O)OS(=O)(=O)O InChI=1S/C9H10O7S/c1-15-8-4-6(5-9(10)11)2-3-7(8)16-17(12,13)14/h2-4H,5H2,1H3,(H,10,11)(H,12,13,14) IACOAKYXFIWAQN-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Organic sulfuric acids and derivatives (CHEMONTID:0000403) Arylsulfates (CHEMONTID:0004258) Phenylsulfates (CHEMONTID:0002626) NA (NA) +0402_00221 C6H9N3O2 0.84913381 C1=C(NC=N1)C[C@@H](C(=O)O)N InChI=1S/C6H9N3O2/c7-5(6(10)11)1-4-2-8-3-9-4/h2-3,5H,1,7H2,(H,8,9)(H,10,11)/t5-/m0/s1 HNDVDQJCIGZPNO-YFKPBYRVSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0402_00222 C9H17NO4 0.84944009 CC(=O)O[C@H](CC(=O)[O-])C[N+](C)(C)C InChI=1S/C9H17NO4/c1-7(11)14-8(5-9(12)13)6-10(2,3)4/h8H,5-6H2,1-4H3/t8-/m1/s1 RDHQFKQIGNGIED-MRVPVSSYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Fatty Acyls (CHEMONTID:0003909) Fatty acid esters (CHEMONTID:0000324) Acyl carnitines (CHEMONTID:0001095) NA (NA) +0402_00223 C5H9NO2 0.85117659 C1C[C@@H](NC1)C(=O)O InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/t4-/m1/s1 ONIBWKKTOPOVIA-SCSAIBSYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0402_00224 C18H32O16 0.85128394 C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@@H]2[C@H](O[C@@H]([C@@H]([C@H]2O)O)O[C@@H]3[C@H](OC([C@@H]([C@H]3O)O)O)CO)CO)O)O)O)O InChI=1S/C18H32O16/c19-1-4-7(22)8(23)12(27)17(31-4)34-15-6(3-21)32-18(13(28)10(15)25)33-14-5(2-20)30-16(29)11(26)9(14)24/h4-29H,1-3H2/t4-,5-,6-,7-,8+,9-,10-,11-,12-,13-,14-,15-,16?,17-,18-/m1/s1 FYGDTMLNYKFZSV-DZOUCCHMSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbohydrates and carbohydrate conjugates (CHEMONTID:0000011) Oligosaccharides (CHEMONTID:0000198) NA (NA) +0402_00225 C5H9NO2 0.85153192 C1C[C@H](NC1)C(=O)O InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/t4-/m0/s1 ONIBWKKTOPOVIA-BYPYZUCNSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0402_00226 C7H7NO2 0.85235026 C1=CC(=CC=C1C(=O)O)N InChI=1S/C7H7NO2/c8-6-3-1-5(2-4-6)7(9)10/h1-4H,8H2,(H,9,10) ALYNCZNDIQEVRV-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Benzoic acids and derivatives (CHEMONTID:0000176) Aminobenzoic acids and derivatives (CHEMONTID:0000281) Aminobenzoic acids (CHEMONTID:0002948) +0402_00227 C6H10O5 0.85300785 C1[C@@H]2[C@H]([C@@H]([C@H]([C@H](O1)O2)O)O)O InChI=1S/C6H10O5/c7-3-2-1-10-6(11-2)5(9)4(3)8/h2-9H,1H2/t2-,3-,4+,5-,6-/m1/s1 TWNIBLMWSKIRAT-VFUOTHLCSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Oxepanes (CHEMONTID:0001729) NA (NA) NA (NA) NA (NA) +0402_00228 C7H15N3O3 0.85319514 C(CCNC(=O)N)C[C@@H](C(=O)O)N InChI=1S/C7H15N3O3/c8-5(6(11)12)3-1-2-4-10-7(9)13/h5H,1-4,8H2,(H,11,12)(H3,9,10,13)/t5-/m0/s1 XIGSAGMEBXLVJJ-YFKPBYRVSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0402_00229 C21H36N7O16P3S 0.85325872 CC(C)(COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCCS)O InChI=1S/C21H36N7O16P3S/c1-21(2,16(31)19(32)24-4-3-12(29)23-5-6-48)8-41-47(38,39)44-46(36,37)40-7-11-15(43-45(33,34)35)14(30)20(42-11)28-10-27-13-17(22)25-9-26-18(13)28/h9-11,14-16,20,30-31,48H,3-8H2,1-2H3,(H,23,29)(H,24,32)(H,36,37)(H,38,39)(H2,22,25,26)(H2,33,34,35)/t11-,14-,15-,16+,20-/m1/s1 RGJOEKWQDUBAIZ-IBOSZNHHSA-N Organic compounds (CHEMONTID:0000000) Nucleosides, nucleotides, and analogues (CHEMONTID:0000289) Purine nucleotides (CHEMONTID:0001506) Purine ribonucleotides (CHEMONTID:0001544) Purine ribonucleoside bisphosphates (CHEMONTID:0000026) Purine ribonucleoside 3',5'-bisphosphates (CHEMONTID:0002209) +0402_00230 C11H19NO8 0.85409726 C[C@H](C(=O)O)O[C@H]1[C@@H]([C@H](OC([C@@H]1NC(=O)C)O)CO)O InChI=1S/C11H19NO8/c1-4(10(16)17)19-9-7(12-5(2)14)11(18)20-6(3-13)8(9)15/h4,6-9,11,13,15,18H,3H2,1-2H3,(H,12,14)(H,16,17)/t4-,6-,7-,8-,9-,11?/m1/s1 MNLRQHMNZILYPY-MKFCKLDKSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbohydrates and carbohydrate conjugates (CHEMONTID:0000011) Aminosaccharides (CHEMONTID:0003305) Amino sugars (CHEMONTID:0001148) +0402_00231 C5H6N2O3 0.85465054 C1=C(C(=O)NC(=O)N1)CO InChI=1S/C5H6N2O3/c8-2-3-1-6-5(10)7-4(3)9/h1,8H,2H2,(H2,6,7,9,10) JDBGXEHEIRGOBU-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Diazines (CHEMONTID:0001346) Pyrimidines and pyrimidine derivatives (CHEMONTID:0000075) Pyrimidones (CHEMONTID:0000291) NA (NA) +0402_00232 C5H9NO3 0.85537799 C1C(CNC1C(=O)O)O InChI=1S/C5H9NO3/c7-3-1-4(5(8)9)6-2-3/h3-4,6-7H,1-2H2,(H,8,9) PMMYEEVYMWASQN-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0402_00233 C12H22O11 0.85647404 C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2O)O)O)CO)O)O)O)O InChI=1S/C12H22O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-20H,1-2H2/t3-,4-,5-,6+,7-,8-,9-,10-,11-,12-/m1/s1 GUBGYTABKSRVRQ-QUYVBRFLSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbohydrates and carbohydrate conjugates (CHEMONTID:0000011) Glycosyl compounds (CHEMONTID:0002105) O-glycosyl compounds (CHEMONTID:0002207) +0402_00234 C5H10O3 0.85682692 CCC(CO)C(=O)O InChI=1S/C5H10O3/c1-2-4(3-6)5(7)8/h4,6H,2-3H2,1H3,(H,7,8) ZMZQVAUJTDKQGE-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Fatty Acyls (CHEMONTID:0003909) Fatty acids and conjugates (CHEMONTID:0000262) Hydroxy fatty acids (CHEMONTID:0000341) NA (NA) +0402_00235 C5H10O3 0.85690129 CCC(C)(C(=O)O)O InChI=1S/C5H10O3/c1-3-5(2,8)4(6)7/h8H,3H2,1-2H3,(H,6,7) MBIQENSCDNJOIY-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Fatty Acyls (CHEMONTID:0003909) Fatty acids and conjugates (CHEMONTID:0000262) Hydroxy fatty acids (CHEMONTID:0000341) NA (NA) +0402_00236 C6H12O6 0.85721202 C1[C@H]([C@H]([C@H](C(O1)(CO)O)O)O)O InChI=1S/C6H12O6/c7-2-6(11)5(10)4(9)3(8)1-12-6/h3-5,7-11H,1-2H2/t3-,4-,5-,6?/m1/s1 LKDRXBCSQODPBY-JDJSBBGDSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbohydrates and carbohydrate conjugates (CHEMONTID:0000011) Monosaccharides (CHEMONTID:0001540) NA (NA) +0402_00237 C8H12N4O5 0.8579996 C1=NC(=NN1[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)O)C(=O)N InChI=1S/C8H12N4O5/c9-6(16)7-10-2-12(11-7)8-5(15)4(14)3(1-13)17-8/h2-5,8,13-15H,1H2,(H2,9,16)/t3-,4-,5-,8-/m1/s1 IWUCXVSUMQZMFG-AFCXAGJDSA-N Organic compounds (CHEMONTID:0000000) Nucleosides, nucleotides, and analogues (CHEMONTID:0000289) Triazole ribonucleosides and ribonucleotides (CHEMONTID:0002342) NA (NA) NA (NA) NA (NA) +0402_00238 C10H14N5O7P 0.85823987 C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O)N InChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(22-10)1-21-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1 UDMBCSSLTHHNCD-KQYNXXCUSA-N Organic compounds (CHEMONTID:0000000) Nucleosides, nucleotides, and analogues (CHEMONTID:0000289) Purine nucleotides (CHEMONTID:0001506) Purine ribonucleotides (CHEMONTID:0001544) Purine ribonucleoside monophosphates (CHEMONTID:0001617) NA (NA) +0402_00239 C12H22O11 0.85853992 C([C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](O[C@@]([C@H]2O)(CO)O)CO)O)O)O)O InChI=1S/C12H22O11/c13-1-4-6(16)7(17)8(18)11(21-4)22-9-5(2-14)23-12(20,3-15)10(9)19/h4-11,13-20H,1-3H2/t4-,5-,6+,7+,8-,9-,10+,11+,12-/m1/s1 JCQLYHFGKNRPGE-FCVZTGTOSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbohydrates and carbohydrate conjugates (CHEMONTID:0000011) Glycosyl compounds (CHEMONTID:0002105) O-glycosyl compounds (CHEMONTID:0002207) +0402_00240 C4H9N3O2 0.85973084 CN(CC(=O)O)C(=N)N InChI=1S/C4H9N3O2/c1-7(4(5)6)2-3(8)9/h2H2,1H3,(H3,5,6)(H,8,9) CVSVTCORWBXHQV-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0402_00241 C4H7N3O 0.86108659 CN1CC(=O)NC1=N InChI=1S/C4H7N3O/c1-7-2-3(8)6-4(7)5/h2H2,1H3,(H2,5,6,8) DDRJAANPRJIHGJ-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0402_00242 C6H6O6 0.86210845 C([C@@H]([C@@H]1C(=O)C(=O)C(=O)O1)O)O InChI=1S/C6H6O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2,5,7-8H,1H2/t2-,5+/m0/s1 SBJKKFFYIZUCET-JLAZNSOCSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Lactones (CHEMONTID:0000050) Gamma butyrolactones (CHEMONTID:0001245) NA (NA) NA (NA) +0402_00243 C9H10O5 0.86250399 COC1=C(C=CC(=C1)[C@@H](C(=O)O)O)O InChI=1S/C9H10O5/c1-14-7-4-5(2-3-6(7)10)8(11)9(12)13/h2-4,8,10-11H,1H3,(H,12,13)/t8-/m0/s1 CGQCWMIAEPEHNQ-QMMMGPOBSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Phenols (CHEMONTID:0000134) Methoxyphenols (CHEMONTID:0000190) NA (NA) NA (NA) +0402_00244 C6H12O5 0.86473577 C1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O InChI=1S/C6H12O5/c7-1-4-6(10)5(9)3(8)2-11-4/h3-10H,1-2H2/t3-,4+,5+,6+/m0/s1 MPCAJMNYNOGXPB-SLPGGIOYSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbohydrates and carbohydrate conjugates (CHEMONTID:0000011) Monosaccharides (CHEMONTID:0001540) NA (NA) +0402_00245 C10H17NO5 0.86515271 C(CCCC(=O)O)CCC(=O)NCC(=O)O InChI=1S/C10H17NO5/c12-8(11-7-10(15)16)5-3-1-2-4-6-9(13)14/h1-7H2,(H,11,12)(H,13,14)(H,15,16) HXATVKDSYDWTCX-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0402_00246 C2H6O4S 0.86635424 C(CS(=O)(=O)O)O InChI=1S/C2H6O4S/c3-1-2-7(4,5)6/h3H,1-2H2,(H,4,5,6) SUMDYPCJJOFFON-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Organic sulfonic acids and derivatives (CHEMONTID:0004434) Organosulfonic acids and derivatives (CHEMONTID:0000270) Organosulfonic acids (CHEMONTID:0001179) NA (NA) +0402_00247 C6H5NO2 0.86709511 C1=CN=CC=C1C(=O)O InChI=1S/C6H5NO2/c8-6(9)5-1-3-7-4-2-5/h1-4H,(H,8,9) TWBYWOBDOCUKOW-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Pyridines and derivatives (CHEMONTID:0000089) Pyridinecarboxylic acids and derivatives (CHEMONTID:0001322) Pyridinecarboxylic acids (CHEMONTID:0002414) NA (NA) +0402_00248 C4H6O2 0.86867382 C/C=C/C(=O)O InChI=1S/C4H6O2/c1-2-3-4(5)6/h2-3H,1H3,(H,5,6)/b3-2+ LDHQCZJRKDOVOX-NSCUHMNNSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Fatty Acyls (CHEMONTID:0003909) Fatty acids and conjugates (CHEMONTID:0000262) Straight chain fatty acids (CHEMONTID:0000333) NA (NA) +0402_00249 C8H8O4 0.86920939 COC1=C(C=CC(=C1)C(=O)O)O InChI=1S/C8H8O4/c1-12-7-4-5(8(10)11)2-3-6(7)9/h2-4,9H,1H3,(H,10,11) WKOLLVMJNQIZCI-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Benzoic acids and derivatives (CHEMONTID:0000176) Methoxybenzoic acids and derivatives (CHEMONTID:0002344) M-methoxybenzoic acids and derivatives (CHEMONTID:0002347) +0402_00250 C5H8O3 0.86959667 CC(=O)CCC(=O)O InChI=1S/C5H8O3/c1-4(6)2-3-5(7)8/h2-3H2,1H3,(H,7,8) JOOXCMJARBKPKM-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Keto acids and derivatives (CHEMONTID:0000389) Gamma-keto acids and derivatives (CHEMONTID:0001115) NA (NA) NA (NA) +0402_00251 C6H6O4 0.87004416 C1=C(OC(=C1)C(=O)O)CO InChI=1S/C6H6O4/c7-3-4-1-2-5(10-4)6(8)9/h1-2,7H,3H2,(H,8,9) PCSKKIUURRTAEM-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Furans (CHEMONTID:0000076) Furoic acid and derivatives (CHEMONTID:0004758) Furoic acids (CHEMONTID:0001448) NA (NA) +0402_00252 C6H13NO4 0.87398087 C(CO)N(CCO)CC(=O)O InChI=1S/C6H13NO4/c8-3-1-7(2-4-9)5-6(10)11/h8-9H,1-5H2,(H,10,11) FSVCELGFZIQNCK-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0402_00253 C5H9NO4 0.87618222 CC(=O)OC[C@@H](C(=O)O)N InChI=1S/C5H9NO4/c1-3(7)10-2-4(6)5(8)9/h4H,2,6H2,1H3,(H,8,9)/t4-/m0/s1 VZXPDPZARILFQX-BYPYZUCNSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0402_00254 C8H15NO6 0.87746504 CC(=O)N[C@@H]1[C@H]([C@H]([C@H](O[C@@H]1O)CO)O)O InChI=1S/C8H15NO6/c1-3(11)9-5-7(13)6(12)4(2-10)15-8(5)14/h4-8,10,12-14H,2H2,1H3,(H,9,11)/t4-,5-,6+,7-,8+/m1/s1 OVRNDRQMDRJTHS-CBQIKETKSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbohydrates and carbohydrate conjugates (CHEMONTID:0000011) Aminosaccharides (CHEMONTID:0003305) N-acyl-alpha-hexosamines (CHEMONTID:0002276) +0402_00255 C6H8O6 0.88403415 C(=O)[C@@H]([C@@H]1[C@@H]([C@@H](C(=O)O1)O)O)O InChI=1S/C6H8O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h1-5,8-10H/t2-,3+,4-,5+/m0/s1 UYUXSRADSPPKRZ-SKNVOMKLSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Lactones (CHEMONTID:0000050) Gamma butyrolactones (CHEMONTID:0001245) NA (NA) NA (NA) +0402_00256 C7H6O3 0.88568882 C1=CC(=CC(=C1)O)C(=O)O InChI=1S/C7H6O3/c8-6-3-1-2-5(4-6)7(9)10/h1-4,8H,(H,9,10) IJFXRHURBJZNAO-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Benzoic acids and derivatives (CHEMONTID:0000176) Hydroxybenzoic acid derivatives (CHEMONTID:0001248) NA (NA) +0402_00257 C5H4O3 0.88637567 C1=COC=C1C(=O)O InChI=1S/C5H4O3/c6-5(7)4-1-2-8-3-4/h1-3H,(H,6,7) IHCCAYCGZOLTEU-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Furans (CHEMONTID:0000076) Furoic acid and derivatives (CHEMONTID:0004758) Furoic acids (CHEMONTID:0001448) NA (NA) +0402_00258 C12H22O11 0.89156797 C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)OC[C@@H]2[C@H]([C@@H](C(O2)(CO)O)O)O)O)O)O)O InChI=1S/C12H22O11/c13-1-4-6(15)8(17)9(18)11(22-4)21-2-5-7(16)10(19)12(20,3-14)23-5/h4-11,13-20H,1-3H2/t4-,5-,6-,7-,8+,9-,10+,11+,12?/m1/s1 PVXPPJIGRGXGCY-TZLCEDOOSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbohydrates and carbohydrate conjugates (CHEMONTID:0000011) Glycosyl compounds (CHEMONTID:0002105) O-glycosyl compounds (CHEMONTID:0002207) +0402_00259 C7H6O3 0.89198549 C1=CC(=CC=C1C(=O)O)O InChI=1S/C7H6O3/c8-6-3-1-5(2-4-6)7(9)10/h1-4,8H,(H,9,10) FJKROLUGYXJWQN-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Benzoic acids and derivatives (CHEMONTID:0000176) Hydroxybenzoic acid derivatives (CHEMONTID:0001248) NA (NA) +0402_00260 C8H15NO6 0.8933413 CC(=O)N[C@H]1[C@H]([C@@H]([C@H](OC1O)CO)O)O InChI=1S/C8H15NO6/c1-3(11)9-5-7(13)6(12)4(2-10)15-8(5)14/h4-8,10,12-14H,2H2,1H3,(H,9,11)/t4-,5+,6-,7-,8?/m1/s1 OVRNDRQMDRJTHS-ZTVVOAFPSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbohydrates and carbohydrate conjugates (CHEMONTID:0000011) Aminosaccharides (CHEMONTID:0003305) Amino sugars (CHEMONTID:0001148) +0402_00261 C9H14N4O3 0.89966584 C1=C(NC=N1)C[C@@H](C(=O)O)NC(=O)CCN InChI=1S/C9H14N4O3/c10-2-1-8(14)13-7(9(15)16)3-6-4-11-5-12-6/h4-5,7H,1-3,10H2,(H,11,12)(H,13,14)(H,15,16)/t7-/m0/s1 CQOVPNPJLQNMDC-ZETCQYMHSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Peptidomimetics (CHEMONTID:0001813) Hybrid peptides (CHEMONTID:0002010) NA (NA) NA (NA) +0402_00262 C21H29N7O14P2 0.90076852 C1C=CN(C=C1C(=O)N)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)OC[C@@H]3[C@H]([C@H]([C@@H](O3)N4C=NC5=C(N=CN=C54)N)O)O)O)O 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CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)COP(=O)(O)O)O InChI=1S/C10H15N2O8P/c1-5-3-12(10(15)11-9(5)14)8-2-6(13)7(20-8)4-19-21(16,17)18/h3,6-8,13H,2,4H2,1H3,(H,11,14,15)(H2,16,17,18)/t6-,7+,8+/m0/s1 GYOZYWVXFNDGLU-XLPZGREQSA-N Organic compounds (CHEMONTID:0000000) Nucleosides, nucleotides, and analogues (CHEMONTID:0000289) Pyrimidine nucleotides (CHEMONTID:0001509) Pyrimidine deoxyribonucleotides (CHEMONTID:0002148) Pyrimidine deoxyribonucleoside monophosphates (CHEMONTID:0002151) Pyrimidine 2'-deoxyribonucleoside monophosphates (CHEMONTID:0002158) +0402_00265 C5H11N3O2 0.91004834 C(CC(=O)O)CN=C(N)N InChI=1S/C5H11N3O2/c6-5(7)8-3-1-2-4(9)10/h1-3H2,(H,9,10)(H4,6,7,8) TUHVEAJXIMEOSA-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Gamma amino acids and derivatives (CHEMONTID:0001880) +0402_00266 C8H16N2O3 0.91577722 CC(=O)NC(CCCCN)C(=O)O InChI=1S/C8H16N2O3/c1-6(11)10-7(8(12)13)4-2-3-5-9/h7H,2-5,9H2,1H3,(H,10,11)(H,12,13) VEYYWZRYIYDQJM-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0402_00267 C16H25N5O15P2 0.91748814 C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)O[C@@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O)N InChI=1S/C16H25N5O15P2/c17-13-7-14(19-3-18-13)21(4-20-7)15-11(26)9(24)6(33-15)2-32-37(28,29)36-38(30,31)35-16-12(27)10(25)8(23)5(1-22)34-16/h3-6,8-12,15-16,22-27H,1-2H2,(H,28,29)(H,30,31)(H2,17,18,19)/t5-,6-,8-,9-,10+,11-,12-,15-,16-/m1/s1 WFPZSXYXPSUOPY-ROYWQJLOSA-N Organic compounds (CHEMONTID:0000000) Nucleosides, nucleotides, and analogues (CHEMONTID:0000289) Purine nucleotides (CHEMONTID:0001506) Purine nucleotide sugars (CHEMONTID:0001293) NA (NA) NA (NA) +0402_00268 C5H9NO3 0.91819749 C[C@@H](C(=O)O)NC(=O)C InChI=1S/C5H9NO3/c1-3(5(8)9)6-4(2)7/h3H,1-2H3,(H,6,7)(H,8,9)/t3-/m0/s1 KTHDTJVBEPMMGL-VKHMYHEASA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0402_00269 C16H26N2O16P2 0.92291361 CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O InChI=1S/C16H26N2O16P2/c1-6-3-18(16(25)17-14(6)24)10-2-7(20)9(31-10)5-30-35(26,27)34-36(28,29)33-15-13(23)12(22)11(21)8(4-19)32-15/h3,7-13,15,19-23H,2,4-5H2,1H3,(H,26,27)(H,28,29)(H,17,24,25)/t7-,8+,9+,10+,11+,12-,13+,15+/m0/s1 YSYKRGRSMLTJNL-URARBOGNSA-N Organic compounds (CHEMONTID:0000000) Nucleosides, nucleotides, and analogues (CHEMONTID:0000289) Pyrimidine nucleotides (CHEMONTID:0001509) Pyrimidine nucleotide sugars (CHEMONTID:0001296) NA (NA) NA (NA) +0402_00270 C6H11NO3 0.92301032 CC(=O)NCCCC(=O)O InChI=1S/C6H11NO3/c1-5(8)7-4-2-3-6(9)10/h2-4H2,1H3,(H,7,8)(H,9,10) UZTFMUBKZQVKLK-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Gamma amino acids and derivatives (CHEMONTID:0001880) +0402_00271 C10H14N5O7P 0.92312329 C1[C@@H]([C@H](O[C@H]1N2C=NC3=C2N=C(NC3=O)N)COP(=O)(O)O)O InChI=1S/C10H14N5O7P/c11-10-13-8-7(9(17)14-10)12-3-15(8)6-1-4(16)5(22-6)2-21-23(18,19)20/h3-6,16H,1-2H2,(H2,18,19,20)(H3,11,13,14,17)/t4-,5+,6+/m0/s1 LTFMZDNNPPEQNG-KVQBGUIXSA-N Organic compounds (CHEMONTID:0000000) Nucleosides, nucleotides, and analogues (CHEMONTID:0000289) Purine nucleotides (CHEMONTID:0001506) Purine deoxyribonucleotides (CHEMONTID:0002134) Purine deoxyribonucleoside monophosphates (CHEMONTID:0002135) Purine 2'-deoxyribonucleoside monophosphates (CHEMONTID:0002141) +0402_00272 C15H23N5O14P2 0.92374147 C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)OC[C@@H]4[C@H]([C@H]([C@H](O4)O)O)O)O)O)N InChI=1S/C15H23N5O14P2/c16-12-7-13(18-3-17-12)20(4-19-7)14-10(23)8(21)5(32-14)1-30-35(26,27)34-36(28,29)31-2-6-9(22)11(24)15(25)33-6/h3-6,8-11,14-15,21-25H,1-2H2,(H,26,27)(H,28,29)(H2,16,17,18)/t5-,6-,8-,9-,10-,11-,14-,15+/m1/s1 SRNWOUGRCWSEMX-ZQSHOCFMSA-N Organic compounds (CHEMONTID:0000000) Nucleosides, nucleotides, and analogues (CHEMONTID:0000289) Purine nucleotides (CHEMONTID:0001506) Purine nucleotide sugars (CHEMONTID:0001293) NA (NA) NA (NA) +0402_00273 C7H7NO3 0.92377234 C1=CC(=C(C(=C1)O)N)C(=O)O InChI=1S/C7H7NO3/c8-6-4(7(10)11)2-1-3-5(6)9/h1-3,9H,8H2,(H,10,11) WJXSWCUQABXPFS-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Benzoic acids and derivatives (CHEMONTID:0000176) Hydroxybenzoic acid derivatives (CHEMONTID:0001248) NA (NA) +0402_00274 C9H12N3O7P 0.92563407 C1=CN(C(=O)N=C1N)C2[C@H]3[C@@H]([C@H](O2)CO)OP(=O)(O3)O InChI=1S/C9H12N3O7P/c10-5-1-2-12(9(14)11-5)8-7-6(4(3-13)17-8)18-20(15,16)19-7/h1-2,4,6-8,13H,3H2,(H,15,16)(H2,10,11,14)/t4-,6-,7-,8?/m1/s1 NMPZCCZXCOMSDQ-ZRTZXPPTSA-N Organic compounds (CHEMONTID:0000000) Nucleosides, nucleotides, and analogues (CHEMONTID:0000289) Pyrimidine nucleotides (CHEMONTID:0001509) Cyclic pyrimidine nucleotides (CHEMONTID:0001492) 2',3'-cyclic pyrimidine nucleotides (CHEMONTID:0001495) NA (NA) +0402_00275 C24H42O21 0.92783986 C([C@@H]1[C@@H]([C@@H]([C@H]([C@H](O1)OC[C@@H]2[C@@H]([C@@H]([C@H]([C@H](O2)OC[C@@H]3[C@H]([C@@H]([C@H]([C@H](O3)O[C@]4([C@H]([C@@H]([C@H](O4)CO)O)O)CO)O)O)O)O)O)O)O)O)O)O InChI=1S/C24H42O21/c25-1-6-10(28)14(32)17(35)21(41-6)39-3-8-11(29)15(33)18(36)22(42-8)40-4-9-12(30)16(34)19(37)23(43-9)45-24(5-27)20(38)13(31)7(2-26)44-24/h6-23,25-38H,1-5H2/t6-,7-,8-,9-,10+,11+,12-,13-,14+,15+,16+,17-,18-,19-,20+,21+,22+,23-,24+/m1/s1 UQZIYBXSHAGNOE-XNSRJBNMSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbohydrates and carbohydrate conjugates (CHEMONTID:0000011) Oligosaccharides (CHEMONTID:0000198) NA (NA) +0402_00276 C11H19N3O6 0.9282607 CC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N InChI=1S/C11H19N3O6/c1-2-7(10(18)13-5-9(16)17)14-8(15)4-3-6(12)11(19)20/h6-7H,2-5,12H2,1H3,(H,13,18)(H,14,15)(H,16,17)(H,19,20)/t6-,7-/m0/s1 JCMUOFQHZLPHQP-BQBZGAKWSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Peptides (CHEMONTID:0000348) Oligopeptides (CHEMONTID:0004831) +0402_00277 C8H16N2O4S2 0.92877867 C(CSSCCC(C(=O)O)N)C(C(=O)O)N InChI=1S/C8H16N2O4S2/c9-5(7(11)12)1-3-15-16-4-2-6(10)8(13)14/h5-6H,1-4,9-10H2,(H,11,12)(H,13,14) ZTVZLYBCZNMWCF-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0402_00278 C4H11NO2 0.94514811 C(CO)NCCO InChI=1S/C4H11NO2/c6-3-1-5-2-4-7/h5-7H,1-4H2 ZBCBWPMODOFKDW-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic nitrogen compounds (CHEMONTID:0004707) Organonitrogen compounds (CHEMONTID:0000278) Amines (CHEMONTID:0002449) Alkanolamines (CHEMONTID:0002460) 1,2-aminoalcohols (CHEMONTID:0001897) +0402_00279 C5H10N2O3S 0.94553626 C([C@@H](C(=O)NCC(=O)O)N)S InChI=1S/C5H10N2O3S/c6-3(2-11)5(10)7-1-4(8)9/h3,11H,1-2,6H2,(H,7,10)(H,8,9)/t3-/m0/s1 ZUKPVRWZDMRIEO-VKHMYHEASA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Peptides (CHEMONTID:0000348) Dipeptides (CHEMONTID:0004830) +0402_00280 C12H22O11 0.96242077 C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@]2([C@H]([C@@H]([C@H](O2)CO)O)O)CO)O)O)O)O InChI=1S/C12H22O11/c13-1-4-6(16)8(18)9(19)11(21-4)23-12(3-15)10(20)7(17)5(2-14)22-12/h4-11,13-20H,1-3H2/t4-,5-,6-,7-,8+,9-,10+,11-,12+/m1/s1 CZMRCDWAGMRECN-UGDNZRGBSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbohydrates and carbohydrate conjugates (CHEMONTID:0000011) Glycosyl compounds (CHEMONTID:0002105) O-glycosyl compounds (CHEMONTID:0002207) +0402_00281 C7H11N3O2 0.96900207 CN1C=NC=C1C[C@@H](C(=O)O)N InChI=1S/C7H11N3O2/c1-10-4-9-3-5(10)2-6(8)7(11)12/h3-4,6H,2,8H2,1H3,(H,11,12)/t6-/m0/s1 JDHILDINMRGULE-LURJTMIESA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0402_00282 C5H4N4O2 0.97742257 C1=NC2=C(N1)C(=O)NC(=O)N2 InChI=1S/C5H4N4O2/c10-4-2-3(7-1-6-2)8-5(11)9-4/h1H,(H3,6,7,8,9,10,11) LRFVTYWOQMYALW-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Imidazopyrimidines (CHEMONTID:0001797) Purines and purine derivatives (CHEMONTID:0000245) Xanthines (CHEMONTID:0000247) NA (NA) +0402_00283 C7H14O6 0.97949456 CO[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O InChI=1S/C7H14O6/c1-12-7-6(11)5(10)4(9)3(2-8)13-7/h3-11H,2H2,1H3/t3-,4+,5+,6-,7-/m1/s1 HOVAGTYPODGVJG-VOQCIKJUSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbohydrates and carbohydrate conjugates (CHEMONTID:0000011) Glycosyl compounds (CHEMONTID:0002105) O-glycosyl compounds (CHEMONTID:0002207) +0402_00284 C5H11NO2 0.99977758 CC(C)[C@@H](C(=O)O)N InChI=1S/C5H11NO2/c1-3(2)4(6)5(7)8/h3-4H,6H2,1-2H3,(H,7,8)/t4-/m0/s1 KZSNJWFQEVHDMF-BYPYZUCNSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0402_00285 C4H5N3O 1.0026928 C1=C(NC(=O)N=C1)N InChI=1S/C4H5N3O/c5-3-1-2-6-4(8)7-3/h1-2H,(H3,5,6,7,8) OPTASPLRGRRNAP-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Diazines (CHEMONTID:0001346) Pyrimidines and pyrimidine derivatives (CHEMONTID:0000075) Pyrimidones (CHEMONTID:0000291) NA (NA) +0402_00286 C5H11NO2 1.0249727 CCC[C@@H](C(=O)O)N InChI=1S/C5H11NO2/c1-2-3-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 SNDPXSYFESPGGJ-BYPYZUCNSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0402_00287 C18H32O16 1.0476175 C([C@@H]1[C@@H]([C@@H]([C@H](C(O1)OC[C@@H]2[C@H]([C@@H]([C@H](C(O2)O[C@]3([C@H]([C@@H]([C@H](O3)CO)O)O)CO)O)O)O)O)O)O)O InChI=1S/C18H32O16/c19-1-5-8(22)11(25)13(27)16(31-5)30-3-7-9(23)12(26)14(28)17(32-7)34-18(4-21)15(29)10(24)6(2-20)33-18/h5-17,19-29H,1-4H2/t5-,6-,7-,8+,9-,10-,11+,12+,13-,14-,15+,16?,17?,18+/m1/s1 MUPFEKGTMRGPLJ-BQCSWRFHSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbohydrates and carbohydrate conjugates (CHEMONTID:0000011) Oligosaccharides (CHEMONTID:0000198) NA (NA) +0402_00288 C9H11NO4 1.0950115 C1=CC(=C(C=C1C[C@@H](C(=O)O)N)O)O InChI=1S/C9H11NO4/c10-6(9(13)14)3-5-1-2-7(11)8(12)4-5/h1-2,4,6,11-12H,3,10H2,(H,13,14)/t6-/m0/s1 WTDRDQBEARUVNC-LURJTMIESA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0402_00289 C8H8O4 1.1007881 C1=CC(=C(C=C1CC(=O)O)O)O InChI=1S/C8H8O4/c9-6-2-1-5(3-7(6)10)4-8(11)12/h1-3,9-10H,4H2,(H,11,12) CFFZDZCDUFSOFZ-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Phenols (CHEMONTID:0000134) Benzenediols (CHEMONTID:0001286) Catechols (CHEMONTID:0000135) NA (NA) +0402_00290 C9H10N2O5 1.1023814 C1=CC(=C(C=C1C[C@@H](C(=O)O)N)[N+](=O)[O-])O InChI=1S/C9H10N2O5/c10-6(9(13)14)3-5-1-2-8(12)7(4-5)11(15)16/h1-2,4,6,12H,3,10H2,(H,13,14)/t6-/m0/s1 FBTSQILOGYXGMD-LURJTMIESA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0402_00291 C10H12N4O6 1.1094402 C1=NC2=C(N1[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)NC(=O)NC2=O InChI=1S/C10H12N4O6/c15-1-3-5(16)6(17)9(20-3)14-2-11-4-7(14)12-10(19)13-8(4)18/h2-3,5-6,9,15-17H,1H2,(H2,12,13,18,19)/t3-,5-,6-,9-/m1/s1 UBORTCNDUKBEOP-UUOKFMHZSA-N Organic compounds (CHEMONTID:0000000) Nucleosides, nucleotides, and analogues (CHEMONTID:0000289) Purine nucleosides (CHEMONTID:0000479) NA (NA) NA (NA) NA (NA) +0402_00292 C5H11NO2S 1.1173345 CSCC[C@@H](C(=O)O)N InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 FFEARJCKVFRZRR-BYPYZUCNSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0402_00293 C6H11NO2 1.1414785 C1CCN[C@@H](C1)C(=O)O InChI=1S/C6H11NO2/c8-6(9)5-3-1-2-4-7-5/h5,7H,1-4H2,(H,8,9)/t5-/m0/s1 HXEACLLIILLPRG-YFKPBYRVSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0402_00294 C5H9NO3S 1.1476754 CC(=O)N[C@@H](CS)C(=O)O InChI=1S/C5H9NO3S/c1-3(7)6-4(2-10)5(8)9/h4,10H,2H2,1H3,(H,6,7)(H,8,9)/t4-/m0/s1 PWKSKIMOESPYIA-BYPYZUCNSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0402_00295 C4H4N2O2 1.187856 C1=CNC(=O)NC1=O InChI=1S/C4H4N2O2/c7-3-1-2-5-4(8)6-3/h1-2H,(H2,5,6,7,8) ISAKRJDGNUQOIC-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Diazines (CHEMONTID:0001346) Pyrimidines and pyrimidine derivatives (CHEMONTID:0000075) Pyrimidones (CHEMONTID:0000291) NA (NA) +0402_00296 C6H5NO2 1.1961933 C1=CC=NC(=C1)C(=O)O InChI=1S/C6H5NO2/c8-6(9)5-3-1-2-4-7-5/h1-4H,(H,8,9) SIOXPEMLGUPBBT-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Pyridines and derivatives (CHEMONTID:0000089) Pyridinecarboxylic acids and derivatives (CHEMONTID:0001322) Pyridinecarboxylic acids (CHEMONTID:0002414) NA (NA) +0402_00297 C5H10O3 1.1975454 CC(C)(CC(=O)O)O InChI=1S/C5H10O3/c1-5(2,8)3-4(6)7/h8H,3H2,1-2H3,(H,6,7) AXFYFNCPONWUHW-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Fatty Acyls (CHEMONTID:0003909) Fatty acids and conjugates (CHEMONTID:0000262) Hydroxy fatty acids (CHEMONTID:0000341) NA (NA) +0402_00298 C9H8O4 1.2104656 C1=CC(=C(C=C1/C=C/C(=O)O)O)O InChI=1S/C9H8O4/c10-7-3-1-6(5-8(7)11)2-4-9(12)13/h1-5,10-11H,(H,12,13)/b4-2+ QAIPRVGONGVQAS-DUXPYHPUSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Cinnamic acids and derivatives (CHEMONTID:0000476) Hydroxycinnamic acids and derivatives (CHEMONTID:0001391) Hydroxycinnamic acids (CHEMONTID:0002503) NA (NA) +0402_00299 C7H15NO3 1.2345824 C[N+](C)(C)C[C@@H](CC(=O)[O-])O InChI=1S/C7H15NO3/c1-8(2,3)5-6(9)4-7(10)11/h6,9H,4-5H2,1-3H3/t6-/m1/s1 PHIQHXFUZVPYII-ZCFIWIBFSA-N Organic compounds (CHEMONTID:0000000) Organic nitrogen compounds (CHEMONTID:0004707) Organonitrogen compounds (CHEMONTID:0000278) Quaternary ammonium salts (CHEMONTID:0000503) Carnitines (CHEMONTID:0001609) NA (NA) +0402_00300 C6H5NO2 1.2504018 C1=CC(=CN=C1)C(=O)O InChI=1S/C6H5NO2/c8-6(9)5-2-1-3-7-4-5/h1-4H,(H,8,9) PVNIIMVLHYAWGP-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Pyridines and derivatives (CHEMONTID:0000089) Pyridinecarboxylic acids and derivatives (CHEMONTID:0001322) Pyridinecarboxylic acids (CHEMONTID:0002414) NA (NA) +0402_00301 C21H27N6O15P2 1.2620128 C1=CC(=C[N+](=C1)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)OC[C@@H]3[C@H]([C@H]([C@@H](O3)N4C=NC5=C4N=CNC5=O)O)O)O)O)C(=O)N InChI=1S/C21H26N6O15P2/c22-17(32)9-2-1-3-26(4-9)20-15(30)13(28)10(40-20)5-38-43(34,35)42-44(36,37)39-6-11-14(29)16(31)21(41-11)27-8-25-12-18(27)23-7-24-19(12)33/h1-4,7-8,10-11,13-16,20-21,28-31H,5-6H2,(H4-,22,23,24,32,33,34,35,36,37)/p+1/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1 DGVSIBCCYUVRNA-NNYOXOHSSA-O Organic compounds (CHEMONTID:0000000) Nucleosides, nucleotides, and analogues (CHEMONTID:0000289) (5'->5')-dinucleotides (CHEMONTID:0003468) NA (NA) NA (NA) NA (NA) +0402_00302 C5H11NO2S 1.26976977 [2H]C([2H])([2H])SCC[C@@H](C(=O)O)N InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1/i1D3 FFEARJCKVFRZRR-OSIBIXDNSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0402_00303 C6H11N3O 1.2754386 C1=C(NC=N1)C[C@@H](CO)N InChI=1S/C6H11N3O/c7-5(3-10)1-6-2-8-4-9-6/h2,4-5,10H,1,3,7H2,(H,8,9)/t5-/m0/s1 ZQISRDCJNBUVMM-YFKPBYRVSA-N Organic compounds (CHEMONTID:0000000) Organic nitrogen compounds (CHEMONTID:0004707) Organonitrogen compounds (CHEMONTID:0000278) Amines (CHEMONTID:0002449) Aralkylamines (CHEMONTID:0003899) NA (NA) +0402_00304 C6H14N2O 1.2946111 CC(=O)NCCCCN InChI=1S/C6H14N2O/c1-6(9)8-5-3-2-4-7/h2-5,7H2,1H3,(H,8,9) KLZGKIDSEJWEDW-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboximidic acids and derivatives (CHEMONTID:0002285) Carboximidic acids (CHEMONTID:0002484) NA (NA) NA (NA) +0402_00305 C9H8O4 1.3083225 C1=CC(=CC=C1CC(=O)C(=O)O)O InChI=1S/C9H8O4/c10-7-3-1-6(2-4-7)5-8(11)9(12)13/h1-4,10H,5H2,(H,12,13) KKADPXVIOXHVKN-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Phenylpyruvic acid derivatives (CHEMONTID:0001276) NA (NA) NA (NA) +0402_00306 C6H12O3 1.3092565 CCC(CC)(C(=O)O)O InChI=1S/C6H12O3/c1-3-6(9,4-2)5(7)8/h9H,3-4H2,1-2H3,(H,7,8) LXVSANCQXSSLPA-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Fatty Acyls (CHEMONTID:0003909) Fatty acids and conjugates (CHEMONTID:0000262) Hydroxy fatty acids (CHEMONTID:0000341) NA (NA) +0402_00307 C10H14N5O6P 1.3107404 C1[C@@H]([C@H](O[C@H]1N2C=NC3=C(N=CN=C32)N)COP(=O)(O)O)O InChI=1S/C10H14N5O6P/c11-9-8-10(13-3-12-9)15(4-14-8)7-1-5(16)6(21-7)2-20-22(17,18)19/h3-7,16H,1-2H2,(H2,11,12,13)(H2,17,18,19)/t5-,6+,7+/m0/s1 KHWCHTKSEGGWEX-RRKCRQDMSA-N Organic compounds (CHEMONTID:0000000) Nucleosides, nucleotides, and analogues (CHEMONTID:0000289) Purine nucleotides (CHEMONTID:0001506) Purine deoxyribonucleotides (CHEMONTID:0002134) Purine deoxyribonucleoside monophosphates (CHEMONTID:0002135) Purine 2'-deoxyribonucleoside monophosphates (CHEMONTID:0002141) +0402_00308 C9H11NO3 1.34894477 [2H]C1=C(C(=C(C(=C1C[C@@H](C(=O)O)N)[2H])[2H])O)[2H] InChI=1S/C9H11NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13)/t8-/m0/s1/i1D,2D,3D,4D OUYCCCASQSFEME-FCDGGRDXSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0402_00309 C9H11NO3 1.4332687 C1=CC(=CC=C1C[C@@H](C(=O)O)N)O InChI=1S/C9H11NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13)/t8-/m0/s1 OUYCCCASQSFEME-QMMMGPOBSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0402_00310 C9H13N3O5 1.4866262 C1=CN(C(=O)N=C1N)[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)O InChI=1S/C9H13N3O5/c10-5-1-2-12(9(16)11-5)8-7(15)6(14)4(3-13)17-8/h1-2,4,6-8,13-15H,3H2,(H2,10,11,16)/t4-,6-,7-,8-/m1/s1 UHDGCWIWMRVCDJ-XVFCMESISA-N Organic compounds (CHEMONTID:0000000) Nucleosides, nucleotides, and analogues (CHEMONTID:0000289) Pyrimidine nucleosides (CHEMONTID:0000480) NA (NA) NA (NA) NA (NA) +0402_00311 C8H8O4 1.4904543 C1=CC(=C(C=C1O)CC(=O)O)O InChI=1S/C8H8O4/c9-6-1-2-7(10)5(3-6)4-8(11)12/h1-3,9-10H,4H2,(H,11,12) IGMNYECMUMZDDF-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Phenylacetic acids (CHEMONTID:0000418) 2(hydroxyphenyl)acetic acids (CHEMONTID:0004644) NA (NA) +0402_00312 C5H10O3S 1.4981192 CSCCC(C(=O)O)O InChI=1S/C5H10O3S/c1-9-3-2-4(6)5(7)8/h4,6H,2-3H2,1H3,(H,7,8) ONFOSYPQQXJWGS-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Fatty Acyls (CHEMONTID:0003909) Fatty acids and conjugates (CHEMONTID:0000262) Thia fatty acids (CHEMONTID:0001423) NA (NA) +0402_00313 C9H10O4 1.5062754 C1=CC(=CC=C1CC(C(=O)O)O)O InChI=1S/C9H10O4/c10-7-3-1-6(2-4-7)5-8(11)9(12)13/h1-4,8,10-11H,5H2,(H,12,13) JVGVDSSUAVXRDY-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Phenylpropanoic acids (CHEMONTID:0002551) NA (NA) NA (NA) NA (NA) +0402_00314 C7H6O4 1.5579038 C1=CC(=C(C(=C1)O)O)C(=O)O InChI=1S/C7H6O4/c8-5-3-1-2-4(6(5)9)7(10)11/h1-3,8-9H,(H,10,11) GLDQAMYCGOIJDV-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Benzoic acids and derivatives (CHEMONTID:0000176) Hydroxybenzoic acid derivatives (CHEMONTID:0001248) Salicylic acid and derivatives (CHEMONTID:0000487) +0402_00315 C6H5N5O 1.5686845 C1=CN=C2C(=N1)C(=O)NC(=N2)N InChI=1S/C6H5N5O/c7-6-10-4-3(5(12)11-6)8-1-2-9-4/h1-2H,(H3,7,9,10,11,12) HNXQXTQTPAJEJL-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Pteridines and derivatives (CHEMONTID:0000109) Pterins and derivatives (CHEMONTID:0000110) NA (NA) NA (NA) +0402_00316 C9H10O5 1.5860013 COC1=CC(=CC(=C1O)OC)C(=O)O InChI=1S/C9H10O5/c1-13-6-3-5(9(11)12)4-7(14-2)8(6)10/h3-4,10H,1-2H3,(H,11,12) JMSVCTWVEWCHDZ-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Benzoic acids and derivatives (CHEMONTID:0000176) Hydroxybenzoic acid derivatives (CHEMONTID:0001248) Gallic acid and derivatives (CHEMONTID:0001251) +0402_00317 C8H8O3 1.5891627 C1=CC=C(C=C1)[C@@H](C(=O)O)O InChI=1S/C8H8O3/c9-7(8(10)11)6-4-2-1-3-5-6/h1-5,7,9H,(H,10,11)/t7-/m0/s1 IWYDHOAUDWTVEP-ZETCQYMHSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) NA (NA) NA (NA) NA (NA) +0402_00318 C5H8O2 1.6088774 C/C=C(\C)/C(=O)O InChI=1S/C5H8O2/c1-3-4(2)5(6)7/h3H,1-2H3,(H,6,7)/b4-3+ UIERETOOQGIECD-ONEGZZNKSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Fatty Acyls (CHEMONTID:0003909) Fatty acids and conjugates (CHEMONTID:0000262) Branched fatty acids (CHEMONTID:0000338) Methyl-branched fatty acids (CHEMONTID:0003544) +0402_00319 C5H7N3O 1.6163961 CC1=C(NC(=O)N=C1)N InChI=1S/C5H7N3O/c1-3-2-7-5(9)8-4(3)6/h2H,1H3,(H3,6,7,8,9) LRSASMSXMSNRBT-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Diazines (CHEMONTID:0001346) Pyrimidines and pyrimidine derivatives (CHEMONTID:0000075) Hydroxypyrimidines (CHEMONTID:0004161) NA (NA) +0402_00320 C7H6O4 1.6328654 C1=CC(=C(C=C1O)C(=O)O)O InChI=1S/C7H6O4/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3,8-9H,(H,10,11) WXTMDXOMEHJXQO-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Benzoic acids and derivatives (CHEMONTID:0000176) Hydroxybenzoic acid derivatives (CHEMONTID:0001248) NA (NA) +0402_00321 C10H7NO4 1.6658902 C1=CC2=C(C(=C1)O)NC(=CC2=O)C(=O)O InChI=1S/C10H7NO4/c12-7-3-1-2-5-8(13)4-6(10(14)15)11-9(5)7/h1-4,12H,(H,11,13)(H,14,15) FBZONXHGGPHHIY-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Quinolines and derivatives (CHEMONTID:0001253) Quinoline carboxylic acids (CHEMONTID:0002552) NA (NA) NA (NA) +0402_00322 C8H8N2O3 1.6667376 C1=CC(=CN=C1)C(=O)NCC(=O)O InChI=1S/C8H8N2O3/c11-7(12)5-10-8(13)6-2-1-3-9-4-6/h1-4H,5H2,(H,10,13)(H,11,12) ZBSGKPYXQINNGF-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0402_00323 C6H13NO2 1.672887 [2H]C([2H])([2H])C(C)C[C@@H](C(=O)O)N 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CN1C2=C(C(=O)N(C1=O)C)NC(=O)N2 InChI=1S/C7H8N4O3/c1-10-4-3(8-6(13)9-4)5(12)11(2)7(10)14/h1-2H3,(H2,8,9,13) OTSBKHHWSQYEHK-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Imidazopyrimidines (CHEMONTID:0001797) Purines and purine derivatives (CHEMONTID:0000245) Xanthines (CHEMONTID:0000247) NA (NA) +0402_00353 C6H6O3 1.9264686 C1=CC(=C(C(=C1)O)O)O InChI=1S/C6H6O3/c7-4-2-1-3-5(8)6(4)9/h1-3,7-9H WQGWDDDVZFFDIG-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Phenols (CHEMONTID:0000134) Benzenetriols and derivatives (CHEMONTID:0001310) Pyrogallols and derivatives (CHEMONTID:0000397) 5-unsubstituted pyrrogallols (CHEMONTID:0004657) +0402_00354 C5H8N2O2 1.9373838 CC1CNC(=O)NC1=O InChI=1S/C5H8N2O2/c1-3-2-6-5(9)7-4(3)8/h3H,2H2,1H3,(H2,6,7,8,9) NBAKTGXDIBVZOO-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Diazines (CHEMONTID:0001346) Pyrimidines and pyrimidine derivatives (CHEMONTID:0000075) Hydropyrimidines (CHEMONTID:0002202) NA (NA) +0402_00355 C5H6N2O2 1.9406853 CC1=CNC(=O)NC1=O InChI=1S/C5H6N2O2/c1-3-2-6-5(9)7-4(3)8/h2H,1H3,(H2,6,7,8,9) RWQNBRDOKXIBIV-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Diazines (CHEMONTID:0001346) Pyrimidines and pyrimidine derivatives (CHEMONTID:0000075) Hydroxypyrimidines (CHEMONTID:0004161) NA (NA) +0402_00356 C8H11NO3 1.9423184 CC1=NC=C(C(=C1O)CO)CO InChI=1S/C8H11NO3/c1-5-8(12)7(4-11)6(3-10)2-9-5/h2,10-12H,3-4H2,1H3 LXNHXLLTXMVWPM-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Pyridines and derivatives (CHEMONTID:0000089) Pyridoxines (CHEMONTID:0001948) NA (NA) NA (NA) +0402_00357 C8H17NO2 1.9532445 C(CCCC(=O)O)CCCN InChI=1S/C8H17NO2/c9-7-5-3-1-2-4-6-8(10)11/h1-7,9H2,(H,10,11) UQXNEWQGGVUVQA-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Fatty Acyls (CHEMONTID:0003909) Fatty acids and conjugates (CHEMONTID:0000262) Medium-chain fatty acids (CHEMONTID:0003086) NA (NA) +0402_00358 C6H6O2 1.9541129 C1=CC(=CC=C1O)O InChI=1S/C6H6O2/c7-5-1-2-6(8)4-3-5/h1-4,7-8H QIGBRXMKCJKVMJ-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Phenols (CHEMONTID:0000134) Benzenediols (CHEMONTID:0001286) Hydroquinones (CHEMONTID:0000136) NA (NA) +0402_00359 C9H13NO2 1.9553085 CNCC(C1=CC=C(C=C1)O)O InChI=1S/C9H13NO2/c1-10-6-9(12)7-2-4-8(11)5-3-7/h2-5,9-12H,6H2,1H3 YRCWQPVGYLYSOX-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Phenols (CHEMONTID:0000134) 1-hydroxy-2-unsubstituted benzenoids (CHEMONTID:0004646) NA (NA) NA (NA) +0402_00360 C6H12O3 1.9664525 CC[C@@H](C)[C@H](C(=O)O)O InChI=1S/C6H12O3/c1-3-4(2)5(7)6(8)9/h4-5,7H,3H2,1-2H3,(H,8,9)/t4-,5-/m1/s1 RILPIWOPNGRASR-RFZPGFLSSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Fatty Acyls (CHEMONTID:0003909) Fatty acids and conjugates (CHEMONTID:0000262) Hydroxy fatty acids (CHEMONTID:0000341) NA (NA) +0402_00361 C10H13N5O5 1.9794546 C1=NC2=C(N1[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)N=C(NC2=O)N InChI=1S/C10H13N5O5/c11-10-13-7-4(8(19)14-10)12-2-15(7)9-6(18)5(17)3(1-16)20-9/h2-3,5-6,9,16-18H,1H2,(H3,11,13,14,19)/t3-,5-,6-,9-/m1/s1 NYHBQMYGNKIUIF-UUOKFMHZSA-N Organic compounds (CHEMONTID:0000000) Nucleosides, nucleotides, and analogues (CHEMONTID:0000289) Purine nucleosides (CHEMONTID:0000479) NA (NA) NA (NA) NA (NA) +0402_00362 C5H5N5 1.9901789 C1=NC2=NC=NC(=C2N1)N InChI=1S/C5H5N5/c6-4-3-5(9-1-7-3)10-2-8-4/h1-2H,(H3,6,7,8,9,10) GFFGJBXGBJISGV-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Imidazopyrimidines (CHEMONTID:0001797) Purines and purine derivatives (CHEMONTID:0000245) 6-aminopurines (CHEMONTID:0002987) NA (NA) +0402_00363 C6H12O3 2.0153468 CC(C)C[C@@H](C(=O)O)O InChI=1S/C6H12O3/c1-4(2)3-5(7)6(8)9/h4-5,7H,3H2,1-2H3,(H,8,9)/t5-/m0/s1 LVRFTAZAXQPQHI-YFKPBYRVSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Fatty Acyls (CHEMONTID:0003909) Fatty acids and conjugates (CHEMONTID:0000262) Hydroxy fatty acids (CHEMONTID:0000341) NA (NA) +0402_00364 C9H9NO4 2.0155266 C1=CC=C(C=C1)C(=O)NC(C(=O)O)O InChI=1S/C9H9NO4/c11-7(10-8(12)9(13)14)6-4-2-1-3-5-6/h1-5,8,12H,(H,10,11)(H,13,14) GCWCVCCEIQXUQU-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Benzoic acids and derivatives (CHEMONTID:0000176) Benzamides (CHEMONTID:0000178) Hippuric acids and derivatives (CHEMONTID:0000179) +0402_00365 C8H8O4 2.0381317 CC1=CC(=O)C(C(=O)O1)C(=O)C InChI=1S/C8H8O4/c1-4-3-6(10)7(5(2)9)8(11)12-4/h3,7H,1-2H3 PGRHXDWITVMQBC-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Pyrans (CHEMONTID:0000086) Pyranones and derivatives (CHEMONTID:0000481) Dihydropyranones (CHEMONTID:0001211) NA (NA) +0402_00366 C6H12O3 2.04339 CC(C)CC(C(=O)O)O InChI=1S/C6H12O3/c1-4(2)3-5(7)6(8)9/h4-5,7H,3H2,1-2H3,(H,8,9) LVRFTAZAXQPQHI-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Fatty Acyls (CHEMONTID:0003909) Fatty acids and conjugates (CHEMONTID:0000262) Hydroxy fatty acids (CHEMONTID:0000341) NA (NA) +0402_00367 C7H13NO3S 2.0739553 CC(=O)NC(CCSC)C(=O)O InChI=1S/C7H13NO3S/c1-5(9)8-6(7(10)11)3-4-12-2/h6H,3-4H2,1-2H3,(H,8,9)(H,10,11) XUYPXLNMDZIRQH-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0402_00368 C10H7NO2 2.0941975 C1=CC=C2C(=C1)C(=CC=N2)C(=O)O InChI=1S/C10H7NO2/c12-10(13)8-5-6-11-9-4-2-1-3-7(8)9/h1-6H,(H,12,13) VQMSRUREDGBWKT-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Quinolines and derivatives (CHEMONTID:0001253) Quinoline carboxylic acids (CHEMONTID:0002552) NA (NA) NA (NA) +0402_00369 C10H12N5O6P 2.1066954 C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@H]4[C@@H]([C@H](O3)CO)OP(=O)(O4)O)N InChI=1S/C10H12N5O6P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7-6(4(1-16)19-10)20-22(17,18)21-7/h2-4,6-7,10,16H,1H2,(H,17,18)(H2,11,12,13)/t4-,6-,7-,10-/m1/s1 KMYWVDDIPVNLME-KQYNXXCUSA-N Organic compounds (CHEMONTID:0000000) Nucleosides, nucleotides, and analogues (CHEMONTID:0000289) Purine nucleotides (CHEMONTID:0001506) Cyclic purine nucleotides (CHEMONTID:0001491) 2',3'-cyclic purine nucleotides (CHEMONTID:0001494) NA (NA) +0402_00370 C6H6N2O 2.1389566 C1=CC(=CN=C1)C(=O)N InChI=1S/C6H6N2O/c7-6(9)5-2-1-3-8-4-5/h1-4H,(H2,7,9) DFPAKSUCGFBDDF-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Pyridines and derivatives (CHEMONTID:0000089) Pyridinecarboxylic acids and derivatives (CHEMONTID:0001322) Pyridinecarboxamides (CHEMONTID:0001326) Nicotinamides (CHEMONTID:0002253) +0402_00371 C7H7NO3 2.1509912 C1=CC=C(C(=C1)C(=O)NO)O InChI=1S/C7H7NO3/c9-6-4-2-1-3-5(6)7(10)8-11/h1-4,9,11H,(H,8,10) HBROZNQEVUILML-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Benzoic acids and derivatives (CHEMONTID:0000176) Hydroxybenzoic acid derivatives (CHEMONTID:0001248) Salicylic acid and derivatives (CHEMONTID:0000487) +0402_00372 C7H11NO3 2.1642575 C/C=C(\C)/C(=O)NCC(=O)O InChI=1S/C7H11NO3/c1-3-5(2)7(11)8-4-6(9)10/h3H,4H2,1-2H3,(H,8,11)(H,9,10)/b5-3+ WRUSVQOKJIDBLP-HWKANZROSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0402_00373 C7H13NO3 2.165685 CCC(C)C(=O)NCC(=O)O InChI=1S/C7H13NO3/c1-3-5(2)7(11)8-4-6(9)10/h5H,3-4H2,1-2H3,(H,8,11)(H,9,10) HOACIBQKYRHBOW-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0402_00374 C15H16O9 2.1662297 C1=CC(=O)OC2=CC(=C(C=C21)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O InChI=1S/C15H16O9/c16-5-10-12(19)13(20)14(21)15(24-10)23-9-3-6-1-2-11(18)22-8(6)4-7(9)17/h1-4,10,12-17,19-21H,5H2/t10-,12-,13+,14-,15-/m1/s1 XHCADAYNFIFUHF-TVKJYDDYSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Coumarins and derivatives (CHEMONTID:0000145) Coumarin glycosides (CHEMONTID:0001743) NA (NA) NA (NA) +0402_00375 C9H10O4 2.1843825 COC1=C(C(=CC=C1)OC)C(=O)O InChI=1S/C9H10O4/c1-12-6-4-3-5-7(13-2)8(6)9(10)11/h3-5H,1-2H3,(H,10,11) MBIZFBDREVRUHY-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Benzoic acids and derivatives (CHEMONTID:0000176) Methoxybenzoic acids and derivatives (CHEMONTID:0002344) O-methoxybenzoic acids and derivatives (CHEMONTID:0002345) +0402_00376 C8H8O2 2.2061308 CC1=CC=CC=C1C(=O)O InChI=1S/C8H8O2/c1-6-4-2-3-5-7(6)8(9)10/h2-5H,1H3,(H,9,10) ZWLPBLYKEWSWPD-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Benzoic acids and derivatives (CHEMONTID:0000176) Benzoic acids (CHEMONTID:0002565) NA (NA) +0402_00377 C10H12N2O3 2.2131353 C1=CC=C(C(=C1)C(=O)CC(C(=O)O)N)N InChI=1S/C10H12N2O3/c11-7-4-2-1-3-6(7)9(13)5-8(12)10(14)15/h1-4,8H,5,11-12H2,(H,14,15) YGPSJZOEDVAXAB-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbonyl compounds (CHEMONTID:0001831) Ketones (CHEMONTID:0000118) Aryl ketones (CHEMONTID:0003670) +0402_00378 C8H11NO 2.2161874 C1=CC(=CC=C1CCN)O InChI=1S/C8H11NO/c9-6-5-7-1-3-8(10)4-2-7/h1-4,10H,5-6,9H2 DZGWFCGJZKJUFP-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Phenethylamines (CHEMONTID:0000186) NA (NA) NA (NA) +0402_00379 C9H10O3 2.2431691 C1=CC(=CC(=C1)O)CCC(=O)O InChI=1S/C9H10O3/c10-8-3-1-2-7(6-8)4-5-9(11)12/h1-3,6,10H,4-5H2,(H,11,12) QVWAEZJXDYOKEH-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Phenylpropanoic acids (CHEMONTID:0002551) NA (NA) NA (NA) NA (NA) +0402_00380 C8H6O3 2.2569152 C1=CC=C(C=C1)C(=O)C(=O)O InChI=1S/C8H6O3/c9-7(8(10)11)6-4-2-1-3-5-6/h1-5H,(H,10,11) FAQJJMHZNSSFSM-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Benzoyl derivatives (CHEMONTID:0000321) NA (NA) NA (NA) +0402_00381 C6H8O2 2.284976 C/C=C/C=C/C(=O)O InChI=1S/C6H8O2/c1-2-3-4-5-6(7)8/h2-5H,1H3,(H,7,8)/b3-2+,5-4+ WSWCOQWTEOXDQX-MQQKCMAXSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Fatty Acyls (CHEMONTID:0003909) Fatty acids and conjugates (CHEMONTID:0000262) Medium-chain fatty acids (CHEMONTID:0003086) NA (NA) +0402_00382 C8H10N4O3 2.2860187 CN1C2=C(NC1=O)N(C(=O)N(C2=O)C)C InChI=1S/C8H10N4O3/c1-10-4-5(9-7(10)14)11(2)8(15)12(3)6(4)13/h1-3H3,(H,9,14) BYXCFUMGEBZDDI-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Imidazopyrimidines (CHEMONTID:0001797) Purines and purine derivatives (CHEMONTID:0000245) Xanthines (CHEMONTID:0000247) NA (NA) +0402_00383 C7H5NO3S 2.2981044 C1=CC=C2C(=C1)C(=O)NS2(=O)=O InChI=1S/C7H5NO3S/c9-7-5-3-1-2-4-6(5)12(10,11)8-7/h1-4H,(H,8,9) CVHZOJJKTDOEJC-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Benzothiazoles (CHEMONTID:0000311) NA (NA) NA (NA) NA (NA) +0402_00384 C10H12N5O6P 2.3166316 C1[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=NC4=C(N=CN=C43)N)O)OP(=O)(O1)O InChI=1S/C10H12N5O6P/c11-8-5-9(13-2-12-8)15(3-14-5)10-6(16)7-4(20-10)1-19-22(17,18)21-7/h2-4,6-7,10,16H,1H2,(H,17,18)(H2,11,12,13)/t4-,6-,7-,10-/m1/s1 IVOMOUWHDPKRLL-KQYNXXCUSA-N Organic compounds (CHEMONTID:0000000) Nucleosides, nucleotides, and analogues (CHEMONTID:0000289) Purine nucleotides (CHEMONTID:0001506) Cyclic purine nucleotides (CHEMONTID:0001491) 3',5'-cyclic purine nucleotides (CHEMONTID:0001502) NA (NA) +0402_00385 C10H14N2O5 2.3440535 CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)CO)O InChI=1S/C10H14N2O5/c1-5-3-12(10(16)11-9(5)15)8-2-6(14)7(4-13)17-8/h3,6-8,13-14H,2,4H2,1H3,(H,11,15,16)/t6-,7+,8+/m0/s1 IQFYYKKMVGJFEH-XLPZGREQSA-N Organic compounds (CHEMONTID:0000000) Nucleosides, nucleotides, and analogues (CHEMONTID:0000289) Pyrimidine nucleosides (CHEMONTID:0000480) Pyrimidine 2'-deoxyribonucleosides (CHEMONTID:0002180) NA (NA) NA (NA) +0402_00386 C10H12N2O 2.3515941 C1=CC2=C(C=C1O)C(=CN2)CCN InChI=1S/C10H12N2O/c11-4-3-7-6-12-10-2-1-8(13)5-9(7)10/h1-2,5-6,12-13H,3-4,11H2 QZAYGJVTTNCVMB-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Indoles and derivatives (CHEMONTID:0000211) Tryptamines and derivatives (CHEMONTID:0000183) Serotonins (CHEMONTID:0001637) NA (NA) +0402_00387 C2H4OS 2.3543119 CC(=O)S InChI=1S/C2H4OS/c1-2(3)4/h1H3,(H,3,4) DUYAAUVXQSMXQP-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carbothioic S-acids (CHEMONTID:0003107) NA (NA) NA (NA) NA (NA) +0402_00388 C16H22N6O4 2.3561036 C1C[C@H](N(C1)C(=O)[C@H](CC2=CN=CN2)NC(=O)[C@@H]3CCC(=O)N3)C(=O)N InChI=1S/C16H22N6O4/c17-14(24)12-2-1-5-22(12)16(26)11(6-9-7-18-8-19-9)21-15(25)10-3-4-13(23)20-10/h7-8,10-12H,1-6H2,(H2,17,24)(H,18,19)(H,20,23)(H,21,25)/t10-,11-,12-/m0/s1 XNSAINXGIQZQOO-SRVKXCTJSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Peptides (CHEMONTID:0000348) Oligopeptides (CHEMONTID:0004831) +0402_00389 C7H6O2 2.363746 C1=CC(=CC=C1C=O)O InChI=1S/C7H6O2/c8-5-6-1-3-7(9)4-2-6/h1-5,9H RGHHSNMVTDWUBI-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbonyl compounds (CHEMONTID:0001831) Aldehydes (CHEMONTID:0000124) Aryl-aldehydes (CHEMONTID:0003213) +0402_00390 C9H11NO2 2.3731353 [2H]C1=C(C(=C(C(=C1[2H])[2H])C[C@@H](C(=O)O)N)[2H])[2H] InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)/t8-/m0/s1/i1D,2D,3D,4D,5D COLNVLDHVKWLRT-HRVDQBBZSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0402_00391 C6H5NO3 2.4092624 C1=CC(=CC=C1[N+](=O)[O-])O InChI=1S/C6H5NO3/c8-6-3-1-5(2-4-6)7(9)10/h1-4,8H BTJIUGUIPKRLHP-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Phenols (CHEMONTID:0000134) Nitrophenols (CHEMONTID:0000141) NA (NA) NA (NA) +0402_00392 C9H9NO3 2.4175783 [2H]C1=C(C(=C(C(=C1[2H])[2H])C(=O)NCC(=O)O)[2H])[2H] InChI=1S/C9H9NO3/c11-8(12)6-10-9(13)7-4-2-1-3-5-7/h1-5H,6H2,(H,10,13)(H,11,12)/i1D,2D,3D,4D,5D QIAFMBKCNZACKA-RALIUCGRSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Benzoic acids and derivatives (CHEMONTID:0000176) Benzamides (CHEMONTID:0000178) Hippuric acids and derivatives (CHEMONTID:0000179) +0402_00393 C9H13NO 2.4321401 CNCCC1=CC=C(C=C1)O InChI=1S/C9H13NO/c1-10-7-6-8-2-4-9(11)5-3-8/h2-5,10-11H,6-7H2,1H3 AXVZFRBSCNEKPQ-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Phenethylamines (CHEMONTID:0000186) NA (NA) NA (NA) +0402_00394 C8H8O3 2.4613677 C1=CC=C(C(=C1)CC(=O)O)O InChI=1S/C8H8O3/c9-7-4-2-1-3-6(7)5-8(10)11/h1-4,9H,5H2,(H,10,11) CCVYRRGZDBSHFU-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Phenylacetic acids (CHEMONTID:0000418) 2(hydroxyphenyl)acetic acids (CHEMONTID:0004644) NA (NA) +0402_00395 C6H10O3 2.4765021 CC(C)CC(=O)C(=O)O InChI=1S/C6H10O3/c1-4(2)3-5(7)6(8)9/h4H,3H2,1-2H3,(H,8,9) BKAJNAXTPSGJCU-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Keto acids and derivatives (CHEMONTID:0000389) Short-chain keto acids and derivatives (CHEMONTID:0001416) NA (NA) NA (NA) +0402_00396 C10H13N5O4 2.476592 C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)N InChI=1S/C10H13N5O4/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(18)6(17)4(1-16)19-10/h2-4,6-7,10,16-18H,1H2,(H2,11,12,13)/t4-,6-,7-,10-/m1/s1 OIRDTQYFTABQOQ-KQYNXXCUSA-N Organic compounds (CHEMONTID:0000000) Nucleosides, nucleotides, and analogues (CHEMONTID:0000289) Purine nucleosides (CHEMONTID:0000479) NA (NA) NA (NA) NA (NA) +0402_00397 C9H9NO4 2.4824201 C1=CC=C(C(=C1)C(=O)NCC(=O)O)O InChI=1S/C9H9NO4/c11-7-4-2-1-3-6(7)9(14)10-5-8(12)13/h1-4,11H,5H2,(H,10,14)(H,12,13) ONJSZLXSECQROL-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Benzoic acids and derivatives (CHEMONTID:0000176) Benzamides (CHEMONTID:0000178) Hippuric acids and derivatives (CHEMONTID:0000179) +0402_00398 C10H9NO2 2.4932271 [2H]C1=C(C(=C2C(=C1[2H])C(=C(N2)[2H])CC(=O)O)[2H])[2H] InChI=1S/C10H9NO2/c12-10(13)5-7-6-11-9-4-2-1-3-8(7)9/h1-4,6,11H,5H2,(H,12,13)/i1D,2D,3D,4D,6D SEOVTRFCIGRIMH-SNOLXCFTSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Indoles and derivatives (CHEMONTID:0000211) Indolyl carboxylic acids and derivatives (CHEMONTID:0001290) Indole-3-acetic acid derivatives (CHEMONTID:0001252) NA (NA) +0402_00399 C9H10O3 2.4956837 C1=CC(=CC=C1CCC(=O)O)O InChI=1S/C9H10O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-2,4-5,10H,3,6H2,(H,11,12) NMHMNPHRMNGLLB-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Phenylpropanoic acids (CHEMONTID:0002551) NA (NA) NA (NA) NA (NA) +0402_00400 C10H9NO2 2.5125101 C1=CC=C2C(=C1)C(=CN2)CC(=O)O InChI=1S/C10H9NO2/c12-10(13)5-7-6-11-9-4-2-1-3-8(7)9/h1-4,6,11H,5H2,(H,12,13) SEOVTRFCIGRIMH-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Indoles and derivatives (CHEMONTID:0000211) Indolyl carboxylic acids and derivatives (CHEMONTID:0001290) Indole-3-acetic acid derivatives (CHEMONTID:0001252) NA (NA) +0402_00401 C8H8O3 2.5141939 COC1=C(C=CC(=C1)C=O)O InChI=1S/C8H8O3/c1-11-8-4-6(5-9)2-3-7(8)10/h2-5,10H,1H3 MWOOGOJBHIARFG-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Phenols (CHEMONTID:0000134) Methoxyphenols (CHEMONTID:0000190) NA (NA) NA (NA) +0402_00402 C7H8N2O 2.5410031 CNC(=O)C1=CN=CC=C1 InChI=1S/C7H8N2O/c1-8-7(10)6-3-2-4-9-5-6/h2-5H,1H3,(H,8,10) ZYVXHFWBYUDDBM-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Pyridines and derivatives (CHEMONTID:0000089) Pyridinecarboxylic acids and derivatives (CHEMONTID:0001322) Pyridinecarboxamides (CHEMONTID:0001326) Nicotinamides (CHEMONTID:0002253) +0402_00403 C8H9NO4 2.5436436 CC1=NC=C(C(=C1O)C(=O)O)CO InChI=1S/C8H9NO4/c1-4-7(11)6(8(12)13)5(3-10)2-9-4/h2,10-11H,3H2,1H3,(H,12,13) HXACOUQIXZGNBF-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Pyridines and derivatives (CHEMONTID:0000089) Pyridinecarboxylic acids and derivatives (CHEMONTID:0001322) Pyridinecarboxylic acids (CHEMONTID:0002414) NA (NA) +0402_00404 C10H7NO3 2.5692388 C1=CC=C2C(=C1)C(=O)C=C(N2)C(=O)O InChI=1S/C10H7NO3/c12-9-5-8(10(13)14)11-7-4-2-1-3-6(7)9/h1-5H,(H,11,12)(H,13,14) HCZHHEIFKROPDY-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Quinolines and derivatives (CHEMONTID:0001253) Quinoline carboxylic acids (CHEMONTID:0002552) NA (NA) NA (NA) +0402_00405 C9H13NO2 2.5731336 COC1=C(C=CC(=C1)CCN)O InChI=1S/C9H13NO2/c1-12-9-6-7(4-5-10)2-3-8(9)11/h2-3,6,11H,4-5,10H2,1H3 DIVQKHQLANKJQO-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Phenols (CHEMONTID:0000134) Methoxyphenols (CHEMONTID:0000190) NA (NA) NA (NA) +0402_00406 C8H9NO2 2.5765594 CC(=O)NC1=CC=C(C=C1)O InChI=1S/C8H9NO2/c1-6(10)9-7-2-4-8(11)5-3-7/h2-5,11H,1H3,(H,9,10) RZVAJINKPMORJF-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Phenols (CHEMONTID:0000134) 1-hydroxy-2-unsubstituted benzenoids (CHEMONTID:0004646) NA (NA) NA (NA) +0402_00407 C9H10N2O4 2.5783919 C1=CC(=CC=C1C[C@H](C(=O)O)N)[N+](=O)[O-] InChI=1S/C9H10N2O4/c10-8(9(12)13)5-6-1-3-7(4-2-6)11(14)15/h1-4,8H,5,10H2,(H,12,13)/t8-/m1/s1 GTVVZTAFGPQSPC-MRVPVSSYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0402_00408 C8H7NO4S 2.586181 C1=CC=C2C(=C1)C(=CN2)OS(=O)(=O)O InChI=1S/C8H7NO4S/c10-14(11,12)13-8-5-9-7-4-2-1-3-6(7)8/h1-5,9H,(H,10,11,12) BXFFHSIDQOFMLE-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Organic sulfuric acids and derivatives (CHEMONTID:0000403) Arylsulfates (CHEMONTID:0004258) NA (NA) NA (NA) +0402_00409 C11H11NO3 2.5894572 C1=CC=C2C(=C1)C(=CN2)CC(C(=O)O)O InChI=1S/C11H11NO3/c13-10(11(14)15)5-7-6-12-9-4-2-1-3-8(7)9/h1-4,6,10,12-13H,5H2,(H,14,15) XGILAAMKEQUXLS-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Indoles and derivatives (CHEMONTID:0000211) Indolyl carboxylic acids and derivatives (CHEMONTID:0001290) NA (NA) NA (NA) +0402_00410 C11H12N2O2 2.6629462 [2H]C1=C(C(=C2C(=C1[2H])C(=C(N2)[2H])C[C@@H](C(=O)O)N)[2H])[2H] InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1/i1D,2D,3D,4D,6D QIVBCDIJIAJPQS-HLTLGYGQSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Indoles and derivatives (CHEMONTID:0000211) Indolyl carboxylic acids and derivatives (CHEMONTID:0001290) NA (NA) NA (NA) +0402_00411 C10H12O4 2.664316 COC1=C(C=C(C=C1)CC(=O)O)OC InChI=1S/C10H12O4/c1-13-8-4-3-7(6-10(11)12)5-9(8)14-2/h3-5H,6H2,1-2H3,(H,11,12) WUAXWQRULBZETB-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Methoxybenzenes (CHEMONTID:0004113) Dimethoxybenzenes (CHEMONTID:0004111) NA (NA) +0402_00412 C10H18N2O3 2.668773 C[C@H]1[C@H](NC(=O)N1)CCCCCC(=O)O InChI=1S/C10H18N2O3/c1-7-8(12-10(15)11-7)5-3-2-4-6-9(13)14/h7-8H,2-6H2,1H3,(H,13,14)(H2,11,12,15)/t7-,8+/m0/s1 AUTOLBMXDDTRRT-JGVFFNPUSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Fatty Acyls (CHEMONTID:0003909) Fatty acids and conjugates (CHEMONTID:0000262) Medium-chain fatty acids (CHEMONTID:0003086) NA (NA) +0402_00413 C7H8O3S 2.6696273 CC1=CC=C(C=C1)S(=O)(=O)O InChI=1S/C7H8O3S/c1-6-2-4-7(5-3-6)11(8,9)10/h2-5H,1H3,(H,8,9,10) JOXIMZWYDAKGHI-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Benzenesulfonic acids and derivatives (CHEMONTID:0000032) p-Methylbenzenesulfonates (CHEMONTID:0003278) NA (NA) +0402_00414 C7H8N4O2 2.6794099 CN1C=NC2=C1C(=O)N(C(=O)N2)C InChI=1S/C7H8N4O2/c1-10-3-8-5-4(10)6(12)11(2)7(13)9-5/h3H,1-2H3,(H,9,13) QUNWUDVFRNGTCO-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Imidazopyrimidines (CHEMONTID:0001797) Purines and purine derivatives (CHEMONTID:0000245) Xanthines (CHEMONTID:0000247) NA (NA) +0402_00415 C5H10N2O3 2.6798728 C[C@@H](C(=O)NCC(=O)[O-])[NH3+] InChI=1S/C5H10N2O3/c1-3(6)5(10)7-2-4(8)9/h3H,2,6H2,1H3,(H,7,10)(H,8,9)/t3-/m0/s1 CXISPYVYMQWFLE-VKHMYHEASA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Peptides (CHEMONTID:0000348) Dipeptides (CHEMONTID:0004830) +0402_00416 C11H12N2O2 2.6850783 C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O)N InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 QIVBCDIJIAJPQS-VIFPVBQESA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Indoles and derivatives (CHEMONTID:0000211) Indolyl carboxylic acids and derivatives (CHEMONTID:0001290) NA (NA) NA (NA) +0402_00417 C13H16N2O4 2.6867847 C1=CC=C(C=C1)CC(=O)N[C@@H](CCC(=O)N)C(=O)O InChI=1S/C13H16N2O4/c14-11(16)7-6-10(13(18)19)15-12(17)8-9-4-2-1-3-5-9/h1-5,10H,6-8H2,(H2,14,16)(H,15,17)(H,18,19)/t10-/m0/s1 JFLIEFSWGNOPJJ-JTQLQIEISA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0402_00418 C10H11NO3 2.6879478 C1=CC=C(C=C1)CC(=O)NCC(=O)O InChI=1S/C10H11NO3/c12-9(11-7-10(13)14)6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,11,12)(H,13,14) UTYVDVLMYQPLQB-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0402_00419 C11H11NO3 2.7183304 COC1=CC2=C(C=C1)NC=C2CC(=O)O InChI=1S/C11H11NO3/c1-15-8-2-3-10-9(5-8)7(6-12-10)4-11(13)14/h2-3,5-6,12H,4H2,1H3,(H,13,14) COCNDHOPIHDTHK-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Indoles and derivatives (CHEMONTID:0000211) Indolyl carboxylic acids and derivatives (CHEMONTID:0001290) Indole-3-acetic acid derivatives (CHEMONTID:0001252) NA (NA) +0402_00420 C8H15NO3 2.7340651 CC(C)C[C@@H](C(=O)O)NC(=O)C InChI=1S/C8H15NO3/c1-5(2)4-7(8(11)12)9-6(3)10/h5,7H,4H2,1-3H3,(H,9,10)(H,11,12)/t7-/m0/s1 WXNXCEHXYPACJF-ZETCQYMHSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0402_00421 C10H11NO3 2.7358929 CC1=CC=CC=C1C(=O)NCC(=O)O InChI=1S/C10H11NO3/c1-7-4-2-3-5-8(7)10(14)11-6-9(12)13/h2-5H,6H2,1H3,(H,11,14)(H,12,13) YOEBAVRJHRCKRE-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Benzoic acids and derivatives (CHEMONTID:0000176) Benzamides (CHEMONTID:0000178) Hippuric acids and derivatives (CHEMONTID:0000179) +0402_00422 C7H8N4O2 2.7545665 CN1C2=C(C(=O)N(C1=O)C)NC=N2 InChI=1S/C7H8N4O2/c1-10-5-4(8-3-9-5)6(12)11(2)7(10)13/h3H,1-2H3,(H,8,9) ZFXYFBGIUFBOJW-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Imidazopyrimidines (CHEMONTID:0001797) Purines and purine derivatives (CHEMONTID:0000245) Xanthines (CHEMONTID:0000247) NA (NA) +0402_00423 C13H16O7 2.7705986 CC1=CC=C(C=C1)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C(=O)O)O)O)O InChI=1S/C13H16O7/c1-6-2-4-7(5-3-6)19-13-10(16)8(14)9(15)11(20-13)12(17)18/h2-5,8-11,13-16H,1H3,(H,17,18)/t8-,9-,10+,11-,13+/m0/s1 JPAUCQAJHLSMQW-XPORZQOISA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbohydrates and carbohydrate conjugates (CHEMONTID:0000011) Glycosyl compounds (CHEMONTID:0002105) Phenolic glycosides (CHEMONTID:0004165) +0402_00424 C9H10O2 2.7758727 CC(=O)OCC1=CC=CC=C1 InChI=1S/C9H10O2/c1-8(10)11-7-9-5-3-2-4-6-9/h2-6H,7H2,1H3 QUKGYYKBILRGFE-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Benzyloxycarbonyls (CHEMONTID:0001097) NA (NA) NA (NA) +0402_00425 C15H14O6 2.8175248 C1[C@@H]([C@H](OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)O InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15+/m0/s1 PFTAWBLQPZVEMU-DZGCQCFKSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Flavonoids (CHEMONTID:0000334) Flavans (CHEMONTID:0000337) Flavan-3-ols (CHEMONTID:0003012) Catechins (CHEMONTID:0001584) +0402_00426 C8H8O4 2.8445774 COC1=CC(=C(C=C1)O)C(=O)O InChI=1S/C8H8O4/c1-12-5-2-3-7(9)6(4-5)8(10)11/h2-4,9H,1H3,(H,10,11) IZZIWIAOVZOBLF-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Benzoic acids and derivatives (CHEMONTID:0000176) Methoxybenzoic acids and derivatives (CHEMONTID:0002344) M-methoxybenzoic acids and derivatives (CHEMONTID:0002347) +0402_00427 C13H18O7 2.8894964 C1=CC=C(C(=C1)CO)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O InChI=1S/C13H18O7/c14-5-7-3-1-2-4-8(7)19-13-12(18)11(17)10(16)9(6-15)20-13/h1-4,9-18H,5-6H2/t9-,10-,11+,12-,13-/m1/s1 NGFMICBWJRZIBI-UJPOAAIJSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbohydrates and carbohydrate conjugates (CHEMONTID:0000011) Glycosyl compounds (CHEMONTID:0002105) Phenolic glycosides (CHEMONTID:0004165) +0402_00428 C7H6O4 2.8979808 C1=CC(=C(C(=C1)O)C(=O)O)O InChI=1S/C7H6O4/c8-4-2-1-3-5(9)6(4)7(10)11/h1-3,8-9H,(H,10,11) AKEUNCKRJATALU-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Benzoic acids and derivatives (CHEMONTID:0000176) Hydroxybenzoic acid derivatives (CHEMONTID:0001248) Salicylic acid and derivatives (CHEMONTID:0000487) +0402_00429 C7H8O4S 2.9006896 CC1=CC=C(C=C1)OS(=O)(=O)O InChI=1S/C7H8O4S/c1-6-2-4-7(5-3-6)11-12(8,9)10/h2-5H,1H3,(H,8,9,10) WGNAKZGUSRVWRH-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Organic sulfuric acids and derivatives (CHEMONTID:0000403) Arylsulfates (CHEMONTID:0004258) Phenylsulfates (CHEMONTID:0002626) NA (NA) +0402_00430 C7H8O2 2.9268666 C1=CC(=CC(=C1)O)CO InChI=1S/C7H8O2/c8-5-6-2-1-3-7(9)4-6/h1-4,8-9H,5H2 OKVJCVWFVRATSG-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Benzyl alcohols (CHEMONTID:0000033) NA (NA) NA (NA) +0402_00431 C9H10O3 2.9328406 C1=CC=C(C(=C1)CCC(=O)O)O InChI=1S/C9H10O3/c10-8-4-2-1-3-7(8)5-6-9(11)12/h1-4,10H,5-6H2,(H,11,12) CJBDUOMQLFKVQC-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Phenylpropanoic acids (CHEMONTID:0002551) NA (NA) NA (NA) NA (NA) +0402_00432 C6H6O2 2.933149 C1=CC=C(C(=C1)O)O InChI=1S/C6H6O2/c7-5-3-1-2-4-6(5)8/h1-4,7-8H YCIMNLLNPGFGHC-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Phenols (CHEMONTID:0000134) Benzenediols (CHEMONTID:0001286) Catechols (CHEMONTID:0000135) NA (NA) +0402_00433 C26H42N7O17P3S 2.9499589 CC(=CC(=O)SCCNC(=O)CCNC(=O)C(C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O)C InChI=1S/C26H42N7O17P3S/c1-14(2)9-17(35)54-8-7-28-16(34)5-6-29-24(38)21(37)26(3,4)11-47-53(44,45)50-52(42,43)46-10-15-20(49-51(39,40)41)19(36)25(48-15)33-13-32-18-22(27)30-12-31-23(18)33/h9,12-13,15,19-21,25,36-37H,5-8,10-11H2,1-4H3,(H,28,34)(H,29,38)(H,42,43)(H,44,45)(H2,27,30,31)(H2,39,40,41)/t15-,19-,20-,21?,25-/m1/s1 BXIPALATIYNHJN-TVCSPYKZSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Fatty Acyls (CHEMONTID:0003909) Fatty acyl thioesters (CHEMONTID:0003327) Acyl CoAs (CHEMONTID:0001090) NA (NA) +0402_00434 C21H31N3O5 2.9562485 C1C[C@H](N(C1)C(=O)[C@H](CCCCN)N[C@@H](CCC2=CC=CC=C2)C(=O)O)C(=O)O InChI=1S/C21H31N3O5/c22-13-5-4-9-16(19(25)24-14-6-10-18(24)21(28)29)23-17(20(26)27)12-11-15-7-2-1-3-8-15/h1-3,7-8,16-18,23H,4-6,9-14,22H2,(H,26,27)(H,28,29)/t16-,17-,18-/m0/s1 RLAWWYSOJDYHDC-BZSNNMDCSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Peptides (CHEMONTID:0000348) Dipeptides (CHEMONTID:0004830) +0402_00435 C8H7NO 2.9779068 C1=CC2=C(C=CN2)C=C1O InChI=1S/C8H7NO/c10-7-1-2-8-6(5-7)3-4-9-8/h1-5,9-10H LMIQERWZRIFWNZ-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Indoles and derivatives (CHEMONTID:0000211) Hydroxyindoles (CHEMONTID:0004162) NA (NA) NA (NA) +0402_00436 C11H13NO3 2.9873136 CC(=O)N[C@@H](CC1=CC=CC=C1)C(=O)O InChI=1S/C11H13NO3/c1-8(13)12-10(11(14)15)7-9-5-3-2-4-6-9/h2-6,10H,7H2,1H3,(H,12,13)(H,14,15)/t10-/m0/s1 CBQJSKKFNMDLON-JTQLQIEISA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0402_00437 C11H9NO3 2.9982736 C1=CC=C2C(=C1)C(=CN2)CC(=O)C(=O)O InChI=1S/C11H9NO3/c13-10(11(14)15)5-7-6-12-9-4-2-1-3-8(7)9/h1-4,6,12H,5H2,(H,14,15) RSTKLPZEZYGQPY-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Indoles and derivatives (CHEMONTID:0000211) Indolyl carboxylic acids and derivatives (CHEMONTID:0001290) NA (NA) NA (NA) +0402_00438 C13H14N2O3 3.0142467 CC(=O)NC(CC1=CNC2=CC=CC=C21)C(=O)O InChI=1S/C13H14N2O3/c1-8(16)15-12(13(17)18)6-9-7-14-11-5-3-2-4-10(9)11/h2-5,7,12,14H,6H2,1H3,(H,15,16)(H,17,18) DZTHIGRZJZPRDV-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0402_00439 C11H15N5O4 3.0184475 CN1C=NC2=C(C1=N)N=CN2[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O InChI=1S/C11H15N5O4/c1-15-3-14-10-6(9(15)12)13-4-16(10)11-8(19)7(18)5(2-17)20-11/h3-5,7-8,11-12,17-19H,2H2,1H3/t5-,7-,8-,11-/m1/s1 GFYLSDSUCHVORB-IOSLPCCCSA-N Organic compounds (CHEMONTID:0000000) Nucleosides, nucleotides, and analogues (CHEMONTID:0000289) Purine nucleosides (CHEMONTID:0000479) NA (NA) NA (NA) NA (NA) +0402_00440 C8H9NO 3.0378842 C1CC2=C(C=CN2)C(=O)C1 InChI=1S/C8H9NO/c10-8-3-1-2-7-6(8)4-5-9-7/h4-5,9H,1-3H2 KASJZXHXXNEULX-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Indoles and derivatives (CHEMONTID:0000211) NA (NA) NA (NA) NA (NA) +0402_00441 C13H14N2O3 3.0529196 CC(=O)N[C@H](CC1=CNC2=CC=CC=C21)C(=O)O InChI=1S/C13H14N2O3/c1-8(16)15-12(13(17)18)6-9-7-14-11-5-3-2-4-10(9)11/h2-5,7,12,14H,6H2,1H3,(H,15,16)(H,17,18)/t12-/m1/s1 DZTHIGRZJZPRDV-GFCCVEGCSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0402_00442 C8H8O3 3.0535651 CC(=O)C1=C(C=C(C=C1)O)O InChI=1S/C8H8O3/c1-5(9)7-3-2-6(10)4-8(7)11/h2-4,10-11H,1H3 SULYEHHGGXARJS-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbonyl compounds (CHEMONTID:0001831) Ketones (CHEMONTID:0000118) Aryl ketones (CHEMONTID:0003670) +0402_00443 C8H8O3 3.0583532 CC(=O)OC1=CC=CC(=C1)O InChI=1S/C8H8O3/c1-6(9)11-8-4-2-3-7(10)5-8/h2-5,10H,1H3 ZZPKZRHERLGEKA-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Phenol esters (CHEMONTID:0002319) NA (NA) NA (NA) NA (NA) +0402_00444 C6H12O2 3.0600355 CC(C)CCC(=O)O InChI=1S/C6H12O2/c1-5(2)3-4-6(7)8/h5H,3-4H2,1-2H3,(H,7,8) FGKJLKRYENPLQH-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Fatty Acyls (CHEMONTID:0003909) Fatty acids and conjugates (CHEMONTID:0000262) Branched fatty acids (CHEMONTID:0000338) Methyl-branched fatty acids (CHEMONTID:0003544) +0402_00445 C8H15N7O2S3 3.0672954 C1=C(N=C(S1)N=C(N)N)CSCCC(=NS(=O)(=O)N)N InChI=1S/C8H15N7O2S3/c9-6(15-20(12,16)17)1-2-18-3-5-4-19-8(13-5)14-7(10)11/h4H,1-3H2,(H2,9,15)(H2,12,16,17)(H4,10,11,13,14) XUFQPHANEAPEMJ-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Azoles (CHEMONTID:0000436) Thiazoles (CHEMONTID:0000095) 2,4-disubstituted thiazoles (CHEMONTID:0002634) NA (NA) +0402_00446 C10H7NO2 3.0684201 C1=CC=C2C(=C1)C=CC(=N2)C(=O)O InChI=1S/C10H7NO2/c12-10(13)9-6-5-7-3-1-2-4-8(7)11-9/h1-6H,(H,12,13) LOAUVZALPPNFOQ-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Quinolines and derivatives (CHEMONTID:0001253) Quinoline carboxylic acids (CHEMONTID:0002552) NA (NA) NA (NA) +0402_00447 C8H11NO 3.0737389 C1=CC=C(C=C1)C(CN)O InChI=1S/C8H11NO/c9-6-8(10)7-4-2-1-3-5-7/h1-5,8,10H,6,9H2 ULSIYEODSMZIPX-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic nitrogen compounds (CHEMONTID:0004707) Organonitrogen compounds (CHEMONTID:0000278) Amines (CHEMONTID:0002449) Aralkylamines (CHEMONTID:0003899) NA (NA) +0402_00448 C12H14N2O2 3.0895318 CC(=O)NCCC1=CNC2=C1C=C(C=C2)O InChI=1S/C12H14N2O2/c1-8(15)13-5-4-9-7-14-12-3-2-10(16)6-11(9)12/h2-3,6-7,14,16H,4-5H2,1H3,(H,13,15) MVAWJSIDNICKHF-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Indoles and derivatives (CHEMONTID:0000211) Hydroxyindoles (CHEMONTID:0004162) NA (NA) NA (NA) +0402_00449 C7H7NO2 3.1242349 C1=CC=C(C(=C1)C(=O)N)O InChI=1S/C7H7NO2/c8-7(10)5-3-1-2-4-6(5)9/h1-4,9H,(H2,8,10) SKZKKFZAGNVIMN-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Phenols (CHEMONTID:0000134) 1-hydroxy-4-unsubstituted benzenoids (CHEMONTID:0004647) NA (NA) NA (NA) +0402_00450 C11H11NO2 3.1278963 C1=CC=C2C(=C1)C(=CN2)CCC(=O)O InChI=1S/C11H11NO2/c13-11(14)6-5-8-7-12-10-4-2-1-3-9(8)10/h1-4,7,12H,5-6H2,(H,13,14) GOLXRNDWAUTYKT-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Indoles and derivatives (CHEMONTID:0000211) Indolyl carboxylic acids and derivatives (CHEMONTID:0001290) NA (NA) NA (NA) +0402_00451 C18H16O8 3.1404403 C1=CC(=C(C=C1C[C@H](C(=O)O)OC(=O)/C=C/C2=CC(=C(C=C2)O)O)O)O InChI=1S/C18H16O8/c19-12-4-1-10(7-14(12)21)3-6-17(23)26-16(18(24)25)9-11-2-5-13(20)15(22)8-11/h1-8,16,19-22H,9H2,(H,24,25)/b6-3+/t16-/m1/s1 DOUMFZQKYFQNTF-WUTVXBCWSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Cinnamic acids and derivatives (CHEMONTID:0000476) Hydroxycinnamic acids and derivatives (CHEMONTID:0001391) Coumaric acids and derivatives (CHEMONTID:0000059) NA (NA) +0402_00452 C9H8O2 3.170678 C1=CC=C(C=C1)/C=C\C(=O)O InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6- WBYWAXJHAXSJNI-SREVYHEPSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Cinnamic acids and derivatives (CHEMONTID:0000476) Cinnamic acids (CHEMONTID:0002504) NA (NA) NA (NA) +0402_00453 C13H14N2O3 3.242944 C[C@@H](C(=O)O)NC(=O)CC1=CNC2=CC=CC=C21 InChI=1S/C13H14N2O3/c1-8(13(17)18)15-12(16)6-9-7-14-11-5-3-2-4-10(9)11/h2-5,7-8,14H,6H2,1H3,(H,15,16)(H,17,18)/t8-/m0/s1 FBDCJLXTUCMFLF-QMMMGPOBSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0402_00454 C9H8O2 3.2433658 C1=CC=C(C=C1)/C=C/C(=O)O InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ WBYWAXJHAXSJNI-VOTSOKGWSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Cinnamic acids and derivatives (CHEMONTID:0000476) Cinnamic acids (CHEMONTID:0002504) NA (NA) NA (NA) +0402_00455 C15H14O6 3.2753522 C1[C@H]([C@H](OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)O InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15-/m1/s1 PFTAWBLQPZVEMU-UKRRQHHQSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Flavonoids (CHEMONTID:0000334) Flavans (CHEMONTID:0000337) Flavan-3-ols (CHEMONTID:0003012) Catechins (CHEMONTID:0001584) +0402_00456 C6H6N4S 3.2836359 CSC1=NC=NC2=C1NC=N2 InChI=1S/C6H6N4S/c1-11-6-4-5(8-2-7-4)9-3-10-6/h2-3H,1H3,(H,7,8,9,10) UIJIQXGRFSPYQW-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Imidazopyrimidines (CHEMONTID:0001797) Purines and purine derivatives (CHEMONTID:0000245) 6-thiopurines (CHEMONTID:0003453) NA (NA) +0402_00457 C8H15NO3 3.2929056 CCCCCC(=O)NCC(=O)O InChI=1S/C8H15NO3/c1-2-3-4-5-7(10)9-6-8(11)12/h2-6H2,1H3,(H,9,10)(H,11,12) UPCKIPHSXMXJOX-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0402_00458 C15H10O8 3.305145 C1=C(C=C(C(=C1O)O)O)C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O InChI=1S/C15H10O8/c16-6-3-7(17)11-10(4-6)23-15(14(22)13(11)21)5-1-8(18)12(20)9(19)2-5/h1-4,16-20,22H IKMDFBPHZNJCSN-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Flavonoids (CHEMONTID:0000334) Flavones (CHEMONTID:0001615) Flavonols (CHEMONTID:0001136) NA (NA) +0402_00459 C11H13NO3 3.3164273 C1=CC=C(C=C1)CCC(=O)NCC(=O)O InChI=1S/C11H13NO3/c13-10(12-8-11(14)15)7-6-9-4-2-1-3-5-9/h1-5H,6-8H2,(H,12,13)(H,14,15) YEIQSAXUPKPPBN-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0402_00460 C13H21NO3 3.3802737 CC(C)(C)NC[C@@H](C1=CC(=C(C=C1)O)CO)O InChI=1S/C13H21NO3/c1-13(2,3)14-7-12(17)9-4-5-11(16)10(6-9)8-15/h4-6,12,14-17H,7-8H2,1-3H3/t12-/m0/s1 NDAUXUAQIAJITI-LBPRGKRZSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Benzyl alcohols (CHEMONTID:0000033) NA (NA) NA (NA) +0402_00461 C8H8O3 3.4384072 CC1=C(C(=CC=C1)C(=O)O)O InChI=1S/C8H8O3/c1-5-3-2-4-6(7(5)9)8(10)11/h2-4,9H,1H3,(H,10,11) WHSXTWFYRGOBGO-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Benzoic acids and derivatives (CHEMONTID:0000176) Hydroxybenzoic acid derivatives (CHEMONTID:0001248) Salicylic acid and derivatives (CHEMONTID:0000487) +0402_00462 C7H11NO2 3.4442896 CCC1(CC(=O)NC1=O)C InChI=1S/C7H11NO2/c1-3-7(2)4-5(9)8-6(7)10/h3-4H2,1-2H3,(H,8,9,10) HAPOVYFOVVWLRS-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Pyrrolidines (CHEMONTID:0000218) Pyrrolidones (CHEMONTID:0001158) Pyrrolidine-2-ones (CHEMONTID:0003031) NA (NA) +0402_00463 C11H13N3O 3.4644049 C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)N)N InChI=1S/C11H13N3O/c12-9(11(13)15)5-7-6-14-10-4-2-1-3-8(7)10/h1-4,6,9,14H,5,12H2,(H2,13,15)/t9-/m0/s1 JLSKPBDKNIXMBS-VIFPVBQESA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Indoles and derivatives (CHEMONTID:0000211) Tryptamines and derivatives (CHEMONTID:0000183) NA (NA) NA (NA) +0402_00464 C11H11NO3 3.4890461 C1=CC=C(C=C1)/C=C/C(=O)NCC(=O)O InChI=1S/C11H11NO3/c13-10(12-8-11(14)15)7-6-9-4-2-1-3-5-9/h1-7H,8H2,(H,12,13)(H,14,15)/b7-6+ YAADMLWHGMUGQL-VOTSOKGWSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0402_00465 C21H24O10 3.4999235 C1=CC(=CC=C1CCC(=O)C2=C(C=C(C=C2O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O)O InChI=1S/C21H24O10/c22-9-16-18(27)19(28)20(29)21(31-16)30-15-8-12(24)7-14(26)17(15)13(25)6-3-10-1-4-11(23)5-2-10/h1-2,4-5,7-8,16,18-24,26-29H,3,6,9H2/t16-,18-,19+,20-,21-/m1/s1 IOUVKUPGCMBWBT-QNDFHXLGSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Flavonoids (CHEMONTID:0000334) Flavonoid glycosides (CHEMONTID:0001111) Flavonoid O-glycosides (CHEMONTID:0001583) NA (NA) +0402_00466 C11H15N5O3S 3.506944 CSC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)O InChI=1S/C11H15N5O3S/c1-20-2-5-7(17)8(18)11(19-5)16-4-15-6-9(12)13-3-14-10(6)16/h3-5,7-8,11,17-18H,2H2,1H3,(H2,12,13,14)/t5-,7-,8-,11-/m1/s1 WUUGFSXJNOTRMR-IOSLPCCCSA-N Organic compounds (CHEMONTID:0000000) Nucleosides, nucleotides, and analogues (CHEMONTID:0000289) 5'-deoxyribonucleosides (CHEMONTID:0004502) 5'-deoxy-5'-thionucleosides (CHEMONTID:0004503) NA (NA) NA (NA) +0402_00467 C8H8O3 3.5359068 CC1=C(C=CC(=C1)C(=O)O)O InChI=1S/C8H8O3/c1-5-4-6(8(10)11)2-3-7(5)9/h2-4,9H,1H3,(H,10,11) LTFHNKUKQYVHDX-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Benzoic acids and derivatives (CHEMONTID:0000176) Hydroxybenzoic acid derivatives (CHEMONTID:0001248) NA (NA) +0402_00468 C7H6O2 3.5493326 C1=CC(=CC(=C1)O)C=O InChI=1S/C7H6O2/c8-5-6-2-1-3-7(9)4-6/h1-5,9H IAVREABSGIHHMO-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbonyl compounds (CHEMONTID:0001831) Aldehydes (CHEMONTID:0000124) Aryl-aldehydes (CHEMONTID:0003213) +0402_00469 C14H22N2O3 3.5666093 CC(C)NCC(COC1=CC=C(C=C1)CC(=O)N)O InChI=1S/C14H22N2O3/c1-10(2)16-8-12(17)9-19-13-5-3-11(4-6-13)7-14(15)18/h3-6,10,12,16-17H,7-9H2,1-2H3,(H2,15,18) METKIMKYRPQLGS-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Phenylacetamides (CHEMONTID:0002363) NA (NA) NA (NA) +0402_00470 C17H20N4O6 3.6104334 CC1=CC2=C(C=C1C)N(C3=NC(=O)NC(=O)C3=N2)C[C@@H]([C@@H]([C@@H](CO)O)O)O InChI=1S/C17H20N4O6/c1-7-3-9-10(4-8(7)2)21(5-11(23)14(25)12(24)6-22)15-13(18-9)16(26)20-17(27)19-15/h3-4,11-12,14,22-25H,5-6H2,1-2H3,(H,20,26,27)/t11-,12+,14-/m0/s1 AUNGANRZJHBGPY-SCRDCRAPSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Pteridines and derivatives (CHEMONTID:0000109) Alloxazines and isoalloxazines (CHEMONTID:0000384) Flavins (CHEMONTID:0001249) NA (NA) +0402_00471 C10H10N2O 3.625497 C1=CC=C2C(=C1)C(=CN2)CC(=O)N InChI=1S/C10H10N2O/c11-10(13)5-7-6-12-9-4-2-1-3-8(7)9/h1-4,6,12H,5H2,(H2,11,13) ZOAMBXDOGPRZLP-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Indoles and derivatives (CHEMONTID:0000211) Indoles (CHEMONTID:0002497) 3-alkylindoles (CHEMONTID:0004196) NA (NA) +0402_00472 C10H16N6S 3.6312913 CC1=C(N=CN1)CSCCNC(=NC)NC#N InChI=1S/C10H16N6S/c1-8-9(16-7-15-8)5-17-4-3-13-10(12-2)14-6-11/h7H,3-5H2,1-2H3,(H,15,16)(H2,12,13,14) AQIXAKUUQRKLND-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Azoles (CHEMONTID:0000436) Imidazoles (CHEMONTID:0000078) NA (NA) NA (NA) +0402_00473 C36H38N4O8 3.6352878 CC1=C(C2=CC3=C(C(=C(N3)C=C4C(=C(C(=N4)C=C5C(=C(C(=N5)C=C1N2)C)CCC(=O)O)C)CCC(=O)O)C)CCC(=O)O)CCC(=O)O InChI=1S/C36H38N4O8/c1-17-21(5-9-33(41)42)29-14-27-19(3)22(6-10-34(43)44)30(39-27)15-28-20(4)24(8-12-36(47)48)32(40-28)16-31-23(7-11-35(45)46)18(2)26(38-31)13-25(17)37-29/h13-16,38,40H,5-12H2,1-4H3,(H,41,42)(H,43,44)(H,45,46)(H,47,48) XNBNKCLBGTWWSD-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Tetrapyrroles and derivatives (CHEMONTID:0001455) Porphyrins (CHEMONTID:0000212) NA (NA) NA (NA) +0402_00474 C11H14N2O 3.6406063 COC1=CC2=C(C=C1)NC=C2CCN InChI=1S/C11H14N2O/c1-14-9-2-3-11-10(6-9)8(4-5-12)7-13-11/h2-3,6-7,13H,4-5,12H2,1H3 JTEJPPKMYBDEMY-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Indoles and derivatives (CHEMONTID:0000211) Tryptamines and derivatives (CHEMONTID:0000183) NA (NA) NA (NA) +0402_00475 C12H13NO2 3.659862 C1=CC=C2C(=C1)C(=CN2)CCCC(=O)O InChI=1S/C12H13NO2/c14-12(15)7-3-4-9-8-13-11-6-2-1-5-10(9)11/h1-2,5-6,8,13H,3-4,7H2,(H,14,15) JTEDVYBZBROSJT-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Indoles and derivatives (CHEMONTID:0000211) Indoles (CHEMONTID:0002497) 3-alkylindoles (CHEMONTID:0004196) NA (NA) +0402_00476 C14H18N2O5 3.6659742 COC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CC(=O)O)N InChI=1S/C14H18N2O5/c1-21-14(20)11(7-9-5-3-2-4-6-9)16-13(19)10(15)8-12(17)18/h2-6,10-11H,7-8,15H2,1H3,(H,16,19)(H,17,18)/t10-,11-/m0/s1 IAOZJIPTCAWIRG-QWRGUYRKSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Peptides (CHEMONTID:0000348) NA (NA) +0402_00477 C10H12N2 3.6738232 C1=CC=C2C(=C1)C(=CN2)CCN InChI=1S/C10H12N2/c11-6-5-8-7-12-10-4-2-1-3-9(8)10/h1-4,7,12H,5-6,11H2 APJYDQYYACXCRM-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Indoles and derivatives (CHEMONTID:0000211) Tryptamines and derivatives (CHEMONTID:0000183) NA (NA) NA (NA) +0402_00478 C16H19N3O4S 3.7229239 CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)NC(=O)[C@@H](C3=CC=CC=C3)N)C(=O)O)C InChI=1S/C16H19N3O4S/c1-16(2)11(15(22)23)19-13(21)10(14(19)24-16)18-12(20)9(17)8-6-4-3-5-7-8/h3-7,9-11,14H,17H2,1-2H3,(H,18,20)(H,22,23)/t9-,10-,11+,14-/m1/s1 AVKUERGKIZMTKX-NJBDSQKTSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Lactams (CHEMONTID:0000160) Beta lactams (CHEMONTID:0000162) Penams (CHEMONTID:0000172) Penicillins (CHEMONTID:0000174) +0402_00479 C10H12O2 3.7409722 CCC(C1=CC=CC=C1)C(=O)O InChI=1S/C10H12O2/c1-2-9(10(11)12)8-6-4-3-5-7-8/h3-7,9H,2H2,1H3,(H,11,12) OFJWFSNDPCAWDK-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Phenylpropanes (CHEMONTID:0002811) NA (NA) NA (NA) +0402_00480 C8H9NO 3.7875753 C1=CC=C(C=C1)CNC=O InChI=1S/C8H9NO/c10-7-9-6-8-4-2-1-3-5-8/h1-5,7H,6H2,(H,9,10) IIBOGKHTXBPGEI-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) NA (NA) NA (NA) NA (NA) +0402_00481 C13H21N3O 3.8069374 CCN(CC)CCNC(=O)C1=CC=C(C=C1)N InChI=1S/C13H21N3O/c1-3-16(4-2)10-9-15-13(17)11-5-7-12(14)8-6-11/h5-8H,3-4,9-10,14H2,1-2H3,(H,15,17) REQCZEXYDRLIBE-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Benzoic acids and derivatives (CHEMONTID:0000176) Aminobenzoic acids and derivatives (CHEMONTID:0000281) Aminobenzamides (CHEMONTID:0001917) +0402_00482 C11H14N2 3.839554 CNCCC1=CNC2=CC=CC=C21 InChI=1S/C11H14N2/c1-12-7-6-9-8-13-11-5-3-2-4-10(9)11/h2-5,8,12-13H,6-7H2,1H3 NCIKQJBVUNUXLW-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Indoles and derivatives (CHEMONTID:0000211) Tryptamines and derivatives (CHEMONTID:0000183) NA (NA) NA (NA) +0402_00483 C12H21N5O2S2 3.8553705 CN/C(=C\[N+](=O)[O-])/NCCSCC1=CSC(=N1)CN(C)C InChI=1S/C12H21N5O2S2/c1-13-11(6-17(18)19)14-4-5-20-8-10-9-21-12(15-10)7-16(2)3/h6,9,13-14H,4-5,7-8H2,1-3H3/b11-6+ SGXXNSQHWDMGGP-IZZDOVSWSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Azoles (CHEMONTID:0000436) Thiazoles (CHEMONTID:0000095) 2,4-disubstituted thiazoles (CHEMONTID:0002634) NA (NA) +0402_00484 C10H12O2 3.8565462 C1=CC=C(C=C1)CCCC(=O)O InChI=1S/C10H12O2/c11-10(12)8-4-7-9-5-2-1-3-6-9/h1-3,5-6H,4,7-8H2,(H,11,12) OBKXEAXTFZPCHS-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) NA (NA) NA (NA) NA (NA) +0402_00485 C7H8O2 3.8678033 CC1=CC(=C(C=C1)O)O InChI=1S/C7H8O2/c1-5-2-3-6(8)7(9)4-5/h2-4,8-9H,1H3 ZBCATMYQYDCTIZ-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Phenols (CHEMONTID:0000134) Benzenediols (CHEMONTID:0001286) Catechols (CHEMONTID:0000135) NA (NA) +0402_00486 C10H15NO 3.8911779 CN(C)CCC1=CC=C(C=C1)O InChI=1S/C10H15NO/c1-11(2)8-7-9-3-5-10(12)6-4-9/h3-6,12H,7-8H2,1-2H3 KUBCEEMXQZUPDQ-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Phenethylamines (CHEMONTID:0000186) NA (NA) NA (NA) +0402_00487 C8H14O2S2 3.9535408 C1CSS[C@@H]1CCCCC(=O)O InChI=1S/C8H14O2S2/c9-8(10)4-2-1-3-7-5-6-11-12-7/h7H,1-6H2,(H,9,10)/t7-/m1/s1 AGBQKNBQESQNJD-SSDOTTSWSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Dithiolanes (CHEMONTID:0000484) Lipoic acids and derivatives (CHEMONTID:0001116) NA (NA) NA (NA) +0402_00488 C10H20O3 3.9601638 C(CCCCC(=O)O)CCCCO InChI=1S/C10H20O3/c11-9-7-5-3-1-2-4-6-8-10(12)13/h11H,1-9H2,(H,12,13) YJCJVMMDTBEITC-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Hydroxy acids and derivatives (CHEMONTID:0000472) Medium-chain hydroxy acids and derivatives (CHEMONTID:0000299) NA (NA) NA (NA) +0402_00489 C11H17NO3 3.9859572 CC(C(C1=C(C=CC(=C1)OC)OC)O)N InChI=1S/C11H17NO3/c1-7(12)11(13)9-6-8(14-2)4-5-10(9)15-3/h4-7,11,13H,12H2,1-3H3 WJAJPNHVVFWKKL-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Methoxybenzenes (CHEMONTID:0004113) Dimethoxybenzenes (CHEMONTID:0004111) NA (NA) +0402_00490 C7H8O2 4.0049452 CC1=C(C(=CC=C1)O)O InChI=1S/C7H8O2/c1-5-3-2-4-6(8)7(5)9/h2-4,8-9H,1H3 PGSWEKYNAOWQDF-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Phenols (CHEMONTID:0000134) Benzenediols (CHEMONTID:0001286) Catechols (CHEMONTID:0000135) NA (NA) +0402_00491 C7H14O2 4.0622816 CCCCCCC(=O)O InChI=1S/C7H14O2/c1-2-3-4-5-6-7(8)9/h2-6H2,1H3,(H,8,9) MNWFXJYAOYHMED-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Fatty Acyls (CHEMONTID:0003909) Fatty acids and conjugates (CHEMONTID:0000262) Medium-chain fatty acids (CHEMONTID:0003086) NA (NA) +0402_00492 C8H16O3 4.1151412 CCCCCCC(C(=O)O)O InChI=1S/C8H16O3/c1-2-3-4-5-6-7(9)8(10)11/h7,9H,2-6H2,1H3,(H,10,11) JKRDADVRIYVCCY-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Fatty Acyls (CHEMONTID:0003909) Fatty acids and conjugates (CHEMONTID:0000262) Medium-chain fatty acids (CHEMONTID:0003086) NA (NA) +0402_00493 C9H10O3 4.1434716 COC(=O)CC1=CC=C(C=C1)O InChI=1S/C9H10O3/c1-12-9(11)6-7-2-4-8(10)5-3-7/h2-5,10H,6H2,1H3 XGDZEDRBLVIUMX-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Phenols (CHEMONTID:0000134) 1-hydroxy-2-unsubstituted benzenoids (CHEMONTID:0004646) NA (NA) NA (NA) +0402_00494 C9H10O4 4.1818945 COC1=C(C=CC(=C1)C(=O)OC)O InChI=1S/C9H10O4/c1-12-8-5-6(9(11)13-2)3-4-7(8)10/h3-5,10H,1-2H3 BVWTXUYLKBHMOX-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Benzoic acids and derivatives (CHEMONTID:0000176) Methoxybenzoic acids and derivatives (CHEMONTID:0002344) M-methoxybenzoic acids and derivatives (CHEMONTID:0002347) +0402_00495 C9H7NO 4.1872856 C1=CC2=C(C(=C1)O)N=CC=C2 InChI=1S/C9H7NO/c11-8-5-1-3-7-4-2-6-10-9(7)8/h1-6,11H MCJGNVYPOGVAJF-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Quinolines and derivatives (CHEMONTID:0001253) 8-hydroxyquinolines (CHEMONTID:0003953) NA (NA) NA (NA) +0402_00496 C13H16N2O2 4.1925943 CC(=O)NCCC1=CNC2=C1C=C(C=C2)OC InChI=1S/C13H16N2O2/c1-9(16)14-6-5-10-8-15-13-4-3-11(17-2)7-12(10)13/h3-4,7-8,15H,5-6H2,1-2H3,(H,14,16) DRLFMBDRBRZALE-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Indoles and derivatives (CHEMONTID:0000211) Indoles (CHEMONTID:0002497) 3-alkylindoles (CHEMONTID:0004196) NA (NA) +0402_00497 C9H7NO 4.192683 C1=CC=C2C(=C1)C(=CN2)C=O InChI=1S/C9H7NO/c11-6-7-5-10-9-4-2-1-3-8(7)9/h1-6,10H OLNJUISKUQQNIM-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Indoles and derivatives (CHEMONTID:0000211) Indoles (CHEMONTID:0002497) NA (NA) NA (NA) +0402_00498 C8H10O3 4.224744 COC1=CC(=CC(=C1)O)OC InChI=1S/C8H10O3/c1-10-7-3-6(9)4-8(5-7)11-2/h3-5,9H,1-2H3 XQDNFAMOIPNVES-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Phenols (CHEMONTID:0000134) Methoxyphenols (CHEMONTID:0000190) NA (NA) NA (NA) +0402_00499 C8H16O2 4.2268704 CCCC(CCC)C(=O)O InChI=1S/C8H16O2/c1-3-5-7(6-4-2)8(9)10/h7H,3-6H2,1-2H3,(H,9,10) NIJJYAXOARWZEE-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Fatty Acyls (CHEMONTID:0003909) Fatty acids and conjugates (CHEMONTID:0000262) Branched fatty acids (CHEMONTID:0000338) Methyl-branched fatty acids (CHEMONTID:0003544) +0402_00500 C14H12O3 4.2330094 C1=CC(=CC=C1/C=C/C2=CC(=CC(=C2)O)O)O InChI=1S/C14H12O3/c15-12-5-3-10(4-6-12)1-2-11-7-13(16)9-14(17)8-11/h1-9,15-17H/b2-1+ LUKBXSAWLPMMSZ-OWOJBTEDSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Stilbenes (CHEMONTID:0000253) NA (NA) NA (NA) NA (NA) +0402_00501 C13H22N4O3S 4.2796945 CN/C(=C\[N+](=O)[O-])/NCCSCC1=CC=C(O1)CN(C)C InChI=1S/C13H22N4O3S/c1-14-13(9-17(18)19)15-6-7-21-10-12-5-4-11(20-12)8-16(2)3/h4-5,9,14-15H,6-8,10H2,1-3H3/b13-9+ VMXUWOKSQNHOCA-UKTHLTGXSA-N Organic compounds (CHEMONTID:0000000) Organic nitrogen compounds (CHEMONTID:0004707) Organonitrogen compounds (CHEMONTID:0000278) Amines (CHEMONTID:0002449) Aralkylamines (CHEMONTID:0003899) NA (NA) +0402_00502 C15H23N3O4S 4.2875774 CCN1CCCC1CNC(=O)C2=C(C=CC(=C2)S(=O)(=O)N)OC InChI=1S/C15H23N3O4S/c1-3-18-8-4-5-11(18)10-17-15(19)13-9-12(23(16,20)21)6-7-14(13)22-2/h6-7,9,11H,3-5,8,10H2,1-2H3,(H,17,19)(H2,16,20,21) BGRJTUBHPOOWDU-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Benzenesulfonamides (CHEMONTID:0000031) NA (NA) NA (NA) +0402_00503 C11H8O3 4.3022823 C1=CC=C2C(=C1)C=CC(=C2O)C(=O)O InChI=1S/C11H8O3/c12-10-8-4-2-1-3-7(8)5-6-9(10)11(13)14/h1-6,12H,(H,13,14) SJJCQDRGABAVBB-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Naphthalenes (CHEMONTID:0000023) Naphthalenecarboxylic acids and derivatives (CHEMONTID:0001871) Naphthalenecarboxylic acids (CHEMONTID:0002421) NA (NA) +0402_00504 C7H7NO3 4.3315405 CC1=CC(=C(C=C1)O)[N+](=O)[O-] InChI=1S/C7H7NO3/c1-5-2-3-7(9)6(4-5)8(10)11/h2-4,9H,1H3 SYDNSSSQVSOXTN-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Phenols (CHEMONTID:0000134) Nitrophenols (CHEMONTID:0000141) NA (NA) NA (NA) +0402_00505 C10H11NO 4.3569802 C1=CC=C2C(=C1)C(=CN2)CCO InChI=1S/C10H11NO/c12-6-5-8-7-11-10-4-2-1-3-9(8)10/h1-4,7,11-12H,5-6H2 MBBOMCVGYCRMEA-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Indoles and derivatives (CHEMONTID:0000211) Indoles (CHEMONTID:0002497) 3-alkylindoles (CHEMONTID:0004196) NA (NA) +0402_00506 C11H14O2 4.3698596 C1=CC=C(C=C1)CCCCC(=O)O InChI=1S/C11H14O2/c12-11(13)9-5-4-8-10-6-2-1-3-7-10/h1-3,6-7H,4-5,8-9H2,(H,12,13) BYHDDXPKOZIZRV-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Fatty Acyls (CHEMONTID:0003909) Fatty acids and conjugates (CHEMONTID:0000262) Medium-chain fatty acids (CHEMONTID:0003086) NA (NA) +0402_00507 C12H18N2O3S 4.3733949 CCCCNC(=O)NS(=O)(=O)C1=CC=C(C=C1)C InChI=1S/C12H18N2O3S/c1-3-4-9-13-12(15)14-18(16,17)11-7-5-10(2)6-8-11/h5-8H,3-4,9H2,1-2H3,(H2,13,14,15) JLRGJRBPOGGCBT-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Benzenesulfonamides (CHEMONTID:0000031) NA (NA) NA (NA) +0402_00508 C10H9NO 4.3952052 C1=CC=C2C(=C1)C(=CN2)CC=O InChI=1S/C10H9NO/c12-6-5-8-7-11-10-4-2-1-3-9(8)10/h1-4,6-7,11H,5H2 WHOOUMGHGSPMGR-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Indoles and derivatives (CHEMONTID:0000211) Indoles (CHEMONTID:0002497) 3-alkylindoles (CHEMONTID:0004196) NA (NA) +0402_00509 C24H29N5O3 4.4822954 CCCCC(=O)N(CC1=CC=C(C=C1)C2=CC=CC=C2C3=NNN=N3)[C@@H](C(C)C)C(=O)O InChI=1S/C24H29N5O3/c1-4-5-10-21(30)29(22(16(2)3)24(31)32)15-17-11-13-18(14-12-17)19-8-6-7-9-20(19)23-25-27-28-26-23/h6-9,11-14,16,22H,4-5,10,15H2,1-3H3,(H,31,32)(H,25,26,27,28)/t22-/m0/s1 ACWBQPMHZXGDFX-QFIPXVFZSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0402_00510 C10H8N2 4.5288462 C1=CC=C2C(=C1)C(=CN2)CC#N InChI=1S/C10H8N2/c11-6-5-8-7-12-10-4-2-1-3-9(8)10/h1-4,7,12H,5H2 DMCPFOBLJMLSNX-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Indoles and derivatives (CHEMONTID:0000211) Indoles (CHEMONTID:0002497) 3-alkylindoles (CHEMONTID:0004196) NA (NA) +0402_00511 C16H29N3O6S 4.568014 CCCCCCSC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N InChI=1S/C16H29N3O6S/c1-2-3-4-5-8-26-10-12(15(23)18-9-14(21)22)19-13(20)7-6-11(17)16(24)25/h11-12H,2-10,17H2,1H3,(H,18,23)(H,19,20)(H,21,22)(H,24,25)/t11-,12-/m0/s1 HXJDWCWJDCOHDG-RYUDHWBXSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Peptides (CHEMONTID:0000348) Oligopeptides (CHEMONTID:0004831) +0402_00512 C9H9NO 4.5921515 CC1C2=CC=CC=C2NC1=O InChI=1S/C9H9NO/c1-6-7-4-2-3-5-8(7)10-9(6)11/h2-6H,1H3,(H,10,11) BBZCPUCZKLTAJQ-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Indoles and derivatives (CHEMONTID:0000211) Indolines (CHEMONTID:0001146) NA (NA) NA (NA) +0402_00513 C9H11NO2 4.6086954 CCOC(=O)C1=CC=C(C=C1)N InChI=1S/C9H11NO2/c1-2-12-9(11)7-3-5-8(10)6-4-7/h3-6H,2,10H2,1H3 BLFLLBZGZJTVJG-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Benzoic acids and derivatives (CHEMONTID:0000176) Benzoic acid esters (CHEMONTID:0001350) NA (NA) +0402_00514 C16H14O3 4.6109169 CC(C1=CC(=CC=C1)C(=O)C2=CC=CC=C2)C(=O)O InChI=1S/C16H14O3/c1-11(16(18)19)13-8-5-9-14(10-13)15(17)12-6-3-2-4-7-12/h2-11H,1H3,(H,18,19) DKYWVDODHFEZIM-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Benzophenones (CHEMONTID:0000120) NA (NA) NA (NA) +0402_00515 C8H16O2 4.6737053 [2H]C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C(=O)O InChI=1S/C8H16O2/c1-2-3-4-5-6-7-8(9)10/h2-7H2,1H3,(H,9,10)/i1D3,2D2,3D2,4D2,5D2,6D2,7D2 WWZKQHOCKIZLMA-PMELWRBQSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Fatty Acyls (CHEMONTID:0003909) Fatty acids and conjugates (CHEMONTID:0000262) Medium-chain fatty acids (CHEMONTID:0003086) NA (NA) +0402_00516 C10H19NO3 4.6745021 CCCCCCCC(=O)NCC(=O)O InChI=1S/C10H19NO3/c1-2-3-4-5-6-7-9(12)11-8-10(13)14/h2-8H2,1H3,(H,11,12)(H,13,14) SAVLIIGUQOSOEP-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0402_00517 C8H16O2 4.7403691 CCCCCCCC(=O)O InChI=1S/C8H16O2/c1-2-3-4-5-6-7-8(9)10/h2-7H2,1H3,(H,9,10) WWZKQHOCKIZLMA-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Fatty Acyls (CHEMONTID:0003909) Fatty acids and conjugates (CHEMONTID:0000262) Medium-chain fatty acids (CHEMONTID:0003086) NA (NA) +0402_00518 C8H15NOS2 4.7522704 C1CSSC1CCCCC(=O)N InChI=1S/C8H15NOS2/c9-8(10)4-2-1-3-7-5-6-11-12-7/h7H,1-6H2,(H2,9,10) FCCDDURTIIUXBY-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Dithiolanes (CHEMONTID:0000484) Lipoamides (CHEMONTID:0001154) NA (NA) NA (NA) +0402_00519 C18H28N2O4 4.8209239 CCCC(=O)NC1=CC(=C(C=C1)OCC(CNC(C)C)O)C(=O)C InChI=1S/C18H28N2O4/c1-5-6-18(23)20-14-7-8-17(16(9-14)13(4)21)24-11-15(22)10-19-12(2)3/h7-9,12,15,19,22H,5-6,10-11H2,1-4H3,(H,20,23) GOEMGAFJFRBGGG-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbonyl compounds (CHEMONTID:0001831) Ketones (CHEMONTID:0000118) Aryl ketones (CHEMONTID:0003670) +0402_00520 C8H7N 4.8456521 C1=CC=C2C(=C1)C=CN2 InChI=1S/C8H7N/c1-2-4-8-7(3-1)5-6-9-8/h1-6,9H SIKJAQJRHWYJAI-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Indoles and derivatives (CHEMONTID:0000211) Indoles (CHEMONTID:0002497) NA (NA) NA (NA) +0402_00521 C12H24O3 4.8585126 C(CCCCCC(=O)O)CCCCCO InChI=1S/C12H24O3/c13-11-9-7-5-3-1-2-4-6-8-10-12(14)15/h13H,1-11H2,(H,14,15) ZDHCZVWCTKTBRY-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Hydroxy acids and derivatives (CHEMONTID:0000472) Medium-chain hydroxy acids and derivatives (CHEMONTID:0000299) NA (NA) NA (NA) +0402_00522 C10H13N5 4.9069191 CC(=CCNC1=NC=NC2=C1NC=N2)C InChI=1S/C10H13N5/c1-7(2)3-4-11-9-8-10(13-5-12-8)15-6-14-9/h3,5-6H,4H2,1-2H3,(H2,11,12,13,14,15) HYVABZIGRDEKCD-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Imidazopyrimidines (CHEMONTID:0001797) Purines and purine derivatives (CHEMONTID:0000245) 6-aminopurines (CHEMONTID:0002987) 6-alkylaminopurines (CHEMONTID:0003454) +0402_00523 C9H10N2 4.9342862 CC1=CC2=C(C=C1C)N=CN2 InChI=1S/C9H10N2/c1-6-3-8-9(4-7(6)2)11-5-10-8/h3-5H,1-2H3,(H,10,11) LJUQGASMPRMWIW-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Benzimidazoles (CHEMONTID:0000294) NA (NA) NA (NA) NA (NA) +0402_00524 C24H40O5 4.9903245 C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2[C@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)O)C InChI=1S/C24H40O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-20,22,25-27H,4-12H2,1-3H3,(H,28,29)/t13-,14+,15-,16-,17+,18+,19+,20+,22+,23+,24-/m1/s1 BHQCQFFYRZLCQQ-UTLSPDKDSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Steroids and steroid derivatives (CHEMONTID:0000258) Bile acids, alcohols and derivatives (CHEMONTID:0001445) Hydroxy bile acids, alcohols and derivatives (CHEMONTID:0002194) Trihydroxy bile acids, alcohols and derivatives (CHEMONTID:0001104) +0402_00525 C13H16N2O2 5.0129609 CCOC(=O)[C@H](CC1=CNC2=CC=CC=C21)N InChI=1S/C13H16N2O2/c1-2-17-13(16)11(14)7-9-8-15-12-6-4-3-5-10(9)12/h3-6,8,11,15H,2,7,14H2,1H3/t11-/m0/s1 DABYEOZXRSTEGL-NSHDSACASA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0402_00526 C11H11NO2 5.014158 COC(=O)CC1=CNC2=CC=CC=C21 InChI=1S/C11H11NO2/c1-14-11(13)6-8-7-12-10-5-3-2-4-9(8)10/h2-5,7,12H,6H2,1H3 KTHADMDGDNYQRX-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Indoles and derivatives (CHEMONTID:0000211) Indolyl carboxylic acids and derivatives (CHEMONTID:0001290) Indole-3-acetic acid derivatives (CHEMONTID:0001252) NA (NA) +0402_00527 C21H28O5 5.0504752 C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@H]2C(=O)C[C@]4([C@H]3CC[C@@]4(C(=O)CO)O)C InChI=1S/C21H28O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h9,14-15,18,22,26H,3-8,10-11H2,1-2H3/t14-,15-,18+,19-,20-,21-/m0/s1 MFYSYFVPBJMHGN-ZPOLXVRWSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Steroids and steroid derivatives (CHEMONTID:0000258) Hydroxysteroids (CHEMONTID:0001295) 21-hydroxysteroids (CHEMONTID:0003095) NA (NA) +0402_00528 C15H29NO4 5.1039365 CCCCCCCC(=O)O[C@H](CC(=O)[O-])C[N+](C)(C)C InChI=1S/C15H29NO4/c1-5-6-7-8-9-10-15(19)20-13(11-14(17)18)12-16(2,3)4/h13H,5-12H2,1-4H3/t13-/m1/s1 CXTATJFJDMJMIY-CYBMUJFWSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Fatty Acyls (CHEMONTID:0003909) Fatty acid esters (CHEMONTID:0000324) Acyl carnitines (CHEMONTID:0001095) NA (NA) +0402_00529 C16H13NO3S 5.1243929 C1=CC=C(C=C1)NC2=CC=CC3=C2C(=CC=C3)S(=O)(=O)O InChI=1S/C16H13NO3S/c18-21(19,20)15-11-5-7-12-6-4-10-14(16(12)15)17-13-8-2-1-3-9-13/h1-11,17H,(H,18,19,20) FWEOQOXTVHGIFQ-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Naphthalenes (CHEMONTID:0000023) Naphthalene sulfonic acids and derivatives (CHEMONTID:0003597) Naphthalene sulfonates (CHEMONTID:0003310) 1-naphthalene sulfonates (CHEMONTID:0003600) +0402_00530 C21H30O5 5.2175293 C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@H]2[C@H](C[C@]4([C@H]3CC[C@]4(C(=O)CO)O)C)O InChI=1S/C21H30O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h9,14-16,18,22,24,26H,3-8,10-11H2,1-2H3/t14-,15-,16-,18+,19-,20-,21+/m0/s1 JYGXADMDTFJGBT-CZFMHFDVSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Steroids and steroid derivatives (CHEMONTID:0000258) Hydroxysteroids (CHEMONTID:0001295) 21-hydroxysteroids (CHEMONTID:0003095) NA (NA) +0402_00531 C10H12O3 5.26865 CCCOC(=O)C1=CC=C(C=C1)O InChI=1S/C10H12O3/c1-2-7-13-10(12)8-3-5-9(11)6-4-8/h3-6,11H,2,7H2,1H3 QELSKZZBTMNZEB-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Benzoic acids and derivatives (CHEMONTID:0000176) Benzoic acid esters (CHEMONTID:0001350) p-Hydroxybenzoic acid esters (CHEMONTID:0004701) +0402_00532 C13H18O2 5.2746517 CC(C)CC1=CC=C(C=C1)C(C)C(=O)O InChI=1S/C13H18O2/c1-9(2)8-11-4-6-12(7-5-11)10(3)13(14)15/h4-7,9-10H,8H2,1-3H3,(H,14,15) HEFNNWSXXWATRW-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Phenylpropanoic acids (CHEMONTID:0002551) NA (NA) NA (NA) NA (NA) +0402_00533 C25H28N6O 5.3212962 CCCCC1=NC2(CCCC2)C(=O)N1CC3=CC=C(C=C3)C4=CC=CC=C4C5=NNN=N5 InChI=1S/C25H28N6O/c1-2-3-10-22-26-25(15-6-7-16-25)24(32)31(22)17-18-11-13-19(14-12-18)20-8-4-5-9-21(20)23-27-29-30-28-23/h4-5,8-9,11-14H,2-3,6-7,10,15-17H2,1H3,(H,27,28,29,30) YOSHYTLCDANDAN-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Biphenyls and derivatives (CHEMONTID:0000041) NA (NA) NA (NA) +0402_00534 C10H20O2 5.3347324 CCCCC(CC)CCC(=O)O InChI=1S/C10H20O2/c1-3-5-6-9(4-2)7-8-10(11)12/h9H,3-8H2,1-2H3,(H,11,12) PWKJMPFEQOHBAC-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Fatty Acyls (CHEMONTID:0003909) Fatty acids and conjugates (CHEMONTID:0000262) Medium-chain fatty acids (CHEMONTID:0003086) NA (NA) +0402_00535 C16H28N2O4 5.3483073 CCC(CC)O[C@@H]1C=C(C[C@@H]([C@H]1NC(=O)C)N)C(=O)OCC InChI=1S/C16H28N2O4/c1-5-12(6-2)22-14-9-11(16(20)21-7-3)8-13(17)15(14)18-10(4)19/h9,12-15H,5-8,17H2,1-4H3,(H,18,19)/t13-,14+,15+/m0/s1 VSZGPKBBMSAYNT-RRFJBIMHSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Gamma amino acids and derivatives (CHEMONTID:0001880) +0402_00536 C12H13NO2 5.3801029 CCOC(=O)CC1=CNC2=CC=CC=C21 InChI=1S/C12H13NO2/c1-2-15-12(14)7-9-8-13-11-6-4-3-5-10(9)11/h3-6,8,13H,2,7H2,1H3 HUDBDWIQSIGUDI-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Indoles and derivatives (CHEMONTID:0000211) Indolyl carboxylic acids and derivatives (CHEMONTID:0001290) Indole-3-acetic acid derivatives (CHEMONTID:0001252) NA (NA) diff --git a/processed_data/0402/0402_validation_qspr_outliers.tsv b/processed_data/0402/0402_validation_qspr_outliers.tsv new file mode 100644 index 000000000..7304cdfe6 --- /dev/null +++ b/processed_data/0402/0402_validation_qspr_outliers.tsv @@ -0,0 +1,14 @@ +id error +0402_00359 1.3858184469745776 +0402_00368 1.3620598739761136 +0402_00375 1.3432602536343938 +0402_00376 1.6779270467661593 +0402_00388 1.6640460081860056 +0402_00415 1.38768024820275 +0402_00424 1.9223931952289846 +0402_00467 1.476094747288998 +0402_00480 1.3017304015865285 +0402_00504 1.3933698885161467 +0402_00511 2.113039324438026 +0402_00518 1.5928691829835318 +0402_00520 1.6933920028501404 diff --git a/processed_data/0403/0403_descriptors_canonical_success.tsv b/processed_data/0403/0403_descriptors_canonical_success.tsv new file mode 100644 index 000000000..b7dfc73fc --- /dev/null +++ b/processed_data/0403/0403_descriptors_canonical_success.tsv @@ -0,0 +1,585 @@ +id Wlambda1.unity Wlambda2.unity Wlambda3.unity Wnu1.unity Wnu2.unity Wgamma1.unity Wgamma2.unity Wgamma3.unity Weta1.unity Weta2.unity Weta3.unity WT.unity WA.unity WV.unity WK.unity WG.unity WD.unity BCUTw.1l BCUTw.1h BCUTc.1l BCUTc.1h BCUTp.1l BCUTp.1h Fsp3 XLogP MW LipinskiFailures nRotB MLogP nAtomP nAtomLC nB nBase nAtom nAromBond naAromAtom ALogP ALogp2 AMR nAcid nSmallRings nAromRings nRingBlocks nAromBlocks nRings3 nRings4 nRings5 nRings6 nRings7 nRings8 nRings9 tpsaEfficiency Zagreb WPATH WPOL WTPT.1 WTPT.2 WTPT.3 WTPT.4 WTPT.5 VAdjMat VABC TopoPSA topoShape geomShape PetitjeanNumber MDEC.11 MDEC.12 MDEC.13 MDEC.14 MDEC.22 MDEC.23 MDEC.24 MDEC.33 MDEC.34 MDEC.44 MDEO.11 MDEO.12 MDEO.22 MDEN.11 MDEN.12 MDEN.13 MDEN.22 MDEN.23 MDEN.33 khs.sLi khs.ssBe khs.ssssBe khs.ssBH khs.sssB khs.ssssB khs.sCH3 khs.dCH2 khs.ssCH2 khs.tCH khs.dsCH khs.aaCH khs.sssCH khs.ddC khs.tsC khs.dssC khs.aasC khs.aaaC khs.ssssC khs.sNH3 khs.sNH2 khs.ssNH2 khs.dNH khs.ssNH khs.aaNH khs.tN khs.sssNH khs.dsN khs.aaN khs.sssN khs.ddsN khs.aasN khs.ssssN khs.sOH khs.dO khs.ssO khs.aaO khs.sF khs.sSiH3 khs.ssSiH2 khs.sssSiH khs.ssssSi khs.sPH2 khs.ssPH khs.sssP khs.dsssP khs.sssssP khs.sSH khs.dS khs.ssS khs.aaS khs.dssS khs.ddssS khs.sCl khs.sGeH3 khs.ssGeH2 khs.sssGeH khs.ssssGe khs.sAsH2 khs.ssAsH khs.sssAs khs.sssdAs khs.sssssAs khs.sSeH khs.dSe khs.ssSe khs.aaSe khs.dssSe khs.ddssSe khs.sBr khs.sSnH3 khs.ssSnH2 khs.sssSnH khs.ssssSn khs.sI khs.sPbH3 khs.ssPbH2 khs.sssPbH khs.ssssPb Kier1 Kier2 Kier3 HybRatio fragC FMF ECCEN SP.0 SP.1 SP.2 SP.3 SP.4 SP.5 SP.6 SP.7 VP.0 VP.1 VP.2 VP.3 VP.4 VP.5 VP.6 VP.7 SPC.4 SPC.5 SPC.6 VPC.4 VPC.5 VPC.6 SC.3 SC.4 SC.5 SC.6 VC.3 VC.4 VC.5 VC.6 SCH.3 SCH.4 SCH.5 SCH.6 SCH.7 VCH.3 VCH.4 VCH.5 VCH.6 VCH.7 C1SP1 C2SP1 C1SP2 C2SP2 C3SP2 C1SP3 C2SP3 C3SP3 C4SP3 ATSp1 ATSp2 ATSp3 ATSp4 ATSp5 ATSm1 ATSm2 ATSm3 ATSm4 ATSm5 ATSc1 ATSc2 ATSc3 ATSc4 ATSc5 nHBDon nHBAcc PPSA.1 PPSA.2 PPSA.3 PNSA.1 PNSA.2 PNSA.3 DPSA.1 DPSA.2 DPSA.3 FPSA.1 FPSA.2 FPSA.3 FNSA.1 FNSA.2 FNSA.3 WPSA.1 WPSA.2 WPSA.3 WNSA.1 WNSA.2 WNSA.3 RPCG RNCG RPCS RNCS THSA TPSA RHSA RPSA bpol apol MOMI.X MOMI.Y MOMI.Z MOMI.XY MOMI.XZ MOMI.YZ MOMI.R LOBMAX LOBMIN GRAV.1 GRAV.2 GRAV.3 GRAVH.1 GRAVH.2 GRAVH.3 GRAV.4 GRAV.5 GRAV.6 +0403_00001 11.998999999999993 30.97893751353866 -0.31536742205584256 0.46569707537059546 2.7190585937499945 8.71326103949204 1 -11.406000000000002 660.0356369912573 4 12 -1.1799999999999997 5 10 36 0 54 0 0 -7.926 62.821476000000004 102.6258 12 1 0 1 0 0 0 0 1 0 0 0 0.6962371490835915 192 3300 51 68.76827772576067 1.9102299368266853 80.35113023613707 60.83801054542085 0 6.169925001442312 459.4200000000001 0.5 0.3333333333333333 0 0 0 0 0 0 0 9.125465128398087 0 0 23.113880376830096 22.38868905216559 4.0236922799991275 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 12 6 6 0 0 0 0 0 0 0 0 0 6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 34.02777777777778 11.238888888888889 13.08230452674897 1 1656.3 0.16666666666666666 546 28.706742302257034 15.570810086342819 20.571833565195952 8.388108005069983 7.964196758278454 7.8481311422712015 5.902820567805841 5.476551359150158 17.75658057798775 10.303994659606227 8.154253505833285 4.275247139386526 3.6296142233868802 2.8285745906525714 1.8959720797936916 1.244682741280962 6.1799924845999445 10.876313693797675 18.572584849632335 1.7820323277529244 2.9854491491916897 4.235743184254676 10.180457611606652 2.1213203435596424 0.33333333333333337 0 1.7293006952001242 0.13423121104280486 0.1111111111111111 0 0 0 0 0.037037037037037035 0.15713484026367722 0 0 0 0.037037037037037035 0.09072184232530289 0 0 0 0 0 0 6 0 0 982.873438956207 1217.8223428518659 1829.2486037518615 2064.2204287829586 2349.400345782713 88.48973965469305 96.43858958804111 101.33902674205328 84.55564900119904 138.7637715894127 2.6122215056003584 -2.2210100698478783 1.2351128257351531 0.5887177021891816 -1.3232517653165714 12 24 81.80172599999999 63.59027399999998 +0403_00002 11.998999999999992 30.975252844853106 -0.387526036732091 0.46482839045887825 2.447721476802766 8.312232321801647 1 -5.055999999999999 340.1159683251218 2 6 0.5800000000000001 5 11 20 0 34 0 0 -4.184200000000001 17.507529640000005 58.64440000000001 4 1 0 1 0 0 0 1 0 0 0 0 0.6560664469057484 104 846 27 38.2019683253537 1.9100984162676848 37.02835387802503 30.599785793024125 0 5.321928094887363 223.05999999999997 1 0.5 0 0 0 0 0.25 2.7494592739972052 1.1547005383792517 2.381101577952299 1.8898815748423097 0 6.511579157199335 6.637916363921641 0.7937005259840998 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2 0 0 0 3 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 7 2 3 0 0 0 0 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 18.05 6.01171875 5.37890625 1 776.14 0.25 301 15.767584713501615 8.840752482941554 10.426021376008814 6.071281716494922 3.9873208648169984 3.4016052648450494 2.0154738752016166 1.2882238679607825 10.160313101189043 5.770918433457702 4.6075095141034295 2.6066039429884054 1.6446716565521315 1.0498001042628002 0.5226176400590204 0.28710138287316356 4.830497292755829 6.243546033525853 8.834509688803983 1.2216857955424463 1.4401201899624163 1.5938640713786718 4.449689624384121 0.8514443484839539 0.5114856834587245 0.08333333333333333 0.9680004418574732 0.08201153663926478 0.10278528525692895 0.009622504486493762 0 0 0.06804138174397717 0.30034919009686917 0.5948613524427101 0 0 0.039283710065919304 0.10826018322502853 0.14042814090382996 0 0 0 0 0 2 4 0 0 611.8036015367051 724.7260282091522 1054.842408795311 932.3851118001098 675.7111295023807 40.59445602706147 41.80665641500988 49.21088043328581 40.228250174305266 39.10403677066464 1.3324680258571147 -0.8650996899944237 0.17487986940283248 0.3083048686734645 -0.563083437423191 7 12 37.928898 36.77910199999998 +0403_00003 11.996355124387277 16.00078345362929 -0.3513937699710221 0.2796565826713981 3.8736406250000015 8.434504656201621 0.5 -1.3 176.1243709767507 0 5 1.46 2 7 11 0 20 0 0 -0.7945000000000001 0.6312302500000001 34.3779 3 0 0 0 0 0 0 0 0 0 0 0 0.6356795584596644 50 211 12 22.167514545706865 1.8472928788089054 14.339236056350511 14.339236056350511 0 4.459431618637298 111.89999999999999 1 0.5 0 0 0 0 0.4999999999999999 5.1115448339701794 0 2.6207413942088964 0 0 3.432371265029894 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2 0 0 0 1 0 0 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 12 5.612244897959184 6.25 0.5 229.06 0 101 9.723614639131599 5.430428110326541 5.263194812267872 2.4911169434733687 1.8515538194352388 1.473562287363385 0.3849001794597505 0 6.0579494894541845 3.0954713256548185 2.230886469958112 1.1912809848301884 0.6683602112217637 0.2728564067040371 0.05281420117259434 0 1.4685924646452722 1.7030203017602068 2.658034958234982 0.41688405333306167 0.41027519381515604 0.3101853519230753 1.316496580927726 0 0.16666666666666666 0 0.32614163984046 0 0.026352313834736494 0 0 0 0 0 0 0 0 0 0 0 0 0 3 0 0 0 2 1 0 395.5851642529298 418.1332183339847 494.55886073095724 428.698529058594 362.28421459863296 16.646814213245676 12.992551862795386 18.315958969418226 14.656735817060516 16.985103725590772 0.5837952237711161 -0.24858543456898285 0.12679155208550977 0.06640861542875354 -0.49762825313659936 3 6 11.619655999999997 20.706343999999998 +0403_00004 11.996355098223091 16.001639846075996 -0.39930478629729355 0.29212552272032516 3.9324531249999968 8.908668808827203 0.5 -2.247 192.1237759043201 0 5 1.35 2 7 12 0 21 0 0 -1.395 1.9460250000000001 35.6239 3 0 0 0 0 0 0 0 0 0 0 0 0.6880803125066076 58 246 16 23.918450589370877 1.8398808145669905 16.754366295774638 16.754366295774638 0 4.584962500721156 132.13 1 0.5 0 0 0 0 0.4999999999999999 3.3019272488946267 2 0.9085602964160698 1.8898815748423097 0 5.065277270656926 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2 0 0 0 0 0 0 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tpsaEfficiency Zagreb WPATH WPOL WTPT.1 WTPT.2 WTPT.3 WTPT.4 WTPT.5 VAdjMat VABC TopoPSA topoShape geomShape PetitjeanNumber MDEC.11 MDEC.12 MDEC.13 MDEC.14 MDEC.22 MDEC.23 MDEC.24 MDEC.33 MDEC.34 MDEC.44 MDEO.11 MDEO.12 MDEO.22 MDEN.11 MDEN.12 MDEN.13 MDEN.22 MDEN.23 MDEN.33 khs.sLi khs.ssBe khs.ssssBe khs.ssBH khs.sssB khs.ssssB khs.sCH3 khs.dCH2 khs.ssCH2 khs.tCH khs.dsCH khs.aaCH khs.sssCH khs.ddC khs.tsC khs.dssC khs.aasC khs.aaaC khs.ssssC khs.sNH3 khs.sNH2 khs.ssNH2 khs.dNH khs.ssNH khs.aaNH khs.tN khs.sssNH khs.dsN khs.aaN khs.sssN khs.ddsN khs.aasN khs.ssssN khs.sOH khs.dO khs.ssO khs.aaO khs.sF khs.sSiH3 khs.ssSiH2 khs.sssSiH khs.ssssSi khs.sPH2 khs.ssPH khs.sssP khs.dsssP khs.sssssP khs.sSH khs.dS khs.ssS khs.aaS khs.dssS khs.ddssS khs.sCl khs.sGeH3 khs.ssGeH2 khs.sssGeH khs.ssssGe khs.sAsH2 khs.ssAsH khs.sssAs khs.sssdAs khs.sssssAs khs.sSeH khs.dSe khs.ssSe khs.aaSe khs.dssSe khs.ddssSe khs.sBr khs.sSnH3 khs.ssSnH2 khs.sssSnH khs.ssssSn khs.sI khs.sPbH3 khs.ssPbH2 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77,96,134,145,153,167,207,286,364,390,421,481,487,522,550,601,626,647,755,787,849,968,987,991 +0403_00461 25,73,89,96,134,153,170,181,220,311,326,327,330,346,347,369,408,420,433,435,448,461,473,487,522,550,562,597,605,626,660,696,705,719,724,787,790,791,905,936,945,956,968,974,986 +0403_00462 29,134,153,255,268,270,312,326,347,420,455,487,515,550,586,588,626,640,676,781,792,858,968 +0403_00463 20,68,94,134,170,181,226,260,300,311,347,353,421,440,456,490,496,505,508,515,549,550,626,640,727,742,778,806,812,928,948,968 +0403_00464 96,134,283,353,381,487,550,591,626,640,675,968 +0403_00465 59,65,86,119,134,146,220,236,260,343,347,447,508,522,542,550,609,626,671,686,787,812,887,948,968,972 +0403_00466 4,35,50,63,67,89,94,127,132,134,137,139,153,163,175,199,207,244,311,316,319,326,327,330,369,374,405,422,461,524,576,626,631,638,675,680,686,719,720,772,783,791,797,801,814,877,919,924,936,948,963,968,974,982 +0403_00467 15,35,44,134,153,189,190,237,245,315,347,390,405,443,452,479,508,516,529,582,662,805,870,925,968,1012,1019,1022 +0403_00468 29,84,134,189,201,372,390,427,452,479,515,522,539,550,566,626,640,662,676,678,705,797,849,927,947,968 +0403_00469 20,94,96,134,153,248,272,353,372,383,389,479,487,492,503,508,516,517,522,550,591,603,626,632,654,662,684,714,719,727,762,778,780,786,797,812,893,896,968 +0403_00470 20,75,94,96,134,153,283,353,354,457,480,487,497,508,519,530,533,550,626,640,675,696,719,727,752,786,919,935,945,968,1010 +0403_00471 6,20,73,94,101,134,241,283,353,456,487,508,550,626,640,699,708,727,781,919,968 +0403_00472 20,29,50,104,134,153,155,257,270,272,354,360,372,383,425,479,508,515,516,522,541,550,595,615,626,633,640,654,662,676,727,762,778,786,797,812,813,833,843,849,893,896,940,947,948,960,968,974 +0403_00473 15,20,26,62,77,89,94,96,107,134,145,151,153,175,178,190,205,207,225,231,237,270,275,284,296,371,381,396,397,401,415,421,423,424,436,456,458,461,481,484,487,504,508,516,524,550,588,589,602,612,626,637,647,673,677,727,772,777,778,786,827,851,864,913,935,968,969,978 +0403_00474 20,49,94,153,207,231,261,480,508,530,626,727,752,802,803,813,948,992 +0403_00475 3,20,27,69,134,146,153,191,197,236,249,259,274,341,363,369,400,405,424,428,430,454,469,481,485,488,508,530,570,593,608,614,615,619,651,756,773,780,799,808,812,840,874,883,898,899,915,943,968,983,985,1017 +0403_00476 20,62,94,96,107,134,145,153,167,207,210,230,251,270,310,407,421,487,508,516,550,558,588,602,626,673,727,739,762,781,797,842,948,960,968,989 +0403_00477 20,64,94,96,107,134,153,167,207,272,310,333,347,372,375,383,389,407,479,487,503,508,516,550,602,603,626,654,662,673,714,727,739,762,778,786,797,812,893,896,948,960,968,989,1018 +0403_00478 20,64,94,96,107,134,153,167,207,272,310,333,347,372,375,383,389,407,479,487,503,508,516,550,602,603,626,654,662,673,714,727,739,762,778,786,797,812,893,896,948,960,968,989,1018 +0403_00479 20,47,63,94,96,134,177,183,200,219,370,405,456,476,487,494,508,550,577,606,613,625,626,702,727,753,824,831,841,876,935,962,968,1012 +0403_00480 19,20,24,34,46,54,56,57,65,80,86,89,124,134,139,144,153,159,163,167,172,192,204,207,262,269,270,298,300,310,313,319,335,347,349,353,360,363,364,365,366,374,384,390,402,405,422,428,434,436,437,458,459,461,464,467,475,481,486,492,493,508,516,524,525,529,530,532,533,535,548,552,554,555,556,558,566,580,588,595,599,600,603,623,625,626,629,653,663,669,678,690,692,705,719,720,726,727,728,751,755,762,763,766,783,789,791,831,850,870,887,889,900,914,915,917,919,929,936,948,954,959,960,963,968,974,975,977,997 +0403_00481 35,46,75,122,127,134,144,151,153,170,207,226,227,251,271,305,326,350,353,390,403,420,459,515,516,532,544,550,605,626,640,647,677,689,714,719,746,787,822,948,968,977 +0403_00482 5,20,29,74,109,134,149,260,347,476,487,508,515,520,533,550,586,626,640,662,676,727,762,781,792,813,844,886,948,961,968 +0403_00483 20,94,96,99,134,153,158,272,372,383,389,457,479,480,487,503,508,522,530,550,603,626,654,662,714,727,752,762,777,778,786,797,812,813,881,893,896,940,968 +0403_00484 20,21,30,87,91,93,94,107,134,139,141,147,148,153,207,226,262,270,281,304,347,353,369,371,381,430,435,476,497,508,515,550,551,598,601,626,634,640,712,717,727,735,737,808,825,842,845,850,855,908,968,976,989 +0403_00485 20,29,37,68,134,206,298,330,353,458,508,515,550,618,626,640,676,707,713,727,762,806,947,948,955,968 +0403_00486 36,96,134,145,278,349,421,487,491,508,550,579,825,829,850,964,968 +0403_00487 62,96,134,145,153,270,303,326,347,420,421,487,550,588,626,650,968 +0403_00488 20,28,33,83,94,96,107,115,134,153,207,244,248,272,366,372,383,389,479,487,503,508,516,522,550,554,603,626,654,662,684,714,727,739,762,778,786,790,797,802,812,886,893,896,948,968,978,982 +0403_00489 1,20,31,68,96,134,181,211,283,341,353,432,481,487,508,550,626,640,675,727,787,846,968 +0403_00490 2,20,94,134,169,212,220,226,233,353,367,454,456,508,515,550,578,590,626,635,640,727,732,758,897,948,968,998 +0403_00491 1,15,17,40,73,85,89,92,129,134,164,182,222,226,337,339,353,369,381,415,423,444,446,461,476,503,511,515,534,540,550,552,606,626,640,676,750,759,783,831,836,837,936,947,968,998,999,1019,1022 +0403_00492 20,45,51,53,134,153,181,206,207,227,235,260,265,270,278,281,288,292,341,347,390,392,429,440,446,481,508,516,522,550,589,626,649,702,727,728,779,790,800,802,812,820,874,943,948,968,1019 +0403_00493 36,75,134,317,370,403,405,422,479,486,511,523,559,580,609,662,691,748,750,787,828,852,905,915,927,948,960,968,989,1006,1015 +0403_00494 18,20,62,94,128,137,153,159,270,283,332,366,439,480,497,501,508,516,530,584,626,727,734,778,826,871,927,948,994,1020 +0403_00495 20,94,96,134,141,145,177,188,304,421,469,487,491,508,510,550,551,626,720,727,741,825,829,850,911,968,1010 +0403_00496 20,94,96,134,141,145,177,188,304,421,469,487,491,508,510,550,551,626,720,727,741,825,829,850,911,968,1010 +0403_00497 20,64,96,134,141,153,182,200,207,272,341,372,383,389,407,479,481,487,503,508,550,582,596,601,603,635,654,662,714,727,762,778,786,797,812,893,896,916,951,968,989 +0403_00498 15,26,105,134,153,176,201,217,245,273,499,506,508,537,559,567,593,662,752,948,966,973,988,994 +0403_00499 77,96,134,142,153,272,356,372,383,389,458,465,479,481,487,503,522,550,603,654,662,714,762,778,786,797,812,813,893,896,913,940,968 +0403_00500 12,20,62,94,96,128,134,145,153,159,178,270,364,366,418,421,439,480,487,501,508,516,530,550,584,588,626,727,786,851,871,888,927,968,999,1015 +0403_00501 6,14,19,44,56,65,89,124,134,139,153,163,172,192,244,281,306,319,369,374,405,415,422,436,461,464,481,486,524,525,558,566,580,625,626,629,638,678,680,690,719,728,755,783,791,881,887,915,919,936,948,959,960,968,974,975,1015,1017 +0403_00502 49,117,134,144,153,178,270,281,335,533,550,620,626,632,640,655,670,676,721,733,786,844,847,947,948,968,970 +0403_00503 77,107,134,142,153,199,260,293,330,333,347,356,372,383,421,465,479,481,505,515,522,541,549,550,591,654,662,704,762,778,786,797,812,813,833,896,913,940,948,968 +0403_00504 20,68,94,134,137,182,211,220,322,328,367,456,487,508,535,550,565,626,640,698,702,727,781,849,928,934,948,968 +0403_00505 105,119,131,134,153,166,184,207,211,220,221,240,245,253,262,310,326,367,390,394,399,400,403,405,411,423,467,489,495,506,508,515,524,525,532,538,576,582,585,596,607,615,616,626,647,658,662,668,697,704,710,746,841,874,892,919,928,934,948,968,1006,1018,1024 +0403_00506 1,20,94,96,128,134,141,145,153,215,270,276,304,398,416,421,469,480,487,491,508,515,516,550,551,555,626,727,741,825,829,850,871,911,927,968,988,1010 +0403_00507 20,24,48,134,153,176,201,222,270,285,297,305,360,374,444,445,481,508,516,550,553,585,605,617,635,652,670,716,727,844,852,862,873,887,897,903,948,968,987,994 +0403_00508 20,96,107,134,153,248,272,341,372,383,389,429,440,479,481,487,495,503,508,516,522,550,603,654,662,684,714,727,762,778,786,797,812,893,896,968 +0403_00509 29,36,134,278,349,405,437,487,508,515,550,586,592,626,640,676,781,792,801,825,829,850,887,968 +0403_00510 15,16,17,26,93,134,245,263,326,328,335,353,379,438,461,500,508,515,529,592,602,626,640,648,661,676,683,722,748,750,752,759,794,797,798,807,827,835,918,922,935,947,968,970,1006,1007 +0403_00511 12,20,53,69,134,153,166,220,223,249,259,265,270,279,317,360,363,384,405,420,422,423,475,479,486,516,555,565,575,593,623,636,661,662,710,746,787,800,813,821,835,869,909,912,915,937,948,968 +0403_00512 96,134,153,255,272,360,372,383,389,425,479,487,503,516,522,550,603,654,662,697,714,762,778,786,797,802,812,813,891,893,896,940,948,968,998,1000 +0403_00513 12,17,20,42,49,73,89,101,121,134,141,153,170,178,220,270,281,282,302,311,326,327,330,339,346,347,353,369,387,435,461,473,508,515,530,550,562,563,580,597,620,626,640,660,676,705,719,724,727,728,733,743,786,787,790,791,805,850,905,936,947,951,954,968,970,974,1020 +0403_00514 62,96,134,145,153,167,187,270,278,311,421,487,508,516,550,588,606,668,743,804,811,850,908,968,970,981 +0403_00515 14,20,94,96,134,136,153,272,372,383,389,479,480,487,503,508,522,530,550,603,605,626,654,662,666,714,727,752,762,778,786,797,812,813,893,896,914,940,968,976 +0403_00516 20,60,62,93,94,96,134,141,145,153,207,210,230,251,265,270,300,347,352,417,421,427,459,479,480,481,487,508,511,516,517,549,550,558,588,626,635,667,673,727,739,840,863,916,917,948,952,968,989,999 +0403_00517 4,20,21,33,80,94,134,153,165,185,191,204,220,223,227,247,294,332,360,405,421,438,455,457,461,480,487,488,493,506,508,513,518,519,529,530,591,593,594,615,626,638,660,662,681,685,689,727,752,756,786,802,835,846,849,855,880,901,915,936,948,968,976,978,991,993,994 +0403_00518 20,26,37,48,77,84,89,94,96,101,128,134,141,145,153,167,180,207,233,245,276,295,297,303,327,338,406,421,422,444,481,485,487,492,499,508,516,524,550,575,581,589,601,611,626,647,648,677,727,767,773,794,817,843,853,876,917,948,968,1007 +0403_00519 9,20,69,71,100,101,102,114,134,138,144,153,207,249,258,263,270,317,360,363,368,384,400,404,405,408,430,453,465,508,516,570,581,593,601,615,657,662,670,685,693,706,746,773,791,808,812,847,850,878,881,883,898,915,948,968,983,989,998,1012,1013 +0403_00520 134,205,220,226,353,369,381,406,476,515,542,550,626,640,654,686,802,811,948,968 +0403_00521 96,134,159,251,272,298,319,383,389,479,487,503,536,550,626,640,647,654,662,714,762,786,797,896,897,968 +0403_00522 20,94,96,107,132,134,145,153,167,207,248,254,419,421,455,487,508,512,550,601,626,628,647,727,887,948,968,994,1000 +0403_00523 4,134,141,151,194,207,217,229,259,260,273,326,347,390,421,436,481,505,515,549,550,556,606,626,657,705,709,778,802,812,853,869,948,968,985 +0403_00524 105,134,153,182,220,283,328,353,367,487,546,550,565,626,640,781,909,934,948,968 +0403_00525 20,62,94,96,134,136,145,153,178,270,274,354,421,480,487,508,530,550,588,626,666,727,752,778,786,819,851,968,976,977 +0403_00526 20,88,94,153,326,391,411,480,497,508,530,556,626,662,666,727,752,778,803,918,942,976 +0403_00527 4,15,20,68,71,89,110,115,124,134,138,146,153,154,172,175,190,236,237,268,269,270,289,347,371,374,407,430,481,500,508,515,516,520,524,532,549,550,558,609,622,691,694,700,705,709,727,757,772,778,863,874,930,938,948,964,968,976,994,1004 +0403_00528 1,20,134,139,153,231,251,270,281,291,300,347,458,508,522,549,550,620,626,640,676,702,727,733,927,947,948,968,970 +0403_00529 15,20,89,90,94,137,153,252,339,463,480,497,508,530,547,626,664,727,737,752,772,773,778,803,820,951,972,976,998,1008 +0403_00530 134,223,283,353,405,474,487,500,503,514,550,561,566,577,580,585,589,605,626,640,701,725,738,781,847,867,935,968 +0403_00531 39,96,134,188,272,278,282,349,383,389,402,479,487,503,508,550,654,662,714,762,786,797,798,814,824,850,896,909,968,980 +0403_00532 20,104,107,134,153,155,199,257,260,270,272,330,333,347,360,372,383,421,425,479,505,508,515,516,522,541,549,550,591,595,633,654,662,704,727,762,778,786,797,812,813,833,843,896,940,948,960,968 +0403_00533 20,69,101,102,103,114,134,138,144,153,158,207,249,263,270,353,360,363,372,373,384,404,453,461,465,476,497,508,514,516,552,570,581,593,629,657,662,670,685,706,713,746,748,809,837,847,850,881,915,948,968,983,984,989,998,1012 +0403_00534 17,62,134,260,266,347,425,505,515,549,590,626,640,676,699,778,813,948,950,968 +0403_00535 20,62,94,153,283,391,469,480,497,508,530,556,626,727,752,755,778,803,826,948,976,994 +0403_00536 17,26,72,122,134,160,212,226,304,405,515,550,620,626,640,676,698,712,733,741,763,787,825,850,907,946,947,968 +0403_00537 4,20,134,151,163,201,226,300,347,353,481,484,486,508,515,549,550,626,635,640,666,705,727,778,800,840,858,873,881,897,948,968,1004,1023 +0403_00538 20,62,94,107,153,196,207,225,231,269,283,329,390,411,454,508,531,556,626,707,727,755,778,826,948,994,1022 +0403_00539 96,134,153,272,326,342,372,383,389,408,479,487,503,522,550,603,626,654,662,666,675,714,762,778,786,797,812,813,853,893,896,940,968 +0403_00540 4,15,35,44,73,89,126,128,129,134,153,154,170,173,192,197,200,206,210,215,220,226,245,260,264,277,282,303,311,316,320,326,327,330,334,346,347,353,362,369,400,405,423,435,444,461,467,477,486,504,508,515,534,540,549,550,562,575,608,618,624,626,628,636,640,651,656,657,661,683,701,705,709,719,727,734,754,760,770,778,787,791,793,796,804,863,883,904,936,939,948,962,968,974,1023 +0403_00541 71,96,134,153,272,278,325,372,383,389,456,479,487,503,508,550,603,654,662,714,762,774,777,778,786,791,797,812,850,868,869,893,896,968,997 +0403_00542 134,138,220,226,304,325,344,353,417,453,474,508,515,542,550,556,626,640,654,657,686,697,745,802,819,937,948,968,989 +0403_00543 15,20,63,68,71,94,96,126,134,155,276,298,315,322,328,403,420,456,487,508,550,569,577,606,616,626,640,725,727,739,778,928,935,968 +0403_00544 20,62,94,107,153,207,231,252,344,445,476,507,508,626,677,727,832,948,994 +0403_00545 2,19,96,134,153,272,323,372,383,389,420,479,487,503,541,550,556,603,654,662,714,729,742,762,770,778,786,797,812,835,893,896,909,942,968 +0403_00546 7,17,20,62,74,95,133,134,146,153,172,198,220,226,227,236,270,343,360,430,461,498,508,516,522,532,539,542,550,551,553,643,686,727,751,772,778,826,869,879,948,968,994 +0403_00547 84,89,96,106,134,159,175,215,234,245,260,273,311,373,487,503,506,508,550,638,662,786,796,797,804,836,908,948,968 +0403_00548 20,45,62,85,94,96,134,145,153,178,199,270,312,354,421,480,487,497,508,530,550,588,626,727,752,778,786,803,851,968,976,977 +0403_00549 14,20,62,69,94,107,110,118,128,141,145,153,159,207,231,242,250,257,270,274,283,284,285,327,342,354,363,366,380,403,440,474,480,481,508,516,530,556,626,627,635,673,680,690,692,727,739,755,757,778,826,871,878,915,917,923,927,948,984,994 +0403_00550 20,134,151,153,176,201,219,347,394,481,505,508,544,550,617,635,663,665,699,716,727,736,862,878,887,897,945,948,968,994 +0403_00551 20,51,53,62,68,88,104,134,136,152,153,172,181,206,207,227,230,235,265,278,292,346,347,365,366,390,392,458,508,515,516,530,550,586,597,614,626,649,657,663,683,705,709,727,750,757,762,774,779,790,800,802,813,829,887,915,948,968,994,1019 +0403_00552 20,62,69,72,78,91,94,96,103,107,114,134,144,153,160,168,207,218,241,242,243,270,272,281,322,326,330,335,336,405,413,434,461,467,470,487,508,524,530,540,543,548,550,603,626,630,652,654,659,662,670,672,714,727,728,746,759,778,794,802,826,830,885,936,948,963,968,994,1016 +0403_00553 15,20,89,90,137,153,252,339,341,440,463,481,497,508,530,547,569,659,662,664,727,737,772,773,778,820,940,951,998,1008 +0403_00554 20,22,94,96,107,134,145,153,167,207,263,298,365,369,378,390,421,434,487,508,515,516,517,550,555,626,647,649,727,777,781,802,848,897,898,903,948,962,968,1006,1011 +0403_00555 1,12,15,20,26,29,55,60,68,89,129,134,158,222,251,275,276,285,299,315,325,336,350,390,395,467,492,493,499,515,550,566,567,625,626,640,641,676,716,730,733,769,772,799,830,836,873,879,883,908,936,947,948,958,964,968,1008,1011,1022 +0403_00556 20,62,94,153,283,391,480,497,508,530,556,626,727,752,755,778,781,803,826,918,948,976,994 +0403_00557 18,20,62,94,128,137,153,159,270,283,366,439,480,497,501,508,516,530,556,584,626,727,734,755,778,781,826,871,918,927,948,994,1007 +0403_00558 96,112,134,189,205,223,390,427,452,479,487,503,550,566,662,678,705,719,786,797,968 +0403_00559 14,20,27,60,134,153,188,231,317,370,405,415,422,443,463,479,486,510,511,516,542,580,640,662,663,691,698,705,750,757,762,764,787,820,828,850,905,935,948,960,968,971,989,1001,1006 +0403_00560 44,48,74,105,134,220,317,366,367,405,406,408,422,479,515,532,596,599,662,686,744,787,795,797,948,968,1018 +0403_00561 20,62,94,153,283,391,480,497,508,530,556,626,727,752,755,778,781,803,826,918,948,976,994 +0403_00562 20,64,96,134,135,141,153,182,196,207,272,310,347,372,383,389,407,408,479,481,487,491,503,505,508,544,550,603,635,654,662,663,714,727,762,763,778,786,797,812,863,893,896,907,948,951,968,989,994 +0403_00563 20,88,94,153,326,391,411,480,497,508,530,556,626,662,666,727,752,778,803,918,942,976 +0403_00564 20,96,134,153,248,251,272,291,300,347,372,383,389,437,479,487,503,508,516,522,549,550,603,640,654,662,684,714,727,755,762,778,786,797,812,893,896,906,948,968 +0403_00565 5,15,20,21,25,26,89,117,120,134,148,153,161,165,177,214,222,245,255,285,288,302,308,315,326,351,357,358,399,406,408,490,492,499,500,508,513,566,572,574,579,585,603,614,626,635,647,656,727,735,742,763,772,855,863,898,926,936,948,968,973,981,988,1014,1022 +0403_00566 15,29,33,83,114,126,134,204,245,256,260,272,290,335,347,364,461,481,505,508,515,532,548,549,550,626,640,654,666,676,694,717,756,759,778,782,801,812,827,917,925,927,936,947,948,950,958,968,980,1006 +0403_00567 20,62,124,138,140,153,171,207,272,283,306,338,347,358,370,387,423,434,497,508,511,526,530,536,556,575,627,640,700,727,748,755,778,781,826,827,833,888,916,918,919,948,994 +0403_00568 15,20,26,44,58,60,77,89,94,136,153,161,173,175,207,222,229,231,243,244,261,276,285,318,330,332,343,382,401,453,480,492,499,508,530,605,609,618,626,655,670,677,686,690,726,727,746,752,758,762,769,772,795,802,806,818,836,883,922,933,936,941,948,957,964,971,983,1009 +0403_00569 5,15,19,20,21,25,26,89,107,117,134,148,153,165,214,222,245,255,267,269,285,288,308,311,315,326,343,351,357,361,399,401,408,450,490,492,499,503,508,513,517,558,566,580,603,614,626,647,656,727,742,744,772,819,836,840,855,898,900,926,936,948,968,996,1014,1022 +0403_00570 25,96,134,136,139,145,146,172,188,202,236,245,257,305,381,421,461,467,485,487,508,516,530,545,550,560,577,578,595,609,626,736,749,781,802,824,873,907,908,924,935,968,971,991,1015 +0403_00571 20,62,134,138,151,153,219,229,245,265,347,394,430,473,508,544,550,592,620,626,635,640,665,676,727,733,879,897,947,948,966,968,994 +0403_00572 20,39,96,134,153,248,272,343,347,372,383,387,389,437,449,479,487,503,505,508,516,522,544,550,566,603,640,654,662,663,684,714,727,762,778,786,797,812,893,896,906,948,968,994 +0403_00573 5,15,20,40,82,89,92,108,122,134,140,151,153,154,171,201,207,240,252,254,263,268,347,365,433,474,481,492,505,508,516,540,544,587,597,663,686,687,688,727,740,741,762,767,776,802,878,891,896,914,948,960,968,994 +0403_00574 15,20,21,26,45,58,60,80,89,92,95,99,146,153,159,207,216,222,231,236,237,243,244,270,285,288,314,332,343,360,366,371,382,388,401,453,470,479,480,492,494,497,499,508,516,530,586,605,609,618,621,626,633,655,670,688,690,691,726,727,746,758,762,772,795,802,806,808,818,836,933,936,948,961,964,970,983 +0403_00575 7,15,19,20,21,25,26,89,107,117,134,148,153,214,222,245,255,267,269,285,293,308,315,326,338,342,343,351,357,399,401,406,427,492,494,499,506,508,510,513,517,558,566,603,617,618,626,633,698,727,742,772,819,821,836,840,841,847,866,898,936,948,968,995,996,1021,1022 +0403_00576 15,20,44,56,58,89,115,134,138,160,220,245,274,302,307,364,454,473,508,512,540,649,660,666,762,871,934,948,968,971,1008 +0403_00577 20,24,49,94,107,134,139,153,197,207,263,270,281,308,350,378,508,517,550,558,588,611,626,647,651,727,744,790,802,948,968,989 +0403_00578 5,15,19,20,21,25,26,89,107,117,134,141,148,153,165,182,214,222,245,255,267,269,285,288,308,311,315,326,343,347,351,357,372,399,401,408,421,450,492,499,503,508,513,517,544,558,566,580,602,603,626,647,656,727,742,744,746,762,767,772,819,836,840,855,886,898,900,928,936,948,968,989,996,1014,1022 +0403_00579 15,26,29,52,60,62,72,96,107,134,153,160,180,190,222,237,241,245,270,272,281,322,335,336,340,365,405,409,421,451,459,470,487,508,524,540,543,548,550,585,603,652,654,658,662,666,687,713,714,718,746,759,772,778,786,794,826,827,855,874,885,889,936,940,948,955,958,963,968,985,994,1016 +0403_00580 5,7,14,15,20,21,25,26,45,49,88,89,117,134,148,153,165,214,222,236,245,255,285,288,300,308,315,326,351,357,363,399,408,490,492,499,508,513,547,566,603,614,626,647,656,671,727,742,772,782,816,825,855,898,926,930,948,949,968,1014,1022,1024 +0403_00581 20,62,94,153,165,187,207,231,254,261,416,480,508,526,530,589,626,727,752,778,809,826,866,876,948,972,977,994,1017 +0403_00582 4,134,148,201,226,304,315,347,353,362,366,515,516,538,549,550,626,640,666,669,705,712,735,778,825,850,858,931,948,968,970,990,999 +0403_00583 20,62,94,153,283,391,480,497,508,530,556,626,662,727,752,755,778,781,803,826,918,948,976,994 +0403_00584 20,62,94,153,283,391,480,497,508,530,556,626,662,727,752,755,778,781,803,826,918,948,976,994 diff --git a/processed_data/0403/0403_fingerprints_ecfp6_isomeric_success.tsv b/processed_data/0403/0403_fingerprints_ecfp6_isomeric_success.tsv new file mode 100644 index 000000000..4ac3c0b1d --- /dev/null +++ b/processed_data/0403/0403_fingerprints_ecfp6_isomeric_success.tsv @@ -0,0 +1,585 @@ +id bits.on +0403_00001 24,57,84,89,114,167,347,467,508,588,599,626,692,823,954 +0403_00002 26,40,43,57,72,89,94,109,141,153,173,207,263,266,347,442,461,508,549,555,557,584,588,607,626,669,675,687,692,719,741,743,755,763,829,855,936,937,954,959 +0403_00003 20,59,94,107,134,148,153,207,445,480,508,511,529,552,626,727,832 +0403_00004 20,94,112,144,153,266,298,305,373,434,480,508,626,727,767,778,915,993 +0403_00005 20,94,107,134,153,207,212,232,390,458,480,508,511,542,568,602,626,727,813,889,909,936 +0403_00006 20,94,126,153,257,276,370,469,480,486,498,508,601,625,626,719,727,805,850,874,904,1011 +0403_00007 20,94,126,153,257,276,370,469,480,486,498,508,601,625,626,719,727,805,850,874,904,1011 +0403_00008 19,20,24,44,56,57,65,71,72,75,89,94,126,134,139,153,167,168,169,172,173,177,212,235,257,269,276,297,300,316,319,347,351,359,364,387,405,406,422,436,442,443,456,460,461,467,475,481,486,487,492,508,524,525,528,550,555,558,566,569,580,588,599,603,612,614,625,626,627,629,647,653,678,690,692,706,719,721,727,728,745,755,763,783,795,808,810,843,860,861,887,897,898,900,918,936,954,960,966,967,968,974,975,990,1005 +0403_00009 11,20,37,55,57,65,87,94,107,153,207,266,274,292,347,390,508,533,538,588,626,646,692,701,727,757,758,763,941,954,978,1015 +0403_00010 57,79,89,121,134,139,153,159,173,177,197,212,245,257,269,274,300,347,351,364,387,401,405,442,452,460,461,465,481,492,508,523,524,525,555,560,566,588,596,615,626,631,657,681,692,716,719,763,765,807,833,860,874,887,928,936,952,954,968,974,980,997 +0403_00011 57,79,89,134,139,150,153,159,173,177,197,212,245,257,269,274,300,347,351,364,387,401,405,442,452,460,461,465,475,481,492,508,523,524,555,560,566,588,596,600,615,626,631,657,672,681,692,716,719,763,765,791,807,833,860,874,887,900,928,936,952,954,968,974,980,997 +0403_00012 20,57,94,107,108,146,153,207,326,347,435,508,571,576,588,626,692,727,747,845,899,954,961 +0403_00013 20,57,58,94,115,172,347,454,508,539,588,626,692,712,719,727,779,872,954,995 +0403_00014 20,53,57,94,98,107,114,153,175,196,207,266,292,347,390,508,531,588,626,682,692,727,757,763,954 +0403_00015 57,76,89,96,103,109,125,132,134,139,153,159,164,173,177,197,212,223,245,266,307,319,337,347,351,368,387,388,401,405,422,442,461,506,508,524,555,582,585,588,626,631,645,662,692,696,719,727,731,743,763,783,848,867,874,936,954,968,974,980,981,990,997,1007 +0403_00016 16,20,57,153,182,207,225,266,274,292,347,390,482,507,508,588,603,620,624,626,687,692,701,727,756,757,758,763,873,876,954,973,978 +0403_00017 57,79,89,134,139,150,153,159,167,169,173,177,197,212,227,236,245,257,269,277,285,300,347,351,361,364,387,401,434,442,452,461,475,492,506,508,524,555,566,569,588,600,626,630,657,662,672,692,719,763,766,791,806,860,874,900,936,952,954,968,974,980,997 +0403_00018 19,24,56,57,65,89,109,134,139,153,155,167,172,173,212,266,287,319,347,369,387,401,405,415,422,436,442,461,467,481,486,499,508,524,525,555,558,566,580,588,595,599,625,626,629,653,660,678,690,692,719,728,743,749,755,761,763,783,887,925,936,954,960,968,974,975,980,990 +0403_00019 20,39,94,107,134,153,196,207,312,390,480,508,511,531,626,727,807 +0403_00020 20,94,107,134,153,207,390,480,493,508,511,626,676,727,784,795,976 +0403_00021 20,94,107,134,153,207,277,313,390,398,480,508,511,626,694,727,943 +0403_00022 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24,57,85,89,134,139,153,167,212,245,274,281,287,311,326,347,384,387,401,405,432,442,452,460,461,465,467,481,508,523,524,548,560,588,596,599,615,626,631,657,660,681,692,716,719,749,761,765,833,835,887,928,936,952,954,968,974 +0403_00135 20,77,94,153,436,480,481,508,530,626,637,727,752,778,791,913,976 +0403_00136 20,57,84,89,134,138,139,153,159,173,177,197,210,212,245,257,267,269,274,300,347,351,364,387,401,402,405,430,442,445,452,460,461,465,481,492,508,523,524,540,555,560,596,600,615,626,631,657,681,692,700,716,718,719,763,765,807,833,846,860,874,877,887,911,919,928,932,936,948,952,954,965,968,974,980,994,997 +0403_00137 20,94,107,141,153,186,207,387,481,508,533,626,727,776,789,1000,1006 +0403_00138 57,84,138,142,153,207,267,292,320,326,347,390,429,430,474,508,540,552,576,600,626,686,700,718,734,763,779,833,863,877,911,919,921,932,948,954,955,994 +0403_00139 20,34,45,94,107,141,146,153,168,197,207,217,231,236,255,481,508,522,626,675,727,743,776,789,875,889,948,1009 +0403_00140 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57,84,138,142,153,207,267,292,311,320,326,347,390,429,430,474,508,513,540,576,600,626,700,718,734,763,779,833,877,911,919,921,926,932,948,954,955,994 +0403_00152 22,85,89,153,187,266,268,311,326,351,442,461,562,626,647,658,689,719,743,757,864,936,974,986 +0403_00153 8,15,20,26,89,94,153,178,207,216,243,263,323,326,390,393,413,429,457,461,474,492,508,516,570,576,594,626,691,701,727,750,758,760,762,770,819,829,833,837,848,855,936,948,960,981,1000,1008 +0403_00154 19,20,138,141,153,202,207,225,231,269,387,438,481,508,547,606,688,700,713,718,727,771,776,778,813,833,919,932,948 +0403_00155 20,29,94,100,107,134,154,207,224,226,251,350,353,369,381,390,476,487,508,515,523,550,626,627,640,647,727,866,923,968 +0403_00156 15,153,207,323,326,390,533,538,562,576,626,701,702 +0403_00157 15,153,207,300,323,326,390,538,576,626,638,657,674,701,775,880,918,943,944 +0403_00158 15,39,81,85,87,89,111,142,153,183,205,311,326,363,442,460,461,607,626,686,719,721,743,757,936,964,974 +0403_00159 2,20,59,80,86,94,144,153,207,298,305,373,379,480,508,626,727,767,802,896,948,1009 +0403_00160 20,94,153,156,259,261,268,313,341,480,481,508,626,651,659,727,756,862 +0403_00161 20,39,47,55,89,134,151,245,264,276,341,481,492,506,508,516,600,662,677,727,761,767,782,836,874,886,981,986 +0403_00162 20,25,68,71,94,134,146,170,172,181,226,236,280,353,438,456,496,508,515,532,539,550,561,609,613,626,640,713,726,727,928,968 +0403_00163 15,20,35,58,89,94,179,364,454,456,508,600,626,677,727,742,772,818,863,934,936 +0403_00164 20,35,94,177,222,265,341,469,481,508,551,626,727,850,874,1003 +0403_00165 15,20,26,94,131,222,481,508,570,608,626,727,985 +0403_00166 15,57,89,109,127,128,134,139,153,167,169,173,236,245,266,277,283,314,347,413,434,440,442,452,461,506,508,524,555,569,588,620,626,657,662,687,692,743,763,764,766,806,814,816,824,932,936,952,954,964,968,974,980 +0403_00167 20,94,107,153,167,207,312,326,508,516,576,590,602,626,673,727,739,762,797,931,948,960 +0403_00168 20,51,94,107,141,153,174,207,217,231,270,294,341,353,360,481,504,508,516,545,552,626,643,727,771,776,778,789,986 +0403_00169 20,138,153,207,266,387,390,434,508,511,526,575,615,626,627,682,700,707,725,727,779,833,919,932,948 +0403_00170 20,77,94,107,118,141,146,153,207,210,231,250,301,390,481,491,508,626,635,637,726,727,779,849,859,1020 +0403_00171 20,77,94,107,141,153,166,207,217,221,231,301,334,390,481,508,626,727,776,779,789,849,861,969,1020 +0403_00172 20,21,82,94,107,141,153,203,207,217,231,261,347,430,475,480,481,485,508,530,544,545,626,640,727,752,776,789,797,850,950,1019,1022 +0403_00173 20,56,94,107,153,207,263,279,293,341,353,440,481,508,511,516,626,647,655,727,737,739,762,797,948,960,981 +0403_00174 20,94,144,153,480,508,550,596,603,626,670,727,847,948,997 +0403_00175 69,153,207,326,390,495,538,576,626,697,704,874,892 +0403_00176 20,94,126,144,172,214,305,481,508,626,727,948,977 +0403_00177 20,94,107,118,141,153,207,254,481,508,527,626,635,727,948,994,1006 +0403_00178 15,153,207,300,323,326,390,452,495,538,576,626,701,775,781,918,1018 +0403_00179 20,77,94,107,153,207,481,508,541,590,626,677,727,802,849,929,948 +0403_00180 153,207,300,326,390,538,576,577,626,775,878,918,941 +0403_00181 20,94,107,141,153,207,254,343,437,481,508,524,626,702,727,948,994 +0403_00182 20,138,146,153,320,387,423,508,530,575,606,700,718,727,778,833,859,919,924,932,944,948 +0403_00183 7,27,70,85,89,153,200,202,216,229,260,292,297,300,311,323,326,347,442,454,461,467,493,554,557,562,590,621,626,703,711,719,743,835,889,935,936,956,974,986 +0403_00184 20,77,94,107,141,153,207,217,231,235,436,481,508,545,626,688,727,771,776,778,789,877,913 +0403_00185 20,77,94,107,141,153,207,231,301,343,436,481,508,509,605,626,643,702,727,778,836,877,913 +0403_00186 72,85,89,153,166,187,311,326,351,442,461,481,553,626,647,687,719,743,746,757,830,839,893,917,936,967,974 +0403_00187 24,57,64,67,73,82,89,120,125,129,132,134,139,153,163,168,170,173,177,244,245,257,269,300,309,311,319,326,327,330,337,339,346,347,351,364,369,405,422,424,435,442,461,466,475,481,486,492,506,508,522,524,532,555,562,565,582,615,626,631,660,662,669,686,692,719,743,763,773,783,787,791,792,797,860,868,876,887,889,900,905,915,919,936,954,957,968,974,987,988 +0403_00188 89,562,626,719,936,962 +0403_00189 22,85,89,153,187,266,268,311,326,351,442,461,562,626,647,658,689,719,743,757,864,936,974,986 +0403_00190 22,85,89,153,187,229,268,300,311,326,442,461,562,626,647,651,658,719,743,786,864,936,974,986 +0403_00191 20,153,207,278,291,300,325,326,390,442,448,507,508,538,576,620,626,665,727,774,775,842,898,918 +0403_00192 22,85,89,153,187,197,212,218,268,311,326,351,442,461,562,612,626,647,689,719,743,757,936,974 +0403_00193 85,89,147,153,261,284,311,326,351,442,461,539,562,582,617,626,689,690,719,743,851,936,974,1009 +0403_00194 15,26,31,89,139,153,180,212,263,280,326,413,414,461,549,557,578,624,626,635,671,711,719,765,783,855,877,921,936 +0403_00195 4,15,26,31,37,39,89,139,151,153,212,263,280,326,390,414,440,461,475,549,557,626,711,719,797,809,855,877,936 +0403_00196 22,85,89,153,180,187,268,311,326,351,442,461,562,626,647,658,689,719,743,757,864,936,974,986 +0403_00197 15,26,39,61,72,89,118,139,153,212,263,280,326,414,448,461,475,492,620,626,659,711,719,797,809,855,898,919,936 +0403_00198 15,26,31,39,89,126,139,153,212,263,280,301,326,390,414,461,475,549,557,626,711,719,797,806,809,855,877,936 +0403_00199 4,22,89,127,138,153,160,197,311,326,382,430,461,562,596,612,615,626,647,719,850,925,936,974 +0403_00200 20,138,153,232,324,387,508,575,700,727,777,833,919,948,982 +0403_00201 19,56,57,65,79,89,121,134,139,153,155,159,172,173,177,197,212,257,269,300,319,347,351,364,387,401,405,422,436,442,461,481,486,492,508,524,525,555,558,566,580,588,625,626,629,653,678,690,692,719,728,755,763,783,860,874,887,935,936,954,960,968,974,975,980,990,997 +0403_00202 20,94,128,153,270,272,480,508,516,626,641,724,727,762,871,927,948,960 +0403_00203 10,15,20,39,89,94,134,199,201,217,245,264,331,411,462,506,508,540,553,560,617,626,662,677,707,712,727,981,1022 +0403_00204 15,20,89,94,106,134,163,201,245,264,474,508,527,554,584,590,626,662,677,727,772,1022 +0403_00205 15,20,80,89,94,134,199,201,245,264,411,429,508,554,626,662,677,727,772,842,954,1022 +0403_00206 15,20,33,35,89,94,134,201,245,248,264,422,508,554,626,645,662,677,727,737,772,1022 +0403_00207 5,15,23,30,89,158,314,461,577,579,626,647,711,719,782,836,887,918,936,959,993 +0403_00208 22,85,89,153,187,268,311,326,351,442,461,626,647,719,743,935,936,974,986 +0403_00209 15,30,39,89,208,325,393,461,577,602,626,647,685,711,719,765,782,791,809,936,986 +0403_00210 153,204,207,323,326,367,390,576,626,701 +0403_00211 49,153,207,300,323,326,390,576,626,701,758,775,808 +0403_00212 15,30,89,180,272,325,355,413,448,461,462,577,626,647,711,719,782,858,870,936,986 +0403_00213 15,30,39,89,95,208,393,439,461,577,602,612,626,647,685,711,719,765,782,809,936 +0403_00214 15,18,30,39,89,142,325,374,393,461,577,602,626,647,685,711,719,782,809,936,986 +0403_00215 20,47,51,67,71,94,134,169,213,226,265,353,454,456,481,508,515,519,550,626,635,640,727,887,897,954,968,998 +0403_00216 2,3,17,20,94,95,134,169,227,295,298,449,456,458,481,508,515,560,626,640,676,716,727,887,897,968 +0403_00217 20,77,94,107,141,153,207,217,225,231,409,424,436,458,481,508,545,626,727,771,776,778,789,913,929 +0403_00218 20,80,94,107,134,141,207,270,342,350,458,459,481,484,508,550,562,620,626,627,640,647,676,727,733,947,968 +0403_00219 20,59,65,86,94,129,134,146,169,236,260,347,447,456,496,508,550,609,626,635,704,727,787,812,887,897,947,968,972 +0403_00220 20,59,86,94,109,134,146,169,236,260,347,353,384,454,456,487,508,515,550,568,602,609,619,626,635,727,741,781,787,849,897,898,968,972,976 +0403_00221 20,94,134,153,207,213,277,390,480,508,511,626,661,727,802,948 +0403_00222 20,94,134,153,207,390,480,508,511,626,721,727,802,807,948,984 +0403_00223 20,94,107,153,207,254,321,339,390,398,508,626,694,727,948,994 +0403_00224 20,59,94,107,153,207,256,326,508,576,616,626,727,802,865,948 +0403_00225 48,52,89,118,134,153,207,210,242,245,257,259,326,346,390,461,508,534,576,582,590,606,626,667,676,719,906,936,978 +0403_00226 20,70,85,89,140,153,263,297,311,326,351,442,457,461,474,492,508,510,516,527,548,626,627,643,717,719,727,743,762,790,900,936,948,960,974 +0403_00227 20,77,94,153,281,480,481,508,530,613,626,727,752,913 +0403_00228 15,20,77,89,94,153,160,202,364,454,481,508,626,677,727,742,772,819,822,846,862,863,934,993 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15,57,89,109,127,128,134,139,153,173,185,220,245,266,283,301,303,314,340,347,379,413,442,461,477,506,508,524,533,555,569,575,582,588,626,638,649,662,671,675,687,692,743,763,806,814,816,824,874,918,932,936,948,954,964,968,974,980 +0403_00259 20,94,153,391,480,497,508,530,556,626,727,752,778,803,918,976 +0403_00260 7,27,70,85,89,93,153,200,202,216,260,292,297,300,311,326,347,351,442,454,461,467,493,554,557,562,590,602,621,626,689,711,719,743,835,889,935,936,956,974,986 +0403_00261 26,85,89,139,153,181,200,216,229,232,260,269,300,311,323,326,343,347,399,442,452,461,467,469,493,557,562,590,621,625,626,646,657,698,703,711,719,743,829,846,855,878,936,974 +0403_00262 85,89,96,103,125,132,134,139,153,159,164,197,212,223,245,307,311,319,326,337,351,368,387,388,390,401,405,422,442,461,506,508,524,582,585,626,631,645,662,696,710,719,727,731,743,783,848,867,936,968,974,981,990,1007 +0403_00263 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22,46,54,60,85,87,89,153,177,187,209,229,235,266,279,282,300,311,326,347,351,410,434,442,450,461,471,555,562,626,647,658,719,729,732,743,864,884,936,974,986,994 +0403_00270 15,20,60,85,87,89,143,153,191,201,207,311,323,326,344,347,351,390,402,410,417,442,455,461,463,500,507,508,523,538,544,562,576,605,626,665,688,689,701,719,727,743,802,863,898,905,936,974,996 +0403_00271 18,20,94,128,137,153,159,270,366,391,439,480,497,501,508,516,530,556,584,626,727,734,752,778,803,871,918,927,976,1007 +0403_00272 26,44,66,82,85,89,94,129,139,153,158,162,177,182,183,220,229,243,279,300,311,313,326,328,343,347,351,385,392,435,442,443,451,461,464,471,486,496,499,547,555,557,562,587,626,642,666,719,743,753,829,861,868,908,936,974,994,1015 +0403_00273 20,21,94,153,237,417,466,478,480,508,530,626,727,752,762,948 +0403_00274 7,22,60,64,85,87,89,133,140,153,176,187,198,260,311,326,347,351,402,410,442,461,467,471,498,523,554,562,626,647,651,658,689,702,719,727,743,755,789,835,888,936,962,974,986,994 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1,26,39,46,54,60,63,85,87,89,94,139,153,161,162,174,177,183,209,229,278,279,282,287,300,311,313,326,347,351,385,410,434,442,450,461,464,471,486,496,499,523,551,555,557,562,626,654,719,729,732,743,753,829,852,868,936,974,994,1015 +0403_00283 20,44,57,67,71,72,75,77,89,123,132,134,137,139,145,153,159,168,173,177,197,209,212,235,245,257,269,276,297,300,304,315,317,319,341,347,351,359,364,387,401,405,406,422,432,436,442,443,461,475,479,481,486,487,492,508,524,528,544,550,555,582,603,612,614,626,627,631,662,669,692,699,704,719,721,727,745,763,783,787,795,804,810,836,843,860,866,871,874,881,897,898,899,900,918,936,954,968,974,980,997,1005 +0403_00284 19,56,57,65,76,89,109,134,139,153,155,159,172,173,177,197,212,266,319,347,351,387,401,405,422,436,442,461,481,486,508,524,525,555,558,566,580,588,625,626,629,653,678,690,692,719,728,743,755,763,783,874,887,935,936,954,960,968,974,975,980,990,997 +0403_00285 20,94,134,153,158,271,326,401,420,456,461,508,529,552,555,568,584,626,629,712,727,748,833,968,1002 +0403_00286 15,19,56,57,65,79,89,121,127,128,134,139,153,172,173,269,283,300,314,319,347,364,405,413,422,436,442,461,475,480,481,486,492,508,524,525,555,558,566,580,588,625,626,629,678,687,690,692,717,728,755,763,781,783,794,814,824,860,887,932,936,954,960,964,968,974,975,980,1021 +0403_00287 15,50,57,64,67,70,89,109,120,127,128,129,131,132,134,139,153,163,168,173,245,266,283,309,314,319,337,347,405,413,422,442,461,481,486,506,508,524,555,582,588,615,626,631,662,669,687,692,743,763,783,791,792,814,816,824,853,860,868,887,889,932,936,954,964,968,974,980 +0403_00288 34,85,89,114,153,200,229,254,300,311,323,326,347,361,442,461,493,549,562,626,673,703,719,743,916,936,948,974 +0403_00289 13,20,94,144,153,216,240,305,357,373,413,508,626,727,948,977,994 +0403_00290 20,94,107,153,206,207,254,326,445,508,576,626,671,727,744,832,948,994 +0403_00291 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1,20,31,68,94,96,121,128,134,153,181,211,213,256,270,283,353,359,374,480,487,500,508,516,535,550,576,626,640,675,724,727,871,927,968 +0403_00436 20,49,94,153,207,296,353,508,511,591,626,719,727,802,885,941,948,974 +0403_00437 12,20,94,96,134,153,248,272,334,372,383,389,479,480,487,503,508,516,522,550,603,626,654,662,684,692,714,727,762,778,786,797,812,893,896,953,968 +0403_00438 59,86,96,134,146,163,166,236,247,272,285,298,347,383,389,479,487,503,508,550,573,592,607,609,626,654,662,678,714,762,786,797,802,896,968,972,984 +0403_00439 12,20,49,94,134,141,153,178,270,281,305,457,480,508,530,550,620,626,640,676,727,733,752,786,872,947,968,970 +0403_00440 19,20,58,64,94,96,107,134,141,153,207,214,269,272,372,383,389,407,479,481,487,503,508,550,603,615,626,654,662,714,727,762,776,778,786,789,797,812,893,896,968,989 +0403_00441 20,35,64,94,96,107,134,153,155,196,205,207,272,372,383,389,390,407,479,487,503,508,531,550,582,603,626,654,662,714,727,762,778,786,797,812,893,896,968,985,989 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4,36,134,201,226,278,347,349,353,437,508,515,549,550,626,640,666,685,688,705,712,731,778,825,850,858,931,948,968,990,999 +0403_00449 4,20,94,112,134,151,153,203,228,255,270,278,281,334,347,432,480,508,515,522,549,550,626,705,706,709,721,727,738,778,843,948,968 +0403_00450 67,134,245,250,266,311,317,377,404,405,422,479,508,515,517,524,585,603,614,662,681,686,738,754,787,852,923,935,948,968,984,999,1010 +0403_00451 17,25,134,146,172,192,220,236,280,343,380,508,522,532,542,550,609,626,686,948,968,971 +0403_00452 19,36,56,57,65,89,105,119,131,134,139,153,155,159,172,173,177,197,207,211,212,219,220,240,245,253,257,262,269,292,300,319,324,347,351,364,367,387,390,394,399,400,401,403,405,411,422,423,436,442,461,467,475,481,486,489,492,506,508,515,522,524,525,532,538,555,558,560,563,566,580,582,585,596,603,607,615,616,622,625,626,629,647,653,655,658,662,668,678,690,691,692,701,710,719,728,746,755,758,763,775,783,841,860,874,887,900,919,934,935,936,948,954,960,968,974,975,980,990,997,1006,1018,1024 +0403_00453 20,39,49,56,61,94,107,153,207,255,500,508,516,527,555,626,647,655,687,727,739,762,797,802,948,960 +0403_00454 7,20,37,89,94,119,134,149,195,204,220,227,247,260,300,320,343,347,461,493,508,522,533,542,550,557,562,626,677,686,719,727,779,799,812,865,876,927,936,948,968,974 +0403_00455 20,62,94,96,128,134,145,153,163,270,366,421,439,480,487,501,508,516,522,550,551,588,626,666,702,727,782,807,871,887,901,927,968 +0403_00456 20,62,96,134,145,153,270,347,349,421,487,508,544,550,588,629,648,695,725,727,762,864,886,915,948,964,968,989 +0403_00457 3,15,17,40,73,89,129,134,182,214,226,228,231,259,288,337,353,369,371,381,394,413,415,444,461,476,494,503,511,515,534,540,550,552,564,588,594,626,640,676,750,759,888,904,936,947,951,968,1019 +0403_00458 20,22,31,68,94,96,121,128,134,153,182,211,220,256,270,359,367,374,431,480,487,500,508,516,550,626,644,727,748,847,871,906,913,927,948,968 +0403_00459 19,56,65,89,126,134,139,155,159,172,212,260,319,367,382,401,405,422,436,461,481,486,524,525,558,566,580,625,626,629,647,653,678,690,719,728,755,783,878,887,936,948,960,968,974,975,989,990,998 +0403_00460 77,96,134,145,153,167,207,286,364,390,421,481,487,522,550,601,626,647,755,787,849,968,987,991 +0403_00461 25,70,85,89,93,96,134,153,181,197,200,216,220,300,311,326,347,351,408,420,433,442,448,461,487,493,533,550,557,562,602,605,626,689,696,705,719,742,743,765,936,945,956,968,974 +0403_00462 29,134,153,255,268,270,312,326,347,420,455,487,515,550,586,588,626,640,676,781,792,858,968 +0403_00463 20,68,94,134,170,181,226,260,300,311,347,353,421,440,456,490,496,505,508,515,549,550,626,640,727,742,778,806,812,928,948,968 +0403_00464 96,134,283,353,381,487,550,591,626,640,675,968 +0403_00465 59,65,86,119,134,146,220,236,260,343,347,447,508,522,542,550,609,626,671,686,787,812,887,948,968,972 +0403_00466 4,35,50,63,67,85,89,94,127,132,134,137,139,145,153,159,175,197,209,212,304,311,316,319,326,351,352,387,390,401,405,422,442,461,524,576,626,631,675,686,710,719,743,772,783,801,804,814,924,936,948,968,974,982 +0403_00467 15,35,44,134,153,189,190,237,245,315,347,390,405,443,452,479,508,516,529,582,662,805,870,925,968,1012,1019,1022 +0403_00468 29,84,134,189,201,372,390,427,452,479,515,522,539,550,566,626,640,662,676,678,705,797,849,927,947,968 +0403_00469 20,94,96,134,153,248,272,353,372,383,389,479,487,492,503,508,516,517,522,550,591,603,626,632,654,662,684,714,719,727,762,778,780,786,797,812,893,896,968 +0403_00470 20,75,94,96,134,153,283,353,354,457,480,487,497,508,519,530,533,550,626,640,675,696,719,727,752,786,919,935,945,968,1010 +0403_00471 6,20,73,94,101,134,241,283,353,456,487,508,550,626,640,699,708,727,781,919,968 +0403_00472 20,29,50,104,134,153,155,257,270,272,354,360,372,383,425,479,508,515,516,522,541,550,595,615,626,633,640,654,662,676,727,762,778,786,797,812,813,833,843,849,893,896,940,947,948,960,968,974 +0403_00473 13,15,20,56,62,77,89,94,96,107,134,145,153,175,178,190,207,225,231,237,267,270,284,307,367,371,384,389,397,415,421,424,429,436,458,469,477,481,487,504,508,516,523,524,540,550,582,588,606,621,626,645,655,677,727,772,776,778,786,807,814,826,827,851,868,913,935,968,984 +0403_00474 20,49,94,153,207,231,261,480,508,530,626,727,752,802,803,813,948,992 +0403_00475 3,20,27,69,134,146,153,191,197,236,249,259,274,341,363,369,400,405,424,428,430,454,469,481,485,488,508,530,570,593,608,614,615,619,651,756,773,780,799,808,812,840,874,883,898,899,915,943,968,983,985,1017 +0403_00476 20,56,62,94,96,107,134,145,153,207,230,270,421,487,508,516,550,558,588,626,647,655,727,731,739,741,762,797,820,948,950,960,968,978,989,992 +0403_00477 20,64,94,96,107,134,153,167,207,272,310,333,347,372,375,383,389,407,479,487,503,508,516,550,602,603,626,654,662,673,714,727,739,762,778,786,797,812,893,896,948,960,968,989,1018 +0403_00478 20,47,51,64,94,96,107,134,153,207,272,292,303,372,383,389,398,407,479,487,503,508,516,521,550,603,626,654,662,714,727,739,762,778,786,797,812,827,893,896,927,948,960,968,989 +0403_00479 20,47,63,94,96,134,177,183,200,219,370,405,456,476,487,494,508,550,577,606,613,625,626,702,727,753,824,831,841,876,935,962,968,1012 +0403_00480 19,20,24,34,56,57,65,80,86,89,134,139,144,153,155,159,167,172,173,204,207,212,262,269,270,287,298,300,310,313,319,335,347,349,353,360,363,364,365,366,369,384,387,390,401,402,405,415,422,428,434,436,437,442,459,461,467,475,481,486,492,493,499,508,516,524,525,529,530,533,535,548,552,554,555,558,566,580,588,599,603,625,626,629,653,660,663,669,678,690,692,719,720,726,727,728,749,751,755,761,762,763,766,783,831,850,860,887,889,900,912,914,915,917,925,929,936,948,954,960,963,968,974,975,977,980,990 +0403_00481 34,35,75,134,144,151,153,170,196,207,226,227,251,279,326,350,353,373,390,403,420,515,516,544,550,605,626,640,647,677,689,714,719,771,772,867,906,948,963,968,977 +0403_00482 5,20,29,74,109,134,149,260,347,476,487,508,515,520,533,550,586,626,640,662,676,727,762,781,792,813,844,886,948,961,968 +0403_00483 20,94,96,99,134,153,158,272,372,383,389,457,479,480,487,503,508,522,530,550,603,626,654,662,714,727,752,762,777,778,786,797,812,813,881,893,896,940,968 +0403_00484 20,21,91,93,94,107,134,139,141,147,148,153,163,207,226,227,230,262,270,281,304,347,353,369,371,381,390,430,456,473,476,497,508,515,550,551,598,601,626,640,712,717,727,735,737,808,825,828,850,852,968,976,977,989,1006 +0403_00485 20,29,37,68,134,206,298,330,353,458,508,515,550,618,626,640,676,707,713,727,762,806,947,948,955,968 +0403_00486 36,96,134,145,278,349,421,487,491,508,550,579,825,829,850,964,968 +0403_00487 62,96,134,145,153,270,303,326,347,420,421,487,550,588,626,650,968 +0403_00488 20,28,83,94,96,107,134,153,207,244,248,272,366,370,372,383,389,472,479,487,503,508,516,522,550,603,624,626,631,654,657,662,684,686,714,727,739,762,778,786,797,802,812,881,893,896,948,968,978 +0403_00489 1,20,31,68,96,134,181,211,283,341,353,432,481,487,508,550,626,640,675,727,787,846,968 +0403_00490 2,20,94,134,169,212,220,226,233,353,367,454,456,508,515,550,578,590,626,635,640,727,732,758,897,948,968,998 +0403_00491 15,17,39,40,73,89,129,134,182,226,228,231,252,331,337,353,365,367,369,381,415,444,461,465,476,503,511,515,534,540,550,552,564,594,626,640,667,676,719,726,728,750,759,888,936,947,951,968,1019 +0403_00492 20,45,51,53,134,153,181,206,207,227,235,260,265,270,278,281,288,292,341,347,390,392,429,440,446,481,508,516,522,550,589,626,649,702,727,728,779,790,800,802,812,820,874,943,948,968,1019 +0403_00493 36,75,134,317,370,403,405,422,479,486,511,523,559,580,609,662,691,748,750,787,828,852,905,915,927,948,960,968,989,1006,1015 +0403_00494 18,20,62,94,128,137,153,159,270,283,332,366,439,480,497,501,508,516,530,584,626,727,734,778,826,871,927,948,994,1020 +0403_00495 20,94,96,134,141,145,177,188,304,421,469,487,491,508,510,550,551,626,720,727,741,825,829,850,911,968,1010 +0403_00496 20,94,96,134,141,145,177,188,304,421,469,487,491,508,510,550,551,626,720,727,741,825,829,850,911,968,1010 +0403_00497 20,64,96,134,141,153,207,256,269,272,287,341,372,383,389,407,479,481,487,503,508,530,550,601,603,615,654,662,714,727,762,776,778,786,797,812,893,896,947,968,989 +0403_00498 15,26,105,134,153,176,201,217,245,273,499,506,508,537,559,567,593,662,752,948,966,973,988,994 +0403_00499 77,96,134,142,153,272,356,372,383,389,458,465,479,481,487,503,522,550,603,654,662,714,762,778,786,797,812,813,893,896,913,940,968 +0403_00500 12,20,62,94,96,128,134,145,153,159,178,270,364,366,418,421,439,480,487,501,508,516,530,550,584,588,626,727,786,851,871,888,927,968,999,1015 +0403_00501 19,56,65,89,134,139,153,155,159,167,172,197,212,244,319,351,387,401,405,422,436,442,461,481,486,524,525,558,566,580,621,625,626,629,653,658,678,690,711,719,728,755,783,785,791,881,887,915,935,936,948,960,968,974,975,990,1015,1017 +0403_00502 49,117,134,144,153,178,270,281,335,533,550,620,626,632,640,655,670,676,721,733,786,844,847,947,948,968,970 +0403_00503 77,107,134,142,153,199,260,293,330,333,347,356,372,383,421,465,479,481,505,515,522,541,549,550,591,654,662,704,762,778,786,797,812,813,833,896,913,940,948,968 +0403_00504 20,68,94,134,137,182,211,220,322,328,367,456,487,508,535,550,565,626,640,698,702,727,781,849,928,934,948,968 +0403_00505 15,36,105,119,131,134,153,207,211,219,220,240,245,253,262,323,324,326,367,390,394,399,400,403,405,411,423,467,489,506,508,515,522,524,532,538,576,582,585,596,607,615,616,626,647,658,662,668,691,701,710,746,771,775,841,919,934,948,968,1003,1006,1018,1024 +0403_00506 1,20,94,96,128,134,141,145,153,215,270,276,304,398,416,421,469,480,487,491,508,515,516,550,551,555,626,727,741,825,829,850,871,911,927,968,988,1010 +0403_00507 20,24,48,134,153,176,201,222,270,285,297,305,360,374,444,445,481,508,516,550,553,585,605,617,635,652,670,716,727,844,852,862,873,887,897,903,948,968,987,994 +0403_00508 20,96,107,134,153,248,272,341,372,383,389,429,440,479,481,487,495,503,508,516,522,550,603,654,662,684,714,727,762,778,786,797,812,893,896,968 +0403_00509 29,36,134,278,349,405,437,487,508,515,550,586,592,626,640,676,781,792,801,825,829,850,887,968 +0403_00510 15,16,17,26,93,134,245,263,326,328,335,353,379,438,461,500,508,515,529,592,602,626,640,648,661,676,683,722,748,750,752,759,794,797,798,807,827,835,918,922,935,947,968,970,1006,1007 +0403_00511 12,20,53,69,134,153,166,220,223,249,259,265,270,279,317,360,363,384,405,420,422,423,475,479,486,516,555,565,575,593,623,636,661,662,710,746,787,800,813,821,835,869,909,912,915,937,948,968 +0403_00512 96,134,153,255,272,360,372,383,389,425,479,487,503,516,522,550,603,654,662,697,714,762,778,786,797,802,812,813,891,893,896,940,948,968,998,1000 +0403_00513 12,17,18,20,49,73,85,89,93,101,121,134,141,153,178,197,200,216,220,270,281,282,300,302,311,326,339,347,351,353,387,442,461,493,508,515,530,533,550,557,562,563,580,602,614,620,626,640,676,689,705,719,727,728,733,743,765,786,805,850,936,947,951,954,968,970,974,1020 +0403_00514 62,96,134,145,153,167,187,270,278,311,421,487,508,516,550,588,606,668,743,804,811,850,908,968,970,981 +0403_00515 14,20,94,96,134,136,153,272,372,383,389,479,480,487,503,508,522,530,550,603,605,626,654,662,666,714,727,752,762,778,786,797,812,813,893,896,914,940,968,976 +0403_00516 20,56,60,62,94,96,133,134,141,145,153,207,230,266,270,300,347,370,421,480,481,487,508,511,516,531,546,549,550,558,588,626,700,727,731,739,743,751,776,820,847,863,888,907,917,920,948,968,989 +0403_00517 4,20,21,33,80,94,134,153,165,185,191,204,220,223,227,247,294,332,360,405,421,438,455,457,461,480,487,488,493,506,508,513,518,519,529,530,591,593,594,615,626,638,660,662,681,685,689,727,752,756,786,802,835,846,849,855,880,901,915,936,948,968,976,978,991,993,994 +0403_00518 15,20,24,26,59,84,89,94,96,108,116,117,128,134,141,145,167,192,207,245,311,351,364,371,396,421,481,487,492,499,508,516,524,544,547,550,593,601,603,614,618,624,626,636,647,677,679,727,766,773,792,833,851,864,904,917,948,968,1007 +0403_00519 9,20,69,71,100,101,102,114,134,138,144,153,207,249,258,263,270,317,360,363,368,384,400,404,405,408,430,453,465,508,516,570,581,593,601,615,657,662,670,685,693,706,746,773,791,808,812,847,850,878,881,883,898,915,948,968,983,989,998,1012,1013 +0403_00520 134,205,220,226,353,369,381,406,476,515,542,550,626,640,654,686,802,811,948,968 +0403_00521 96,134,159,251,272,298,319,383,389,479,487,503,536,550,626,640,647,654,662,714,762,786,797,896,897,968 +0403_00522 20,94,96,107,132,134,145,153,167,207,248,254,419,421,455,487,508,512,550,601,626,628,647,727,887,948,968,994,1000 +0403_00523 4,134,141,151,194,207,217,229,259,260,273,326,347,390,421,436,481,505,515,549,550,556,606,626,657,705,709,778,802,812,853,869,948,968,985 +0403_00524 105,134,153,182,220,283,328,353,367,487,546,550,565,626,640,781,909,934,948,968 +0403_00525 20,62,94,96,134,136,145,153,178,270,274,354,421,480,487,508,530,550,588,626,666,727,752,778,786,819,851,968,976,977 +0403_00526 20,88,94,153,326,391,411,480,497,508,530,556,626,662,666,727,752,778,803,918,942,976 +0403_00527 4,15,20,68,71,89,110,115,124,134,138,146,153,154,172,175,190,236,237,268,269,270,289,347,371,374,407,430,481,500,508,515,516,520,524,532,549,550,558,609,622,691,694,700,705,709,727,757,772,778,863,874,930,938,948,964,968,976,994,1004 +0403_00528 1,20,134,139,153,231,251,270,281,291,300,347,458,508,522,549,550,620,626,640,676,702,727,733,927,947,948,968,970 +0403_00529 15,20,89,90,94,117,153,158,229,252,480,497,508,530,547,626,706,724,727,737,752,772,773,778,803,870,951,972,976,1008,1010 +0403_00530 134,223,283,353,405,474,487,500,503,514,550,561,566,577,580,585,589,605,626,640,701,725,738,781,847,867,935,968 +0403_00531 39,96,134,188,272,278,282,349,383,389,402,479,487,503,508,550,654,662,714,762,786,797,798,814,824,850,896,909,968,980 +0403_00532 20,104,107,134,153,155,199,257,260,270,272,330,333,347,360,372,383,421,425,479,505,508,515,516,522,541,549,550,591,595,633,654,662,704,727,762,778,786,797,812,813,833,843,896,940,948,960,968 +0403_00533 20,69,101,102,103,114,134,138,144,153,158,207,249,263,270,353,360,363,372,373,384,404,453,461,465,476,497,508,514,516,552,570,581,593,629,657,662,670,685,706,713,746,748,809,837,847,850,881,915,948,968,983,984,989,998,1012 +0403_00534 17,62,134,260,266,347,425,505,515,549,590,626,640,676,699,778,813,948,950,968 +0403_00535 20,62,94,153,283,391,469,480,497,508,530,556,626,727,752,755,778,803,826,948,976,994 +0403_00536 17,26,72,122,134,160,212,226,304,405,515,550,620,626,640,676,698,712,733,741,763,787,825,850,907,946,947,968 +0403_00537 4,20,134,151,163,201,226,300,347,353,481,484,486,508,515,549,550,626,635,640,666,705,727,778,800,840,858,873,881,897,948,968,1004,1023 +0403_00538 20,62,94,107,153,196,207,225,231,269,283,329,390,411,454,508,531,556,626,707,727,755,778,826,948,994,1022 +0403_00539 96,134,153,272,326,342,372,383,389,408,479,487,503,522,550,603,626,654,662,666,675,714,762,778,786,797,812,813,853,893,896,940,968 +0403_00540 4,15,35,44,73,89,126,128,129,134,153,154,170,173,192,197,200,206,210,215,220,226,245,260,264,277,282,303,311,316,320,326,327,330,334,346,347,353,362,369,400,405,423,435,444,461,467,477,486,504,508,515,534,540,549,550,562,575,608,618,624,626,628,636,640,651,656,657,661,683,701,705,709,719,727,734,754,760,770,778,787,791,793,796,804,863,883,904,936,939,948,962,968,974,1023 +0403_00541 71,96,134,153,272,278,325,372,383,389,456,479,487,503,508,550,603,654,662,714,762,774,777,778,786,791,797,812,850,868,869,893,896,968,997 +0403_00542 134,138,220,226,304,325,344,353,417,453,474,508,515,542,550,556,626,640,654,657,686,697,745,802,819,937,948,968,989 +0403_00543 15,20,63,68,71,94,96,126,134,155,276,298,315,322,328,403,420,456,487,508,550,569,577,606,616,626,640,725,727,739,778,928,935,968 +0403_00544 20,62,94,107,153,207,231,252,344,445,476,507,508,626,677,727,832,948,994 +0403_00545 2,19,96,134,153,272,323,372,383,389,420,479,487,503,541,550,556,603,654,662,714,729,742,762,770,778,786,797,812,835,893,896,909,942,968 +0403_00546 7,17,20,62,74,95,133,134,146,153,172,198,220,226,227,236,270,343,360,430,461,498,508,516,522,532,539,542,550,551,553,643,686,727,751,772,778,826,869,879,948,968,994 +0403_00547 84,89,96,106,134,159,175,215,234,245,260,273,311,373,487,503,506,508,550,638,662,786,796,797,804,836,908,948,968 +0403_00548 20,45,62,85,94,96,134,145,153,178,199,270,312,354,421,480,487,497,508,530,550,588,626,727,752,778,786,803,851,968,976,977 +0403_00549 20,56,62,69,94,105,107,112,128,129,141,153,207,217,231,242,257,270,274,279,283,334,342,354,363,365,366,474,480,481,494,508,516,530,556,583,626,674,680,692,727,736,739,755,757,776,778,786,789,812,824,826,829,871,915,917,923,927,947,948,994 +0403_00550 20,134,151,153,176,201,219,347,394,481,505,508,544,550,617,635,663,665,699,716,727,736,862,878,887,897,945,948,968,994 +0403_00551 20,51,53,62,68,88,104,134,136,152,153,172,181,206,207,227,230,235,265,278,292,346,347,365,366,390,392,458,508,515,516,530,550,586,597,614,626,649,657,663,683,705,709,727,750,757,762,774,779,790,800,802,813,829,887,915,948,968,994,1019 +0403_00552 20,62,63,67,69,71,72,91,94,96,107,114,134,153,160,168,207,241,242,243,270,272,281,299,322,330,335,336,405,413,434,467,470,487,503,508,524,530,540,543,548,550,603,626,652,654,662,670,672,714,727,746,759,778,794,802,826,830,872,877,882,885,910,936,948,963,968,994,1016 +0403_00553 15,20,89,90,137,153,252,339,341,440,463,481,497,508,530,547,569,659,662,664,727,737,772,773,778,820,940,951,998,1008 +0403_00554 20,22,94,96,107,134,145,153,167,207,263,298,365,369,378,390,421,434,487,508,515,516,517,550,555,626,647,649,727,777,781,802,848,897,898,903,948,962,968,1006,1011 +0403_00555 1,15,26,29,39,60,68,85,89,92,116,134,171,201,222,251,257,276,285,294,315,325,398,415,467,482,494,499,515,550,557,566,591,621,626,634,640,648,676,727,733,748,769,772,811,828,830,879,908,936,939,947,948,963,964,968,979,993,1022 +0403_00556 20,62,94,153,283,391,480,497,508,530,556,626,727,752,755,778,781,803,826,918,948,976,994 +0403_00557 18,20,62,94,128,137,153,159,270,283,366,439,480,497,501,508,516,530,556,584,626,727,734,755,778,781,826,871,918,927,948,994,1007 +0403_00558 96,112,134,189,205,223,390,427,452,479,487,503,550,566,662,678,705,719,786,797,968 +0403_00559 14,20,27,60,134,153,188,231,317,370,405,415,422,443,463,479,486,510,511,516,542,580,640,662,663,691,698,705,750,757,762,764,787,820,828,850,905,935,948,960,968,971,989,1001,1006 +0403_00560 44,48,74,105,134,220,317,366,367,405,406,408,422,479,515,532,596,599,662,686,744,787,795,797,948,968,1018 +0403_00561 20,62,94,153,283,391,480,497,508,530,556,626,727,752,755,778,781,803,826,918,948,976,994 +0403_00562 20,64,96,134,141,153,168,189,200,207,269,272,347,372,383,384,389,407,408,442,479,481,487,503,505,508,544,550,603,615,654,662,663,714,727,762,776,778,786,797,812,863,893,896,931,948,968,989,994 +0403_00563 20,88,94,153,326,391,411,480,497,508,530,556,626,662,666,727,752,778,803,918,942,976 +0403_00564 20,96,134,153,248,251,272,291,300,347,372,383,389,437,479,487,503,508,516,522,549,550,603,640,654,662,684,714,727,755,762,778,786,797,812,893,896,906,948,968 +0403_00565 15,20,21,25,26,36,61,72,85,89,117,129,134,139,141,148,153,208,216,222,245,255,302,305,313,315,326,351,357,358,399,401,408,449,458,472,499,508,513,566,603,626,627,648,649,681,713,727,733,749,751,755,768,772,782,801,836,852,855,862,898,926,948,968,973,1019,1022 +0403_00566 15,29,33,83,114,126,134,204,245,256,260,272,290,335,347,364,461,481,505,508,515,532,548,549,550,626,640,654,666,676,694,717,756,759,778,782,801,812,827,917,925,927,936,947,948,950,958,968,980,1006 +0403_00567 20,62,124,128,138,140,153,171,207,224,272,283,306,319,347,358,370,387,434,437,497,508,511,526,530,556,575,627,640,700,727,733,748,755,778,781,826,827,833,918,919,948,994 +0403_00568 5,15,20,26,35,49,60,64,76,85,87,89,94,118,153,163,180,182,207,222,228,231,252,261,271,281,285,290,316,326,351,401,408,413,424,437,459,480,499,508,530,551,552,602,609,626,668,690,710,726,727,738,752,753,758,759,772,782,802,818,850,860,936,948,949,962,964,976,999,1009 +0403_00569 15,20,25,26,72,85,89,95,102,134,141,148,153,155,205,211,212,222,233,245,255,305,315,326,351,357,358,394,399,408,413,469,499,508,513,517,527,566,603,610,626,701,704,727,744,755,766,768,772,774,783,801,819,822,836,847,855,898,926,936,948,968,988,1009,1011,1019,1022 +0403_00570 25,96,134,136,139,145,146,172,188,202,236,245,257,305,381,421,461,467,485,487,508,516,530,545,550,560,577,578,595,609,626,736,749,781,802,824,873,907,908,924,935,968,971,991,1015 +0403_00571 20,62,134,138,151,153,219,229,245,265,347,394,430,473,508,544,550,592,620,626,635,640,665,676,727,733,879,897,947,948,966,968,994 +0403_00572 20,39,96,134,153,248,272,343,347,372,383,387,389,437,449,479,487,503,505,508,516,522,544,550,566,603,640,654,662,663,684,714,727,762,778,786,797,812,893,896,906,948,968,994 +0403_00573 15,20,89,108,134,144,151,153,154,160,171,190,207,230,240,254,263,291,347,365,433,434,445,460,461,474,481,492,505,508,510,516,540,544,663,687,714,727,741,761,762,767,781,802,807,878,896,914,948,958,960,968,994,1012 +0403_00574 4,5,15,20,26,45,60,71,76,80,85,87,89,92,99,146,153,159,163,207,215,222,223,231,236,243,252,270,285,290,314,316,360,366,398,401,413,424,426,437,459,479,491,497,499,503,508,516,524,530,551,580,594,602,609,614,626,668,690,697,726,727,738,758,759,772,801,802,808,818,837,850,860,909,936,948,964,970,976 +0403_00575 15,20,25,26,49,72,85,87,89,97,119,134,141,148,153,211,222,233,245,255,258,280,285,315,326,351,357,371,393,399,413,467,469,499,506,508,513,517,557,560,566,580,603,610,626,704,727,736,755,766,768,772,774,819,821,822,836,866,898,936,948,950,964,968,977,1009,1019,1022 +0403_00576 15,20,44,56,58,81,89,115,134,160,220,245,270,274,302,364,454,473,508,512,540,649,660,666,708,762,871,934,948,968,977 +0403_00577 20,24,49,94,107,134,139,153,197,207,263,270,281,308,350,378,508,517,550,558,588,611,626,647,651,727,744,790,802,948,968,989 +0403_00578 15,20,25,26,36,72,85,89,102,129,134,141,146,148,153,182,205,211,222,233,245,255,305,315,347,350,351,357,358,372,399,408,413,421,469,499,508,513,517,523,527,544,566,603,610,626,681,704,727,730,746,755,762,766,768,772,774,782,790,801,810,819,822,836,852,855,862,886,936,948,968,975,989,1009,1019,1022 +0403_00579 15,26,29,52,60,62,72,96,107,134,153,160,180,190,222,237,241,245,270,272,281,322,335,336,340,365,405,409,421,451,459,470,487,508,524,540,543,548,550,585,603,652,654,658,662,666,687,713,714,718,746,759,772,778,786,794,826,827,855,874,885,889,936,940,948,955,958,963,968,985,994,1016 +0403_00580 15,20,25,26,36,61,72,82,85,89,129,134,139,141,148,153,222,245,250,255,291,305,311,315,316,326,343,351,357,358,399,408,446,452,499,508,513,566,595,603,626,681,727,755,768,772,801,836,852,855,862,875,888,898,900,926,944,948,968,969,978,1019,1022 +0403_00581 20,62,94,153,165,187,207,231,254,261,416,480,508,526,530,589,626,727,752,778,809,826,866,876,948,972,977,994,1017 +0403_00582 4,134,148,201,226,304,315,347,353,362,366,515,516,538,549,550,626,640,666,669,705,712,735,778,825,850,858,931,948,968,970,990,999 +0403_00583 20,62,94,153,283,391,480,497,508,530,556,626,662,727,752,755,778,781,803,826,918,948,976,994 +0403_00584 20,62,94,153,283,391,480,497,508,530,556,626,662,727,752,755,778,781,803,826,918,948,976,994 diff --git a/processed_data/0403/0403_fingerprints_maccs_canonical_success.tsv b/processed_data/0403/0403_fingerprints_maccs_canonical_success.tsv new file mode 100644 index 000000000..04aff507c --- /dev/null +++ b/processed_data/0403/0403_fingerprints_maccs_canonical_success.tsv @@ -0,0 +1,585 @@ +id bits.on +0403_00001 29,43,48,69,72,89,102,106,112,124,126,127,130,131,136,139,140,143,146,148,150,152,157,159,163,164,165 +0403_00002 29,43,48,53,54,57,69,72,83,89,90,91,96,102,104,106,109,112,123,124,126,127,128,130,131,132,136,137,138,139,140,143,146,148,150,152,153,155,157,159,164,165 +0403_00003 90,91,104,123,131,132,136,139,140,146,154,155,157,159,164 +0403_00004 53,54,66,72,89,90,91,104,112,123,131,132,136,139,140,146,152,154,155,157,159,164 +0403_00005 53,54,72,89,90,91,104,123,131,132,136,139,140,146,152,154,155,157,159,164 +0403_00006 50,76,90,91,99,104,123,131,132,136,139,140,146,154,155,157,159,164 +0403_00007 50,76,90,91,99,104,123,131,132,136,139,140,146,154,155,157,159,164 +0403_00008 29,38,43,48,49,53,54,57,62,65,69,72,75,77,79,80,83,84,85,89,90,91,92,95,96,97,98,102,105,106,109,110,112,117,120,121,122,123,124,125,126,127,130,131,132,133,135,136,137,138,139,140,142,143,145,146,148,150,151,152,153,154,155,156,157,158,159,161,162,163,164,165 +0403_00009 29,43,48,53,54,69,72,89,90,91,102,104,106,109,112,123,124,126,130,131,132,136,139,140,146,148,152,153,154,155,157,159,164 +0403_00010 29,37,38,43,48,53,54,57,62,65,69,72,75,77,80,83,84,85,89,90,91,92,95,96,97,98,102,106,109,110,112,113,117,120,121,122,124,126,127,130,131,132,133,135,136,137,139,140,142,143,144,146,148,150,151,152,153,154,155,156,157,158,159,161,162,163,164,165 +0403_00011 29,37,38,43,48,53,54,57,62,65,69,72,75,77,80,83,84,85,89,90,91,92,95,96,97,98,102,106,109,110,112,113,117,120,121,122,124,126,127,130,131,132,133,135,136,137,139,140,142,143,144,146,148,150,151,152,153,154,155,156,157,158,159,161,162,163,164,165 +0403_00012 29,43,48,53,69,72,82,89,90,91,102,106,109,112,123,124,126,130,131,132,136,139,140,146,148,152,153,154,155,157,159,164 +0403_00013 29,34,43,48,69,72,76,99,102,106,112,123,124,126,130,131,136,139,140,146,148,152,154,157,159,164 +0403_00014 29,43,48,54,69,72,89,90,102,104,106,109,112,123,124,126,130,131,132,136,139,140,146,148,152,153,154,155,157,159,164 +0403_00015 29,37,38,43,48,53,54,57,62,65,69,72,75,77,79,80,83,85,89,90,91,92,95,96,97,98,102,105,106,109,110,112,113,117,120,121,122,124,126,127,130,131,132,133,136,137,139,140,142,143,146,148,150,151,152,153,154,155,156,157,158,159,161,162,163,164,165 +0403_00016 29,43,48,54,69,72,89,90,91,102,104,106,109,112,124,126,128,130,131,132,136,138,139,140,146,148,152,153,154,155,157,159,164 +0403_00017 29,37,43,48,53,54,57,62,65,69,72,75,77,80,83,85,89,90,91,92,95,96,97,98,102,106,109,110,112,113,117,120,121,122,124,126,127,130,131,132,133,136,137,139,140,142,143,144,146,148,150,151,152,153,154,155,156,157,158,159,161,162,163,164,165 +0403_00018 29,38,43,48,57,62,65,69,72,75,77,79,80,83,84,85,89,90,91,92,95,96,97,98,102,105,106,109,110,112,117,120,121,122,124,126,127,130,131,132,133,135,136,137,139,140,142,143,146,148,150,151,152,153,155,156,157,158,159,161,162,163,164,165 +0403_00019 53,54,72,89,90,104,123,131,132,136,139,140,146,152,154,155,157,159,164 +0403_00020 53,54,72,89,90,104,123,131,132,136,139,140,146,152,154,155,157,159,164 +0403_00021 53,54,72,89,90,104,123,131,132,136,139,140,146,152,154,155,157,159,164 +0403_00022 29,37,48,53,54,57,62,65,69,72,75,77,80,83,85,89,90,91,92,95,96,97,98,102,106,109,110,112,113,117,120,121,122,123,124,126,127,130,131,132,133,136,137,139,140,142,143,144,145,146,148,150,151,152,153,154,155,156,157,158,159,161,162,163,164,165 +0403_00023 29,43,48,54,69,84,89,90,95,102,104,106,109,111,112,123,124,126,130,131,136,139,140,146,148,151,153,154,155,156,157,158,159,161,164 +0403_00024 29,43,48,54,69,84,89,90,95,102,104,106,109,111,112,123,124,126,130,131,136,139,140,146,148,151,153,154,155,156,157,158,159,161,164 +0403_00025 29,43,48,53,54,69,72,82,89,90,91,102,104,106,109,112,124,126,130,131,132,136,138,139,140,146,148,152,153,154,155,157,159,164 +0403_00026 29,43,48,53,54,69,72,89,90,91,102,104,106,109,112,124,126,130,131,132,136,139,140,146,148,152,153,154,155,157,159,164 +0403_00027 53,54,66,72,89,90,104,112,115,123,131,132,136,139,140,146,152,154,155,157,159,160,164 +0403_00028 53,89,91,104,123,131,132,136,139,140,146,152,154,155,157,159,164 +0403_00029 29,43,48,53,54,57,69,72,83,89,90,91,96,102,106,109,112,123,124,126,127,130,131,132,137,139,140,143,146,148,150,152,153,155,157,159,164,165 +0403_00030 54,72,90,91,104,123,131,132,136,139,140,146,147,152,154,155,157,159,164 +0403_00031 29,37,43,48,53,54,57,62,65,69,72,75,77,80,83,85,89,90,91,92,95,96,97,98,102,106,109,110,112,113,117,120,121,122,124,126,127,130,131,132,133,136,137,139,140,142,143,144,146,148,150,151,152,153,154,155,156,157,158,159,161,162,163,164,165 +0403_00032 53,54,72,89,123,131,136,139,140,146,152,154,157,159,164 +0403_00033 53,54,72,89,123,131,136,139,140,146,152,154,157,159,164 +0403_00034 72,90,91,104,123,131,132,136,139,140,146,147,152,154,155,157,159,164 +0403_00035 53,89,123,131,136,139,140,146,154,157,159,160,164 +0403_00036 53,89,104,123,131,132,136,139,140,146,154,155,157,159,164 +0403_00037 90,104,123,131,132,136,139,140,146,147,154,155,157,159,164 +0403_00038 99,123,131,136,139,140,146,154,157,159,164 +0403_00039 99,123,131,136,139,140,146,154,157,159,164 +0403_00040 72,123,136,139,146,152,154,157,159,160,164 +0403_00041 53,66,89,91,104,112,115,123,131,132,136,139,140,146,152,154,155,157,159,160,164 +0403_00042 53,54,90,92,95,97,104,108,110,111,117,123,131,132,136,139,140,146,151,154,155,156,157,158,159,160,161,164 +0403_00043 54,72,90,91,104,118,123,131,132,136,139,140,146,147,152,154,155,157,159,164 +0403_00044 90,91,104,118,123,131,132,136,139,140,146,147,154,155,157,159,164 +0403_00045 90,104,115,123,131,132,136,139,140,146,154,155,157,159,160,164 +0403_00046 53,89,90,114,123,131,136,139,140,146,154,155,157,159,160,164 +0403_00047 29,37,43,48,53,57,62,65,69,72,75,77,80,83,85,89,90,91,92,96,97,98,102,104,106,109,110,111,112,113,117,120,121,122,124,126,127,128,129,130,131,132,133,136,137,139,140,142,143,144,146,148,150,151,152,153,154,155,156,157,158,159,161,162,163,164,165 +0403_00048 53,72,89,123,131,136,139,140,146,152,154,157,159,164 +0403_00049 25,29,38,43,48,53,54,57,62,65,69,72,75,77,79,80,83,84,85,89,90,91,92,95,96,97,98,102,105,106,109,110,112,113,117,120,121,122,124,126,127,130,131,132,133,135,136,137,139,140,142,143,146,148,150,151,152,153,154,155,156,157,158,159,161,162,163,164,165 +0403_00050 53,54,72,89,123,131,136,139,140,146,152,154,157,159,164 +0403_00051 53,54,72,89,123,131,136,139,140,146,152,154,157,159,164 +0403_00052 25,29,43,48,53,69,77,78,84,85,86,90,93,94,95,97,100,102,104,106,112,115,117,119,122,123,124,130,131,132,136,139,140,142,146,148,151,153,154,155,156,157,158,159,160,161,164 +0403_00053 29,43,48,53,69,72,82,89,90,91,102,106,109,112,124,126,130,131,132,138,139,140,146,148,152,153,155,157,159,164 +0403_00054 29,37,38,43,48,53,57,62,65,69,72,75,77,80,83,84,85,89,90,92,96,97,98,102,104,106,109,110,111,112,113,117,120,121,122,124,126,127,128,129,130,131,132,133,135,136,137,139,140,142,143,144,146,148,150,151,152,153,154,155,156,157,158,159,161,162,163,164,165 +0403_00055 72,90,91,104,118,123,131,132,136,139,140,146,147,152,154,155,157,159,164 +0403_00056 90,91,104,118,123,129,131,132,136,139,140,146,147,154,155,157,159,164 +0403_00057 90,91,104,115,116,123,131,132,136,139,140,146,147,154,155,157,159,160,164 +0403_00058 91,104,115,123,131,132,136,139,140,146,154,155,157,159,160,164 +0403_00059 90,91,93,104,108,116,118,123,126,132,136,139,140,146,147,154,155,157,159,160,164 +0403_00060 53,72,82,88,90,123,131,132,136,139,146,152,153,154,155,157,159,164 +0403_00061 29,43,48,53,54,57,69,72,89,90,91,98,102,106,109,112,123,124,126,127,130,131,132,137,139,140,143,146,148,150,152,153,155,157,159,163,164,165 +0403_00062 29,43,48,53,54,57,69,72,82,89,90,91,98,102,106,109,112,123,124,126,127,130,131,132,137,139,140,143,146,148,150,152,153,155,157,159,163,164,165 +0403_00063 29,43,48,53,69,89,102,104,106,112,123,124,130,131,132,136,139,140,146,148,153,154,155,157,159,164 +0403_00064 29,38,43,48,53,54,57,62,65,69,72,75,77,79,80,83,85,89,90,91,92,95,96,97,98,102,105,106,109,110,112,113,117,120,121,122,124,126,127,130,131,132,133,136,137,139,140,142,143,146,148,150,151,152,153,154,155,156,157,158,159,161,162,163,164,165 +0403_00065 39,40,48,51,53,54,55,58,60,61,67,69,73,84,88,90,95,97,102,104,106,111,112,123,124,130,131,132,136,139,140,146,148,151,153,154,155,156,157,158,159,161,164 +0403_00066 34,50,76,90,99,104,123,131,132,136,139,140,146,154,155,157,159,164 +0403_00067 50,76,99,123,131,136,139,140,146,154,157,159,160,164 +0403_00068 25,29,38,43,48,53,54,57,62,65,69,72,75,77,79,80,83,84,85,89,90,91,92,95,96,97,98,102,105,106,109,110,112,113,117,120,121,122,124,126,127,130,131,132,133,135,136,137,139,140,142,143,146,148,150,151,152,153,154,155,156,157,158,159,161,162,163,164,165 +0403_00069 53,54,84,89,95,123,131,136,139,140,146,151,154,156,157,158,159,161,164 +0403_00070 50,76,91,99,104,115,123,131,132,136,139,140,146,154,155,157,159,160,164 +0403_00071 29,37,43,48,54,57,62,65,69,72,75,77,80,83,85,89,90,91,92,95,96,97,98,102,106,109,110,112,113,117,120,121,122,124,126,127,130,131,132,133,136,137,139,140,142,143,144,146,148,150,151,152,153,154,155,156,157,158,159,161,162,163,164,165 +0403_00072 29,38,43,48,53,54,57,62,65,69,72,75,77,79,80,83,85,89,90,91,92,95,96,97,98,102,105,106,109,110,112,113,117,120,121,122,124,126,127,130,131,132,133,136,137,139,140,142,143,146,148,150,151,152,153,154,155,156,157,158,159,161,162,163,164,165 +0403_00073 54,90,91,92,95,104,108,110,111,117,123,131,132,136,139,140,146,147,151,154,155,156,157,158,159,160,161,164 +0403_00074 53,54,84,90,95,97,104,111,123,131,132,136,139,140,146,151,154,155,156,157,158,159,161,164 +0403_00075 53,54,84,90,95,97,104,111,123,131,132,136,139,140,146,151,154,155,156,157,158,159,161,164 +0403_00076 72,136,149,152,154,159,160,164 +0403_00077 54,84,90,91,95,104,111,123,131,132,136,139,140,146,147,151,154,155,156,157,158,159,161,164 +0403_00078 29,43,48,53,54,57,69,72,84,89,90,91,95,97,98,102,106,109,112,123,124,126,127,130,131,132,133,137,139,140,143,146,148,150,151,152,153,155,156,157,158,159,161,163,164,165 +0403_00079 53,54,72,82,89,90,91,109,123,131,132,136,139,140,146,152,153,154,155,157,159,164 +0403_00080 54,84,90,91,95,104,111,118,123,131,132,136,139,140,146,147,151,154,155,156,157,158,159,161,164 +0403_00081 54,84,90,91,95,104,111,118,123,131,132,136,139,140,146,147,151,154,155,156,157,158,159,161,164 +0403_00082 53,54,57,72,89,98,123,127,131,137,139,140,143,146,150,152,154,157,159,163,164,165 +0403_00083 54,90,91,93,95,104,108,111,116,123,131,132,136,139,140,146,147,151,154,155,156,157,158,159,160,161,164 +0403_00084 53,54,57,72,89,98,123,127,131,137,139,140,143,146,150,152,154,157,159,163,164,165 +0403_00085 82,84,90,91,100,104,111,118,123,129,131,132,139,147,151,153,154,155,157,158,159,161,164 +0403_00086 37,38,43,53,54,77,80,84,95,97,106,110,117,123,131,136,139,140,142,146,151,154,156,157,158,159,161,164 +0403_00087 90,91,104,118,123,128,129,131,132,136,139,140,146,147,154,155,157,159,164 +0403_00088 65,95,97,98,121,123,131,136,137,139,140,144,146,150,154,156,157,159,161,162,163,164,165 +0403_00089 29,37,48,53,54,57,62,65,69,72,75,77,80,82,83,85,89,90,91,92,95,96,97,98,102,106,109,110,112,113,117,120,121,122,123,124,126,127,130,131,132,133,136,137,138,139,140,142,143,144,145,146,148,150,151,152,153,154,155,156,157,158,159,161,162,163,164,165 +0403_00090 90,91,104,115,116,123,129,131,132,136,139,140,146,147,154,155,157,159,160,164 +0403_00091 29,37,48,53,54,57,62,65,69,72,75,77,80,82,83,85,89,90,91,92,95,96,97,98,102,106,109,110,112,113,117,120,121,122,123,124,126,127,130,131,132,133,136,137,138,139,140,142,143,144,145,146,148,150,151,152,153,154,155,156,157,158,159,161,162,163,164,165 +0403_00092 29,37,48,53,54,57,62,65,69,72,75,77,80,82,83,85,89,90,91,92,95,96,97,98,102,106,109,110,112,113,117,120,121,122,123,124,126,127,130,131,132,133,136,137,138,139,140,142,143,144,145,146,148,150,151,152,153,154,155,156,157,158,159,161,162,163,164,165 +0403_00093 29,43,48,53,69,82,84,90,97,100,102,104,106,111,112,124,130,131,132,138,139,146,147,148,151,153,155,158,159,161,164 +0403_00094 40,51,53,54,55,58,60,61,67,69,73,84,88,90,95,97,102,104,111,123,124,130,131,132,136,139,140,146,148,151,153,154,155,156,157,158,159,161,164 +0403_00095 29,38,43,48,49,53,54,57,62,65,69,72,75,77,79,80,83,84,85,89,90,91,92,95,96,97,98,102,105,106,109,110,112,117,120,121,122,124,125,126,127,130,131,132,133,135,136,137,138,139,140,142,143,145,146,148,150,151,152,153,154,155,156,157,158,159,161,162,163,164,165 +0403_00096 37,43,53,65,77,80,89,92,97,98,106,110,113,117,120,121,123,127,131,136,137,139,140,142,143,144,146,150,151,154,156,157,159,161,162,163,164,165 +0403_00097 25,43,77,78,84,90,91,95,97,104,106,111,119,123,131,132,136,139,140,142,146,151,154,155,156,157,158,159,161,164 +0403_00098 29,43,48,69,82,84,90,91,95,100,102,104,106,109,111,112,124,126,130,131,132,138,139,140,146,147,148,151,153,155,157,158,159,161,164 +0403_00099 123,131,136,139,140,144,146,150,154,157,159,162,163,164,165 +0403_00100 29,38,43,48,53,54,57,62,65,69,72,75,77,79,80,83,84,85,89,90,91,92,95,96,97,98,102,105,106,109,110,112,117,120,121,122,124,126,127,130,131,132,133,135,136,137,139,140,142,143,146,148,150,151,152,153,155,156,157,158,159,161,162,163,164,165 +0403_00101 53,54,72,82,89,90,104,109,123,131,132,139,140,146,152,153,154,155,157,159,164 +0403_00102 25,29,38,43,48,53,57,62,65,69,72,75,77,79,80,83,84,85,89,90,92,95,96,97,98,102,104,105,106,109,110,111,112,113,117,120,121,122,124,126,127,128,129,130,131,132,133,135,136,137,139,140,142,143,146,148,150,151,152,153,154,155,156,157,158,159,161,162,163,164,165 +0403_00103 53,54,72,82,89,90,91,104,109,123,131,132,139,140,146,152,153,154,155,157,159,164 +0403_00104 29,37,38,43,48,57,62,65,69,72,75,77,80,83,84,85,89,90,92,96,97,98,102,104,106,109,110,111,112,113,117,120,121,122,124,126,127,128,129,130,131,132,133,135,136,137,139,140,142,143,144,146,148,150,151,152,153,154,155,156,157,158,159,161,162,163,164,165 +0403_00105 39,40,48,53,54,55,57,58,60,61,67,69,72,73,84,88,89,90,91,95,97,98,102,106,109,112,123,124,126,127,130,131,132,133,136,137,139,140,143,146,148,150,151,152,153,155,156,157,158,159,161,163,164,165 +0403_00106 53,54,72,89,113,123,127,131,139,140,143,144,146,150,152,154,157,159,162,163,164,165 +0403_00107 25,29,38,43,48,53,54,57,62,65,69,72,75,77,79,80,82,83,84,85,89,90,91,92,95,96,97,98,102,105,106,109,110,112,113,117,120,121,122,123,124,126,127,130,131,132,133,135,136,137,138,139,140,142,143,145,146,148,150,151,152,153,154,155,156,157,158,159,161,162,163,164,165 +0403_00108 54,84,90,91,95,104,111,118,123,131,136,139,140,142,146,147,151,154,155,156,157,158,159,161,164 +0403_00109 39,40,48,51,53,55,58,60,61,67,69,73,82,88,89,90,102,104,106,109,112,124,130,131,132,136,138,139,140,146,147,148,153,155,157,159,164 +0403_00110 50,53,54,72,76,89,90,91,99,104,123,127,131,132,139,140,143,146,150,152,154,157,159,163,164,165 +0403_00111 29,38,43,48,53,54,57,62,65,69,72,75,77,79,80,83,84,85,89,90,91,92,95,96,97,102,106,109,110,112,117,120,121,122,124,126,127,130,131,132,133,135,136,137,139,140,142,143,144,146,148,150,151,152,153,154,155,156,157,158,159,161,162,164,165 +0403_00112 53,54,66,72,89,90,91,104,112,123,127,131,132,139,140,143,146,150,152,154,157,159,163,164,165 +0403_00113 53,54,57,72,83,89,96,123,127,131,136,137,139,140,143,146,150,152,154,157,159,164,165 +0403_00114 53,54,57,72,76,82,83,89,91,96,99,104,109,123,127,131,132,137,139,140,143,146,150,152,153,154,155,157,159,164,165 +0403_00115 29,38,43,48,54,57,62,65,69,72,75,77,79,80,83,85,89,90,91,92,95,96,97,98,102,105,106,109,110,112,113,117,120,121,122,124,126,127,130,131,132,133,136,137,139,140,142,143,146,148,150,151,152,153,154,155,156,157,158,159,161,162,163,164,165 +0403_00116 54,82,86,93,95,100,104,115,123,131,132,139,151,153,154,155,157,158,159,160,161,164 +0403_00117 54,84,95,123,131,139,151,154,156,157,158,159,160,161,164 +0403_00118 54,84,95,123,131,139,151,154,156,157,158,159,160,161,164 +0403_00119 54,84,86,88,90,91,95,104,111,123,129,131,136,138,139,140,142,146,147,151,153,154,155,156,157,158,159,161,164 +0403_00120 53,54,72,82,89,90,91,104,109,123,131,132,139,140,146,147,152,153,154,155,157,159,164 +0403_00121 54,72,123,131,139,146,152,154,157,159,160,164 +0403_00122 54,72,123,131,139,146,152,154,157,159,160,164 +0403_00123 25,29,38,43,48,54,57,62,65,69,72,75,77,79,80,83,84,85,89,90,91,92,95,96,97,98,102,105,106,109,110,112,113,117,120,121,122,124,126,127,130,131,132,133,135,136,137,139,140,142,143,146,148,150,151,152,153,154,155,156,157,158,159,161,162,163,164,165 +0403_00124 54,84,86,88,90,91,95,104,111,123,131,132,136,138,139,140,146,151,153,154,155,156,157,158,159,161,164 +0403_00125 29,37,48,53,54,57,62,65,69,72,75,77,80,82,83,85,89,90,91,92,95,96,97,98,102,106,109,110,112,113,117,120,121,122,123,124,126,127,130,131,132,133,136,137,138,139,140,142,143,144,145,146,148,150,151,152,153,154,155,156,157,158,159,160,161,162,163,164,165 +0403_00126 29,37,48,53,54,57,62,65,69,72,75,77,80,82,83,85,89,90,91,92,95,96,97,98,102,106,109,110,112,113,117,120,121,122,123,124,126,127,130,131,132,133,136,137,138,139,140,142,143,144,145,146,148,150,151,152,153,154,155,156,157,158,159,160,161,162,163,164,165 +0403_00127 37,43,53,77,82,84,90,91,97,100,104,106,110,111,117,123,131,132,136,139,142,146,147,151,153,154,155,156,157,158,159,161,164 +0403_00128 53,54,80,84,90,92,95,97,104,110,111,117,123,131,132,136,139,142,146,151,154,155,156,157,158,159,161,164 +0403_00129 54,79,82,84,91,92,95,100,104,110,111,117,123,129,131,132,136,138,139,142,146,151,153,154,155,156,157,158,159,161,164 +0403_00130 53,54,72,82,84,89,90,91,95,97,104,109,123,131,132,139,140,146,151,152,153,154,155,156,157,158,159,161,164 +0403_00131 39,40,48,51,53,55,58,60,61,67,69,73,82,84,88,90,97,100,102,104,106,111,112,124,130,131,132,136,138,139,146,147,148,151,153,155,158,159,161,164 +0403_00132 53,54,82,84,89,90,95,104,109,111,123,131,139,146,151,153,154,155,156,157,158,159,161,164 +0403_00133 54,82,95,100,104,110,117,123,131,132,136,139,146,151,153,154,155,157,158,159,161,164 +0403_00134 29,37,38,43,48,57,62,65,69,72,75,77,80,82,83,84,85,89,91,92,95,96,97,98,102,106,109,110,112,113,117,120,121,122,124,126,127,130,131,132,133,135,136,137,139,140,142,143,144,146,148,150,151,152,153,154,155,156,157,158,159,161,162,163,164,165 +0403_00135 82,84,90,91,100,104,111,118,123,131,132,139,147,151,153,154,155,157,158,159,161,164 +0403_00136 29,30,37,38,48,49,54,57,62,65,69,72,74,75,77,80,83,84,85,86,89,90,91,92,93,95,96,97,98,100,102,106,109,110,111,112,113,115,116,117,120,121,122,124,126,127,130,131,132,133,135,136,137,138,139,140,141,142,143,144,146,147,148,149,150,151,152,153,154,155,156,157,158,159,160,161,162,163,164,165 +0403_00137 53,54,82,84,88,90,95,104,111,123,131,139,151,153,154,155,156,157,158,159,161,164 +0403_00138 29,30,48,49,54,72,74,82,85,86,89,90,93,95,100,102,104,106,109,111,112,115,116,122,124,126,128,130,131,132,138,139,140,141,146,147,148,149,152,153,155,157,158,159,160,161,164 +0403_00139 32,33,51,54,58,60,61,67,69,73,84,86,88,90,91,93,94,95,102,104,111,112,115,116,117,119,123,124,130,131,132,136,139,142,146,147,148,151,153,154,155,156,157,158,159,160,161,164 +0403_00140 40,51,53,55,58,60,61,67,69,73,82,84,88,90,97,100,102,104,111,124,130,131,132,138,139,147,148,151,153,155,158,159,161,164 +0403_00141 54,84,90,91,92,95,104,110,111,117,123,131,132,136,139,142,146,147,151,154,155,156,157,158,159,161,164 +0403_00142 50,54,72,76,89,90,99,104,123,127,131,132,136,139,140,143,146,150,152,154,157,159,163,164,165 +0403_00143 53,54,84,89,95,123,131,139,146,151,152,154,156,157,158,159,160,161,164 +0403_00144 53,54,82,84,90,91,95,97,104,109,111,123,131,132,139,146,147,151,153,154,155,156,157,158,159,161,164 +0403_00145 53,54,84,89,95,123,131,139,146,151,152,154,156,157,158,159,160,161,164 +0403_00146 82,84,90,91,95,100,104,123,129,131,132,136,139,146,147,151,152,153,154,155,157,158,159,161,164 +0403_00147 53,54,82,83,90,91,95,96,97,100,104,111,121,123,127,131,132,137,139,143,146,151,152,153,154,156,157,158,159,161,164,165 +0403_00148 53,54,82,83,90,91,95,96,97,100,104,111,121,123,127,131,132,137,139,143,146,151,152,153,154,156,157,158,159,161,164,165 +0403_00149 53,54,82,83,90,91,95,96,97,100,104,111,121,123,127,131,132,137,139,143,146,151,152,153,154,156,157,158,159,161,164,165 +0403_00150 53,54,82,83,90,91,95,96,97,100,104,111,121,123,127,131,132,137,139,143,146,151,152,153,154,156,157,158,159,161,164,165 +0403_00151 29,30,48,49,54,72,74,82,85,86,89,90,93,95,100,102,104,106,109,111,112,115,116,122,124,126,128,130,131,132,138,139,140,141,146,147,148,149,152,153,155,157,158,159,160,161,164 +0403_00152 53,54,57,72,82,89,90,91,98,109,123,127,131,132,137,139,140,143,146,150,152,153,155,157,159,163,164,165 +0403_00153 53,54,57,72,82,89,90,92,95,97,98,104,109,110,112,117,123,127,131,132,133,136,137,139,140,143,146,150,151,152,153,154,155,156,157,158,159,160,161,163,164,165 +0403_00154 30,49,74,84,85,86,90,91,93,95,100,104,108,111,112,115,116,118,122,123,129,141,142,147,148,149,151,153,154,155,156,157,158,159,160,161,164 +0403_00155 54,72,113,123,127,131,139,140,143,144,146,150,152,154,157,159,162,163,164,165 +0403_00156 53,54,72,82,89,90,91,104,109,131,132,138,139,140,146,152,153,155,157,159,164 +0403_00157 53,54,72,82,89,90,91,104,109,131,132,138,139,140,146,152,153,155,157,159,164 +0403_00158 53,54,57,72,82,89,90,91,98,104,109,123,127,128,131,132,137,139,140,143,146,150,152,153,155,157,159,163,164,165 +0403_00159 53,54,66,72,74,89,90,104,112,116,123,131,132,136,139,140,146,149,152,154,155,157,159,160,164 +0403_00160 25,43,77,78,84,90,95,100,104,106,119,123,131,132,139,142,151,153,154,155,156,157,158,159,161,164 +0403_00161 37,38,43,53,54,77,79,80,83,84,89,92,95,96,97,106,110,117,120,121,127,131,133,136,137,142,143,146,150,151,154,156,158,159,161,164,165 +0403_00162 39,40,48,51,53,55,58,59,60,61,64,67,69,73,81,88,89,102,106,112,113,123,124,127,130,131,136,139,140,143,144,146,148,150,152,154,157,159,162,163,164,165 +0403_00163 90,91,104,118,123,127,129,131,132,139,143,146,147,152,154,157,159,163,164,165 +0403_00164 84,92,99,110,117,123,131,136,139,146,151,154,156,157,158,159,161,164 +0403_00165 22,54,66,84,90,95,104,111,112,123,131,133,139,151,154,156,157,158,159,161,164,165 +0403_00166 29,37,43,48,57,62,65,69,72,75,77,80,83,85,89,90,91,92,96,97,98,102,104,106,109,110,111,112,113,117,120,121,122,124,126,127,128,129,130,131,132,133,136,137,139,140,142,143,144,146,148,150,151,152,153,154,155,156,157,158,159,161,162,163,164,165 +0403_00167 53,54,82,89,90,92,95,104,108,109,110,111,117,123,131,136,139,140,146,151,153,154,155,156,157,158,159,160,161,164 +0403_00168 37,43,54,77,82,84,90,91,95,100,104,106,110,111,117,118,123,131,136,139,142,146,147,151,153,154,155,156,157,158,159,161,164 +0403_00169 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53,84,97,113,123,127,131,133,135,139,143,146,151,152,154,156,157,158,159,161,162,163,164,165 +0403_00217 54,82,84,90,91,95,100,104,111,118,123,129,131,139,142,147,151,153,154,155,156,157,158,159,161,164 +0403_00218 54,84,95,113,123,127,131,139,143,146,151,152,154,156,157,158,159,161,162,163,164,165 +0403_00219 39,40,48,55,58,60,61,67,69,73,88,102,106,112,113,123,124,126,127,130,131,136,139,140,143,146,148,152,154,157,159,162,163,164,165 +0403_00220 39,40,48,55,58,60,61,67,69,73,88,102,106,112,113,123,124,126,127,130,131,136,139,140,143,146,148,152,154,157,159,162,163,164,165 +0403_00221 53,89,104,115,123,131,132,139,146,152,154,155,157,159,160,164 +0403_00222 53,89,104,115,123,131,132,139,146,152,154,155,157,159,160,164 +0403_00223 54,72,90,104,114,123,131,132,139,146,152,154,155,157,159,160,164 +0403_00224 53,82,89,90,109,115,123,131,139,146,153,154,155,157,159,160,164 +0403_00225 53,54,57,72,82,83,89,91,96,104,109,123,127,131,132,137,139,140,143,146,150,152,153,154,155,157,159,164,165 +0403_00226 53,54,57,72,82,89,90,91,92,95,97,98,109,110,117,123,127,131,132,133,137,139,140,143,146,150,151,152,153,154,155,156,157,158,159,160,161,163,164,165 +0403_00227 53,82,84,90,97,100,104,111,123,131,132,139,147,151,153,154,155,157,158,159,161,164 +0403_00228 82,84,90,91,100,118,123,129,131,139,147,151,153,154,155,157,158,159,161,163,164,165 +0403_00229 53,54,79,82,84,90,95,97,100,104,111,123,131,139,142,151,153,154,155,156,157,158,159,161,164 +0403_00230 53,65,92,97,98,110,113,117,121,123,127,131,136,137,139,143,146,151,154,156,157,159,161,162,163,164,165 +0403_00231 53,54,65,77,79,80,83,84,90,95,96,104,111,120,121,123,131,137,139,142,151,154,155,156,157,158,159,161,162,164,165 +0403_00232 54,72,113,123,127,131,139,140,143,144,146,150,152,154,157,159,162,163,164,165 +0403_00233 53,89,113,123,127,131,139,140,143,146,152,154,157,159,162,163,164,165 +0403_00234 37,43,53,54,65,77,80,89,92,95,97,98,106,110,113,117,120,121,123,127,131,136,137,139,140,142,143,146,151,154,156,157,159,161,162,163,164,165 +0403_00235 53,65,77,79,83,96,97,104,111,120,121,123,131,132,137,139,142,151,154,155,156,157,159,161,162,164,165 +0403_00236 37,43,54,77,82,84,90,91,95,100,104,106,110,111,117,118,123,129,131,136,139,142,146,147,151,153,154,155,156,157,158,159,161,164 +0403_00237 19,53,54,57,72,83,89,90,91,96,98,105,109,120,123,127,131,132,137,139,140,143,146,150,152,153,157,159,163,164,165 +0403_00238 25,43,77,78,84,85,86,90,93,95,100,104,106,115,119,122,123,131,132,139,142,148,151,153,154,155,156,157,158,159,160,161,164 +0403_00239 25,38,43,54,65,77,79,80,82,84,90,91,92,95,97,98,100,104,105,106,110,111,113,117,120,121,123,125,127,131,132,133,135,136,137,139,140,142,143,145,146,147,151,153,154,155,156,157,158,159,161,162,163,164,165 +0403_00240 54,84,90,91,92,95,104,108,110,111,117,123,131,132,136,139,140,142,146,147,151,154,155,156,157,158,159,160,161,164 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53,54,57,72,82,83,89,90,91,96,98,109,112,120,123,126,127,128,131,132,137,138,139,140,143,146,150,152,153,155,157,159,163,164,165 +0403_00257 53,54,57,72,82,89,90,91,98,109,120,123,126,127,131,132,137,138,139,140,143,145,146,150,152,153,155,157,159,163,164,165 +0403_00258 29,37,43,48,57,62,65,69,72,75,77,80,83,85,89,90,91,92,96,97,98,102,104,106,109,110,111,112,113,117,120,121,122,124,126,127,128,129,130,131,132,133,136,137,139,140,142,143,144,146,148,150,151,152,153,154,155,156,157,158,159,160,161,162,163,164,165 +0403_00259 90,91,104,118,123,128,129,131,132,136,139,140,146,147,154,155,157,159,164 +0403_00260 53,54,57,72,82,89,90,91,98,109,120,123,126,127,131,132,137,138,139,140,143,145,146,150,152,153,155,157,159,163,164,165 +0403_00261 53,54,57,72,82,83,89,90,91,96,98,104,109,112,120,123,126,127,128,131,132,137,138,139,140,143,146,150,152,153,155,157,159,163,164,165 +0403_00262 37,38,43,53,54,57,62,65,72,75,77,79,80,82,83,85,89,90,91,92,95,96,97,98,105,106,109,110,113,117,120,121,122,127,131,132,133,136,137,139,140,142,143,146,148,150,151,152,153,154,155,156,157,158,159,161,162,163,164,165 +0403_00263 54,72,113,123,127,131,139,140,143,146,152,154,157,159,162,163,164,165 +0403_00264 54,84,89,90,95,104,109,111,116,123,126,131,136,139,140,146,151,153,154,155,156,157,158,159,160,161,164 +0403_00265 54,82,84,90,91,92,95,100,104,108,110,111,117,118,123,129,131,136,139,142,146,147,151,153,154,155,156,157,158,159,160,161,164 +0403_00266 53,54,57,72,82,89,90,91,98,109,120,123,126,127,131,132,137,138,139,140,143,145,146,150,152,153,155,157,159,163,164,165 +0403_00267 53,54,57,72,82,89,90,91,98,109,120,123,126,127,131,132,137,138,139,140,143,145,146,150,152,153,155,157,159,163,164,165 +0403_00268 53,54,57,72,82,83,89,90,91,96,98,104,109,112,120,123,126,127,128,131,132,137,138,139,140,143,146,150,152,153,155,157,159,163,164,165 +0403_00269 53,54,57,72,82,89,90,91,98,109,120,123,126,127,131,132,137,138,139,140,143,145,146,150,152,153,155,157,159,163,164,165 +0403_00270 53,54,57,72,82,89,90,91,98,104,109,123,126,127,131,132,137,138,139,140,143,146,150,152,153,154,155,157,159,163,164,165 +0403_00271 54,82,90,91,92,95,100,104,110,111,117,118,123,128,129,131,132,136,139,140,146,147,151,153,154,155,156,157,158,159,161,164 +0403_00272 53,54,57,72,82,83,89,90,91,96,98,109,112,120,123,126,127,128,131,132,137,138,139,140,143,145,146,150,152,153,155,157,159,163,164,165 +0403_00273 90,104,115,116,123,132,136,139,146,147,152,154,155,157,159,160,164 +0403_00274 53,54,57,72,82,89,90,91,98,109,120,123,126,127,131,132,137,138,139,140,143,145,146,150,152,153,155,157,159,163,164,165 +0403_00275 29,38,48,53,54,57,62,65,69,72,75,77,79,80,83,84,85,89,90,91,92,95,96,97,98,102,105,106,109,110,112,117,120,121,122,123,124,126,127,130,131,132,133,135,136,137,138,139,140,142,143,146,148,150,151,152,153,155,156,157,158,159,161,162,163,164,165 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37,43,53,65,77,80,89,92,97,98,106,110,113,117,120,121,127,131,136,137,142,143,144,150,151,154,156,159,160,161,162,163,164,165 +0403_00388 37,43,53,77,80,82,89,90,92,97,98,100,106,110,115,117,120,121,127,131,136,137,142,143,150,151,153,154,156,158,159,160,161,163,164,165 +0403_00389 53,65,82,89,90,91,95,97,98,108,109,113,121,127,129,131,137,138,139,143,144,146,150,152,153,155,156,157,159,160,161,162,163,164,165 +0403_00390 72,93,104,113,123,126,127,131,132,139,140,143,144,146,150,152,154,155,157,159,160,162,163,164,165 +0403_00391 82,84,90,91,100,104,111,118,123,128,129,131,132,139,147,151,153,154,155,157,158,159,161,164 +0403_00392 37,38,43,54,65,75,77,79,80,83,85,89,92,93,95,96,97,98,105,106,110,113,117,120,121,122,127,131,136,137,142,143,144,146,148,149,150,151,154,156,158,159,160,161,162,163,164,165 +0403_00393 38,54,65,77,79,80,83,84,96,98,105,120,121,131,133,135,137,142,151,156,158,161,162,163,165 +0403_00394 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43,54,72,89,92,95,110,117,123,131,136,139,140,146,151,154,156,157,158,159,161,162,163,164,165 +0403_00402 54,84,90,91,95,97,104,111,123,131,132,133,135,136,139,142,144,146,150,151,152,154,155,156,157,158,159,161,162,163,164,165 +0403_00403 81,88,154,160,164 +0403_00404 65,98,105,121,123,125,137,139,145,154,156,157,159,161,162,163,164,165 +0403_00405 54,72,74,90,104,115,123,131,132,139,146,149,152,154,155,157,159,160,164 +0403_00406 54,72,74,90,104,115,123,131,132,139,146,149,152,154,155,157,159,160,164 +0403_00407 54,72,90,91,114,115,123,131,139,146,149,152,154,155,157,159,160,164 +0403_00408 89,93,113,123,126,127,139,140,143,144,146,149,150,152,154,157,159,160,162,163,164,165 +0403_00409 50,54,76,82,92,95,99,100,104,108,110,117,123,131,132,136,139,146,149,151,153,154,155,156,157,158,159,160,161,164 +0403_00410 82,84,100,104,111,113,127,131,139,143,147,151,152,153,155,157,158,161,162,163,164,165 +0403_00411 54,82,90,92,95,100,104,108,110,114,115,117,123,128,131,132,136,139,146,149,151,153,154,155,156,157,158,159,160,161,164 +0403_00412 53,54,57,72,82,89,90,91,98,105,109,113,120,123,125,126,127,131,132,137,139,140,143,144,145,146,150,152,153,154,155,157,159,162,163,164,165 +0403_00413 72,123,136,139,146,152,154,157,159,162,163,164,165 +0403_00414 65,82,83,84,90,91,96,100,104,105,111,113,121,127,131,137,139,142,143,147,151,152,153,155,156,157,158,161,162,163,164,165 +0403_00415 54,84,90,95,104,111,123,131,139,151,154,155,156,157,158,159,161,162,163,164,165 +0403_00416 53,54,65,75,77,79,80,83,84,85,90,91,92,95,96,100,104,110,111,117,118,120,121,122,127,128,131,132,136,137,140,142,143,146,147,148,150,151,153,154,155,156,158,159,161,162,164,165 +0403_00417 37,38,65,75,77,79,80,83,85,89,92,93,95,96,97,98,105,106,110,113,117,120,121,122,127,136,137,141,142,143,144,146,148,149,150,151,154,156,158,159,160,161,162,163,164,165 +0403_00418 37,53,57,62,65,72,75,77,80,82,83,85,89,90,91,92,96,97,98,104,106,109,110,111,113,117,120,121,122,127,128,129,131,132,133,136,137,139,140,142,143,144,146,148,150,151,152,153,154,155,156,157,158,159,160,161,162,163,164,165 +0403_00419 29,38,48,57,62,65,69,72,75,77,79,80,83,84,85,89,90,91,92,95,96,97,98,102,105,106,109,110,112,117,120,121,122,124,127,130,131,132,133,135,137,139,140,142,143,145,146,148,150,151,152,153,156,157,158,159,161,162,163,164,165 +0403_00420 32,33,36,51,55,58,59,60,61,67,69,73,81,83,88,89,92,94,96,102,105,106,110,112,117,120,121,124,127,130,136,137,143,144,146,148,151,154,156,158,159,161,162,163,164,165 +0403_00421 24,53,68,69,71,72,89,92,94,97,102,110,113,117,124,127,131,139,143,144,146,150,151,152,154,156,157,158,159,161,162,163,164,165 +0403_00422 82,86,93,100,104,111,113,115,116,127,131,139,143,147,151,152,153,155,157,158,160,161,162,163,164,165 +0403_00423 72,82,84,93,100,104,111,113,126,127,131,139,143,144,147,150,151,152,153,155,157,158,159,160,161,162,163,164,165 +0403_00424 1,54,82,92,95,100,104,110,117,123,131,132,136,139,144,146,150,151,153,154,155,156,157,158,159,161,162,163,164,165 +0403_00425 38,53,54,57,62,65,72,75,77,79,80,82,83,84,85,89,90,91,92,95,96,97,98,105,109,110,117,120,121,122,127,131,132,133,135,137,139,140,142,143,146,148,150,151,152,153,155,156,157,158,159,161,162,163,164,165 +0403_00426 90,104,113,123,127,131,132,139,143,144,146,150,152,154,155,157,159,162,163,164,165 +0403_00427 65,83,90,91,96,104,105,121,123,131,132,137,139,151,154,155,156,157,159,161,162,163,164,165 +0403_00428 113,127,139,143,152,154,157,159,162,163,164,165 +0403_00429 65,80,92,93,97,98,110,117,121,137,142,151,154,156,158,160,161,162,163,164,165 +0403_00430 24,49,54,56,63,70,71,84,90,94,95,102,104,111,119,122,123,124,130,131,133,135,136,139,140,142,146,148,151,154,155,156,157,158,159,161,162,163,164,165 +0403_00431 54,65,95,97,98,105,113,121,123,125,127,131,136,137,139,143,145,146,151,152,154,156,157,159,161,162,163,164,165 +0403_00432 53,65,82,89,91,95,97,98,109,113,121,123,127,131,137,139,140,143,144,146,150,152,153,154,155,156,157,159,160,161,162,163,164,165 +0403_00433 92,110,113,117,127,131,133,135,139,143,151,152,154,156,157,158,159,160,161,162,163,164,165 +0403_00434 54,65,83,84,90,91,95,96,104,105,111,121,123,131,137,139,142,151,154,155,156,157,158,159,161,162,163,164,165 +0403_00435 53,54,82,89,92,95,97,100,104,110,113,117,123,127,131,132,136,139,140,143,144,146,150,151,152,153,154,155,156,157,158,159,161,162,163,164,165 +0403_00436 72,74,90,115,123,132,136,139,146,149,152,154,155,157,159,160,164 +0403_00437 65,83,90,91,96,104,105,121,123,131,132,137,139,151,154,155,156,157,159,161,162,163,164,165 +0403_00438 39,40,48,55,58,60,61,65,67,69,73,83,88,95,96,97,102,105,106,112,113,121,124,126,127,130,131,136,137,139,140,143,146,148,151,152,156,157,159,161,162,163,164,165 +0403_00439 90,104,113,123,127,131,132,139,143,146,147,152,154,155,157,159,162,163,164,165 +0403_00440 54,65,83,84,90,91,95,96,104,105,111,121,123,131,137,139,142,151,154,155,156,157,158,159,161,162,163,164,165 +0403_00441 54,65,72,83,90,91,96,104,105,121,123,131,132,137,139,146,151,152,154,155,156,157,159,161,162,163,164,165 +0403_00442 49,54,79,82,91,92,95,100,108,110,117,123,131,132,136,142,146,151,153,154,155,156,157,158,159,160,161,164 +0403_00443 54,84,90,91,92,95,104,110,111,117,123,128,131,132,136,139,140,142,146,147,151,154,155,156,157,158,159,161,162,163,164,165 +0403_00444 37,38,65,75,77,79,80,83,85,89,92,93,95,96,97,98,105,106,110,113,117,120,121,122,127,136,137,142,143,144,148,149,150,151,154,156,158,159,160,161,162,163,164,165 +0403_00445 37,43,54,77,79,83,90,91,96,104,106,108,110,111,116,117,118,120,121,123,127,128,129,131,132,136,137,139,142,143,146,147,150,151,154,155,156,157,158,159,160,161,164,165 +0403_00446 24,49,56,63,70,71,94,102,113,119,122,124,127,130,133,135,139,143,146,148,152,156,157,158,159,161,162,163,164,165 +0403_00447 65,83,90,91,93,96,104,105,113,121,123,126,127,131,132,137,139,143,146,151,152,154,155,156,157,159,160,161,162,163,164,165 +0403_00448 72,93,113,126,127,139,143,144,146,150,152,154,157,159,160,162,163,164,165 +0403_00449 72,93,104,113,123,126,127,132,139,140,143,144,146,149,150,152,154,155,157,159,160,162,163,164,165 +0403_00450 37,38,65,75,77,79,80,83,85,89,92,93,95,96,97,98,105,106,110,113,117,120,121,122,127,136,137,142,143,144,148,149,150,151,154,156,158,159,160,161,162,163,164,165 +0403_00451 39,40,48,51,55,58,59,60,61,64,67,69,73,81,88,102,106,112,124,130,136,139,146,148,159,160,162,163,164,165 +0403_00452 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38,54,57,62,65,72,75,77,79,80,83,84,85,89,92,95,96,97,98,105,110,117,120,121,122,127,131,133,135,137,139,142,143,146,148,150,151,152,156,157,158,159,160,161,162,163,164,165 +0403_00460 54,82,84,95,100,104,131,132,139,151,152,153,155,157,158,161,162,163,164,165 +0403_00461 53,54,57,72,82,89,90,91,98,109,113,123,126,127,131,132,137,138,139,140,143,144,145,146,150,152,153,155,157,159,162,163,164,165 +0403_00462 82,91,109,113,127,131,139,143,152,153,155,157,159,162,163,164,165 +0403_00463 53,89,93,113,123,126,127,131,139,140,143,144,146,150,152,154,157,159,160,162,163,164,165 +0403_00464 54,72,113,127,131,139,143,144,150,152,157,159,162,163,164,165 +0403_00465 39,40,48,55,58,60,61,67,69,73,88,102,106,112,113,124,126,127,130,136,139,140,143,146,148,152,157,159,160,162,163,164,165 +0403_00466 38,53,54,57,62,65,72,75,77,78,79,80,82,83,85,89,90,91,92,93,95,96,97,98,105,109,110,117,119,120,121,122,127,131,132,133,135,137,139,140,142,143,144,146,148,150,151,152,153,155,156,157,158,159,160,161,162,163,164,165 +0403_00467 65,83,90,91,96,97,104,105,111,118,121,127,132,137,143,144,147,151,152,154,156,161,162,163,164,165 +0403_00468 65,83,96,105,113,121,127,131,137,139,143,151,152,156,157,161,162,163,164,165 +0403_00469 65,72,83,90,91,96,105,121,123,131,132,136,137,139,146,151,152,154,155,156,157,159,161,162,163,164,165 +0403_00470 90,91,104,113,123,127,131,132,139,143,144,146,147,150,152,154,155,157,159,162,163,164,165 +0403_00471 53,89,113,123,127,131,139,140,143,144,146,150,152,154,157,159,162,163,164,165 +0403_00472 65,82,83,90,91,92,96,100,104,105,108,110,111,113,116,117,121,127,131,137,139,142,143,147,151,152,153,154,155,156,157,158,159,160,161,162,163,164,165 +0403_00473 54,75,79,82,83,84,85,90,91,92,95,96,100,104,110,111,117,118,121,122,123,128,129,131,136,137,138,139,140,142,146,147,148,150,151,153,154,155,156,157,158,159,161,162,163,164,165 +0403_00474 74,90,104,115,116,123,132,139,147,149,154,155,157,159,160,164 +0403_00475 25,33,36,38,43,47,53,55,58,60,61,65,67,69,73,77,78,80,81,83,84,86,88,90,91,94,96,97,102,104,106,111,112,117,119,120,121,124,129,130,131,133,135,136,137,138,142,147,148,151,153,155,156,158,159,161,162,164,165 +0403_00476 54,90,92,95,104,108,110,111,117,123,131,136,139,146,151,154,155,156,157,158,159,160,161,162,163,164,165 +0403_00477 54,65,83,90,91,92,95,96,104,105,108,110,111,117,121,123,131,136,137,139,142,146,151,154,155,156,157,158,159,160,161,162,163,164,165 +0403_00478 54,65,83,90,91,92,95,96,104,105,108,110,111,117,121,123,131,136,137,139,142,146,151,154,155,156,157,158,159,160,161,162,163,164,165 +0403_00479 65,95,98,105,121,123,125,137,139,145,154,156,157,159,161,162,163,164,165 +0403_00480 29,38,43,48,50,53,54,57,62,65,66,69,72,74,75,76,77,79,80,81,82,83,84,85,88,89,90,91,92,95,96,97,98,99,100,102,104,105,106,109,110,111,112,115,117,118,120,121,122,124,126,127,128,129,130,131,132,133,135,136,137,138,139,140,141,142,143,146,147,148,149,150,151,152,153,154,155,156,157,158,159,160,161,162,163,164,165 +0403_00481 53,54,66,74,82,89,90,95,100,104,109,112,113,116,127,131,132,138,139,141,143,144,146,149,150,151,152,153,155,156,157,158,159,160,161,162,163,164,165 +0403_00482 89,113,123,126,127,139,143,146,152,154,157,159,160,162,163,164,165 +0403_00483 65,83,90,91,96,104,105,121,123,131,132,137,139,147,151,154,155,156,157,159,161,162,163,164,165 +0403_00484 54,72,90,91,99,113,123,125,126,127,131,132,136,139,140,143,144,145,146,150,152,154,155,157,159,162,163,164,165 +0403_00485 53,89,113,127,131,139,143,144,146,150,152,154,157,159,160,162,163,164,165 +0403_00486 154,162,163,164,165 +0403_00487 82,109,139,153,155,157,162,163,164,165 +0403_00488 54,65,83,90,91,92,95,96,104,105,108,110,111,117,121,123,131,132,136,137,139,142,146,151,154,155,156,157,158,159,160,161,162,163,164,165 +0403_00489 53,84,89,92,97,110,113,117,127,131,139,143,144,150,151,152,154,156,157,158,159,161,162,163,164,165 +0403_00490 113,123,127,131,139,143,144,146,150,152,154,157,159,160,162,163,164,165 +0403_00491 53,54,57,62,72,89,90,98,104,105,113,125,127,131,132,137,139,140,143,144,145,146,150,152,157,159,162,163,164,165 +0403_00492 54,72,74,82,84,90,92,95,97,100,104,109,110,111,113,116,117,126,127,131,132,138,139,142,143,146,149,151,152,153,154,155,156,157,158,159,160,161,162,163,164,165 +0403_00493 38,47,59,64,65,77,79,80,81,83,88,93,96,98,105,120,121,137,142,151,156,160,161,162,163,165 +0403_00494 54,82,90,91,92,95,100,104,108,110,111,114,115,116,117,118,123,128,129,131,132,136,139,146,147,151,153,154,155,156,157,158,159,160,161,164 +0403_00495 99,123,139,154,157,159,162,163,164,165 +0403_00496 99,123,139,154,157,159,162,163,164,165 +0403_00497 54,65,79,83,84,90,91,92,95,96,104,105,110,111,117,121,131,137,142,151,154,155,156,158,161,162,163,164,165 +0403_00498 66,83,89,90,91,92,96,104,110,111,112,114,115,116,117,121,127,132,136,137,143,149,150,151,154,155,156,158,159,160,161,164,165 +0403_00499 65,82,83,84,90,91,96,100,104,105,111,121,131,137,142,147,151,153,155,156,158,161,162,163,165 +0403_00500 54,82,90,92,95,100,104,110,111,117,123,128,129,131,132,136,139,146,147,151,153,154,155,156,157,158,159,161,162,163,164,165 +0403_00501 38,54,57,62,65,72,75,77,79,80,83,84,85,86,88,89,90,91,92,93,95,96,97,98,105,110,115,117,120,121,122,127,131,132,133,135,137,139,142,143,146,148,150,151,152,153,155,156,157,158,159,160,161,162,163,164,165 +0403_00502 74,85,86,93,100,111,113,115,116,122,127,139,143,147,148,149,152,153,155,157,158,160,161,162,163,164,165 +0403_00503 65,82,83,84,90,91,93,96,100,104,105,111,113,121,126,127,131,137,142,143,147,151,152,153,155,156,157,158,160,161,162,163,164,165 +0403_00504 53,89,113,123,127,131,139,143,144,146,150,152,154,157,159,160,162,163,164,165 +0403_00505 37,38,53,54,65,72,75,77,79,80,82,85,89,90,91,92,95,97,98,100,104,105,106,109,110,113,117,120,121,122,127,128,131,132,136,137,138,139,140,142,143,144,145,146,148,149,150,151,152,153,154,155,156,157,158,159,160,161,162,163,164,165 +0403_00506 54,82,92,95,99,100,104,110,117,123,131,132,136,139,146,151,153,154,155,156,157,158,159,161,162,163,164,165 +0403_00507 79,82,84,85,86,91,92,100,104,108,110,111,114,116,117,122,129,131,133,135,138,142,147,148,149,151,153,154,155,156,158,160,161,162,163,164,165 +0403_00508 65,83,84,90,91,92,96,104,105,110,111,117,121,131,132,137,142,151,154,155,156,158,161,162,163,164,165 +0403_00509 113,127,139,143,152,154,157,159,162,163,164,165 +0403_00510 53,54,57,62,72,89,98,105,113,125,127,131,137,139,140,143,144,145,146,150,152,154,157,159,162,163,164,165 +0403_00511 25,41,43,65,77,78,79,80,82,83,86,88,90,91,93,96,100,104,106,108,111,116,119,120,121,129,131,137,138,142,144,147,149,150,151,153,155,156,158,160,161,162,165 +0403_00512 65,82,83,86,90,91,93,96,100,104,105,111,115,116,121,131,137,142,147,151,153,155,156,158,160,161,162,163,165 +0403_00513 53,54,57,72,82,89,90,91,98,109,113,123,125,126,127,131,132,137,139,140,143,144,145,146,147,150,152,153,154,155,157,159,162,163,164,165 +0403_00514 82,100,110,117,151,153,154,155,158,161,162,163,164,165 +0403_00515 65,83,90,91,96,104,105,118,121,123,131,132,137,139,147,151,154,155,156,157,159,161,162,163,164,165 +0403_00516 53,54,79,84,90,92,93,95,97,104,108,110,111,117,123,126,131,132,136,139,140,142,146,151,154,155,156,157,158,159,160,161,162,163,164,165 +0403_00517 50,53,65,76,80,83,90,91,96,99,104,105,108,116,118,120,121,123,131,132,136,137,139,140,141,142,144,146,147,149,150,151,154,155,156,157,159,160,161,162,164,165 +0403_00518 8,11,19,36,47,54,66,74,79,81,83,84,85,88,92,95,96,97,105,110,112,117,120,121,122,123,127,131,133,136,137,139,140,142,143,146,148,149,150,151,154,156,157,158,159,160,161,162,163,164,165 +0403_00519 21,24,36,38,43,45,47,49,56,63,65,70,71,74,76,77,79,81,82,83,85,86,88,90,91,93,94,96,97,99,100,102,104,108,111,115,119,120,121,122,124,128,129,130,131,137,138,141,142,147,148,149,151,153,155,156,158,159,160,161,162,164,165 +0403_00520 54,72,113,127,131,139,143,144,150,152,157,159,160,162,163,164,165 +0403_00521 53,54,65,83,95,96,97,105,113,121,127,131,137,139,143,151,152,156,157,161,162,163,164,165 +0403_00522 90,114,123,139,154,155,157,159,160,162,163,164,165 +0403_00523 54,84,89,93,95,113,126,127,131,139,141,143,144,146,149,150,151,152,156,157,158,159,160,161,162,163,164,165 +0403_00524 54,72,113,127,131,139,143,144,150,152,157,159,160,162,163,164,165 +0403_00525 90,91,104,118,123,132,139,147,154,155,157,159,162,163,164,165 +0403_00526 82,90,91,104,109,118,123,128,129,131,132,139,146,147,153,154,155,157,159,164 +0403_00527 32,33,51,55,58,59,60,61,64,67,69,73,75,79,81,82,83,84,85,86,88,89,90,91,92,93,94,96,97,100,102,106,108,110,111,112,113,114,116,117,118,121,122,124,126,127,128,129,130,131,136,137,138,140,142,143,144,146,147,148,149,150,151,152,153,154,155,156,157,158,159,160,161,162,163,164,165 +0403_00528 93,113,116,123,126,127,132,139,143,146,152,154,155,157,159,160,162,163,164,165 +0403_00529 14,36,67,81,83,88,90,91,96,104,118,120,123,124,128,129,132,137,139,147,153,154,155,157,159,164,165 +0403_00530 65,95,98,105,113,121,125,127,137,139,143,145,152,156,157,161,162,163,164,165 +0403_00531 65,83,96,97,105,121,137,151,154,156,161,162,163,164,165 +0403_00532 65,82,83,90,91,92,93,96,100,104,105,108,110,111,113,116,117,121,126,127,131,137,142,143,147,149,151,152,153,154,155,156,157,158,159,160,161,162,163,164,165 +0403_00533 21,24,38,43,45,49,56,57,63,70,71,74,76,77,79,82,83,85,86,88,90,91,93,94,95,96,97,99,100,102,104,108,111,115,119,122,124,128,129,130,131,132,137,138,141,142,146,147,148,149,151,152,153,155,156,158,159,160,161,162,164,165 +0403_00534 89,93,113,126,127,139,143,146,149,152,157,159,160,162,163,164,165 +0403_00535 90,91,104,108,114,115,116,118,123,128,129,132,139,147,154,155,157,159,160,164 +0403_00536 53,89,99,113,125,127,131,139,143,145,146,152,157,159,162,163,164,165 +0403_00537 72,93,113,123,126,127,139,140,143,144,146,149,150,152,154,157,159,160,162,163,164,165 +0403_00538 54,72,90,91,104,108,114,115,116,118,123,128,129,131,132,139,146,147,152,154,155,157,159,160,164 +0403_00539 65,82,83,90,91,96,104,105,109,121,131,132,137,139,147,151,153,155,156,157,161,162,163,164,165 +0403_00540 53,54,57,62,72,82,89,90,91,93,98,105,109,113,120,123,125,126,127,131,132,137,139,140,143,144,145,146,149,150,152,153,154,155,157,159,160,162,163,164,165 +0403_00541 65,83,90,91,96,105,121,132,137,151,154,155,156,161,162,163,164,165 +0403_00542 24,49,56,63,70,71,89,94,95,102,113,119,122,124,127,130,133,135,139,143,144,146,148,150,152,156,157,158,159,160,161,162,163,164,165 +0403_00543 53,89,105,113,123,125,127,131,139,143,144,145,146,150,152,154,157,159,162,163,164,165 +0403_00544 90,91,108,114,115,118,123,128,129,139,147,149,154,155,157,159,160,164 +0403_00545 41,65,83,90,91,96,105,111,121,137,142,151,155,156,161,162,163,165 +0403_00546 32,33,37,43,51,55,58,59,60,61,64,67,69,73,77,81,82,88,89,90,91,94,97,100,102,104,106,110,111,112,114,115,116,117,118,124,130,131,136,142,146,147,148,149,151,153,154,155,156,158,159,160,161,162,163,164,165 +0403_00547 83,92,96,105,110,117,121,127,135,137,143,144,150,151,154,156,158,160,161,162,163,164,165 +0403_00548 90,91,104,118,123,129,132,139,147,154,155,157,159,162,163,164,165 +0403_00549 54,79,82,84,86,88,90,91,92,95,100,104,108,110,111,114,115,116,117,118,123,128,129,131,132,136,138,139,140,142,146,147,151,153,154,155,156,157,158,159,160,161,164 +0403_00550 84,109,114,123,126,133,135,151,153,154,155,156,157,158,159,160,161,162,163,164,165 +0403_00551 54,72,74,82,89,90,92,95,97,100,104,109,110,111,113,114,115,116,117,126,127,131,132,133,135,136,138,139,140,141,142,143,144,146,147,149,150,151,152,153,154,155,156,157,158,159,160,161,162,163,164,165 +0403_00552 38,52,62,65,69,70,74,77,79,80,83,85,91,92,94,95,96,100,108,110,111,114,115,116,117,118,120,121,122,123,124,125,128,129,130,131,132,136,137,139,141,142,144,145,146,147,148,149,150,151,153,154,155,156,157,158,159,160,161,162,163,164,165 +0403_00553 14,36,67,81,83,84,88,90,91,92,96,104,110,111,117,118,120,124,128,129,132,137,147,151,153,154,155,156,158,161,164,165 +0403_00554 123,125,136,139,145,146,152,154,157,159,160,162,163,164,165 +0403_00555 54,66,72,90,91,96,104,105,108,112,113,115,116,118,127,128,129,131,132,139,143,144,145,146,147,150,152,157,159,160,162,163,164,165 +0403_00556 1,90,91,104,108,112,114,115,116,118,123,128,129,132,139,147,154,155,157,159,160,164 +0403_00557 54,82,90,91,92,95,100,104,108,110,111,114,115,116,117,118,123,128,129,131,132,136,139,146,147,151,153,154,155,156,157,158,159,160,161,164 +0403_00558 65,83,96,105,121,137,151,156,161,162,163,165 +0403_00559 38,50,54,65,74,76,77,79,80,82,83,91,96,98,99,100,105,116,120,121,131,133,135,137,142,149,151,153,155,156,158,160,161,162,163,165 +0403_00560 65,77,79,83,96,105,120,121,137,142,144,149,150,151,156,160,161,162,163,165 +0403_00561 90,91,104,108,114,115,116,118,123,128,129,132,139,147,154,155,157,159,160,164 +0403_00562 65,83,84,90,91,95,96,104,105,109,111,114,121,123,126,128,131,137,142,151,153,154,155,156,157,158,159,160,161,162,163,164,165 +0403_00563 82,90,91,104,109,118,123,128,129,131,132,139,146,147,153,154,155,157,159,164 +0403_00564 65,83,90,91,93,96,105,116,121,123,126,132,137,151,154,155,156,157,159,160,161,162,163,164,165 +0403_00565 26,50,53,66,72,76,82,89,90,91,96,99,104,105,108,109,112,115,116,118,127,128,129,131,132,136,139,140,143,145,146,147,149,150,152,153,154,155,157,159,160,163,164,165 +0403_00566 57,62,89,93,98,105,113,125,126,127,137,139,140,143,144,145,146,150,152,154,157,159,160,162,163,164,165 +0403_00567 30,49,74,85,86,89,93,95,100,108,112,114,115,116,118,122,123,126,128,129,132,136,140,141,146,147,148,149,152,153,154,155,157,158,159,160,161,164 +0403_00568 66,90,91,96,104,105,108,112,115,116,118,123,127,128,129,131,132,139,140,141,143,145,146,147,149,150,152,154,155,157,159,160,163,164,165 +0403_00569 26,50,53,66,72,76,82,89,90,91,96,99,104,105,108,109,112,115,116,118,127,128,129,131,132,136,139,140,143,145,146,147,149,150,152,153,154,155,157,159,160,163,164,165 +0403_00570 39,40,48,51,55,58,59,60,61,64,67,69,73,81,88,102,105,106,112,124,125,130,131,133,135,136,139,145,146,148,151,156,158,159,161,162,163,164,165 +0403_00571 109,113,114,115,123,126,127,132,139,143,146,147,152,153,154,155,157,159,160,162,163,164,165 +0403_00572 65,83,90,91,96,105,108,109,114,121,123,126,129,132,137,151,153,154,155,156,157,159,160,161,162,163,164,165 +0403_00573 50,54,76,79,84,90,92,95,97,99,104,109,110,111,114,116,117,123,126,127,128,131,132,133,136,140,141,142,143,146,149,150,151,152,153,154,155,156,157,158,159,160,161,163,164,165 +0403_00574 39,40,48,51,53,55,58,60,61,66,67,69,73,82,88,90,91,92,96,97,100,102,104,105,106,108,110,111,112,115,116,117,118,124,127,128,129,130,131,132,136,138,139,140,141,143,145,146,147,148,149,150,151,152,153,154,155,156,157,158,159,160,161,163,164,165 +0403_00575 26,50,66,72,76,82,91,96,99,104,105,108,109,112,115,116,118,127,128,129,131,132,136,139,140,143,145,146,147,149,150,152,153,154,155,157,159,160,163,164,165 +0403_00576 34,50,76,99,116,127,132,143,149,150,152,154,160,163,164,165 +0403_00577 74,115,123,139,141,149,154,155,157,159,160,162,163,164,165 +0403_00578 26,50,66,72,76,89,90,91,96,99,104,105,108,109,112,115,116,118,123,126,127,128,129,131,132,136,139,140,141,143,145,146,147,149,150,152,153,154,155,157,159,160,163,164,165 +0403_00579 38,52,62,65,66,69,70,75,77,78,79,80,83,85,92,94,95,96,97,100,105,110,111,112,114,115,116,117,118,119,120,121,122,124,125,127,128,129,130,137,142,143,144,145,147,148,150,151,153,154,155,156,158,160,161,162,163,164,165 +0403_00580 26,50,53,66,72,76,82,89,90,91,96,99,104,105,108,109,112,115,116,118,127,128,129,131,132,136,139,140,143,145,146,147,149,150,152,153,154,155,157,159,160,163,164,165 +0403_00581 90,104,108,114,115,116,118,123,128,129,132,139,147,149,154,155,157,159,160,164 +0403_00582 72,93,99,113,126,127,139,143,144,149,150,152,157,159,160,162,163,164,165 +0403_00583 1,90,91,104,108,112,114,115,116,118,123,128,129,132,139,147,154,155,157,159,160,164 +0403_00584 90,91,104,108,114,115,116,118,123,128,129,132,139,147,154,155,157,159,160,164 diff --git a/processed_data/0403/0403_fingerprints_maccs_isomeric_success.tsv b/processed_data/0403/0403_fingerprints_maccs_isomeric_success.tsv new file mode 100644 index 000000000..68ca69565 --- /dev/null +++ b/processed_data/0403/0403_fingerprints_maccs_isomeric_success.tsv @@ -0,0 +1,585 @@ +id bits.on +0403_00001 29,43,48,69,72,89,102,106,112,124,126,127,130,131,136,139,140,143,146,148,150,152,157,159,163,164,165 +0403_00002 29,43,48,53,54,57,69,72,83,89,90,91,96,102,104,106,109,112,123,124,126,127,128,130,131,132,136,137,138,139,140,143,146,148,150,152,153,155,157,159,164,165 +0403_00003 90,91,104,123,131,132,136,139,140,146,154,155,157,159,164 +0403_00004 53,54,66,72,89,90,91,104,112,123,131,132,136,139,140,146,152,154,155,157,159,164 +0403_00005 53,54,72,89,90,91,104,123,131,132,136,139,140,146,152,154,155,157,159,164 +0403_00006 50,76,90,91,99,104,123,131,132,136,139,140,146,154,155,157,159,164 +0403_00007 50,76,90,91,99,104,123,131,132,136,139,140,146,154,155,157,159,164 +0403_00008 29,38,43,48,49,53,54,57,62,65,69,72,75,77,79,80,83,84,85,89,90,91,92,95,96,97,98,102,105,106,109,110,112,117,120,121,122,123,124,125,126,127,130,131,132,133,135,136,137,138,139,140,142,143,145,146,148,150,151,152,153,154,155,156,157,158,159,161,162,163,164,165 +0403_00009 29,43,48,53,54,69,72,89,90,91,102,104,106,109,112,123,124,126,130,131,132,136,139,140,146,148,152,153,154,155,157,159,164 +0403_00010 29,37,38,43,48,53,54,57,62,65,69,72,75,77,80,83,84,85,89,90,91,92,95,96,97,98,102,106,109,110,112,113,117,120,121,122,124,126,127,130,131,132,133,135,136,137,139,140,142,143,144,146,148,150,151,152,153,154,155,156,157,158,159,161,162,163,164,165 +0403_00011 29,37,38,43,48,53,54,57,62,65,69,72,75,77,80,83,84,85,89,90,91,92,95,96,97,98,102,106,109,110,112,113,117,120,121,122,124,126,127,130,131,132,133,135,136,137,139,140,142,143,144,146,148,150,151,152,153,154,155,156,157,158,159,161,162,163,164,165 +0403_00012 29,43,48,53,69,72,82,89,90,91,102,106,109,112,123,124,126,130,131,132,136,139,140,146,148,152,153,154,155,157,159,164 +0403_00013 29,34,43,48,69,72,76,99,102,106,112,123,124,126,130,131,136,139,140,146,148,152,154,157,159,164 +0403_00014 29,43,48,54,69,72,89,90,102,104,106,109,112,123,124,126,130,131,132,136,139,140,146,148,152,153,154,155,157,159,164 +0403_00015 29,37,38,43,48,53,54,57,62,65,69,72,75,77,79,80,83,85,89,90,91,92,95,96,97,98,102,105,106,109,110,112,113,117,120,121,122,124,126,127,130,131,132,133,136,137,139,140,142,143,146,148,150,151,152,153,154,155,156,157,158,159,161,162,163,164,165 +0403_00016 29,43,48,54,69,72,89,90,91,102,104,106,109,112,124,126,128,130,131,132,136,138,139,140,146,148,152,153,154,155,157,159,164 +0403_00017 29,37,43,48,53,54,57,62,65,69,72,75,77,80,83,85,89,90,91,92,95,96,97,98,102,106,109,110,112,113,117,120,121,122,124,126,127,130,131,132,133,136,137,139,140,142,143,144,146,148,150,151,152,153,154,155,156,157,158,159,161,162,163,164,165 +0403_00018 29,38,43,48,57,62,65,69,72,75,77,79,80,83,84,85,89,90,91,92,95,96,97,98,102,105,106,109,110,112,117,120,121,122,124,126,127,130,131,132,133,135,136,137,139,140,142,143,146,148,150,151,152,153,155,156,157,158,159,161,162,163,164,165 +0403_00019 53,54,72,89,90,104,123,131,132,136,139,140,146,152,154,155,157,159,164 +0403_00020 53,54,72,89,90,104,123,131,132,136,139,140,146,152,154,155,157,159,164 +0403_00021 53,54,72,89,90,104,123,131,132,136,139,140,146,152,154,155,157,159,164 +0403_00022 29,37,48,53,54,57,62,65,69,72,75,77,80,83,85,89,90,91,92,95,96,97,98,102,106,109,110,112,113,117,120,121,122,123,124,126,127,130,131,132,133,136,137,139,140,142,143,144,145,146,148,150,151,152,153,154,155,156,157,158,159,161,162,163,164,165 +0403_00023 29,43,48,54,69,84,89,90,95,102,104,106,109,111,112,123,124,126,130,131,136,139,140,146,148,151,153,154,155,156,157,158,159,161,164 +0403_00024 29,43,48,54,69,84,89,90,95,102,104,106,109,111,112,123,124,126,130,131,136,139,140,146,148,151,153,154,155,156,157,158,159,161,164 +0403_00025 29,43,48,53,54,69,72,82,89,90,91,102,104,106,109,112,124,126,130,131,132,136,138,139,140,146,148,152,153,154,155,157,159,164 +0403_00026 29,43,48,53,54,69,72,89,90,91,102,104,106,109,112,124,126,130,131,132,136,139,140,146,148,152,153,154,155,157,159,164 +0403_00027 53,54,66,72,89,90,104,112,115,123,131,132,136,139,140,146,152,154,155,157,159,160,164 +0403_00028 53,89,91,104,123,131,132,136,139,140,146,152,154,155,157,159,164 +0403_00029 29,43,48,53,54,57,69,72,83,89,90,91,96,102,106,109,112,123,124,126,127,130,131,132,137,139,140,143,146,148,150,152,153,155,157,159,164,165 +0403_00030 54,72,90,91,104,123,131,132,136,139,140,146,147,152,154,155,157,159,164 +0403_00031 29,37,43,48,53,54,57,62,65,69,72,75,77,80,83,85,89,90,91,92,95,96,97,98,102,106,109,110,112,113,117,120,121,122,124,126,127,130,131,132,133,136,137,139,140,142,143,144,146,148,150,151,152,153,154,155,156,157,158,159,161,162,163,164,165 +0403_00032 53,54,72,89,123,131,136,139,140,146,152,154,157,159,164 +0403_00033 53,54,72,89,123,131,136,139,140,146,152,154,157,159,164 +0403_00034 72,90,91,104,123,131,132,136,139,140,146,147,152,154,155,157,159,164 +0403_00035 53,89,123,131,136,139,140,146,154,157,159,160,164 +0403_00036 53,89,104,123,131,132,136,139,140,146,154,155,157,159,164 +0403_00037 90,104,123,131,132,136,139,140,146,147,154,155,157,159,164 +0403_00038 99,123,131,136,139,140,146,154,157,159,164 +0403_00039 99,123,131,136,139,140,146,154,157,159,164 +0403_00040 72,123,136,139,146,152,154,157,159,160,164 +0403_00041 53,66,89,91,104,112,115,123,131,132,136,139,140,146,152,154,155,157,159,160,164 +0403_00042 53,54,90,92,95,97,104,108,110,111,117,123,131,132,136,139,140,146,151,154,155,156,157,158,159,160,161,164 +0403_00043 54,72,90,91,104,118,123,131,132,136,139,140,146,147,152,154,155,157,159,164 +0403_00044 90,91,104,118,123,131,132,136,139,140,146,147,154,155,157,159,164 +0403_00045 90,104,115,123,131,132,136,139,140,146,154,155,157,159,160,164 +0403_00046 53,89,90,114,123,131,136,139,140,146,154,155,157,159,160,164 +0403_00047 29,37,43,48,53,57,62,65,69,72,75,77,80,83,85,89,90,91,92,96,97,98,102,104,106,109,110,111,112,113,117,120,121,122,124,126,127,128,129,130,131,132,133,136,137,139,140,142,143,144,146,148,150,151,152,153,154,155,156,157,158,159,161,162,163,164,165 +0403_00048 53,72,89,123,131,136,139,140,146,152,154,157,159,164 +0403_00049 25,29,38,43,48,53,54,57,62,65,69,72,75,77,79,80,83,84,85,89,90,91,92,95,96,97,98,102,105,106,109,110,112,113,117,120,121,122,124,126,127,130,131,132,133,135,136,137,139,140,142,143,146,148,150,151,152,153,154,155,156,157,158,159,161,162,163,164,165 +0403_00050 53,54,72,89,123,131,136,139,140,146,152,154,157,159,164 +0403_00051 53,54,72,89,123,131,136,139,140,146,152,154,157,159,164 +0403_00052 25,29,43,48,53,69,77,78,84,85,86,90,93,94,95,97,100,102,104,106,112,115,117,119,122,123,124,130,131,132,136,139,140,142,146,148,151,153,154,155,156,157,158,159,160,161,164 +0403_00053 29,43,48,53,69,72,82,89,90,91,102,106,109,112,124,126,130,131,132,138,139,140,146,148,152,153,155,157,159,164 +0403_00054 29,37,38,43,48,53,57,62,65,69,72,75,77,80,83,84,85,89,90,92,96,97,98,102,104,106,109,110,111,112,113,117,120,121,122,124,126,127,128,129,130,131,132,133,135,136,137,139,140,142,143,144,146,148,150,151,152,153,154,155,156,157,158,159,161,162,163,164,165 +0403_00055 72,90,91,104,118,123,131,132,136,139,140,146,147,152,154,155,157,159,164 +0403_00056 90,91,104,118,123,129,131,132,136,139,140,146,147,154,155,157,159,164 +0403_00057 90,91,104,115,116,123,131,132,136,139,140,146,147,154,155,157,159,160,164 +0403_00058 91,104,115,123,131,132,136,139,140,146,154,155,157,159,160,164 +0403_00059 90,91,93,104,108,116,118,123,126,132,136,139,140,146,147,154,155,157,159,160,164 +0403_00060 53,72,82,88,90,123,131,132,136,139,146,152,153,154,155,157,159,164 +0403_00061 29,43,48,53,54,57,69,72,89,90,91,98,102,106,109,112,123,124,126,127,130,131,132,137,139,140,143,146,148,150,152,153,155,157,159,163,164,165 +0403_00062 29,43,48,53,54,57,69,72,82,89,90,91,98,102,106,109,112,123,124,126,127,130,131,132,137,139,140,143,146,148,150,152,153,155,157,159,163,164,165 +0403_00063 29,43,48,53,69,89,102,104,106,112,123,124,130,131,132,136,139,140,146,148,153,154,155,157,159,164 +0403_00064 29,38,43,48,53,54,57,62,65,69,72,75,77,79,80,83,85,89,90,91,92,95,96,97,98,102,105,106,109,110,112,113,117,120,121,122,124,126,127,130,131,132,133,136,137,139,140,142,143,146,148,150,151,152,153,154,155,156,157,158,159,161,162,163,164,165 +0403_00065 39,40,48,51,53,54,55,58,60,61,67,69,73,84,88,90,95,97,102,104,106,111,112,123,124,130,131,132,136,139,140,146,148,151,153,154,155,156,157,158,159,161,164 +0403_00066 34,50,76,90,99,104,123,131,132,136,139,140,146,154,155,157,159,164 +0403_00067 50,76,99,123,131,136,139,140,146,154,157,159,160,164 +0403_00068 25,29,38,43,48,53,54,57,62,65,69,72,75,77,79,80,83,84,85,89,90,91,92,95,96,97,98,102,105,106,109,110,112,113,117,120,121,122,124,126,127,130,131,132,133,135,136,137,139,140,142,143,146,148,150,151,152,153,154,155,156,157,158,159,161,162,163,164,165 +0403_00069 53,54,84,89,95,123,131,136,139,140,146,151,154,156,157,158,159,161,164 +0403_00070 50,76,91,99,104,115,123,131,132,136,139,140,146,154,155,157,159,160,164 +0403_00071 29,37,43,48,54,57,62,65,69,72,75,77,80,83,85,89,90,91,92,95,96,97,98,102,106,109,110,112,113,117,120,121,122,124,126,127,130,131,132,133,136,137,139,140,142,143,144,146,148,150,151,152,153,154,155,156,157,158,159,161,162,163,164,165 +0403_00072 29,38,43,48,53,54,57,62,65,69,72,75,77,79,80,83,85,89,90,91,92,95,96,97,98,102,105,106,109,110,112,113,117,120,121,122,124,126,127,130,131,132,133,136,137,139,140,142,143,146,148,150,151,152,153,154,155,156,157,158,159,161,162,163,164,165 +0403_00073 54,90,91,92,95,104,108,110,111,117,123,131,132,136,139,140,146,147,151,154,155,156,157,158,159,160,161,164 +0403_00074 53,54,84,90,95,97,104,111,123,131,132,136,139,140,146,151,154,155,156,157,158,159,161,164 +0403_00075 53,54,84,90,95,97,104,111,123,131,132,136,139,140,146,151,154,155,156,157,158,159,161,164 +0403_00076 72,136,149,152,154,159,160,164 +0403_00077 54,84,90,91,95,104,111,123,131,132,136,139,140,146,147,151,154,155,156,157,158,159,161,164 +0403_00078 29,43,48,53,54,57,69,72,84,89,90,91,95,97,98,102,106,109,112,123,124,126,127,130,131,132,133,137,139,140,143,146,148,150,151,152,153,155,156,157,158,159,161,163,164,165 +0403_00079 53,54,72,82,89,90,91,109,123,131,132,136,139,140,146,152,153,154,155,157,159,164 +0403_00080 54,84,90,91,95,104,111,118,123,131,132,136,139,140,146,147,151,154,155,156,157,158,159,161,164 +0403_00081 54,84,90,91,95,104,111,118,123,131,132,136,139,140,146,147,151,154,155,156,157,158,159,161,164 +0403_00082 53,54,57,72,89,98,123,127,131,137,139,140,143,146,150,152,154,157,159,163,164,165 +0403_00083 54,90,91,93,95,104,108,111,116,123,131,132,136,139,140,146,147,151,154,155,156,157,158,159,160,161,164 +0403_00084 53,54,57,72,89,98,123,127,131,137,139,140,143,146,150,152,154,157,159,163,164,165 +0403_00085 82,84,90,91,100,104,111,118,123,129,131,132,139,147,151,153,154,155,157,158,159,161,164 +0403_00086 37,38,43,53,54,77,80,84,95,97,106,110,117,123,131,136,139,140,142,146,151,154,156,157,158,159,161,164 +0403_00087 90,91,104,118,123,128,129,131,132,136,139,140,146,147,154,155,157,159,164 +0403_00088 65,95,97,98,121,123,131,136,137,139,140,144,146,150,154,156,157,159,161,162,163,164,165 +0403_00089 29,37,48,53,54,57,62,65,69,72,75,77,80,82,83,85,89,90,91,92,95,96,97,98,102,106,109,110,112,113,117,120,121,122,123,124,126,127,130,131,132,133,136,137,138,139,140,142,143,144,145,146,148,150,151,152,153,154,155,156,157,158,159,161,162,163,164,165 +0403_00090 90,91,104,115,116,123,129,131,132,136,139,140,146,147,154,155,157,159,160,164 +0403_00091 29,37,48,53,54,57,62,65,69,72,75,77,80,82,83,85,89,90,91,92,95,96,97,98,102,106,109,110,112,113,117,120,121,122,123,124,126,127,130,131,132,133,136,137,138,139,140,142,143,144,145,146,148,150,151,152,153,154,155,156,157,158,159,161,162,163,164,165 +0403_00092 29,37,48,53,54,57,62,65,69,72,75,77,80,82,83,85,89,90,91,92,95,96,97,98,102,106,109,110,112,113,117,120,121,122,123,124,126,127,130,131,132,133,136,137,138,139,140,142,143,144,145,146,148,150,151,152,153,154,155,156,157,158,159,161,162,163,164,165 +0403_00093 29,43,48,53,69,82,84,90,97,100,102,104,106,111,112,124,130,131,132,138,139,146,147,148,151,153,155,158,159,161,164 +0403_00094 40,51,53,54,55,58,60,61,67,69,73,84,88,90,95,97,102,104,111,123,124,130,131,132,136,139,140,146,148,151,153,154,155,156,157,158,159,161,164 +0403_00095 29,38,43,48,49,53,54,57,62,65,69,72,75,77,79,80,83,84,85,89,90,91,92,95,96,97,98,102,105,106,109,110,112,117,120,121,122,124,125,126,127,130,131,132,133,135,136,137,138,139,140,142,143,145,146,148,150,151,152,153,154,155,156,157,158,159,161,162,163,164,165 +0403_00096 37,43,53,65,77,80,89,92,97,98,106,110,113,117,120,121,123,127,131,136,137,139,140,142,143,144,146,150,151,154,156,157,159,161,162,163,164,165 +0403_00097 25,43,77,78,84,90,91,95,97,104,106,111,119,123,131,132,136,139,140,142,146,151,154,155,156,157,158,159,161,164 +0403_00098 29,43,48,69,82,84,90,91,95,100,102,104,106,109,111,112,124,126,130,131,132,138,139,140,146,147,148,151,153,155,157,158,159,161,164 +0403_00099 123,131,136,139,140,144,146,150,154,157,159,162,163,164,165 +0403_00100 29,38,43,48,53,54,57,62,65,69,72,75,77,79,80,83,84,85,89,90,91,92,95,96,97,98,102,105,106,109,110,112,117,120,121,122,124,126,127,130,131,132,133,135,136,137,139,140,142,143,146,148,150,151,152,153,155,156,157,158,159,161,162,163,164,165 +0403_00101 53,54,72,82,89,90,104,109,123,131,132,139,140,146,152,153,154,155,157,159,164 +0403_00102 25,29,38,43,48,53,57,62,65,69,72,75,77,79,80,83,84,85,89,90,92,95,96,97,98,102,104,105,106,109,110,111,112,113,117,120,121,122,124,126,127,128,129,130,131,132,133,135,136,137,139,140,142,143,146,148,150,151,152,153,154,155,156,157,158,159,161,162,163,164,165 +0403_00103 53,54,72,82,89,90,91,104,109,123,131,132,139,140,146,152,153,154,155,157,159,164 +0403_00104 29,37,38,43,48,57,62,65,69,72,75,77,80,83,84,85,89,90,92,96,97,98,102,104,106,109,110,111,112,113,117,120,121,122,124,126,127,128,129,130,131,132,133,135,136,137,139,140,142,143,144,146,148,150,151,152,153,154,155,156,157,158,159,161,162,163,164,165 +0403_00105 39,40,48,53,54,55,57,58,60,61,67,69,72,73,84,88,89,90,91,95,97,98,102,106,109,112,123,124,126,127,130,131,132,133,136,137,139,140,143,146,148,150,151,152,153,155,156,157,158,159,161,163,164,165 +0403_00106 53,54,72,89,113,123,127,131,139,140,143,144,146,150,152,154,157,159,162,163,164,165 +0403_00107 25,29,38,43,48,53,54,57,62,65,69,72,75,77,79,80,82,83,84,85,89,90,91,92,95,96,97,98,102,105,106,109,110,112,113,117,120,121,122,123,124,126,127,130,131,132,133,135,136,137,138,139,140,142,143,145,146,148,150,151,152,153,154,155,156,157,158,159,161,162,163,164,165 +0403_00108 54,84,90,91,95,104,111,118,123,131,136,139,140,142,146,147,151,154,155,156,157,158,159,161,164 +0403_00109 39,40,48,51,53,55,58,60,61,67,69,73,82,88,89,90,102,104,106,109,112,124,130,131,132,136,138,139,140,146,147,148,153,155,157,159,164 +0403_00110 50,53,54,72,76,89,90,91,99,104,123,127,131,132,139,140,143,146,150,152,154,157,159,163,164,165 +0403_00111 29,38,43,48,53,54,57,62,65,69,72,75,77,79,80,83,84,85,89,90,91,92,95,96,97,102,106,109,110,112,117,120,121,122,124,126,127,130,131,132,133,135,136,137,139,140,142,143,144,146,148,150,151,152,153,154,155,156,157,158,159,161,162,164,165 +0403_00112 53,54,66,72,89,90,91,104,112,123,127,131,132,139,140,143,146,150,152,154,157,159,163,164,165 +0403_00113 53,54,57,72,83,89,96,123,127,131,136,137,139,140,143,146,150,152,154,157,159,164,165 +0403_00114 53,54,57,72,76,82,83,89,91,96,99,104,109,123,127,131,132,137,139,140,143,146,150,152,153,154,155,157,159,164,165 +0403_00115 29,38,43,48,54,57,62,65,69,72,75,77,79,80,83,85,89,90,91,92,95,96,97,98,102,105,106,109,110,112,113,117,120,121,122,124,126,127,130,131,132,133,136,137,139,140,142,143,146,148,150,151,152,153,154,155,156,157,158,159,161,162,163,164,165 +0403_00116 54,82,86,93,95,100,104,115,123,131,132,139,151,153,154,155,157,158,159,160,161,164 +0403_00117 54,84,95,123,131,139,151,154,156,157,158,159,160,161,164 +0403_00118 54,84,95,123,131,139,151,154,156,157,158,159,160,161,164 +0403_00119 54,84,86,88,90,91,95,104,111,123,129,131,136,138,139,140,142,146,147,151,153,154,155,156,157,158,159,161,164 +0403_00120 53,54,72,82,89,90,91,104,109,123,131,132,139,140,146,147,152,153,154,155,157,159,164 +0403_00121 54,72,123,131,139,146,152,154,157,159,160,164 +0403_00122 54,72,123,131,139,146,152,154,157,159,160,164 +0403_00123 25,29,38,43,48,54,57,62,65,69,72,75,77,79,80,83,84,85,89,90,91,92,95,96,97,98,102,105,106,109,110,112,113,117,120,121,122,124,126,127,130,131,132,133,135,136,137,139,140,142,143,146,148,150,151,152,153,154,155,156,157,158,159,161,162,163,164,165 +0403_00124 54,84,86,88,90,91,95,104,111,123,131,132,136,138,139,140,146,151,153,154,155,156,157,158,159,161,164 +0403_00125 29,37,48,53,54,57,62,65,69,72,75,77,80,82,83,85,89,90,91,92,95,96,97,98,102,106,109,110,112,113,117,120,121,122,123,124,126,127,130,131,132,133,136,137,138,139,140,142,143,144,145,146,148,150,151,152,153,154,155,156,157,158,159,160,161,162,163,164,165 +0403_00126 29,37,48,53,54,57,62,65,69,72,75,77,80,82,83,85,89,90,91,92,95,96,97,98,102,106,109,110,112,113,117,120,121,122,123,124,126,127,130,131,132,133,136,137,138,139,140,142,143,144,145,146,148,150,151,152,153,154,155,156,157,158,159,160,161,162,163,164,165 +0403_00127 37,43,53,77,82,84,90,91,97,100,104,106,110,111,117,123,131,132,136,139,142,146,147,151,153,154,155,156,157,158,159,161,164 +0403_00128 53,54,80,84,90,92,95,97,104,110,111,117,123,131,132,136,139,142,146,151,154,155,156,157,158,159,161,164 +0403_00129 54,79,82,84,91,92,95,100,104,110,111,117,123,129,131,132,136,138,139,142,146,151,153,154,155,156,157,158,159,161,164 +0403_00130 53,54,72,82,84,89,90,91,95,97,104,109,123,131,132,139,140,146,151,152,153,154,155,156,157,158,159,161,164 +0403_00131 39,40,48,51,53,55,58,60,61,67,69,73,82,84,88,90,97,100,102,104,106,111,112,124,130,131,132,136,138,139,146,147,148,151,153,155,158,159,161,164 +0403_00132 53,54,82,84,89,90,95,104,109,111,123,131,139,146,151,153,154,155,156,157,158,159,161,164 +0403_00133 54,82,95,100,104,110,117,123,131,132,136,139,146,151,153,154,155,157,158,159,161,164 +0403_00134 29,37,38,43,48,57,62,65,69,72,75,77,80,82,83,84,85,89,91,92,95,96,97,98,102,106,109,110,112,113,117,120,121,122,124,126,127,130,131,132,133,135,136,137,139,140,142,143,144,146,148,150,151,152,153,154,155,156,157,158,159,161,162,163,164,165 +0403_00135 82,84,90,91,100,104,111,118,123,131,132,139,147,151,153,154,155,157,158,159,161,164 +0403_00136 29,30,37,38,48,49,54,57,62,65,69,72,74,75,77,80,83,84,85,86,89,90,91,92,93,95,96,97,98,100,102,106,109,110,111,112,113,115,116,117,120,121,122,124,126,127,130,131,132,133,135,136,137,138,139,140,141,142,143,144,146,147,148,149,150,151,152,153,154,155,156,157,158,159,160,161,162,163,164,165 +0403_00137 53,54,82,84,88,90,95,104,111,123,131,139,151,153,154,155,156,157,158,159,161,164 +0403_00138 29,30,48,49,54,72,74,82,85,86,89,90,93,95,100,102,104,106,109,111,112,115,116,122,124,126,128,130,131,132,138,139,140,141,146,147,148,149,152,153,155,157,158,159,160,161,164 +0403_00139 32,33,51,54,58,60,61,67,69,73,84,86,88,90,91,93,94,95,102,104,111,112,115,116,117,119,123,124,130,131,132,136,139,142,146,147,148,151,153,154,155,156,157,158,159,160,161,164 +0403_00140 40,51,53,55,58,60,61,67,69,73,82,84,88,90,97,100,102,104,111,124,130,131,132,138,139,147,148,151,153,155,158,159,161,164 +0403_00141 54,84,90,91,92,95,104,110,111,117,123,131,132,136,139,142,146,147,151,154,155,156,157,158,159,161,164 +0403_00142 50,54,72,76,89,90,99,104,123,127,131,132,136,139,140,143,146,150,152,154,157,159,163,164,165 +0403_00143 53,54,84,89,95,123,131,139,146,151,152,154,156,157,158,159,160,161,164 +0403_00144 53,54,82,84,90,91,95,97,104,109,111,123,131,132,139,146,147,151,153,154,155,156,157,158,159,161,164 +0403_00145 53,54,84,89,95,123,131,139,146,151,152,154,156,157,158,159,160,161,164 +0403_00146 82,84,90,91,95,100,104,123,129,131,132,136,139,146,147,151,152,153,154,155,157,158,159,161,164 +0403_00147 53,54,82,83,90,91,95,96,97,100,104,111,121,123,127,131,132,137,139,143,146,151,152,153,154,156,157,158,159,161,164,165 +0403_00148 53,54,82,83,90,91,95,96,97,100,104,111,121,123,127,131,132,137,139,143,146,151,152,153,154,156,157,158,159,161,164,165 +0403_00149 53,54,82,83,90,91,95,96,97,100,104,111,121,123,127,131,132,137,139,143,146,151,152,153,154,156,157,158,159,161,164,165 +0403_00150 53,54,82,83,90,91,95,96,97,100,104,111,121,123,127,131,132,137,139,143,146,151,152,153,154,156,157,158,159,161,164,165 +0403_00151 29,30,48,49,54,72,74,82,85,86,89,90,93,95,100,102,104,106,109,111,112,115,116,122,124,126,128,130,131,132,138,139,140,141,146,147,148,149,152,153,155,157,158,159,160,161,164 +0403_00152 1,53,54,57,72,82,89,90,91,98,109,112,123,127,131,132,137,138,139,140,143,146,150,152,153,155,157,159,163,164,165 +0403_00153 53,54,57,72,82,89,90,92,95,97,98,104,109,110,112,117,123,127,131,132,133,136,137,139,140,143,146,150,151,152,153,154,155,156,157,158,159,160,161,163,164,165 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39,40,48,51,53,55,58,59,60,61,64,67,69,73,81,88,89,102,106,112,113,123,124,127,130,131,136,139,140,143,144,146,148,150,152,154,157,159,162,163,164,165 +0403_00163 90,91,104,118,123,127,129,131,132,139,143,146,147,152,154,157,159,163,164,165 +0403_00164 84,92,99,110,117,123,131,136,139,146,151,154,156,157,158,159,161,164 +0403_00165 22,54,66,84,90,95,104,111,112,123,131,133,139,151,154,156,157,158,159,161,164,165 +0403_00166 29,37,43,48,57,62,65,69,72,75,77,80,83,85,89,90,91,92,96,97,98,102,104,106,109,110,111,112,113,117,120,121,122,124,126,127,128,129,130,131,132,133,136,137,139,140,142,143,144,146,148,150,151,152,153,154,155,156,157,158,159,161,162,163,164,165 +0403_00167 53,54,82,89,90,92,95,104,108,109,110,111,117,123,131,136,139,140,146,151,153,154,155,156,157,158,159,160,161,164 +0403_00168 37,43,54,77,82,84,90,91,95,100,104,106,110,111,117,118,123,131,136,139,142,146,147,151,153,154,155,156,157,158,159,161,164 +0403_00169 30,49,74,85,86,89,93,95,100,104,108,112,115,122,123,132,139,141,146,148,149,152,153,154,155,157,158,159,160,161,164 +0403_00170 54,82,84,90,91,95,100,104,111,123,129,131,132,139,142,146,147,151,152,153,154,155,156,157,158,159,161,164 +0403_00171 54,82,84,90,91,95,100,104,111,123,129,131,132,139,142,146,147,151,152,153,154,155,156,157,158,159,161,164 +0403_00172 54,84,90,91,95,97,104,109,111,118,123,126,128,129,131,132,136,139,140,146,147,151,153,154,155,156,157,158,159,161,164 +0403_00173 53,54,80,84,90,92,95,97,104,108,110,111,117,123,131,132,136,139,140,142,146,151,154,155,156,157,158,159,160,161,164 +0403_00174 74,85,86,93,95,100,104,115,122,123,132,139,148,149,153,154,155,157,158,159,160,161,164 +0403_00175 53,54,72,82,89,90,91,104,109,128,131,132,138,139,140,146,152,153,155,157,159,164 +0403_00176 54,66,74,84,95,112,123,131,139,149,151,154,156,157,158,159,160,161,164 +0403_00177 54,84,90,95,104,111,114,123,131,139,151,154,155,156,157,158,159,160,161,164 +0403_00178 53,54,72,82,89,90,91,104,109,128,131,132,138,139,140,146,152,153,155,157,159,164 +0403_00179 53,82,84,90,97,100,115,123,131,139,151,153,154,155,157,158,159,160,161,164 +0403_00180 53,54,72,82,89,90,91,104,109,128,131,132,138,139,140,146,152,153,155,157,159,164 +0403_00181 54,84,90,95,104,111,114,123,131,139,151,154,155,156,157,158,159,160,161,164 +0403_00182 30,49,74,85,86,93,100,108,111,112,115,116,118,122,123,132,141,147,148,149,153,154,155,157,158,159,160,161,164 +0403_00183 53,54,57,72,82,89,90,91,98,109,120,123,126,127,131,132,137,138,139,140,143,145,146,150,152,153,155,157,159,163,164,165 +0403_00184 54,82,84,90,91,95,100,104,111,118,123,131,139,142,147,151,153,154,155,156,157,158,159,161,164 +0403_00185 54,82,84,90,91,95,100,104,111,118,123,131,139,142,147,151,153,154,155,156,157,158,159,161,164 +0403_00186 53,54,57,72,82,84,89,90,91,95,97,98,109,123,127,131,132,133,137,139,140,143,146,150,151,152,153,155,156,157,158,159,161,163,164,165 +0403_00187 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53,84,97,113,123,127,131,133,135,139,143,146,151,152,154,156,157,158,159,161,162,163,164,165 +0403_00217 54,82,84,90,91,95,100,104,111,118,123,129,131,139,142,147,151,153,154,155,156,157,158,159,161,164 +0403_00218 54,84,95,113,123,127,131,139,143,146,151,152,154,156,157,158,159,161,162,163,164,165 +0403_00219 39,40,48,55,58,60,61,67,69,73,88,102,106,112,113,123,124,126,127,130,131,136,139,140,143,146,148,152,154,157,159,162,163,164,165 +0403_00220 39,40,48,55,58,60,61,67,69,73,88,102,106,112,113,123,124,126,127,130,131,136,139,140,143,146,148,152,154,157,159,162,163,164,165 +0403_00221 53,89,104,115,123,131,132,139,146,152,154,155,157,159,160,164 +0403_00222 53,89,104,115,123,131,132,139,146,152,154,155,157,159,160,164 +0403_00223 54,72,90,104,114,123,131,132,139,146,152,154,155,157,159,160,164 +0403_00224 53,82,89,90,109,115,123,131,139,146,153,154,155,157,159,160,164 +0403_00225 53,54,57,72,82,83,89,91,96,104,109,123,127,131,132,137,139,140,143,146,150,152,153,154,155,157,159,164,165 +0403_00226 53,54,57,72,82,89,90,91,92,95,97,98,109,110,117,123,127,131,132,133,137,139,140,143,146,150,151,152,153,154,155,156,157,158,159,160,161,163,164,165 +0403_00227 53,82,84,90,97,100,104,111,123,131,132,139,147,151,153,154,155,157,158,159,161,164 +0403_00228 82,84,90,91,100,118,123,129,131,139,147,151,153,154,155,157,158,159,161,163,164,165 +0403_00229 53,54,79,82,84,90,95,97,100,104,111,123,131,139,142,151,153,154,155,156,157,158,159,161,164 +0403_00230 53,65,92,97,98,110,113,117,121,123,127,131,136,137,139,143,146,151,154,156,157,159,161,162,163,164,165 +0403_00231 53,54,65,77,79,80,83,84,90,95,96,104,111,120,121,123,131,137,139,142,151,154,155,156,157,158,159,161,162,164,165 +0403_00232 54,72,113,123,127,131,139,140,143,144,146,150,152,154,157,159,162,163,164,165 +0403_00233 53,89,113,123,127,131,139,140,143,146,152,154,157,159,162,163,164,165 +0403_00234 37,43,53,54,65,77,80,89,92,95,97,98,106,110,113,117,120,121,123,127,131,136,137,139,140,142,143,146,151,154,156,157,159,161,162,163,164,165 +0403_00235 53,65,77,79,83,96,97,104,111,120,121,123,131,132,137,139,142,151,154,155,156,157,159,161,162,164,165 +0403_00236 37,43,54,77,82,84,90,91,95,100,104,106,110,111,117,118,123,129,131,136,139,142,146,147,151,153,154,155,156,157,158,159,161,164 +0403_00237 19,53,54,57,72,83,89,90,91,96,98,105,109,120,123,127,131,132,137,139,140,143,146,150,152,153,157,159,163,164,165 +0403_00238 25,43,77,78,84,85,86,90,93,95,100,104,106,115,119,122,123,131,132,139,142,148,151,153,154,155,156,157,158,159,160,161,164 +0403_00239 25,38,43,54,65,77,79,80,82,84,90,91,92,95,97,98,100,104,105,106,110,111,113,117,120,121,123,125,127,131,132,133,135,136,137,139,140,142,143,145,146,147,151,153,154,155,156,157,158,159,161,162,163,164,165 +0403_00240 54,84,90,91,92,95,104,108,110,111,117,123,131,132,136,139,140,142,146,147,151,154,155,156,157,158,159,160,161,164 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25,29,38,43,48,53,57,62,65,69,72,75,77,79,80,83,84,85,89,90,92,95,96,97,98,102,104,105,106,109,110,111,112,113,117,120,121,122,124,126,127,128,129,130,131,132,133,135,136,137,139,140,142,143,146,148,150,151,152,153,154,155,156,157,158,159,161,162,163,164,165 +0403_00249 53,54,72,89,131,139,140,146,152,154,157,159,160,164 +0403_00250 54,82,83,90,91,95,96,100,104,111,118,121,123,131,137,139,147,151,153,154,156,157,158,159,161,164,165 +0403_00251 54,82,83,90,91,95,96,100,104,111,118,121,123,131,137,139,147,151,153,154,156,157,158,159,161,164,165 +0403_00252 72,93,113,123,126,127,131,139,140,143,144,146,150,152,154,157,159,160,162,163,164,165 +0403_00253 54,72,113,123,127,131,139,140,143,146,152,154,157,159,162,163,164,165 +0403_00254 25,43,77,78,84,90,91,100,104,106,111,118,119,123,131,132,139,142,147,151,153,154,155,156,157,158,159,161,164 +0403_00255 54,72,91,104,113,123,127,131,132,139,140,143,144,146,150,152,154,155,157,159,162,163,164,165 +0403_00256 53,54,57,72,82,83,89,90,91,96,98,109,112,120,123,126,127,128,131,132,137,138,139,140,143,146,150,152,153,155,157,159,163,164,165 +0403_00257 53,54,57,72,82,89,90,91,98,109,120,123,126,127,131,132,137,138,139,140,143,145,146,150,152,153,155,157,159,163,164,165 +0403_00258 29,37,43,48,57,62,65,69,72,75,77,80,83,85,89,90,91,92,96,97,98,102,104,106,109,110,111,112,113,117,120,121,122,124,126,127,128,129,130,131,132,133,136,137,139,140,142,143,144,146,148,150,151,152,153,154,155,156,157,158,159,160,161,162,163,164,165 +0403_00259 90,91,104,118,123,128,129,131,132,136,139,140,146,147,154,155,157,159,164 +0403_00260 53,54,57,72,82,89,90,91,98,109,120,123,126,127,131,132,137,138,139,140,143,145,146,150,152,153,155,157,159,163,164,165 +0403_00261 53,54,57,72,82,83,89,90,91,96,98,104,109,112,120,123,126,127,128,131,132,137,138,139,140,143,146,150,152,153,155,157,159,163,164,165 +0403_00262 37,38,43,53,54,57,62,65,72,75,77,79,80,82,83,85,89,90,91,92,95,96,97,98,105,106,109,110,113,117,120,121,122,127,131,132,133,136,137,139,140,142,143,146,148,150,151,152,153,154,155,156,157,158,159,161,162,163,164,165 +0403_00263 54,72,113,123,127,131,139,140,143,146,152,154,157,159,162,163,164,165 +0403_00264 54,84,89,90,95,104,109,111,116,123,126,131,136,139,140,146,151,153,154,155,156,157,158,159,160,161,164 +0403_00265 54,82,84,90,91,92,95,100,104,108,110,111,117,118,123,129,131,136,139,142,146,147,151,153,154,155,156,157,158,159,160,161,164 +0403_00266 53,54,57,72,82,89,90,91,98,109,120,123,126,127,131,132,137,138,139,140,143,145,146,150,152,153,155,157,159,163,164,165 +0403_00267 53,54,57,72,82,89,90,91,98,109,120,123,126,127,131,132,137,138,139,140,143,145,146,150,152,153,155,157,159,163,164,165 +0403_00268 53,54,57,72,82,83,89,90,91,96,98,104,109,112,120,123,126,127,128,131,132,137,138,139,140,143,146,150,152,153,155,157,159,163,164,165 +0403_00269 53,54,57,72,82,89,90,91,98,109,120,123,126,127,131,132,137,138,139,140,143,145,146,150,152,153,155,157,159,163,164,165 +0403_00270 53,54,57,72,82,89,90,91,98,104,109,123,126,127,131,132,137,138,139,140,143,146,150,152,153,154,155,157,159,163,164,165 +0403_00271 54,82,90,91,92,95,100,104,110,111,117,118,123,128,129,131,132,136,139,140,146,147,151,153,154,155,156,157,158,159,161,164 +0403_00272 53,54,57,72,82,83,89,90,91,96,98,109,112,120,123,126,127,128,131,132,137,138,139,140,143,145,146,150,152,153,155,157,159,163,164,165 +0403_00273 90,104,115,116,123,132,136,139,146,147,152,154,155,157,159,160,164 +0403_00274 53,54,57,72,82,89,90,91,98,109,120,123,126,127,131,132,137,138,139,140,143,145,146,150,152,153,155,157,159,163,164,165 +0403_00275 29,38,48,53,54,57,62,65,69,72,75,77,79,80,83,84,85,89,90,91,92,95,96,97,98,102,105,106,109,110,112,117,120,121,122,123,124,126,127,130,131,132,133,135,136,137,138,139,140,142,143,146,148,150,151,152,153,155,156,157,158,159,161,162,163,164,165 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29,38,45,48,50,53,54,57,62,65,69,72,75,76,77,79,80,83,84,85,89,90,91,92,95,96,97,98,99,102,105,106,109,110,112,117,120,121,122,124,126,127,130,131,132,133,135,136,137,138,139,140,142,143,145,146,148,150,151,152,153,154,155,156,157,158,159,161,162,163,164,165 +0403_00282 53,54,57,72,82,83,89,90,91,96,98,109,112,120,123,126,127,128,131,132,137,138,139,140,143,145,146,150,152,153,155,157,159,163,164,165 +0403_00283 29,38,48,49,53,54,57,62,65,69,72,75,77,79,80,83,84,85,89,90,91,92,95,96,97,98,102,105,106,109,110,112,113,117,120,121,122,124,125,126,127,130,131,132,133,136,137,138,139,140,142,143,145,146,148,150,151,152,153,154,155,156,157,158,159,161,162,163,164,165 +0403_00284 29,38,43,48,54,57,62,65,69,72,75,77,79,80,83,84,85,89,90,91,92,95,96,97,98,102,105,106,109,110,112,117,120,121,122,124,126,127,130,131,132,133,135,137,139,140,142,143,146,148,150,151,152,153,155,156,157,158,159,161,162,163,164,165 +0403_00285 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53,54,79,82,84,88,90,91,92,95,100,104,110,111,117,123,128,131,132,136,138,139,142,146,151,153,154,155,156,157,158,159,161,164 +0403_00293 53,54,57,72,82,89,90,91,92,95,97,98,109,110,117,123,126,127,131,132,133,136,137,139,140,143,146,149,150,151,152,153,154,155,156,157,158,159,160,161,163,164,165 +0403_00294 39,40,48,55,58,60,61,67,69,73,88,90,102,106,109,112,114,124,126,130,136,139,140,146,148,153,155,157,159,160,164 +0403_00295 29,38,43,48,53,54,57,62,65,66,69,72,74,75,77,79,80,82,83,84,85,88,89,90,91,92,95,96,97,98,100,102,104,105,106,109,110,111,112,115,117,118,120,121,122,124,126,127,128,129,130,131,132,133,135,136,137,138,139,140,142,143,146,147,148,149,150,151,152,153,154,155,156,157,158,159,160,161,162,163,164,165 +0403_00296 37,38,43,65,77,80,84,97,98,106,110,113,117,120,121,127,131,133,135,137,142,143,151,154,156,158,161,162,163,164,165 +0403_00297 54,57,72,82,83,89,96,104,109,123,127,131,132,136,137,139,140,143,146,150,152,153,154,155,157,159,164,165 +0403_00298 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29,37,48,53,54,57,62,65,69,72,75,77,80,82,83,85,89,90,91,92,96,97,98,102,104,106,109,110,111,112,113,117,120,121,122,123,124,126,127,128,129,130,131,132,133,136,137,138,139,140,142,143,144,145,146,148,150,151,152,153,154,155,156,157,158,159,160,161,162,163,164,165 +0403_00305 39,40,48,55,58,60,61,67,69,72,73,88,93,102,104,106,112,113,123,124,126,127,130,131,132,136,139,140,143,144,146,148,150,152,154,155,157,159,160,162,163,164,165 +0403_00306 25,43,54,77,78,84,90,91,95,100,104,106,111,118,119,123,131,139,142,147,151,153,154,155,156,157,158,159,161,164 +0403_00307 53,54,57,72,82,89,90,91,92,95,97,98,109,110,117,123,127,131,132,133,137,139,140,143,146,150,151,152,153,154,155,156,157,158,159,160,161,163,164,165 +0403_00308 53,54,57,72,82,89,90,91,92,95,97,98,109,110,117,123,127,131,132,133,137,139,140,143,146,150,151,152,153,154,155,156,157,158,159,160,161,163,164,165 +0403_00309 54,82,90,91,95,98,100,104,111,118,121,123,129,131,137,139,147,151,153,154,156,157,158,159,161,163,164,165 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54,84,90,91,95,104,111,114,115,123,131,139,147,151,154,155,156,157,158,159,160,161,164 +0403_00328 1,54,81,84,86,88,90,91,93,95,104,111,112,115,116,123,131,139,147,151,153,154,155,156,157,158,159,160,161,164 +0403_00329 54,72,84,90,91,95,104,111,113,123,127,131,139,140,143,144,146,150,151,152,154,155,156,157,158,159,161,162,163,164,165 +0403_00330 113,123,127,131,139,143,146,152,154,157,159,162,163,164,165 +0403_00331 82,84,90,91,92,100,104,108,110,111,116,117,118,129,131,138,142,147,151,153,154,155,156,158,160,161,164 +0403_00332 54,84,86,88,90,91,93,95,104,111,115,116,123,131,139,147,151,153,154,155,156,157,158,159,160,161,164 +0403_00333 53,54,65,77,79,80,82,83,84,90,91,95,96,104,109,111,120,121,131,137,139,142,151,153,155,156,157,158,161,162,164,165 +0403_00334 54,66,72,90,104,112,114,116,123,131,132,139,146,149,152,154,155,157,159,160,164 +0403_00335 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54,65,83,84,90,91,95,96,104,105,111,113,121,123,127,131,137,139,142,143,146,151,152,154,155,156,157,158,159,161,162,163,164,165 +0403_00382 25,29,38,43,48,57,62,65,69,72,75,77,79,80,83,84,85,89,90,91,92,95,96,97,98,102,105,106,109,110,112,113,117,120,121,122,124,127,130,131,132,133,135,136,137,139,140,142,143,145,146,148,150,151,152,153,154,156,157,158,159,161,162,163,164,165 +0403_00383 38,53,54,57,62,65,72,75,77,79,80,82,83,85,89,90,91,92,95,96,97,98,105,109,110,113,117,120,121,122,127,131,132,133,137,139,140,142,143,146,148,150,151,152,153,154,155,156,157,158,159,161,162,163,164,165 +0403_00384 33,36,39,40,48,55,57,58,60,61,67,69,73,76,88,89,92,94,97,98,99,102,106,110,112,117,120,121,124,127,130,136,137,140,143,146,148,151,152,154,156,157,158,159,160,161,163,164,165 +0403_00385 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65,80,92,93,97,98,110,117,121,137,142,151,154,156,158,160,161,162,163,164,165 +0403_00430 24,49,54,56,63,70,71,84,90,94,95,102,104,111,119,122,123,124,130,131,133,135,136,139,140,142,146,148,151,154,155,156,157,158,159,161,162,163,164,165 +0403_00431 54,65,95,97,98,105,113,121,123,125,127,131,136,137,139,143,145,146,151,152,154,156,157,159,161,162,163,164,165 +0403_00432 53,65,82,89,91,95,97,98,109,113,121,123,127,131,137,139,140,143,144,146,150,152,153,154,155,156,157,159,160,161,162,163,164,165 +0403_00433 92,110,113,117,127,131,133,135,139,143,151,152,154,156,157,158,159,160,161,162,163,164,165 +0403_00434 1,54,65,83,84,90,91,95,96,104,105,111,121,123,131,137,139,142,144,150,151,154,155,156,157,158,159,161,162,163,164,165 +0403_00435 53,54,82,89,92,95,97,100,104,110,113,117,123,127,131,132,136,139,140,143,144,146,150,151,152,153,154,155,156,157,158,159,161,162,163,164,165 +0403_00436 72,74,90,115,123,132,136,139,146,149,152,154,155,157,159,160,164 +0403_00437 65,83,90,91,96,104,105,121,123,131,132,137,139,151,154,155,156,157,159,161,162,163,164,165 +0403_00438 39,40,48,55,58,60,61,65,67,69,73,83,88,95,96,97,102,105,106,112,113,121,124,126,127,130,131,136,137,139,140,143,146,148,151,152,156,157,159,161,162,163,164,165 +0403_00439 90,104,113,123,127,131,132,139,143,146,147,152,154,155,157,159,162,163,164,165 +0403_00440 54,65,83,84,90,91,95,96,104,105,111,121,123,131,137,139,142,151,154,155,156,157,158,159,161,162,163,164,165 +0403_00441 54,65,72,83,90,91,96,104,105,121,123,131,132,137,139,146,151,152,154,155,156,157,159,161,162,163,164,165 +0403_00442 49,54,79,82,91,92,95,100,108,110,117,123,131,132,136,142,146,151,153,154,155,156,157,158,159,160,161,164 +0403_00443 54,84,90,91,92,95,104,110,111,117,123,128,131,132,136,139,140,142,146,147,151,154,155,156,157,158,159,161,162,163,164,165 +0403_00444 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54,82,92,95,100,104,110,117,123,131,132,136,139,144,146,150,151,153,154,155,156,157,158,159,160,161,162,163,164,165 +0403_00459 38,54,57,62,65,72,75,77,79,80,83,84,85,89,92,95,96,97,98,105,110,117,120,121,122,127,131,133,135,137,139,142,143,146,148,150,151,152,156,157,158,159,160,161,162,163,164,165 +0403_00460 54,82,84,95,100,104,131,132,139,151,152,153,155,157,158,161,162,163,164,165 +0403_00461 53,54,57,72,82,89,90,91,98,109,113,123,126,127,131,132,137,138,139,140,143,144,145,146,150,152,153,155,157,159,162,163,164,165 +0403_00462 82,91,109,113,127,131,139,143,152,153,155,157,159,162,163,164,165 +0403_00463 53,89,93,113,123,126,127,131,139,140,143,144,146,150,152,154,157,159,160,162,163,164,165 +0403_00464 54,72,113,127,131,139,143,144,150,152,157,159,162,163,164,165 +0403_00465 39,40,48,55,58,60,61,67,69,73,88,102,106,112,113,124,126,127,130,136,139,140,143,146,148,152,157,159,160,162,163,164,165 +0403_00466 38,53,54,57,62,65,72,75,77,78,79,80,82,83,85,89,90,91,92,93,95,96,97,98,105,109,110,117,119,120,121,122,127,131,132,133,135,137,139,140,142,143,144,146,148,150,151,152,153,155,156,157,158,159,160,161,162,163,164,165 +0403_00467 65,83,90,91,96,97,104,105,111,118,121,127,132,137,143,144,147,151,152,154,156,161,162,163,164,165 +0403_00468 65,83,96,105,113,121,127,131,137,139,143,151,152,156,157,161,162,163,164,165 +0403_00469 65,72,83,90,91,96,105,121,123,131,132,136,137,139,146,151,152,154,155,156,157,159,161,162,163,164,165 +0403_00470 90,91,104,113,123,127,131,132,139,143,144,146,147,150,152,154,155,157,159,162,163,164,165 +0403_00471 53,89,113,123,127,131,139,140,143,144,146,150,152,154,157,159,162,163,164,165 +0403_00472 65,82,83,90,91,92,96,100,104,105,108,110,111,113,116,117,121,127,131,137,139,142,143,147,151,152,153,154,155,156,157,158,159,160,161,162,163,164,165 +0403_00473 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54,65,83,90,91,92,95,96,104,105,108,110,111,117,121,123,131,132,136,137,139,142,146,151,154,155,156,157,158,159,160,161,162,163,164,165 +0403_00489 53,84,89,92,97,110,113,117,127,131,139,143,144,150,151,152,154,156,157,158,159,161,162,163,164,165 +0403_00490 113,123,127,131,139,143,144,146,150,152,154,157,159,160,162,163,164,165 +0403_00491 53,54,57,62,72,89,90,98,104,105,113,125,127,131,132,137,139,140,143,144,145,146,150,152,157,159,162,163,164,165 +0403_00492 54,72,74,82,84,90,92,95,97,100,104,109,110,111,113,116,117,126,127,131,132,138,139,142,143,146,149,151,152,153,154,155,156,157,158,159,160,161,162,163,164,165 +0403_00493 38,47,59,64,65,77,79,80,81,83,88,93,96,98,105,120,121,137,142,151,156,160,161,162,163,165 +0403_00494 54,82,90,91,92,95,100,104,108,110,111,114,115,116,117,118,123,128,129,131,132,136,139,146,147,151,153,154,155,156,157,158,159,160,161,164 +0403_00495 99,123,139,154,157,159,162,163,164,165 +0403_00496 99,123,139,154,157,159,162,163,164,165 +0403_00497 54,65,79,83,84,90,91,92,95,96,104,105,110,111,117,121,131,137,142,151,154,155,156,158,161,162,163,164,165 +0403_00498 66,83,89,90,91,92,96,104,110,111,112,114,115,116,117,121,127,132,136,137,143,149,150,151,154,155,156,158,159,160,161,164,165 +0403_00499 65,82,83,84,90,91,96,100,104,105,111,121,131,137,142,147,151,153,155,156,158,161,162,163,165 +0403_00500 54,82,90,92,95,100,104,110,111,117,123,128,129,131,132,136,139,146,147,151,153,154,155,156,157,158,159,161,162,163,164,165 +0403_00501 38,54,57,62,65,72,75,77,79,80,83,84,85,86,88,89,90,91,92,93,95,96,97,98,105,110,115,117,120,121,122,127,131,132,133,135,137,139,142,143,146,148,150,151,152,153,155,156,157,158,159,160,161,162,163,164,165 +0403_00502 74,85,86,93,100,111,113,115,116,122,127,139,143,147,148,149,152,153,155,157,158,160,161,162,163,164,165 +0403_00503 65,82,83,84,90,91,93,96,100,104,105,111,113,121,126,127,131,137,142,143,147,151,152,153,155,156,157,158,160,161,162,163,164,165 +0403_00504 53,89,113,123,127,131,139,143,144,146,150,152,154,157,159,160,162,163,164,165 +0403_00505 37,38,53,54,65,72,75,77,79,80,82,85,89,90,91,92,95,97,98,100,104,105,106,109,110,113,117,120,121,122,127,128,131,132,136,137,138,139,140,142,143,144,145,146,148,149,150,151,152,153,154,155,156,157,158,159,160,161,162,163,164,165 +0403_00506 54,82,92,95,99,100,104,110,117,123,131,132,136,139,146,151,153,154,155,156,157,158,159,161,162,163,164,165 +0403_00507 79,82,84,85,86,91,92,100,104,108,110,111,114,116,117,122,129,131,133,135,138,142,147,148,149,151,153,154,155,156,158,160,161,162,163,164,165 +0403_00508 65,83,84,90,91,92,96,104,105,110,111,117,121,131,132,137,142,151,154,155,156,158,161,162,163,164,165 +0403_00509 113,127,139,143,152,154,157,159,162,163,164,165 +0403_00510 53,54,57,62,72,89,98,105,113,125,127,131,137,139,140,143,144,145,146,150,152,154,157,159,162,163,164,165 +0403_00511 25,41,43,65,77,78,79,80,82,83,86,88,90,91,93,96,100,104,106,108,111,116,119,120,121,129,131,137,138,142,144,147,149,150,151,153,155,156,158,160,161,162,165 +0403_00512 65,82,83,86,90,91,93,96,100,104,105,111,115,116,121,131,137,142,147,151,153,155,156,158,160,161,162,163,165 +0403_00513 53,54,57,72,82,89,90,91,98,109,113,123,125,126,127,131,132,137,139,140,143,144,145,146,147,150,152,153,154,155,157,159,162,163,164,165 +0403_00514 82,100,110,117,151,153,154,155,158,161,162,163,164,165 +0403_00515 65,83,90,91,96,104,105,118,121,123,131,132,137,139,147,151,154,155,156,157,159,161,162,163,164,165 +0403_00516 53,54,79,84,90,92,93,95,97,104,108,110,111,117,123,126,131,132,136,139,140,142,146,151,154,155,156,157,158,159,160,161,162,163,164,165 +0403_00517 50,53,65,76,80,83,90,91,96,99,104,105,108,116,118,120,121,123,131,132,136,137,139,140,141,142,144,146,147,149,150,151,154,155,156,157,159,160,161,162,164,165 +0403_00518 8,11,19,36,47,54,66,74,79,81,83,84,85,88,92,95,96,97,105,110,112,117,120,121,122,123,127,131,133,136,137,139,140,142,143,146,148,149,150,151,154,156,157,158,159,160,161,162,163,164,165 +0403_00519 21,24,36,38,43,45,47,49,56,63,65,70,71,74,76,77,79,81,82,83,85,86,88,90,91,93,94,96,97,99,100,102,104,108,111,115,119,120,121,122,124,128,129,130,131,137,138,141,142,147,148,149,151,153,155,156,158,159,160,161,162,164,165 +0403_00520 54,72,113,127,131,139,143,144,150,152,157,159,160,162,163,164,165 +0403_00521 53,54,65,83,95,96,97,105,113,121,127,131,137,139,143,151,152,156,157,161,162,163,164,165 +0403_00522 90,114,123,139,154,155,157,159,160,162,163,164,165 +0403_00523 54,84,89,93,95,113,126,127,131,139,141,143,144,146,149,150,151,152,156,157,158,159,160,161,162,163,164,165 +0403_00524 54,72,113,127,131,139,143,144,150,152,157,159,160,162,163,164,165 +0403_00525 90,91,104,118,123,132,139,147,154,155,157,159,162,163,164,165 +0403_00526 82,90,91,104,109,118,123,128,129,131,132,139,146,147,153,154,155,157,159,164 +0403_00527 32,33,51,55,58,59,60,61,64,67,69,73,75,79,81,82,83,84,85,86,88,89,90,91,92,93,94,96,97,100,102,106,108,110,111,112,113,114,116,117,118,121,122,124,126,127,128,129,130,131,136,137,138,140,142,143,144,146,147,148,149,150,151,152,153,154,155,156,157,158,159,160,161,162,163,164,165 +0403_00528 93,113,116,123,126,127,132,139,143,146,152,154,155,157,159,160,162,163,164,165 +0403_00529 14,36,67,81,83,88,90,91,96,104,118,120,123,124,128,129,132,137,139,147,153,154,155,157,159,164,165 +0403_00530 65,95,98,105,113,121,125,127,137,139,143,145,152,156,157,161,162,163,164,165 +0403_00531 65,83,96,97,105,121,137,151,154,156,161,162,163,164,165 +0403_00532 65,82,83,90,91,92,93,96,100,104,105,108,110,111,113,116,117,121,126,127,131,137,142,143,147,149,151,152,153,154,155,156,157,158,159,160,161,162,163,164,165 +0403_00533 21,24,38,43,45,49,56,57,63,70,71,74,76,77,79,82,83,85,86,88,90,91,93,94,95,96,97,99,100,102,104,108,111,115,119,122,124,128,129,130,131,132,137,138,141,142,146,147,148,149,151,152,153,155,156,158,159,160,161,162,164,165 +0403_00534 89,93,113,126,127,139,143,146,149,152,157,159,160,162,163,164,165 +0403_00535 90,91,104,108,114,115,116,118,123,128,129,132,139,147,154,155,157,159,160,164 +0403_00536 53,89,99,113,125,127,131,139,143,145,146,152,157,159,162,163,164,165 +0403_00537 72,93,113,123,126,127,139,140,143,144,146,149,150,152,154,157,159,160,162,163,164,165 +0403_00538 54,72,90,91,104,108,114,115,116,118,123,128,129,131,132,139,146,147,152,154,155,157,159,160,164 +0403_00539 65,82,83,90,91,96,104,105,109,121,131,132,137,139,147,151,153,155,156,157,161,162,163,164,165 +0403_00540 53,54,57,62,72,82,89,90,91,93,98,105,109,113,120,123,125,126,127,131,132,137,139,140,143,144,145,146,149,150,152,153,154,155,157,159,160,162,163,164,165 +0403_00541 65,83,90,91,96,105,121,132,137,151,154,155,156,161,162,163,164,165 +0403_00542 24,49,56,63,70,71,89,94,95,102,113,119,122,124,127,130,133,135,139,143,144,146,148,150,152,156,157,158,159,160,161,162,163,164,165 +0403_00543 53,89,105,113,123,125,127,131,139,143,144,145,146,150,152,154,157,159,162,163,164,165 +0403_00544 90,91,108,114,115,118,123,128,129,139,147,149,154,155,157,159,160,164 +0403_00545 41,65,83,90,91,96,105,111,121,137,142,151,155,156,161,162,163,165 +0403_00546 32,33,37,43,51,55,58,59,60,61,64,67,69,73,77,81,82,88,89,90,91,94,97,100,102,104,106,110,111,112,114,115,116,117,118,124,130,131,136,142,146,147,148,149,151,153,154,155,156,158,159,160,161,162,163,164,165 +0403_00547 83,92,96,105,110,117,121,127,135,137,143,144,150,151,154,156,158,160,161,162,163,164,165 +0403_00548 90,91,104,118,123,129,132,139,147,154,155,157,159,162,163,164,165 +0403_00549 54,79,82,84,86,88,90,91,92,95,100,104,108,110,111,114,115,116,117,118,123,128,129,131,132,136,138,139,140,142,146,147,151,153,154,155,156,157,158,159,160,161,164 +0403_00550 84,109,114,123,126,133,135,151,153,154,155,156,157,158,159,160,161,162,163,164,165 +0403_00551 54,72,74,82,89,90,92,95,97,100,104,109,110,111,113,114,115,116,117,126,127,131,132,133,135,136,138,139,140,141,142,143,144,146,147,149,150,151,152,153,154,155,156,157,158,159,160,161,162,163,164,165 +0403_00552 38,52,62,65,69,70,74,77,79,80,83,85,91,92,94,95,96,100,108,110,111,114,115,116,117,118,120,121,122,123,124,125,128,129,130,131,132,136,137,139,141,142,144,145,146,147,148,149,150,151,153,154,155,156,157,158,159,160,161,162,163,164,165 +0403_00553 14,36,67,81,83,84,88,90,91,92,96,104,110,111,117,118,120,124,128,129,132,137,147,151,153,154,155,156,158,161,164,165 +0403_00554 123,125,136,139,145,146,152,154,157,159,160,162,163,164,165 +0403_00555 54,66,72,90,91,96,104,105,108,112,113,115,116,118,127,128,129,131,132,139,143,144,145,146,147,150,152,157,159,160,162,163,164,165 +0403_00556 1,90,91,104,108,112,114,115,116,118,123,128,129,132,139,147,154,155,157,159,160,164 +0403_00557 54,82,90,91,92,95,100,104,108,110,111,114,115,116,117,118,123,128,129,131,132,136,139,146,147,151,153,154,155,156,157,158,159,160,161,164 +0403_00558 65,83,96,105,121,137,151,156,161,162,163,165 +0403_00559 38,50,54,65,74,76,77,79,80,82,83,91,96,98,99,100,105,116,120,121,131,133,135,137,142,149,151,153,155,156,158,160,161,162,163,165 +0403_00560 65,77,79,83,96,105,120,121,137,142,144,149,150,151,156,160,161,162,163,165 +0403_00561 90,91,104,108,114,115,116,118,123,128,129,132,139,147,154,155,157,159,160,164 +0403_00562 65,83,84,90,91,95,96,104,105,109,111,114,121,123,126,128,131,137,142,151,153,154,155,156,157,158,159,160,161,162,163,164,165 +0403_00563 82,90,91,104,109,118,123,128,129,131,132,139,146,147,153,154,155,157,159,164 +0403_00564 65,83,90,91,93,96,105,116,121,123,126,132,137,151,154,155,156,157,159,160,161,162,163,164,165 +0403_00565 26,50,53,66,72,76,82,89,90,91,96,99,104,105,108,109,112,115,116,118,127,128,129,131,132,136,139,140,143,145,146,147,149,150,152,153,154,155,157,159,160,163,164,165 +0403_00566 57,62,89,93,98,105,113,125,126,127,137,139,140,143,144,145,146,150,152,154,157,159,160,162,163,164,165 +0403_00567 30,49,74,85,86,89,93,95,100,108,112,114,115,116,118,122,123,126,128,129,132,136,140,141,146,147,148,149,152,153,154,155,157,158,159,160,161,164 +0403_00568 66,90,91,96,104,105,108,112,115,116,118,123,127,128,129,131,132,139,140,141,143,145,146,147,149,150,152,154,155,157,159,160,163,164,165 +0403_00569 26,50,53,66,72,76,82,89,90,91,96,99,104,105,108,109,112,115,116,118,127,128,129,131,132,136,139,140,143,145,146,147,149,150,152,153,154,155,157,159,160,163,164,165 +0403_00570 39,40,48,51,55,58,59,60,61,64,67,69,73,81,88,102,105,106,112,124,125,130,131,133,135,136,139,145,146,148,151,156,158,159,161,162,163,164,165 +0403_00571 109,113,114,115,123,126,127,132,139,143,146,147,152,153,154,155,157,159,160,162,163,164,165 +0403_00572 65,83,90,91,96,105,108,109,114,121,123,126,129,132,137,151,153,154,155,156,157,159,160,161,162,163,164,165 +0403_00573 50,54,76,79,84,90,92,95,97,99,104,109,110,111,114,116,117,123,126,127,128,131,132,133,136,140,141,142,143,146,149,150,151,152,153,154,155,156,157,158,159,160,161,163,164,165 +0403_00574 39,40,48,51,53,55,58,60,61,66,67,69,73,82,88,90,91,92,96,97,100,102,104,105,106,108,110,111,112,115,116,117,118,124,127,128,129,130,131,132,136,138,139,140,141,143,145,146,147,148,149,150,151,152,153,154,155,156,157,158,159,160,161,163,164,165 +0403_00575 26,50,66,72,76,82,91,96,99,104,105,108,109,112,115,116,118,127,128,129,131,132,136,139,140,143,145,146,147,149,150,152,153,154,155,157,159,160,163,164,165 +0403_00576 34,50,76,99,116,127,132,143,149,150,152,154,160,163,164,165 +0403_00577 74,115,123,139,141,149,154,155,157,159,160,162,163,164,165 +0403_00578 26,50,66,72,76,89,90,91,96,99,104,105,108,109,112,115,116,118,123,126,127,128,129,131,132,136,139,140,141,143,145,146,147,149,150,152,153,154,155,157,159,160,163,164,165 +0403_00579 38,52,62,65,66,69,70,75,77,78,79,80,83,85,92,94,95,96,97,100,105,110,111,112,114,115,116,117,118,119,120,121,122,124,125,127,128,129,130,137,142,143,144,145,147,148,150,151,153,154,155,156,158,160,161,162,163,164,165 +0403_00580 26,50,53,66,72,76,82,89,90,91,96,99,104,105,108,109,112,115,116,118,127,128,129,131,132,136,139,140,143,145,146,147,149,150,152,153,154,155,157,159,160,163,164,165 +0403_00581 90,104,108,114,115,116,118,123,128,129,132,139,147,149,154,155,157,159,160,164 +0403_00582 72,93,99,113,126,127,139,143,144,149,150,152,157,159,160,162,163,164,165 +0403_00583 1,90,91,104,108,112,114,115,116,118,123,128,129,132,139,147,154,155,157,159,160,164 +0403_00584 90,91,104,108,114,115,116,118,123,128,129,132,139,147,154,155,157,159,160,164 diff --git a/processed_data/0403/0403_fingerprints_pubchem_canonical_success.tsv b/processed_data/0403/0403_fingerprints_pubchem_canonical_success.tsv new file mode 100644 index 000000000..0016c3291 --- /dev/null +++ b/processed_data/0403/0403_fingerprints_pubchem_canonical_success.tsv @@ -0,0 +1,585 @@ +id bits.on +0403_00001 10,11,19,20,21,22,23,31,32,33,179,180,284,285,287,309,315,333,340,342,345,347,353,367,408,412,426,457,568,583,638,640,680,681,682,690,691,702,783,804,825 +0403_00002 10,11,19,20,21,22,31,32,144,147,284,285,287,309,315,333,340,342,345,347,353,367,381,406,407,408,412,426,457,564,568,572,583,615,618,638,640,662,663,664,680,681,682,690,691,702 +0403_00003 10,11,19,20,21,284,285,287,309,333,334,336,345,353,381,407,421,441,444,453,536,580,583,618,638,681,682,685,687,688,691,694,695,709,711 +0403_00004 10,11,19,20,21,284,285,287,309,333,334,338,342,345,353,381,407,421,441,444,453,463,536,538,568,580,582,583,618,638,640,643,664,681,682,685,687,688,691,694,695,709,711 +0403_00005 10,11,19,20,21,284,285,287,309,333,334,336,340,342,345,347,353,367,381,407,421,441,444,453,463,536,538,568,572,580,582,583,618,638,640,643,664,681,682,685,687,688,691,694,695,709,711 +0403_00006 10,11,19,20,21,284,285,287,309,333,334,345,353,381,407,417,421,431,435,441,442,444,447,453,491,525,536,554,557,574,580,600,618,620,638,642,661,668,672,673,679,682,687,688 +0403_00007 10,11,19,20,21,284,285,287,309,333,334,345,353,381,407,417,421,431,435,441,442,444,447,453,491,525,536,554,557,574,580,600,618,620,638,642,661,668,672,673,679,682,687,688 +0403_00008 10,11,12,13,15,16,17,19,20,21,22,23,31,32,144,146,147,151,154,158,161,179,181,182,186,188,189,256,257,258,259,260,261,284,285,286,287,300,309,315,333,334,340,341,342,345,346,347,352,353,356,357,358,359,360,366,367,371,372,373,374,376,377,378,379,380,381,385,387,388,389,390,391,392,394,397,398,404,406,407,408,412,417,419,421,426,431,432,435,436,438,439,441,442,443,444,446,447,448,450,451,453,454,457,465,471,473,483,485,486,488,491,492,494,496,500,503,505,507,517,520,521,522,524,525,531,536,539,540,541,546,547,548,549,550,553,554,556,557,561,565,567,568,570,571,572,573,574,575,577,578,579,580,581,583,585,586,593,594,596,597,598,600,601,602,604,608,609,612,613,614,615,618,619,620,622,624,625,629,634,635,637,638,639,640,641,642,655,656,657,658,660,661,663,664,665,666,668,669,672,673,674,675,678,679,681,682,683,684,685,691,692,696,703,709,710 +0403_00009 10,11,19,20,21,22,31,284,285,287,309,315,333,340,342,345,347,353,367,381,407,408,412,421,426,441,444,453,457,463,536,538,568,572,580,582,583,618,638,640,643,664,680,681,682,685,687,690,691,693,694,702,706 +0403_00010 10,11,12,15,16,19,20,21,22,31,32,144,147,179,181,182,256,257,284,285,286,287,300,309,315,333,340,342,345,346,347,352,353,356,359,366,367,371,372,373,374,376,377,379,380,385,388,390,391,392,394,397,398,404,406,407,408,412,417,419,421,426,435,436,439,442,443,446,447,448,450,451,452,454,457,465,473,483,485,488,492,496,503,505,507,517,520,522,524,531,539,540,541,546,547,550,556,561,567,568,572,573,577,583,586,593,594,597,602,613,614,615,618,622,629,637,638,639,640,644,646,647,648,655,657,658,660,663,664,675,681,682,683,684,691,692,703 +0403_00011 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10,11,19,20,21,284,285,287,309,333,340,342,345,347,353,367,381,407,421,441,444,453,536,572,580,582,583,618,638,640,643,681,685,691,694,695 +0403_00029 10,11,19,20,21,22,31,144,147,284,285,287,309,315,333,340,342,345,347,348,353,367,368,381,406,407,408,412,426,457,564,568,572,583,615,618,638,640,662,663,664,681,682,691 +0403_00030 10,11,19,20,21,284,285,287,309,333,340,342,345,347,353,367,381,407,421,441,444,453,463,536,538,568,572,580,583,618,638,664,681,682,685,687,691,694,695 +0403_00031 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10,11,19,20,21,284,285,287,309,333,342,345,353,381,407,421,433,441,444,453,463,536,538,580,583,618,638,681,685,687,688,691,694,695 +0403_00035 10,11,19,20,21,284,285,287,309,333,334,336,345,353,375,381,407,421,441,444,453,536,582,589,618,640,643 +0403_00036 10,19,20,21,284,285,287,309,333,345,353,381,407,421,441,444,453,536,582,589,618,640,643 +0403_00037 10,11,19,20,21,284,285,287,309,333,345,353,381,407,421,441,444,453,536,580,618,638,682,687,688 +0403_00038 10,11,19,20,21,284,285,287,309,333,345,353,381,407,417,421,435,441,442,444,447,453,517,525,554,574,620,668,672,673 +0403_00039 10,11,19,20,21,284,285,287,309,333,345,353,381,407,417,421,435,441,442,444,447,453,517,525,554,574,620,668,672,673 +0403_00040 10,19,20,284,285,287,309,333,342,345,353,375,381,407,421,433,441,444,453,463,536,538,618 +0403_00041 10,11,19,20,21,284,285,287,309,333,334,338,342,345,353,375,381,407,421,441,444,453,536,580,582,583,618,638,640,643,681,685,691,694,695,709,711 +0403_00042 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10,11,19,20,21,22,31,179,182,284,285,287,309,315,333,340,342,345,347,348,353,367,368,381,406,407,408,412,426,457,564,568,572,583,615,618,638,640,662,663,664,680,681,682,690,691,702 +0403_00063 10,19,20,21,31,284,285,287,293,309,315,345,349,353,381,407,412,421,426,441,444,453,457 +0403_00064 10,11,12,15,16,17,19,20,21,22,31,32,144,146,147,151,154,179,181,182,256,257,258,259,284,285,286,287,300,309,315,333,340,341,342,345,346,347,352,353,356,358,359,360,366,367,374,376,377,378,379,380,382,385,387,388,389,390,391,392,393,394,397,398,400,401,404,406,407,408,412,417,419,421,426,432,438,439,440,442,443,444,448,450,451,452,454,457,465,473,483,485,486,488,489,492,494,495,496,500,505,507,520,522,524,528,529,531,536,537,539,541,546,548,550,554,556,561,567,568,570,572,573,581,583,586,593,594,597,602,603,612,613,614,615,618,622,625,629,637,638,639,640,647,648,655,657,658,660,663,664,674,675,681,682,683,684,691,692,703 +0403_00065 10,15,19,20,21,34,284,285,286,287,294,300,309,333,339,341,345,346,350,352,353,354,366,369,381,394,407,409,415,421,441,444,453,458,459,460,466,529,536,537,567,618,644 +0403_00066 10,11,19,20,21,284,285,287,309,333,334,345,353,381,407,417,421,431,441,442,444,447,453,491,536,554,557,574,580,600,618,638,642,668,673,682,687,688 +0403_00067 10,11,19,20,21,284,285,287,309,333,334,345,353,375,381,407,417,421,431,435,441,442,444,447,453,525,536,554,574,600,618,620,668,672,673 +0403_00068 10,11,12,15,16,17,19,20,21,22,31,32,144,146,147,151,154,179,181,182,256,257,258,259,284,285,286,287,300,309,315,333,340,341,342,345,346,347,352,353,356,358,359,360,366,367,374,376,377,378,379,380,382,385,387,388,389,390,391,392,393,394,397,398,400,401,404,406,407,408,412,417,419,421,426,432,438,439,440,442,443,444,448,450,451,452,454,457,465,473,483,485,486,488,489,492,494,495,496,500,505,507,520,522,524,528,531,536,537,539,541,546,548,550,554,556,561,567,568,570,572,573,581,583,586,593,594,597,602,603,612,613,614,615,618,622,625,629,637,638,639,640,648,655,657,658,660,663,664,674,675,681,682,683,684,691,692,703 +0403_00069 10,15,19,20,21,284,285,286,287,300,309,333,339,341,345,346,352,353,366,381,394,407,421,441,444,453,529,536,537,567,582,589,618,640,643 +0403_00070 10,11,19,20,21,284,285,287,309,333,334,345,353,375,381,407,417,421,431,435,441,442,444,447,453,491,525,536,554,557,574,580,600,618,620,638,642,661,668,672,679 +0403_00071 10,11,12,15,16,19,20,21,22,31,144,147,179,181,182,256,257,284,285,286,287,300,309,315,333,340,342,345,346,347,352,353,356,359,366,367,371,372,373,374,376,377,380,382,385,388,390,391,392,393,394,397,398,400,401,404,406,407,408,412,417,419,421,426,435,436,440,442,443,444,446,447,448,450,451,452,454,457,465,473,483,485,488,489,492,494,496,503,505,507,517,520,522,524,528,531,536,539,540,541,546,547,550,554,556,561,567,568,572,573,577,581,583,586,593,594,597,602,613,614,615,618,622,625,629,637,638,639,640,644,646,647,648,651,655,657,658,660,663,664,673,674,675,681,682,683,684,691,692,703 +0403_00072 10,11,12,15,16,17,19,20,21,22,31,32,144,146,147,151,154,179,181,182,256,257,258,259,284,285,286,287,300,309,315,333,340,341,342,345,346,347,352,353,356,358,359,360,366,367,374,376,377,378,379,380,382,385,387,388,389,390,391,392,393,394,397,398,400,401,404,406,407,408,412,417,419,421,426,432,438,439,440,442,443,444,448,450,451,452,454,457,465,473,483,485,486,488,489,492,494,495,496,500,505,507,520,522,524,528,529,531,536,537,539,541,546,548,550,554,556,561,567,568,570,572,573,581,583,586,593,594,597,602,603,612,613,614,615,618,622,625,629,637,638,639,640,647,648,655,657,658,660,663,664,674,675,681,682,683,684,691,692,703 +0403_00073 10,11,15,19,20,21,284,285,286,287,300,309,333,339,341,345,346,352,353,366,375,381,391,393,394,407,421,440,441,444,452,453,529,536,537,541,567,580,583,593,603,614,618,638,644,646,647,657,660,681,683,685,686,691,694,695 +0403_00074 10,11,15,19,20,21,284,285,286,287,300,309,333,339,341,345,346,352,353,366,381,394,407,421,441,444,453,529,536,537,567,580,581,618,638,639,644,682,687,688 +0403_00075 10,11,15,19,20,21,284,285,286,287,300,309,333,339,341,345,346,352,353,366,381,394,407,421,441,444,453,529,536,537,567,580,581,618,638,639,644,682,687,688 +0403_00076 10,11,19,20,284,285,287,333,342,345,353,375,421,433,444,536 +0403_00077 10,11,15,19,20,21,284,285,286,287,300,309,333,339,341,345,346,352,353,366,381,394,407,421,441,444,453,529,536,537,567,580,583,593,618,638,644,681,683,685,686,691,694,695 +0403_00078 10,11,15,19,20,21,22,31,179,182,284,285,286,287,300,309,315,333,339,340,341,342,345,346,347,348,352,353,366,367,368,381,394,406,407,408,412,426,457,529,564,567,568,572,583,593,615,616,618,638,639,640,644,662,663,664,680,681,682,683,684,690,691,692,702,704 +0403_00079 10,11,19,20,21,284,285,287,309,333,340,342,345,347,353,367,381,407,421,433,441,444,453,463,536,538,568,572,580,582,583,618,638,640,643,664,680,681,682,685,687,690,691,693,694,695,702,707 +0403_00080 10,11,15,19,20,21,284,285,286,287,300,309,333,339,341,345,346,352,353,366,381,394,407,421,441,444,453,529,536,537,567,580,583,593,618,638,644,680,681,684,685,690,692,693,696,704,708 +0403_00081 10,11,15,19,20,21,284,285,286,287,300,309,333,339,341,345,346,352,353,366,381,394,407,421,441,444,453,529,536,537,567,580,583,593,618,638,644,680,681,684,685,690,692,693,696,704,708 +0403_00082 10,11,19,20,21,179,182,284,285,287,309,333,340,342,345,347,348,353,367,368,381,406,407,421,441,444,453,463,536,538,564,568,572,580,582,583,606,615,618,638,640,643,662,663,664,680,681,682,685,687,690,691,693,694,702,706 +0403_00083 10,11,15,19,20,21,284,285,286,287,300,309,333,339,341,345,346,352,353,366,375,381,391,393,394,407,421,441,444,453,529,536,537,541,567,580,583,593,603,614,618,638,644,660,681,683,685,686,691,694,695 +0403_00084 10,11,19,20,21,179,182,284,285,287,309,333,340,342,345,347,348,353,367,368,381,406,407,421,441,444,453,463,536,538,564,568,572,580,582,583,606,615,618,638,640,643,662,663,664,680,681,682,685,687,690,691,693,694,702,706 +0403_00085 10,11,15,19,20,284,285,286,287,300,309,333,345,346,352,353,366,381,394,407,421,441,444,453,529,536,580,583,593,618,638,644,681,684,685,692,696 +0403_00086 10,11,15,16,17,19,20,21,284,285,286,287,300,309,345,346,352,353,366,376,381,391,393,394,407,421,441,444,452,453,529,537,541,561,567,603,637,646,647,648,655,660 +0403_00087 10,11,19,20,21,284,285,287,309,333,345,353,381,407,421,441,444,453,536,580,583,618,638,680,681,685,689,690,693,699,705 +0403_00088 10,11,15,19,20,21,179,181,182,256,257,284,285,286,287,309,333,334,341,345,346,352,353,356,357,358,359,366,371,372,373,374,377,381,385,388,391,397,404,407,417,419,421,431,432,435,436,438,441,442,443,444,446,447,448,450,453,454,462,465,471,473,483,491,492,494,495,496,503,507,517,521,522,524,525,531,536,537,539,540,541,546,547,549,550,553,554,556,557,565,567,571,574,575,577,578,579,580,581,583,585,586,593,596,598,600,601,603,604,608,609,614,618,619,620,624,625,629,634,635,638,639,641,642,656,657,658,660,661,665,666,668,669,672,673,674,678,679,680,681,682,684,685,687,688,690,692,693,696,703,709,710,711 +0403_00089 10,11,12,15,16,19,20,21,22,23,31,32,144,147,179,181,182,186,189,256,257,284,285,286,287,300,309,315,333,340,342,345,346,347,348,352,353,356,359,366,367,368,371,372,373,374,376,377,380,381,382,385,388,390,391,392,393,394,397,398,400,401,404,406,407,408,412,417,419,421,426,435,436,440,442,443,444,446,447,448,450,451,452,454,457,465,473,483,485,488,489,492,494,496,503,505,507,517,520,522,524,528,531,536,539,540,541,546,547,550,554,556,561,564,567,568,572,573,577,581,583,586,593,594,597,602,613,614,615,618,622,625,629,637,638,639,640,644,646,647,648,651,655,657,658,660,662,663,664,673,674,675,680,681,682,683,684,690,691,692,702,703 +0403_00090 10,11,19,20,21,284,285,287,309,333,334,336,345,353,375,381,407,421,441,444,453,536,580,583,618,638,680,681,685,690,693,709,710,711 +0403_00091 10,11,12,15,16,19,20,21,22,23,31,32,144,147,179,181,182,186,189,256,257,284,285,286,287,300,309,315,333,340,342,345,346,347,348,352,353,356,359,366,367,368,371,372,373,374,376,377,380,381,382,385,388,390,391,392,393,394,397,398,400,401,404,406,407,408,412,417,419,421,426,435,436,440,442,443,444,446,447,448,450,451,452,454,457,465,473,483,485,488,489,492,494,496,503,505,507,517,520,522,524,528,531,536,539,540,541,546,547,550,554,556,561,564,567,568,572,573,577,581,583,586,593,594,597,602,613,614,615,618,622,625,629,637,638,639,640,644,646,647,648,651,655,657,658,660,662,663,664,673,674,675,680,681,682,683,684,690,691,692,702,703 +0403_00092 10,11,12,15,16,19,20,21,22,23,31,32,144,147,179,181,182,186,189,256,257,284,285,286,287,300,309,315,333,340,342,345,346,347,348,352,353,356,359,366,367,368,371,372,373,374,376,377,380,381,382,385,388,390,391,392,393,394,397,398,400,401,404,406,407,408,412,417,419,421,426,435,436,440,442,443,444,446,447,448,450,451,452,454,457,465,473,483,485,488,489,492,494,496,503,505,507,517,520,522,524,528,531,536,539,540,541,546,547,550,554,556,561,564,567,568,572,573,577,581,583,586,593,594,597,602,613,614,615,618,622,625,629,637,638,639,640,644,646,647,648,651,655,657,658,660,662,663,664,673,674,675,680,681,682,683,684,690,691,692,702,703 +0403_00093 10,15,19,20,31,284,285,286,293,300,309,315,345,346,349,352,366,394,412,426,457,529,644 +0403_00094 10,15,19,20,21,34,284,285,286,287,294,300,309,333,339,341,345,346,350,352,353,354,366,369,381,394,407,409,415,421,441,444,453,458,459,466,529,536,537,567,618,644 +0403_00095 10,11,12,13,15,16,17,19,20,21,22,23,31,32,144,146,147,151,154,158,161,179,181,182,186,188,189,256,257,258,259,260,261,284,285,286,287,300,309,315,333,334,340,341,342,345,346,347,352,353,356,357,358,359,360,366,367,371,372,373,374,376,377,378,379,380,385,387,388,389,390,391,392,394,397,398,404,406,407,408,412,417,419,421,426,431,432,435,436,438,439,440,442,443,444,446,447,448,450,451,452,454,457,465,471,473,483,485,486,488,491,492,494,496,500,503,505,507,517,520,521,522,524,525,531,536,539,540,541,546,547,548,550,553,554,556,557,561,565,567,568,570,571,572,573,577,578,579,580,581,583,585,586,593,594,596,597,598,600,601,602,604,608,609,612,613,614,615,618,619,622,624,625,629,634,635,637,638,639,640,641,655,657,658,660,661,663,664,665,666,669,672,673,674,675,678,679,681,682,683,684,685,691,692,696,703,709,710 +0403_00096 10,11,15,16,19,20,21,179,181,182,256,257,284,285,286,287,300,309,333,334,345,346,352,353,356,357,359,366,371,373,374,376,377,380,381,382,385,388,390,391,393,394,397,400,401,404,407,417,419,421,431,436,440,441,442,443,444,446,447,448,450,451,452,453,454,465,473,483,485,488,489,492,494,496,505,507,520,522,524,528,529,531,536,539,541,546,549,550,554,556,561,573,574,577,581,582,586,589,594,597,602,614,618,622,625,629,637,639,643,646,647,648,651,655,658,668,673,674,675 +0403_00097 10,11,15,16,19,20,21,284,285,286,287,300,309,333,339,341,345,346,352,353,366,376,381,391,394,407,419,421,441,444,451,453,454,488,536,537,567,580,581,618,638,639,682,687,688 +0403_00098 10,15,19,20,21,31,284,285,286,287,300,309,315,345,346,347,352,353,366,367,394,408,412,426,457,529,567,644 +0403_00099 10,11,12,19,20,21,179,180,256,284,285,287,309,333,334,345,353,356,357,371,372,381,385,407,417,421,431,435,441,442,444,447,453,471,491,494,517,521,525,536,549,553,554,557,565,571,574,575,579,580,583,585,596,598,600,604,609,618,619,620,624,635,638,641,642,656,661,665,668,669,672,673,678,679,680,681,682,685,687,688,689,690,693,697,699,705,709,710,711,713,756,819 +0403_00100 10,11,12,15,16,17,19,20,21,22,31,32,144,146,147,151,154,179,181,182,256,257,258,259,284,285,286,287,300,309,315,333,340,341,342,345,346,347,352,353,356,358,359,360,366,367,374,376,377,378,379,380,385,387,388,389,390,391,392,394,397,398,404,406,407,408,412,417,419,426,432,438,439,442,443,448,450,451,454,457,465,473,483,485,486,488,492,496,500,505,507,520,522,524,531,539,541,546,548,550,556,561,567,568,570,572,573,583,586,593,594,597,602,612,613,614,615,618,622,629,637,638,639,640,655,657,658,660,663,664,675,681,682,683,684,691,692,703 +0403_00101 10,19,20,21,284,285,287,309,333,340,342,345,347,353,367,381,407,421,441,444,453,463,536,538,568,572,582,618,640,643,664 +0403_00102 10,11,12,15,16,17,19,20,21,22,31,32,144,146,147,151,154,179,181,182,256,257,258,259,284,285,286,287,300,309,315,333,340,341,342,345,346,347,352,353,356,358,359,360,366,367,374,376,377,378,379,380,382,385,387,388,389,390,391,392,393,394,397,398,400,401,404,406,407,408,412,417,419,421,426,432,438,439,440,442,443,444,448,450,451,452,454,457,465,473,483,485,486,488,489,492,494,495,496,500,505,507,520,522,524,528,531,536,537,539,541,546,548,550,554,556,561,568,570,572,573,581,583,586,593,594,597,602,603,612,613,614,615,618,622,625,629,637,638,639,640,648,655,657,658,663,664,674,675,681,683,684,691,692,703 +0403_00103 10,11,19,20,21,284,285,287,309,333,340,342,345,347,353,367,381,407,421,441,444,453,463,536,538,568,572,580,582,583,618,638,640,643,664,680,681,682,685,687,690,691,693,694,702,706 +0403_00104 10,11,12,15,16,19,20,21,31,144,147,179,181,182,256,257,284,285,286,287,300,309,315,333,340,342,345,346,347,352,353,356,359,366,367,371,372,373,374,376,377,379,380,385,388,390,391,392,394,397,398,404,406,407,408,412,417,419,421,426,435,436,439,442,443,446,447,448,450,451,452,454,457,465,473,483,485,488,492,496,503,505,507,517,520,522,524,531,539,540,541,546,547,550,556,561,568,572,573,577,583,586,593,594,597,602,613,614,615,618,622,629,637,638,639,640,644,646,647,648,655,657,658,663,664,675,681,683,684,691,692,703 +0403_00105 10,11,15,19,20,21,22,34,179,182,284,285,286,287,300,309,333,339,340,341,342,345,346,347,348,352,353,366,367,368,381,394,406,407,409,459,460,529,564,567,568,572,583,593,615,616,618,638,639,640,644,662,663,664,680,681,682,683,684,690,691,692,702,704 +0403_00106 10,11,19,20,21,179,180,256,284,285,287,309,333,334,342,345,353,356,357,371,372,381,382,383,385,407,417,421,431,435,441,442,444,447,453,471,491,494,499,521,525,536,542,543,545,549,553,554,557,565,568,571,574,575,576,579,580,583,585,591,596,598,600,604,607,609,618,619,620,624,632,635,638,640,641,642,652,654,656,661,664,665,668,669,672,673,678,679,680,681,682,685,687,689,690,691,693,694,699,700,702,705,706,709,710,711,715,736,741,762,778,799,804,825 +0403_00107 10,11,12,13,15,16,17,19,20,21,22,23,31,32,144,146,147,151,154,179,181,182,186,189,256,257,258,259,284,285,286,287,300,309,315,333,340,341,342,345,346,347,348,352,353,356,358,359,360,366,367,368,374,376,377,378,379,380,381,382,385,387,388,389,390,391,392,393,394,397,398,400,401,404,406,407,408,412,417,419,421,426,432,438,439,440,442,443,444,448,450,451,452,454,457,465,473,483,485,486,488,489,492,494,495,496,500,505,507,520,522,524,528,531,536,537,539,541,546,548,550,554,556,561,564,567,568,570,572,573,581,583,586,593,594,597,602,603,612,613,614,615,618,622,625,629,637,638,639,640,648,655,657,658,660,662,663,664,674,675,680,681,682,683,684,690,691,692,702,703 +0403_00108 10,11,15,16,19,20,21,284,285,286,287,300,309,333,339,341,345,346,352,353,366,381,394,407,421,441,444,453,529,536,537,567,580,583,593,618,638,644,680,681,684,685,689,690,693,699,705 +0403_00109 10,19,20,21,34,284,285,287,294,309,345,347,350,353,354,367,369,407,409,415,458,459,460,466,572 +0403_00110 10,11,19,20,21,179,183,284,285,287,309,333,334,340,342,345,347,353,367,381,407,417,421,431,435,441,442,444,447,453,491,525,536,554,557,568,572,574,580,583,600,618,620,638,640,641,642,661,664,668,672,673,679,680,681,682,685,687,689,690,691,693,694,699,702,705,706 +0403_00111 10,11,12,15,16,17,19,20,21,22,31,144,146,147,151,154,256,257,284,285,286,287,300,309,315,333,340,341,342,345,346,347,352,353,356,358,359,366,367,374,376,377,379,380,388,390,391,392,394,397,398,404,406,407,408,412,417,419,421,426,432,438,439,440,442,443,444,448,450,451,452,454,457,465,473,483,485,486,488,492,494,495,496,500,505,507,520,522,524,536,537,539,541,546,548,550,554,561,567,568,570,572,573,581,583,586,593,594,597,603,612,613,614,615,618,625,637,638,639,640,655,657,658,660,663,664,674,675,681,682,683,684,691,692,703 +0403_00112 10,11,19,20,21,179,180,284,285,287,309,333,334,338,340,342,345,347,353,367,381,407,421,441,444,453,463,536,538,568,572,580,583,618,638,640,664,680,681,682,685,687,689,690,691,693,694,699,700,702,705,706,709,710,711,778,783,799,804,825 +0403_00113 10,11,19,20,21,144,147,284,285,287,309,333,340,342,345,347,353,367,381,406,407,421,437,441,444,449,453,463,536,538,568,572,580,582,583,615,618,638,640,643,663,664,680,681,682,685,687,690,691,693,694,702,706 +0403_00114 10,11,19,20,21,144,150,284,285,287,309,333,340,342,345,347,353,367,381,406,407,417,421,441,442,444,453,463,491,499,525,538,554,557,568,572,574,595,615,618,620,638,640,641,642,661,663,664,667,672,679,682 +0403_00115 10,11,12,15,16,17,19,20,21,22,31,144,146,147,151,154,179,181,182,256,257,258,259,284,285,286,287,300,309,315,333,340,341,342,345,346,347,352,353,356,358,359,360,366,367,374,376,377,378,379,380,382,385,387,388,389,390,391,392,393,394,397,398,400,401,404,406,407,408,412,417,419,421,426,432,438,439,440,442,443,444,448,450,451,452,454,457,465,473,483,485,486,488,489,492,494,495,496,500,505,507,520,522,524,528,529,531,536,537,539,541,546,548,550,554,556,561,567,568,570,572,573,581,583,586,593,594,597,602,603,612,613,614,615,618,622,625,629,637,638,639,640,647,648,655,657,658,660,663,664,674,675,681,682,683,684,691,692,703 +0403_00116 10,15,19,20,284,285,286,287,300,309,345,346,352,353,366,375,381,391,393,394,407,421,441,444,453,529,537,541,567,603,660 +0403_00117 10,15,19,20,284,285,286,287,300,309,333,339,341,345,346,352,353,366,375,381,394,407,421,441,444,453,529,536,537,567,618,644 +0403_00118 10,15,19,20,284,285,286,287,300,309,333,339,341,345,346,352,353,366,375,381,394,407,421,441,444,453,529,536,537,567,618,644 +0403_00119 10,11,15,16,19,20,21,34,284,285,286,287,294,300,309,333,339,341,345,346,350,352,353,354,366,369,381,394,407,413,421,441,444,453,508,529,536,537,567,580,587,618,638,644,659 +0403_00120 10,11,19,20,21,284,285,287,309,333,340,342,345,347,353,367,381,407,421,441,444,453,463,536,538,568,572,580,618,638,640,664,682,687 +0403_00121 10,19,20,284,285,287,309,333,340,342,345,347,353,367,375,381,407,421,441,444,453,463,536,538,568,572,618,664 +0403_00122 10,19,20,284,285,287,309,333,340,342,345,347,353,367,375,381,407,421,441,444,453,463,536,538,568,572,618,664 +0403_00123 10,11,12,15,16,17,19,20,21,22,31,144,146,147,151,154,179,181,182,256,257,258,259,284,285,286,287,300,309,315,333,340,341,342,345,346,347,352,353,356,358,359,360,366,367,374,376,377,378,379,380,382,385,387,388,389,390,391,392,393,394,397,398,400,401,404,406,407,408,412,417,419,421,426,432,438,439,440,442,443,444,448,450,451,452,454,457,465,473,483,485,486,488,489,492,494,495,496,500,505,507,520,522,524,528,531,536,537,539,541,546,548,550,554,556,561,567,568,570,572,573,581,583,586,593,594,597,602,603,612,613,614,615,618,622,625,629,637,638,639,640,648,655,657,658,660,663,664,674,675,681,682,683,684,691,692,703 +0403_00124 10,11,15,19,20,21,34,284,285,286,287,294,300,309,333,339,341,345,346,350,352,353,354,366,369,381,394,407,413,421,441,444,453,508,529,536,537,567,587,618,644,659 +0403_00125 10,11,12,13,15,16,19,20,21,22,23,31,32,144,147,179,181,182,186,189,256,257,284,285,286,287,300,309,315,333,339,340,341,342,345,346,347,348,352,353,356,359,366,367,368,371,372,373,374,375,376,377,380,381,382,385,388,390,391,392,393,394,397,398,400,401,404,406,407,408,412,417,419,421,426,435,436,440,442,443,444,446,447,448,450,451,452,454,457,465,473,483,485,488,489,492,494,496,503,505,507,517,520,522,524,528,529,531,536,539,540,541,546,547,550,554,556,561,564,567,568,572,573,577,581,583,586,593,594,597,602,613,614,615,616,618,622,625,629,637,638,639,640,644,646,647,648,651,655,657,658,660,662,663,664,673,674,675,680,681,682,683,684,690,691,692,702,703,704 +0403_00126 10,11,12,13,15,16,19,20,21,22,23,31,32,144,147,179,181,182,186,189,256,257,284,285,286,287,300,309,315,333,339,340,341,342,345,346,347,348,352,353,356,359,366,367,368,371,372,373,374,375,376,377,380,381,382,385,388,390,391,392,393,394,397,398,400,401,404,406,407,408,412,417,419,421,426,435,436,440,442,443,444,446,447,448,450,451,452,454,457,465,473,483,485,488,489,492,494,496,503,505,507,517,520,522,524,528,529,531,536,539,540,541,546,547,550,554,556,561,564,567,568,572,573,577,581,583,586,593,594,597,602,613,614,615,616,618,622,625,629,637,638,639,640,644,646,647,648,651,655,657,658,660,662,663,664,673,674,675,680,681,682,683,684,690,691,692,702,703,704 +0403_00127 10,11,15,16,19,20,284,285,286,287,300,309,333,345,346,352,353,366,376,381,391,393,394,407,421,441,444,452,453,529,536,541,561,581,614,618,639,644,646,647,655 +0403_00128 10,11,15,16,19,20,284,285,286,287,300,309,333,339,341,345,346,352,353,366,381,394,407,421,440,441,444,452,453,529,536,537,567,580,581,593,594,618,638,644,683,686,687,688 +0403_00129 10,11,15,16,19,20,284,285,286,287,300,309,345,346,352,353,366,381,391,393,394,407,421,440,441,444,452,453,529,537,541,567,570,603,612,644,646,647,657,660 +0403_00130 10,11,15,19,20,21,284,285,286,287,300,309,333,339,340,341,342,345,346,347,352,353,366,367,381,394,407,421,441,444,453,529,536,537,567,568,572,580,582,583,593,618,638,639,640,643,644,664,680,681,682,683,684,685,687,690,691,692,693,694,702,704,706 +0403_00131 10,15,19,20,34,284,285,286,294,300,309,345,346,350,352,354,366,369,394,409,415,458,459,460,466,529,644 +0403_00132 10,15,19,20,284,285,286,287,300,309,333,339,341,345,346,347,352,353,366,367,381,394,407,421,441,444,453,529,536,537,567,572,582,618,640,643,644 +0403_00133 10,15,19,20,284,285,286,287,300,309,345,346,352,353,366,367,381,391,393,394,407,421,441,444,449,452,453,529,537,541,567,603,646,647,660 +0403_00134 10,11,12,15,16,19,20,21,22,31,144,147,179,181,182,256,257,284,285,286,287,300,309,315,333,340,342,345,346,347,352,353,356,359,366,367,371,372,373,374,376,377,379,380,385,388,390,391,392,394,397,398,404,406,407,408,412,417,419,421,426,435,436,439,442,443,446,447,448,450,451,452,454,457,465,473,483,485,488,492,496,503,505,507,517,520,522,524,531,539,540,541,546,547,550,556,561,567,568,572,573,577,583,586,593,594,597,602,613,614,615,618,622,629,637,638,639,640,644,646,647,648,655,657,658,660,663,664,675,681,682,683,684,691,692,703 +0403_00135 10,11,15,19,20,284,285,286,287,300,309,333,345,346,352,353,366,381,394,407,421,441,444,453,529,536,580,593,618,638,644,683,686 +0403_00136 10,11,12,15,16,17,19,20,21,22,31,32,144,147,179,181,182,256,257,284,285,286,287,300,309,315,333,340,342,345,346,347,352,353,356,359,366,367,371,372,373,374,375,376,377,379,380,385,388,390,391,392,394,397,398,404,406,407,408,412,417,419,421,426,435,436,439,442,443,446,447,448,450,451,452,454,457,465,473,483,485,488,492,496,503,505,507,517,520,522,524,531,539,540,541,546,547,550,556,561,567,568,572,573,577,583,586,593,594,597,602,613,614,615,618,622,629,637,638,639,640,644,646,647,648,655,657,658,660,663,664,675,681,682,683,684,691,692,703 +0403_00137 10,15,19,20,34,284,285,286,287,294,300,309,333,339,341,345,346,350,352,353,354,366,369,381,394,407,414,421,441,444,453,529,536,537,567,618,644 +0403_00138 10,11,12,15,19,20,21,31,284,285,286,287,309,315,333,340,342,345,346,347,352,353,366,367,375,391,392,407,408,412,426,457,541,567,568,572,618,640,660,664 +0403_00139 10,11,15,16,19,20,34,284,285,286,287,294,300,306,309,333,339,341,345,346,350,352,353,354,366,369,375,381,394,407,413,415,421,441,444,453,458,466,508,529,536,537,567,580,587,618,638,644 +0403_00140 10,15,19,20,34,284,285,286,294,300,309,345,346,350,352,354,366,369,394,409,415,458,459,466,529,644 +0403_00141 10,11,15,16,19,20,284,285,286,287,300,309,333,339,341,345,346,352,353,366,381,394,407,421,440,441,444,452,453,529,536,537,567,580,583,593,618,638,644,681,684,685,686,692,694,695,696 +0403_00142 10,11,19,20,21,179,183,284,285,287,309,333,334,340,342,345,347,353,367,381,407,417,421,431,433,435,441,442,444,447,453,463,491,525,536,538,554,557,568,572,574,580,582,583,600,618,620,638,641,642,643,661,664,668,672,673,679,680,681,682,685,687,689,690,691,693,694,699,702,705,706 +0403_00143 10,11,15,19,20,284,285,286,287,300,309,333,339,340,341,342,345,346,347,352,353,366,367,375,381,394,407,421,441,444,453,529,536,537,567,572,580,582,618,638,640,643,644 +0403_00144 10,11,15,19,20,284,285,286,287,300,309,333,339,341,345,346,347,352,353,366,367,381,394,407,421,441,444,453,529,536,537,567,572,580,618,638,639,644,682,687 +0403_00145 10,11,15,19,20,284,285,286,287,300,309,333,339,340,341,342,345,346,347,352,353,366,367,375,381,394,407,421,441,444,453,529,536,537,567,572,580,582,618,638,640,643,644 +0403_00146 10,11,15,19,20,284,285,286,287,300,309,333,342,345,346,352,353,366,381,394,407,421,433,441,444,453,529,536,537,580,583,593,618,638,681,684,685,687,688,692,696 +0403_00147 10,11,15,19,20,144,146,147,284,285,286,287,300,309,333,339,340,341,342,345,346,347,352,353,366,367,381,391,393,394,407,421,441,444,453,529,536,537,541,567,572,580,583,593,603,614,618,638,639,644,657,660,681,682,684,685,687,692,696 +0403_00148 10,11,15,19,20,144,146,147,284,285,286,287,300,309,333,339,340,341,342,345,346,347,352,353,366,367,381,391,393,394,407,421,441,444,453,529,536,537,541,567,572,580,583,593,603,614,618,638,639,644,657,660,681,682,684,685,687,692,696 +0403_00149 10,11,15,19,20,144,146,147,284,285,286,287,300,309,333,339,340,341,342,345,346,347,352,353,366,367,381,391,393,394,407,421,441,444,453,529,536,537,541,567,572,580,583,593,603,614,618,638,639,644,657,660,681,682,684,685,687,692,696 +0403_00150 10,11,15,19,20,144,146,147,284,285,286,287,300,309,333,339,340,341,342,345,346,347,352,353,366,367,381,391,393,394,407,421,441,444,453,529,536,537,541,567,572,580,583,593,603,614,618,638,639,644,657,660,681,682,684,685,687,692,696 +0403_00151 10,11,12,15,19,20,21,31,284,285,286,287,309,315,333,340,342,345,346,347,352,353,366,367,375,391,392,407,408,412,426,457,541,567,568,572,618,640,660,664 +0403_00152 10,11,19,20,21,179,182,284,285,287,309,333,340,342,345,347,348,353,367,368,381,406,407,564,568,572,583,615,618,638,640,662,663,664,680,681,682,690,691,702 +0403_00153 10,11,12,15,19,20,21,22,179,182,284,285,286,287,300,309,333,339,340,341,342,345,346,347,352,353,366,367,375,381,391,393,394,406,407,421,440,441,444,452,453,463,529,536,538,541,564,567,568,572,580,583,593,606,614,615,616,618,638,639,640,644,646,647,657,660,662,663,664,680,681,682,683,684,685,687,689,690,691,692,693,696,697,699,702,703,704,705,708 +0403_00154 10,11,12,15,16,19,20,284,285,286,287,300,333,339,341,345,346,352,353,366,375,381,391,392,394,421,441,444,453,529,536,537,541,567,580,583,593,614,638,644,680,681,684,685,690,693 +0403_00155 10,11,12,19,20,21,179,180,256,284,285,287,309,333,334,340,342,345,347,353,356,357,367,371,372,381,382,383,385,407,417,421,431,435,441,442,444,447,453,463,471,491,499,517,521,525,536,538,542,543,545,549,553,557,565,568,571,572,574,575,579,580,583,585,591,596,598,600,604,607,609,618,619,620,632,635,638,641,642,652,656,661,664,665,668,669,678,679,680,681,682,685,689,690,691,693,694,697,699,700,702,705,706,709,710,711,715,736,762,778,799,825 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10,11,19,20,21,34,179,180,256,284,285,287,309,333,334,342,345,353,356,357,371,372,381,382,383,385,407,409,417,421,431,435,441,442,444,447,453,459,460,471,491,494,499,517,521,525,536,542,543,549,553,554,557,565,571,574,575,579,580,583,585,596,598,600,604,607,609,618,619,620,624,635,638,641,642,652,656,661,665,668,669,672,673,678,679,680,681,682,685,687,689,690,693,699,700,705,709,710,711,736,799 +0403_00221 10,11,19,20,284,285,287,309,333,340,342,345,347,353,367,375,381,407,421,441,444,453,536,572,580,582,618,638,640,643 +0403_00222 10,11,19,20,284,285,287,309,333,340,342,345,347,353,367,375,381,407,421,441,444,453,536,572,580,582,618,638,640,643 +0403_00223 10,11,19,20,284,285,287,309,333,340,342,345,347,353,367,375,381,407,421,441,444,453,463,536,538,568,572,580,618,638,664 +0403_00224 10,11,19,20,284,285,287,309,333,334,336,345,347,353,367,375,381,407,421,441,444,453,536,572,582,618,640,643 +0403_00225 10,11,19,20,21,144,147,284,285,287,309,333,340,342,345,347,353,367,381,406,407,421,441,444,453,463,536,538,568,572,580,582,583,615,618,638,640,643,663,664,680,681,682,685,687,690,691,693,694,702,706 +0403_00226 10,11,12,15,19,20,21,179,182,284,285,286,287,300,309,333,339,340,341,342,345,346,347,348,352,353,366,367,368,375,381,391,393,394,406,407,421,440,444,452,529,541,564,567,568,572,583,593,614,615,616,618,638,639,640,644,646,647,657,660,662,663,664,680,681,682,683,684,690,691,692,702,703,704 +0403_00227 10,15,19,20,284,285,286,287,300,309,333,345,346,352,353,366,381,394,407,421,441,444,453,529,536,581,618,639,644 +0403_00228 10,11,12,15,19,20,179,180,284,285,286,287,300,309,333,334,336,345,346,352,353,366,381,394,407,421,441,444,453,529,536,580,583,593,618,638,644,680,681,684,685,689,690,693,699,700,705,709,710,711,777 +0403_00229 10,15,16,19,20,284,285,286,287,300,309,333,339,341,345,346,352,353,366,381,394,407,421,441,444,453,529,536,537,567,570,581,618,639,644 +0403_00230 10,11,15,19,20,179,181,182,256,257,284,285,286,287,300,309,333,334,345,346,352,353,356,357,359,366,371,372,373,374,377,381,382,385,388,391,393,394,397,400,401,404,407,417,419,421,431,435,436,440,441,442,443,444,446,447,448,450,452,453,454,465,471,473,483,491,492,494,496,503,507,517,521,522,524,525,528,529,531,536,539,540,541,546,547,549,550,553,554,556,557,565,571,574,575,577,578,579,580,581,583,585,586,593,596,598,600,601,604,608,609,614,618,619,620,624,625,629,634,635,638,639,641,642,644,646,647,656,657,658,661,665,666,668,669,672,673,674,678,679,681,684,685,692,694,695,696,703,709,710 +0403_00231 10,11,15,16,19,20,144,146,147,256,257,284,285,286,287,300,309,333,339,341,345,346,352,353,356,358,359,366,371,373,374,376,377,380,381,388,390,391,393,394,397,400,401,404,407,417,419,421,432,436,438,441,442,443,444,446,447,448,450,451,453,454,473,483,485,486,488,489,491,492,496,500,503,505,507,520,522,524,528,529,536,537,539,540,541,546,547,548,557,561,567,570,571,573,580,583,586,593,594,596,597,600,608,609,612,614,618,637,638,641,644,655,658,666,675,681,683,684,685,686,692,696,703 +0403_00232 10,11,19,20,21,179,180,256,284,285,287,309,333,334,342,345,353,356,357,371,372,381,382,383,385,407,417,421,431,435,441,442,444,447,453,471,491,494,499,517,521,525,536,542,543,545,549,553,554,557,565,568,571,574,575,579,580,583,585,591,596,598,600,604,607,609,618,619,620,624,632,635,638,641,642,652,656,661,664,665,668,669,672,673,678,679,680,681,682,685,687,689,690,691,693,694,699,700,702,705,706,709,710,711,715,736,762,778,799,825 +0403_00233 10,11,19,20,21,179,180,256,284,285,287,309,333,334,342,345,353,356,357,371,372,381,382,383,385,407,417,421,431,435,441,442,444,447,453,471,491,494,499,521,525,536,542,543,549,553,554,557,565,571,574,575,576,579,580,583,585,591,596,598,600,604,607,609,618,619,620,624,635,638,640,641,642,652,654,656,661,665,668,669,672,673,678,679,680,681,682,685,687,689,690,691,693,699,700,702,705,709,710,711,736,741,799,804 +0403_00234 10,11,15,16,19,20,21,179,181,182,256,257,284,285,286,287,300,309,333,341,345,352,353,356,358,359,371,372,376,377,380,381,382,385,388,390,391,393,394,397,400,401,404,407,417,419,421,432,435,438,440,441,442,443,444,447,450,451,452,453,454,462,465,473,483,485,488,489,491,494,495,496,503,505,507,520,524,525,528,531,536,537,539,540,546,547,549,550,554,556,557,561,567,571,573,574,575,580,581,586,593,594,597,598,601,602,603,614,618,620,622,624,625,629,634,637,638,642,644,646,648,651,655,656,658,660,666,668,672,673,674,675,683,686,687,688 +0403_00235 10,11,15,16,19,20,144,146,147,256,257,284,285,286,287,300,309,333,341,345,346,352,353,356,358,359,366,371,373,374,376,377,380,381,388,390,391,393,394,397,400,401,404,407,417,419,421,432,436,438,441,442,443,444,446,447,448,450,451,453,454,473,483,485,486,488,489,491,492,496,500,503,505,507,520,522,524,528,529,536,539,540,541,546,547,548,557,561,570,571,573,580,581,586,593,597,598,600,612,614,618,637,638,639,642,644,655,656,658,666,675,683,686 +0403_00236 10,11,15,16,19,20,284,285,286,287,300,309,333,339,341,345,346,352,353,366,376,381,391,393,394,407,421,441,444,452,453,529,536,537,541,561,567,580,583,593,614,618,638,644,646,647,655,680,681,684,685,690,693 +0403_00237 10,11,19,20,21,144,147,179,182,284,285,287,309,333,340,342,345,347,348,353,367,368,381,406,407,564,568,572,583,611,615,618,638,640,662,663,664,680,681,682,690,691,701,702 +0403_00238 10,11,15,16,19,20,284,285,286,287,300,309,345,346,352,353,366,375,376,381,391,392,394,407,419,421,441,444,451,453,489,520,537,541,561,567,597,603,655,660 +0403_00239 10,11,12,13,15,16,17,19,20,21,179,180,181,182,186,188,189,193,256,257,258,259,260,284,285,286,287,300,309,333,334,339,341,345,346,352,353,356,357,358,359,360,366,371,372,373,374,376,377,378,379,380,381,382,385,387,388,389,390,391,393,394,397,400,401,404,407,417,419,421,431,432,435,436,438,439,440,441,442,443,444,446,447,448,450,451,452,453,454,465,471,473,483,485,486,488,489,491,492,494,495,496,500,503,505,507,517,520,521,522,524,525,528,529,531,536,537,539,540,541,546,547,548,550,553,554,556,557,561,565,567,570,571,573,578,579,580,581,583,585,586,593,594,596,597,598,600,601,602,603,604,608,609,612,614,618,619,622,624,625,629,634,635,637,638,641,644,646,647,648,655,657,658,660,661,665,666,669,672,673,674,675,678,679,680,681,683,684,685,686,689,691,693,694,695,696,705,708,709,710,711,717,780 +0403_00240 10,11,15,16,19,20,21,284,285,286,287,300,309,333,339,341,345,346,352,353,366,375,381,391,393,394,407,421,440,441,444,452,453,529,536,537,541,567,580,583,593,603,614,618,638,644,646,647,657,660,681,684,685,686,692,694,695,696 +0403_00241 10,11,19,20,21,179,180,256,284,285,287,309,333,334,342,345,353,356,357,371,372,381,382,383,385,407,417,421,431,435,441,442,444,447,453,471,491,494,499,517,521,525,536,542,543,545,549,553,554,557,565,568,571,574,575,576,579,580,582,583,585,591,596,598,604,607,609,618,619,620,624,626,632,635,638,640,641,642,643,652,654,656,661,664,665,668,669,672,673,678,679,680,681,682,685,687,689,690,691,693,694,699,700,702,705,706,709,710,711,715,736,741,757,762,778,799,804,820,825 +0403_00242 10,11,12,15,19,20,21,284,285,286,287,333,340,342,345,346,347,352,353,366,367,375,381,391,392,406,421,441,444,453,536,541,567,580,582,593,614,615,616,638,640,643,660,683,686 +0403_00243 10,11,15,19,20,179,181,182,256,257,284,285,286,287,333,334,345,346,352,353,356,357,359,366,371,372,373,374,375,377,381,385,388,391,392,397,398,404,417,419,421,431,435,436,441,442,443,444,446,447,448,450,453,454,465,471,473,483,491,492,494,496,503,507,517,521,522,524,525,531,536,539,540,541,546,547,549,550,553,554,556,557,565,571,574,575,577,578,579,580,581,583,585,586,593,596,598,600,601,604,608,609,614,619,620,624,625,629,634,635,638,639,641,642,656,657,658,661,665,666,669,672,673,674,678,679,681,684,685,692,696,703,709,710 +0403_00244 10,11,15,19,20,179,180,256,284,285,286,287,300,309,333,334,341,345,352,353,356,357,371,372,377,378,381,385,394,407,417,421,431,435,438,441,442,444,447,450,453,465,471,491,494,503,517,521,525,536,546,547,549,550,553,554,557,565,571,574,575,579,580,583,585,593,596,598,600,601,604,608,609,618,619,620,624,634,635,638,641,642,644,656,661,665,666,668,669,672,673,678,679,680,681,684,685,689,690,692,693,696,699,704,705,708,709,710,711,717,780 +0403_00245 10,11,12,15,16,17,19,20,144,146,147,256,257,284,285,286,287,300,309,333,339,341,345,346,352,353,356,358,359,366,371,373,374,376,377,380,381,388,390,391,393,394,397,400,401,404,407,417,419,421,432,436,438,440,441,442,443,444,446,447,448,450,451,452,453,454,473,483,485,486,488,489,491,492,496,500,503,505,507,520,522,524,528,529,536,537,539,540,541,546,547,548,557,561,567,570,571,573,580,581,583,586,593,594,596,597,600,603,608,609,612,614,618,637,638,641,644,646,647,655,657,658,660,666,675,681,683,684,685,686,692,696,703 +0403_00246 10,11,15,16,17,19,20,144,146,147,179,181,182,256,257,258,259,285,286,287,300,333,341,352,353,356,358,359,360,376,377,378,379,380,382,385,387,388,389,390,391,393,394,397,400,401,404,417,419,421,432,438,439,440,442,443,444,450,451,452,454,465,473,483,485,486,488,489,494,495,496,500,505,507,520,524,528,531,536,537,539,546,548,550,554,556,561,570,573,581,586,594,597,602,603,612,614,622,625,629,637,646,648,651,655,658,674,675 +0403_00247 10,11,19,20,21,179,182,284,285,287,309,333,340,342,345,347,348,353,367,368,375,381,406,407,564,568,572,583,615,618,638,640,662,663,664,680,681,682,690,691,702 +0403_00248 10,11,12,15,16,17,19,20,21,22,31,32,144,146,147,151,154,179,181,182,256,257,258,259,284,285,286,287,300,309,315,333,340,341,342,345,346,347,352,353,356,358,359,360,366,367,374,376,377,378,379,380,382,385,387,388,389,390,391,392,393,394,397,398,400,401,404,406,407,408,412,417,419,421,426,432,438,439,440,442,443,444,448,450,451,452,454,457,465,473,483,485,486,488,489,492,494,495,496,500,505,507,520,522,524,528,531,536,537,539,541,546,548,550,554,556,561,568,570,572,573,581,583,586,593,594,597,602,603,612,613,614,615,618,622,625,629,637,638,639,640,648,655,657,658,663,664,674,675,681,683,684,691,692,703 +0403_00249 10,11,19,20,21,284,285,287,309,333,340,342,345,347,353,367,375,407,421,437,444,449,463,536,538,568,572,580,582,583,618,638,640,643,664,680,681,682,685,687,693,694,706 +0403_00250 10,11,15,19,20,144,146,147,284,285,286,287,300,309,333,339,341,345,346,352,353,366,381,391,393,394,407,421,441,444,453,529,536,537,541,567,580,583,593,603,614,618,638,644,657,660,681,684,685,692,696 +0403_00251 10,11,15,19,20,144,146,147,284,285,286,287,300,309,333,339,341,345,346,352,353,366,381,391,393,394,407,421,441,444,453,529,536,537,541,567,580,583,593,603,614,618,638,644,657,660,681,684,685,692,696 +0403_00252 10,11,12,19,20,21,179,180,256,284,285,287,309,333,334,342,345,353,356,357,367,371,372,375,381,382,383,385,406,407,417,421,431,435,441,442,444,447,453,471,477,491,494,499,517,521,525,536,542,543,545,549,553,554,557,565,566,568,571,574,575,579,580,583,585,590,591,595,596,598,600,604,605,607,609,618,619,620,624,627,631,632,635,638,641,642,652,656,661,663,664,665,667,668,669,672,673,678,679,680,681,682,685,687,689,690,691,693,694,699,700,702,705,706,709,710,711,715,736,762,778,799,825 +0403_00253 10,11,12,19,20,21,179,180,256,284,285,287,309,333,334,340,342,345,347,353,356,357,367,371,372,381,382,383,385,407,417,421,431,435,441,442,444,447,453,463,471,491,499,517,521,525,536,538,542,543,549,553,557,565,568,571,572,574,575,579,580,583,585,591,596,598,600,604,607,609,618,619,620,635,638,641,642,652,656,661,664,665,668,669,678,679,680,681,685,689,690,691,693,697,699,702,705,709,710,711,715,778 +0403_00254 10,11,15,16,19,20,284,285,286,287,300,309,333,345,346,352,353,366,376,381,391,394,407,419,421,441,444,451,453,454,488,536,580,593,618,638,683,686 +0403_00255 10,11,12,19,20,21,179,180,256,284,285,287,309,333,334,342,345,353,356,357,371,372,381,382,383,385,407,417,421,431,435,441,442,444,447,453,471,491,499,517,521,525,536,542,543,545,549,553,557,565,568,571,574,575,579,580,583,585,591,596,598,600,604,607,609,618,619,620,632,635,638,641,642,652,656,661,664,665,668,669,678,679,680,681,685,689,690,691,693,694,697,699,700,702,705,706,709,710,711,715,736,762,778,799,825 +0403_00256 10,11,12,19,20,21,22,144,147,179,182,284,285,287,309,333,340,342,345,347,348,353,367,368,381,406,407,564,568,572,583,611,615,618,638,640,662,663,664,680,681,682,690,691,701,702 +0403_00257 10,11,12,19,20,21,22,179,182,186,189,284,285,287,309,333,340,342,345,347,348,353,367,368,381,406,407,564,568,572,583,611,615,618,638,640,662,663,664,680,681,682,690,691,701,702 +0403_00258 10,11,12,15,16,19,20,21,22,31,144,147,179,181,182,256,257,284,285,286,287,300,309,315,333,334,340,342,345,346,347,352,353,356,357,359,366,367,371,373,374,375,376,377,380,382,385,388,390,391,392,393,394,397,398,400,401,404,406,407,408,412,417,419,421,426,431,436,440,442,443,444,446,447,448,450,451,452,454,457,465,473,483,485,488,489,492,494,496,505,507,520,522,524,528,531,536,539,541,546,550,554,556,561,568,572,573,577,581,583,586,593,594,597,600,602,613,614,615,618,622,625,629,637,638,639,640,646,647,648,651,655,657,658,663,664,673,674,675,681,683,684,691,692,703 +0403_00259 10,11,12,19,20,21,284,285,287,309,333,345,353,381,407,421,441,444,453,536,580,583,618,638,680,681,685,689,690,693,697,699,705 +0403_00260 10,11,12,19,20,21,22,179,182,186,189,284,285,287,309,333,340,342,345,347,348,353,367,368,381,406,407,564,568,572,583,611,615,618,638,640,662,663,664,680,681,682,690,691,701,702 +0403_00261 10,11,12,19,20,21,22,144,147,179,182,284,285,287,309,333,340,342,345,347,348,353,367,368,381,406,407,564,568,572,583,611,615,618,638,640,662,663,664,680,681,682,690,691,701,702 +0403_00262 10,11,12,15,16,17,19,20,21,144,146,147,151,154,179,181,182,256,257,258,259,284,285,286,287,300,309,333,340,341,342,345,346,347,352,353,356,358,359,360,366,367,374,376,377,378,379,380,382,385,387,388,389,390,391,392,393,394,397,398,400,401,404,406,407,417,419,421,432,438,439,440,442,443,444,448,450,451,452,454,465,473,483,485,486,488,489,492,494,495,496,500,505,507,520,522,524,528,531,536,537,539,541,546,548,550,554,556,561,567,568,570,572,573,581,583,586,593,594,597,602,603,612,613,614,615,618,622,625,629,637,638,639,640,646,648,651,655,657,658,660,663,664,674,675,681,682,683,684,691,692,703 +0403_00263 10,11,12,19,20,21,179,180,256,284,285,287,309,333,334,340,342,345,347,353,356,357,367,371,372,381,382,383,385,407,417,421,431,435,441,442,444,447,453,463,471,491,499,517,521,525,536,538,542,543,549,553,557,565,568,571,572,574,575,579,580,583,585,591,596,598,600,604,607,609,618,619,620,635,638,641,642,652,656,661,664,665,668,669,678,679,680,681,682,685,689,690,691,693,694,697,699,700,702,705,706,709,710,711,736,799 +0403_00264 10,11,15,19,20,21,284,285,286,287,300,309,333,339,341,345,346,347,352,353,366,367,375,381,394,406,407,421,441,444,453,529,536,537,567,582,615,616,618,640,643,644 +0403_00265 10,11,12,15,16,19,20,284,285,286,287,300,309,333,339,341,345,346,352,353,366,375,381,391,393,394,407,421,440,441,444,452,453,529,536,537,541,567,580,583,593,603,614,618,638,644,646,647,657,660,680,681,684,685,690,693 +0403_00266 10,11,12,19,20,21,22,179,182,186,189,284,285,287,309,333,340,342,345,347,348,353,367,368,381,406,407,564,568,572,583,611,615,618,638,640,662,663,664,680,681,682,690,691,701,702 +0403_00267 10,11,12,19,20,21,22,179,182,186,189,284,285,287,309,333,340,342,345,347,348,353,367,368,381,406,407,564,568,572,583,611,615,618,638,640,662,663,664,680,681,682,690,691,701,702 +0403_00268 10,11,12,19,20,21,22,144,147,179,182,284,285,287,309,333,340,342,345,347,348,353,367,368,381,406,407,564,568,572,583,611,615,618,638,640,662,663,664,680,681,682,690,691,701,702 +0403_00269 10,11,12,19,20,21,22,179,182,186,189,284,285,287,309,333,340,342,345,347,348,353,367,368,381,406,407,564,568,572,583,611,615,618,638,640,662,663,664,680,681,682,690,691,701,702 +0403_00270 10,11,12,19,20,21,22,179,182,284,285,287,309,333,340,342,345,347,348,353,367,368,381,406,407,421,433,444,463,536,538,564,568,572,580,582,583,606,611,615,618,638,640,643,662,663,664,680,681,682,685,687,690,691,694,701,702 +0403_00271 10,11,12,15,19,20,21,284,285,286,287,300,309,333,345,346,352,353,366,381,391,393,394,407,421,440,441,444,452,453,529,536,537,541,567,580,583,593,603,614,618,638,644,646,647,657,660,680,681,684,685,689,690,693,697,699,705 +0403_00272 10,11,12,13,19,20,21,22,23,144,147,179,182,186,189,284,285,287,309,333,340,342,345,347,348,353,367,368,381,406,407,564,568,572,583,611,615,618,638,640,662,663,664,680,681,682,690,691,701,702 +0403_00273 10,11,19,20,284,285,287,309,333,342,345,353,375,381,407,421,433,441,444,453,536,580,583,618,638,681,685,687,688 +0403_00274 10,11,12,13,19,20,21,22,23,179,182,186,189,193,196,284,285,287,309,333,340,342,345,347,348,353,367,368,381,406,407,564,568,572,583,611,615,618,638,640,662,663,664,680,681,682,690,691,701,702 +0403_00275 10,11,12,15,16,17,19,20,21,22,31,32,144,146,147,151,154,158,161,179,181,182,256,257,258,259,284,285,286,287,300,309,315,333,340,341,342,345,346,347,348,352,353,356,358,359,360,366,367,368,374,376,377,378,379,380,381,385,387,388,389,390,391,392,394,397,398,404,406,407,408,412,417,419,426,432,438,439,442,443,448,450,451,454,457,465,473,483,485,486,488,492,496,500,505,507,520,522,524,531,539,541,546,548,550,556,561,564,567,568,570,572,573,583,586,593,594,597,602,612,613,614,615,618,622,629,637,638,639,640,655,657,658,660,662,663,664,675,681,682,683,684,691,692,703 +0403_00276 10,11,12,15,16,19,20,21,284,285,286,287,300,309,333,339,341,345,346,352,353,366,375,381,391,393,394,407,421,440,441,444,452,453,529,536,537,541,567,570,580,583,593,603,612,614,618,638,644,646,647,657,660,681,684,685,686,692,694,695,696,703 +0403_00277 10,11,15,19,20,21,284,285,286,287,309,345,346,347,352,353,366,367,381,391,392,407,421,441,444,453,537,541,567,572,603,657,660 +0403_00278 10,11,12,15,16,17,19,20,21,31,144,146,147,151,154,179,181,182,256,257,258,259,284,285,286,287,300,309,315,333,340,341,342,345,346,347,352,353,356,358,359,360,366,367,374,376,377,378,379,380,385,387,388,389,390,391,392,394,397,398,404,406,407,408,412,417,419,426,432,438,439,442,443,448,450,451,454,457,465,473,483,485,486,488,492,496,500,505,507,520,522,524,531,539,541,546,548,550,556,561,568,570,572,573,583,586,593,594,597,602,612,613,614,615,618,622,629,637,638,639,640,655,657,658,663,664,675,681,683,684,691,692,703 +0403_00279 10,11,12,15,16,17,19,20,21,22,31,32,144,146,147,151,154,179,181,182,256,257,258,259,284,285,286,287,300,309,315,333,340,341,342,345,346,347,352,353,356,358,359,360,366,367,374,376,377,378,379,380,385,387,388,389,390,391,392,394,397,398,404,406,407,408,412,417,419,426,432,438,439,442,443,448,450,451,454,457,465,473,483,485,486,488,492,496,500,505,507,520,522,524,531,539,541,546,548,550,556,561,568,570,572,573,583,586,593,594,597,602,612,613,614,615,618,622,629,637,638,639,640,655,657,658,663,664,675,681,683,684,691,692,703 +0403_00280 10,11,19,20,21,179,182,284,285,287,309,333,340,342,345,347,353,367,406,407,568,572,583,615,618,638,640,663,664,680,681,682,690,691,702 +0403_00281 10,11,12,13,15,16,17,19,20,21,22,31,32,144,146,147,151,154,158,161,179,181,182,184,185,186,256,257,258,259,284,285,286,287,300,309,315,333,334,340,341,342,345,346,347,352,353,356,358,359,360,366,367,374,376,377,378,379,380,385,387,388,389,390,391,392,394,397,398,404,406,407,408,412,417,419,421,426,431,432,435,438,439,440,442,443,444,446,447,448,450,451,452,454,457,465,473,483,485,486,488,491,492,496,500,503,505,507,517,520,522,524,531,536,539,541,546,548,550,554,556,557,561,567,568,570,572,573,580,583,586,593,594,597,600,602,612,613,614,615,618,622,629,637,638,639,640,641,655,657,658,660,663,664,673,674,675,681,682,683,684,691,692,703 +0403_00282 10,11,12,13,19,20,21,22,23,144,147,179,182,186,189,193,196,284,285,287,309,333,340,342,345,347,348,353,367,368,381,406,407,564,568,572,583,611,615,618,638,640,662,663,664,680,681,682,690,691,701,702 +0403_00283 10,11,12,13,15,16,17,19,20,21,22,31,32,144,146,147,151,154,158,161,179,181,182,186,188,189,256,257,258,259,260,261,284,285,286,287,300,309,315,333,334,340,341,342,345,346,347,352,353,356,357,358,359,360,366,367,371,372,373,374,376,377,378,379,380,382,385,387,388,389,390,391,392,393,394,397,398,400,401,404,406,407,408,412,417,419,421,426,431,432,435,436,438,439,440,442,443,444,446,447,448,450,451,452,454,457,465,471,473,483,485,486,488,489,491,492,494,495,496,500,503,505,507,517,520,521,522,524,525,528,529,531,536,537,539,540,541,546,547,548,550,553,554,556,557,561,565,567,568,570,571,572,573,577,578,579,580,581,583,585,586,593,594,596,597,598,600,601,602,603,604,608,609,612,613,614,615,618,619,622,624,625,629,634,635,637,638,639,640,641,647,648,655,657,658,660,661,663,664,665,666,669,672,673,674,675,678,679,681,682,683,684,685,691,692,696,703,709,710 +0403_00284 10,11,12,15,16,17,19,20,21,31,144,146,147,151,154,179,181,182,256,257,258,259,284,285,286,287,300,309,315,333,340,341,342,345,346,347,352,353,356,358,359,360,366,367,374,376,377,378,379,380,385,387,388,389,390,391,392,394,397,398,404,406,407,408,412,417,419,426,432,438,439,442,443,448,450,451,454,457,465,473,483,485,486,488,492,496,500,505,507,520,522,524,531,539,541,546,548,550,556,561,567,568,570,572,573,583,586,593,594,597,602,612,613,614,615,618,622,629,637,638,639,640,655,657,658,660,663,664,675,681,682,683,684,691,692,703 +0403_00285 10,11,19,20,21,144,147,256,257,284,285,287,309,333,342,345,347,353,356,367,371,372,381,382,385,406,407,410,417,421,433,435,441,442,444,447,453,463,471,477,491,494,499,517,521,525,536,538,542,543,549,553,554,557,565,566,568,571,572,574,575,579,580,583,585,590,595,596,598,600,604,605,606,607,609,615,618,620,621,624,627,633,635,638,641,642,652,656,661,663,664,665,667,668,669,672,673,678,679,680,681,685,690,691,693,694,695,702,706,707 +0403_00286 10,11,12,15,16,17,19,20,21,22,31,32,144,146,147,151,154,179,181,182,256,257,258,259,284,285,286,287,300,309,315,333,340,341,342,345,346,347,352,353,356,358,359,360,366,367,374,376,377,378,379,380,385,387,388,389,390,391,392,394,397,398,404,406,407,408,412,417,419,426,432,438,439,442,443,448,450,451,454,457,465,473,483,485,486,488,492,496,500,505,507,520,522,524,531,539,541,546,548,550,556,561,568,570,572,573,583,586,593,594,597,602,612,613,614,615,618,622,629,637,638,639,640,655,657,658,663,664,675,681,683,684,691,692,703 +0403_00287 10,11,12,15,16,17,19,20,21,31,144,146,147,151,154,179,181,182,256,257,258,259,284,285,286,287,300,309,315,333,340,341,342,345,346,347,352,353,356,358,359,360,366,367,374,376,377,378,379,380,382,385,387,388,389,390,391,392,393,394,397,398,400,401,404,406,407,408,412,417,419,421,426,432,438,439,440,442,443,444,448,450,451,452,454,457,465,473,483,485,486,488,489,492,494,495,496,500,505,507,520,522,524,528,531,536,537,539,541,546,548,550,554,556,561,568,570,572,573,581,583,586,593,594,597,602,603,612,613,614,615,618,622,625,629,637,638,639,640,648,655,657,658,663,664,674,675,681,683,684,691,692,703 +0403_00288 10,11,19,20,21,179,182,284,285,287,309,333,340,342,345,347,348,353,367,368,375,381,406,407,564,568,572,583,611,615,618,638,640,662,663,664,680,681,682,690,691,701,702 +0403_00289 10,11,19,20,284,285,287,309,333,334,338,342,345,353,375,381,407,421,441,444,453,463,536,538,568,580,618,638,664,709 +0403_00290 10,11,19,20,284,285,287,309,333,334,336,345,347,353,367,375,381,407,421,441,444,453,536,572,580,582,618,638,640,643,709 +0403_00291 10,11,15,19,20,179,181,182,256,257,284,285,286,287,309,333,334,345,346,352,353,356,357,359,366,371,372,373,374,377,381,385,388,391,397,404,407,417,419,421,431,435,436,441,442,443,444,446,447,448,450,453,454,465,471,473,483,491,492,494,496,503,507,517,521,522,524,525,531,536,539,540,541,546,547,549,550,553,554,556,557,565,571,574,575,578,579,580,583,585,586,593,596,598,600,601,604,608,609,614,618,619,620,624,629,634,635,638,641,642,656,657,658,661,665,666,668,669,672,673,678,679,683,684,686,709,711 +0403_00292 10,11,15,16,19,20,34,284,285,286,287,294,300,309,333,339,341,345,346,350,352,353,354,366,369,381,391,393,394,407,414,421,440,441,444,452,453,529,536,537,541,567,570,603,612,614,644,646,647,657,660 +0403_00293 10,11,12,15,19,20,21,22,179,182,284,285,286,287,300,309,333,339,340,341,342,345,346,347,348,352,353,366,367,368,375,381,391,393,394,406,407,421,440,441,444,452,453,463,529,536,538,541,564,567,568,572,583,593,606,614,615,616,618,638,639,640,644,646,647,657,660,662,663,664,680,681,682,683,684,690,691,692,702,703,704 +0403_00294 10,19,20,21,34,284,285,287,309,345,347,353,367,375,409,459,460 +0403_00295 10,11,12,13,15,16,17,19,20,21,22,23,31,32,34,144,146,147,151,154,179,181,182,256,257,258,259,284,285,286,287,294,300,309,315,333,334,335,340,341,342,345,346,347,350,352,353,354,356,358,359,360,366,367,369,374,375,376,377,378,379,380,385,387,388,389,390,391,392,393,394,397,398,404,406,407,408,412,414,417,419,421,426,432,438,439,440,442,443,444,448,450,451,452,454,457,463,465,473,483,485,486,488,492,496,500,505,507,520,522,524,529,531,536,538,539,541,546,548,550,556,561,567,568,570,572,573,580,581,583,586,593,594,597,602,612,613,614,615,618,622,629,637,638,639,640,644,646,647,655,657,658,660,663,664,675,681,682,683,684,687,691,692,703,709,712 +0403_00296 10,11,15,16,19,179,181,182,256,257,284,285,286,287,300,333,345,346,352,356,359,366,371,372,373,374,376,377,379,380,385,388,390,391,393,394,397,400,401,404,417,419,421,435,436,439,442,443,446,447,448,450,451,452,454,465,473,483,485,488,489,492,496,503,505,507,517,520,522,524,528,531,539,540,541,546,547,550,556,561,573,577,586,594,597,602,614,622,629,637,644,646,647,648,655,658,675 +0403_00297 10,11,19,20,21,144,147,284,285,287,309,333,340,342,345,347,353,367,381,406,407,421,433,441,444,453,463,536,538,568,572,580,582,583,589,606,615,618,638,640,643,663,664,680,681,685,687,690,691,693,694,702,706 +0403_00298 10,11,15,16,19,144,146,147,284,285,286,287,300,345,346,352,353,366,375,376,391,392,393,394,419,421,440,444,451,452,489,520,537,541,561,570,597,603,612,637,644,648,655 +0403_00299 10,11,12,15,16,19,20,21,34,35,284,285,286,287,294,300,309,333,339,341,345,346,350,352,353,354,366,369,381,394,407,421,441,444,453,529,536,537,567,580,618,638,644 +0403_00300 10,11,12,13,15,16,17,19,20,21,22,31,32,144,146,147,151,154,179,181,182,186,189,256,257,258,259,284,285,286,287,300,309,315,333,340,341,342,345,346,347,348,352,353,356,358,359,360,366,367,368,374,376,377,378,379,380,381,385,387,388,389,390,391,392,394,397,398,404,406,407,408,412,417,419,426,432,438,439,442,443,448,450,451,454,457,465,473,483,485,486,488,492,496,500,505,507,520,522,524,531,539,541,546,548,550,556,561,564,567,568,570,572,573,583,586,593,594,597,602,612,613,614,615,618,622,629,637,638,639,640,655,657,658,660,662,663,664,675,680,681,682,683,684,690,691,692,702,703 +0403_00301 10,11,12,15,16,19,20,21,179,180,256,284,285,286,287,300,302,309,333,334,339,341,342,345,346,352,353,356,357,366,371,372,377,378,381,382,383,385,394,396,402,407,417,421,424,431,435,438,441,442,444,447,450,453,455,456,465,471,491,499,503,515,517,521,525,529,536,537,542,543,544,546,547,549,550,553,557,559,565,567,571,574,575,579,580,583,585,588,591,593,596,600,601,604,607,608,609,618,619,620,634,635,638,641,642,644,650,652,656,661,665,666,668,669,678,679,680,681,684,685,689,690,693,697,699,705,709,710,711,715,738,764,778,801,827 +0403_00302 10,11,15,19,20,284,285,286,287,300,309,333,345,346,352,353,366,375,381,391,393,394,407,421,440,441,444,452,453,529,536,541,580,593,614,618,638,644,646,647,657,683,686 +0403_00303 10,11,15,19,20,284,285,286,287,300,309,333,339,341,345,346,352,353,366,375,381,391,393,394,407,421,440,441,444,452,453,529,536,537,541,567,603,618,644,646,647,657,660 +0403_00304 10,11,12,13,15,16,19,20,21,22,23,31,32,144,147,179,181,182,186,189,256,257,284,285,286,287,300,309,315,333,334,340,342,345,346,347,348,352,353,356,357,359,366,367,368,371,373,374,375,376,377,380,381,382,385,388,390,391,392,393,394,397,398,400,401,404,406,407,408,412,417,419,421,426,431,436,440,442,443,444,446,447,448,450,451,452,454,457,465,473,483,485,488,489,492,494,496,505,507,520,522,524,528,531,536,539,541,546,550,554,556,561,564,568,572,573,577,581,583,586,593,594,597,600,602,613,614,615,618,622,625,629,637,638,639,640,646,647,648,651,655,657,658,662,663,664,673,674,675,680,681,682,683,684,690,691,692,702,703 +0403_00305 10,11,12,19,20,21,34,179,180,256,284,285,287,309,333,334,342,345,353,356,357,367,371,372,375,381,382,383,385,406,407,409,417,421,431,435,441,442,444,447,453,459,460,471,477,491,499,517,521,525,536,542,543,545,549,553,557,565,566,568,571,574,575,579,580,583,585,590,595,596,598,600,604,605,607,609,618,619,620,627,631,635,638,641,642,652,656,661,663,665,667,669,678,679,680,681,685,689,690,691,693,694,697,699,700,701,702,705,706,709,710,711,715,736,762,778,799,825 +0403_00306 10,11,15,16,17,19,20,284,285,286,287,300,309,333,339,341,345,346,352,353,366,376,381,391,394,407,419,421,441,444,451,453,454,488,529,536,537,567,580,583,593,618,638,644,681,684,685,692,696 +0403_00307 10,11,12,15,19,20,21,179,182,284,285,286,287,300,309,333,339,340,341,342,345,346,347,348,352,353,366,367,368,375,381,391,393,394,406,407,421,440,444,452,529,541,564,567,568,572,583,593,614,615,616,618,638,639,640,644,646,647,657,660,662,663,664,680,681,682,683,684,690,691,692,702,703,704 +0403_00308 10,11,12,15,19,20,21,179,182,284,285,286,287,300,309,333,339,340,341,342,345,346,347,348,352,353,366,367,368,375,381,391,393,394,406,407,421,440,444,452,529,541,564,567,568,572,583,593,614,615,616,618,638,639,640,644,646,647,657,660,662,663,664,680,681,682,683,684,690,691,692,702,703,704 +0403_00309 10,11,15,19,20,179,181,182,284,285,286,287,300,309,333,339,341,345,346,352,353,366,381,391,393,394,407,421,441,444,453,529,536,537,541,567,580,583,593,603,614,618,638,644,657,660,680,681,684,685,690,693 +0403_00310 10,11,12,15,19,20,21,179,182,284,285,286,287,300,309,333,339,340,341,342,345,346,347,348,352,353,366,367,368,375,381,391,393,394,406,407,421,440,444,452,529,541,564,567,568,572,583,593,614,615,616,618,638,639,640,644,646,647,657,660,662,663,664,680,681,682,683,684,690,691,692,702,703,704 +0403_00311 10,11,19,20,179,180,256,284,285,287,309,333,334,342,345,353,356,357,371,372,381,382,383,385,407,417,421,431,435,441,442,444,447,453,471,491,494,499,517,521,525,536,542,543,549,553,554,557,565,571,574,575,579,580,583,585,591,596,598,600,604,607,609,618,619,620,624,635,638,641,642,652,656,661,665,668,669,672,673,678,679,680,681,685,689,690,691,693,694,699,702,705,706,709,710,711,715,778 +0403_00312 10,11,12,19,20,21,179,180,256,284,285,287,309,333,334,340,342,345,347,353,356,357,367,371,372,375,381,382,383,385,406,407,417,421,431,435,441,442,444,447,453,463,471,477,491,499,517,521,525,536,538,542,543,545,549,553,557,565,566,568,571,572,574,575,579,580,583,585,590,591,595,596,598,600,604,605,607,609,618,619,620,627,631,632,635,638,641,642,652,656,661,663,664,665,667,668,669,678,679,680,681,682,685,689,690,691,693,694,697,699,700,701,702,705,706,709,710,711,715,736,762,778,799,825 +0403_00313 10,11,12,19,20,21,179,180,256,284,285,287,309,333,334,340,342,345,347,353,356,357,367,371,372,375,381,382,383,385,406,407,417,421,431,435,441,442,444,447,453,463,471,477,491,499,517,521,525,536,538,542,543,545,549,553,557,565,566,568,571,572,574,575,579,580,583,585,590,591,595,596,598,600,604,605,607,609,618,619,620,627,631,632,635,638,641,642,652,656,661,663,664,665,667,668,669,678,679,680,681,682,685,689,690,691,693,694,697,699,700,701,702,705,706,709,710,711,715,736,762,778,799,825 +0403_00314 10,11,15,19,20,179,180,256,284,285,286,287,300,309,333,334,341,342,345,352,353,356,357,371,372,377,378,381,382,383,385,394,407,417,421,431,435,438,441,442,444,447,450,453,465,471,491,494,499,517,521,525,536,542,543,544,546,549,550,553,554,557,565,567,571,574,575,579,580,581,583,585,588,591,593,596,598,600,601,604,607,608,609,618,619,620,624,625,634,635,638,639,641,642,652,656,661,665,666,668,669,672,673,674,678,679,680,681,682,684,685,687,689,690,693,699,700,705,709,710,711,736,759,764,799,822,827 +0403_00315 10,11,19,20,21,179,182,284,285,287,309,333,340,342,345,347,353,367,381,406,407,421,441,444,453,463,536,538,568,572,580,582,583,615,618,638,640,643,663,664,680,681,682,685,687,690,691,693,694,702,706 +0403_00316 10,11,12,15,16,19,20,21,31,144,147,151,154,179,181,182,256,257,284,285,286,287,300,309,315,333,340,342,345,346,347,352,353,356,359,366,367,371,372,373,374,376,377,379,380,385,388,390,391,392,394,397,398,404,406,407,408,412,417,419,421,426,435,436,439,442,443,446,447,448,450,451,452,454,457,465,473,483,485,488,492,496,503,505,507,517,520,522,524,531,539,540,541,546,547,550,556,561,567,568,572,573,577,583,586,593,594,597,602,613,614,615,618,622,629,637,638,639,640,644,646,647,648,655,657,658,660,663,664,675,681,682,683,684,691,692,703 +0403_00317 10,11,15,19,20,284,285,286,287,300,309,333,334,336,339,341,345,346,352,353,366,375,381,394,407,421,441,444,453,529,536,537,567,580,618,638,644,709 +0403_00318 10,11,15,16,19,20,179,181,182,256,257,284,285,286,287,300,309,333,334,345,346,347,352,353,356,357,359,366,367,371,373,374,376,377,380,382,385,388,390,391,393,394,397,400,401,404,407,417,419,421,431,436,440,442,443,444,446,447,448,450,451,452,454,465,473,483,485,488,489,492,494,496,505,507,520,522,524,528,529,531,536,539,541,546,549,550,554,556,561,572,573,574,577,581,582,586,594,597,600,602,614,618,622,625,629,637,639,643,646,647,648,651,655,658,668,673,674,675 +0403_00319 10,11,15,16,17,19,20,144,146,147,179,181,182,256,257,258,259,284,285,286,287,300,333,341,352,353,356,358,359,360,366,374,376,377,378,379,380,382,385,387,388,389,390,391,393,394,397,400,401,404,417,419,421,432,438,439,440,442,443,444,448,450,451,452,454,465,473,483,485,486,488,489,492,494,495,496,500,505,507,520,522,524,528,529,531,536,537,539,541,546,548,550,554,556,561,570,573,581,586,594,597,602,603,612,614,622,625,629,637,646,648,651,655,658,674,675 +0403_00320 10,11,15,16,19,20,179,181,182,256,257,284,285,286,287,300,333,345,346,352,353,356,359,366,371,372,373,374,376,377,380,382,385,388,390,391,393,394,397,400,401,404,417,419,421,435,436,440,442,443,444,446,447,448,450,451,452,454,465,473,483,485,488,489,492,494,496,503,505,507,517,520,522,524,528,529,531,536,539,540,541,546,547,550,554,556,561,573,577,581,586,594,597,602,614,622,625,629,637,644,646,647,648,651,655,658,673,674,675 +0403_00321 10,11,19,20,144,147,256,257,284,285,287,309,333,334,345,347,353,356,357,367,371,372,381,382,385,406,407,410,417,421,431,435,437,441,442,444,447,449,453,471,477,491,494,499,517,521,525,536,542,543,549,553,554,557,565,566,571,574,575,576,580,582,589,590,595,598,600,605,607,615,618,620,621,624,626,627,633,638,640,642,643,652,656,667,668,672,673,682,687,688,709 +0403_00322 10,11,15,19,20,34,284,285,286,287,294,300,309,333,339,341,345,346,350,352,353,354,366,369,375,381,391,393,394,407,414,421,440,441,444,452,453,529,536,537,541,567,603,618,644,646,647,657,660 +0403_00323 10,11,19,20,284,285,287,309,333,345,353,375,381,407,417,421,435,441,442,444,447,453,517,525,554,574,600,620,668,672,673 +0403_00324 10,11,12,19,20,21,179,180,256,284,285,287,309,333,334,342,345,353,356,357,371,372,381,382,383,385,407,417,421,431,435,441,442,444,447,453,471,491,499,517,521,525,542,543,545,549,553,554,557,565,568,571,574,575,579,583,585,591,596,600,604,607,609,618,619,620,632,635,638,641,642,652,656,661,664,665,668,669,672,673,678,679,680,681,689,690,700,709,710,711,715,736,762,778,799,825 +0403_00325 10,11,12,19,20,21,179,180,256,284,285,287,309,333,334,342,345,353,356,357,371,372,381,382,383,385,407,417,421,431,435,441,442,444,447,453,471,491,499,517,521,525,542,543,545,549,553,554,557,565,568,571,574,575,579,583,585,591,596,600,604,607,609,618,619,620,632,635,638,641,642,652,656,661,664,665,668,669,672,673,678,679,680,681,689,690,700,709,710,711,715,736,762,778,799,825 +0403_00326 10,11,15,19,20,284,285,286,287,300,309,345,346,347,352,353,366,367,391,393,394,407,529,541,567,572,644,657,660 +0403_00327 10,11,15,19,20,284,285,286,287,300,309,333,339,341,345,346,352,353,366,375,381,394,407,421,441,444,453,529,536,537,567,580,583,593,618,638,644,681,685 +0403_00328 10,11,15,19,20,34,284,285,286,287,294,300,309,333,339,341,345,346,350,352,353,354,366,369,375,381,394,407,413,421,441,444,453,508,529,536,537,567,580,587,618,638,644 +0403_00329 10,11,12,15,19,20,21,179,180,256,284,285,286,287,300,309,333,334,339,341,342,345,346,352,353,356,357,366,371,372,381,382,383,385,394,407,417,421,431,435,441,442,444,447,453,471,491,499,517,521,525,529,536,537,542,543,545,549,553,557,565,567,568,571,574,575,579,580,583,585,591,593,596,600,604,607,608,609,618,619,620,632,635,638,641,642,644,652,656,661,664,665,668,669,678,679,680,681,684,685,689,690,692,693,697,699,700,704,705,709,710,711,715,736,762,778,799,825 +0403_00330 10,11,19,20,179,180,256,284,285,287,309,333,334,342,345,353,356,357,371,372,381,382,383,385,407,417,421,431,435,441,442,444,447,453,471,491,494,499,517,521,525,536,542,543,549,553,554,557,565,571,574,575,579,580,583,585,591,596,598,600,604,607,609,618,619,620,624,635,638,641,642,652,656,661,665,668,669,672,673,678,679,680,681,682,685,687,689,690,693,699,700,705,709,710,711,736,799 +0403_00331 10,11,15,16,19,284,285,286,287,300,333,345,346,352,353,366,375,391,393,394,421,440,444,452,529,541,593,614,644,646,647,657 +0403_00332 10,11,15,19,20,34,284,285,286,287,294,300,309,333,339,341,345,346,350,352,353,354,366,369,375,381,394,407,413,421,441,444,453,508,529,536,537,567,580,587,618,638,644 +0403_00333 10,11,15,16,19,144,146,147,256,257,284,285,286,287,300,309,333,339,341,345,346,347,352,353,356,358,359,366,367,371,373,374,376,377,380,388,390,391,393,394,397,400,401,404,407,417,419,432,436,438,442,443,446,447,448,450,451,454,473,483,485,486,488,489,491,492,496,500,503,505,507,520,522,524,528,529,539,540,541,546,547,548,557,561,567,570,571,572,573,583,586,593,594,596,597,600,608,609,612,614,618,637,638,641,644,655,658,666,675,681,683,684,692,703 +0403_00334 10,11,19,20,284,285,287,309,333,334,338,342,345,353,375,381,407,421,441,444,453,463,536,538,568,580,583,618,638,664,709,711 +0403_00335 10,11,15,16,19,20,144,146,147,256,257,284,285,286,287,300,309,333,339,341,345,346,352,353,356,358,359,366,371,373,374,375,376,377,380,381,388,390,391,392,394,397,398,404,407,417,419,421,432,436,438,441,442,443,444,446,447,448,450,451,453,454,473,483,485,486,488,491,492,496,500,503,505,507,520,522,524,529,536,537,539,540,541,546,547,548,557,561,567,570,571,573,580,583,586,593,594,596,597,600,608,609,612,614,618,637,638,641,644,655,658,666,675,681,683,684,685,686,692,696,703 +0403_00336 10,11,15,19,20,179,181,182,256,257,284,285,286,287,309,333,334,345,346,352,353,356,357,359,366,371,372,373,374,377,381,385,388,391,397,404,407,417,419,421,431,435,436,441,442,443,444,446,447,448,450,453,454,465,471,473,483,491,492,494,496,503,507,517,521,522,524,525,531,536,539,540,541,546,547,549,550,553,554,556,557,565,571,574,575,577,578,579,580,581,583,585,586,593,596,598,600,601,604,608,609,614,618,619,620,624,625,629,634,635,638,639,641,642,656,657,658,661,665,666,668,669,672,673,674,678,679,681,684,685,692,696,703,709,710 +0403_00337 10,11,15,19,20,179,181,182,256,257,284,285,286,287,309,333,341,345,346,352,353,356,358,359,366,371,372,373,374,377,381,385,388,391,397,404,407,417,419,421,432,435,436,438,441,442,443,444,446,447,448,450,453,454,462,465,471,473,483,491,492,494,495,496,503,507,517,521,522,524,525,531,536,537,539,540,541,546,547,549,550,553,554,556,557,565,567,571,574,575,577,578,579,580,583,585,586,593,596,598,600,601,603,604,608,609,614,618,619,620,624,629,634,635,638,641,642,656,657,658,660,661,665,666,668,669,672,673,678,679,680,681,684,685,690,693 +0403_00338 10,11,12,15,19,20,179,180,256,284,285,286,287,300,309,333,334,339,341,342,345,346,352,353,356,357,366,371,372,381,382,383,385,394,407,417,421,431,435,441,442,444,447,453,471,491,499,517,521,525,529,536,537,542,543,549,553,557,565,567,571,574,575,579,580,583,585,591,593,596,600,604,607,608,609,618,619,620,635,638,641,642,644,652,656,661,665,668,669,678,679,680,681,684,685,689,690,693,697,699,705,709,710,711,715,778 +0403_00339 10,11,12,15,19,20,179,180,256,284,285,286,287,300,309,333,334,339,341,342,345,346,352,353,356,357,366,371,372,381,382,383,385,394,407,417,421,431,435,441,442,444,447,453,471,491,499,517,521,525,529,536,537,542,543,549,553,557,565,567,571,574,575,579,580,583,585,591,593,596,600,604,607,608,609,618,619,620,635,638,641,642,644,652,656,661,665,668,669,678,679,680,681,684,685,689,690,693,697,699,705,709,710,711,715,778 +0403_00340 10,11,12,15,16,19,20,21,179,180,256,284,285,286,287,300,309,333,334,339,341,342,345,346,352,353,356,357,366,371,372,377,378,381,382,383,385,394,407,417,421,431,433,435,438,441,442,444,447,450,453,465,471,491,494,499,517,521,525,529,536,537,542,543,544,546,549,550,553,554,557,565,567,571,574,575,579,580,581,583,585,588,591,593,596,598,600,601,604,607,608,609,618,619,620,624,625,634,635,638,641,642,644,652,656,661,665,666,668,669,672,673,674,678,679,680,681,684,685,687,688,689,690,693,697,699,700,705,709,710,711,736,759,764,799,822,827 +0403_00341 10,11,12,15,16,19,20,21,144,147,179,181,182,256,257,284,285,286,287,300,309,333,340,342,345,346,347,352,353,356,359,366,367,371,372,373,374,376,377,379,380,385,388,390,391,392,394,397,398,404,406,407,417,419,421,435,436,439,442,443,446,447,448,450,451,452,454,465,473,483,485,488,492,496,503,505,507,517,520,522,524,531,539,540,541,546,547,550,556,561,567,568,572,573,577,583,586,593,594,597,602,613,614,615,618,622,629,637,638,639,640,644,646,647,648,655,657,658,660,663,664,675,681,682,683,684,691,692,703 +0403_00342 10,11,15,19,20,284,285,286,287,300,309,333,334,336,339,341,345,346,352,353,366,375,381,394,407,421,441,444,453,529,536,537,567,580,583,593,618,638,644,681,685,709,711 +0403_00343 10,11,15,19,20,284,285,286,287,300,309,333,334,336,339,341,345,346,352,353,366,375,381,394,407,421,441,444,453,529,536,537,567,580,583,593,618,638,644,681,685,709,711 +0403_00344 10,11,12,19,20,179,180,256,284,285,287,309,333,334,340,342,345,347,353,356,357,367,371,372,381,385,407,417,421,431,435,441,442,444,447,453,463,471,491,517,521,525,536,538,549,553,557,565,568,571,572,574,575,579,580,583,585,596,598,600,604,609,618,619,620,635,638,641,642,656,661,664,665,668,669,678,679,680,681,685,689,690,693,697,699,705,709,710,711 +0403_00345 10,11,12,19,20,179,180,256,284,285,287,309,333,334,340,342,345,347,353,356,357,367,371,372,381,385,407,417,421,431,435,441,442,444,447,453,463,471,491,517,521,525,536,538,549,553,557,565,568,571,572,574,575,579,580,583,585,596,598,600,604,609,618,619,620,635,638,641,642,656,661,664,665,668,669,678,679,680,681,685,689,690,693,697,699,705,709,710,711 +0403_00346 10,11,15,16,17,19,179,181,182,186,188,189,256,257,258,259,284,285,286,287,300,333,341,345,346,352,353,356,358,359,360,366,371,373,374,376,377,378,379,380,382,385,387,388,389,390,391,393,394,397,400,401,404,417,419,421,432,436,438,439,440,442,443,444,446,447,448,450,451,452,454,465,473,483,485,486,488,489,492,494,495,496,500,503,505,507,517,520,522,524,528,531,536,537,539,540,541,546,547,548,550,554,556,561,570,573,578,581,586,594,597,602,603,612,614,622,625,629,637,648,655,657,658,674,675 +0403_00347 10,11,12,15,16,19,20,179,181,182,256,257,284,285,286,287,300,309,333,334,341,342,345,346,347,352,353,356,357,358,359,366,367,371,373,374,375,377,382,383,385,388,391,394,397,404,407,417,419,431,432,436,438,442,443,446,447,448,450,454,462,465,471,473,483,491,492,496,498,499,507,521,522,524,525,529,531,539,540,541,542,544,546,549,550,553,556,557,565,567,571,572,574,575,578,579,583,585,586,588,591,593,596,600,601,604,607,608,609,614,618,619,620,629,634,635,638,639,641,642,652,656,657,658,660,661,665,666,668,669,678,679,680,681,682,683,684,690,692,703,704,709,710,711,713 +0403_00348 10,11,15,16,19,179,181,182,256,257,284,285,286,287,300,333,334,345,346,352,356,357,359,366,371,373,374,375,376,377,379,380,385,388,390,391,393,394,397,400,401,404,417,419,421,431,436,439,442,443,446,447,448,450,451,452,454,465,473,483,485,488,489,492,496,505,507,520,522,524,528,531,539,541,546,550,556,561,573,577,586,594,597,600,602,614,622,629,637,646,647,648,655,658,675 +0403_00349 10,11,12,19,20,21,179,180,256,284,285,287,309,333,334,342,345,353,356,357,371,372,381,382,383,385,407,417,421,431,435,441,442,444,447,453,471,491,499,517,521,525,536,542,543,549,553,557,565,571,574,575,579,580,583,585,591,596,598,600,604,607,609,618,619,620,635,638,641,642,652,656,661,665,668,669,678,679,680,681,682,685,687,689,690,691,693,694,697,699,700,702,705,706,709,710,711,720,736,757,783,799,820 +0403_00350 10,11,12,19,20,21,179,180,256,284,285,287,309,333,334,340,342,345,347,353,356,357,367,371,372,381,382,383,385,407,417,421,431,435,441,442,444,447,453,463,471,491,499,517,521,525,536,538,542,543,549,553,557,565,568,571,572,574,575,579,580,583,585,591,596,600,604,607,609,618,619,620,635,638,641,642,652,656,661,664,665,668,669,678,679,680,681,685,689,690,693,697,699,705,709,710,711,715,778 +0403_00351 10,11,19,20,34,284,285,287,294,309,333,340,342,345,347,350,353,354,367,369,375,381,407,413,421,441,444,453,463,508,536,538,568,572,580,587,618,638,664 +0403_00352 10,11,12,19,20,179,180,256,284,285,287,309,333,334,345,353,356,357,371,372,381,385,407,417,421,431,435,441,442,444,447,453,471,491,517,521,525,536,553,557,565,571,579,580,583,585,596,598,600,604,609,618,619,635,638,641,642,656,661,665,669,678,679,680,681,685,689,690,693,697,699,705,709,710,711 +0403_00353 10,11,12,19,20,21,179,180,256,284,285,287,309,333,334,342,345,353,356,357,367,371,372,375,381,382,383,385,406,407,417,421,431,435,441,442,444,447,453,471,477,491,494,499,521,525,536,542,543,545,549,553,554,557,565,566,568,571,574,575,576,579,580,583,585,590,591,595,596,598,600,604,605,607,609,618,619,620,624,627,631,632,635,638,640,641,642,652,654,656,661,663,664,665,667,668,669,672,673,678,679,680,681,682,685,687,689,690,691,693,694,699,700,701,702,705,706,709,710,711,715,736,741,762,778,799,804,825 +0403_00354 10,11,15,19,20,284,285,286,287,300,309,333,334,336,339,341,345,346,352,353,366,375,381,394,407,421,441,444,453,529,536,537,567,580,583,593,618,638,644,681,685,709,710 +0403_00355 10,11,12,15,16,19,20,179,181,182,256,257,284,285,286,287,300,309,333,334,345,346,352,353,356,357,359,366,371,372,373,374,377,381,385,388,391,393,394,397,404,407,417,419,421,431,435,436,440,441,442,443,444,446,447,448,450,452,453,454,465,471,473,483,491,492,494,496,503,507,517,521,522,524,525,529,531,536,537,539,540,541,546,547,550,553,554,556,557,565,567,571,577,578,579,580,581,583,585,586,593,594,596,598,600,601,603,604,608,609,614,619,624,625,629,634,635,641,646,647,657,658,660,661,665,666,669,672,673,674,678,679,684,685,696,709,710 +0403_00356 10,11,15,19,20,284,285,286,287,300,309,333,334,336,339,341,345,346,352,353,366,375,381,394,407,421,441,444,453,529,536,537,567,580,583,593,618,638,644,681,685,709,710 +0403_00357 10,11,15,19,20,284,285,286,287,300,309,333,334,336,339,341,345,346,352,353,366,375,381,394,407,421,441,444,453,529,536,537,567,580,583,593,618,638,644,681,685,709,710 +0403_00358 10,11,15,19,20,284,285,286,287,300,309,333,339,341,345,346,352,353,366,375,381,394,407,421,441,444,453,529,536,537,567,580,583,593,618,638,644,680,681,684,685,690,693 +0403_00359 10,11,12,15,16,19,20,21,144,147,179,181,182,256,257,284,285,286,287,300,309,333,340,342,345,346,347,352,353,356,359,366,367,371,372,373,374,376,377,380,382,385,388,390,391,392,393,394,397,398,400,401,404,406,407,417,419,421,435,436,440,442,443,444,446,447,448,450,451,452,454,465,473,483,485,488,489,492,494,496,503,505,507,517,520,522,524,528,531,536,539,540,541,546,547,550,554,556,561,567,568,572,573,577,581,583,586,593,594,597,602,613,614,615,618,622,625,629,637,638,639,640,644,646,647,648,651,655,657,658,660,663,664,673,674,675,681,682,683,684,691,692,703 +0403_00360 10,11,19,20,21,179,180,256,284,285,287,309,333,334,342,345,353,356,357,371,372,381,382,383,385,407,417,421,431,435,441,442,444,447,453,471,491,494,499,517,521,525,536,542,543,545,549,553,554,557,565,568,571,574,575,576,579,580,582,583,585,591,596,598,600,604,607,609,618,619,620,624,626,632,635,638,640,641,642,643,652,656,661,664,665,668,669,672,673,678,679,680,681,682,685,687,689,690,693,699,700,705,709,710,711,736,757,762,799,820,825 +0403_00361 10,11,19,20,21,179,180,256,284,285,287,309,333,334,342,345,353,356,357,371,372,381,382,383,385,407,417,421,431,435,441,442,444,447,453,471,491,494,499,517,521,525,536,542,543,549,553,554,557,565,571,574,575,576,579,580,582,583,585,591,596,598,600,604,607,609,618,619,620,624,626,635,638,640,641,642,643,652,656,661,665,668,669,672,673,678,679,680,681,682,685,687,689,690,693,699,700,705,709,710,711,720,736,757,783,799,820 +0403_00362 10,11,15,19,20,179,180,256,284,285,286,287,300,309,333,334,341,345,352,353,356,357,371,372,377,378,381,385,394,407,417,421,431,435,438,441,442,444,447,450,453,465,471,491,494,503,517,521,525,536,546,547,549,550,553,554,557,565,571,574,575,579,580,581,583,585,593,596,598,600,601,604,608,609,618,619,620,624,625,634,635,638,639,641,642,644,656,661,665,666,668,669,672,673,674,678,679,680,681,684,685,689,690,693,699,705,709,710,711,759,822 +0403_00363 10,11,12,15,16,19,20,21,144,147,179,181,182,256,257,284,285,286,287,300,309,333,340,342,345,346,347,352,353,356,359,366,367,371,372,373,374,376,377,379,380,385,388,390,391,392,394,397,398,404,406,407,417,419,421,435,436,439,442,443,446,447,448,450,451,452,454,465,473,483,485,488,492,496,503,505,507,517,520,522,524,531,539,540,541,546,547,550,556,561,568,572,573,577,583,586,593,594,597,602,613,614,615,618,622,629,637,638,639,640,644,646,647,648,655,657,658,663,664,675,681,683,684,691,692,703 +0403_00364 10,11,19,20,284,285,287,309,333,334,345,353,375,381,407,417,421,431,435,441,442,444,447,453,525,536,554,574,600,618,620,668,672,673 +0403_00365 10,11,15,19,20,21,144,147,256,257,284,285,286,287,300,309,333,342,345,346,347,352,353,356,366,367,371,372,381,382,385,391,393,394,406,407,410,417,421,433,435,437,440,441,442,444,447,449,452,453,463,465,471,477,491,494,499,517,521,525,529,536,537,538,541,542,543,549,550,553,554,557,565,566,567,571,574,575,579,580,583,585,590,593,595,596,598,600,603,604,605,606,607,608,609,614,615,616,620,621,624,627,629,633,634,635,638,641,642,646,647,652,656,657,660,661,665,667,669,672,673,678,679,681,684,685,692,694,695,696,703 +0403_00366 10,11,19,20,179,180,256,284,285,287,309,333,342,345,353,356,371,372,382,383,385,407,417,435,442,447,471,491,499,517,521,525,542,543,549,553,557,565,571,574,575,579,583,585,591,596,600,604,607,609,618,619,620,635,638,641,642,652,656,661,665,668,669,678,679,680,681,682,690,720,783 +0403_00367 10,11,12,15,19,20,144,146,147,179,180,256,257,258,284,285,286,287,300,309,333,334,341,342,345,346,352,353,356,357,358,359,366,371,372,373,374,377,378,381,382,383,385,386,387,388,391,393,394,397,400,401,404,407,417,419,421,431,432,435,436,438,441,442,443,444,446,447,448,450,453,454,465,471,473,483,491,492,496,499,503,507,517,521,522,524,525,528,529,531,536,539,540,541,542,543,546,547,549,550,553,556,557,565,571,574,575,577,578,579,580,583,585,586,591,593,596,598,600,601,604,607,608,609,614,618,619,620,629,634,635,638,641,642,644,652,656,657,658,661,665,666,668,669,678,679,680,681,683,684,685,686,689,690,692,693,696,697,698,699,700,703,704,705,708,709,710,711,713,722,736,759,785,799,822 +0403_00368 10,11,12,15,16,17,19,20,21,144,146,147,151,154,256,257,284,285,286,287,300,309,333,340,341,342,345,346,347,352,353,356,358,359,366,367,374,376,377,379,380,388,390,391,392,394,397,398,404,406,407,417,419,421,432,438,439,440,442,443,444,448,450,451,452,454,465,473,483,485,486,488,492,494,495,496,500,505,507,520,522,524,536,537,539,541,546,548,550,554,561,567,568,570,572,573,581,583,586,593,594,597,603,612,613,614,615,618,625,637,638,639,640,655,657,658,660,663,664,674,675,681,682,683,684,691,692,703 +0403_00369 10,11,12,15,19,20,21,284,285,286,287,300,309,333,334,335,340,342,345,346,347,352,353,366,367,375,381,391,393,394,407,421,440,441,444,452,453,463,529,536,538,541,567,572,580,581,593,614,618,638,639,640,644,646,647,657,660,683,687,709,712 +0403_00370 10,11,15,19,20,34,179,180,256,284,285,286,294,300,309,333,341,345,352,354,356,371,372,377,378,384,385,394,409,415,417,435,438,442,447,450,458,459,460,465,466,471,482,491,503,517,521,525,532,533,534,546,547,550,553,557,565,571,579,583,585,593,596,600,601,604,608,609,619,634,635,641,644,661,665,666,669,678,679,680,684,768,831 +0403_00371 10,11,12,15,19,20,179,181,182,256,257,284,285,286,287,309,333,334,341,342,345,346,347,352,353,356,357,358,359,366,367,371,373,374,375,377,382,383,385,388,391,397,404,407,417,419,421,431,432,436,437,438,442,443,444,446,447,448,449,450,454,462,465,471,473,483,491,492,494,496,498,499,507,521,522,524,525,531,536,539,540,541,542,544,546,549,550,553,554,556,557,565,567,571,572,574,575,578,579,580,582,583,585,586,588,591,593,596,598,600,601,604,607,608,609,614,618,619,620,624,626,629,634,635,638,639,641,642,643,652,656,657,658,660,661,665,666,668,669,672,678,679,680,681,682,683,684,685,686,687,690,692,703,704,709,710,711,713 +0403_00372 10,11,12,15,19,20,179,180,256,284,285,286,287,300,309,333,334,340,342,345,346,347,352,353,356,357,366,367,371,372,375,382,383,385,394,406,407,417,431,435,442,447,471,477,491,499,517,521,525,529,542,543,545,549,553,557,565,566,567,568,571,572,574,575,579,583,585,590,591,593,595,596,600,604,605,607,608,609,618,619,620,627,631,632,635,638,641,642,644,652,656,661,663,664,665,667,668,669,678,679,680,681,682,684,689,690,691,692,697,699,700,702,709,710,711,715,736,762,778,799,825 +0403_00373 10,11,12,19,20,179,180,256,284,285,287,309,333,334,342,345,353,356,357,371,372,381,382,383,385,407,417,421,431,435,441,442,444,447,453,471,491,499,517,521,525,536,542,543,549,553,557,565,571,574,575,579,580,583,585,591,596,598,600,604,607,609,618,619,620,635,638,641,642,652,656,661,665,668,669,678,679,680,681,685,689,690,691,693,694,697,699,700,702,705,706,709,710,711,736,799 +0403_00374 10,11,12,19,20,21,179,180,182,186,256,284,285,287,309,333,340,342,345,347,348,353,356,367,368,371,372,381,382,383,385,406,407,417,435,442,447,471,477,491,499,517,521,525,542,543,549,553,557,564,565,566,568,571,572,574,575,579,583,585,590,591,595,596,600,604,605,607,609,611,615,618,619,620,621,627,633,635,638,640,641,642,652,656,661,662,663,664,665,667,668,669,678,679,680,681,682,690,691,701,702,720,783 +0403_00375 10,11,15,19,20,34,284,285,286,287,294,300,309,333,339,341,345,346,350,352,353,354,366,367,369,375,381,391,393,394,407,413,421,441,444,449,452,453,508,529,536,537,541,567,580,587,603,614,618,638,644,646,647,660 +0403_00376 10,11,12,15,16,19,20,21,179,180,256,284,285,286,287,300,309,333,334,339,341,345,346,352,353,356,357,366,371,372,381,385,391,393,394,407,417,421,431,435,440,441,442,444,447,452,453,471,491,517,521,525,529,536,537,541,553,557,565,567,570,571,579,580,581,583,585,593,596,600,603,604,608,609,612,614,618,619,635,638,639,641,644,646,647,657,660,661,665,669,678,679,680,681,683,684,685,686,687,688,689,690,693,697,699,705,709,710,711 +0403_00377 10,11,15,16,17,19,20,144,146,147,179,181,182,256,257,258,259,284,285,286,287,300,333,341,352,353,356,358,359,360,366,375,376,377,378,379,380,382,385,387,388,389,390,391,392,393,394,397,398,400,401,404,417,419,421,432,438,439,440,442,443,444,450,451,452,454,465,473,483,485,486,488,489,494,495,496,500,505,507,520,522,524,528,531,536,537,539,541,546,548,550,554,556,561,570,573,581,586,594,597,602,603,612,614,622,625,629,637,646,647,648,651,655,658,674,675 +0403_00378 10,11,12,15,16,19,20,21,144,147,179,181,182,256,257,284,285,286,287,300,309,333,340,342,345,346,347,352,353,356,359,366,367,371,372,373,374,376,377,380,382,385,388,390,391,392,393,394,397,398,400,401,404,406,407,417,419,421,435,436,440,442,443,444,446,447,448,450,451,452,454,465,473,483,485,488,489,492,494,496,503,505,507,517,520,522,524,528,531,536,539,540,541,546,547,550,554,556,561,568,572,573,577,581,583,586,593,594,597,602,613,614,615,618,622,625,629,637,638,639,640,644,646,647,648,651,655,657,658,663,664,673,674,675,681,683,684,691,692,703 +0403_00379 10,11,12,15,19,20,21,179,180,181,182,186,256,257,258,284,285,286,287,300,309,333,334,341,342,345,352,353,356,357,358,359,371,372,377,378,381,382,383,385,386,387,388,391,393,394,397,400,401,404,407,417,419,421,431,432,433,435,438,441,442,443,444,447,450,453,454,462,465,471,473,483,491,494,495,496,498,499,503,507,517,521,524,525,528,531,536,537,539,540,542,543,544,546,547,549,550,553,554,556,557,565,567,571,574,575,577,578,579,580,581,583,585,586,588,591,593,596,598,600,601,603,604,607,608,609,614,618,619,620,624,625,629,634,635,638,641,642,644,652,656,657,658,660,661,665,666,668,669,672,673,674,678,679,680,681,684,685,687,688,689,690,693,697,699,700,705,709,710,711,736,759,764,799,822,827 +0403_00380 10,11,15,16,17,144,146,147,179,181,182,256,257,258,259,284,285,286,300,333,341,345,346,352,356,358,359,360,366,371,373,374,376,377,378,379,380,385,387,388,389,390,391,393,394,397,400,401,404,417,419,432,436,438,439,442,443,446,447,448,450,451,454,465,473,483,485,486,488,489,492,496,500,503,505,507,520,522,524,528,529,531,539,540,541,546,547,548,550,556,561,570,573,577,586,594,597,602,612,614,622,629,637,644,655,658,675 +0403_00381 10,11,12,15,16,19,20,144,146,147,179,180,256,257,258,284,285,286,287,300,309,333,334,339,341,342,345,346,352,353,356,357,358,359,366,371,372,373,374,377,378,381,382,383,385,386,387,388,391,393,394,397,400,401,404,407,417,419,421,431,432,435,436,438,441,442,443,444,446,447,448,450,453,454,465,471,473,483,491,492,496,499,503,507,517,521,522,524,525,528,529,531,536,537,539,540,541,542,543,546,547,549,550,553,556,557,565,567,571,574,575,577,578,579,580,583,585,586,591,593,596,600,601,604,607,608,609,614,618,619,620,629,634,635,638,641,642,644,652,656,657,658,661,665,666,668,669,678,679,680,681,683,684,685,689,690,692,693,696,697,698,699,700,703,705,709,710,711,713,722,736,759,785,799,822 +0403_00382 10,11,12,15,16,17,19,20,21,31,144,146,147,151,154,179,181,182,186,189,256,257,258,259,284,285,286,287,300,309,315,333,340,341,342,345,346,347,352,353,356,358,359,360,366,367,374,376,377,378,379,380,382,385,387,388,389,390,391,392,393,394,397,398,400,401,404,406,407,408,412,417,419,421,426,432,438,439,440,442,443,444,448,450,451,452,454,457,465,473,483,485,486,488,489,492,494,495,496,500,505,507,520,522,524,528,531,536,537,539,541,546,548,550,554,556,561,567,568,570,572,573,581,583,586,593,594,597,602,603,612,613,614,615,618,622,625,629,637,638,639,640,648,655,657,658,660,663,664,674,675,681,682,683,684,691,692,703 +0403_00383 10,11,12,15,16,17,19,20,21,144,146,147,151,154,179,181,182,256,257,258,259,284,285,286,287,300,309,333,340,341,342,345,346,347,352,353,356,358,359,360,366,367,374,376,377,378,379,380,382,385,387,388,389,390,391,392,393,394,397,398,400,401,404,406,407,417,419,421,432,438,439,440,442,443,444,448,450,451,452,454,465,473,483,485,486,488,489,492,494,495,496,500,505,507,520,522,524,528,529,531,536,537,539,541,546,548,550,554,556,561,567,568,570,572,573,581,583,586,593,594,597,602,603,612,613,614,615,618,622,625,629,637,638,639,640,647,648,655,657,658,660,663,664,674,675,681,682,683,684,691,692,703 +0403_00384 10,11,15,19,20,21,34,179,184,185,284,285,286,287,300,306,333,342,345,352,353,375,394,417,421,435,440,442,444,447,452,459,460,465,499,525,554,600,644,672 +0403_00385 10,11,12,15,16,17,19,20,21,144,146,147,151,154,179,181,182,256,257,258,259,284,285,286,287,300,309,333,340,341,342,345,346,347,352,353,356,358,359,360,366,367,374,376,377,378,379,380,382,385,387,388,389,390,391,392,393,394,397,398,400,401,404,406,407,417,419,421,432,438,439,440,442,443,444,448,450,451,452,454,465,473,483,485,486,488,489,492,494,495,496,500,505,507,520,522,524,528,531,536,537,539,541,546,548,550,554,556,561,567,568,570,572,573,581,583,586,593,594,597,602,603,612,613,614,615,618,622,625,629,637,638,639,640,648,655,657,658,660,663,664,674,675,681,682,683,684,691,692,703 +0403_00386 10,11,12,15,19,20,179,180,256,284,285,286,287,300,309,333,334,340,342,345,346,347,352,353,356,357,366,367,371,372,375,382,383,385,391,393,394,407,417,431,435,442,447,471,491,499,517,521,525,529,541,542,543,549,553,557,565,567,571,572,574,575,579,583,585,591,593,596,600,604,607,608,609,614,618,619,620,635,638,641,642,644,652,656,660,661,665,668,669,678,679,680,681,684,689,690,691,697,699,702,709,710,711,715,778 +0403_00387 10,11,15,16,19,20,179,181,182,256,257,284,285,286,287,300,333,334,345,346,352,353,356,357,359,366,371,373,374,375,376,377,380,382,385,388,390,391,393,394,397,400,401,404,417,419,421,431,436,440,442,443,444,446,447,448,450,451,452,454,465,473,483,485,488,489,492,494,496,505,507,520,522,524,528,529,531,536,539,541,546,550,554,556,561,573,577,581,586,594,597,600,602,614,622,625,629,637,646,647,648,651,655,658,673,674,675 +0403_00388 10,11,15,16,19,20,179,181,182,284,285,286,287,300,333,334,336,345,346,352,353,366,375,376,391,393,394,421,440,444,452,529,536,541,561,581,594,614,637,644,646,647,648,651,655 +0403_00389 10,11,12,15,19,20,179,181,182,256,257,284,285,286,287,309,333,334,341,342,345,346,347,352,353,356,357,358,359,366,367,371,373,374,375,377,382,383,385,388,391,397,404,407,417,419,431,432,436,438,442,443,446,447,448,450,454,462,465,471,473,483,491,492,496,498,499,507,521,522,524,525,531,539,540,541,542,544,546,549,550,553,556,557,565,567,571,572,574,575,576,578,579,583,585,586,588,591,593,596,600,601,604,607,608,609,614,618,619,620,629,634,635,638,639,640,641,642,652,656,657,658,660,661,665,666,668,669,678,679,680,681,682,683,684,690,692,703,704,709,710,711,713 +0403_00390 10,11,12,19,20,21,179,180,256,284,285,287,309,333,334,342,345,353,356,357,367,371,372,375,381,382,383,385,406,407,417,421,431,435,441,442,444,447,453,471,477,491,499,517,521,525,536,542,543,545,549,553,557,565,566,568,571,574,575,579,580,583,585,590,591,595,596,598,600,604,605,607,609,618,619,620,627,631,632,635,638,641,642,652,656,661,663,664,665,667,668,669,678,679,680,681,685,689,690,691,693,694,697,699,700,701,702,705,706,709,710,711,715,736,762,778,799,825 +0403_00391 10,11,12,15,19,20,284,285,286,287,300,309,333,345,346,352,353,366,381,394,407,421,441,444,453,529,536,580,583,593,618,638,644,680,681,684,685,689,690,693,697,699,705 +0403_00392 10,11,15,16,17,19,20,144,146,147,179,181,182,256,257,258,259,284,285,286,287,300,333,341,352,353,356,358,359,360,366,375,376,377,378,379,380,382,385,387,388,389,390,391,392,393,394,397,398,400,401,404,417,419,421,432,438,439,440,442,443,444,450,451,452,454,465,473,483,485,486,488,489,494,495,496,500,505,507,520,522,524,528,531,536,537,539,541,546,548,550,554,556,561,570,573,581,586,594,597,602,603,612,614,622,625,629,637,646,647,648,651,655,658,674,675 +0403_00393 10,11,15,16,17,144,146,147,179,181,182,256,257,258,259,284,285,286,300,333,341,352,356,358,359,360,366,374,376,377,378,379,380,385,387,388,389,390,391,393,394,397,400,401,404,417,419,432,438,439,442,443,448,450,451,454,465,473,483,485,486,488,489,492,496,500,505,507,520,522,524,528,529,531,539,541,546,548,550,556,561,570,573,586,594,597,602,612,614,622,629,637,655,658,675 +0403_00394 10,11,12,19,20,21,179,180,256,284,285,287,309,333,334,342,345,353,356,357,371,372,381,382,383,385,407,417,421,431,433,435,441,442,444,447,453,463,471,491,499,517,521,525,536,538,542,543,549,553,557,565,571,574,575,579,580,583,585,591,596,598,600,604,607,609,618,619,620,635,638,641,642,652,656,661,665,668,669,678,679,680,681,685,689,690,693,697,699,705,709,710,711,715,778 +0403_00395 10,11,12,15,19,20,21,179,180,256,284,285,286,287,300,309,333,334,342,345,346,352,353,356,357,366,371,372,381,382,383,385,391,393,394,407,417,421,431,435,440,441,442,444,447,452,453,465,471,491,494,499,517,521,525,529,536,537,541,542,543,549,550,553,554,557,565,567,571,574,575,579,580,583,585,591,593,596,598,600,603,604,607,608,609,614,618,619,620,624,629,634,635,638,641,642,646,647,652,656,657,660,661,665,668,669,672,673,678,679,680,681,683,684,685,687,689,690,693,700,705,709,710,711,736,799 +0403_00396 10,11,19,20,179,180,256,284,285,287,309,333,342,345,353,356,371,372,382,383,385,407,417,435,442,447,471,491,499,517,521,525,542,543,545,549,553,557,565,568,571,574,575,576,579,583,585,591,596,600,604,607,609,618,619,620,632,635,638,640,641,642,652,654,656,661,664,665,668,669,678,679,680,681,690,691,702,741,762,804,825 +0403_00397 10,11,15,16,19,179,181,182,256,257,284,285,286,287,300,333,334,345,346,352,353,356,357,359,366,371,372,373,374,377,385,388,391,394,397,404,417,419,421,431,435,436,440,442,443,444,446,447,448,450,452,454,465,471,473,483,491,492,494,496,503,507,517,521,522,524,525,531,536,539,540,541,546,547,550,553,554,556,557,565,571,577,578,579,580,581,583,585,586,593,594,596,598,600,601,604,608,609,614,619,624,625,629,634,635,641,657,658,661,665,666,669,672,673,674,678,679,684,685,696,709,710 +0403_00398 10,11,12,15,16,17,19,34,144,146,147,179,181,182,256,257,258,259,284,285,286,287,294,300,309,333,334,341,345,346,347,352,353,354,356,357,358,359,360,366,367,369,371,373,374,375,376,377,379,380,384,385,388,390,391,392,394,397,398,404,407,413,417,419,422,431,432,436,438,439,442,443,446,447,448,450,451,454,465,473,474,475,476,481,483,485,488,490,491,492,496,501,505,507,508,509,520,522,524,525,531,532,534,539,540,541,546,550,556,557,561,571,572,573,577,583,586,587,593,594,597,600,602,614,618,622,629,635,637,638,642,655,656,657,658,661,666,669,675,679,681,683 +0403_00399 10,11,12,15,16,17,19,20,21,31,144,146,147,151,154,158,161,179,181,182,256,257,258,259,284,285,286,287,300,309,315,333,340,341,342,345,346,347,352,353,356,358,359,360,366,367,374,376,377,378,379,380,385,387,388,389,390,391,392,394,397,398,404,406,407,408,412,417,419,426,432,438,439,442,443,448,450,451,454,457,465,473,483,485,486,488,492,496,500,505,507,520,522,524,531,539,541,546,548,550,556,561,567,568,570,572,573,583,586,593,594,597,602,612,613,614,615,618,622,629,637,638,639,640,655,657,658,660,663,664,675,681,682,683,684,691,692,703 +0403_00400 10,11,15,19,20,34,284,285,286,287,294,300,309,333,339,341,345,346,350,352,353,354,366,369,375,381,391,393,394,407,413,421,440,441,444,452,453,508,529,536,537,541,567,580,587,603,614,618,638,644,646,647,657,660 +0403_00401 10,11,12,15,19,20,21,179,180,256,284,285,286,287,300,309,333,334,345,346,347,352,353,356,357,366,367,371,372,381,385,391,393,394,407,417,421,431,435,440,441,442,444,447,452,453,463,465,471,491,494,517,521,525,529,536,537,538,541,550,553,554,557,560,565,567,568,571,572,579,580,583,585,593,596,598,600,603,604,608,609,614,619,624,629,634,635,641,646,647,657,660,661,664,665,669,672,673,678,679,680,684,685,689,693,705,709,710,711 +0403_00402 10,11,12,15,16,19,20,179,180,256,284,285,286,287,300,309,333,334,339,341,342,345,346,352,353,356,357,366,371,372,377,378,381,385,394,407,417,421,431,433,435,438,441,442,444,447,450,453,465,471,491,494,503,517,521,525,529,536,537,546,547,550,553,554,557,565,567,571,579,580,581,583,585,593,596,598,600,601,604,608,609,618,619,624,625,634,635,638,641,644,661,665,666,669,672,673,674,678,679,680,681,684,685,687,688,689,690,693,697,699,700,705,709,710,711,759,822 +0403_00403 10,19,34,284,285,287,294,345,353,354,375,414,421,444 +0403_00404 10,11,12,15,19,20,179,180,181,182,186,256,257,258,284,285,286,287,309,333,334,341,345,346,352,353,356,357,358,359,366,371,372,373,374,377,378,381,385,386,387,388,391,397,404,407,417,419,421,431,432,435,436,438,441,442,443,444,446,447,448,450,453,454,465,471,473,483,491,492,494,496,503,507,517,521,522,524,525,531,536,539,540,541,546,547,549,550,553,554,556,557,565,571,574,575,577,578,579,580,583,585,586,593,596,598,600,601,604,608,609,614,618,619,620,624,629,634,635,638,641,642,656,657,658,661,665,666,668,669,672,673,678,679,680,681,683,684,685,686,689,690,693,697,698,699,705,709,710,711,713,759,822 +0403_00405 10,11,19,20,284,285,287,309,333,334,336,340,342,345,347,353,367,375,381,407,421,441,444,453,463,536,538,568,572,580,583,618,638,664,681,685,709,710 +0403_00406 10,11,19,20,284,285,287,309,333,334,336,340,342,345,347,353,367,375,381,407,421,441,444,453,463,536,538,568,572,580,583,618,638,664,681,685,709,710 +0403_00407 10,11,19,20,284,285,287,309,333,334,336,340,342,345,347,353,367,375,381,407,421,441,444,453,463,536,538,568,572,580,583,618,638,664,681,685,709,711 +0403_00408 10,11,12,19,20,21,179,180,256,284,285,287,309,333,334,342,345,353,356,357,367,371,372,375,381,382,383,385,406,407,417,421,431,435,441,442,444,447,453,471,477,491,494,499,517,521,525,536,542,543,549,553,554,557,565,566,571,574,575,576,579,580,582,583,585,590,595,596,598,600,604,605,607,609,618,619,620,624,626,627,635,638,640,641,642,643,652,654,656,661,665,667,668,669,672,678,679,680,681,685,689,690,691,693,699,701,702,705,709,710,711,741,757,804,820 +0403_00409 10,11,15,19,20,284,285,286,287,300,309,333,334,345,346,352,353,366,375,381,391,393,394,407,417,421,431,435,440,441,442,444,447,452,453,465,525,529,536,537,541,554,567,600,603,614,646,647,657,660,672,673 +0403_00410 10,11,12,15,19,179,180,256,284,285,286,287,300,309,333,334,342,345,346,352,353,356,357,366,371,372,382,383,385,394,407,417,431,435,442,447,471,491,499,517,521,525,529,542,543,549,553,557,565,571,574,575,579,583,585,591,593,596,600,604,607,608,609,618,619,620,635,638,641,642,644,652,656,661,665,668,669,678,679,680,681,684,689,690,697,709,710,711,715,778 +0403_00411 10,11,15,19,20,284,285,286,287,300,309,333,334,336,345,346,352,353,366,375,381,391,393,394,407,421,440,441,444,452,453,529,536,537,541,567,580,593,603,614,644,646,647,657,660,709 +0403_00412 10,11,12,19,20,21,22,179,180,182,186,189,193,256,257,258,284,285,287,309,333,334,340,342,345,347,348,353,356,357,367,368,371,372,381,382,383,385,386,406,407,410,417,421,431,433,435,441,442,444,447,453,471,477,491,494,499,517,521,525,536,542,543,545,549,553,554,557,564,565,566,568,571,572,574,575,576,579,580,582,583,585,590,591,595,596,598,600,604,605,607,609,611,615,618,619,620,621,623,624,626,627,631,632,633,635,638,640,641,642,643,652,654,656,661,662,663,664,665,667,668,669,672,673,678,679,680,681,682,685,687,689,690,691,693,694,695,697,699,700,701,702,705,706,707,709,710,711,715,720,736,741,757,762,778,783,799,804,820,825 +0403_00413 10,11,12,19,20,179,180,256,284,285,287,309,333,334,342,345,353,356,357,371,372,381,385,407,417,421,431,433,435,441,442,444,447,453,463,471,491,494,517,521,525,536,538,553,554,557,565,571,579,580,583,585,596,598,600,604,609,618,619,624,635,638,641,642,656,661,665,669,672,673,678,679,680,681,685,689,690,693,697,699,705,709,710,711 +0403_00414 10,11,12,15,16,19,144,146,147,179,180,256,257,258,284,285,286,287,300,309,333,334,341,342,345,346,352,353,356,357,358,359,366,371,372,373,374,377,378,382,383,385,386,387,388,391,393,394,397,400,401,404,407,417,419,431,432,435,436,438,442,443,446,447,448,450,454,465,471,473,483,491,492,496,499,503,507,517,521,522,524,525,528,529,531,539,540,541,542,543,546,547,549,550,553,556,557,565,571,574,575,577,578,579,583,585,586,591,593,596,600,601,604,607,608,609,614,618,619,620,629,634,635,638,641,642,644,652,656,657,658,661,665,666,668,669,678,679,680,681,683,684,689,690,692,697,698,699,700,703,709,710,711,713,722,736,759,785,799,822 +0403_00415 10,11,12,15,19,20,179,180,256,284,285,286,287,300,309,333,334,339,341,345,346,352,353,356,357,366,371,372,381,385,394,407,417,421,431,435,441,442,444,447,453,471,491,517,521,525,529,536,537,553,557,565,567,571,579,580,583,585,593,596,600,604,608,609,618,619,635,638,641,644,661,665,669,678,679,680,681,684,685,689,690,693,697,699,705,709,710,711 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+0403_00418 10,11,12,15,16,19,20,21,144,147,179,181,182,256,257,284,285,286,287,300,309,333,334,340,342,345,346,347,352,353,356,357,359,366,367,371,373,374,375,376,377,380,382,385,388,390,391,392,393,394,397,398,400,401,404,406,407,417,419,421,431,436,440,442,443,444,446,447,448,450,451,452,454,465,473,483,485,488,489,492,494,496,505,507,520,522,524,528,531,536,539,541,546,550,554,556,561,568,572,573,577,581,583,586,593,594,597,600,602,613,614,615,618,622,625,629,637,638,639,640,646,647,648,651,655,657,658,663,664,673,674,675,681,683,684,691,692,703 +0403_00419 10,11,12,15,16,17,19,20,21,31,144,146,147,151,154,179,181,182,186,189,256,257,258,259,284,285,286,287,300,309,315,333,340,341,342,345,346,347,352,353,356,358,359,360,366,367,374,376,377,378,379,380,385,387,388,389,390,391,392,394,397,398,404,406,407,408,412,417,419,426,432,438,439,442,443,448,450,451,454,457,465,473,483,485,486,488,492,496,500,505,507,520,522,524,531,539,541,546,548,550,556,561,567,568,570,572,573,583,586,593,594,597,602,612,613,614,615,618,622,629,637,638,639,640,655,657,658,660,663,664,675,681,682,683,684,691,692,703 +0403_00420 10,11,15,19,20,34,144,149,150,179,180,256,284,285,286,287,294,300,306,333,334,345,352,353,354,356,357,371,372,384,385,394,415,417,421,431,435,440,442,444,447,452,458,460,465,466,471,484,491,494,517,521,525,532,533,536,550,553,554,557,565,571,579,580,583,585,593,596,598,600,604,608,609,619,624,634,635,641,661,665,669,672,673,678,679,680,684,685,689,693,705,709,710,711,758,821 +0403_00421 10,11,15,19,20,179,180,256,284,285,286,287,300,302,309,333,334,342,345,352,353,356,357,371,372,382,383,385,394,396,407,417,421,431,435,440,442,444,447,452,465,471,491,494,499,515,517,521,525,536,542,543,549,550,553,554,557,565,571,574,575,579,580,582,583,585,591,593,596,598,600,604,607,608,609,618,619,620,624,626,634,635,638,639,641,642,643,652,656,661,665,668,669,672,673,678,679,680,681,684,685,689,690,693,699,705,709,710,711,757,820 +0403_00422 10,11,12,15,19,179,180,256,284,285,286,287,300,309,333,334,342,345,346,352,353,356,357,366,371,372,375,382,383,385,391,393,394,407,417,431,435,442,447,471,491,499,517,521,525,529,541,542,543,549,553,557,565,571,574,575,579,583,585,591,593,596,600,604,607,608,609,614,618,619,620,635,638,641,642,644,652,656,661,665,668,669,678,679,680,681,684,689,690,697,709,710,711,715,778 +0403_00423 10,11,12,15,19,20,179,180,256,284,285,286,287,300,309,333,334,342,345,346,352,353,356,357,366,367,371,372,375,382,383,385,394,406,407,417,431,435,442,447,471,477,491,499,517,521,525,529,542,543,545,549,553,557,565,566,568,571,574,575,579,583,585,590,591,593,595,596,600,604,605,607,608,609,618,619,620,627,631,632,635,638,641,642,644,652,656,661,663,664,665,667,668,669,678,679,680,681,684,689,690,692,697,699,700,709,710,711,715,736,762,778,799,825 +0403_00424 1,10,11,12,15,19,20,179,180,256,284,285,286,287,300,309,333,334,345,346,352,353,356,357,366,371,372,381,385,391,393,394,407,417,421,431,435,440,441,442,444,447,452,453,465,471,491,494,517,521,525,529,536,537,541,550,553,554,557,565,567,571,579,580,583,585,593,596,598,600,603,604,608,609,614,619,624,629,634,635,641,646,647,657,660,661,665,669,672,673,678,679,680,684,685,689,693,705,709,710,711 +0403_00425 10,11,12,15,16,17,19,20,21,144,146,147,151,154,179,181,182,256,257,258,259,284,285,286,287,300,309,333,340,341,342,345,346,347,352,353,356,358,359,360,366,367,374,376,377,378,379,380,385,387,388,389,390,391,392,394,397,398,404,406,407,417,419,432,438,439,442,443,448,450,451,454,465,473,483,485,486,488,492,496,500,505,507,520,522,524,531,539,541,546,548,550,556,561,567,568,570,572,573,583,586,593,594,597,602,612,613,614,615,618,622,629,637,638,639,640,655,657,658,660,663,664,675,681,682,683,684,691,692,703 +0403_00426 10,11,12,19,20,179,180,256,284,285,287,309,333,334,342,345,353,356,357,371,372,381,382,383,385,407,417,421,431,435,441,442,444,447,453,471,491,499,517,521,525,536,542,543,549,553,557,565,571,574,575,579,580,583,585,591,596,598,600,604,607,609,618,619,620,635,638,641,642,652,656,661,665,668,669,678,679,680,681,682,685,687,689,690,693,697,699,705,709,710,711,757,820 +0403_00427 10,11,12,15,19,20,144,146,147,179,180,256,257,258,284,285,286,287,300,309,333,334,341,345,346,352,353,356,357,358,359,366,371,372,373,374,377,378,381,385,386,387,388,391,393,394,397,400,401,404,407,417,419,421,431,432,435,436,438,441,442,443,444,446,447,448,450,453,454,465,471,473,483,491,492,496,503,507,517,521,522,524,525,528,529,531,536,539,540,541,546,547,550,553,556,557,565,571,577,578,579,580,583,585,586,593,596,598,600,601,604,608,609,614,618,619,629,634,635,638,641,642,644,656,657,658,661,665,666,669,678,679,680,681,683,684,685,686,689,690,692,693,696,697,698,699,703,704,705,708,709,710,711,713,759,822 +0403_00428 10,11,19,20,179,180,256,284,285,287,309,333,334,342,345,347,353,356,357,367,371,372,382,383,385,407,417,421,431,435,437,442,444,447,449,471,491,494,499,517,521,525,536,542,543,549,553,554,557,565,571,574,575,579,580,583,585,591,596,598,600,604,607,609,618,619,620,624,635,638,641,642,652,656,661,665,668,669,672,673,678,679,680,681,685,689,690,693,694,705,706,709,710,711,715,778 +0403_00429 10,11,15,16,19,179,181,182,256,257,284,285,286,287,300,333,334,345,346,352,353,356,357,359,366,371,372,373,374,375,377,385,388,391,393,394,397,404,417,419,421,431,435,436,440,442,443,444,446,447,448,450,452,454,465,471,473,483,491,492,494,496,503,507,517,521,522,524,525,529,531,536,539,540,541,546,547,550,553,554,556,557,565,571,577,578,579,580,581,583,585,586,593,594,596,598,600,601,604,608,609,614,619,624,625,629,634,635,641,647,657,658,661,665,666,669,672,673,674,678,679,684,685,696,709,710 +0403_00430 10,11,12,15,16,19,20,21,179,180,256,284,285,286,287,300,302,309,333,334,339,341,345,346,352,353,356,357,366,371,372,377,378,381,385,394,396,402,407,417,421,424,431,435,438,441,442,444,447,450,453,455,456,465,471,491,503,515,517,521,525,529,536,537,546,547,550,553,557,559,565,567,571,579,580,583,585,593,596,600,601,604,608,609,618,619,634,635,638,641,644,661,665,666,669,678,679,680,681,684,685,689,690,693,697,699,705,709,710,711,717,780 +0403_00431 10,11,12,15,19,20,179,180,181,182,186,256,257,258,284,285,286,287,300,309,333,334,341,342,345,352,353,356,357,358,359,371,372,377,378,381,382,383,385,386,387,388,391,393,394,397,400,401,404,407,417,419,421,431,432,433,435,438,441,442,443,444,447,450,453,454,462,465,471,473,483,491,494,495,496,503,507,517,521,524,525,528,531,536,537,539,540,546,547,549,550,553,554,556,557,565,567,571,574,575,577,578,579,580,581,583,585,586,593,596,598,600,601,603,604,608,609,614,618,619,620,624,625,629,634,635,638,641,642,644,656,657,658,660,661,665,666,668,669,672,673,674,678,679,680,681,684,685,687,688,689,690,693,697,699,700,705,709,710,711,759,822 +0403_00432 10,11,12,15,19,20,21,179,181,182,256,257,284,285,286,287,309,333,334,341,342,345,346,347,352,353,356,357,358,359,366,367,371,373,374,375,377,381,382,383,385,388,391,397,404,407,417,419,421,431,432,436,438,441,442,443,444,446,447,448,450,453,454,462,465,471,473,483,491,492,494,496,498,499,507,521,522,524,525,531,536,539,540,541,542,544,546,549,550,553,554,556,557,565,567,571,572,574,575,576,578,579,580,582,583,585,586,588,591,593,596,598,600,601,604,607,608,609,614,618,619,620,624,626,629,634,635,638,639,640,641,642,643,652,656,657,658,660,661,665,666,668,669,672,678,679,680,681,682,683,684,685,686,687,690,692,703,704,709,710,711,713 +0403_00433 10,11,12,15,19,20,179,180,256,284,285,286,287,300,309,333,341,342,345,352,353,356,371,372,375,377,378,382,383,385,391,393,394,407,417,421,435,438,440,442,444,447,450,452,465,471,491,496,499,503,517,521,525,542,543,546,547,549,550,553,557,565,571,574,575,579,583,585,586,591,593,596,600,601,604,607,608,609,614,618,619,620,629,634,635,638,641,642,644,646,652,656,657,658,661,665,666,668,669,678,679,680,681,683,684,690,722,785 +0403_00434 10,11,12,15,16,19,20,144,146,147,179,180,256,257,258,284,285,286,287,300,309,333,334,339,341,345,346,352,353,356,357,358,359,366,371,372,373,374,377,378,381,385,386,387,388,391,393,394,397,400,401,404,407,417,419,421,431,432,435,436,438,441,442,443,444,446,447,448,450,453,454,465,471,473,483,491,492,496,503,507,517,521,522,524,525,528,529,531,536,537,539,540,541,546,547,550,553,556,557,565,567,571,577,578,579,580,583,585,586,593,596,600,601,604,608,609,614,618,619,629,634,635,638,641,644,657,658,661,665,666,669,678,679,680,681,684,685,689,690,692,693,696,697,698,699,700,703,705,709,710,711,713,759,822 +0403_00435 10,11,12,15,19,20,21,179,180,256,284,285,286,287,300,309,333,334,342,345,346,352,353,356,357,366,371,372,381,382,383,385,391,393,394,407,417,421,431,435,440,441,442,444,447,452,453,465,471,491,494,499,517,521,525,529,536,537,541,542,543,549,550,553,554,557,565,567,571,574,575,579,580,582,583,585,591,593,596,598,600,603,604,607,608,609,614,618,619,620,624,626,629,634,635,638,639,641,642,643,646,647,652,656,657,660,661,665,668,669,672,673,678,679,680,681,684,685,689,690,693,699,705,709,710,711,757,820 +0403_00436 10,11,19,20,284,285,287,309,333,334,336,342,345,353,375,381,407,421,433,441,444,453,463,536,538,580,583,618,638,681,685,709,710 +0403_00437 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10,11,12,15,19,20,21,34,144,146,147,179,180,256,257,258,284,285,286,287,300,309,333,334,341,342,345,346,352,353,356,357,358,359,366,371,372,373,374,377,378,382,383,385,386,387,388,391,393,394,397,400,401,404,409,417,419,431,432,435,436,438,442,443,446,447,448,450,454,459,460,462,465,471,473,483,491,492,496,498,499,503,507,517,521,522,524,525,528,529,531,539,540,541,542,543,544,546,547,549,550,553,556,557,565,567,571,574,575,577,578,579,583,585,586,593,596,600,601,604,607,608,609,614,619,620,629,634,635,638,639,641,642,644,652,653,656,657,658,660,661,665,666,669,678,679,680,681,684,689,690,697,699,709,710,711,759,822 +0403_00439 10,11,12,19,20,179,180,256,284,285,287,309,333,334,342,345,353,356,357,371,372,381,382,383,385,407,417,421,431,435,441,442,444,447,453,471,491,499,517,521,525,536,542,543,549,553,557,565,571,574,575,579,580,583,585,591,596,600,604,607,609,618,619,620,635,638,641,642,652,656,661,665,668,669,678,679,680,681,685,689,690,693,697,699,705,709,710,711,715,778 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10,11,12,13,15,16,19,20,21,144,146,147,179,180,256,284,285,286,287,300,309,333,334,339,341,345,346,352,353,356,357,366,371,372,381,385,391,392,393,394,407,417,421,431,435,440,441,442,444,447,452,453,471,491,517,521,525,529,536,537,541,553,557,565,567,570,571,579,580,583,585,593,596,600,603,604,609,612,614,618,619,635,638,641,644,646,647,657,660,661,665,669,678,679,680,681,684,685,689,690,692,693,696,697,699,700,703,705,709,710,711 +0403_00474 10,11,19,20,284,285,287,309,333,334,336,345,353,375,381,407,421,441,444,453,536,580,583,618,638,681,685,709,710 +0403_00475 10,11,12,15,16,17,19,20,34,35,144,146,147,256,257,284,285,286,294,300,306,333,341,345,350,352,354,356,358,359,369,371,376,377,380,384,388,391,394,397,404,413,417,419,422,432,438,439,442,443,447,450,451,454,460,473,474,475,476,481,483,485,488,490,496,501,503,507,508,509,532,534,539,540,547,561,587,600,644,655,659,675 +0403_00476 10,11,12,15,19,20,179,180,256,284,285,286,287,300,309,333,334,339,341,345,346,352,353,356,357,366,371,372,375,381,385,391,393,394,407,417,421,431,435,440,441,442,444,447,452,453,471,491,517,521,525,529,536,537,541,553,557,565,567,571,579,580,583,585,593,596,600,603,604,608,609,614,618,619,635,638,641,644,646,647,657,660,661,665,669,678,679,680,681,684,685,689,690,693,697,699,705,709,710,711 +0403_00477 10,11,12,15,16,19,20,144,146,147,179,180,256,257,258,284,285,286,287,300,309,333,334,339,341,345,346,352,353,356,357,358,359,366,371,372,373,374,375,377,378,381,385,386,387,388,391,393,394,397,400,401,404,407,417,419,421,431,432,435,436,438,440,441,442,443,444,446,447,448,450,452,453,454,465,471,473,483,491,492,496,503,507,517,521,522,524,525,528,529,531,536,537,539,540,541,546,547,550,553,556,557,565,567,571,577,578,579,580,583,585,586,593,596,600,601,603,604,608,609,614,618,619,629,634,635,638,641,644,646,647,657,658,660,661,665,666,669,678,679,680,681,684,685,689,690,692,693,696,697,698,699,700,703,705,709,710,711,713,759,822 +0403_00478 10,11,12,15,16,19,20,144,146,147,179,180,256,257,258,284,285,286,287,300,309,333,334,339,341,345,346,352,353,356,357,358,359,366,371,372,373,374,375,377,378,381,385,386,387,388,391,393,394,397,400,401,404,407,417,419,421,431,432,435,436,438,440,441,442,443,444,446,447,448,450,452,453,454,465,471,473,483,491,492,496,503,507,517,521,522,524,525,528,529,531,536,537,539,540,541,546,547,550,553,556,557,565,567,571,577,578,579,580,583,585,586,593,596,600,601,603,604,608,609,614,618,619,629,634,635,638,641,644,646,647,657,658,660,661,665,666,669,678,679,680,681,684,685,689,690,692,693,696,697,698,699,700,703,705,709,710,711,713,759,822 +0403_00479 10,11,12,15,19,20,179,180,181,182,186,256,257,258,284,285,286,287,309,333,334,341,345,352,353,356,357,358,359,371,372,377,378,381,385,386,387,388,391,397,404,407,417,419,421,431,432,435,438,441,442,443,444,447,450,453,454,462,465,471,473,483,491,494,495,496,503,507,517,521,524,525,531,536,537,539,540,546,547,549,550,553,554,556,557,565,567,571,574,575,577,578,579,580,583,585,586,593,596,598,600,601,603,604,608,609,614,618,619,620,624,629,634,635,638,641,642,656,657,658,660,661,665,666,668,669,672,673,678,679,680,681,684,685,689,690,693,697,699,700,705,709,710,711,759,822 +0403_00480 10,11,12,13,15,16,17,19,20,21,22,23,31,32,34,144,146,147,151,154,179,181,182,256,257,258,259,284,285,286,287,294,300,309,315,333,334,335,340,341,342,345,346,347,350,352,353,354,356,358,359,360,366,367,369,374,375,376,377,378,379,380,385,387,388,389,390,391,392,393,394,397,398,404,406,407,408,412,413,417,419,421,426,431,432,435,438,439,440,442,443,444,447,448,450,451,452,454,457,463,465,473,483,485,486,488,492,496,500,505,507,508,520,522,524,525,529,531,536,538,539,541,546,548,550,554,556,561,567,568,570,572,573,580,581,583,586,593,594,597,600,602,612,613,614,615,618,622,629,637,638,639,640,644,646,647,655,657,658,659,660,663,664,672,675,681,682,683,684,687,691,692,703,709,712 +0403_00481 10,11,12,15,19,20,179,180,256,284,285,286,287,300,309,333,334,337,340,341,342,345,346,347,352,353,356,357,366,367,371,372,375,382,383,385,391,393,394,407,417,431,435,442,447,471,491,499,517,521,525,529,541,542,543,549,553,557,565,567,571,572,574,575,576,579,583,585,591,593,596,600,604,607,608,609,614,618,619,620,635,638,640,641,642,644,652,656,657,660,661,665,668,669,678,679,680,681,684,689,690,691,697,698,699,702,709,710,711,715,735,757,778,798,820 +0403_00482 10,11,12,19,20,179,180,256,284,285,287,309,333,342,345,353,356,371,372,375,381,382,383,385,406,407,417,421,435,441,442,444,447,453,471,477,491,499,517,521,525,542,543,549,553,557,565,566,571,574,575,576,579,583,585,590,591,595,596,600,604,605,607,609,615,618,619,620,621,623,627,633,635,638,640,641,642,652,654,656,661,665,667,668,669,678,679,680,681,690,691,701,702,741,804 +0403_00483 10,11,12,15,19,20,144,146,147,179,180,256,257,258,284,285,286,287,300,309,333,334,341,345,346,352,353,356,357,358,359,366,371,372,373,374,377,378,381,385,386,387,388,391,393,394,397,400,401,404,407,417,419,421,431,432,435,436,438,441,442,443,444,446,447,448,450,453,454,465,471,473,483,491,492,496,503,507,517,521,522,524,525,528,529,531,536,539,540,541,546,547,550,553,556,557,565,571,577,578,579,580,583,585,586,593,596,600,601,604,608,609,614,618,619,629,634,635,638,641,644,657,658,661,665,666,669,678,679,680,681,684,685,689,690,692,693,696,697,698,699,700,703,705,709,710,711,713,759,822 +0403_00484 10,11,12,13,19,20,21,22,179,180,186,187,256,258,284,285,287,309,333,334,340,342,345,347,353,356,357,367,371,372,381,382,383,385,406,407,417,421,431,435,441,442,444,447,453,463,471,491,499,517,521,525,536,538,542,543,545,549,553,554,557,565,568,571,574,575,579,580,583,585,591,595,596,600,604,606,607,609,615,618,619,620,632,635,638,641,642,652,656,661,663,664,665,667,668,669,672,673,678,679,680,681,685,689,690,691,693,697,699,700,701,702,705,709,710,711,715,736,762,778,799,825 +0403_00485 10,11,12,19,20,179,180,256,284,285,287,309,333,334,342,345,353,356,357,371,372,375,382,383,385,407,417,421,431,433,435,442,444,447,471,491,494,499,517,521,525,536,542,543,549,553,554,557,565,571,574,575,576,579,580,582,583,585,591,596,598,600,604,607,609,618,619,620,624,626,635,638,640,641,642,643,652,654,656,661,665,668,669,672,673,678,679,680,681,685,689,690,691,693,694,697,699,702,705,706,709,710,711,715,741,757,778,804,820 +0403_00486 10,11,19,179,180,256,284,285,287,333,334,345,347,353,356,357,367,371,372,385,417,421,431,435,437,442,444,447,449,471,491,494,517,521,525,536,553,554,557,565,571,579,580,583,585,596,598,600,604,609,619,624,635,641,661,665,669,672,673,678,679,680,685,689,693,705,709,710,711 +0403_00487 10,11,19,179,180,256,284,285,287,309,333,334,345,347,353,356,357,367,371,372,385,407,417,431,435,442,447,471,491,517,521,525,549,553,557,565,571,572,574,575,579,583,585,596,600,604,609,618,619,620,635,638,641,642,656,661,665,668,669,678,679,680,681,689,690,699,709,710,711 +0403_00488 10,11,12,15,16,19,20,144,146,147,179,180,256,257,258,284,285,286,287,300,309,333,334,339,341,345,346,352,353,356,357,358,359,366,371,372,373,374,375,377,378,381,385,386,387,388,391,393,394,397,400,401,404,407,417,419,421,431,432,435,436,438,440,441,442,443,444,446,447,448,450,452,453,454,465,471,473,483,491,492,496,503,507,517,521,522,524,525,528,529,531,536,537,539,540,541,546,547,550,553,556,557,565,567,571,577,578,579,580,583,585,586,593,596,598,600,601,603,604,608,609,614,618,619,629,634,635,641,644,646,647,657,658,660,661,665,666,669,678,679,680,684,685,686,689,693,696,697,698,705,708,709,710,711,713,759,822 +0403_00489 10,11,15,19,20,179,180,256,284,285,286,287,300,309,333,334,342,345,352,353,356,357,371,372,382,383,385,394,407,417,421,431,435,440,442,444,447,452,465,471,491,494,499,517,521,525,536,542,543,549,550,553,554,557,565,571,574,575,579,580,582,583,585,591,593,596,598,600,604,607,608,609,618,619,620,624,626,634,635,638,639,641,642,643,652,656,661,665,668,669,672,673,678,679,680,681,684,685,689,690,693,699,705,709,710,711,757,820 +0403_00490 10,11,12,19,20,179,180,256,284,285,287,309,333,334,342,345,353,356,357,371,372,375,381,382,383,385,407,417,421,431,435,441,442,444,447,453,471,491,494,499,517,521,525,536,542,543,549,553,554,557,565,571,574,575,579,580,583,585,591,596,598,600,604,607,609,618,619,620,624,635,638,641,642,652,656,661,665,668,669,672,673,678,679,680,681,685,689,690,691,693,694,698,699,702,705,706,709,710,711,715,735,757,778,798,820 +0403_00491 10,11,12,19,20,21,179,180,185,186,187,193,256,258,284,285,287,309,333,334,340,342,345,347,353,356,357,367,371,372,382,383,385,406,407,417,431,435,442,447,471,477,491,499,517,521,525,542,543,545,549,553,557,565,566,568,571,572,574,575,576,579,583,585,590,591,595,596,600,604,605,607,609,615,618,619,620,621,627,632,633,635,638,640,641,642,652,654,656,661,663,664,665,667,668,669,678,679,680,681,682,689,690,691,697,698,699,700,701,702,709,710,711,715,736,741,757,762,778,799,804,820,825 +0403_00492 10,11,12,15,16,19,20,179,180,256,284,285,286,287,300,309,333,334,339,340,341,342,345,346,347,352,353,356,357,366,367,371,372,375,382,383,385,391,393,394,406,407,417,421,431,435,440,442,444,447,452,471,477,491,499,517,521,525,529,536,541,542,543,549,553,557,565,566,567,568,571,572,574,575,579,580,583,585,590,593,595,596,598,600,604,605,607,608,609,614,615,619,620,621,627,633,635,638,639,641,642,644,652,656,657,660,661,663,664,665,667,669,678,679,680,681,684,685,689,690,693,697,705,709,710,711,715,778 +0403_00493 10,11,15,16,17,34,144,146,147,179,181,182,256,257,258,259,284,285,286,294,300,333,341,352,354,356,358,359,360,366,369,374,375,376,377,378,379,380,384,385,387,388,389,390,391,393,394,397,400,401,404,413,417,419,432,438,439,442,443,448,450,451,454,465,473,474,476,483,485,486,488,489,490,492,496,500,501,505,507,508,520,522,524,528,529,531,532,534,539,541,546,548,550,556,561,570,573,586,587,594,597,602,612,614,622,629,630,637,655,658,675 +0403_00494 10,11,12,15,19,20,284,285,286,287,300,309,333,345,346,352,353,366,375,381,391,393,394,407,421,440,441,444,452,453,529,536,537,541,567,580,583,593,603,614,644,646,647,657,660,680,684,685,693 +0403_00495 10,11,12,19,20,179,180,256,284,285,287,309,333,334,345,353,356,357,371,372,381,385,407,417,421,431,435,441,442,444,447,453,471,491,517,521,525,553,554,557,565,571,574,579,583,585,596,600,604,609,619,620,635,641,661,665,668,669,672,673,678,679,680,689,709,710,711 +0403_00496 10,11,12,19,20,179,180,256,284,285,287,309,333,334,345,353,356,357,371,372,381,385,407,417,421,431,435,441,442,444,447,453,471,491,517,521,525,553,554,557,565,571,574,579,583,585,596,600,604,609,619,620,635,641,661,665,668,669,672,673,678,679,680,689,709,710,711 +0403_00497 10,11,12,15,16,19,144,146,147,179,180,256,257,258,284,285,286,287,300,333,334,339,341,345,346,352,353,356,357,358,359,366,371,372,373,374,377,378,385,386,387,388,391,393,394,397,400,401,404,417,419,421,431,432,435,436,438,440,442,443,444,446,447,448,450,452,454,465,471,473,483,491,492,496,503,507,517,521,522,524,525,528,529,531,536,537,539,540,541,546,547,550,553,556,557,565,570,571,577,578,579,580,583,585,586,593,596,600,601,604,608,609,614,619,629,634,635,641,644,657,658,661,665,666,669,678,679,680,684,685,689,693,696,697,698,705,709,710,711,713,759,822 +0403_00498 10,11,15,19,20,144,146,147,284,285,286,287,300,333,334,335,345,352,353,375,391,393,394,421,440,444,452,536,580,583,593,614,644,646,651,657,684,685,686,688,709,711,712 +0403_00499 10,11,12,15,16,144,146,147,179,180,256,257,258,284,285,286,300,333,334,341,345,346,352,356,357,358,359,366,371,372,373,374,377,378,385,386,387,388,391,393,394,397,400,401,404,417,419,431,432,435,436,438,442,443,446,447,448,450,454,465,471,473,483,491,492,496,503,507,517,521,522,524,525,528,529,531,539,540,541,546,547,550,553,556,557,565,571,577,578,579,583,585,586,593,596,600,601,604,608,609,614,619,629,634,635,641,644,657,658,661,665,666,669,678,679,680,684,689,697,698,709,710,711,713,759,822 +0403_00500 10,11,12,15,19,20,179,180,256,284,285,286,287,300,309,333,334,345,346,352,353,356,357,366,371,372,381,385,391,393,394,407,417,421,431,435,440,441,442,444,447,452,453,471,491,517,521,525,529,536,537,541,553,557,565,567,571,579,580,583,585,593,596,600,603,604,609,614,619,635,641,644,646,647,657,660,661,665,669,678,679,680,684,685,689,693,697,705,709,710,711 +0403_00501 10,11,12,15,16,17,19,20,34,144,146,147,151,154,179,181,182,256,257,258,259,284,285,286,287,294,300,309,333,340,341,342,345,346,347,350,352,353,354,356,358,359,360,366,367,369,374,375,376,377,378,379,380,385,387,388,389,390,391,392,394,397,398,404,406,407,413,417,419,432,438,439,442,443,448,450,451,454,465,473,483,485,486,488,492,496,500,505,507,508,520,522,524,531,539,541,546,548,550,556,561,567,568,570,572,573,583,586,587,593,594,597,602,612,613,614,615,618,622,629,637,638,639,640,655,657,658,660,663,664,675,681,683,684 +0403_00502 10,11,12,15,19,179,180,256,284,285,286,287,309,333,334,342,345,346,352,353,356,357,366,371,372,375,382,383,385,391,392,407,417,431,435,442,447,471,491,499,517,521,525,541,542,543,549,553,557,565,571,574,575,579,583,585,591,593,596,600,604,607,608,609,614,618,619,620,635,638,641,642,652,656,661,665,668,669,678,679,680,681,684,689,690,697,709,710,711,715,778 +0403_00503 10,11,12,15,16,19,144,146,147,179,180,256,257,258,284,285,286,287,300,333,334,341,342,345,346,352,353,356,357,358,359,366,367,371,372,373,374,375,377,378,382,383,385,386,387,388,391,393,394,397,400,401,404,406,417,419,431,432,435,436,438,442,443,446,447,448,450,454,465,471,473,477,483,491,492,496,499,503,507,517,521,522,524,525,528,529,531,539,540,541,542,543,546,547,549,550,553,556,557,565,566,571,574,575,577,578,579,583,585,586,590,593,595,596,600,601,604,605,607,608,609,614,619,620,627,629,634,635,638,641,642,644,652,656,657,658,661,665,666,667,669,678,679,680,681,683,684,689,690,692,697,698,699,700,703,709,710,711,713,722,736,759,785,799,822 +0403_00504 10,11,12,19,20,179,180,256,284,285,287,309,333,334,342,345,353,356,357,371,372,375,381,382,383,385,407,417,421,431,435,441,442,444,447,453,471,491,494,499,517,521,525,536,542,549,553,554,557,565,571,574,575,576,579,580,582,583,585,591,596,598,600,604,607,609,618,619,620,624,626,635,638,640,641,642,643,652,656,661,665,668,669,672,673,678,679,680,681,685,689,690,693,698,699,705,709,710,711,735,757,798,820 +0403_00505 10,11,12,13,15,16,17,19,20,21,179,180,184,185,186,191,192,193,256,284,285,286,287,300,309,333,334,340,341,342,345,346,347,352,353,356,357,358,359,360,366,367,371,372,375,376,377,378,380,382,385,387,388,390,391,392,393,394,397,398,400,401,404,407,417,419,421,431,432,435,438,439,440,442,443,444,447,450,451,452,454,465,471,473,483,485,486,488,489,491,495,496,500,503,505,507,520,521,522,524,525,528,531,536,537,539,540,541,546,547,548,550,553,556,557,561,565,567,568,570,571,572,573,577,578,579,581,583,585,586,593,594,596,597,600,601,603,604,608,609,612,614,618,619,629,634,635,637,638,639,640,641,646,648,651,655,657,658,660,661,664,665,666,669,675,678,679,680,681,682,683,684,689,692,697,703,709,710,711,713,717,738,756,771,780,801,819,834 +0403_00506 10,11,12,15,19,20,179,180,256,284,285,286,287,300,309,333,334,345,346,352,353,356,357,366,371,372,381,385,391,393,394,407,417,421,431,435,440,441,442,444,447,452,453,465,471,491,517,521,525,529,537,541,553,554,557,565,567,571,579,583,585,596,600,603,604,609,619,635,641,644,646,647,657,660,661,665,669,672,673,678,679,680,689,709,710,711 +0403_00507 10,11,12,15,16,19,179,180,256,284,285,286,287,300,333,334,341,345,346,352,353,356,357,366,371,372,375,377,378,385,391,392,393,394,417,421,431,435,438,440,442,444,447,450,452,465,471,491,494,503,517,521,525,529,536,541,546,547,550,553,554,557,565,570,571,579,580,583,585,593,596,598,600,601,604,608,609,612,614,619,624,629,634,635,641,644,646,647,657,661,665,666,669,672,673,678,679,680,684,685,689,693,696,705,708,709,710,711,717,780 +0403_00508 10,11,12,15,16,19,144,146,147,179,180,256,257,258,284,285,286,287,300,333,334,341,345,346,352,353,356,357,358,359,366,371,372,373,374,377,378,385,386,387,388,391,393,394,397,400,401,404,417,419,421,431,432,435,436,438,440,442,443,444,446,447,448,450,452,454,465,471,473,483,491,492,496,503,507,517,521,522,524,525,528,529,531,536,539,540,541,546,547,550,553,556,557,565,571,577,578,579,580,583,585,586,593,596,598,600,601,604,608,609,614,619,629,634,635,641,644,657,658,661,665,666,669,678,679,680,684,685,686,689,693,696,697,698,705,708,709,710,711,713,759,822 +0403_00509 10,11,19,20,179,180,256,284,285,287,309,333,334,342,345,347,353,356,357,367,371,372,382,383,385,407,417,421,431,435,437,442,444,447,449,471,491,494,499,517,521,525,536,542,543,549,553,554,557,565,571,574,575,579,580,583,585,591,596,598,600,604,607,609,618,619,620,624,635,638,641,642,652,656,661,665,668,669,672,673,678,679,680,681,685,687,689,690,693,700,705,709,710,711,736,799 +0403_00510 10,11,12,19,20,21,22,179,180,182,186,187,193,256,257,258,260,284,285,287,309,333,334,342,345,353,356,357,371,372,382,383,385,386,406,407,410,417,421,431,433,435,442,444,447,463,471,477,491,494,499,521,525,536,538,542,543,545,549,553,554,557,565,566,568,571,574,575,576,579,580,582,583,585,589,590,591,595,596,598,600,604,605,607,609,615,618,619,620,621,624,626,627,631,632,633,635,638,640,641,642,643,652,654,656,661,663,664,665,667,668,669,672,673,678,679,680,681,682,685,687,689,690,691,693,694,697,698,699,700,701,702,705,706,709,710,711,715,736,741,757,762,778,799,804,820,825 +0403_00511 10,11,12,15,16,17,34,144,146,147,256,257,284,285,286,294,300,333,341,345,346,350,352,354,356,358,359,366,369,374,375,376,377,380,388,390,391,393,394,397,400,401,404,413,417,419,420,432,438,442,443,448,450,451,454,473,483,485,486,488,489,492,496,500,505,507,508,520,522,524,525,528,529,539,540,541,546,548,561,570,573,586,587,597,612,614,637,644,655,658,659,675 +0403_00512 10,11,12,15,16,144,146,147,179,180,256,257,258,284,285,286,300,333,334,341,345,346,352,356,357,358,359,366,371,372,373,374,375,377,378,385,386,387,388,391,393,394,397,400,401,404,417,419,431,432,435,436,438,442,443,446,447,448,450,454,465,471,473,483,491,492,496,503,507,517,521,522,524,525,528,529,531,539,540,541,546,547,550,553,556,557,565,571,577,578,579,583,585,586,593,596,600,601,604,608,609,614,619,629,634,635,641,644,657,658,661,665,666,669,678,679,680,684,689,697,698,709,710,711,713,759,822 +0403_00513 10,11,12,13,19,20,21,22,179,180,182,186,187,193,256,258,284,285,287,309,333,334,340,342,345,347,348,353,356,357,367,368,371,372,381,382,383,385,406,407,417,421,431,433,435,442,444,447,471,477,491,494,499,517,521,525,536,542,543,549,553,554,557,564,565,566,568,571,572,574,575,576,579,580,582,583,585,590,591,595,596,598,600,604,605,607,609,611,615,618,619,620,621,624,626,627,633,635,638,640,641,642,643,652,654,656,661,662,663,664,665,667,668,669,672,678,679,680,681,682,685,689,690,691,693,694,697,698,699,701,702,705,706,709,710,711,715,741,757,778,804,820 +0403_00514 10,11,12,15,19,179,180,256,284,285,286,287,300,333,334,345,346,352,356,357,366,367,371,372,385,391,393,394,417,421,431,435,442,447,449,452,465,471,491,517,521,525,529,541,550,553,557,565,571,579,583,585,593,596,600,604,608,609,614,619,629,634,635,641,646,647,661,665,669,678,679,680,684,689,709,710,711 +0403_00515 10,11,12,15,19,20,144,146,147,179,180,256,257,258,284,285,286,287,300,309,333,334,341,345,346,352,353,356,357,358,359,366,371,372,373,374,377,378,381,385,386,387,388,391,393,394,397,400,401,404,407,417,419,421,431,432,435,436,438,441,442,443,444,446,447,448,450,453,454,465,471,473,483,491,492,496,503,507,517,521,522,524,525,528,529,531,536,539,540,541,546,547,550,553,556,557,565,571,577,578,579,580,583,585,586,593,596,600,601,604,608,609,614,618,619,629,634,635,638,641,644,657,658,661,665,666,669,678,679,680,681,684,685,689,690,693,697,698,699,700,705,709,710,711,713,759,822 +0403_00516 10,11,12,15,16,19,20,21,179,180,256,284,285,286,287,300,309,333,334,339,341,345,346,352,353,356,357,366,367,371,372,375,381,385,391,393,394,406,407,417,421,431,435,440,441,442,444,447,452,453,471,491,517,521,525,529,536,537,541,553,557,565,567,570,571,579,580,581,583,585,593,596,600,603,604,608,609,612,614,616,618,619,635,638,639,641,644,646,647,657,660,661,665,669,678,679,680,681,683,684,685,686,687,688,689,690,693,697,699,705,709,710,711 +0403_00517 10,11,12,13,14,15,16,17,19,20,21,22,144,146,147,149,150,151,153,154,156,157,158,165,256,257,258,259,260,261,284,285,286,287,300,309,333,334,341,345,352,353,356,357,358,359,371,372,375,377,378,381,385,387,388,391,393,394,397,400,401,404,407,417,419,421,431,432,435,438,441,442,443,444,447,450,453,454,465,471,473,483,491,496,503,507,521,524,525,528,531,536,539,540,546,547,550,553,556,557,565,571,578,579,580,583,585,586,593,594,596,601,602,604,608,609,614,618,619,622,629,634,635,638,641,644,657,658,661,665,666,669,678,679,680,681,684,685,689,690,692,693,696,697,698,699,700,703,704,705,708,709,710,711,713 +0403_00518 10,11,12,13,15,16,19,20,21,34,130,132,133,144,146,147,179,180,256,284,285,286,287,294,300,309,333,334,339,341,345,346,350,352,353,354,356,357,366,369,371,372,375,381,385,391,392,393,394,407,413,417,421,431,435,440,441,442,444,447,452,453,465,471,490,491,508,517,521,525,529,536,537,541,550,553,557,565,567,570,571,579,580,581,583,585,587,593,596,598,600,603,604,608,609,612,614,618,619,634,635,638,641,644,646,647,657,659,660,661,665,669,678,679,680,684,685,689,693,697,705,709,710,711 +0403_00519 10,11,12,15,16,17,19,20,34,35,144,146,147,256,257,284,285,286,294,300,302,333,341,345,346,350,352,354,356,358,359,366,369,371,375,376,377,384,388,391,392,393,394,396,397,402,404,413,417,419,422,424,432,438,442,443,446,447,450,454,455,456,473,474,475,476,481,483,490,496,501,503,507,508,509,529,532,534,540,541,547,561,570,587,600,612,637,644,655,657,659 +0403_00520 10,11,19,20,179,180,256,284,285,287,309,333,334,342,345,353,356,357,371,372,375,382,383,385,407,417,431,435,442,447,471,491,499,517,521,525,542,543,545,549,553,557,565,568,571,574,575,579,583,585,591,596,600,604,607,609,618,619,620,632,635,638,641,642,652,656,661,664,665,668,669,678,679,680,681,689,690,700,709,710,711,715,736,762,778,799,825 +0403_00521 10,11,12,15,19,144,146,147,179,180,256,257,258,284,285,286,287,300,309,333,334,341,342,345,346,352,353,356,357,358,359,366,371,372,373,374,377,378,382,383,385,386,387,388,391,393,394,397,400,401,404,407,417,419,431,432,435,436,438,442,443,446,447,448,450,454,462,465,471,473,483,491,492,496,498,499,503,507,517,521,522,524,525,528,529,531,539,540,541,542,543,544,546,547,549,550,553,556,557,565,567,571,574,575,577,578,579,583,585,586,588,591,593,596,600,601,604,607,608,609,614,618,619,620,629,634,635,638,639,641,642,644,652,653,656,657,658,660,661,665,666,668,669,678,679,680,681,684,689,690,697,699,709,710,711,759,822 +0403_00522 10,11,12,19,20,179,180,256,284,285,287,309,333,334,336,345,353,356,357,371,372,375,381,385,407,417,421,431,435,441,442,444,447,453,471,491,517,521,525,536,553,557,565,571,579,580,583,585,596,598,600,604,609,618,619,635,638,641,642,656,661,665,669,678,679,680,681,685,689,690,693,697,698,699,705,709,710,711,713 +0403_00523 10,11,12,15,19,20,179,180,256,284,285,286,287,300,309,333,334,339,340,341,342,345,346,347,352,353,356,357,366,367,371,372,375,382,383,385,394,406,407,417,431,435,442,447,471,477,491,499,517,521,525,529,542,543,549,553,557,565,566,567,571,572,574,575,576,579,583,585,590,593,595,596,600,604,605,607,608,609,618,619,620,627,635,638,640,641,642,644,652,656,661,665,667,668,669,678,679,680,681,682,683,684,689,690,692,697,699,700,704,709,710,711,720,736,757,783,799,820 +0403_00524 10,11,19,20,179,180,256,284,285,287,309,333,334,342,345,353,356,357,371,372,375,382,383,385,407,417,431,435,442,447,471,491,499,517,521,525,542,543,545,549,553,557,565,568,571,574,575,579,583,585,591,596,600,604,607,609,618,619,620,632,635,638,641,642,652,656,661,664,665,668,669,678,679,680,681,689,690,699,700,709,710,711,736,757,762,799,820,825 +0403_00525 10,11,12,19,20,179,180,256,284,285,287,309,333,334,345,353,356,357,371,372,381,385,407,417,421,431,435,441,442,444,447,453,471,491,517,521,525,536,553,557,565,571,579,580,583,585,596,600,604,609,618,619,635,638,641,661,665,669,678,679,680,681,685,689,690,693,697,699,700,705,709,710,711 +0403_00526 10,11,12,19,20,284,285,287,309,333,345,347,353,367,381,407,421,441,444,453,536,572,580,583,618,638,680,681,685,689,690,693,697,699,705 +0403_00527 10,11,12,15,16,19,20,21,34,144,146,147,179,180,256,284,285,286,287,294,300,306,333,334,339,341,342,345,346,352,353,354,356,357,366,367,371,372,375,382,383,384,385,391,392,393,394,406,415,417,421,431,435,440,442,444,447,452,458,460,465,466,471,477,484,491,494,499,517,521,525,529,532,533,536,541,542,543,549,550,553,554,557,565,566,570,571,574,575,579,580,582,583,585,590,593,595,596,598,600,604,605,607,608,609,612,614,619,620,624,626,627,629,634,635,638,639,641,642,643,644,646,647,652,656,657,661,665,667,669,672,673,678,679,680,681,684,685,689,690,693,699,705,709,710,711,721,737,757,784,800,820 +0403_00528 10,11,12,19,20,179,180,256,284,285,287,309,333,334,342,345,353,356,357,367,371,372,375,381,382,383,385,406,407,417,421,431,435,441,442,444,447,453,471,491,499,517,521,525,536,542,543,549,553,557,565,571,574,575,579,580,583,585,591,596,598,600,604,607,609,618,619,620,635,638,641,642,652,656,661,665,668,669,678,679,680,681,685,689,690,693,697,699,705,709,710,711,715,778 +0403_00529 10,11,12,19,20,34,35,144,147,284,285,287,294,309,333,345,350,353,354,369,381,407,421,441,444,453,536,580,583,618,638,680,681,685,689,690,693,697,699,705 +0403_00530 10,11,12,15,19,179,180,181,182,186,256,257,258,284,285,286,287,309,333,334,341,342,345,346,352,353,356,357,358,359,366,371,372,373,374,377,378,382,383,385,386,387,388,391,397,404,407,417,419,431,432,435,436,438,442,443,446,447,448,450,454,462,465,471,473,483,491,492,496,498,499,503,507,517,521,522,524,525,531,539,540,541,542,543,544,546,547,549,550,553,556,557,565,567,571,574,575,577,578,579,583,585,586,588,591,593,596,600,601,604,607,608,609,614,618,619,620,629,634,635,638,641,642,652,656,657,658,660,661,665,666,668,669,678,679,680,681,684,689,690,697,699,700,709,710,711,736,759,764,799,822,827 +0403_00531 10,11,12,15,19,144,146,147,179,180,256,257,258,284,285,286,287,300,333,334,341,345,346,347,352,353,356,357,358,359,366,367,371,372,373,374,377,378,385,386,387,388,391,393,394,397,400,401,404,417,419,421,431,432,435,436,437,438,442,443,444,446,447,448,449,450,454,465,471,473,483,491,492,494,496,503,507,517,521,522,524,525,528,529,531,536,539,540,541,546,547,550,553,554,556,557,565,571,577,578,579,580,581,583,585,586,593,596,598,600,601,604,608,609,614,619,624,625,629,634,635,641,644,657,658,661,665,666,669,672,673,674,678,679,680,684,685,686,689,693,697,698,705,709,710,711,713,759,822 +0403_00532 10,11,12,15,16,19,20,144,146,147,179,180,256,257,258,284,285,286,287,300,333,334,341,342,345,346,352,353,356,357,358,359,366,367,371,372,373,374,375,377,378,382,383,385,386,387,388,391,393,394,397,400,401,404,406,417,419,421,431,432,435,436,438,440,442,443,444,446,447,448,450,452,454,465,471,473,477,483,491,492,496,499,503,507,517,521,522,524,525,528,529,531,539,540,541,542,543,546,547,549,550,553,556,557,565,566,571,574,575,577,578,579,583,585,586,590,593,595,596,600,601,604,605,607,608,609,614,619,620,627,629,634,635,638,641,642,644,646,647,652,656,657,658,661,665,666,667,669,678,679,680,681,683,684,689,690,692,697,698,699,700,703,709,710,711,713,722,736,759,785,799,822 +0403_00533 10,11,12,15,16,17,19,20,34,144,147,256,257,284,285,286,287,294,300,302,333,342,345,346,350,352,353,354,356,366,369,371,372,375,376,382,385,391,392,393,394,396,402,406,410,413,417,421,424,433,435,442,444,446,447,450,455,456,465,471,477,491,494,499,503,508,517,521,525,529,536,537,541,542,543,549,550,553,554,557,561,565,566,567,571,574,575,579,580,583,585,587,590,593,595,596,598,600,603,604,605,607,608,609,614,615,616,620,621,624,627,629,633,634,635,637,638,641,642,644,652,655,656,659,660,661,665,667,669,672,673,678,679,680,681,684,685,692,696,703 +0403_00534 10,11,12,19,20,179,180,256,284,285,287,309,333,342,345,353,356,367,371,372,375,382,383,385,406,407,417,435,442,447,471,477,491,499,521,525,542,543,549,553,557,565,566,571,574,575,576,579,583,585,590,591,595,596,600,604,605,607,609,618,619,620,627,635,638,640,641,642,652,654,656,661,665,667,668,669,678,679,680,681,690,691,701,702,741,804 +0403_00535 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10,11,12,19,20,284,285,287,309,333,334,336,345,353,375,381,407,421,441,444,453,536,580,583,618,638,680,681,685,689,709,710,711 +0403_00545 10,11,12,15,16,144,146,147,179,180,256,257,258,284,285,286,300,333,334,341,345,346,352,356,357,358,359,366,371,372,373,374,377,378,385,386,387,388,391,393,394,397,400,401,404,417,419,420,430,431,432,435,436,438,442,443,446,447,448,450,454,465,471,473,483,491,492,496,503,507,517,521,522,524,525,528,529,531,539,540,541,546,547,550,553,556,557,565,569,571,577,578,579,583,585,586,593,596,600,601,604,608,609,614,619,629,634,635,641,644,657,658,661,665,666,669,677,678,679,680,684,689,697,698,709,710,711,713,759,822 +0403_00546 10,11,12,15,16,19,20,34,179,180,256,284,285,286,287,294,300,306,333,334,345,346,352,354,356,357,366,371,372,375,376,384,385,391,393,394,415,417,421,431,435,442,447,452,458,460,466,471,484,491,517,521,525,529,532,533,541,553,557,561,565,571,579,583,585,593,596,600,604,609,614,619,635,641,644,646,647,655,661,665,669,678,679,680,689,709,710,711,716,779 +0403_00547 10,11,12,15,19,144,149,150,179,180,256,284,285,286,287,300,333,334,336,341,345,352,353,356,357,371,372,375,377,378,385,391,393,394,417,421,431,435,438,440,442,444,447,450,452,465,471,491,496,503,517,521,525,536,546,547,550,553,557,565,571,579,580,583,585,586,593,596,598,600,601,604,608,609,614,619,629,634,635,641,644,646,657,658,661,665,666,669,678,679,680,684,685,686,689,693,697,698,705,709,710,711,713,759,822 +0403_00548 10,11,12,19,20,179,180,256,284,285,287,309,333,334,345,353,356,357,371,372,381,385,407,417,421,431,435,441,442,444,447,453,471,491,517,521,525,536,553,557,565,571,579,580,583,585,596,600,604,609,618,619,635,638,641,661,665,669,678,679,680,681,685,689,690,693,697,698,699,705,709,710,711 +0403_00549 10,11,12,13,15,16,19,20,21,34,284,285,286,287,294,300,309,333,339,341,345,346,350,352,353,354,366,369,375,381,391,393,394,407,413,421,440,441,444,452,453,508,529,536,537,541,567,570,580,583,587,593,603,612,614,618,638,644,646,647,657,659,660,680,681,684,685,686,692,694,695,696,703 +0403_00550 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10,11,12,13,19,20,179,180,186,187,256,258,284,285,287,309,333,334,336,342,345,353,356,357,371,372,375,381,385,407,417,421,431,433,435,441,442,444,447,453,471,491,494,517,521,525,536,553,554,557,565,571,579,580,583,585,596,598,600,604,609,618,619,624,635,638,641,642,656,661,665,669,672,673,678,679,680,681,685,689,690,693,697,698,699,700,705,709,710,711,713,735,798 +0403_00555 10,11,12,13,19,20,144,145,179,180,183,186,187,193,256,284,285,287,309,333,334,335,336,340,342,345,347,353,356,357,367,371,372,375,382,383,385,407,417,431,435,442,447,471,491,499,517,521,525,542,543,549,553,557,565,568,571,572,574,575,579,583,585,591,596,600,604,607,609,618,619,620,635,638,641,642,652,656,661,664,665,668,669,678,679,680,681,689,690,691,697,698,699,700,709,710,711,712,713,715,736,756,777,778,798,799,819,841,861,862,867 +0403_00556 1,2,10,11,12,19,20,284,285,287,309,333,345,353,375,381,407,421,441,444,453,536,580,583,618,638,680,681,685,689,690,693,697,699,705 +0403_00557 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10,11,12,13,19,20,21,179,180,182,186,187,193,256,257,258,260,284,285,287,309,333,334,342,345,347,353,356,357,367,371,372,375,382,383,385,386,406,407,410,417,421,431,433,435,437,442,444,447,449,471,477,491,494,499,517,521,525,536,542,543,549,553,554,557,565,566,571,574,575,576,579,580,582,583,585,589,590,591,595,596,598,600,604,605,607,609,615,618,619,620,621,624,626,627,633,635,638,640,641,642,643,652,654,656,661,665,667,668,669,672,673,678,679,680,681,685,689,690,691,693,694,697,698,699,700,701,702,705,706,709,710,711,713,715,741,757,778,804,820 +0403_00567 10,11,12,15,19,20,21,284,285,286,287,333,340,342,345,346,347,352,353,366,367,375,381,391,392,406,421,441,444,453,536,541,567,580,582,583,593,614,615,616,638,640,643,660,680,681,683,685,686,689,690,693,697,699,705 +0403_00568 10,11,12,13,19,20,21,144,145,179,180,186,187,193,194,284,285,287,309,333,334,335,336,340,342,345,347,353,367,375,381,407,421,441,444,453,536,572,580,583,618,638,680,681,685,689,690,691,693,697,698,699,700,702,705,709,710,711,712,713,777,778,798,799,819,820,840,861 +0403_00569 10,11,12,13,19,20,21,144,145,179,180,183,186,187,193,284,285,287,309,333,334,335,336,338,340,342,345,347,353,367,375,407,417,421,431,433,435,442,444,447,463,491,525,536,538,554,557,572,580,583,600,618,638,640,641,661,672,679,680,681,682,685,689,690,693,694,697,698,699,700,705,706,709,710,711,712,713,777,778,798,799,819,820,840,841,861,862 +0403_00570 10,11,12,13,15,19,20,34,179,180,186,187,193,194,256,258,260,284,285,286,294,300,309,333,334,341,345,352,354,356,357,371,372,377,378,384,385,386,391,393,394,409,415,417,431,435,438,442,447,450,458,459,460,465,466,471,482,491,496,503,517,521,525,532,533,546,547,550,553,557,565,571,578,579,583,585,586,593,596,600,601,604,608,609,614,619,629,630,634,635,641,644,657,658,661,665,666,669,678,679,680,684,689,697,709,710,711,713,737,738,756,758,759,800,801,819,821,822 +0403_00571 10,11,12,19,20,179,180,256,284,285,287,309,333,334,342,345,347,353,356,357,367,371,372,375,381,382,383,385,406,407,417,421,431,435,441,442,444,447,453,471,491,494,499,517,521,525,536,542,543,549,553,554,557,565,571,574,575,579,580,583,585,591,595,596,598,600,604,605,607,609,615,618,619,620,624,635,638,641,642,652,656,661,665,667,668,669,672,673,678,679,680,681,685,689,690,691,693,694,699,701,702,705,706,709,710,711,715,778 +0403_00572 10,11,12,15,19,20,144,146,147,179,180,256,257,258,284,285,286,287,300,333,334,341,345,346,347,352,353,356,357,358,359,366,367,371,372,373,374,375,377,378,381,385,386,387,388,391,393,394,397,400,401,404,406,417,419,421,431,432,435,436,438,441,442,443,444,446,447,448,450,453,454,465,471,473,483,491,492,496,503,507,517,521,522,524,525,528,529,531,536,539,540,541,546,547,550,553,556,557,565,571,577,578,579,580,583,585,586,593,596,598,600,601,604,608,609,614,615,619,629,634,635,638,641,642,644,656,657,658,661,665,666,669,678,679,680,681,683,684,685,686,689,690,692,693,696,697,698,699,703,704,705,708,709,710,711,713,759,822 +0403_00573 10,11,12,13,15,16,19,20,21,179,183,284,285,286,287,300,333,334,339,340,341,342,345,346,347,352,353,366,367,375,381,391,393,394,406,417,421,431,435,440,441,442,444,447,452,453,491,525,529,536,541,554,557,567,570,574,580,583,593,595,600,612,614,615,616,620,638,639,641,644,646,647,657,660,661,667,672,673,679,680,681,683,684,685,686,689,690,692,693,696,699,703,704,705,708 +0403_00574 10,11,12,13,15,19,20,21,34,144,145,179,180,186,187,193,194,284,285,286,287,294,300,309,333,334,335,336,340,342,345,346,347,350,352,353,354,366,367,369,375,391,393,394,407,409,415,421,440,444,452,458,459,460,466,529,536,541,572,580,583,593,614,618,638,644,646,647,657,680,681,684,685,689,690,691,693,697,698,699,700,702,705,709,710,711,712,713,777,778,798,799,819,820,840,861 +0403_00575 10,11,12,13,19,20,21,144,145,179,180,183,186,187,193,284,285,287,309,333,334,335,336,340,342,345,347,353,367,375,407,417,421,431,433,435,442,444,447,463,491,525,536,538,554,557,572,580,583,600,618,638,641,661,672,679,680,681,685,689,690,693,694,697,698,699,700,705,706,709,710,711,712,713,777,778,798,799,819,820,840,861 +0403_00576 10,11,12,19,179,183,284,285,287,333,334,336,342,345,353,375,417,421,431,433,435,442,444,447,491,525,536,554,557,580,583,600,641,661,672,673,679,680,685,689,709,710,711 +0403_00577 10,11,12,19,20,179,180,256,284,285,287,309,333,334,336,345,353,356,357,371,372,375,381,385,407,417,421,431,435,441,442,444,447,453,471,491,517,521,525,536,553,557,565,571,579,580,583,585,596,598,600,604,609,618,619,635,638,641,642,656,661,665,669,678,679,680,681,685,689,690,693,697,698,699,705,709,710,711,713,714,777 +0403_00578 10,11,12,13,19,20,21,144,145,179,180,183,186,187,193,284,285,287,309,333,334,335,336,338,340,342,345,347,353,367,375,381,406,407,417,421,431,433,435,441,442,444,447,453,463,491,525,536,538,554,557,572,580,583,600,606,615,618,638,640,641,661,672,679,680,681,682,685,689,690,693,694,697,698,699,700,705,706,709,710,711,712,713,777,778,798,799,819,820,840,841,861,862 +0403_00579 10,11,12,13,15,16,17,19,144,145,146,147,149,150,151,158,179,180,186,187,256,257,258,260,284,285,286,287,300,301,333,334,337,341,345,346,352,353,356,357,359,360,366,371,372,375,376,380,385,390,391,392,399,417,419,421,423,431,435,439,440,442,443,444,447,451,452,454,465,471,487,488,491,516,517,518,520,521,523,525,531,536,537,539,540,541,550,553,556,557,565,570,571,577,579,580,583,585,593,596,597,600,604,608,609,612,614,619,629,634,635,641,646,647,657,661,665,669,678,679,680,684,685,689,693,697,698,709,710,711,713,714,756,777,819 +0403_00580 10,11,12,13,19,20,21,144,145,179,180,183,186,187,193,284,285,287,309,333,334,335,336,338,342,345,347,353,367,375,407,417,421,431,433,435,442,444,447,463,491,525,536,538,554,557,572,580,583,600,618,638,640,641,661,672,679,680,681,685,689,690,693,697,698,699,700,705,709,710,711,712,713,777,798,819,840,841,861,862 +0403_00581 10,11,12,19,20,284,285,287,309,333,334,336,345,353,375,381,407,421,441,444,453,536,580,583,618,638,680,681,685,689,690,693,697,699,705,709,710,711 +0403_00582 10,11,12,19,20,179,180,256,284,285,287,309,333,334,342,345,353,356,357,367,371,372,375,382,383,385,406,407,417,431,435,442,447,471,477,491,499,517,521,525,542,543,545,549,553,557,565,566,568,571,574,575,579,583,585,590,591,595,596,600,604,605,607,609,618,619,620,627,631,632,635,638,641,642,652,656,661,663,664,665,667,668,669,678,679,680,681,689,690,700,709,710,711,715,736,762,778,799,825 +0403_00583 1,2,3,10,11,12,19,20,284,285,287,309,333,345,353,375,381,407,421,441,444,453,536,580,583,618,638,680,681,685,689,690,693,697,699,705 +0403_00584 10,11,12,19,20,284,285,287,309,333,345,353,375,381,407,421,441,444,453,536,580,583,618,638,680,681,685,689,690,693,697,699,705 diff --git a/processed_data/0403/0403_fingerprints_pubchem_isomeric_success.tsv b/processed_data/0403/0403_fingerprints_pubchem_isomeric_success.tsv new file mode 100644 index 000000000..9aba9ae68 --- /dev/null +++ b/processed_data/0403/0403_fingerprints_pubchem_isomeric_success.tsv @@ -0,0 +1,585 @@ +id bits.on +0403_00001 10,11,19,20,21,22,23,31,32,33,179,180,284,285,287,309,315,333,340,342,345,347,353,367,408,412,426,457,568,583,638,640,680,681,682,690,691,702,783,804,825 +0403_00002 10,11,19,20,21,22,31,32,144,147,284,285,287,309,315,333,340,342,345,347,353,367,381,406,407,408,412,426,457,564,568,572,583,615,618,638,640,662,663,664,680,681,682,690,691,702 +0403_00003 10,11,19,20,21,284,285,287,309,333,334,336,345,353,381,407,421,441,444,453,536,580,583,618,638,681,682,685,687,688,691,694,695,709,711 +0403_00004 10,11,19,20,21,284,285,287,309,333,334,338,342,345,353,381,407,421,441,444,453,463,536,538,568,580,582,583,618,638,640,643,664,681,682,685,687,688,691,694,695,709,711 +0403_00005 10,11,19,20,21,284,285,287,309,333,334,336,340,342,345,347,353,367,381,407,421,441,444,453,463,536,538,568,572,580,582,583,618,638,640,643,664,681,682,685,687,688,691,694,695,709,711 +0403_00006 10,11,19,20,21,284,285,287,309,333,334,345,353,381,407,417,421,431,435,441,442,444,447,453,491,525,536,554,557,574,580,600,618,620,638,642,661,668,672,673,679,682,687,688 +0403_00007 10,11,19,20,21,284,285,287,309,333,334,345,353,381,407,417,421,431,435,441,442,444,447,453,491,525,536,554,557,574,580,600,618,620,638,642,661,668,672,673,679,682,687,688 +0403_00008 10,11,12,13,15,16,17,19,20,21,22,23,31,32,144,146,147,151,154,158,161,179,181,182,186,188,189,256,257,258,259,260,261,284,285,286,287,300,309,315,333,334,340,341,342,345,346,347,352,353,356,357,358,359,360,366,367,371,372,373,374,376,377,378,379,380,381,385,387,388,389,390,391,392,394,397,398,404,406,407,408,412,417,419,421,426,431,432,435,436,438,439,441,442,443,444,446,447,448,450,451,453,454,457,465,471,473,483,485,486,488,491,492,494,496,500,503,505,507,517,520,521,522,524,525,531,536,539,540,541,546,547,548,549,550,553,554,556,557,561,565,567,568,570,571,572,573,574,575,577,578,579,580,581,583,585,586,593,594,596,597,598,600,601,602,604,608,609,612,613,614,615,618,619,620,622,624,625,629,634,635,637,638,639,640,641,642,655,656,657,658,660,661,663,664,665,666,668,669,672,673,674,675,678,679,681,682,683,684,685,691,692,696,703,709,710 +0403_00009 10,11,19,20,21,22,31,284,285,287,309,315,333,340,342,345,347,353,367,381,407,408,412,421,426,441,444,453,457,463,536,538,568,572,580,582,583,618,638,640,643,664,680,681,682,685,687,690,691,693,694,702,706 +0403_00010 10,11,12,15,16,19,20,21,22,31,32,144,147,179,181,182,256,257,284,285,286,287,300,309,315,333,340,342,345,346,347,352,353,356,359,366,367,371,372,373,374,376,377,379,380,385,388,390,391,392,394,397,398,404,406,407,408,412,417,419,421,426,435,436,439,442,443,446,447,448,450,451,452,454,457,465,473,483,485,488,492,496,503,505,507,517,520,522,524,531,539,540,541,546,547,550,556,561,567,568,572,573,577,583,586,593,594,597,602,613,614,615,618,622,629,637,638,639,640,644,646,647,648,655,657,658,660,663,664,675,681,682,683,684,691,692,703 +0403_00011 10,11,12,15,16,19,20,21,22,31,32,144,147,179,181,182,256,257,284,285,286,287,300,309,315,333,340,342,345,346,347,352,353,356,359,366,367,371,372,373,374,376,377,379,380,385,388,390,391,392,394,397,398,404,406,407,408,412,417,419,421,426,435,436,439,442,443,446,447,448,450,451,452,454,457,465,473,483,485,488,492,496,503,505,507,517,520,522,524,531,539,540,541,546,547,550,556,561,567,568,572,573,577,583,586,593,594,597,602,613,614,615,618,622,629,637,638,639,640,644,646,647,648,655,657,658,660,663,664,675,681,682,683,684,691,692,703 +0403_00012 10,19,20,21,31,284,285,287,309,315,333,340,342,345,347,353,367,381,407,408,412,421,426,441,444,453,457,463,536,538,568,572,582,618,640,643,664 +0403_00013 10,19,20,21,31,284,285,287,309,315,333,342,345,353,381,407,408,412,417,421,426,441,442,444,447,453,457,463,538,554,568,574,664,668,673 +0403_00014 10,19,20,21,31,284,285,287,309,315,333,340,342,345,347,353,367,381,407,408,412,421,426,441,444,453,457,463,536,538,568,572,582,618,640,643,664 +0403_00015 10,11,12,15,16,17,19,20,21,22,31,144,146,147,151,154,179,181,182,256,257,258,259,284,285,286,287,300,309,315,333,340,341,342,345,346,347,352,353,356,358,359,360,366,367,374,376,377,378,379,380,382,385,387,388,389,390,391,392,393,394,397,398,400,401,404,406,407,408,412,417,419,421,426,432,438,439,440,442,443,444,448,450,451,452,454,457,465,473,483,485,486,488,489,492,494,495,496,500,505,507,520,522,524,528,531,536,537,539,541,546,548,550,554,556,561,567,568,570,572,573,581,583,586,593,594,597,602,603,612,613,614,615,618,622,625,629,637,638,639,640,646,648,651,655,657,658,660,663,664,674,675,681,682,683,684,691,692,703 +0403_00016 10,11,19,20,21,22,31,32,284,285,287,309,315,333,340,342,345,347,353,367,407,408,412,421,426,433,444,457,463,536,538,568,572,580,582,583,618,638,640,643,664,681,682,687,691 +0403_00017 10,11,12,15,16,19,20,21,22,31,32,144,147,179,181,182,256,257,284,285,286,287,300,309,315,333,340,342,345,346,347,352,353,356,359,366,367,371,372,373,374,376,377,380,382,385,388,390,391,392,393,394,397,398,400,401,404,406,407,408,412,417,419,421,426,435,436,440,442,443,444,446,447,448,450,451,452,454,457,465,473,483,485,488,489,492,494,496,503,505,507,517,520,522,524,528,531,536,539,540,541,546,547,550,554,556,561,567,568,572,573,577,581,583,586,593,594,597,602,613,614,615,618,622,625,629,637,638,639,640,644,646,647,648,651,655,657,658,660,663,664,673,674,675,681,682,683,684,691,692,703 +0403_00018 10,11,12,15,16,17,19,20,21,22,31,32,144,146,147,151,154,179,181,182,256,257,258,259,284,285,286,287,300,309,315,333,340,341,342,345,346,347,352,353,356,358,359,360,366,367,374,376,377,378,379,380,385,387,388,389,390,391,392,394,397,398,404,406,407,408,412,417,419,426,432,438,439,442,443,448,450,451,454,457,465,473,483,485,486,488,492,496,500,505,507,520,522,524,531,539,541,546,548,550,556,561,567,568,570,572,573,583,586,593,594,597,602,612,613,614,615,618,622,629,637,638,639,640,655,657,658,660,663,664,675,681,682,683,684,691,692,703 +0403_00019 10,11,19,20,21,284,285,287,309,333,340,342,345,347,353,367,381,407,421,441,444,453,463,536,538,568,572,580,582,618,638,640,643,664,682,687,688 +0403_00020 10,11,19,20,21,284,285,287,309,333,340,342,345,347,353,367,381,407,421,441,444,453,463,536,538,568,572,580,582,618,638,640,643,664,682,687,688 +0403_00021 10,11,19,20,21,284,285,287,309,333,340,342,345,347,353,367,381,407,421,441,444,453,463,536,538,568,572,580,582,618,638,640,643,664,682,687,688 +0403_00022 10,11,12,15,16,19,20,21,22,23,31,32,144,147,179,181,182,186,189,256,257,284,285,286,287,300,309,315,333,340,342,345,346,347,348,352,353,356,359,366,367,368,371,372,373,374,376,377,380,381,382,385,388,390,391,392,393,394,397,398,400,401,404,406,407,408,412,417,419,421,426,435,436,440,441,442,443,444,446,447,448,450,451,452,453,454,457,463,465,473,483,485,488,489,492,494,496,503,505,507,517,520,522,524,528,531,536,538,539,540,541,546,547,550,554,556,561,564,567,568,572,573,577,580,581,582,583,586,593,594,597,602,606,613,614,615,618,622,625,629,637,638,639,640,643,644,646,647,648,651,655,657,658,660,662,663,664,673,674,675,680,681,682,683,684,685,687,690,691,692,693,694,702,703,706 +0403_00023 10,15,19,20,21,31,284,285,286,287,300,309,315,333,339,341,345,346,347,352,353,366,367,381,394,407,408,412,421,426,441,444,453,457,529,536,537,567,582,618,640,643,644 +0403_00024 10,15,19,20,21,31,284,285,286,287,300,309,315,333,339,341,345,346,347,352,353,366,367,381,394,407,408,412,421,426,441,444,453,457,529,536,537,567,582,618,640,643,644 +0403_00025 10,11,19,20,21,22,31,284,285,287,309,315,333,340,342,345,347,353,367,407,408,412,421,426,433,444,457,463,536,538,568,572,580,582,583,618,638,640,643,664,680,681,682,685,687,690,691,694,702 +0403_00026 10,11,19,20,21,22,31,284,285,287,309,315,333,340,342,345,347,353,367,407,408,412,421,426,437,444,449,457,463,536,538,568,572,580,582,583,618,638,640,643,664,680,681,682,685,687,690,691,693,694,702,706 +0403_00027 10,11,19,20,21,284,285,287,309,333,334,338,342,345,353,375,381,407,421,441,444,453,463,536,538,568,580,582,618,638,640,643,664,682,687,688,709 +0403_00028 10,11,19,20,21,284,285,287,309,333,340,342,345,347,353,367,381,407,421,441,444,453,536,572,580,582,583,618,638,640,643,681,685,691,694,695 +0403_00029 10,11,19,20,21,22,31,144,147,284,285,287,309,315,333,340,342,345,347,348,353,367,368,381,406,407,408,412,426,457,564,568,572,583,615,618,638,640,662,663,664,681,682,691 +0403_00030 10,11,19,20,21,284,285,287,309,333,340,342,345,347,353,367,381,407,421,441,444,453,463,536,538,568,572,580,583,618,638,664,681,682,685,687,691,694,695 +0403_00031 10,11,12,15,16,19,20,21,22,31,32,144,147,179,181,182,256,257,284,285,286,287,300,309,315,333,340,342,345,346,347,352,353,356,359,366,367,371,372,373,374,376,377,380,382,385,388,390,391,392,393,394,397,398,400,401,404,406,407,408,412,417,419,421,426,435,436,440,442,443,444,446,447,448,450,451,452,454,457,465,473,483,485,488,489,492,494,496,503,505,507,517,520,522,524,528,531,536,539,540,541,546,547,550,554,556,561,567,568,572,573,577,581,583,586,593,594,597,602,613,614,615,618,622,625,629,637,638,639,640,644,646,647,648,651,655,657,658,660,663,664,673,674,675,681,682,683,684,691,692,703 +0403_00032 10,11,19,20,21,22,284,285,287,309,333,340,342,345,347,353,367,381,407,421,441,444,453,463,536,538,568,572,580,582,583,618,638,640,643,664,680,681,682,685,687,690,691,693,694,702,706 +0403_00033 10,11,19,20,21,22,284,285,287,309,333,340,342,345,347,353,367,381,407,421,441,444,453,463,536,538,568,572,580,582,583,618,638,640,643,664,680,681,682,685,687,690,691,693,694,702,706 +0403_00034 10,11,19,20,21,284,285,287,309,333,342,345,353,381,407,421,433,441,444,453,463,536,538,580,583,618,638,681,685,687,688,691,694,695 +0403_00035 10,11,19,20,21,284,285,287,309,333,334,336,345,353,375,381,407,421,441,444,453,536,582,589,618,640,643 +0403_00036 10,19,20,21,284,285,287,309,333,345,353,381,407,421,441,444,453,536,582,589,618,640,643 +0403_00037 10,11,19,20,21,284,285,287,309,333,345,353,381,407,421,441,444,453,536,580,618,638,682,687,688 +0403_00038 10,11,19,20,21,284,285,287,309,333,345,353,381,407,417,421,435,441,442,444,447,453,517,525,554,574,620,668,672,673 +0403_00039 10,11,19,20,21,284,285,287,309,333,345,353,381,407,417,421,435,441,442,444,447,453,517,525,554,574,620,668,672,673 +0403_00040 10,19,20,284,285,287,309,333,342,345,353,375,381,407,421,433,441,444,453,463,536,538,618 +0403_00041 10,11,19,20,21,284,285,287,309,333,334,338,342,345,353,375,381,407,421,441,444,453,536,580,582,583,618,638,640,643,681,685,691,694,695,709,711 +0403_00042 10,11,15,19,20,21,284,285,286,287,300,309,333,339,341,345,346,352,353,366,375,381,391,393,394,407,421,440,441,444,452,453,529,536,537,541,567,580,581,603,614,618,638,639,644,646,647,657,660,682,687,688 +0403_00043 10,11,19,20,21,284,285,287,309,333,340,342,345,347,353,367,381,407,421,441,444,453,463,536,538,568,572,580,583,618,638,664,680,681,685,690,691,693,694,702,706 +0403_00044 10,11,19,20,21,284,285,287,309,333,345,353,381,407,421,441,444,453,536,580,583,618,638,681,685,691,694,695 +0403_00045 10,11,19,20,21,284,285,287,309,333,334,336,345,353,375,381,407,421,441,444,453,536,580,618,638,682,687,688,709 +0403_00046 10,11,19,20,21,284,285,287,309,333,334,336,345,353,375,381,407,421,441,444,453,536,580,582,589,618,638,640,643,709 +0403_00047 10,11,12,15,16,19,20,21,22,31,32,144,147,179,181,182,256,257,284,285,286,287,300,309,315,333,340,342,345,346,347,352,353,356,359,366,367,371,372,373,374,376,377,380,382,385,388,390,391,392,393,394,397,398,400,401,404,406,407,408,412,417,419,421,426,435,436,440,442,443,444,446,447,448,450,451,452,454,457,465,473,483,485,488,489,492,494,496,503,505,507,517,520,522,524,528,531,536,539,540,541,546,547,550,554,556,561,568,572,573,577,581,583,586,593,594,597,602,613,614,615,618,622,625,629,637,638,639,640,644,646,647,648,651,655,657,658,663,664,673,674,675,681,683,684,691,692,703 +0403_00048 10,19,20,21,285,287,309,333,342,353,381,407,421,433,441,444,453,463,536,538,582,589,618,640,643 +0403_00049 10,11,12,15,16,17,19,20,21,22,31,32,144,146,147,151,154,179,181,182,256,257,258,259,284,285,286,287,300,309,315,333,340,341,342,345,346,347,352,353,356,358,359,360,366,367,374,376,377,378,379,380,382,385,387,388,389,390,391,392,393,394,397,398,400,401,404,406,407,408,412,417,419,421,426,432,438,439,440,442,443,444,448,450,451,452,454,457,465,473,483,485,486,488,489,492,494,495,496,500,505,507,520,522,524,528,531,536,537,539,541,546,548,550,554,556,561,567,568,570,572,573,581,583,586,593,594,597,602,603,612,613,614,615,618,622,625,629,637,638,639,640,648,655,657,658,660,663,664,674,675,681,682,683,684,691,692,703 +0403_00050 10,11,19,20,21,284,285,287,309,333,340,342,345,347,353,367,381,407,421,441,444,453,463,536,538,568,572,580,582,618,638,640,643,664,682,687,688 +0403_00051 10,11,19,20,21,284,285,287,309,333,340,342,345,347,353,367,381,407,421,441,444,453,463,536,538,568,572,580,582,618,638,640,643,664,682,687,688 +0403_00052 10,11,15,16,19,20,21,31,284,285,286,287,300,305,309,315,345,346,352,353,366,375,376,381,391,392,394,407,412,419,421,426,441,444,451,453,457,520,537,541,561,567,597,603,655,660 +0403_00053 10,19,20,21,31,284,285,287,309,315,333,340,342,345,347,353,367,407,408,412,426,457,568,572,618,640,664 +0403_00054 10,11,12,15,16,19,20,21,22,31,32,144,147,179,181,182,256,257,284,285,286,287,300,309,315,333,340,342,345,346,347,352,353,356,359,366,367,371,372,373,374,376,377,379,380,385,388,390,391,392,394,397,398,404,406,407,408,412,417,419,421,426,435,436,439,442,443,446,447,448,450,451,452,454,457,465,473,483,485,488,492,496,503,505,507,517,520,522,524,531,539,540,541,546,547,550,556,561,568,572,573,577,583,586,593,594,597,602,613,614,615,618,622,629,637,638,639,640,644,646,647,648,655,657,658,663,664,675,681,683,684,691,692,703 +0403_00055 10,11,19,20,21,284,285,287,309,333,342,345,353,381,407,421,433,441,444,453,463,536,538,580,583,618,638,680,681,685,690,693,694,695,707 +0403_00056 10,11,19,20,21,284,285,287,309,333,345,353,381,407,421,441,444,453,536,580,583,618,638,680,681,685,690,693 +0403_00057 10,11,19,20,21,284,285,287,309,333,334,336,345,353,375,381,407,421,441,444,453,536,580,583,618,638,681,685,691,694,695,709,710 +0403_00058 10,11,19,20,21,284,285,287,309,333,334,336,345,353,375,381,407,421,441,444,453,536,580,583,618,638,681,685,691,694,695,709,711 +0403_00059 10,11,19,20,21,284,285,287,309,333,345,353,367,375,381,406,407,421,441,444,453,536,580,583,618,638,681,685,691,694,695,701 +0403_00060 10,19,20,34,284,285,287,294,309,333,342,345,350,353,354,369,381,407,414,421,433,441,444,453,463,536,538,618 +0403_00061 10,11,19,20,21,22,31,179,182,284,285,287,309,315,333,340,342,345,347,348,353,367,368,381,406,407,408,412,426,457,564,568,572,583,615,618,638,640,662,663,664,680,681,682,690,691,702 +0403_00062 10,11,19,20,21,22,31,179,182,284,285,287,309,315,333,340,342,345,347,348,353,367,368,381,406,407,408,412,426,457,564,568,572,583,615,618,638,640,662,663,664,680,681,682,690,691,702 +0403_00063 10,19,20,21,31,284,285,287,293,309,315,345,349,353,381,407,412,421,426,441,444,453,457 +0403_00064 10,11,12,15,16,17,19,20,21,22,31,32,144,146,147,151,154,179,181,182,256,257,258,259,284,285,286,287,300,309,315,333,340,341,342,345,346,347,352,353,356,358,359,360,366,367,374,376,377,378,379,380,382,385,387,388,389,390,391,392,393,394,397,398,400,401,404,406,407,408,412,417,419,421,426,432,438,439,440,442,443,444,448,450,451,452,454,457,465,473,483,485,486,488,489,492,494,495,496,500,505,507,520,522,524,528,529,531,536,537,539,541,546,548,550,554,556,561,567,568,570,572,573,581,583,586,593,594,597,602,603,612,613,614,615,618,622,625,629,637,638,639,640,647,648,655,657,658,660,663,664,674,675,681,682,683,684,691,692,703 +0403_00065 10,15,19,20,21,34,284,285,286,287,294,300,309,333,339,341,345,346,350,352,353,354,366,369,381,394,407,409,415,421,441,444,453,458,459,460,466,529,536,537,567,618,644 +0403_00066 10,11,19,20,21,284,285,287,309,333,334,345,353,381,407,417,421,431,441,442,444,447,453,491,536,554,557,574,580,600,618,638,642,668,673,682,687,688 +0403_00067 10,11,19,20,21,284,285,287,309,333,334,345,353,375,381,407,417,421,431,435,441,442,444,447,453,525,536,554,574,600,618,620,668,672,673 +0403_00068 10,11,12,15,16,17,19,20,21,22,31,32,144,146,147,151,154,179,181,182,256,257,258,259,284,285,286,287,300,309,315,333,340,341,342,345,346,347,352,353,356,358,359,360,366,367,374,376,377,378,379,380,382,385,387,388,389,390,391,392,393,394,397,398,400,401,404,406,407,408,412,417,419,421,426,432,438,439,440,442,443,444,448,450,451,452,454,457,465,473,483,485,486,488,489,492,494,495,496,500,505,507,520,522,524,528,531,536,537,539,541,546,548,550,554,556,561,567,568,570,572,573,581,583,586,593,594,597,602,603,612,613,614,615,618,622,625,629,637,638,639,640,648,655,657,658,660,663,664,674,675,681,682,683,684,691,692,703 +0403_00069 10,15,19,20,21,284,285,286,287,300,309,333,339,341,345,346,352,353,366,381,394,407,421,441,444,453,529,536,537,567,582,589,618,640,643 +0403_00070 10,11,19,20,21,284,285,287,309,333,334,345,353,375,381,407,417,421,431,435,441,442,444,447,453,491,525,536,554,557,574,580,600,618,620,638,642,661,668,672,679 +0403_00071 10,11,12,15,16,19,20,21,22,31,144,147,179,181,182,256,257,284,285,286,287,300,309,315,333,340,342,345,346,347,352,353,356,359,366,367,371,372,373,374,376,377,380,382,385,388,390,391,392,393,394,397,398,400,401,404,406,407,408,412,417,419,421,426,435,436,440,442,443,444,446,447,448,450,451,452,454,457,465,473,483,485,488,489,492,494,496,503,505,507,517,520,522,524,528,531,536,539,540,541,546,547,550,554,556,561,567,568,572,573,577,581,583,586,593,594,597,602,613,614,615,618,622,625,629,637,638,639,640,644,646,647,648,651,655,657,658,660,663,664,673,674,675,681,682,683,684,691,692,703 +0403_00072 10,11,12,15,16,17,19,20,21,22,31,32,144,146,147,151,154,179,181,182,256,257,258,259,284,285,286,287,300,309,315,333,340,341,342,345,346,347,352,353,356,358,359,360,366,367,374,376,377,378,379,380,382,385,387,388,389,390,391,392,393,394,397,398,400,401,404,406,407,408,412,417,419,421,426,432,438,439,440,442,443,444,448,450,451,452,454,457,465,473,483,485,486,488,489,492,494,495,496,500,505,507,520,522,524,528,529,531,536,537,539,541,546,548,550,554,556,561,567,568,570,572,573,581,583,586,593,594,597,602,603,612,613,614,615,618,622,625,629,637,638,639,640,647,648,655,657,658,660,663,664,674,675,681,682,683,684,691,692,703 +0403_00073 10,11,15,19,20,21,284,285,286,287,300,309,333,339,341,345,346,352,353,366,375,381,391,393,394,407,421,440,441,444,452,453,529,536,537,541,567,580,583,593,603,614,618,638,644,646,647,657,660,681,683,685,686,691,694,695 +0403_00074 10,11,15,19,20,21,284,285,286,287,300,309,333,339,341,345,346,352,353,366,381,394,407,421,441,444,453,529,536,537,567,580,581,618,638,639,644,682,687,688 +0403_00075 10,11,15,19,20,21,284,285,286,287,300,309,333,339,341,345,346,352,353,366,381,394,407,421,441,444,453,529,536,537,567,580,581,618,638,639,644,682,687,688 +0403_00076 10,11,19,20,284,285,287,333,342,345,353,375,421,433,444,536 +0403_00077 10,11,15,19,20,21,284,285,286,287,300,309,333,339,341,345,346,352,353,366,381,394,407,421,441,444,453,529,536,537,567,580,583,593,618,638,644,681,683,685,686,691,694,695 +0403_00078 10,11,15,19,20,21,22,31,179,182,284,285,286,287,300,309,315,333,339,340,341,342,345,346,347,348,352,353,366,367,368,381,394,406,407,408,412,426,457,529,564,567,568,572,583,593,615,616,618,638,639,640,644,662,663,664,680,681,682,683,684,690,691,692,702,704 +0403_00079 10,11,19,20,21,284,285,287,309,333,340,342,345,347,353,367,381,407,421,433,441,444,453,463,536,538,568,572,580,582,583,618,638,640,643,664,680,681,682,685,687,690,691,693,694,695,702,707 +0403_00080 10,11,15,19,20,21,284,285,286,287,300,309,333,339,341,345,346,352,353,366,381,394,407,421,441,444,453,529,536,537,567,580,583,593,618,638,644,680,681,684,685,690,692,693,696,704,708 +0403_00081 10,11,15,19,20,21,284,285,286,287,300,309,333,339,341,345,346,352,353,366,381,394,407,421,441,444,453,529,536,537,567,580,583,593,618,638,644,680,681,684,685,690,692,693,696,704,708 +0403_00082 10,11,19,20,21,179,182,284,285,287,309,333,340,342,345,347,348,353,367,368,381,406,407,421,441,444,453,463,536,538,564,568,572,580,582,583,606,615,618,638,640,643,662,663,664,680,681,682,685,687,690,691,693,694,702,706 +0403_00083 10,11,15,19,20,21,284,285,286,287,300,309,333,339,341,345,346,352,353,366,375,381,391,393,394,407,421,441,444,453,529,536,537,541,567,580,583,593,603,614,618,638,644,660,681,683,685,686,691,694,695 +0403_00084 10,11,19,20,21,179,182,284,285,287,309,333,340,342,345,347,348,353,367,368,381,406,407,421,441,444,453,463,536,538,564,568,572,580,582,583,606,615,618,638,640,643,662,663,664,680,681,682,685,687,690,691,693,694,702,706 +0403_00085 10,11,15,19,20,284,285,286,287,300,309,333,345,346,352,353,366,381,394,407,421,441,444,453,529,536,580,583,593,618,638,644,681,684,685,692,696 +0403_00086 10,11,15,16,17,19,20,21,284,285,286,287,300,309,345,346,352,353,366,376,381,391,393,394,407,421,441,444,452,453,529,537,541,561,567,603,637,646,647,648,655,660 +0403_00087 10,11,19,20,21,284,285,287,309,333,345,353,381,407,421,441,444,453,536,580,583,618,638,680,681,685,689,690,693,699,705 +0403_00088 10,11,15,19,20,21,179,181,182,256,257,284,285,286,287,309,333,334,341,345,346,352,353,356,357,358,359,366,371,372,373,374,377,381,385,388,391,397,404,407,417,419,421,431,432,435,436,438,441,442,443,444,446,447,448,450,453,454,462,465,471,473,483,491,492,494,495,496,503,507,517,521,522,524,525,531,536,537,539,540,541,546,547,549,550,553,554,556,557,565,567,571,574,575,577,578,579,580,581,583,585,586,593,596,598,600,601,603,604,608,609,614,618,619,620,624,625,629,634,635,638,639,641,642,656,657,658,660,661,665,666,668,669,672,673,674,678,679,680,681,682,684,685,687,688,690,692,693,696,703,709,710,711 +0403_00089 10,11,12,15,16,19,20,21,22,23,31,32,144,147,179,181,182,186,189,256,257,284,285,286,287,300,309,315,333,340,342,345,346,347,348,352,353,356,359,366,367,368,371,372,373,374,376,377,380,381,382,385,388,390,391,392,393,394,397,398,400,401,404,406,407,408,412,417,419,421,426,435,436,440,442,443,444,446,447,448,450,451,452,454,457,465,473,483,485,488,489,492,494,496,503,505,507,517,520,522,524,528,531,536,539,540,541,546,547,550,554,556,561,564,567,568,572,573,577,581,583,586,593,594,597,602,613,614,615,618,622,625,629,637,638,639,640,644,646,647,648,651,655,657,658,660,662,663,664,673,674,675,680,681,682,683,684,690,691,692,702,703 +0403_00090 10,11,19,20,21,284,285,287,309,333,334,336,345,353,375,381,407,421,441,444,453,536,580,583,618,638,680,681,685,690,693,709,710,711 +0403_00091 10,11,12,15,16,19,20,21,22,23,31,32,144,147,179,181,182,186,189,256,257,284,285,286,287,300,309,315,333,340,342,345,346,347,348,352,353,356,359,366,367,368,371,372,373,374,376,377,380,381,382,385,388,390,391,392,393,394,397,398,400,401,404,406,407,408,412,417,419,421,426,435,436,440,442,443,444,446,447,448,450,451,452,454,457,465,473,483,485,488,489,492,494,496,503,505,507,517,520,522,524,528,531,536,539,540,541,546,547,550,554,556,561,564,567,568,572,573,577,581,583,586,593,594,597,602,613,614,615,618,622,625,629,637,638,639,640,644,646,647,648,651,655,657,658,660,662,663,664,673,674,675,680,681,682,683,684,690,691,692,702,703 +0403_00092 10,11,12,15,16,19,20,21,22,23,31,32,144,147,179,181,182,186,189,256,257,284,285,286,287,300,309,315,333,340,342,345,346,347,348,352,353,356,359,366,367,368,371,372,373,374,376,377,380,381,382,385,388,390,391,392,393,394,397,398,400,401,404,406,407,408,412,417,419,421,426,435,436,440,442,443,444,446,447,448,450,451,452,454,457,465,473,483,485,488,489,492,494,496,503,505,507,517,520,522,524,528,531,536,539,540,541,546,547,550,554,556,561,564,567,568,572,573,577,581,583,586,593,594,597,602,613,614,615,618,622,625,629,637,638,639,640,644,646,647,648,651,655,657,658,660,662,663,664,673,674,675,680,681,682,683,684,690,691,692,702,703 +0403_00093 10,15,19,20,31,284,285,286,293,300,309,315,345,346,349,352,366,394,412,426,457,529,644 +0403_00094 10,15,19,20,21,34,284,285,286,287,294,300,309,333,339,341,345,346,350,352,353,354,366,369,381,394,407,409,415,421,441,444,453,458,459,466,529,536,537,567,618,644 +0403_00095 10,11,12,13,15,16,17,19,20,21,22,23,31,32,144,146,147,151,154,158,161,179,181,182,186,188,189,256,257,258,259,260,261,284,285,286,287,300,309,315,333,334,340,341,342,345,346,347,352,353,356,357,358,359,360,366,367,371,372,373,374,376,377,378,379,380,385,387,388,389,390,391,392,394,397,398,404,406,407,408,412,417,419,421,426,431,432,435,436,438,439,440,442,443,444,446,447,448,450,451,452,454,457,465,471,473,483,485,486,488,491,492,494,496,500,503,505,507,517,520,521,522,524,525,531,536,539,540,541,546,547,548,550,553,554,556,557,561,565,567,568,570,571,572,573,577,578,579,580,581,583,585,586,593,594,596,597,598,600,601,602,604,608,609,612,613,614,615,618,619,622,624,625,629,634,635,637,638,639,640,641,655,657,658,660,661,663,664,665,666,669,672,673,674,675,678,679,681,682,683,684,685,691,692,696,703,709,710 +0403_00096 10,11,15,16,19,20,21,179,181,182,256,257,284,285,286,287,300,309,333,334,345,346,352,353,356,357,359,366,371,373,374,376,377,380,381,382,385,388,390,391,393,394,397,400,401,404,407,417,419,421,431,436,440,441,442,443,444,446,447,448,450,451,452,453,454,465,473,483,485,488,489,492,494,496,505,507,520,522,524,528,529,531,536,539,541,546,549,550,554,556,561,573,574,577,581,582,586,589,594,597,602,614,618,622,625,629,637,639,643,646,647,648,651,655,658,668,673,674,675 +0403_00097 10,11,15,16,19,20,21,284,285,286,287,300,309,333,339,341,345,346,352,353,366,376,381,391,394,407,419,421,441,444,451,453,454,488,536,537,567,580,581,618,638,639,682,687,688 +0403_00098 10,15,19,20,21,31,284,285,286,287,300,309,315,345,346,347,352,353,366,367,394,408,412,426,457,529,567,644 +0403_00099 10,11,12,19,20,21,179,180,256,284,285,287,309,333,334,345,353,356,357,371,372,381,385,407,417,421,431,435,441,442,444,447,453,471,491,494,517,521,525,536,549,553,554,557,565,571,574,575,579,580,583,585,596,598,600,604,609,618,619,620,624,635,638,641,642,656,661,665,668,669,672,673,678,679,680,681,682,685,687,688,689,690,693,697,699,705,709,710,711,713,756,819 +0403_00100 10,11,12,15,16,17,19,20,21,22,31,32,144,146,147,151,154,179,181,182,256,257,258,259,284,285,286,287,300,309,315,333,340,341,342,345,346,347,352,353,356,358,359,360,366,367,374,376,377,378,379,380,385,387,388,389,390,391,392,394,397,398,404,406,407,408,412,417,419,426,432,438,439,442,443,448,450,451,454,457,465,473,483,485,486,488,492,496,500,505,507,520,522,524,531,539,541,546,548,550,556,561,567,568,570,572,573,583,586,593,594,597,602,612,613,614,615,618,622,629,637,638,639,640,655,657,658,660,663,664,675,681,682,683,684,691,692,703 +0403_00101 10,19,20,21,284,285,287,309,333,340,342,345,347,353,367,381,407,421,441,444,453,463,536,538,568,572,582,618,640,643,664 +0403_00102 10,11,12,15,16,17,19,20,21,22,31,32,144,146,147,151,154,179,181,182,256,257,258,259,284,285,286,287,300,309,315,333,340,341,342,345,346,347,352,353,356,358,359,360,366,367,374,376,377,378,379,380,382,385,387,388,389,390,391,392,393,394,397,398,400,401,404,406,407,408,412,417,419,421,426,432,438,439,440,442,443,444,448,450,451,452,454,457,465,473,483,485,486,488,489,492,494,495,496,500,505,507,520,522,524,528,531,536,537,539,541,546,548,550,554,556,561,568,570,572,573,581,583,586,593,594,597,602,603,612,613,614,615,618,622,625,629,637,638,639,640,648,655,657,658,663,664,674,675,681,683,684,691,692,703 +0403_00103 10,11,19,20,21,284,285,287,309,333,340,342,345,347,353,367,381,407,421,441,444,453,463,536,538,568,572,580,582,583,618,638,640,643,664,680,681,682,685,687,690,691,693,694,702,706 +0403_00104 10,11,12,15,16,19,20,21,31,144,147,179,181,182,256,257,284,285,286,287,300,309,315,333,340,342,345,346,347,352,353,356,359,366,367,371,372,373,374,376,377,379,380,385,388,390,391,392,394,397,398,404,406,407,408,412,417,419,421,426,435,436,439,442,443,446,447,448,450,451,452,454,457,465,473,483,485,488,492,496,503,505,507,517,520,522,524,531,539,540,541,546,547,550,556,561,568,572,573,577,583,586,593,594,597,602,613,614,615,618,622,629,637,638,639,640,644,646,647,648,655,657,658,663,664,675,681,683,684,691,692,703 +0403_00105 10,11,15,19,20,21,22,34,179,182,284,285,286,287,300,309,333,339,340,341,342,345,346,347,348,352,353,366,367,368,381,394,406,407,409,459,460,529,564,567,568,572,583,593,615,616,618,638,639,640,644,662,663,664,680,681,682,683,684,690,691,692,702,704 +0403_00106 10,11,19,20,21,179,180,256,284,285,287,309,333,334,342,345,353,356,357,371,372,381,382,383,385,407,417,421,431,435,441,442,444,447,453,471,491,494,499,521,525,536,542,543,545,549,553,554,557,565,568,571,574,575,576,579,580,583,585,591,596,598,600,604,607,609,618,619,620,624,632,635,638,640,641,642,652,654,656,661,664,665,668,669,672,673,678,679,680,681,682,685,687,689,690,691,693,694,699,700,702,705,706,709,710,711,715,736,741,762,778,799,804,825 +0403_00107 10,11,12,13,15,16,17,19,20,21,22,23,31,32,144,146,147,151,154,179,181,182,186,189,256,257,258,259,284,285,286,287,300,309,315,333,340,341,342,345,346,347,348,352,353,356,358,359,360,366,367,368,374,376,377,378,379,380,381,382,385,387,388,389,390,391,392,393,394,397,398,400,401,404,406,407,408,412,417,419,421,426,432,438,439,440,442,443,444,448,450,451,452,454,457,465,473,483,485,486,488,489,492,494,495,496,500,505,507,520,522,524,528,531,536,537,539,541,546,548,550,554,556,561,564,567,568,570,572,573,581,583,586,593,594,597,602,603,612,613,614,615,618,622,625,629,637,638,639,640,648,655,657,658,660,662,663,664,674,675,680,681,682,683,684,690,691,692,702,703 +0403_00108 10,11,15,16,19,20,21,284,285,286,287,300,309,333,339,341,345,346,352,353,366,381,394,407,421,441,444,453,529,536,537,567,580,583,593,618,638,644,680,681,684,685,689,690,693,699,705 +0403_00109 10,19,20,21,34,284,285,287,294,309,345,347,350,353,354,367,369,407,409,415,458,459,460,466,572 +0403_00110 10,11,19,20,21,179,183,284,285,287,309,333,334,340,342,345,347,353,367,381,407,417,421,431,435,441,442,444,447,453,491,525,536,554,557,568,572,574,580,583,600,618,620,638,640,641,642,661,664,668,672,673,679,680,681,682,685,687,689,690,691,693,694,699,702,705,706 +0403_00111 10,11,12,15,16,17,19,20,21,22,31,144,146,147,151,154,256,257,284,285,286,287,300,309,315,333,340,341,342,345,346,347,352,353,356,358,359,366,367,374,376,377,379,380,388,390,391,392,394,397,398,404,406,407,408,412,417,419,421,426,432,438,439,440,442,443,444,448,450,451,452,454,457,465,473,483,485,486,488,492,494,495,496,500,505,507,520,522,524,536,537,539,541,546,548,550,554,561,567,568,570,572,573,581,583,586,593,594,597,603,612,613,614,615,618,625,637,638,639,640,655,657,658,660,663,664,674,675,681,682,683,684,691,692,703 +0403_00112 10,11,19,20,21,179,180,284,285,287,309,333,334,338,340,342,345,347,353,367,381,407,421,441,444,453,463,536,538,568,572,580,583,618,638,640,664,680,681,682,685,687,689,690,691,693,694,699,700,702,705,706,709,710,711,778,783,799,804,825 +0403_00113 10,11,19,20,21,144,147,284,285,287,309,333,340,342,345,347,353,367,381,406,407,421,437,441,444,449,453,463,536,538,568,572,580,582,583,615,618,638,640,643,663,664,680,681,682,685,687,690,691,693,694,702,706 +0403_00114 10,11,19,20,21,144,150,284,285,287,309,333,340,342,345,347,353,367,381,406,407,417,421,441,442,444,453,463,491,499,525,538,554,557,568,572,574,595,615,618,620,638,640,641,642,661,663,664,667,672,679,682 +0403_00115 10,11,12,15,16,17,19,20,21,22,31,144,146,147,151,154,179,181,182,256,257,258,259,284,285,286,287,300,309,315,333,340,341,342,345,346,347,352,353,356,358,359,360,366,367,374,376,377,378,379,380,382,385,387,388,389,390,391,392,393,394,397,398,400,401,404,406,407,408,412,417,419,421,426,432,438,439,440,442,443,444,448,450,451,452,454,457,465,473,483,485,486,488,489,492,494,495,496,500,505,507,520,522,524,528,529,531,536,537,539,541,546,548,550,554,556,561,567,568,570,572,573,581,583,586,593,594,597,602,603,612,613,614,615,618,622,625,629,637,638,639,640,647,648,655,657,658,660,663,664,674,675,681,682,683,684,691,692,703 +0403_00116 10,15,19,20,284,285,286,287,300,309,345,346,352,353,366,375,381,391,393,394,407,421,441,444,453,529,537,541,567,603,660 +0403_00117 10,15,19,20,284,285,286,287,300,309,333,339,341,345,346,352,353,366,375,381,394,407,421,441,444,453,529,536,537,567,618,644 +0403_00118 10,15,19,20,284,285,286,287,300,309,333,339,341,345,346,352,353,366,375,381,394,407,421,441,444,453,529,536,537,567,618,644 +0403_00119 10,11,15,16,19,20,21,34,284,285,286,287,294,300,309,333,339,341,345,346,350,352,353,354,366,369,381,394,407,413,421,441,444,453,508,529,536,537,567,580,587,618,638,644,659 +0403_00120 10,11,19,20,21,284,285,287,309,333,340,342,345,347,353,367,381,407,421,441,444,453,463,536,538,568,572,580,618,638,640,664,682,687 +0403_00121 10,19,20,284,285,287,309,333,340,342,345,347,353,367,375,381,407,421,441,444,453,463,536,538,568,572,618,664 +0403_00122 10,19,20,284,285,287,309,333,340,342,345,347,353,367,375,381,407,421,441,444,453,463,536,538,568,572,618,664 +0403_00123 10,11,12,15,16,17,19,20,21,22,31,144,146,147,151,154,179,181,182,256,257,258,259,284,285,286,287,300,309,315,333,340,341,342,345,346,347,352,353,356,358,359,360,366,367,374,376,377,378,379,380,382,385,387,388,389,390,391,392,393,394,397,398,400,401,404,406,407,408,412,417,419,421,426,432,438,439,440,442,443,444,448,450,451,452,454,457,465,473,483,485,486,488,489,492,494,495,496,500,505,507,520,522,524,528,531,536,537,539,541,546,548,550,554,556,561,567,568,570,572,573,581,583,586,593,594,597,602,603,612,613,614,615,618,622,625,629,637,638,639,640,648,655,657,658,660,663,664,674,675,681,682,683,684,691,692,703 +0403_00124 10,11,15,19,20,21,34,284,285,286,287,294,300,309,333,339,341,345,346,350,352,353,354,366,369,381,394,407,413,421,441,444,453,508,529,536,537,567,587,618,644,659 +0403_00125 10,11,12,13,15,16,19,20,21,22,23,31,32,144,147,179,181,182,186,189,256,257,284,285,286,287,300,309,315,333,339,340,341,342,345,346,347,348,352,353,356,359,366,367,368,371,372,373,374,375,376,377,380,381,382,385,388,390,391,392,393,394,397,398,400,401,404,406,407,408,412,417,419,421,426,435,436,440,442,443,444,446,447,448,450,451,452,454,457,465,473,483,485,488,489,492,494,496,503,505,507,517,520,522,524,528,529,531,536,539,540,541,546,547,550,554,556,561,564,567,568,572,573,577,581,583,586,593,594,597,602,613,614,615,616,618,622,625,629,637,638,639,640,644,646,647,648,651,655,657,658,660,662,663,664,673,674,675,680,681,682,683,684,690,691,692,702,703,704 +0403_00126 10,11,12,13,15,16,19,20,21,22,23,31,32,144,147,179,181,182,186,189,256,257,284,285,286,287,300,309,315,333,339,340,341,342,345,346,347,348,352,353,356,359,366,367,368,371,372,373,374,375,376,377,380,381,382,385,388,390,391,392,393,394,397,398,400,401,404,406,407,408,412,417,419,421,426,435,436,440,442,443,444,446,447,448,450,451,452,454,457,465,473,483,485,488,489,492,494,496,503,505,507,517,520,522,524,528,529,531,536,539,540,541,546,547,550,554,556,561,564,567,568,572,573,577,581,583,586,593,594,597,602,613,614,615,616,618,622,625,629,637,638,639,640,644,646,647,648,651,655,657,658,660,662,663,664,673,674,675,680,681,682,683,684,690,691,692,702,703,704 +0403_00127 10,11,15,16,19,20,284,285,286,287,300,309,333,345,346,352,353,366,376,381,391,393,394,407,421,441,444,452,453,529,536,541,561,581,614,618,639,644,646,647,655 +0403_00128 10,11,15,16,19,20,284,285,286,287,300,309,333,339,341,345,346,352,353,366,381,394,407,421,440,441,444,452,453,529,536,537,567,580,581,593,594,618,638,644,683,686,687,688 +0403_00129 10,11,15,16,19,20,284,285,286,287,300,309,345,346,352,353,366,381,391,393,394,407,421,440,441,444,452,453,529,537,541,567,570,603,612,644,646,647,657,660 +0403_00130 10,11,15,19,20,21,284,285,286,287,300,309,333,339,340,341,342,345,346,347,352,353,366,367,381,394,407,421,441,444,453,529,536,537,567,568,572,580,582,583,593,618,638,639,640,643,644,664,680,681,682,683,684,685,687,690,691,692,693,694,702,704,706 +0403_00131 10,15,19,20,34,284,285,286,294,300,309,345,346,350,352,354,366,369,394,409,415,458,459,460,466,529,644 +0403_00132 10,15,19,20,284,285,286,287,300,309,333,339,341,345,346,347,352,353,366,367,381,394,407,421,441,444,453,529,536,537,567,572,582,618,640,643,644 +0403_00133 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10,11,12,13,15,16,17,19,20,21,22,23,31,32,144,146,147,151,154,179,181,182,186,189,256,257,258,259,284,285,286,287,300,309,315,333,340,341,342,345,346,347,348,352,353,356,358,359,360,366,367,368,374,376,377,378,379,380,381,382,385,387,388,389,390,391,392,393,394,397,398,400,401,404,406,407,408,412,417,419,421,426,432,438,439,440,442,443,444,448,450,451,452,454,457,465,473,483,485,486,488,489,492,494,495,496,500,505,507,520,522,524,528,531,536,537,539,541,546,548,550,554,556,561,564,567,568,570,572,573,581,583,586,593,594,597,602,603,612,613,614,615,618,622,625,629,637,638,639,640,648,655,657,658,660,662,663,664,674,675,680,681,682,683,684,690,691,692,702,703 +0403_00188 10,11,19,20,21,179,180,284,285,287,309,333,340,342,345,347,353,367,407,568,572,583,618,638,640,664,680,681,682,690,691,702,783,804,825 +0403_00189 10,11,19,20,21,179,182,284,285,287,309,333,340,342,345,347,348,353,367,368,381,406,407,564,568,572,583,615,618,638,640,662,663,664,680,681,682,690,691,702 +0403_00190 10,11,19,20,21,179,182,284,285,287,309,333,340,342,345,347,348,353,367,368,381,406,407,564,568,572,583,615,618,638,640,662,663,664,680,681,682,690,691,702 +0403_00191 10,11,19,20,21,284,285,287,309,333,340,342,345,347,353,367,407,421,433,444,463,536,538,568,572,580,582,583,618,638,640,643,664,680,681,682,685,687,690,691,694,702 +0403_00192 10,11,19,20,21,179,182,284,285,287,309,333,340,342,345,347,348,353,367,368,381,406,407,564,568,572,583,615,618,638,640,662,663,664,680,681,682,690,691,702 +0403_00193 10,11,19,20,21,179,182,284,285,287,309,333,340,342,345,347,348,353,367,368,381,406,407,564,568,572,583,615,618,638,640,662,663,664,680,681,682,690,691,702 +0403_00194 10,11,19,20,21,179,182,284,285,287,309,333,340,342,345,347,353,367,381,406,407,564,568,572,583,615,618,638,640,662,663,664,680,681,682,690,691,702 +0403_00195 10,11,19,20,21,179,182,284,285,287,309,333,340,342,345,347,353,367,381,406,407,564,568,572,583,615,618,638,640,662,663,664,680,681,682,690,691,702 +0403_00196 10,11,19,20,21,179,182,284,285,287,309,333,340,342,345,347,348,353,367,368,381,406,407,564,568,572,583,615,618,638,640,662,663,664,680,681,682,690,691,702 +0403_00197 10,11,19,20,21,179,182,284,285,287,309,333,340,342,345,347,353,367,381,406,407,564,568,572,583,615,618,638,640,662,663,664,680,681,682,690,691,702 +0403_00198 10,11,19,20,21,179,182,284,285,287,309,333,340,342,345,347,353,367,381,406,407,564,568,572,583,615,618,638,640,662,663,664,680,681,682,690,691,702 +0403_00199 10,11,19,20,21,179,182,284,285,287,309,333,340,342,345,347,348,353,367,368,381,406,407,564,568,572,583,615,618,638,640,662,663,664,680,681,682,690,691,702 +0403_00200 10,11,15,19,20,284,285,286,287,345,346,352,353,366,375,381,391,392,421,441,444,453,537,541,567,603,660 +0403_00201 10,11,12,15,16,17,19,20,21,22,31,32,144,146,147,151,154,179,181,182,256,257,258,259,284,285,286,287,300,309,315,333,340,341,342,345,346,347,352,353,356,358,359,360,366,367,374,376,377,378,379,380,385,387,388,389,390,391,392,394,397,398,404,406,407,408,412,417,419,426,432,438,439,442,443,448,450,451,454,457,465,473,483,485,486,488,492,496,500,505,507,520,522,524,531,539,541,546,548,550,556,561,567,568,570,572,573,583,586,593,594,597,602,612,613,614,615,618,622,629,637,638,639,640,655,657,658,660,663,664,675,681,682,683,684,691,692,703 +0403_00202 10,11,15,19,20,284,285,286,287,300,309,345,346,352,353,366,375,381,391,393,394,407,421,440,441,444,452,453,529,537,541,567,603,644,646,647,657,660 +0403_00203 10,11,15,16,19,20,21,179,181,182,284,285,286,287,300,309,333,339,341,345,346,352,353,366,376,381,391,393,394,407,421,440,441,444,452,453,529,536,537,541,561,567,580,581,593,594,603,614,618,637,638,644,646,647,648,651,655,660,683,686,687,688 +0403_00204 10,11,15,19,20,144,146,147,284,285,286,287,300,309,333,339,341,345,346,352,353,366,381,391,393,394,407,421,440,441,444,452,453,529,536,537,541,567,580,583,593,603,614,618,638,644,646,647,657,660,681,684,685,686,692,694,695,696 +0403_00205 10,11,15,19,20,144,146,147,284,285,286,287,300,309,333,339,341,345,346,352,353,366,381,391,393,394,407,421,440,441,444,452,453,529,536,537,541,567,580,583,593,603,614,618,638,644,646,647,657,660,681,684,685,686,692,694,695,696 +0403_00206 10,11,15,19,20,144,146,147,284,285,286,287,300,309,333,339,341,345,346,352,353,366,381,391,393,394,407,421,440,441,444,452,453,529,536,537,541,567,580,583,593,603,614,618,638,644,646,647,657,660,681,684,685,686,692,694,695,696 +0403_00207 10,11,19,20,21,179,182,284,285,287,309,333,340,342,345,347,348,353,367,368,381,406,407,564,568,572,583,615,618,638,640,662,663,664,681,682,691 +0403_00208 10,11,19,20,21,144,147,284,285,287,309,333,340,342,345,347,348,353,367,368,381,406,407,564,568,572,583,615,618,638,640,662,663,664,681,682,691 +0403_00209 10,11,19,20,21,179,182,284,285,287,309,333,340,342,345,347,348,353,367,368,381,406,407,564,568,572,583,615,618,638,640,662,663,664,681,682,691 +0403_00210 10,11,19,20,21,284,285,287,309,333,340,342,345,347,353,367,407,568,572,618,638,640,664,682 +0403_00211 10,11,19,20,21,284,285,287,309,333,340,342,345,347,353,367,407,568,572,618,638,640,664,682 +0403_00212 10,11,19,20,21,179,182,284,285,287,309,333,340,342,345,347,348,353,367,368,381,406,407,564,568,572,583,615,618,638,640,662,663,664,681,682,691 +0403_00213 10,11,19,20,21,179,182,284,285,287,309,333,340,342,345,347,348,353,367,368,381,406,407,564,568,572,583,615,618,638,640,662,663,664,681,682,691 +0403_00214 10,11,19,20,21,179,182,284,285,287,309,333,340,342,345,347,348,353,367,368,381,406,407,564,568,572,583,615,618,638,640,662,663,664,681,682,691 +0403_00215 10,11,15,19,20,179,180,256,284,285,286,287,300,309,333,334,341,342,345,352,353,356,357,371,372,377,378,381,382,383,385,394,407,417,421,431,435,438,441,442,444,447,450,453,465,471,491,494,499,503,517,521,525,536,542,543,544,546,547,549,550,553,554,557,565,567,571,574,575,579,580,583,585,588,591,593,596,598,600,601,604,607,608,609,618,619,620,624,634,635,638,641,642,644,652,656,661,665,666,668,669,672,673,678,679,680,681,683,684,685,686,689,690,691,693,694,699,702,705,706,709,710,711,715,738,764,778,801,827 +0403_00216 10,11,15,19,20,179,180,256,284,285,286,287,300,309,333,334,341,342,345,352,353,356,357,371,372,377,378,381,382,383,385,394,407,417,421,431,435,438,441,442,444,447,450,453,465,471,491,494,499,503,521,525,536,542,543,546,547,549,550,553,554,557,565,571,574,575,579,580,583,585,591,593,596,598,600,601,604,607,608,609,618,619,620,624,634,635,638,639,641,642,644,652,653,656,661,665,666,668,669,672,673,678,679,680,681,682,683,684,685,686,687,689,690,692,693,699,700,704,705,709,710,711,736,738,743,799,801,806 +0403_00217 10,11,15,16,19,20,284,285,286,287,300,309,333,339,341,345,346,352,353,366,381,394,407,421,441,444,453,529,536,537,567,580,583,593,618,638,644,680,681,684,685,690,693 +0403_00218 10,11,12,15,19,20,179,180,256,284,285,286,287,300,309,333,334,339,341,342,345,346,352,353,356,357,366,371,372,381,382,383,385,394,407,417,421,431,435,441,442,444,447,453,465,471,491,499,517,521,525,529,536,537,542,543,549,550,553,557,565,567,571,574,575,579,580,583,585,591,593,596,598,600,604,607,608,609,618,619,620,634,635,638,641,642,652,656,661,665,668,669,678,679,680,681,684,685,689,690,692,693,697,699,704,705,709,710,711,715,778 +0403_00219 10,11,19,20,21,34,179,180,256,284,285,287,309,333,334,342,345,353,356,357,371,372,381,382,383,385,407,409,417,421,431,435,441,442,444,447,453,459,460,471,491,494,499,517,521,525,536,542,543,549,553,554,557,565,571,574,575,579,580,583,585,596,598,600,604,607,609,618,619,620,624,635,638,641,642,652,656,661,665,668,669,672,673,678,679,680,681,685,689,690,691,693,694,699,702,705,706,709,710,711,715,778 +0403_00220 10,11,19,20,21,34,179,180,256,284,285,287,309,333,334,342,345,353,356,357,371,372,381,382,383,385,407,409,417,421,431,435,441,442,444,447,453,459,460,471,491,494,499,517,521,525,536,542,543,549,553,554,557,565,571,574,575,579,580,583,585,596,598,600,604,607,609,618,619,620,624,635,638,641,642,652,656,661,665,668,669,672,673,678,679,680,681,682,685,687,689,690,693,699,700,705,709,710,711,736,799 +0403_00221 10,11,19,20,284,285,287,309,333,340,342,345,347,353,367,375,381,407,421,441,444,453,536,572,580,582,618,638,640,643 +0403_00222 10,11,19,20,284,285,287,309,333,340,342,345,347,353,367,375,381,407,421,441,444,453,536,572,580,582,618,638,640,643 +0403_00223 10,11,19,20,284,285,287,309,333,340,342,345,347,353,367,375,381,407,421,441,444,453,463,536,538,568,572,580,618,638,664 +0403_00224 10,11,19,20,284,285,287,309,333,334,336,345,347,353,367,375,381,407,421,441,444,453,536,572,582,618,640,643 +0403_00225 10,11,19,20,21,144,147,284,285,287,309,333,340,342,345,347,353,367,381,406,407,421,441,444,453,463,536,538,568,572,580,582,583,615,618,638,640,643,663,664,680,681,682,685,687,690,691,693,694,702,706 +0403_00226 10,11,12,15,19,20,21,179,182,284,285,286,287,300,309,333,339,340,341,342,345,346,347,348,352,353,366,367,368,375,381,391,393,394,406,407,421,440,444,452,529,541,564,567,568,572,583,593,614,615,616,618,638,639,640,644,646,647,657,660,662,663,664,680,681,682,683,684,690,691,692,702,703,704 +0403_00227 10,15,19,20,284,285,286,287,300,309,333,345,346,352,353,366,381,394,407,421,441,444,453,529,536,581,618,639,644 +0403_00228 10,11,12,15,19,20,179,180,284,285,286,287,300,309,333,334,336,345,346,352,353,366,381,394,407,421,441,444,453,529,536,580,583,593,618,638,644,680,681,684,685,689,690,693,699,700,705,709,710,711,777 +0403_00229 10,15,16,19,20,284,285,286,287,300,309,333,339,341,345,346,352,353,366,381,394,407,421,441,444,453,529,536,537,567,570,581,618,639,644 +0403_00230 10,11,15,19,20,179,181,182,256,257,284,285,286,287,300,309,333,334,345,346,352,353,356,357,359,366,371,372,373,374,377,381,382,385,388,391,393,394,397,400,401,404,407,417,419,421,431,435,436,440,441,442,443,444,446,447,448,450,452,453,454,465,471,473,483,491,492,494,496,503,507,517,521,522,524,525,528,529,531,536,539,540,541,546,547,549,550,553,554,556,557,565,571,574,575,577,578,579,580,581,583,585,586,593,596,598,600,601,604,608,609,614,618,619,620,624,625,629,634,635,638,639,641,642,644,646,647,656,657,658,661,665,666,668,669,672,673,674,678,679,681,684,685,692,694,695,696,703,709,710 +0403_00231 10,11,15,16,19,20,144,146,147,256,257,284,285,286,287,300,309,333,339,341,345,346,352,353,356,358,359,366,371,373,374,376,377,380,381,388,390,391,393,394,397,400,401,404,407,417,419,421,432,436,438,441,442,443,444,446,447,448,450,451,453,454,473,483,485,486,488,489,491,492,496,500,503,505,507,520,522,524,528,529,536,537,539,540,541,546,547,548,557,561,567,570,571,573,580,583,586,593,594,596,597,600,608,609,612,614,618,637,638,641,644,655,658,666,675,681,683,684,685,686,692,696,703 +0403_00232 10,11,19,20,21,179,180,256,284,285,287,309,333,334,342,345,353,356,357,371,372,381,382,383,385,407,417,421,431,435,441,442,444,447,453,471,491,494,499,517,521,525,536,542,543,545,549,553,554,557,565,568,571,574,575,579,580,583,585,591,596,598,600,604,607,609,618,619,620,624,632,635,638,641,642,652,656,661,664,665,668,669,672,673,678,679,680,681,682,685,687,689,690,691,693,694,699,700,702,705,706,709,710,711,715,736,762,778,799,825 +0403_00233 10,11,19,20,21,179,180,256,284,285,287,309,333,334,342,345,353,356,357,371,372,381,382,383,385,407,417,421,431,435,441,442,444,447,453,471,491,494,499,521,525,536,542,543,549,553,554,557,565,571,574,575,576,579,580,583,585,591,596,598,600,604,607,609,618,619,620,624,635,638,640,641,642,652,654,656,661,665,668,669,672,673,678,679,680,681,682,685,687,689,690,691,693,699,700,702,705,709,710,711,736,741,799,804 +0403_00234 10,11,15,16,19,20,21,179,181,182,256,257,284,285,286,287,300,309,333,341,345,352,353,356,358,359,371,372,376,377,380,381,382,385,388,390,391,393,394,397,400,401,404,407,417,419,421,432,435,438,440,441,442,443,444,447,450,451,452,453,454,462,465,473,483,485,488,489,491,494,495,496,503,505,507,520,524,525,528,531,536,537,539,540,546,547,549,550,554,556,557,561,567,571,573,574,575,580,581,586,593,594,597,598,601,602,603,614,618,620,622,624,625,629,634,637,638,642,644,646,648,651,655,656,658,660,666,668,672,673,674,675,683,686,687,688 +0403_00235 10,11,15,16,19,20,144,146,147,256,257,284,285,286,287,300,309,333,341,345,346,352,353,356,358,359,366,371,373,374,376,377,380,381,388,390,391,393,394,397,400,401,404,407,417,419,421,432,436,438,441,442,443,444,446,447,448,450,451,453,454,473,483,485,486,488,489,491,492,496,500,503,505,507,520,522,524,528,529,536,539,540,541,546,547,548,557,561,570,571,573,580,581,586,593,597,598,600,612,614,618,637,638,639,642,644,655,656,658,666,675,683,686 +0403_00236 10,11,15,16,19,20,284,285,286,287,300,309,333,339,341,345,346,352,353,366,376,381,391,393,394,407,421,441,444,452,453,529,536,537,541,561,567,580,583,593,614,618,638,644,646,647,655,680,681,684,685,690,693 +0403_00237 10,11,19,20,21,144,147,179,182,284,285,287,309,333,340,342,345,347,348,353,367,368,381,406,407,564,568,572,583,611,615,618,638,640,662,663,664,680,681,682,690,691,701,702 +0403_00238 10,11,15,16,19,20,284,285,286,287,300,309,345,346,352,353,366,375,376,381,391,392,394,407,419,421,441,444,451,453,489,520,537,541,561,567,597,603,655,660 +0403_00239 10,11,12,13,15,16,17,19,20,21,179,180,181,182,186,188,189,193,256,257,258,259,260,284,285,286,287,300,309,333,334,339,341,345,346,352,353,356,357,358,359,360,366,371,372,373,374,376,377,378,379,380,381,382,385,387,388,389,390,391,393,394,397,400,401,404,407,417,419,421,431,432,435,436,438,439,440,441,442,443,444,446,447,448,450,451,452,453,454,465,471,473,483,485,486,488,489,491,492,494,495,496,500,503,505,507,517,520,521,522,524,525,528,529,531,536,537,539,540,541,546,547,548,550,553,554,556,557,561,565,567,570,571,573,578,579,580,581,583,585,586,593,594,596,597,598,600,601,602,603,604,608,609,612,614,618,619,622,624,625,629,634,635,637,638,641,644,646,647,648,655,657,658,660,661,665,666,669,672,673,674,675,678,679,680,681,683,684,685,686,689,691,693,694,695,696,705,708,709,710,711,717,780 +0403_00240 10,11,15,16,19,20,21,284,285,286,287,300,309,333,339,341,345,346,352,353,366,375,381,391,393,394,407,421,440,441,444,452,453,529,536,537,541,567,580,583,593,603,614,618,638,644,646,647,657,660,681,684,685,686,692,694,695,696 +0403_00241 10,11,19,20,21,179,180,256,284,285,287,309,333,334,342,345,353,356,357,371,372,381,382,383,385,407,417,421,431,435,441,442,444,447,453,471,491,494,499,517,521,525,536,542,543,545,549,553,554,557,565,568,571,574,575,576,579,580,582,583,585,591,596,598,604,607,609,618,619,620,624,626,632,635,638,640,641,642,643,652,654,656,661,664,665,668,669,672,673,678,679,680,681,682,685,687,689,690,691,693,694,699,700,702,705,706,709,710,711,715,736,741,757,762,778,799,804,820,825 +0403_00242 10,11,12,15,19,20,21,284,285,286,287,333,340,342,345,346,347,352,353,366,367,375,381,391,392,406,421,441,444,453,536,541,567,580,582,593,614,615,616,638,640,643,660,683,686 +0403_00243 10,11,15,19,20,179,181,182,256,257,284,285,286,287,333,334,345,346,352,353,356,357,359,366,371,372,373,374,375,377,381,385,388,391,392,397,398,404,417,419,421,431,435,436,441,442,443,444,446,447,448,450,453,454,465,471,473,483,491,492,494,496,503,507,517,521,522,524,525,531,536,539,540,541,546,547,549,550,553,554,556,557,565,571,574,575,577,578,579,580,581,583,585,586,593,596,598,600,601,604,608,609,614,619,620,624,625,629,634,635,638,639,641,642,656,657,658,661,665,666,669,672,673,674,678,679,681,684,685,692,696,703,709,710 +0403_00244 10,11,15,19,20,179,180,256,284,285,286,287,300,309,333,334,341,345,352,353,356,357,371,372,377,378,381,385,394,407,417,421,431,435,438,441,442,444,447,450,453,465,471,491,494,503,517,521,525,536,546,547,549,550,553,554,557,565,571,574,575,579,580,583,585,593,596,598,600,601,604,608,609,618,619,620,624,634,635,638,641,642,644,656,661,665,666,668,669,672,673,678,679,680,681,684,685,689,690,692,693,696,699,704,705,708,709,710,711,717,780 +0403_00245 10,11,12,15,16,17,19,20,144,146,147,256,257,284,285,286,287,300,309,333,339,341,345,346,352,353,356,358,359,366,371,373,374,376,377,380,381,388,390,391,393,394,397,400,401,404,407,417,419,421,432,436,438,440,441,442,443,444,446,447,448,450,451,452,453,454,473,483,485,486,488,489,491,492,496,500,503,505,507,520,522,524,528,529,536,537,539,540,541,546,547,548,557,561,567,570,571,573,580,581,583,586,593,594,596,597,600,603,608,609,612,614,618,637,638,641,644,646,647,655,657,658,660,666,675,681,683,684,685,686,692,696,703 +0403_00246 10,11,15,16,17,19,20,144,146,147,179,181,182,256,257,258,259,285,286,287,300,333,341,352,353,356,358,359,360,376,377,378,379,380,382,385,387,388,389,390,391,393,394,397,400,401,404,417,419,421,432,438,439,440,442,443,444,450,451,452,454,465,473,483,485,486,488,489,494,495,496,500,505,507,520,524,528,531,536,537,539,546,548,550,554,556,561,570,573,581,586,594,597,602,603,612,614,622,625,629,637,646,648,651,655,658,674,675 +0403_00247 10,11,19,20,21,179,182,284,285,287,309,333,340,342,345,347,348,353,367,368,375,381,406,407,564,568,572,583,615,618,638,640,662,663,664,680,681,682,690,691,702 +0403_00248 10,11,12,15,16,17,19,20,21,22,31,32,144,146,147,151,154,179,181,182,256,257,258,259,284,285,286,287,300,309,315,333,340,341,342,345,346,347,352,353,356,358,359,360,366,367,374,376,377,378,379,380,382,385,387,388,389,390,391,392,393,394,397,398,400,401,404,406,407,408,412,417,419,421,426,432,438,439,440,442,443,444,448,450,451,452,454,457,465,473,483,485,486,488,489,492,494,495,496,500,505,507,520,522,524,528,531,536,537,539,541,546,548,550,554,556,561,568,570,572,573,581,583,586,593,594,597,602,603,612,613,614,615,618,622,625,629,637,638,639,640,648,655,657,658,663,664,674,675,681,683,684,691,692,703 +0403_00249 10,11,19,20,21,284,285,287,309,333,340,342,345,347,353,367,375,407,421,437,444,449,463,536,538,568,572,580,582,583,618,638,640,643,664,680,681,682,685,687,693,694,706 +0403_00250 10,11,15,19,20,144,146,147,284,285,286,287,300,309,333,339,341,345,346,352,353,366,381,391,393,394,407,421,441,444,453,529,536,537,541,567,580,583,593,603,614,618,638,644,657,660,681,684,685,692,696 +0403_00251 10,11,15,19,20,144,146,147,284,285,286,287,300,309,333,339,341,345,346,352,353,366,381,391,393,394,407,421,441,444,453,529,536,537,541,567,580,583,593,603,614,618,638,644,657,660,681,684,685,692,696 +0403_00252 10,11,12,19,20,21,179,180,256,284,285,287,309,333,334,342,345,353,356,357,367,371,372,375,381,382,383,385,406,407,417,421,431,435,441,442,444,447,453,471,477,491,494,499,517,521,525,536,542,543,545,549,553,554,557,565,566,568,571,574,575,579,580,583,585,590,591,595,596,598,600,604,605,607,609,618,619,620,624,627,631,632,635,638,641,642,652,656,661,663,664,665,667,668,669,672,673,678,679,680,681,682,685,687,689,690,691,693,694,699,700,702,705,706,709,710,711,715,736,762,778,799,825 +0403_00253 10,11,12,19,20,21,179,180,256,284,285,287,309,333,334,340,342,345,347,353,356,357,367,371,372,381,382,383,385,407,417,421,431,435,441,442,444,447,453,463,471,491,499,517,521,525,536,538,542,543,549,553,557,565,568,571,572,574,575,579,580,583,585,591,596,598,600,604,607,609,618,619,620,635,638,641,642,652,656,661,664,665,668,669,678,679,680,681,685,689,690,691,693,697,699,702,705,709,710,711,715,778 +0403_00254 10,11,15,16,19,20,284,285,286,287,300,309,333,345,346,352,353,366,376,381,391,394,407,419,421,441,444,451,453,454,488,536,580,593,618,638,683,686 +0403_00255 10,11,12,19,20,21,179,180,256,284,285,287,309,333,334,342,345,353,356,357,371,372,381,382,383,385,407,417,421,431,435,441,442,444,447,453,471,491,499,517,521,525,536,542,543,545,549,553,557,565,568,571,574,575,579,580,583,585,591,596,598,600,604,607,609,618,619,620,632,635,638,641,642,652,656,661,664,665,668,669,678,679,680,681,685,689,690,691,693,694,697,699,700,702,705,706,709,710,711,715,736,762,778,799,825 +0403_00256 10,11,12,19,20,21,22,144,147,179,182,284,285,287,309,333,340,342,345,347,348,353,367,368,381,406,407,564,568,572,583,611,615,618,638,640,662,663,664,680,681,682,690,691,701,702 +0403_00257 10,11,12,19,20,21,22,179,182,186,189,284,285,287,309,333,340,342,345,347,348,353,367,368,381,406,407,564,568,572,583,611,615,618,638,640,662,663,664,680,681,682,690,691,701,702 +0403_00258 10,11,12,15,16,19,20,21,22,31,144,147,179,181,182,256,257,284,285,286,287,300,309,315,333,334,340,342,345,346,347,352,353,356,357,359,366,367,371,373,374,375,376,377,380,382,385,388,390,391,392,393,394,397,398,400,401,404,406,407,408,412,417,419,421,426,431,436,440,442,443,444,446,447,448,450,451,452,454,457,465,473,483,485,488,489,492,494,496,505,507,520,522,524,528,531,536,539,541,546,550,554,556,561,568,572,573,577,581,583,586,593,594,597,600,602,613,614,615,618,622,625,629,637,638,639,640,646,647,648,651,655,657,658,663,664,673,674,675,681,683,684,691,692,703 +0403_00259 10,11,12,19,20,21,284,285,287,309,333,345,353,381,407,421,441,444,453,536,580,583,618,638,680,681,685,689,690,693,697,699,705 +0403_00260 10,11,12,19,20,21,22,179,182,186,189,284,285,287,309,333,340,342,345,347,348,353,367,368,381,406,407,564,568,572,583,611,615,618,638,640,662,663,664,680,681,682,690,691,701,702 +0403_00261 10,11,12,19,20,21,22,144,147,179,182,284,285,287,309,333,340,342,345,347,348,353,367,368,381,406,407,564,568,572,583,611,615,618,638,640,662,663,664,680,681,682,690,691,701,702 +0403_00262 10,11,12,15,16,17,19,20,21,144,146,147,151,154,179,181,182,256,257,258,259,284,285,286,287,300,309,333,340,341,342,345,346,347,352,353,356,358,359,360,366,367,374,376,377,378,379,380,382,385,387,388,389,390,391,392,393,394,397,398,400,401,404,406,407,417,419,421,432,438,439,440,442,443,444,448,450,451,452,454,465,473,483,485,486,488,489,492,494,495,496,500,505,507,520,522,524,528,531,536,537,539,541,546,548,550,554,556,561,567,568,570,572,573,581,583,586,593,594,597,602,603,612,613,614,615,618,622,625,629,637,638,639,640,646,648,651,655,657,658,660,663,664,674,675,681,682,683,684,691,692,703 +0403_00263 10,11,12,19,20,21,179,180,256,284,285,287,309,333,334,340,342,345,347,353,356,357,367,371,372,381,382,383,385,407,417,421,431,435,441,442,444,447,453,463,471,491,499,517,521,525,536,538,542,543,549,553,557,565,568,571,572,574,575,579,580,583,585,591,596,598,600,604,607,609,618,619,620,635,638,641,642,652,656,661,664,665,668,669,678,679,680,681,682,685,689,690,691,693,694,697,699,700,702,705,706,709,710,711,736,799 +0403_00264 10,11,15,19,20,21,284,285,286,287,300,309,333,339,341,345,346,347,352,353,366,367,375,381,394,406,407,421,441,444,453,529,536,537,567,582,615,616,618,640,643,644 +0403_00265 10,11,12,15,16,19,20,284,285,286,287,300,309,333,339,341,345,346,352,353,366,375,381,391,393,394,407,421,440,441,444,452,453,529,536,537,541,567,580,583,593,603,614,618,638,644,646,647,657,660,680,681,684,685,690,693 +0403_00266 10,11,12,19,20,21,22,179,182,186,189,284,285,287,309,333,340,342,345,347,348,353,367,368,381,406,407,564,568,572,583,611,615,618,638,640,662,663,664,680,681,682,690,691,701,702 +0403_00267 10,11,12,19,20,21,22,179,182,186,189,284,285,287,309,333,340,342,345,347,348,353,367,368,381,406,407,564,568,572,583,611,615,618,638,640,662,663,664,680,681,682,690,691,701,702 +0403_00268 10,11,12,19,20,21,22,144,147,179,182,284,285,287,309,333,340,342,345,347,348,353,367,368,381,406,407,564,568,572,583,611,615,618,638,640,662,663,664,680,681,682,690,691,701,702 +0403_00269 10,11,12,19,20,21,22,179,182,186,189,284,285,287,309,333,340,342,345,347,348,353,367,368,381,406,407,564,568,572,583,611,615,618,638,640,662,663,664,680,681,682,690,691,701,702 +0403_00270 10,11,12,19,20,21,22,179,182,284,285,287,309,333,340,342,345,347,348,353,367,368,381,406,407,421,433,444,463,536,538,564,568,572,580,582,583,606,611,615,618,638,640,643,662,663,664,680,681,682,685,687,690,691,694,701,702 +0403_00271 10,11,12,15,19,20,21,284,285,286,287,300,309,333,345,346,352,353,366,381,391,393,394,407,421,440,441,444,452,453,529,536,537,541,567,580,583,593,603,614,618,638,644,646,647,657,660,680,681,684,685,689,690,693,697,699,705 +0403_00272 10,11,12,13,19,20,21,22,23,144,147,179,182,186,189,284,285,287,309,333,340,342,345,347,348,353,367,368,381,406,407,564,568,572,583,611,615,618,638,640,662,663,664,680,681,682,690,691,701,702 +0403_00273 10,11,19,20,284,285,287,309,333,342,345,353,375,381,407,421,433,441,444,453,536,580,583,618,638,681,685,687,688 +0403_00274 10,11,12,13,19,20,21,22,23,179,182,186,189,193,196,284,285,287,309,333,340,342,345,347,348,353,367,368,381,406,407,564,568,572,583,611,615,618,638,640,662,663,664,680,681,682,690,691,701,702 +0403_00275 10,11,12,15,16,17,19,20,21,22,31,32,144,146,147,151,154,158,161,179,181,182,256,257,258,259,284,285,286,287,300,309,315,333,340,341,342,345,346,347,348,352,353,356,358,359,360,366,367,368,374,376,377,378,379,380,381,385,387,388,389,390,391,392,394,397,398,404,406,407,408,412,417,419,426,432,438,439,442,443,448,450,451,454,457,465,473,483,485,486,488,492,496,500,505,507,520,522,524,531,539,541,546,548,550,556,561,564,567,568,570,572,573,583,586,593,594,597,602,612,613,614,615,618,622,629,637,638,639,640,655,657,658,660,662,663,664,675,681,682,683,684,691,692,703 +0403_00276 10,11,12,15,16,19,20,21,284,285,286,287,300,309,333,339,341,345,346,352,353,366,375,381,391,393,394,407,421,440,441,444,452,453,529,536,537,541,567,570,580,583,593,603,612,614,618,638,644,646,647,657,660,681,684,685,686,692,694,695,696,703 +0403_00277 10,11,15,19,20,21,284,285,286,287,309,345,346,347,352,353,366,367,381,391,392,407,421,441,444,453,537,541,567,572,603,657,660 +0403_00278 10,11,12,15,16,17,19,20,21,31,144,146,147,151,154,179,181,182,256,257,258,259,284,285,286,287,300,309,315,333,340,341,342,345,346,347,352,353,356,358,359,360,366,367,374,376,377,378,379,380,385,387,388,389,390,391,392,394,397,398,404,406,407,408,412,417,419,426,432,438,439,442,443,448,450,451,454,457,465,473,483,485,486,488,492,496,500,505,507,520,522,524,531,539,541,546,548,550,556,561,568,570,572,573,583,586,593,594,597,602,612,613,614,615,618,622,629,637,638,639,640,655,657,658,663,664,675,681,683,684,691,692,703 +0403_00279 10,11,12,15,16,17,19,20,21,22,31,32,144,146,147,151,154,179,181,182,256,257,258,259,284,285,286,287,300,309,315,333,340,341,342,345,346,347,352,353,356,358,359,360,366,367,374,376,377,378,379,380,385,387,388,389,390,391,392,394,397,398,404,406,407,408,412,417,419,426,432,438,439,442,443,448,450,451,454,457,465,473,483,485,486,488,492,496,500,505,507,520,522,524,531,539,541,546,548,550,556,561,568,570,572,573,583,586,593,594,597,602,612,613,614,615,618,622,629,637,638,639,640,655,657,658,663,664,675,681,683,684,691,692,703 +0403_00280 10,11,19,20,21,179,182,284,285,287,309,333,340,342,345,347,353,367,406,407,568,572,583,615,618,638,640,663,664,680,681,682,690,691,702 +0403_00281 10,11,12,13,15,16,17,19,20,21,22,31,32,144,146,147,151,154,158,161,179,181,182,184,185,186,256,257,258,259,284,285,286,287,300,309,315,333,334,340,341,342,345,346,347,352,353,356,358,359,360,366,367,374,376,377,378,379,380,385,387,388,389,390,391,392,394,397,398,404,406,407,408,412,417,419,421,426,431,432,435,438,439,440,442,443,444,446,447,448,450,451,452,454,457,465,473,483,485,486,488,491,492,496,500,503,505,507,517,520,522,524,531,536,539,541,546,548,550,554,556,557,561,567,568,570,572,573,580,583,586,593,594,597,600,602,612,613,614,615,618,622,629,637,638,639,640,641,655,657,658,660,663,664,673,674,675,681,682,683,684,691,692,703 +0403_00282 10,11,12,13,19,20,21,22,23,144,147,179,182,186,189,193,196,284,285,287,309,333,340,342,345,347,348,353,367,368,381,406,407,564,568,572,583,611,615,618,638,640,662,663,664,680,681,682,690,691,701,702 +0403_00283 10,11,12,13,15,16,17,19,20,21,22,31,32,144,146,147,151,154,158,161,179,181,182,186,188,189,256,257,258,259,260,261,284,285,286,287,300,309,315,333,334,340,341,342,345,346,347,352,353,356,357,358,359,360,366,367,371,372,373,374,376,377,378,379,380,382,385,387,388,389,390,391,392,393,394,397,398,400,401,404,406,407,408,412,417,419,421,426,431,432,435,436,438,439,440,442,443,444,446,447,448,450,451,452,454,457,465,471,473,483,485,486,488,489,491,492,494,495,496,500,503,505,507,517,520,521,522,524,525,528,529,531,536,537,539,540,541,546,547,548,550,553,554,556,557,561,565,567,568,570,571,572,573,577,578,579,580,581,583,585,586,593,594,596,597,598,600,601,602,603,604,608,609,612,613,614,615,618,619,622,624,625,629,634,635,637,638,639,640,641,647,648,655,657,658,660,661,663,664,665,666,669,672,673,674,675,678,679,681,682,683,684,685,691,692,696,703,709,710 +0403_00284 10,11,12,15,16,17,19,20,21,31,144,146,147,151,154,179,181,182,256,257,258,259,284,285,286,287,300,309,315,333,340,341,342,345,346,347,352,353,356,358,359,360,366,367,374,376,377,378,379,380,385,387,388,389,390,391,392,394,397,398,404,406,407,408,412,417,419,426,432,438,439,442,443,448,450,451,454,457,465,473,483,485,486,488,492,496,500,505,507,520,522,524,531,539,541,546,548,550,556,561,567,568,570,572,573,583,586,593,594,597,602,612,613,614,615,618,622,629,637,638,639,640,655,657,658,660,663,664,675,681,682,683,684,691,692,703 +0403_00285 10,11,19,20,21,144,147,256,257,284,285,287,309,333,342,345,347,353,356,367,371,372,381,382,385,406,407,410,417,421,433,435,441,442,444,447,453,463,471,477,491,494,499,517,521,525,536,538,542,543,549,553,554,557,565,566,568,571,572,574,575,579,580,583,585,590,595,596,598,600,604,605,606,607,609,615,618,620,621,624,627,633,635,638,641,642,652,656,661,663,664,665,667,668,669,672,673,678,679,680,681,685,690,691,693,694,695,702,706,707 +0403_00286 10,11,12,15,16,17,19,20,21,22,31,32,144,146,147,151,154,179,181,182,256,257,258,259,284,285,286,287,300,309,315,333,340,341,342,345,346,347,352,353,356,358,359,360,366,367,374,376,377,378,379,380,385,387,388,389,390,391,392,394,397,398,404,406,407,408,412,417,419,426,432,438,439,442,443,448,450,451,454,457,465,473,483,485,486,488,492,496,500,505,507,520,522,524,531,539,541,546,548,550,556,561,568,570,572,573,583,586,593,594,597,602,612,613,614,615,618,622,629,637,638,639,640,655,657,658,663,664,675,681,683,684,691,692,703 +0403_00287 10,11,12,15,16,17,19,20,21,31,144,146,147,151,154,179,181,182,256,257,258,259,284,285,286,287,300,309,315,333,340,341,342,345,346,347,352,353,356,358,359,360,366,367,374,376,377,378,379,380,382,385,387,388,389,390,391,392,393,394,397,398,400,401,404,406,407,408,412,417,419,421,426,432,438,439,440,442,443,444,448,450,451,452,454,457,465,473,483,485,486,488,489,492,494,495,496,500,505,507,520,522,524,528,531,536,537,539,541,546,548,550,554,556,561,568,570,572,573,581,583,586,593,594,597,602,603,612,613,614,615,618,622,625,629,637,638,639,640,648,655,657,658,663,664,674,675,681,683,684,691,692,703 +0403_00288 10,11,19,20,21,179,182,284,285,287,309,333,340,342,345,347,348,353,367,368,375,381,406,407,564,568,572,583,611,615,618,638,640,662,663,664,680,681,682,690,691,701,702 +0403_00289 10,11,19,20,284,285,287,309,333,334,338,342,345,353,375,381,407,421,441,444,453,463,536,538,568,580,618,638,664,709 +0403_00290 10,11,19,20,284,285,287,309,333,334,336,345,347,353,367,375,381,407,421,441,444,453,536,572,580,582,618,638,640,643,709 +0403_00291 10,11,15,19,20,179,181,182,256,257,284,285,286,287,309,333,334,345,346,352,353,356,357,359,366,371,372,373,374,377,381,385,388,391,397,404,407,417,419,421,431,435,436,441,442,443,444,446,447,448,450,453,454,465,471,473,483,491,492,494,496,503,507,517,521,522,524,525,531,536,539,540,541,546,547,549,550,553,554,556,557,565,571,574,575,578,579,580,583,585,586,593,596,598,600,601,604,608,609,614,618,619,620,624,629,634,635,638,641,642,656,657,658,661,665,666,668,669,672,673,678,679,683,684,686,709,711 +0403_00292 10,11,15,16,19,20,34,284,285,286,287,294,300,309,333,339,341,345,346,350,352,353,354,366,369,381,391,393,394,407,414,421,440,441,444,452,453,529,536,537,541,567,570,603,612,614,644,646,647,657,660 +0403_00293 10,11,12,15,19,20,21,22,179,182,284,285,286,287,300,309,333,339,340,341,342,345,346,347,348,352,353,366,367,368,375,381,391,393,394,406,407,421,440,441,444,452,453,463,529,536,538,541,564,567,568,572,583,593,606,614,615,616,618,638,639,640,644,646,647,657,660,662,663,664,680,681,682,683,684,690,691,692,702,703,704 +0403_00294 10,19,20,21,34,284,285,287,309,345,347,353,367,375,409,459,460 +0403_00295 10,11,12,13,15,16,17,19,20,21,22,23,31,32,34,144,146,147,151,154,179,181,182,256,257,258,259,284,285,286,287,294,300,309,315,333,334,335,340,341,342,345,346,347,350,352,353,354,356,358,359,360,366,367,369,374,375,376,377,378,379,380,385,387,388,389,390,391,392,393,394,397,398,404,406,407,408,412,414,417,419,421,426,432,438,439,440,442,443,444,448,450,451,452,454,457,463,465,473,483,485,486,488,492,496,500,505,507,520,522,524,529,531,536,538,539,541,546,548,550,556,561,567,568,570,572,573,580,581,583,586,593,594,597,602,612,613,614,615,618,622,629,637,638,639,640,644,646,647,655,657,658,660,663,664,675,681,682,683,684,687,691,692,703,709,712 +0403_00296 10,11,15,16,19,179,181,182,256,257,284,285,286,287,300,333,345,346,352,356,359,366,371,372,373,374,376,377,379,380,385,388,390,391,393,394,397,400,401,404,417,419,421,435,436,439,442,443,446,447,448,450,451,452,454,465,473,483,485,488,489,492,496,503,505,507,517,520,522,524,528,531,539,540,541,546,547,550,556,561,573,577,586,594,597,602,614,622,629,637,644,646,647,648,655,658,675 +0403_00297 10,11,19,20,21,144,147,284,285,287,309,333,340,342,345,347,353,367,381,406,407,421,433,441,444,453,463,536,538,568,572,580,582,583,589,606,615,618,638,640,643,663,664,680,681,685,687,690,691,693,694,702,706 +0403_00298 10,11,15,16,19,144,146,147,284,285,286,287,300,345,346,352,353,366,375,376,391,392,393,394,419,421,440,444,451,452,489,520,537,541,561,570,597,603,612,637,644,648,655 +0403_00299 10,11,12,15,16,19,20,21,34,35,284,285,286,287,294,300,309,333,339,341,345,346,350,352,353,354,366,369,381,394,407,421,441,444,453,529,536,537,567,580,618,638,644 +0403_00300 10,11,12,13,15,16,17,19,20,21,22,31,32,144,146,147,151,154,179,181,182,186,189,256,257,258,259,284,285,286,287,300,309,315,333,340,341,342,345,346,347,348,352,353,356,358,359,360,366,367,368,374,376,377,378,379,380,381,385,387,388,389,390,391,392,394,397,398,404,406,407,408,412,417,419,426,432,438,439,442,443,448,450,451,454,457,465,473,483,485,486,488,492,496,500,505,507,520,522,524,531,539,541,546,548,550,556,561,564,567,568,570,572,573,583,586,593,594,597,602,612,613,614,615,618,622,629,637,638,639,640,655,657,658,660,662,663,664,675,680,681,682,683,684,690,691,692,702,703 +0403_00301 10,11,12,15,16,19,20,21,179,180,256,284,285,286,287,300,302,309,333,334,339,341,342,345,346,352,353,356,357,366,371,372,377,378,381,382,383,385,394,396,402,407,417,421,424,431,435,438,441,442,444,447,450,453,455,456,465,471,491,499,503,515,517,521,525,529,536,537,542,543,544,546,547,549,550,553,557,559,565,567,571,574,575,579,580,583,585,588,591,593,596,600,601,604,607,608,609,618,619,620,634,635,638,641,642,644,650,652,656,661,665,666,668,669,678,679,680,681,684,685,689,690,693,697,699,705,709,710,711,715,738,764,778,801,827 +0403_00302 10,11,15,19,20,284,285,286,287,300,309,333,345,346,352,353,366,375,381,391,393,394,407,421,440,441,444,452,453,529,536,541,580,593,614,618,638,644,646,647,657,683,686 +0403_00303 10,11,15,19,20,284,285,286,287,300,309,333,339,341,345,346,352,353,366,375,381,391,393,394,407,421,440,441,444,452,453,529,536,537,541,567,603,618,644,646,647,657,660 +0403_00304 10,11,12,13,15,16,19,20,21,22,23,31,32,144,147,179,181,182,186,189,256,257,284,285,286,287,300,309,315,333,334,340,342,345,346,347,348,352,353,356,357,359,366,367,368,371,373,374,375,376,377,380,381,382,385,388,390,391,392,393,394,397,398,400,401,404,406,407,408,412,417,419,421,426,431,436,440,442,443,444,446,447,448,450,451,452,454,457,465,473,483,485,488,489,492,494,496,505,507,520,522,524,528,531,536,539,541,546,550,554,556,561,564,568,572,573,577,581,583,586,593,594,597,600,602,613,614,615,618,622,625,629,637,638,639,640,646,647,648,651,655,657,658,662,663,664,673,674,675,680,681,682,683,684,690,691,692,702,703 +0403_00305 10,11,12,19,20,21,34,179,180,256,284,285,287,309,333,334,342,345,353,356,357,367,371,372,375,381,382,383,385,406,407,409,417,421,431,435,441,442,444,447,453,459,460,471,477,491,499,517,521,525,536,542,543,545,549,553,557,565,566,568,571,574,575,579,580,583,585,590,595,596,598,600,604,605,607,609,618,619,620,627,631,635,638,641,642,652,656,661,663,665,667,669,678,679,680,681,685,689,690,691,693,694,697,699,700,701,702,705,706,709,710,711,715,736,762,778,799,825 +0403_00306 10,11,15,16,17,19,20,284,285,286,287,300,309,333,339,341,345,346,352,353,366,376,381,391,394,407,419,421,441,444,451,453,454,488,529,536,537,567,580,583,593,618,638,644,681,684,685,692,696 +0403_00307 10,11,12,15,19,20,21,179,182,284,285,286,287,300,309,333,339,340,341,342,345,346,347,348,352,353,366,367,368,375,381,391,393,394,406,407,421,440,444,452,529,541,564,567,568,572,583,593,614,615,616,618,638,639,640,644,646,647,657,660,662,663,664,680,681,682,683,684,690,691,692,702,703,704 +0403_00308 10,11,12,15,19,20,21,179,182,284,285,286,287,300,309,333,339,340,341,342,345,346,347,348,352,353,366,367,368,375,381,391,393,394,406,407,421,440,444,452,529,541,564,567,568,572,583,593,614,615,616,618,638,639,640,644,646,647,657,660,662,663,664,680,681,682,683,684,690,691,692,702,703,704 +0403_00309 10,11,15,19,20,179,181,182,284,285,286,287,300,309,333,339,341,345,346,352,353,366,381,391,393,394,407,421,441,444,453,529,536,537,541,567,580,583,593,603,614,618,638,644,657,660,680,681,684,685,690,693 +0403_00310 10,11,12,15,19,20,21,179,182,284,285,286,287,300,309,333,339,340,341,342,345,346,347,348,352,353,366,367,368,375,381,391,393,394,406,407,421,440,444,452,529,541,564,567,568,572,583,593,614,615,616,618,638,639,640,644,646,647,657,660,662,663,664,680,681,682,683,684,690,691,692,702,703,704 +0403_00311 10,11,19,20,179,180,256,284,285,287,309,333,334,342,345,353,356,357,371,372,381,382,383,385,407,417,421,431,435,441,442,444,447,453,471,491,494,499,517,521,525,536,542,543,549,553,554,557,565,571,574,575,579,580,583,585,591,596,598,600,604,607,609,618,619,620,624,635,638,641,642,652,656,661,665,668,669,672,673,678,679,680,681,685,689,690,691,693,694,699,702,705,706,709,710,711,715,778 +0403_00312 10,11,12,19,20,21,179,180,256,284,285,287,309,333,334,340,342,345,347,353,356,357,367,371,372,375,381,382,383,385,406,407,417,421,431,435,441,442,444,447,453,463,471,477,491,499,517,521,525,536,538,542,543,545,549,553,557,565,566,568,571,572,574,575,579,580,583,585,590,591,595,596,598,600,604,605,607,609,618,619,620,627,631,632,635,638,641,642,652,656,661,663,664,665,667,668,669,678,679,680,681,682,685,689,690,691,693,694,697,699,700,701,702,705,706,709,710,711,715,736,762,778,799,825 +0403_00313 10,11,12,19,20,21,179,180,256,284,285,287,309,333,334,340,342,345,347,353,356,357,367,371,372,375,381,382,383,385,406,407,417,421,431,435,441,442,444,447,453,463,471,477,491,499,517,521,525,536,538,542,543,545,549,553,557,565,566,568,571,572,574,575,579,580,583,585,590,591,595,596,598,600,604,605,607,609,618,619,620,627,631,632,635,638,641,642,652,656,661,663,664,665,667,668,669,678,679,680,681,682,685,689,690,691,693,694,697,699,700,701,702,705,706,709,710,711,715,736,762,778,799,825 +0403_00314 10,11,15,19,20,179,180,256,284,285,286,287,300,309,333,334,341,342,345,352,353,356,357,371,372,377,378,381,382,383,385,394,407,417,421,431,435,438,441,442,444,447,450,453,465,471,491,494,499,517,521,525,536,542,543,544,546,549,550,553,554,557,565,567,571,574,575,579,580,581,583,585,588,591,593,596,598,600,601,604,607,608,609,618,619,620,624,625,634,635,638,639,641,642,652,656,661,665,666,668,669,672,673,674,678,679,680,681,682,684,685,687,689,690,693,699,700,705,709,710,711,736,759,764,799,822,827 +0403_00315 10,11,19,20,21,179,182,284,285,287,309,333,340,342,345,347,353,367,381,406,407,421,441,444,453,463,536,538,568,572,580,582,583,615,618,638,640,643,663,664,680,681,682,685,687,690,691,693,694,702,706 +0403_00316 10,11,12,15,16,19,20,21,31,144,147,151,154,179,181,182,256,257,284,285,286,287,300,309,315,333,340,342,345,346,347,352,353,356,359,366,367,371,372,373,374,376,377,379,380,385,388,390,391,392,394,397,398,404,406,407,408,412,417,419,421,426,435,436,439,442,443,446,447,448,450,451,452,454,457,465,473,483,485,488,492,496,503,505,507,517,520,522,524,531,539,540,541,546,547,550,556,561,567,568,572,573,577,583,586,593,594,597,602,613,614,615,618,622,629,637,638,639,640,644,646,647,648,655,657,658,660,663,664,675,681,682,683,684,691,692,703 +0403_00317 10,11,15,19,20,284,285,286,287,300,309,333,334,336,339,341,345,346,352,353,366,375,381,394,407,421,441,444,453,529,536,537,567,580,618,638,644,709 +0403_00318 10,11,15,16,19,20,179,181,182,256,257,284,285,286,287,300,309,333,334,345,346,347,352,353,356,357,359,366,367,371,373,374,376,377,380,382,385,388,390,391,393,394,397,400,401,404,407,417,419,421,431,436,440,442,443,444,446,447,448,450,451,452,454,465,473,483,485,488,489,492,494,496,505,507,520,522,524,528,529,531,536,539,541,546,549,550,554,556,561,572,573,574,577,581,582,586,594,597,600,602,614,618,622,625,629,637,639,643,646,647,648,651,655,658,668,673,674,675 +0403_00319 10,11,15,16,17,19,20,144,146,147,179,181,182,256,257,258,259,284,285,286,287,300,333,341,352,353,356,358,359,360,366,374,376,377,378,379,380,382,385,387,388,389,390,391,393,394,397,400,401,404,417,419,421,432,438,439,440,442,443,444,448,450,451,452,454,465,473,483,485,486,488,489,492,494,495,496,500,505,507,520,522,524,528,529,531,536,537,539,541,546,548,550,554,556,561,570,573,581,586,594,597,602,603,612,614,622,625,629,637,646,648,651,655,658,674,675 +0403_00320 10,11,15,16,19,20,179,181,182,256,257,284,285,286,287,300,333,345,346,352,353,356,359,366,371,372,373,374,376,377,380,382,385,388,390,391,393,394,397,400,401,404,417,419,421,435,436,440,442,443,444,446,447,448,450,451,452,454,465,473,483,485,488,489,492,494,496,503,505,507,517,520,522,524,528,529,531,536,539,540,541,546,547,550,554,556,561,573,577,581,586,594,597,602,614,622,625,629,637,644,646,647,648,651,655,658,673,674,675 +0403_00321 10,11,19,20,144,147,256,257,284,285,287,309,333,334,345,347,353,356,357,367,371,372,381,382,385,406,407,410,417,421,431,435,437,441,442,444,447,449,453,471,477,491,494,499,517,521,525,536,542,543,549,553,554,557,565,566,571,574,575,576,580,582,589,590,595,598,600,605,607,615,618,620,621,624,626,627,633,638,640,642,643,652,656,667,668,672,673,682,687,688,709 +0403_00322 10,11,15,19,20,34,284,285,286,287,294,300,309,333,339,341,345,346,350,352,353,354,366,369,375,381,391,393,394,407,414,421,440,441,444,452,453,529,536,537,541,567,603,618,644,646,647,657,660 +0403_00323 10,11,19,20,284,285,287,309,333,345,353,375,381,407,417,421,435,441,442,444,447,453,517,525,554,574,600,620,668,672,673 +0403_00324 10,11,12,19,20,21,179,180,256,284,285,287,309,333,334,342,345,353,356,357,371,372,381,382,383,385,407,417,421,431,435,441,442,444,447,453,471,491,499,517,521,525,542,543,545,549,553,554,557,565,568,571,574,575,579,583,585,591,596,600,604,607,609,618,619,620,632,635,638,641,642,652,656,661,664,665,668,669,672,673,678,679,680,681,689,690,700,709,710,711,715,736,762,778,799,825 +0403_00325 10,11,12,19,20,21,179,180,256,284,285,287,309,333,334,342,345,353,356,357,371,372,381,382,383,385,407,417,421,431,435,441,442,444,447,453,471,491,499,517,521,525,542,543,545,549,553,554,557,565,568,571,574,575,579,583,585,591,596,600,604,607,609,618,619,620,632,635,638,641,642,652,656,661,664,665,668,669,672,673,678,679,680,681,689,690,700,709,710,711,715,736,762,778,799,825 +0403_00326 10,11,15,19,20,284,285,286,287,300,309,345,346,347,352,353,366,367,391,393,394,407,529,541,567,572,644,657,660 +0403_00327 10,11,15,19,20,284,285,286,287,300,309,333,339,341,345,346,352,353,366,375,381,394,407,421,441,444,453,529,536,537,567,580,583,593,618,638,644,681,685 +0403_00328 10,11,15,19,20,34,284,285,286,287,294,300,309,333,339,341,345,346,350,352,353,354,366,369,375,381,394,407,413,421,441,444,453,508,529,536,537,567,580,587,618,638,644 +0403_00329 10,11,12,15,19,20,21,179,180,256,284,285,286,287,300,309,333,334,339,341,342,345,346,352,353,356,357,366,371,372,381,382,383,385,394,407,417,421,431,435,441,442,444,447,453,471,491,499,517,521,525,529,536,537,542,543,545,549,553,557,565,567,568,571,574,575,579,580,583,585,591,593,596,600,604,607,608,609,618,619,620,632,635,638,641,642,644,652,656,661,664,665,668,669,678,679,680,681,684,685,689,690,692,693,697,699,700,704,705,709,710,711,715,736,762,778,799,825 +0403_00330 10,11,19,20,179,180,256,284,285,287,309,333,334,342,345,353,356,357,371,372,381,382,383,385,407,417,421,431,435,441,442,444,447,453,471,491,494,499,517,521,525,536,542,543,549,553,554,557,565,571,574,575,579,580,583,585,591,596,598,600,604,607,609,618,619,620,624,635,638,641,642,652,656,661,665,668,669,672,673,678,679,680,681,682,685,687,689,690,693,699,700,705,709,710,711,736,799 +0403_00331 10,11,15,16,19,284,285,286,287,300,333,345,346,352,353,366,375,391,393,394,421,440,444,452,529,541,593,614,644,646,647,657 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10,11,15,16,19,20,144,146,147,256,257,284,285,286,287,300,309,333,339,341,345,346,352,353,356,358,359,366,371,373,374,375,376,377,380,381,388,390,391,392,394,397,398,404,407,417,419,421,432,436,438,441,442,443,444,446,447,448,450,451,453,454,473,483,485,486,488,491,492,496,500,503,505,507,520,522,524,529,536,537,539,540,541,546,547,548,557,561,567,570,571,573,580,583,586,593,594,596,597,600,608,609,612,614,618,637,638,641,644,655,658,666,675,681,683,684,685,686,692,696,703 +0403_00336 10,11,15,19,20,179,181,182,256,257,284,285,286,287,309,333,334,345,346,352,353,356,357,359,366,371,372,373,374,377,381,385,388,391,397,404,407,417,419,421,431,435,436,441,442,443,444,446,447,448,450,453,454,465,471,473,483,491,492,494,496,503,507,517,521,522,524,525,531,536,539,540,541,546,547,549,550,553,554,556,557,565,571,574,575,577,578,579,580,581,583,585,586,593,596,598,600,601,604,608,609,614,618,619,620,624,625,629,634,635,638,639,641,642,656,657,658,661,665,666,668,669,672,673,674,678,679,681,684,685,692,696,703,709,710 +0403_00337 10,11,15,19,20,179,181,182,256,257,284,285,286,287,309,333,341,345,346,352,353,356,358,359,366,371,372,373,374,377,381,385,388,391,397,404,407,417,419,421,432,435,436,438,441,442,443,444,446,447,448,450,453,454,462,465,471,473,483,491,492,494,495,496,503,507,517,521,522,524,525,531,536,537,539,540,541,546,547,549,550,553,554,556,557,565,567,571,574,575,577,578,579,580,583,585,586,593,596,598,600,601,603,604,608,609,614,618,619,620,624,629,634,635,638,641,642,656,657,658,660,661,665,666,668,669,672,673,678,679,680,681,684,685,690,693 +0403_00338 1,10,11,12,15,19,20,179,180,256,284,285,286,287,300,309,333,334,339,341,342,345,346,352,353,356,357,366,371,372,381,382,383,385,394,407,417,421,431,435,441,442,444,447,453,471,491,499,517,521,525,529,536,537,542,543,549,553,557,565,567,571,574,575,579,580,583,585,591,593,596,600,604,607,608,609,618,619,620,635,638,641,642,644,652,656,661,665,668,669,678,679,680,681,684,685,689,690,693,697,699,705,709,710,711,715,778 +0403_00339 10,11,12,15,19,20,179,180,256,284,285,286,287,300,309,333,334,339,341,342,345,346,352,353,356,357,366,371,372,381,382,383,385,394,407,417,421,431,435,441,442,444,447,453,471,491,499,517,521,525,529,536,537,542,543,549,553,557,565,567,571,574,575,579,580,583,585,591,593,596,600,604,607,608,609,618,619,620,635,638,641,642,644,652,656,661,665,668,669,678,679,680,681,684,685,689,690,693,697,699,705,709,710,711,715,778 +0403_00340 10,11,12,15,16,19,20,21,179,180,256,284,285,286,287,300,309,333,334,339,341,342,345,346,352,353,356,357,366,371,372,377,378,381,382,383,385,394,407,417,421,431,433,435,438,441,442,444,447,450,453,465,471,491,494,499,517,521,525,529,536,537,542,543,544,546,549,550,553,554,557,565,567,571,574,575,579,580,581,583,585,588,591,593,596,598,600,601,604,607,608,609,618,619,620,624,625,634,635,638,641,642,644,652,656,661,665,666,668,669,672,673,674,678,679,680,681,684,685,687,688,689,690,693,697,699,700,705,709,710,711,736,759,764,799,822,827 +0403_00341 10,11,12,15,16,19,20,21,144,147,179,181,182,256,257,284,285,286,287,300,309,333,340,342,345,346,347,352,353,356,359,366,367,371,372,373,374,376,377,379,380,385,388,390,391,392,394,397,398,404,406,407,417,419,421,435,436,439,442,443,446,447,448,450,451,452,454,465,473,483,485,488,492,496,503,505,507,517,520,522,524,531,539,540,541,546,547,550,556,561,567,568,572,573,577,583,586,593,594,597,602,613,614,615,618,622,629,637,638,639,640,644,646,647,648,655,657,658,660,663,664,675,681,682,683,684,691,692,703 +0403_00342 10,11,15,19,20,284,285,286,287,300,309,333,334,336,339,341,345,346,352,353,366,375,381,394,407,421,441,444,453,529,536,537,567,580,583,593,618,638,644,681,685,709,711 +0403_00343 10,11,15,19,20,284,285,286,287,300,309,333,334,336,339,341,345,346,352,353,366,375,381,394,407,421,441,444,453,529,536,537,567,580,583,593,618,638,644,681,685,709,711 +0403_00344 10,11,12,19,20,179,180,256,284,285,287,309,333,334,340,342,345,347,353,356,357,367,371,372,381,385,407,417,421,431,435,441,442,444,447,453,463,471,491,517,521,525,536,538,549,553,557,565,568,571,572,574,575,579,580,583,585,596,598,600,604,609,618,619,620,635,638,641,642,656,661,664,665,668,669,678,679,680,681,685,689,690,693,697,699,705,709,710,711 +0403_00345 10,11,12,19,20,179,180,256,284,285,287,309,333,334,340,342,345,347,353,356,357,367,371,372,381,385,407,417,421,431,435,441,442,444,447,453,463,471,491,517,521,525,536,538,549,553,557,565,568,571,572,574,575,579,580,583,585,596,598,600,604,609,618,619,620,635,638,641,642,656,661,664,665,668,669,678,679,680,681,685,689,690,693,697,699,705,709,710,711 +0403_00346 10,11,15,16,17,19,179,181,182,186,188,189,256,257,258,259,284,285,286,287,300,333,341,345,346,352,353,356,358,359,360,366,371,373,374,376,377,378,379,380,382,385,387,388,389,390,391,393,394,397,400,401,404,417,419,421,432,436,438,439,440,442,443,444,446,447,448,450,451,452,454,465,473,483,485,486,488,489,492,494,495,496,500,503,505,507,517,520,522,524,528,531,536,537,539,540,541,546,547,548,550,554,556,561,570,573,578,581,586,594,597,602,603,612,614,622,625,629,637,648,655,657,658,674,675 +0403_00347 10,11,12,15,16,19,20,179,181,182,256,257,284,285,286,287,300,309,333,334,341,342,345,346,347,352,353,356,357,358,359,366,367,371,373,374,375,377,382,383,385,388,391,394,397,404,407,417,419,431,432,436,438,442,443,446,447,448,450,454,462,465,471,473,483,491,492,496,498,499,507,521,522,524,525,529,531,539,540,541,542,544,546,549,550,553,556,557,565,567,571,572,574,575,578,579,583,585,586,588,591,593,596,600,601,604,607,608,609,614,618,619,620,629,634,635,638,639,641,642,652,656,657,658,660,661,665,666,668,669,678,679,680,681,682,683,684,690,692,703,704,709,710,711,713 +0403_00348 10,11,15,16,19,179,181,182,256,257,284,285,286,287,300,333,334,345,346,352,356,357,359,366,371,373,374,375,376,377,379,380,385,388,390,391,393,394,397,400,401,404,417,419,421,431,436,439,442,443,446,447,448,450,451,452,454,465,473,483,485,488,489,492,496,505,507,520,522,524,528,531,539,541,546,550,556,561,573,577,586,594,597,600,602,614,622,629,637,646,647,648,655,658,675 +0403_00349 10,11,12,19,20,21,179,180,256,284,285,287,309,333,334,342,345,353,356,357,371,372,381,382,383,385,407,417,421,431,435,441,442,444,447,453,471,491,499,517,521,525,536,542,543,549,553,557,565,571,574,575,579,580,583,585,591,596,598,600,604,607,609,618,619,620,635,638,641,642,652,656,661,665,668,669,678,679,680,681,682,685,687,689,690,691,693,694,697,699,700,702,705,706,709,710,711,720,736,757,783,799,820 +0403_00350 10,11,12,19,20,21,179,180,256,284,285,287,309,333,334,340,342,345,347,353,356,357,367,371,372,381,382,383,385,407,417,421,431,435,441,442,444,447,453,463,471,491,499,517,521,525,536,538,542,543,549,553,557,565,568,571,572,574,575,579,580,583,585,591,596,600,604,607,609,618,619,620,635,638,641,642,652,656,661,664,665,668,669,678,679,680,681,685,689,690,693,697,699,705,709,710,711,715,778 +0403_00351 10,11,19,20,34,284,285,287,294,309,333,340,342,345,347,350,353,354,367,369,375,381,407,413,421,441,444,453,463,508,536,538,568,572,580,587,618,638,664 +0403_00352 10,11,12,19,20,179,180,256,284,285,287,309,333,334,345,353,356,357,371,372,381,385,407,417,421,431,435,441,442,444,447,453,471,491,517,521,525,536,553,557,565,571,579,580,583,585,596,598,600,604,609,618,619,635,638,641,642,656,661,665,669,678,679,680,681,685,689,690,693,697,699,705,709,710,711 +0403_00353 10,11,12,19,20,21,179,180,256,284,285,287,309,333,334,342,345,353,356,357,367,371,372,375,381,382,383,385,406,407,417,421,431,435,441,442,444,447,453,471,477,491,494,499,521,525,536,542,543,545,549,553,554,557,565,566,568,571,574,575,576,579,580,583,585,590,591,595,596,598,600,604,605,607,609,618,619,620,624,627,631,632,635,638,640,641,642,652,654,656,661,663,664,665,667,668,669,672,673,678,679,680,681,682,685,687,689,690,691,693,694,699,700,701,702,705,706,709,710,711,715,736,741,762,778,799,804,825 +0403_00354 10,11,15,19,20,284,285,286,287,300,309,333,334,336,339,341,345,346,352,353,366,375,381,394,407,421,441,444,453,529,536,537,567,580,583,593,618,638,644,681,685,709,710 +0403_00355 10,11,12,15,16,19,20,179,181,182,256,257,284,285,286,287,300,309,333,334,345,346,352,353,356,357,359,366,371,372,373,374,377,381,385,388,391,393,394,397,404,407,417,419,421,431,435,436,440,441,442,443,444,446,447,448,450,452,453,454,465,471,473,483,491,492,494,496,503,507,517,521,522,524,525,529,531,536,537,539,540,541,546,547,550,553,554,556,557,565,567,571,577,578,579,580,581,583,585,586,593,594,596,598,600,601,603,604,608,609,614,619,624,625,629,634,635,641,646,647,657,658,660,661,665,666,669,672,673,674,678,679,684,685,696,709,710 +0403_00356 10,11,15,19,20,284,285,286,287,300,309,333,334,336,339,341,345,346,352,353,366,375,381,394,407,421,441,444,453,529,536,537,567,580,583,593,618,638,644,681,685,709,710 +0403_00357 10,11,15,19,20,284,285,286,287,300,309,333,334,336,339,341,345,346,352,353,366,375,381,394,407,421,441,444,453,529,536,537,567,580,583,593,618,638,644,681,685,709,710 +0403_00358 10,11,15,19,20,284,285,286,287,300,309,333,339,341,345,346,352,353,366,375,381,394,407,421,441,444,453,529,536,537,567,580,583,593,618,638,644,680,681,684,685,690,693 +0403_00359 10,11,12,15,16,19,20,21,144,147,179,181,182,256,257,284,285,286,287,300,309,333,340,342,345,346,347,352,353,356,359,366,367,371,372,373,374,376,377,380,382,385,388,390,391,392,393,394,397,398,400,401,404,406,407,417,419,421,435,436,440,442,443,444,446,447,448,450,451,452,454,465,473,483,485,488,489,492,494,496,503,505,507,517,520,522,524,528,531,536,539,540,541,546,547,550,554,556,561,567,568,572,573,577,581,583,586,593,594,597,602,613,614,615,618,622,625,629,637,638,639,640,644,646,647,648,651,655,657,658,660,663,664,673,674,675,681,682,683,684,691,692,703 +0403_00360 10,11,19,20,21,179,180,256,284,285,287,309,333,334,342,345,353,356,357,371,372,381,382,383,385,407,417,421,431,435,441,442,444,447,453,471,491,494,499,517,521,525,536,542,543,545,549,553,554,557,565,568,571,574,575,576,579,580,582,583,585,591,596,598,600,604,607,609,618,619,620,624,626,632,635,638,640,641,642,643,652,656,661,664,665,668,669,672,673,678,679,680,681,682,685,687,689,690,693,699,700,705,709,710,711,736,757,762,799,820,825 +0403_00361 10,11,19,20,21,179,180,256,284,285,287,309,333,334,342,345,353,356,357,371,372,381,382,383,385,407,417,421,431,435,441,442,444,447,453,471,491,494,499,517,521,525,536,542,543,549,553,554,557,565,571,574,575,576,579,580,582,583,585,591,596,598,600,604,607,609,618,619,620,624,626,635,638,640,641,642,643,652,656,661,665,668,669,672,673,678,679,680,681,682,685,687,689,690,693,699,700,705,709,710,711,720,736,757,783,799,820 +0403_00362 10,11,15,19,20,179,180,256,284,285,286,287,300,309,333,334,341,345,352,353,356,357,371,372,377,378,381,385,394,407,417,421,431,435,438,441,442,444,447,450,453,465,471,491,494,503,517,521,525,536,546,547,549,550,553,554,557,565,571,574,575,579,580,581,583,585,593,596,598,600,601,604,608,609,618,619,620,624,625,634,635,638,639,641,642,644,656,661,665,666,668,669,672,673,674,678,679,680,681,684,685,689,690,693,699,705,709,710,711,759,822 +0403_00363 10,11,12,15,16,19,20,21,144,147,179,181,182,256,257,284,285,286,287,300,309,333,340,342,345,346,347,352,353,356,359,366,367,371,372,373,374,376,377,379,380,385,388,390,391,392,394,397,398,404,406,407,417,419,421,435,436,439,442,443,446,447,448,450,451,452,454,465,473,483,485,488,492,496,503,505,507,517,520,522,524,531,539,540,541,546,547,550,556,561,568,572,573,577,583,586,593,594,597,602,613,614,615,618,622,629,637,638,639,640,644,646,647,648,655,657,658,663,664,675,681,683,684,691,692,703 +0403_00364 10,11,19,20,284,285,287,309,333,334,345,353,375,381,407,417,421,431,435,441,442,444,447,453,525,536,554,574,600,618,620,668,672,673 +0403_00365 10,11,15,19,20,21,144,147,256,257,284,285,286,287,300,309,333,342,345,346,347,352,353,356,366,367,371,372,381,382,385,391,393,394,406,407,410,417,421,433,435,437,440,441,442,444,447,449,452,453,463,465,471,477,491,494,499,517,521,525,529,536,537,538,541,542,543,549,550,553,554,557,565,566,567,571,574,575,579,580,583,585,590,593,595,596,598,600,603,604,605,606,607,608,609,614,615,616,620,621,624,627,629,633,634,635,638,641,642,646,647,652,656,657,660,661,665,667,669,672,673,678,679,681,684,685,692,694,695,696,703 +0403_00366 10,11,19,20,179,180,256,284,285,287,309,333,342,345,353,356,371,372,382,383,385,407,417,435,442,447,471,491,499,517,521,525,542,543,549,553,557,565,571,574,575,579,583,585,591,596,600,604,607,609,618,619,620,635,638,641,642,652,656,661,665,668,669,678,679,680,681,682,690,720,783 +0403_00367 10,11,12,15,19,20,144,146,147,179,180,256,257,258,284,285,286,287,300,309,333,334,341,342,345,346,352,353,356,357,358,359,366,371,372,373,374,377,378,381,382,383,385,386,387,388,391,393,394,397,400,401,404,407,417,419,421,431,432,435,436,438,441,442,443,444,446,447,448,450,453,454,465,471,473,483,491,492,496,499,503,507,517,521,522,524,525,528,529,531,536,539,540,541,542,543,546,547,549,550,553,556,557,565,571,574,575,577,578,579,580,583,585,586,591,593,596,598,600,601,604,607,608,609,614,618,619,620,629,634,635,638,641,642,644,652,656,657,658,661,665,666,668,669,678,679,680,681,683,684,685,686,689,690,692,693,696,697,698,699,700,703,704,705,708,709,710,711,713,722,736,759,785,799,822 +0403_00368 10,11,12,15,16,17,19,20,21,144,146,147,151,154,256,257,284,285,286,287,300,309,333,340,341,342,345,346,347,352,353,356,358,359,366,367,374,376,377,379,380,388,390,391,392,394,397,398,404,406,407,417,419,421,432,438,439,440,442,443,444,448,450,451,452,454,465,473,483,485,486,488,492,494,495,496,500,505,507,520,522,524,536,537,539,541,546,548,550,554,561,567,568,570,572,573,581,583,586,593,594,597,603,612,613,614,615,618,625,637,638,639,640,655,657,658,660,663,664,674,675,681,682,683,684,691,692,703 +0403_00369 10,11,12,15,19,20,21,284,285,286,287,300,309,333,334,335,340,342,345,346,347,352,353,366,367,375,381,391,393,394,407,421,440,441,444,452,453,463,529,536,538,541,567,572,580,581,593,614,618,638,639,640,644,646,647,657,660,683,687,709,712 +0403_00370 10,11,15,19,20,34,179,180,256,284,285,286,294,300,309,333,341,345,352,354,356,371,372,377,378,384,385,394,409,415,417,435,438,442,447,450,458,459,460,465,466,471,482,491,503,517,521,525,532,533,534,546,547,550,553,557,565,571,579,583,585,593,596,600,601,604,608,609,619,634,635,641,644,661,665,666,669,678,679,680,684,768,831 +0403_00371 10,11,12,15,19,20,179,181,182,256,257,284,285,286,287,309,333,334,341,342,345,346,347,352,353,356,357,358,359,366,367,371,373,374,375,377,382,383,385,388,391,397,404,407,417,419,421,431,432,436,437,438,442,443,444,446,447,448,449,450,454,462,465,471,473,483,491,492,494,496,498,499,507,521,522,524,525,531,536,539,540,541,542,544,546,549,550,553,554,556,557,565,567,571,572,574,575,578,579,580,582,583,585,586,588,591,593,596,598,600,601,604,607,608,609,614,618,619,620,624,626,629,634,635,638,639,641,642,643,652,656,657,658,660,661,665,666,668,669,672,678,679,680,681,682,683,684,685,686,687,690,692,703,704,709,710,711,713 +0403_00372 10,11,12,15,19,20,179,180,256,284,285,286,287,300,309,333,334,340,342,345,346,347,352,353,356,357,366,367,371,372,375,382,383,385,394,406,407,417,431,435,442,447,471,477,491,499,517,521,525,529,542,543,545,549,553,557,565,566,567,568,571,572,574,575,579,583,585,590,591,593,595,596,600,604,605,607,608,609,618,619,620,627,631,632,635,638,641,642,644,652,656,661,663,664,665,667,668,669,678,679,680,681,682,684,689,690,691,692,697,699,700,702,709,710,711,715,736,762,778,799,825 +0403_00373 10,11,12,19,20,179,180,256,284,285,287,309,333,334,342,345,353,356,357,371,372,381,382,383,385,407,417,421,431,435,441,442,444,447,453,471,491,499,517,521,525,536,542,543,549,553,557,565,571,574,575,579,580,583,585,591,596,598,600,604,607,609,618,619,620,635,638,641,642,652,656,661,665,668,669,678,679,680,681,685,689,690,691,693,694,697,699,700,702,705,706,709,710,711,736,799 +0403_00374 10,11,12,19,20,21,179,180,182,186,256,284,285,287,309,333,340,342,345,347,348,353,356,367,368,371,372,381,382,383,385,406,407,417,435,442,447,471,477,491,499,517,521,525,542,543,549,553,557,564,565,566,568,571,572,574,575,579,583,585,590,591,595,596,600,604,605,607,609,611,615,618,619,620,621,627,633,635,638,640,641,642,652,656,661,662,663,664,665,667,668,669,678,679,680,681,682,690,691,701,702,720,783 +0403_00375 10,11,15,19,20,34,284,285,286,287,294,300,309,333,339,341,345,346,350,352,353,354,366,367,369,375,381,391,393,394,407,413,421,441,444,449,452,453,508,529,536,537,541,567,580,587,603,614,618,638,644,646,647,660 +0403_00376 10,11,12,15,16,19,20,21,179,180,256,284,285,286,287,300,309,333,334,339,341,345,346,352,353,356,357,366,371,372,381,385,391,393,394,407,417,421,431,435,440,441,442,444,447,452,453,471,491,517,521,525,529,536,537,541,553,557,565,567,570,571,579,580,581,583,585,593,596,600,603,604,608,609,612,614,618,619,635,638,639,641,644,646,647,657,660,661,665,669,678,679,680,681,683,684,685,686,687,688,689,690,693,697,699,705,709,710,711 +0403_00377 10,11,15,16,17,19,20,144,146,147,179,181,182,256,257,258,259,284,285,286,287,300,333,341,352,353,356,358,359,360,366,375,376,377,378,379,380,382,385,387,388,389,390,391,392,393,394,397,398,400,401,404,417,419,421,432,438,439,440,442,443,444,450,451,452,454,465,473,483,485,486,488,489,494,495,496,500,505,507,520,522,524,528,531,536,537,539,541,546,548,550,554,556,561,570,573,581,586,594,597,602,603,612,614,622,625,629,637,646,647,648,651,655,658,674,675 +0403_00378 10,11,12,15,16,19,20,21,144,147,179,181,182,256,257,284,285,286,287,300,309,333,340,342,345,346,347,352,353,356,359,366,367,371,372,373,374,376,377,380,382,385,388,390,391,392,393,394,397,398,400,401,404,406,407,417,419,421,435,436,440,442,443,444,446,447,448,450,451,452,454,465,473,483,485,488,489,492,494,496,503,505,507,517,520,522,524,528,531,536,539,540,541,546,547,550,554,556,561,568,572,573,577,581,583,586,593,594,597,602,613,614,615,618,622,625,629,637,638,639,640,644,646,647,648,651,655,657,658,663,664,673,674,675,681,683,684,691,692,703 +0403_00379 10,11,12,15,19,20,21,179,180,181,182,186,256,257,258,284,285,286,287,300,309,333,334,341,342,345,352,353,356,357,358,359,371,372,377,378,381,382,383,385,386,387,388,391,393,394,397,400,401,404,407,417,419,421,431,432,433,435,438,441,442,443,444,447,450,453,454,462,465,471,473,483,491,494,495,496,498,499,503,507,517,521,524,525,528,531,536,537,539,540,542,543,544,546,547,549,550,553,554,556,557,565,567,571,574,575,577,578,579,580,581,583,585,586,588,591,593,596,598,600,601,603,604,607,608,609,614,618,619,620,624,625,629,634,635,638,641,642,644,652,656,657,658,660,661,665,666,668,669,672,673,674,678,679,680,681,684,685,687,688,689,690,693,697,699,700,705,709,710,711,736,759,764,799,822,827 +0403_00380 10,11,15,16,17,144,146,147,179,181,182,256,257,258,259,284,285,286,300,333,341,345,346,352,356,358,359,360,366,371,373,374,376,377,378,379,380,385,387,388,389,390,391,393,394,397,400,401,404,417,419,432,436,438,439,442,443,446,447,448,450,451,454,465,473,483,485,486,488,489,492,496,500,503,505,507,520,522,524,528,529,531,539,540,541,546,547,548,550,556,561,570,573,577,586,594,597,602,612,614,622,629,637,644,655,658,675 +0403_00381 10,11,12,15,16,19,20,144,146,147,179,180,256,257,258,284,285,286,287,300,309,333,334,339,341,342,345,346,352,353,356,357,358,359,366,371,372,373,374,377,378,381,382,383,385,386,387,388,391,393,394,397,400,401,404,407,417,419,421,431,432,435,436,438,441,442,443,444,446,447,448,450,453,454,465,471,473,483,491,492,496,499,503,507,517,521,522,524,525,528,529,531,536,537,539,540,541,542,543,546,547,549,550,553,556,557,565,567,571,574,575,577,578,579,580,583,585,586,591,593,596,600,601,604,607,608,609,614,618,619,620,629,634,635,638,641,642,644,652,656,657,658,661,665,666,668,669,678,679,680,681,683,684,685,689,690,692,693,696,697,698,699,700,703,705,709,710,711,713,722,736,759,785,799,822 +0403_00382 10,11,12,15,16,17,19,20,21,31,144,146,147,151,154,179,181,182,186,189,256,257,258,259,284,285,286,287,300,309,315,333,340,341,342,345,346,347,352,353,356,358,359,360,366,367,374,376,377,378,379,380,382,385,387,388,389,390,391,392,393,394,397,398,400,401,404,406,407,408,412,417,419,421,426,432,438,439,440,442,443,444,448,450,451,452,454,457,465,473,483,485,486,488,489,492,494,495,496,500,505,507,520,522,524,528,531,536,537,539,541,546,548,550,554,556,561,567,568,570,572,573,581,583,586,593,594,597,602,603,612,613,614,615,618,622,625,629,637,638,639,640,648,655,657,658,660,663,664,674,675,681,682,683,684,691,692,703 +0403_00383 10,11,12,15,16,17,19,20,21,144,146,147,151,154,179,181,182,256,257,258,259,284,285,286,287,300,309,333,340,341,342,345,346,347,352,353,356,358,359,360,366,367,374,376,377,378,379,380,382,385,387,388,389,390,391,392,393,394,397,398,400,401,404,406,407,417,419,421,432,438,439,440,442,443,444,448,450,451,452,454,465,473,483,485,486,488,489,492,494,495,496,500,505,507,520,522,524,528,529,531,536,537,539,541,546,548,550,554,556,561,567,568,570,572,573,581,583,586,593,594,597,602,603,612,613,614,615,618,622,625,629,637,638,639,640,647,648,655,657,658,660,663,664,674,675,681,682,683,684,691,692,703 +0403_00384 10,11,15,19,20,21,34,179,184,185,284,285,286,287,300,306,333,342,345,352,353,375,394,417,421,435,440,442,444,447,452,459,460,465,499,525,554,600,644,672 +0403_00385 10,11,12,15,16,17,19,20,21,144,146,147,151,154,179,181,182,256,257,258,259,284,285,286,287,300,309,333,340,341,342,345,346,347,352,353,356,358,359,360,366,367,374,376,377,378,379,380,382,385,387,388,389,390,391,392,393,394,397,398,400,401,404,406,407,417,419,421,432,438,439,440,442,443,444,448,450,451,452,454,465,473,483,485,486,488,489,492,494,495,496,500,505,507,520,522,524,528,531,536,537,539,541,546,548,550,554,556,561,567,568,570,572,573,581,583,586,593,594,597,602,603,612,613,614,615,618,622,625,629,637,638,639,640,648,655,657,658,660,663,664,674,675,681,682,683,684,691,692,703 +0403_00386 10,11,12,15,19,20,179,180,256,284,285,286,287,300,309,333,334,340,342,345,346,347,352,353,356,357,366,367,371,372,375,382,383,385,391,393,394,407,417,431,435,442,447,471,491,499,517,521,525,529,541,542,543,549,553,557,565,567,571,572,574,575,579,583,585,591,593,596,600,604,607,608,609,614,618,619,620,635,638,641,642,644,652,656,660,661,665,668,669,678,679,680,681,684,689,690,691,697,699,702,709,710,711,715,778 +0403_00387 10,11,15,16,19,20,179,181,182,256,257,284,285,286,287,300,333,334,345,346,352,353,356,357,359,366,371,373,374,375,376,377,380,382,385,388,390,391,393,394,397,400,401,404,417,419,421,431,436,440,442,443,444,446,447,448,450,451,452,454,465,473,483,485,488,489,492,494,496,505,507,520,522,524,528,529,531,536,539,541,546,550,554,556,561,573,577,581,586,594,597,600,602,614,622,625,629,637,646,647,648,651,655,658,673,674,675 +0403_00388 10,11,15,16,19,20,179,181,182,284,285,286,287,300,333,334,336,345,346,352,353,366,375,376,391,393,394,421,440,444,452,529,536,541,561,581,594,614,637,644,646,647,648,651,655 +0403_00389 10,11,12,15,19,20,179,181,182,256,257,284,285,286,287,309,333,334,341,342,345,346,347,352,353,356,357,358,359,366,367,371,373,374,375,377,382,383,385,388,391,397,404,407,417,419,431,432,436,438,442,443,446,447,448,450,454,462,465,471,473,483,491,492,496,498,499,507,521,522,524,525,531,539,540,541,542,544,546,549,550,553,556,557,565,567,571,572,574,575,576,578,579,583,585,586,588,591,593,596,600,601,604,607,608,609,614,618,619,620,629,634,635,638,639,640,641,642,652,656,657,658,660,661,665,666,668,669,678,679,680,681,682,683,684,690,692,703,704,709,710,711,713 +0403_00390 10,11,12,19,20,21,179,180,256,284,285,287,309,333,334,342,345,353,356,357,367,371,372,375,381,382,383,385,406,407,417,421,431,435,441,442,444,447,453,471,477,491,499,517,521,525,536,542,543,545,549,553,557,565,566,568,571,574,575,579,580,583,585,590,591,595,596,598,600,604,605,607,609,618,619,620,627,631,632,635,638,641,642,652,656,661,663,664,665,667,668,669,678,679,680,681,685,689,690,691,693,694,697,699,700,701,702,705,706,709,710,711,715,736,762,778,799,825 +0403_00391 10,11,12,15,19,20,284,285,286,287,300,309,333,345,346,352,353,366,381,394,407,421,441,444,453,529,536,580,583,593,618,638,644,680,681,684,685,689,690,693,697,699,705 +0403_00392 10,11,15,16,17,19,20,144,146,147,179,181,182,256,257,258,259,284,285,286,287,300,333,341,352,353,356,358,359,360,366,375,376,377,378,379,380,382,385,387,388,389,390,391,392,393,394,397,398,400,401,404,417,419,421,432,438,439,440,442,443,444,450,451,452,454,465,473,483,485,486,488,489,494,495,496,500,505,507,520,522,524,528,531,536,537,539,541,546,548,550,554,556,561,570,573,581,586,594,597,602,603,612,614,622,625,629,637,646,647,648,651,655,658,674,675 +0403_00393 10,11,15,16,17,144,146,147,179,181,182,256,257,258,259,284,285,286,300,333,341,352,356,358,359,360,366,374,376,377,378,379,380,385,387,388,389,390,391,393,394,397,400,401,404,417,419,432,438,439,442,443,448,450,451,454,465,473,483,485,486,488,489,492,496,500,505,507,520,522,524,528,529,531,539,541,546,548,550,556,561,570,573,586,594,597,602,612,614,622,629,637,655,658,675 +0403_00394 10,11,12,19,20,21,179,180,256,284,285,287,309,333,334,342,345,353,356,357,371,372,381,382,383,385,407,417,421,431,433,435,441,442,444,447,453,463,471,491,499,517,521,525,536,538,542,543,549,553,557,565,571,574,575,579,580,583,585,591,596,598,600,604,607,609,618,619,620,635,638,641,642,652,656,661,665,668,669,678,679,680,681,685,689,690,693,697,699,705,709,710,711,715,778 +0403_00395 10,11,12,15,19,20,21,179,180,256,284,285,286,287,300,309,333,334,342,345,346,352,353,356,357,366,371,372,381,382,383,385,391,393,394,407,417,421,431,435,440,441,442,444,447,452,453,465,471,491,494,499,517,521,525,529,536,537,541,542,543,549,550,553,554,557,565,567,571,574,575,579,580,583,585,591,593,596,598,600,603,604,607,608,609,614,618,619,620,624,629,634,635,638,641,642,646,647,652,656,657,660,661,665,668,669,672,673,678,679,680,681,683,684,685,687,689,690,693,700,705,709,710,711,736,799 +0403_00396 10,11,19,20,179,180,256,284,285,287,309,333,342,345,353,356,371,372,382,383,385,407,417,435,442,447,471,491,499,517,521,525,542,543,545,549,553,557,565,568,571,574,575,576,579,583,585,591,596,600,604,607,609,618,619,620,632,635,638,640,641,642,652,654,656,661,664,665,668,669,678,679,680,681,690,691,702,741,762,804,825 +0403_00397 10,11,15,16,19,179,181,182,256,257,284,285,286,287,300,333,334,345,346,352,353,356,357,359,366,371,372,373,374,377,385,388,391,394,397,404,417,419,421,431,435,436,440,442,443,444,446,447,448,450,452,454,465,471,473,483,491,492,494,496,503,507,517,521,522,524,525,531,536,539,540,541,546,547,550,553,554,556,557,565,571,577,578,579,580,581,583,585,586,593,594,596,598,600,601,604,608,609,614,619,624,625,629,634,635,641,657,658,661,665,666,669,672,673,674,678,679,684,685,696,709,710 +0403_00398 10,11,12,15,16,17,19,34,144,146,147,179,181,182,256,257,258,259,284,285,286,287,294,300,309,333,334,341,345,346,347,352,353,354,356,357,358,359,360,366,367,369,371,373,374,375,376,377,379,380,384,385,388,390,391,392,394,397,398,404,407,413,417,419,422,431,432,436,438,439,442,443,446,447,448,450,451,454,465,473,474,475,476,481,483,485,488,490,491,492,496,501,505,507,508,509,520,522,524,525,531,532,534,539,540,541,546,550,556,557,561,571,572,573,577,583,586,587,593,594,597,600,602,614,618,622,629,635,637,638,642,655,656,657,658,661,666,669,675,679,681,683 +0403_00399 10,11,12,15,16,17,19,20,21,31,144,146,147,151,154,158,161,179,181,182,256,257,258,259,284,285,286,287,300,309,315,333,340,341,342,345,346,347,352,353,356,358,359,360,366,367,374,376,377,378,379,380,385,387,388,389,390,391,392,394,397,398,404,406,407,408,412,417,419,426,432,438,439,442,443,448,450,451,454,457,465,473,483,485,486,488,492,496,500,505,507,520,522,524,531,539,541,546,548,550,556,561,567,568,570,572,573,583,586,593,594,597,602,612,613,614,615,618,622,629,637,638,639,640,655,657,658,660,663,664,675,681,682,683,684,691,692,703 +0403_00400 10,11,15,19,20,34,284,285,286,287,294,300,309,333,339,341,345,346,350,352,353,354,366,369,375,381,391,393,394,407,413,421,440,441,444,452,453,508,529,536,537,541,567,580,587,603,614,618,638,644,646,647,657,660 +0403_00401 10,11,12,15,19,20,21,179,180,256,284,285,286,287,300,309,333,334,345,346,347,352,353,356,357,366,367,371,372,381,385,391,393,394,407,417,421,431,435,440,441,442,444,447,452,453,463,465,471,491,494,517,521,525,529,536,537,538,541,550,553,554,557,560,565,567,568,571,572,579,580,583,585,593,596,598,600,603,604,608,609,614,619,624,629,634,635,641,646,647,657,660,661,664,665,669,672,673,678,679,680,684,685,689,693,705,709,710,711 +0403_00402 10,11,12,15,16,19,20,179,180,256,284,285,286,287,300,309,333,334,339,341,342,345,346,352,353,356,357,366,371,372,377,378,381,385,394,407,417,421,431,433,435,438,441,442,444,447,450,453,465,471,491,494,503,517,521,525,529,536,537,546,547,550,553,554,557,565,567,571,579,580,581,583,585,593,596,598,600,601,604,608,609,618,619,624,625,634,635,638,641,644,661,665,666,669,672,673,674,678,679,680,681,684,685,687,688,689,690,693,697,699,700,705,709,710,711,759,822 +0403_00403 10,19,34,284,285,287,294,345,353,354,375,414,421,444 +0403_00404 10,11,12,15,19,20,179,180,181,182,186,256,257,258,284,285,286,287,309,333,334,341,345,346,352,353,356,357,358,359,366,371,372,373,374,377,378,381,385,386,387,388,391,397,404,407,417,419,421,431,432,435,436,438,441,442,443,444,446,447,448,450,453,454,465,471,473,483,491,492,494,496,503,507,517,521,522,524,525,531,536,539,540,541,546,547,549,550,553,554,556,557,565,571,574,575,577,578,579,580,583,585,586,593,596,598,600,601,604,608,609,614,618,619,620,624,629,634,635,638,641,642,656,657,658,661,665,666,668,669,672,673,678,679,680,681,683,684,685,686,689,690,693,697,698,699,705,709,710,711,713,759,822 +0403_00405 10,11,19,20,284,285,287,309,333,334,336,340,342,345,347,353,367,375,381,407,421,441,444,453,463,536,538,568,572,580,583,618,638,664,681,685,709,710 +0403_00406 10,11,19,20,284,285,287,309,333,334,336,340,342,345,347,353,367,375,381,407,421,441,444,453,463,536,538,568,572,580,583,618,638,664,681,685,709,710 +0403_00407 10,11,19,20,284,285,287,309,333,334,336,340,342,345,347,353,367,375,381,407,421,441,444,453,463,536,538,568,572,580,583,618,638,664,681,685,709,711 +0403_00408 10,11,12,19,20,21,179,180,256,284,285,287,309,333,334,342,345,353,356,357,367,371,372,375,381,382,383,385,406,407,417,421,431,435,441,442,444,447,453,471,477,491,494,499,517,521,525,536,542,543,549,553,554,557,565,566,571,574,575,576,579,580,582,583,585,590,595,596,598,600,604,605,607,609,618,619,620,624,626,627,635,638,640,641,642,643,652,654,656,661,665,667,668,669,672,678,679,680,681,685,689,690,691,693,699,701,702,705,709,710,711,741,757,804,820 +0403_00409 10,11,15,19,20,284,285,286,287,300,309,333,334,345,346,352,353,366,375,381,391,393,394,407,417,421,431,435,440,441,442,444,447,452,453,465,525,529,536,537,541,554,567,600,603,614,646,647,657,660,672,673 +0403_00410 10,11,12,15,19,179,180,256,284,285,286,287,300,309,333,334,342,345,346,352,353,356,357,366,371,372,382,383,385,394,407,417,431,435,442,447,471,491,499,517,521,525,529,542,543,549,553,557,565,571,574,575,579,583,585,591,593,596,600,604,607,608,609,618,619,620,635,638,641,642,644,652,656,661,665,668,669,678,679,680,681,684,689,690,697,709,710,711,715,778 +0403_00411 10,11,15,19,20,284,285,286,287,300,309,333,334,336,345,346,352,353,366,375,381,391,393,394,407,421,440,441,444,452,453,529,536,537,541,567,580,593,603,614,644,646,647,657,660,709 +0403_00412 10,11,12,19,20,21,22,179,180,182,186,189,193,256,257,258,284,285,287,309,333,334,340,342,345,347,348,353,356,357,367,368,371,372,381,382,383,385,386,406,407,410,417,421,431,433,435,441,442,444,447,453,471,477,491,494,499,517,521,525,536,542,543,545,549,553,554,557,564,565,566,568,571,572,574,575,576,579,580,582,583,585,590,591,595,596,598,600,604,605,607,609,611,615,618,619,620,621,623,624,626,627,631,632,633,635,638,640,641,642,643,652,654,656,661,662,663,664,665,667,668,669,672,673,678,679,680,681,682,685,687,689,690,691,693,694,695,697,699,700,701,702,705,706,707,709,710,711,715,720,736,741,757,762,778,783,799,804,820,825 +0403_00413 10,11,12,19,20,179,180,256,284,285,287,309,333,334,342,345,353,356,357,371,372,381,385,407,417,421,431,433,435,441,442,444,447,453,463,471,491,494,517,521,525,536,538,553,554,557,565,571,579,580,583,585,596,598,600,604,609,618,619,624,635,638,641,642,656,661,665,669,672,673,678,679,680,681,685,689,690,693,697,699,705,709,710,711 +0403_00414 10,11,12,15,16,19,144,146,147,179,180,256,257,258,284,285,286,287,300,309,333,334,341,342,345,346,352,353,356,357,358,359,366,371,372,373,374,377,378,382,383,385,386,387,388,391,393,394,397,400,401,404,407,417,419,431,432,435,436,438,442,443,446,447,448,450,454,465,471,473,483,491,492,496,499,503,507,517,521,522,524,525,528,529,531,539,540,541,542,543,546,547,549,550,553,556,557,565,571,574,575,577,578,579,583,585,586,591,593,596,600,601,604,607,608,609,614,618,619,620,629,634,635,638,641,642,644,652,656,657,658,661,665,666,668,669,678,679,680,681,683,684,689,690,692,697,698,699,700,703,709,710,711,713,722,736,759,785,799,822 +0403_00415 1,10,11,12,15,19,20,179,180,256,284,285,286,287,300,309,333,334,339,341,345,346,352,353,356,357,366,371,372,381,385,394,407,417,421,431,435,441,442,444,447,453,471,491,517,521,525,529,536,537,553,557,565,567,571,579,580,583,585,593,596,600,604,608,609,618,619,635,638,641,644,661,665,669,678,679,680,681,684,685,689,690,693,697,699,705,709,710,711 +0403_00416 10,11,12,13,15,16,17,19,20,21,144,146,147,151,153,154,158,160,161,256,257,284,285,286,287,300,333,339,341,345,346,352,353,356,358,359,366,371,373,374,376,377,380,388,390,391,392,393,394,397,400,401,404,417,419,421,432,436,438,440,442,443,444,446,447,448,450,451,452,454,473,483,485,486,488,489,491,492,496,500,503,505,507,520,522,524,528,529,536,537,539,540,541,546,547,548,557,561,570,571,573,580,583,586,593,594,596,597,600,603,608,609,612,614,637,641,644,646,647,655,657,658,666,675,684,685,686,695,696 +0403_00417 10,11,12,15,16,17,19,20,144,146,147,179,181,182,256,257,258,259,284,285,286,287,300,333,341,352,353,356,358,359,360,366,375,376,377,378,379,380,382,385,387,388,389,390,391,392,393,394,397,398,400,401,404,417,419,421,432,438,439,440,442,443,444,450,451,452,454,465,473,483,485,486,488,489,494,495,496,500,505,507,520,522,524,528,531,536,537,539,541,546,548,550,554,556,561,570,573,581,586,594,597,602,603,612,614,622,625,629,637,646,647,648,651,655,658,674,675 +0403_00418 10,11,12,15,16,19,20,21,144,147,179,181,182,256,257,284,285,286,287,300,309,333,334,340,342,345,346,347,352,353,356,357,359,366,367,371,373,374,375,376,377,380,382,385,388,390,391,392,393,394,397,398,400,401,404,406,407,417,419,421,431,436,440,442,443,444,446,447,448,450,451,452,454,465,473,483,485,488,489,492,494,496,505,507,520,522,524,528,531,536,539,541,546,550,554,556,561,568,572,573,577,581,583,586,593,594,597,600,602,613,614,615,618,622,625,629,637,638,639,640,646,647,648,651,655,657,658,663,664,673,674,675,681,683,684,691,692,703 +0403_00419 10,11,12,15,16,17,19,20,21,31,144,146,147,151,154,179,181,182,186,189,256,257,258,259,284,285,286,287,300,309,315,333,340,341,342,345,346,347,352,353,356,358,359,360,366,367,374,376,377,378,379,380,385,387,388,389,390,391,392,394,397,398,404,406,407,408,412,417,419,426,432,438,439,442,443,448,450,451,454,457,465,473,483,485,486,488,492,496,500,505,507,520,522,524,531,539,541,546,548,550,556,561,567,568,570,572,573,583,586,593,594,597,602,612,613,614,615,618,622,629,637,638,639,640,655,657,658,660,663,664,675,681,682,683,684,691,692,703 +0403_00420 10,11,15,19,20,34,144,149,150,179,180,256,284,285,286,287,294,300,306,333,334,345,352,353,354,356,357,371,372,384,385,394,415,417,421,431,435,440,442,444,447,452,458,460,465,466,471,484,491,494,517,521,525,532,533,536,550,553,554,557,565,571,579,580,583,585,593,596,598,600,604,608,609,619,624,634,635,641,661,665,669,672,673,678,679,680,684,685,689,693,705,709,710,711,758,821 +0403_00421 10,11,15,19,20,179,180,256,284,285,286,287,300,302,309,333,334,342,345,352,353,356,357,371,372,382,383,385,394,396,407,417,421,431,435,440,442,444,447,452,465,471,491,494,499,515,517,521,525,536,542,543,549,550,553,554,557,565,571,574,575,579,580,582,583,585,591,593,596,598,600,604,607,608,609,618,619,620,624,626,634,635,638,639,641,642,643,652,656,661,665,668,669,672,673,678,679,680,681,684,685,689,690,693,699,705,709,710,711,757,820 +0403_00422 10,11,12,15,19,179,180,256,284,285,286,287,300,309,333,334,342,345,346,352,353,356,357,366,371,372,375,382,383,385,391,393,394,407,417,431,435,442,447,471,491,499,517,521,525,529,541,542,543,549,553,557,565,571,574,575,579,583,585,591,593,596,600,604,607,608,609,614,618,619,620,635,638,641,642,644,652,656,661,665,668,669,678,679,680,681,684,689,690,697,709,710,711,715,778 +0403_00423 10,11,12,15,19,20,179,180,256,284,285,286,287,300,309,333,334,342,345,346,352,353,356,357,366,367,371,372,375,382,383,385,394,406,407,417,431,435,442,447,471,477,491,499,517,521,525,529,542,543,545,549,553,557,565,566,568,571,574,575,579,583,585,590,591,593,595,596,600,604,605,607,608,609,618,619,620,627,631,632,635,638,641,642,644,652,656,661,663,664,665,667,668,669,678,679,680,681,684,689,690,692,697,699,700,709,710,711,715,736,762,778,799,825 +0403_00424 1,10,11,12,15,19,20,179,180,256,284,285,286,287,300,309,333,334,345,346,352,353,356,357,366,371,372,381,385,391,393,394,407,417,421,431,435,440,441,442,444,447,452,453,465,471,491,494,517,521,525,529,536,537,541,550,553,554,557,565,567,571,579,580,583,585,593,596,598,600,603,604,608,609,614,619,624,629,634,635,641,646,647,657,660,661,665,669,672,673,678,679,680,684,685,689,693,705,709,710,711 +0403_00425 10,11,12,15,16,17,19,20,21,144,146,147,151,154,179,181,182,256,257,258,259,284,285,286,287,300,309,333,340,341,342,345,346,347,352,353,356,358,359,360,366,367,374,376,377,378,379,380,385,387,388,389,390,391,392,394,397,398,404,406,407,417,419,432,438,439,442,443,448,450,451,454,465,473,483,485,486,488,492,496,500,505,507,520,522,524,531,539,541,546,548,550,556,561,567,568,570,572,573,583,586,593,594,597,602,612,613,614,615,618,622,629,637,638,639,640,655,657,658,660,663,664,675,681,682,683,684,691,692,703 +0403_00426 10,11,12,19,20,179,180,256,284,285,287,309,333,334,342,345,353,356,357,371,372,381,382,383,385,407,417,421,431,435,441,442,444,447,453,471,491,499,517,521,525,536,542,543,549,553,557,565,571,574,575,579,580,583,585,591,596,598,600,604,607,609,618,619,620,635,638,641,642,652,656,661,665,668,669,678,679,680,681,682,685,687,689,690,693,697,699,705,709,710,711,757,820 +0403_00427 1,10,11,12,15,19,20,144,146,147,179,180,256,257,258,284,285,286,287,300,309,333,334,341,345,346,352,353,356,357,358,359,366,371,372,373,374,377,378,381,385,386,387,388,391,393,394,397,400,401,404,407,417,419,421,431,432,435,436,438,441,442,443,444,446,447,448,450,453,454,465,471,473,483,491,492,496,503,507,517,521,522,524,525,528,529,531,536,539,540,541,546,547,550,553,556,557,565,571,577,578,579,580,583,585,586,593,596,598,600,601,604,608,609,614,618,619,629,634,635,638,641,642,644,656,657,658,661,665,666,669,678,679,680,681,683,684,685,686,689,690,692,693,696,697,698,699,703,704,705,708,709,710,711,713,759,822 +0403_00428 10,11,19,20,179,180,256,284,285,287,309,333,334,342,345,347,353,356,357,367,371,372,382,383,385,407,417,421,431,435,437,442,444,447,449,471,491,494,499,517,521,525,536,542,543,549,553,554,557,565,571,574,575,579,580,583,585,591,596,598,600,604,607,609,618,619,620,624,635,638,641,642,652,656,661,665,668,669,672,673,678,679,680,681,685,689,690,693,694,705,706,709,710,711,715,778 +0403_00429 10,11,15,16,19,179,181,182,256,257,284,285,286,287,300,333,334,345,346,352,353,356,357,359,366,371,372,373,374,375,377,385,388,391,393,394,397,404,417,419,421,431,435,436,440,442,443,444,446,447,448,450,452,454,465,471,473,483,491,492,494,496,503,507,517,521,522,524,525,529,531,536,539,540,541,546,547,550,553,554,556,557,565,571,577,578,579,580,581,583,585,586,593,594,596,598,600,601,604,608,609,614,619,624,625,629,634,635,641,647,657,658,661,665,666,669,672,673,674,678,679,684,685,696,709,710 +0403_00430 10,11,12,15,16,19,20,21,179,180,256,284,285,286,287,300,302,309,333,334,339,341,345,346,352,353,356,357,366,371,372,377,378,381,385,394,396,402,407,417,421,424,431,435,438,441,442,444,447,450,453,455,456,465,471,491,503,515,517,521,525,529,536,537,546,547,550,553,557,559,565,567,571,579,580,583,585,593,596,600,601,604,608,609,618,619,634,635,638,641,644,661,665,666,669,678,679,680,681,684,685,689,690,693,697,699,705,709,710,711,717,780 +0403_00431 10,11,12,15,19,20,179,180,181,182,186,256,257,258,284,285,286,287,300,309,333,334,341,342,345,352,353,356,357,358,359,371,372,377,378,381,382,383,385,386,387,388,391,393,394,397,400,401,404,407,417,419,421,431,432,433,435,438,441,442,443,444,447,450,453,454,462,465,471,473,483,491,494,495,496,503,507,517,521,524,525,528,531,536,537,539,540,546,547,549,550,553,554,556,557,565,567,571,574,575,577,578,579,580,581,583,585,586,593,596,598,600,601,603,604,608,609,614,618,619,620,624,625,629,634,635,638,641,642,644,656,657,658,660,661,665,666,668,669,672,673,674,678,679,680,681,684,685,687,688,689,690,693,697,699,700,705,709,710,711,759,822 +0403_00432 10,11,12,15,19,20,21,179,181,182,256,257,284,285,286,287,309,333,334,341,342,345,346,347,352,353,356,357,358,359,366,367,371,373,374,375,377,381,382,383,385,388,391,397,404,407,417,419,421,431,432,436,438,441,442,443,444,446,447,448,450,453,454,462,465,471,473,483,491,492,494,496,498,499,507,521,522,524,525,531,536,539,540,541,542,544,546,549,550,553,554,556,557,565,567,571,572,574,575,576,578,579,580,582,583,585,586,588,591,593,596,598,600,601,604,607,608,609,614,618,619,620,624,626,629,634,635,638,639,640,641,642,643,652,656,657,658,660,661,665,666,668,669,672,678,679,680,681,682,683,684,685,686,687,690,692,703,704,709,710,711,713 +0403_00433 10,11,12,15,19,20,179,180,256,284,285,286,287,300,309,333,341,342,345,352,353,356,371,372,375,377,378,382,383,385,391,393,394,407,417,421,435,438,440,442,444,447,450,452,465,471,491,496,499,503,517,521,525,542,543,546,547,549,550,553,557,565,571,574,575,579,583,585,586,591,593,596,600,601,604,607,608,609,614,618,619,620,629,634,635,638,641,642,644,646,652,656,657,658,661,665,666,668,669,678,679,680,681,683,684,690,722,785 +0403_00434 1,10,11,12,15,16,19,20,144,146,147,179,180,256,257,258,284,285,286,287,300,309,333,334,339,341,345,346,352,353,356,357,358,359,366,371,372,373,374,377,378,381,385,386,387,388,391,393,394,397,400,401,404,407,417,419,421,431,432,435,436,438,441,442,443,444,446,447,448,450,453,454,465,471,473,483,491,492,496,503,507,517,521,522,524,525,528,529,531,536,537,539,540,541,546,547,550,553,556,557,565,567,571,577,578,579,580,583,585,586,593,596,600,601,604,608,609,614,618,619,629,634,635,638,641,644,657,658,661,665,666,669,678,679,680,681,684,685,689,690,692,693,696,697,698,699,700,703,705,709,710,711,713,759,822 +0403_00435 10,11,12,15,19,20,21,179,180,256,284,285,286,287,300,309,333,334,342,345,346,352,353,356,357,366,371,372,381,382,383,385,391,393,394,407,417,421,431,435,440,441,442,444,447,452,453,465,471,491,494,499,517,521,525,529,536,537,541,542,543,549,550,553,554,557,565,567,571,574,575,579,580,582,583,585,591,593,596,598,600,603,604,607,608,609,614,618,619,620,624,626,629,634,635,638,639,641,642,643,646,647,652,656,657,660,661,665,668,669,672,673,678,679,680,681,684,685,689,690,693,699,705,709,710,711,757,820 +0403_00436 10,11,19,20,284,285,287,309,333,334,336,342,345,353,375,381,407,421,433,441,444,453,463,536,538,580,583,618,638,681,685,709,710 +0403_00437 10,11,12,15,19,20,144,146,147,179,180,256,257,258,284,285,286,287,300,309,333,334,341,345,346,352,353,356,357,358,359,366,371,372,373,374,377,378,381,385,386,387,388,391,393,394,397,400,401,404,407,417,419,421,431,432,435,436,438,441,442,443,444,446,447,448,450,453,454,465,471,473,483,491,492,496,503,507,517,521,522,524,525,528,529,531,536,539,540,541,546,547,550,553,556,557,565,571,577,578,579,580,583,585,586,593,596,598,600,601,604,608,609,614,618,619,629,634,635,638,641,642,644,656,657,658,661,665,666,669,678,679,680,681,683,684,685,686,689,690,692,693,696,697,698,699,703,704,705,708,709,710,711,713,759,822 +0403_00438 10,11,12,15,19,20,21,34,144,146,147,179,180,256,257,258,284,285,286,287,300,309,333,334,341,342,345,346,352,353,356,357,358,359,366,371,372,373,374,377,378,382,383,385,386,387,388,391,393,394,397,400,401,404,409,417,419,431,432,435,436,438,442,443,446,447,448,450,454,459,460,462,465,471,473,483,491,492,496,498,499,503,507,517,521,522,524,525,528,529,531,539,540,541,542,543,544,546,547,549,550,553,556,557,565,567,571,574,575,577,578,579,583,585,586,593,596,600,601,604,607,608,609,614,619,620,629,634,635,638,639,641,642,644,652,653,656,657,658,660,661,665,666,669,678,679,680,681,684,689,690,697,699,709,710,711,759,822 +0403_00439 10,11,12,19,20,179,180,256,284,285,287,309,333,334,342,345,353,356,357,371,372,381,382,383,385,407,417,421,431,435,441,442,444,447,453,471,491,499,517,521,525,536,542,543,549,553,557,565,571,574,575,579,580,583,585,591,596,600,604,607,609,618,619,620,635,638,641,642,652,656,661,665,668,669,678,679,680,681,685,689,690,693,697,699,705,709,710,711,715,778 +0403_00440 10,11,12,15,16,19,20,144,146,147,179,180,256,257,258,284,285,286,287,300,309,333,334,339,341,345,346,352,353,356,357,358,359,366,371,372,373,374,377,378,381,385,386,387,388,391,393,394,397,400,401,404,407,417,419,421,431,432,435,436,438,441,442,443,444,446,447,448,450,453,454,465,471,473,483,491,492,496,503,507,517,521,522,524,525,528,529,531,536,537,539,540,541,546,547,550,553,556,557,565,567,571,577,578,579,580,583,585,586,593,596,600,601,604,608,609,614,618,619,629,634,635,638,641,644,657,658,661,665,666,669,678,679,680,681,684,685,689,690,692,693,696,697,698,699,700,703,705,709,710,711,713,759,822 +0403_00441 10,11,12,15,19,20,144,146,147,179,180,256,257,258,284,285,286,287,300,309,333,334,340,341,342,345,346,347,352,353,356,357,358,359,366,367,371,372,373,374,377,378,381,385,386,387,388,391,393,394,397,400,401,404,407,417,419,421,431,432,435,436,438,441,442,443,444,446,447,448,450,453,454,463,465,471,473,483,491,492,496,503,507,517,521,522,524,525,528,529,531,536,538,539,540,541,546,547,550,553,556,557,565,568,571,572,577,578,579,580,583,585,586,593,596,600,601,604,608,609,614,618,619,629,634,635,638,641,642,644,656,657,658,661,664,665,666,669,678,679,680,681,683,684,685,689,690,692,693,696,697,698,699,700,703,704,705,709,710,711,713,759,822 +0403_00442 10,11,15,16,19,20,284,285,286,287,300,333,339,341,345,346,352,353,366,375,381,391,393,394,421,440,441,444,452,453,529,536,537,541,567,570,603,612,614,644,646,647,657,660 +0403_00443 10,11,12,15,16,19,20,21,179,180,256,284,285,286,287,300,309,333,334,339,341,345,346,352,353,356,357,366,371,372,381,385,391,393,394,407,417,421,431,435,440,441,442,444,447,452,453,471,491,517,521,525,529,536,537,541,553,557,565,567,571,579,580,583,585,593,596,598,600,603,604,608,609,614,618,619,635,638,641,644,646,647,657,660,661,665,669,678,679,680,681,684,685,686,689,692,693,694,695,696,697,705,709,710,711 +0403_00444 10,11,15,16,17,19,20,144,146,147,179,181,182,256,257,258,259,284,285,286,287,300,333,341,352,353,356,358,359,360,366,374,375,376,377,378,379,380,382,385,387,388,389,390,391,392,393,394,397,398,400,401,404,417,419,421,432,438,439,440,442,443,444,448,450,451,452,454,465,473,483,485,486,488,489,492,494,495,496,500,505,507,520,522,524,528,531,536,537,539,541,546,548,550,554,556,561,570,573,581,586,594,597,602,603,612,614,622,625,629,637,646,647,648,651,655,658,674,675 +0403_00445 10,11,12,15,16,19,20,144,146,147,284,285,286,287,300,309,333,339,341,345,346,352,353,366,375,376,381,391,393,394,407,421,441,444,452,453,529,536,541,561,570,580,583,593,612,614,618,637,638,644,646,647,655,680,681,684,685,689,690,693,697,699,705 +0403_00446 10,11,15,19,20,179,180,256,284,285,286,287,302,309,333,341,342,345,352,353,356,371,372,377,378,382,383,385,396,402,407,417,424,435,438,442,447,450,455,456,465,471,491,499,503,515,517,521,525,542,543,546,547,549,550,553,557,559,565,571,574,575,579,583,585,591,593,596,600,601,604,607,608,609,618,619,620,634,635,638,641,642,652,656,661,665,666,668,669,678,679,680,681,683,684,690,722,785 +0403_00447 10,11,12,15,19,20,144,146,147,179,180,256,257,258,284,285,286,287,300,309,333,334,341,342,345,346,352,353,356,357,358,359,366,367,371,372,373,374,375,377,378,381,382,383,385,386,387,388,391,393,394,397,400,401,404,406,407,417,419,421,431,432,435,436,438,441,442,443,444,446,447,448,450,453,454,465,471,473,477,483,491,492,496,499,503,507,517,521,522,524,525,528,529,531,536,539,540,541,542,543,546,547,549,550,553,556,557,565,566,571,574,575,577,578,579,580,583,585,586,590,593,595,596,598,600,601,604,605,607,608,609,614,618,619,620,627,629,634,635,638,641,642,644,652,656,657,658,661,665,666,667,669,678,679,680,681,683,684,685,686,689,690,692,693,696,697,698,699,700,703,704,705,708,709,710,711,713,722,736,759,785,799,822 +0403_00448 10,11,12,19,20,179,180,256,284,285,287,309,333,334,342,345,347,353,356,357,367,371,372,375,382,383,385,406,407,417,421,431,435,437,442,444,447,449,471,477,491,494,499,517,521,525,536,542,543,545,549,553,554,557,565,566,568,571,574,575,579,580,583,585,590,591,595,596,598,600,604,605,607,609,618,619,620,624,627,631,632,635,638,641,642,652,656,661,663,664,665,667,668,669,672,673,678,679,680,681,685,687,689,690,693,694,700,705,706,709,710,711,715,736,762,778,799,825 +0403_00449 10,11,12,19,20,21,179,180,256,284,285,287,309,333,334,342,345,353,356,357,367,371,372,375,381,382,383,385,406,407,417,421,431,435,441,442,444,447,453,471,477,491,499,517,521,525,536,542,543,545,549,553,557,565,566,568,571,574,575,579,580,583,585,590,595,596,598,600,604,605,607,609,618,619,620,627,631,635,638,641,642,652,656,661,663,665,667,669,678,679,680,681,685,689,690,691,693,694,697,699,700,701,702,705,706,709,710,711,715,736,762,778,799,825 +0403_00450 10,11,15,16,17,19,20,144,146,147,179,181,182,256,257,258,259,284,285,286,287,300,333,341,352,353,356,358,359,360,366,374,375,376,377,378,379,380,382,385,387,388,389,390,391,392,393,394,397,398,400,401,404,417,419,421,432,438,439,440,442,443,444,448,450,451,452,454,465,473,483,485,486,488,489,492,494,495,496,500,505,507,520,522,524,528,529,531,536,537,539,541,546,548,550,554,556,561,570,573,581,586,594,597,602,603,612,614,622,625,629,637,646,647,648,651,655,658,674,675 +0403_00451 10,11,19,20,34,179,180,256,284,285,294,309,333,334,345,354,356,357,371,372,375,384,385,409,415,417,431,435,442,447,458,459,460,466,471,482,491,517,521,525,532,533,553,557,565,571,579,583,585,596,600,604,609,619,635,641,661,665,669,678,679,680,689,709,710,711,716,779 +0403_00452 10,11,12,13,15,16,17,18,19,20,21,22,31,32,144,146,147,151,154,179,180,181,182,184,185,186,191,192,193,200,256,257,258,259,260,284,285,286,287,300,309,315,333,334,340,341,342,345,346,347,352,353,356,357,358,359,360,366,367,371,372,374,375,376,377,378,379,380,382,385,387,388,389,390,391,392,393,394,397,398,400,401,404,406,407,408,412,417,419,421,426,431,432,435,438,439,440,442,443,444,447,448,450,451,452,454,457,465,471,473,483,485,486,488,489,491,492,495,496,500,503,505,507,520,521,522,524,525,528,531,536,537,539,540,541,546,547,548,550,553,556,557,561,565,567,568,570,571,572,573,577,578,579,581,583,585,586,593,594,596,597,600,601,602,603,604,608,609,612,613,614,615,618,619,622,629,634,635,637,638,639,640,641,646,648,651,655,657,658,660,661,663,664,665,666,669,675,678,679,680,681,682,683,684,689,691,692,697,703,709,710,711,713,717,738,756,771,780,801,819,834 +0403_00453 10,11,12,15,19,20,284,285,286,287,300,309,333,334,336,339,341,345,346,352,353,366,375,381,391,393,394,407,421,440,441,444,452,453,529,536,537,541,567,580,583,593,603,614,618,638,644,646,647,657,660,681,685,709,710 +0403_00454 10,11,12,19,20,21,179,180,182,186,256,284,285,287,309,333,334,340,342,345,347,348,353,356,357,367,368,371,372,375,381,382,383,385,406,407,417,421,431,435,441,442,444,447,453,463,471,477,491,499,517,521,525,536,538,542,543,549,553,557,564,565,566,568,571,572,574,575,579,580,582,583,585,590,595,596,600,604,605,606,607,609,611,615,618,619,620,621,627,633,635,638,640,641,642,643,652,656,661,662,663,664,665,667,669,678,679,680,681,682,685,687,689,690,691,693,694,701,702,706,709,710,711,715,778 +0403_00455 10,11,12,15,19,20,179,180,256,284,285,286,287,300,309,333,334,345,346,352,353,356,357,366,371,372,381,385,391,393,394,407,417,421,431,435,440,441,442,444,447,452,453,471,491,517,521,525,529,536,537,541,553,557,565,567,571,579,580,583,585,593,596,598,600,603,604,608,609,614,619,635,641,644,646,647,657,660,661,665,669,678,679,680,684,685,689,693,697,705,709,710,711 +0403_00456 10,11,12,19,20,179,180,256,284,285,287,333,334,345,347,353,356,357,367,371,372,375,381,385,406,417,421,431,435,441,442,444,447,453,471,491,517,521,525,549,553,557,565,571,574,575,579,583,585,595,596,600,604,605,609,615,619,620,635,638,641,642,656,661,665,667,669,678,679,680,681,689,690,699,709,710,711 +0403_00457 10,11,12,19,20,21,179,180,185,186,187,193,256,258,284,285,287,309,333,334,340,342,345,347,353,356,357,367,371,372,382,383,385,406,407,417,431,435,442,447,471,477,491,499,517,521,525,542,543,545,549,553,557,565,566,568,571,572,574,575,576,579,583,585,590,591,595,596,600,604,605,607,609,615,618,619,620,621,627,632,633,635,638,640,641,642,652,654,656,661,663,664,665,667,668,669,678,679,680,681,682,689,690,691,697,698,699,700,701,702,709,710,711,715,736,741,757,762,778,799,804,820,825 +0403_00458 10,11,12,15,19,20,179,180,256,284,285,286,287,300,309,333,334,345,346,352,353,356,357,366,371,372,375,381,385,391,393,394,407,417,421,431,435,440,441,442,444,447,452,453,465,471,491,494,517,521,525,529,536,537,541,550,553,554,557,565,567,571,579,580,583,585,593,596,598,600,603,604,608,609,614,619,624,629,634,635,641,646,647,657,660,661,665,669,672,673,678,679,680,684,685,689,693,697,705,709,710,711,713,756,819 +0403_00459 10,11,12,15,16,17,19,20,144,146,147,151,154,179,181,182,256,257,258,259,284,285,286,287,300,309,333,340,341,342,345,346,347,352,353,356,358,359,360,366,367,374,375,376,377,378,379,380,385,387,388,389,390,391,392,394,397,398,404,406,407,417,419,432,438,439,442,443,448,450,451,454,465,473,483,485,486,488,492,496,500,505,507,520,522,524,531,539,541,546,548,550,556,561,567,568,570,572,573,583,586,593,594,597,602,612,613,614,615,618,622,629,637,638,639,640,655,657,658,660,663,664,675,681,683,684 +0403_00460 10,11,12,15,19,179,180,256,284,285,286,287,300,309,333,334,340,342,345,346,347,352,353,356,357,366,367,371,372,385,394,407,417,431,435,442,447,471,491,517,521,525,529,549,553,557,565,567,571,572,574,575,579,583,585,593,596,600,604,608,609,618,619,620,635,638,641,642,644,656,661,665,668,669,678,679,680,681,684,689,690,697,699,709,710,711 +0403_00461 10,11,12,19,20,21,179,180,182,186,256,284,285,287,309,333,334,340,342,345,347,348,353,356,357,367,368,371,372,381,382,383,385,406,407,417,431,435,442,447,471,477,491,499,517,521,525,542,543,549,553,557,564,565,566,568,571,572,574,575,576,579,583,585,590,595,596,600,604,605,607,609,611,615,618,619,620,621,627,633,635,638,640,641,642,652,656,661,662,663,664,665,667,668,669,678,679,680,681,682,689,690,691,699,701,702,709,710,711,757,820 +0403_00462 10,11,19,20,179,180,256,284,285,287,309,333,334,342,345,347,353,356,357,367,371,372,382,383,385,407,417,431,435,442,447,471,491,499,517,521,525,542,543,549,553,557,565,571,572,574,575,579,583,585,591,596,600,604,607,609,618,619,620,635,638,641,642,652,656,661,665,668,669,678,679,680,681,682,689,690,699,700,709,710,711,736,799 +0403_00463 10,11,12,19,20,21,179,180,256,284,285,287,309,333,334,342,345,353,356,357,367,371,372,375,381,382,383,385,406,407,417,421,431,435,441,442,444,447,453,471,477,491,494,499,517,521,525,536,542,543,549,553,554,557,565,566,571,574,575,576,579,580,582,583,585,590,591,595,596,598,600,604,605,607,609,618,619,620,624,626,627,635,638,640,641,642,643,652,656,661,665,667,668,669,672,673,678,679,680,681,682,685,687,689,690,693,699,700,705,709,710,711,720,736,757,783,799,820 +0403_00464 10,11,19,20,179,180,256,284,285,287,309,333,342,345,353,356,371,372,382,383,385,407,417,435,442,447,471,491,499,517,521,525,542,543,545,549,553,557,565,568,571,574,575,579,583,585,591,596,600,604,607,609,618,619,620,632,635,638,641,642,652,656,661,664,665,668,669,678,679,680,681,690,762,825 +0403_00465 10,11,19,20,21,34,179,180,256,284,285,287,309,333,334,342,345,353,356,357,371,372,375,382,383,385,409,417,431,435,442,447,459,460,471,491,499,517,521,525,542,543,549,553,557,565,571,574,575,579,583,585,596,600,604,607,609,619,620,635,638,641,642,652,656,661,665,669,678,679,680,681,689,690,709,710,711,715,778 +0403_00466 10,11,12,15,16,17,19,20,21,144,146,147,151,154,179,181,182,256,257,258,259,284,285,286,287,300,309,333,340,341,342,345,346,347,352,353,356,358,359,360,366,367,374,375,376,377,378,379,380,385,387,388,389,390,391,392,394,397,398,404,406,407,417,419,432,438,439,442,443,448,450,451,454,465,473,483,485,486,488,489,492,496,500,505,507,520,522,524,531,539,541,546,548,550,556,561,567,568,570,572,573,583,586,593,594,597,602,612,613,614,615,618,622,629,637,638,639,640,655,657,658,660,663,664,675,681,682,683,684,691,692,703 +0403_00467 10,11,12,15,19,144,146,147,179,183,256,257,284,285,286,287,300,333,334,341,342,345,346,352,353,356,357,358,359,366,371,372,373,374,377,385,388,391,393,394,397,400,401,404,417,419,421,431,432,433,435,436,438,442,443,444,446,447,448,450,454,465,471,473,483,491,492,494,496,503,507,517,521,522,524,525,528,529,531,536,539,540,541,546,547,550,553,554,556,557,565,571,577,578,579,580,581,583,585,586,593,596,598,601,604,608,609,614,624,625,629,634,635,641,644,657,658,661,665,666,669,672,673,674,678,679,680,684,685,686,689,693,696,697,705,708,709,710,711,822 +0403_00468 10,11,12,15,19,144,146,147,179,180,256,257,258,284,285,286,287,300,309,333,334,341,342,345,346,352,353,356,357,358,359,366,371,372,373,374,377,378,382,383,385,386,387,388,391,393,394,397,400,401,404,407,417,419,431,432,435,436,438,442,443,446,447,448,450,454,465,471,473,483,491,492,496,499,503,507,517,521,522,524,525,528,529,531,539,540,541,542,543,546,547,549,550,553,556,557,565,571,574,575,577,578,579,583,585,586,591,593,596,600,601,604,607,608,609,614,618,619,620,629,634,635,638,641,642,644,652,656,657,658,661,665,666,668,669,678,679,680,681,683,684,689,690,692,697,699,700,703,709,710,711,722,736,759,785,799,822 +0403_00469 10,11,12,15,19,20,144,146,147,179,180,256,257,258,284,285,286,287,300,309,333,334,341,342,345,346,352,353,356,357,358,359,366,371,372,373,374,377,378,381,385,386,387,388,391,393,394,397,400,401,404,407,417,419,421,431,432,433,435,436,438,441,442,443,444,446,447,448,450,453,454,463,465,471,473,483,491,492,496,503,507,517,521,522,524,525,528,529,531,536,538,539,540,541,546,547,550,553,556,557,565,571,577,578,579,580,583,585,586,593,596,598,600,601,604,608,609,614,618,619,629,634,635,638,641,644,657,658,661,665,666,669,678,679,680,681,684,685,686,689,690,692,693,696,697,698,699,700,703,705,708,709,710,711,713,759,822 +0403_00470 10,11,12,19,20,179,180,256,284,285,287,309,333,334,342,345,353,356,357,371,372,381,382,383,385,407,417,421,431,435,441,442,444,447,453,471,491,499,517,521,525,536,542,543,549,553,557,565,571,574,575,579,580,583,585,591,596,600,604,607,609,618,619,620,635,638,641,642,652,656,661,665,668,669,678,679,680,681,685,689,690,691,693,694,697,699,702,705,706,709,710,711,757,820 +0403_00471 10,11,19,20,21,179,180,256,284,285,287,309,333,334,342,345,353,356,357,371,372,381,382,383,385,407,417,421,431,435,441,442,444,447,453,471,491,494,499,517,521,525,536,542,543,549,553,554,557,565,571,574,575,576,579,580,582,583,585,591,596,598,600,604,607,609,618,619,620,624,626,635,638,640,641,642,643,652,654,656,661,665,668,669,672,678,679,680,681,685,689,690,691,693,699,702,705,709,710,711,741,757,804,820 +0403_00472 10,11,12,15,16,19,20,144,146,147,179,180,256,257,258,284,285,286,287,300,309,333,334,341,342,345,346,352,353,356,357,358,359,366,371,372,373,374,375,377,378,382,383,385,386,387,388,391,393,394,397,400,401,404,407,417,419,421,431,432,435,436,438,440,442,443,444,446,447,448,450,452,454,465,471,473,483,491,492,496,499,503,507,517,521,522,524,525,528,529,531,539,540,541,542,543,546,547,549,550,553,556,557,565,571,574,575,577,578,579,583,585,586,591,593,596,600,601,604,607,608,609,614,618,619,620,629,634,635,638,641,642,644,646,647,652,656,657,658,661,665,666,668,669,678,679,680,681,683,684,689,690,692,697,698,699,700,703,709,710,711,713,722,736,759,785,799,822 +0403_00473 10,11,12,13,15,16,19,20,21,144,146,147,179,180,256,284,285,286,287,300,309,333,334,339,341,345,346,352,353,356,357,366,371,372,381,385,391,392,393,394,407,417,421,431,435,440,441,442,444,447,452,453,471,491,517,521,525,529,536,537,541,553,557,565,567,570,571,579,580,583,585,593,596,600,603,604,609,612,614,618,619,635,638,641,644,646,647,657,660,661,665,669,678,679,680,681,684,685,689,690,692,693,696,697,699,700,703,705,709,710,711 +0403_00474 10,11,19,20,284,285,287,309,333,334,336,345,353,375,381,407,421,441,444,453,536,580,583,618,638,681,685,709,710 +0403_00475 10,11,12,15,16,17,19,20,34,35,144,146,147,256,257,284,285,286,294,300,306,333,341,345,350,352,354,356,358,359,369,371,376,377,380,384,388,391,394,397,404,413,417,419,422,432,438,439,442,443,447,450,451,454,460,473,474,475,476,481,483,485,488,490,496,501,503,507,508,509,532,534,539,540,547,561,587,600,644,655,659,675 +0403_00476 10,11,12,15,19,20,179,180,256,284,285,286,287,300,309,333,334,339,341,345,346,352,353,356,357,366,371,372,375,381,385,391,393,394,407,417,421,431,435,440,441,442,444,447,452,453,471,491,517,521,525,529,536,537,541,553,557,565,567,571,579,580,583,585,593,596,600,603,604,608,609,614,618,619,635,638,641,644,646,647,657,660,661,665,669,678,679,680,681,684,685,689,690,693,697,699,705,709,710,711 +0403_00477 10,11,12,15,16,19,20,144,146,147,179,180,256,257,258,284,285,286,287,300,309,333,334,339,341,345,346,352,353,356,357,358,359,366,371,372,373,374,375,377,378,381,385,386,387,388,391,393,394,397,400,401,404,407,417,419,421,431,432,435,436,438,440,441,442,443,444,446,447,448,450,452,453,454,465,471,473,483,491,492,496,503,507,517,521,522,524,525,528,529,531,536,537,539,540,541,546,547,550,553,556,557,565,567,571,577,578,579,580,583,585,586,593,596,600,601,603,604,608,609,614,618,619,629,634,635,638,641,644,646,647,657,658,660,661,665,666,669,678,679,680,681,684,685,689,690,692,693,696,697,698,699,700,703,705,709,710,711,713,759,822 +0403_00478 10,11,12,15,16,19,20,144,146,147,179,180,256,257,258,284,285,286,287,300,309,333,334,339,341,345,346,352,353,356,357,358,359,366,371,372,373,374,375,377,378,381,385,386,387,388,391,393,394,397,400,401,404,407,417,419,421,431,432,435,436,438,440,441,442,443,444,446,447,448,450,452,453,454,465,471,473,483,491,492,496,503,507,517,521,522,524,525,528,529,531,536,537,539,540,541,546,547,550,553,556,557,565,567,571,577,578,579,580,583,585,586,593,596,600,601,603,604,608,609,614,618,619,629,634,635,638,641,644,646,647,657,658,660,661,665,666,669,678,679,680,681,684,685,689,690,692,693,696,697,698,699,700,703,705,709,710,711,713,759,822 +0403_00479 10,11,12,15,19,20,179,180,181,182,186,256,257,258,284,285,286,287,309,333,334,341,345,352,353,356,357,358,359,371,372,377,378,381,385,386,387,388,391,397,404,407,417,419,421,431,432,435,438,441,442,443,444,447,450,453,454,462,465,471,473,483,491,494,495,496,503,507,517,521,524,525,531,536,537,539,540,546,547,549,550,553,554,556,557,565,567,571,574,575,577,578,579,580,583,585,586,593,596,598,600,601,603,604,608,609,614,618,619,620,624,629,634,635,638,641,642,656,657,658,660,661,665,666,668,669,672,673,678,679,680,681,684,685,689,690,693,697,699,700,705,709,710,711,759,822 +0403_00480 10,11,12,13,15,16,17,19,20,21,22,23,31,32,34,144,146,147,151,154,179,181,182,256,257,258,259,284,285,286,287,294,300,309,315,333,334,335,340,341,342,345,346,347,350,352,353,354,356,358,359,360,366,367,369,374,375,376,377,378,379,380,385,387,388,389,390,391,392,393,394,397,398,404,406,407,408,412,413,417,419,421,426,431,432,435,438,439,440,442,443,444,447,448,450,451,452,454,457,463,465,473,483,485,486,488,492,496,500,505,507,508,520,522,524,525,529,531,536,538,539,541,546,548,550,554,556,561,567,568,570,572,573,580,581,583,586,593,594,597,600,602,612,613,614,615,618,622,629,637,638,639,640,644,646,647,655,657,658,659,660,663,664,672,675,681,682,683,684,687,691,692,703,709,712 +0403_00481 10,11,12,15,19,20,179,180,256,284,285,286,287,300,309,333,334,337,340,341,342,345,346,347,352,353,356,357,366,367,371,372,375,382,383,385,391,393,394,407,417,431,435,442,447,471,491,499,517,521,525,529,541,542,543,549,553,557,565,567,571,572,574,575,576,579,583,585,591,593,596,600,604,607,608,609,614,618,619,620,635,638,640,641,642,644,652,656,657,660,661,665,668,669,678,679,680,681,684,689,690,691,697,698,699,702,709,710,711,715,735,757,778,798,820 +0403_00482 10,11,12,19,20,179,180,256,284,285,287,309,333,342,345,353,356,371,372,375,381,382,383,385,406,407,417,421,435,441,442,444,447,453,471,477,491,499,517,521,525,542,543,549,553,557,565,566,571,574,575,576,579,583,585,590,591,595,596,600,604,605,607,609,615,618,619,620,621,623,627,633,635,638,640,641,642,652,654,656,661,665,667,668,669,678,679,680,681,690,691,701,702,741,804 +0403_00483 10,11,12,15,19,20,144,146,147,179,180,256,257,258,284,285,286,287,300,309,333,334,341,345,346,352,353,356,357,358,359,366,371,372,373,374,377,378,381,385,386,387,388,391,393,394,397,400,401,404,407,417,419,421,431,432,435,436,438,441,442,443,444,446,447,448,450,453,454,465,471,473,483,491,492,496,503,507,517,521,522,524,525,528,529,531,536,539,540,541,546,547,550,553,556,557,565,571,577,578,579,580,583,585,586,593,596,600,601,604,608,609,614,618,619,629,634,635,638,641,644,657,658,661,665,666,669,678,679,680,681,684,685,689,690,692,693,696,697,698,699,700,703,705,709,710,711,713,759,822 +0403_00484 10,11,12,13,19,20,21,22,179,180,186,187,256,258,284,285,287,309,333,334,340,342,345,347,353,356,357,367,371,372,381,382,383,385,406,407,417,421,431,435,441,442,444,447,453,463,471,491,499,517,521,525,536,538,542,543,545,549,553,554,557,565,568,571,574,575,579,580,583,585,591,595,596,600,604,606,607,609,615,618,619,620,632,635,638,641,642,652,656,661,663,664,665,667,668,669,672,673,678,679,680,681,685,689,690,691,693,697,699,700,701,702,705,709,710,711,715,736,762,778,799,825 +0403_00485 10,11,12,19,20,179,180,256,284,285,287,309,333,334,342,345,353,356,357,371,372,375,382,383,385,407,417,421,431,433,435,442,444,447,471,491,494,499,517,521,525,536,542,543,549,553,554,557,565,571,574,575,576,579,580,582,583,585,591,596,598,600,604,607,609,618,619,620,624,626,635,638,640,641,642,643,652,654,656,661,665,668,669,672,673,678,679,680,681,685,689,690,691,693,694,697,699,702,705,706,709,710,711,715,741,757,778,804,820 +0403_00486 10,11,19,179,180,256,284,285,287,333,334,345,347,353,356,357,367,371,372,385,417,421,431,435,437,442,444,447,449,471,491,494,517,521,525,536,553,554,557,565,571,579,580,583,585,596,598,600,604,609,619,624,635,641,661,665,669,672,673,678,679,680,685,689,693,705,709,710,711 +0403_00487 10,11,19,179,180,256,284,285,287,309,333,334,345,347,353,356,357,367,371,372,385,407,417,431,435,442,447,471,491,517,521,525,549,553,557,565,571,572,574,575,579,583,585,596,600,604,609,618,619,620,635,638,641,642,656,661,665,668,669,678,679,680,681,689,690,699,709,710,711 +0403_00488 10,11,12,15,16,19,20,144,146,147,179,180,256,257,258,284,285,286,287,300,309,333,334,339,341,345,346,352,353,356,357,358,359,366,371,372,373,374,375,377,378,381,385,386,387,388,391,393,394,397,400,401,404,407,417,419,421,431,432,435,436,438,440,441,442,443,444,446,447,448,450,452,453,454,465,471,473,483,491,492,496,503,507,517,521,522,524,525,528,529,531,536,537,539,540,541,546,547,550,553,556,557,565,567,571,577,578,579,580,583,585,586,593,596,598,600,601,603,604,608,609,614,618,619,629,634,635,641,644,646,647,657,658,660,661,665,666,669,678,679,680,684,685,686,689,693,696,697,698,705,708,709,710,711,713,759,822 +0403_00489 10,11,15,19,20,179,180,256,284,285,286,287,300,309,333,334,342,345,352,353,356,357,371,372,382,383,385,394,407,417,421,431,435,440,442,444,447,452,465,471,491,494,499,517,521,525,536,542,543,549,550,553,554,557,565,571,574,575,579,580,582,583,585,591,593,596,598,600,604,607,608,609,618,619,620,624,626,634,635,638,639,641,642,643,652,656,661,665,668,669,672,673,678,679,680,681,684,685,689,690,693,699,705,709,710,711,757,820 +0403_00490 10,11,12,19,20,179,180,256,284,285,287,309,333,334,342,345,353,356,357,371,372,375,381,382,383,385,407,417,421,431,435,441,442,444,447,453,471,491,494,499,517,521,525,536,542,543,549,553,554,557,565,571,574,575,579,580,583,585,591,596,598,600,604,607,609,618,619,620,624,635,638,641,642,652,656,661,665,668,669,672,673,678,679,680,681,685,689,690,691,693,694,698,699,702,705,706,709,710,711,715,735,757,778,798,820 +0403_00491 10,11,12,19,20,21,179,180,185,186,187,193,256,258,284,285,287,309,333,334,340,342,345,347,353,356,357,367,371,372,382,383,385,406,407,417,431,435,442,447,471,477,491,499,517,521,525,542,543,545,549,553,557,565,566,568,571,572,574,575,576,579,583,585,590,591,595,596,600,604,605,607,609,615,618,619,620,621,627,632,633,635,638,640,641,642,652,654,656,661,663,664,665,667,668,669,678,679,680,681,682,689,690,691,697,698,699,700,701,702,709,710,711,715,736,741,757,762,778,799,804,820,825 +0403_00492 10,11,12,15,16,19,20,179,180,256,284,285,286,287,300,309,333,334,339,340,341,342,345,346,347,352,353,356,357,366,367,371,372,375,382,383,385,391,393,394,406,407,417,421,431,435,440,442,444,447,452,471,477,491,499,517,521,525,529,536,541,542,543,549,553,557,565,566,567,568,571,572,574,575,579,580,583,585,590,593,595,596,598,600,604,605,607,608,609,614,615,619,620,621,627,633,635,638,639,641,642,644,652,656,657,660,661,663,664,665,667,669,678,679,680,681,684,685,689,690,693,697,705,709,710,711,715,778 +0403_00493 10,11,15,16,17,34,144,146,147,179,181,182,256,257,258,259,284,285,286,294,300,333,341,352,354,356,358,359,360,366,369,374,375,376,377,378,379,380,384,385,387,388,389,390,391,393,394,397,400,401,404,413,417,419,432,438,439,442,443,448,450,451,454,465,473,474,476,483,485,486,488,489,490,492,496,500,501,505,507,508,520,522,524,528,529,531,532,534,539,541,546,548,550,556,561,570,573,586,587,594,597,602,612,614,622,629,630,637,655,658,675 +0403_00494 10,11,12,15,19,20,284,285,286,287,300,309,333,345,346,352,353,366,375,381,391,393,394,407,421,440,441,444,452,453,529,536,537,541,567,580,583,593,603,614,644,646,647,657,660,680,684,685,693 +0403_00495 10,11,12,19,20,179,180,256,284,285,287,309,333,334,345,353,356,357,371,372,381,385,407,417,421,431,435,441,442,444,447,453,471,491,517,521,525,553,554,557,565,571,574,579,583,585,596,600,604,609,619,620,635,641,661,665,668,669,672,673,678,679,680,689,709,710,711 +0403_00496 10,11,12,19,20,179,180,256,284,285,287,309,333,334,345,353,356,357,371,372,381,385,407,417,421,431,435,441,442,444,447,453,471,491,517,521,525,553,554,557,565,571,574,579,583,585,596,600,604,609,619,620,635,641,661,665,668,669,672,673,678,679,680,689,709,710,711 +0403_00497 10,11,12,15,16,19,144,146,147,179,180,256,257,258,284,285,286,287,300,333,334,339,341,345,346,352,353,356,357,358,359,366,371,372,373,374,377,378,385,386,387,388,391,393,394,397,400,401,404,417,419,421,431,432,435,436,438,440,442,443,444,446,447,448,450,452,454,465,471,473,483,491,492,496,503,507,517,521,522,524,525,528,529,531,536,537,539,540,541,546,547,550,553,556,557,565,570,571,577,578,579,580,583,585,586,593,596,600,601,604,608,609,614,619,629,634,635,641,644,657,658,661,665,666,669,678,679,680,684,685,689,693,696,697,698,705,709,710,711,713,759,822 +0403_00498 10,11,15,19,20,144,146,147,284,285,286,287,300,333,334,335,345,352,353,375,391,393,394,421,440,444,452,536,580,583,593,614,644,646,651,657,684,685,686,688,709,711,712 +0403_00499 10,11,12,15,16,144,146,147,179,180,256,257,258,284,285,286,300,333,334,341,345,346,352,356,357,358,359,366,371,372,373,374,377,378,385,386,387,388,391,393,394,397,400,401,404,417,419,431,432,435,436,438,442,443,446,447,448,450,454,465,471,473,483,491,492,496,503,507,517,521,522,524,525,528,529,531,539,540,541,546,547,550,553,556,557,565,571,577,578,579,583,585,586,593,596,600,601,604,608,609,614,619,629,634,635,641,644,657,658,661,665,666,669,678,679,680,684,689,697,698,709,710,711,713,759,822 +0403_00500 10,11,12,15,19,20,179,180,256,284,285,286,287,300,309,333,334,345,346,352,353,356,357,366,371,372,381,385,391,393,394,407,417,421,431,435,440,441,442,444,447,452,453,471,491,517,521,525,529,536,537,541,553,557,565,567,571,579,580,583,585,593,596,600,603,604,609,614,619,635,641,644,646,647,657,660,661,665,669,678,679,680,684,685,689,693,697,705,709,710,711 +0403_00501 10,11,12,15,16,17,19,20,34,144,146,147,151,154,179,181,182,256,257,258,259,284,285,286,287,294,300,309,333,340,341,342,345,346,347,350,352,353,354,356,358,359,360,366,367,369,374,375,376,377,378,379,380,385,387,388,389,390,391,392,394,397,398,404,406,407,413,417,419,432,438,439,442,443,448,450,451,454,465,473,483,485,486,488,492,496,500,505,507,508,520,522,524,531,539,541,546,548,550,556,561,567,568,570,572,573,583,586,587,593,594,597,602,612,613,614,615,618,622,629,637,638,639,640,655,657,658,660,663,664,675,681,683,684 +0403_00502 10,11,12,15,19,179,180,256,284,285,286,287,309,333,334,342,345,346,352,353,356,357,366,371,372,375,382,383,385,391,392,407,417,431,435,442,447,471,491,499,517,521,525,541,542,543,549,553,557,565,571,574,575,579,583,585,591,593,596,600,604,607,608,609,614,618,619,620,635,638,641,642,652,656,661,665,668,669,678,679,680,681,684,689,690,697,709,710,711,715,778 +0403_00503 10,11,12,15,16,19,144,146,147,179,180,256,257,258,284,285,286,287,300,333,334,341,342,345,346,352,353,356,357,358,359,366,367,371,372,373,374,375,377,378,382,383,385,386,387,388,391,393,394,397,400,401,404,406,417,419,431,432,435,436,438,442,443,446,447,448,450,454,465,471,473,477,483,491,492,496,499,503,507,517,521,522,524,525,528,529,531,539,540,541,542,543,546,547,549,550,553,556,557,565,566,571,574,575,577,578,579,583,585,586,590,593,595,596,600,601,604,605,607,608,609,614,619,620,627,629,634,635,638,641,642,644,652,656,657,658,661,665,666,667,669,678,679,680,681,683,684,689,690,692,697,698,699,700,703,709,710,711,713,722,736,759,785,799,822 +0403_00504 10,11,12,19,20,179,180,256,284,285,287,309,333,334,342,345,353,356,357,371,372,375,381,382,383,385,407,417,421,431,435,441,442,444,447,453,471,491,494,499,517,521,525,536,542,549,553,554,557,565,571,574,575,576,579,580,582,583,585,591,596,598,600,604,607,609,618,619,620,624,626,635,638,640,641,642,643,652,656,661,665,668,669,672,673,678,679,680,681,685,689,690,693,698,699,705,709,710,711,735,757,798,820 +0403_00505 10,11,12,13,15,16,17,19,20,21,179,180,184,185,186,191,192,193,256,284,285,286,287,300,309,333,334,340,341,342,345,346,347,352,353,356,357,358,359,360,366,367,371,372,375,376,377,378,380,382,385,387,388,390,391,392,393,394,397,398,400,401,404,407,417,419,421,431,432,435,438,439,440,442,443,444,447,450,451,452,454,465,471,473,483,485,486,488,489,491,495,496,500,503,505,507,520,521,522,524,525,528,531,536,537,539,540,541,546,547,548,550,553,556,557,561,565,567,568,570,571,572,573,577,578,579,581,583,585,586,593,594,596,597,600,601,603,604,608,609,612,614,618,619,629,634,635,637,638,639,640,641,646,648,651,655,657,658,660,661,664,665,666,669,675,678,679,680,681,682,683,684,689,692,697,703,709,710,711,713,717,738,756,771,780,801,819,834 +0403_00506 10,11,12,15,19,20,179,180,256,284,285,286,287,300,309,333,334,345,346,352,353,356,357,366,371,372,381,385,391,393,394,407,417,421,431,435,440,441,442,444,447,452,453,465,471,491,517,521,525,529,537,541,553,554,557,565,567,571,579,583,585,596,600,603,604,609,619,635,641,644,646,647,657,660,661,665,669,672,673,678,679,680,689,709,710,711 +0403_00507 10,11,12,15,16,19,179,180,256,284,285,286,287,300,333,334,341,345,346,352,353,356,357,366,371,372,375,377,378,385,391,392,393,394,417,421,431,435,438,440,442,444,447,450,452,465,471,491,494,503,517,521,525,529,536,541,546,547,550,553,554,557,565,570,571,579,580,583,585,593,596,598,600,601,604,608,609,612,614,619,624,629,634,635,641,644,646,647,657,661,665,666,669,672,673,678,679,680,684,685,689,693,696,705,708,709,710,711,717,780 +0403_00508 10,11,12,15,16,19,144,146,147,179,180,256,257,258,284,285,286,287,300,333,334,341,345,346,352,353,356,357,358,359,366,371,372,373,374,377,378,385,386,387,388,391,393,394,397,400,401,404,417,419,421,431,432,435,436,438,440,442,443,444,446,447,448,450,452,454,465,471,473,483,491,492,496,503,507,517,521,522,524,525,528,529,531,536,539,540,541,546,547,550,553,556,557,565,571,577,578,579,580,583,585,586,593,596,598,600,601,604,608,609,614,619,629,634,635,641,644,657,658,661,665,666,669,678,679,680,684,685,686,689,693,696,697,698,705,708,709,710,711,713,759,822 +0403_00509 10,11,19,20,179,180,256,284,285,287,309,333,334,342,345,347,353,356,357,367,371,372,382,383,385,407,417,421,431,435,437,442,444,447,449,471,491,494,499,517,521,525,536,542,543,549,553,554,557,565,571,574,575,579,580,583,585,591,596,598,600,604,607,609,618,619,620,624,635,638,641,642,652,656,661,665,668,669,672,673,678,679,680,681,685,687,689,690,693,700,705,709,710,711,736,799 +0403_00510 10,11,12,19,20,21,22,179,180,182,186,187,193,256,257,258,260,284,285,287,309,333,334,342,345,353,356,357,371,372,382,383,385,386,406,407,410,417,421,431,433,435,442,444,447,463,471,477,491,494,499,521,525,536,538,542,543,545,549,553,554,557,565,566,568,571,574,575,576,579,580,582,583,585,589,590,591,595,596,598,600,604,605,607,609,615,618,619,620,621,624,626,627,631,632,633,635,638,640,641,642,643,652,654,656,661,663,664,665,667,668,669,672,673,678,679,680,681,682,685,687,689,690,691,693,694,697,698,699,700,701,702,705,706,709,710,711,715,736,741,757,762,778,799,804,820,825 +0403_00511 10,11,12,15,16,17,34,144,146,147,256,257,284,285,286,294,300,333,341,345,346,350,352,354,356,358,359,366,369,374,375,376,377,380,388,390,391,393,394,397,400,401,404,413,417,419,420,432,438,442,443,448,450,451,454,473,483,485,486,488,489,492,496,500,505,507,508,520,522,524,525,528,529,539,540,541,546,548,561,570,573,586,587,597,612,614,637,644,655,658,659,675 +0403_00512 10,11,12,15,16,144,146,147,179,180,256,257,258,284,285,286,300,333,334,341,345,346,352,356,357,358,359,366,371,372,373,374,375,377,378,385,386,387,388,391,393,394,397,400,401,404,417,419,431,432,435,436,438,442,443,446,447,448,450,454,465,471,473,483,491,492,496,503,507,517,521,522,524,525,528,529,531,539,540,541,546,547,550,553,556,557,565,571,577,578,579,583,585,586,593,596,600,601,604,608,609,614,619,629,634,635,641,644,657,658,661,665,666,669,678,679,680,684,689,697,698,709,710,711,713,759,822 +0403_00513 10,11,12,13,19,20,21,22,179,180,182,186,187,193,256,258,284,285,287,309,333,334,340,342,345,347,348,353,356,357,367,368,371,372,381,382,383,385,406,407,417,421,431,433,435,442,444,447,471,477,491,494,499,517,521,525,536,542,543,549,553,554,557,564,565,566,568,571,572,574,575,576,579,580,582,583,585,590,591,595,596,598,600,604,605,607,609,611,615,618,619,620,621,624,626,627,633,635,638,640,641,642,643,652,654,656,661,662,663,664,665,667,668,669,672,678,679,680,681,682,685,689,690,691,693,694,697,698,699,701,702,705,706,709,710,711,715,741,757,778,804,820 +0403_00514 10,11,12,15,19,179,180,256,284,285,286,287,300,333,334,345,346,352,356,357,366,367,371,372,385,391,393,394,417,421,431,435,442,447,449,452,465,471,491,517,521,525,529,541,550,553,557,565,571,579,583,585,593,596,600,604,608,609,614,619,629,634,635,641,646,647,661,665,669,678,679,680,684,689,709,710,711 +0403_00515 10,11,12,15,19,20,144,146,147,179,180,256,257,258,284,285,286,287,300,309,333,334,341,345,346,352,353,356,357,358,359,366,371,372,373,374,377,378,381,385,386,387,388,391,393,394,397,400,401,404,407,417,419,421,431,432,435,436,438,441,442,443,444,446,447,448,450,453,454,465,471,473,483,491,492,496,503,507,517,521,522,524,525,528,529,531,536,539,540,541,546,547,550,553,556,557,565,571,577,578,579,580,583,585,586,593,596,600,601,604,608,609,614,618,619,629,634,635,638,641,644,657,658,661,665,666,669,678,679,680,681,684,685,689,690,693,697,698,699,700,705,709,710,711,713,759,822 +0403_00516 10,11,12,15,16,19,20,21,179,180,256,284,285,286,287,300,309,333,334,339,341,345,346,352,353,356,357,366,367,371,372,375,381,385,391,393,394,406,407,417,421,431,435,440,441,442,444,447,452,453,471,491,517,521,525,529,536,537,541,553,557,565,567,570,571,579,580,581,583,585,593,596,600,603,604,608,609,612,614,616,618,619,635,638,639,641,644,646,647,657,660,661,665,669,678,679,680,681,683,684,685,686,687,688,689,690,693,697,699,705,709,710,711 +0403_00517 10,11,12,13,14,15,16,17,19,20,21,22,144,146,147,149,150,151,153,154,156,157,158,165,256,257,258,259,260,261,284,285,286,287,300,309,333,334,341,345,352,353,356,357,358,359,371,372,375,377,378,381,385,387,388,391,393,394,397,400,401,404,407,417,419,421,431,432,435,438,441,442,443,444,447,450,453,454,465,471,473,483,491,496,503,507,521,524,525,528,531,536,539,540,546,547,550,553,556,557,565,571,578,579,580,583,585,586,593,594,596,601,602,604,608,609,614,618,619,622,629,634,635,638,641,644,657,658,661,665,666,669,678,679,680,681,684,685,689,690,692,693,696,697,698,699,700,703,704,705,708,709,710,711,713 +0403_00518 10,11,12,13,15,16,19,20,21,34,130,132,133,144,146,147,179,180,256,284,285,286,287,294,300,309,333,334,339,341,345,346,350,352,353,354,356,357,366,369,371,372,375,381,385,391,392,393,394,407,413,417,421,431,435,440,441,442,444,447,452,453,465,471,490,491,508,517,521,525,529,536,537,541,550,553,557,565,567,570,571,579,580,581,583,585,587,593,596,598,600,603,604,608,609,612,614,618,619,634,635,638,641,644,646,647,657,659,660,661,665,669,678,679,680,684,685,689,693,697,705,709,710,711 +0403_00519 10,11,12,15,16,17,19,20,34,35,144,146,147,256,257,284,285,286,294,300,302,333,341,345,346,350,352,354,356,358,359,366,369,371,375,376,377,384,388,391,392,393,394,396,397,402,404,413,417,419,422,424,432,438,442,443,446,447,450,454,455,456,473,474,475,476,481,483,490,496,501,503,507,508,509,529,532,534,540,541,547,561,570,587,600,612,637,644,655,657,659 +0403_00520 10,11,19,20,179,180,256,284,285,287,309,333,334,342,345,353,356,357,371,372,375,382,383,385,407,417,431,435,442,447,471,491,499,517,521,525,542,543,545,549,553,557,565,568,571,574,575,579,583,585,591,596,600,604,607,609,618,619,620,632,635,638,641,642,652,656,661,664,665,668,669,678,679,680,681,689,690,700,709,710,711,715,736,762,778,799,825 +0403_00521 10,11,12,15,19,144,146,147,179,180,256,257,258,284,285,286,287,300,309,333,334,341,342,345,346,352,353,356,357,358,359,366,371,372,373,374,377,378,382,383,385,386,387,388,391,393,394,397,400,401,404,407,417,419,431,432,435,436,438,442,443,446,447,448,450,454,462,465,471,473,483,491,492,496,498,499,503,507,517,521,522,524,525,528,529,531,539,540,541,542,543,544,546,547,549,550,553,556,557,565,567,571,574,575,577,578,579,583,585,586,588,591,593,596,600,601,604,607,608,609,614,618,619,620,629,634,635,638,639,641,642,644,652,653,656,657,658,660,661,665,666,668,669,678,679,680,681,684,689,690,697,699,709,710,711,759,822 +0403_00522 10,11,12,19,20,179,180,256,284,285,287,309,333,334,336,345,353,356,357,371,372,375,381,385,407,417,421,431,435,441,442,444,447,453,471,491,517,521,525,536,553,557,565,571,579,580,583,585,596,598,600,604,609,618,619,635,638,641,642,656,661,665,669,678,679,680,681,685,689,690,693,697,698,699,705,709,710,711,713 +0403_00523 10,11,12,15,19,20,179,180,256,284,285,286,287,300,309,333,334,339,340,341,342,345,346,347,352,353,356,357,366,367,371,372,375,382,383,385,394,406,407,417,431,435,442,447,471,477,491,499,517,521,525,529,542,543,549,553,557,565,566,567,571,572,574,575,576,579,583,585,590,593,595,596,600,604,605,607,608,609,618,619,620,627,635,638,640,641,642,644,652,656,661,665,667,668,669,678,679,680,681,682,683,684,689,690,692,697,699,700,704,709,710,711,720,736,757,783,799,820 +0403_00524 10,11,19,20,179,180,256,284,285,287,309,333,334,342,345,353,356,357,371,372,375,382,383,385,407,417,431,435,442,447,471,491,499,517,521,525,542,543,545,549,553,557,565,568,571,574,575,579,583,585,591,596,600,604,607,609,618,619,620,632,635,638,641,642,652,656,661,664,665,668,669,678,679,680,681,689,690,699,700,709,710,711,736,757,762,799,820,825 +0403_00525 10,11,12,19,20,179,180,256,284,285,287,309,333,334,345,353,356,357,371,372,381,385,407,417,421,431,435,441,442,444,447,453,471,491,517,521,525,536,553,557,565,571,579,580,583,585,596,600,604,609,618,619,635,638,641,661,665,669,678,679,680,681,685,689,690,693,697,699,700,705,709,710,711 +0403_00526 10,11,12,19,20,284,285,287,309,333,345,347,353,367,381,407,421,441,444,453,536,572,580,583,618,638,680,681,685,689,690,693,697,699,705 +0403_00527 10,11,12,15,16,19,20,21,34,144,146,147,179,180,256,284,285,286,287,294,300,306,333,334,339,341,342,345,346,352,353,354,356,357,366,367,371,372,375,382,383,384,385,391,392,393,394,406,415,417,421,431,435,440,442,444,447,452,458,460,465,466,471,477,484,491,494,499,517,521,525,529,532,533,536,541,542,543,549,550,553,554,557,565,566,570,571,574,575,579,580,582,583,585,590,593,595,596,598,600,604,605,607,608,609,612,614,619,620,624,626,627,629,634,635,638,639,641,642,643,644,646,647,652,656,657,661,665,667,669,672,673,678,679,680,681,684,685,689,690,693,699,705,709,710,711,721,737,757,784,800,820 +0403_00528 10,11,12,19,20,179,180,256,284,285,287,309,333,334,342,345,353,356,357,367,371,372,375,381,382,383,385,406,407,417,421,431,435,441,442,444,447,453,471,491,499,517,521,525,536,542,543,549,553,557,565,571,574,575,579,580,583,585,591,596,598,600,604,607,609,618,619,620,635,638,641,642,652,656,661,665,668,669,678,679,680,681,685,689,690,693,697,699,705,709,710,711,715,778 +0403_00529 10,11,12,19,20,34,35,144,147,284,285,287,294,309,333,345,350,353,354,369,381,407,421,441,444,453,536,580,583,618,638,680,681,685,689,690,693,697,699,705 +0403_00530 10,11,12,15,19,179,180,181,182,186,256,257,258,284,285,286,287,309,333,334,341,342,345,346,352,353,356,357,358,359,366,371,372,373,374,377,378,382,383,385,386,387,388,391,397,404,407,417,419,431,432,435,436,438,442,443,446,447,448,450,454,462,465,471,473,483,491,492,496,498,499,503,507,517,521,522,524,525,531,539,540,541,542,543,544,546,547,549,550,553,556,557,565,567,571,574,575,577,578,579,583,585,586,588,591,593,596,600,601,604,607,608,609,614,618,619,620,629,634,635,638,641,642,652,656,657,658,660,661,665,666,668,669,678,679,680,681,684,689,690,697,699,700,709,710,711,736,759,764,799,822,827 +0403_00531 10,11,12,15,19,144,146,147,179,180,256,257,258,284,285,286,287,300,333,334,341,345,346,347,352,353,356,357,358,359,366,367,371,372,373,374,377,378,385,386,387,388,391,393,394,397,400,401,404,417,419,421,431,432,435,436,437,438,442,443,444,446,447,448,449,450,454,465,471,473,483,491,492,494,496,503,507,517,521,522,524,525,528,529,531,536,539,540,541,546,547,550,553,554,556,557,565,571,577,578,579,580,581,583,585,586,593,596,598,600,601,604,608,609,614,619,624,625,629,634,635,641,644,657,658,661,665,666,669,672,673,674,678,679,680,684,685,686,689,693,697,698,705,709,710,711,713,759,822 +0403_00532 10,11,12,15,16,19,20,144,146,147,179,180,256,257,258,284,285,286,287,300,333,334,341,342,345,346,352,353,356,357,358,359,366,367,371,372,373,374,375,377,378,382,383,385,386,387,388,391,393,394,397,400,401,404,406,417,419,421,431,432,435,436,438,440,442,443,444,446,447,448,450,452,454,465,471,473,477,483,491,492,496,499,503,507,517,521,522,524,525,528,529,531,539,540,541,542,543,546,547,549,550,553,556,557,565,566,571,574,575,577,578,579,583,585,586,590,593,595,596,600,601,604,605,607,608,609,614,619,620,627,629,634,635,638,641,642,644,646,647,652,656,657,658,661,665,666,667,669,678,679,680,681,683,684,689,690,692,697,698,699,700,703,709,710,711,713,722,736,759,785,799,822 +0403_00533 10,11,12,15,16,17,19,20,34,144,147,256,257,284,285,286,287,294,300,302,333,342,345,346,350,352,353,354,356,366,369,371,372,375,376,382,385,391,392,393,394,396,402,406,410,413,417,421,424,433,435,442,444,446,447,450,455,456,465,471,477,491,494,499,503,508,517,521,525,529,536,537,541,542,543,549,550,553,554,557,561,565,566,567,571,574,575,579,580,583,585,587,590,593,595,596,598,600,603,604,605,607,608,609,614,615,616,620,621,624,627,629,633,634,635,637,638,641,642,644,652,655,656,659,660,661,665,667,669,672,673,678,679,680,681,684,685,692,696,703 +0403_00534 10,11,12,19,20,179,180,256,284,285,287,309,333,342,345,353,356,367,371,372,375,382,383,385,406,407,417,435,442,447,471,477,491,499,521,525,542,543,549,553,557,565,566,571,574,575,576,579,583,585,590,591,595,596,600,604,605,607,609,618,619,620,627,635,638,640,641,642,652,654,656,661,665,667,668,669,678,679,680,681,690,691,701,702,741,804 +0403_00535 10,11,19,20,284,285,287,309,333,345,353,375,381,407,421,441,444,453,536,580,583,618,638,680,681,685,689,690,693,699,705 +0403_00536 10,11,12,19,20,179,180,186,187,256,258,284,285,287,309,333,334,342,345,353,356,357,371,372,382,383,385,407,417,431,435,442,447,471,491,499,517,521,525,542,543,549,553,557,565,571,574,575,576,579,583,585,591,596,600,604,607,609,618,619,620,635,638,640,641,642,652,654,656,661,665,668,669,678,679,680,681,689,690,691,700,702,709,710,711,715,736,741,778,799,804 +0403_00537 10,11,12,19,20,21,179,180,256,284,285,287,309,333,334,342,345,353,356,357,367,371,372,375,381,382,383,385,406,407,417,421,431,435,441,442,444,447,453,471,477,491,494,499,517,521,525,536,542,543,545,549,553,554,557,565,566,568,571,574,575,579,580,583,585,590,591,595,596,598,600,604,605,607,609,618,619,620,624,627,631,632,635,638,641,642,652,656,661,663,664,665,667,668,669,672,673,678,679,680,681,682,685,687,689,690,691,693,694,699,700,701,702,705,706,709,710,711,715,736,762,778,799,825 +0403_00538 10,11,12,19,20,284,285,287,309,333,340,342,345,347,353,367,375,381,407,421,441,444,453,463,536,538,568,572,580,583,618,638,664,680,681,685,689,690,693,697,699,705 +0403_00539 10,11,12,15,19,144,146,147,179,180,256,257,258,284,285,286,287,300,309,333,334,341,345,346,347,352,353,356,357,358,359,366,367,371,372,373,374,377,378,385,386,387,388,391,393,394,397,400,401,404,407,417,419,431,432,435,436,438,442,443,446,447,448,450,454,465,471,473,483,491,492,496,503,507,517,521,522,524,525,528,529,531,539,540,541,546,547,550,553,556,557,565,571,572,577,578,579,583,585,586,593,596,600,601,604,608,609,614,618,619,629,634,635,638,641,642,644,656,657,658,661,665,666,669,678,679,680,681,683,684,689,690,692,697,698,699,703,704,709,710,711,713,759,822 +0403_00540 10,11,12,13,19,20,21,22,179,180,182,185,186,187,189,193,200,207,256,258,284,285,287,309,333,334,340,342,345,347,348,353,356,357,367,368,371,372,375,381,382,383,385,406,407,417,421,431,433,435,442,444,447,471,477,491,494,499,517,521,525,536,542,543,545,549,553,554,557,564,565,566,568,571,572,574,575,576,579,580,582,583,585,590,591,595,596,598,600,604,605,607,609,611,615,618,619,620,621,624,626,627,631,632,633,635,638,640,641,642,643,652,654,656,661,662,663,664,665,667,668,669,672,678,679,680,681,682,685,689,690,691,693,694,697,698,699,700,701,702,705,706,709,710,711,715,736,741,757,762,778,799,804,820,825 +0403_00541 10,11,12,15,19,144,146,147,179,180,256,257,258,284,285,286,287,300,333,334,341,345,346,347,352,353,356,357,358,359,366,367,371,372,373,374,377,378,385,386,387,388,391,393,394,397,400,401,404,417,419,421,431,432,435,436,437,438,442,443,444,446,447,448,449,450,454,465,471,473,483,491,492,496,503,507,517,521,522,524,525,528,529,531,536,539,540,541,546,547,550,553,556,557,565,571,577,578,579,580,583,585,586,593,596,598,600,601,604,608,609,614,619,629,634,635,641,644,657,658,661,665,666,669,678,679,680,684,685,686,689,693,696,697,698,705,708,709,710,711,713,759,822 +0403_00542 10,11,15,19,20,179,180,256,284,285,286,287,302,309,333,334,341,342,345,352,353,356,357,371,372,375,377,378,382,383,385,396,402,407,417,424,431,435,438,442,447,450,455,456,465,471,491,499,503,515,517,521,525,542,543,544,546,547,549,550,553,557,559,565,567,571,574,575,579,583,585,588,591,593,596,600,601,604,607,608,609,618,619,620,634,635,638,641,642,650,652,656,661,665,666,668,669,678,679,680,681,684,689,690,709,710,711,715,738,764,778,801,827 +0403_00543 10,11,12,19,20,179,180,186,187,256,258,284,285,287,309,333,334,342,345,353,356,357,371,372,381,382,383,385,386,407,417,421,431,435,441,442,444,447,453,471,491,494,499,517,521,525,536,542,549,553,554,557,565,571,574,575,576,579,580,582,583,585,591,596,598,600,604,607,609,618,619,620,624,626,635,638,640,641,642,643,652,656,661,665,668,669,672,673,678,679,680,681,685,689,690,693,697,698,699,700,705,709,710,711,713,714,735,736,756,757,777,798,799,819,820 +0403_00544 10,11,12,19,20,284,285,287,309,333,334,336,345,353,375,381,407,421,441,444,453,536,580,583,618,638,680,681,685,689,709,710,711 +0403_00545 10,11,12,15,16,144,146,147,179,180,256,257,258,284,285,286,300,333,334,341,345,346,352,356,357,358,359,366,371,372,373,374,377,378,385,386,387,388,391,393,394,397,400,401,404,417,419,420,430,431,432,435,436,438,442,443,446,447,448,450,454,465,471,473,483,491,492,496,503,507,517,521,522,524,525,528,529,531,539,540,541,546,547,550,553,556,557,565,569,571,577,578,579,583,585,586,593,596,600,601,604,608,609,614,619,629,634,635,641,644,657,658,661,665,666,669,677,678,679,680,684,689,697,698,709,710,711,713,759,822 +0403_00546 10,11,12,15,16,19,20,34,179,180,256,284,285,286,287,294,300,306,333,334,345,346,352,354,356,357,366,371,372,375,376,384,385,391,393,394,415,417,421,431,435,442,447,452,458,460,466,471,484,491,517,521,525,529,532,533,541,553,557,561,565,571,579,583,585,593,596,600,604,609,614,619,635,641,644,646,647,655,661,665,669,678,679,680,689,709,710,711,716,779 +0403_00547 10,11,12,15,19,144,149,150,179,180,256,284,285,286,287,300,333,334,336,341,345,352,353,356,357,371,372,375,377,378,385,391,393,394,417,421,431,435,438,440,442,444,447,450,452,465,471,491,496,503,517,521,525,536,546,547,550,553,557,565,571,579,580,583,585,586,593,596,598,600,601,604,608,609,614,619,629,634,635,641,644,646,657,658,661,665,666,669,678,679,680,684,685,686,689,693,697,698,705,709,710,711,713,759,822 +0403_00548 10,11,12,19,20,179,180,256,284,285,287,309,333,334,345,353,356,357,371,372,381,385,407,417,421,431,435,441,442,444,447,453,471,491,517,521,525,536,553,557,565,571,579,580,583,585,596,600,604,609,618,619,635,638,641,661,665,669,678,679,680,681,685,689,690,693,697,698,699,705,709,710,711 +0403_00549 10,11,12,13,15,16,19,20,21,34,284,285,286,287,294,300,309,333,339,341,345,346,350,352,353,354,366,369,375,381,391,393,394,407,413,421,440,441,444,452,453,508,529,536,537,541,567,570,580,583,587,593,603,612,614,618,638,644,646,647,657,659,660,680,681,684,685,686,692,694,695,696,703 +0403_00550 10,11,12,15,19,20,179,180,256,284,285,286,287,300,333,334,341,345,347,352,353,356,357,367,371,372,375,377,378,381,385,394,406,417,421,431,435,438,441,442,444,447,450,453,465,471,491,494,503,517,521,525,536,546,547,549,550,553,554,557,565,571,574,575,579,580,583,585,593,595,596,598,600,601,604,605,608,609,615,619,620,624,634,635,638,641,642,644,656,661,665,666,667,669,672,673,678,679,680,681,684,685,689,690,692,693,696,699,704,705,708,709,710,711,717,780 +0403_00551 10,11,12,13,15,16,19,20,21,179,180,256,284,285,286,287,300,309,333,334,339,340,341,342,345,346,347,352,353,356,357,366,367,371,372,375,377,378,382,383,385,391,393,394,406,407,417,421,431,433,435,438,440,442,444,447,450,452,465,471,477,491,494,496,499,503,517,521,525,529,536,541,542,543,546,547,549,550,553,554,557,565,566,567,568,571,572,574,575,579,580,582,583,585,586,590,593,595,596,598,600,601,604,605,607,608,609,614,615,619,620,621,624,626,627,629,633,634,635,638,639,641,642,643,644,646,652,656,657,658,660,661,663,664,665,666,667,669,672,673,678,679,680,681,683,684,685,686,689,690,693,697,699,705,709,710,711,722,738,757,785,801,820 +0403_00552 10,11,12,13,15,16,17,19,20,144,146,147,179,180,186,187,256,257,258,260,284,285,286,287,300,301,309,333,334,336,339,341,345,346,352,353,356,357,359,360,366,371,372,375,376,380,381,385,390,391,392,399,407,417,419,421,423,431,435,439,440,441,442,443,444,447,451,452,453,465,471,487,491,516,517,518,521,523,525,531,536,537,539,541,550,553,556,557,565,567,571,577,579,580,583,585,593,596,600,603,604,608,609,614,618,619,629,634,635,638,641,646,647,657,660,661,665,669,678,679,680,684,685,689,697,698,709,710,711,713,714,756,777,819 +0403_00553 10,11,12,15,19,34,35,144,147,284,285,286,287,294,300,333,345,350,352,353,354,369,394,421,440,444,452,536,580,583,593,644,680,684,685,689,693,697,705 +0403_00554 10,11,12,13,19,20,179,180,186,187,256,258,284,285,287,309,333,334,336,342,345,353,356,357,371,372,375,381,385,407,417,421,431,433,435,441,442,444,447,453,471,491,494,517,521,525,536,553,554,557,565,571,579,580,583,585,596,598,600,604,609,618,619,624,635,638,641,642,656,661,665,669,672,673,678,679,680,681,685,689,690,693,697,698,699,700,705,709,710,711,713,735,798 +0403_00555 10,11,12,13,19,20,144,145,179,180,183,186,187,193,256,284,285,287,309,333,334,335,336,340,342,345,347,353,356,357,367,371,372,375,382,383,385,407,417,431,435,442,447,471,491,499,517,521,525,542,543,549,553,557,565,568,571,572,574,575,579,583,585,591,596,600,604,607,609,618,619,620,635,638,641,642,652,656,661,664,665,668,669,678,679,680,681,689,690,691,697,698,699,700,709,710,711,712,713,715,736,756,777,778,798,799,819,841,861,862,867 +0403_00556 1,2,10,11,12,19,20,284,285,287,309,333,345,353,375,381,407,421,441,444,453,536,580,583,618,638,680,681,685,689,690,693,697,699,705 +0403_00557 10,11,12,15,19,20,284,285,286,287,300,309,333,345,346,352,353,366,375,381,391,393,394,407,421,440,441,444,452,453,529,536,537,541,567,580,583,593,603,614,644,646,647,657,660,680,684,685,689,693,697,705 +0403_00558 10,11,12,15,144,146,147,179,180,256,257,258,284,285,286,300,333,334,341,345,346,352,356,357,358,359,366,371,372,373,374,377,378,385,386,387,388,391,393,394,397,400,401,404,417,419,431,432,435,436,438,442,443,446,447,448,450,454,465,471,473,483,491,492,496,503,507,517,521,522,524,525,528,529,531,539,540,541,546,547,550,553,556,557,565,571,577,578,579,583,585,586,593,596,600,601,604,608,609,614,619,629,634,635,641,644,657,658,661,665,666,669,678,679,680,684,689,697,709,710,711,759,822 +0403_00559 10,11,12,15,16,17,144,146,147,179,181,182,256,257,258,259,284,285,286,300,333,334,341,345,346,352,356,358,359,360,366,374,375,376,377,378,379,380,385,387,388,389,390,391,393,394,397,400,401,404,417,419,431,432,435,438,439,442,443,447,448,450,451,454,465,473,483,485,486,488,489,492,496,500,505,507,520,522,524,525,528,529,531,539,541,546,548,550,556,561,570,573,586,594,597,600,602,612,614,622,629,637,644,655,657,658,675 +0403_00560 10,11,12,15,16,144,146,147,179,180,256,257,258,284,285,286,300,333,334,341,345,352,356,357,358,359,366,371,372,374,375,376,377,378,380,385,387,388,390,391,393,394,397,400,401,404,417,419,431,432,435,438,442,443,447,448,450,451,454,465,471,473,483,485,486,488,489,491,492,496,500,503,505,507,520,521,522,524,525,528,529,531,539,540,541,546,547,548,550,553,556,557,561,565,570,571,573,577,579,583,585,586,593,596,597,600,601,604,608,609,612,614,619,629,634,635,637,641,644,655,658,661,665,666,669,675,678,679,680,684,689,697,709,710,711,713,717,738,756,771,780,801,819,834 +0403_00561 10,11,12,19,20,284,285,287,309,333,345,353,375,381,407,421,441,444,453,536,580,583,618,638,680,681,685,689,690,693,697,699,705 +0403_00562 10,11,12,15,16,19,20,144,146,147,179,180,256,257,258,284,285,286,287,300,333,334,339,341,345,346,347,352,353,356,357,358,359,366,367,371,372,373,374,375,377,378,381,385,386,387,388,391,393,394,397,400,401,404,406,417,419,421,431,432,435,436,438,441,442,443,444,446,447,448,450,453,454,465,471,473,483,491,492,496,503,507,517,521,522,524,525,528,529,531,536,537,539,540,541,546,547,550,553,556,557,565,567,571,577,578,579,580,583,585,586,593,596,600,601,604,608,609,614,615,616,619,629,634,635,638,641,644,657,658,661,665,666,669,678,679,680,681,684,685,689,690,692,693,696,697,698,699,700,703,705,709,710,711,713,759,822 +0403_00563 10,11,12,19,20,284,285,287,309,333,345,347,353,367,381,407,421,441,444,453,536,572,580,583,618,638,680,681,685,689,690,693,697,699,705 +0403_00564 10,11,12,15,19,20,144,146,147,179,180,256,257,258,284,285,286,287,300,333,334,341,345,346,352,353,356,357,358,359,366,367,371,372,373,374,375,377,378,381,385,386,387,388,391,393,394,397,400,401,404,406,417,419,421,431,432,435,436,438,441,442,443,444,446,447,448,450,453,454,465,471,473,483,491,492,496,503,507,517,521,522,524,525,528,529,531,536,539,540,541,546,547,550,553,556,557,565,571,577,578,579,580,583,585,586,593,596,598,600,601,604,608,609,614,619,629,634,635,638,641,642,644,656,657,658,661,665,666,669,678,679,680,681,683,684,685,686,689,690,692,693,696,697,698,699,703,704,705,708,709,710,711,713,759,822 +0403_00565 10,11,12,13,19,20,21,144,145,179,180,183,186,187,193,284,285,287,309,333,334,335,336,338,342,345,347,353,367,375,407,417,421,431,433,435,442,444,447,463,491,525,536,538,554,557,572,580,583,600,618,638,640,641,661,672,679,680,681,685,687,689,690,693,695,697,698,699,700,705,707,709,710,711,712,713,777,798,819,840,841,861,862 +0403_00566 10,11,12,13,19,20,21,179,180,182,186,187,193,256,257,258,260,284,285,287,309,333,334,342,345,347,353,356,357,367,371,372,375,382,383,385,386,406,407,410,417,421,431,433,435,437,442,444,447,449,471,477,491,494,499,517,521,525,536,542,543,549,553,554,557,565,566,571,574,575,576,579,580,582,583,585,589,590,591,595,596,598,600,604,605,607,609,615,618,619,620,621,624,626,627,633,635,638,640,641,642,643,652,654,656,661,665,667,668,669,672,673,678,679,680,681,685,689,690,691,693,694,697,698,699,700,701,702,705,706,709,710,711,713,715,741,757,778,804,820 +0403_00567 10,11,12,15,19,20,21,284,285,286,287,333,340,342,345,346,347,352,353,366,367,375,381,391,392,406,421,441,444,453,536,541,567,580,582,583,593,614,615,616,638,640,643,660,680,681,683,685,686,689,690,693,697,699,705 +0403_00568 10,11,12,13,19,20,21,144,145,179,180,186,187,193,194,284,285,287,309,333,334,335,336,340,342,345,347,353,367,375,381,407,421,441,444,453,536,572,580,583,618,638,680,681,685,689,690,691,693,697,698,699,700,702,705,709,710,711,712,713,777,778,798,799,819,820,840,861 +0403_00569 10,11,12,13,19,20,21,144,145,179,180,183,186,187,193,284,285,287,309,333,334,335,336,338,340,342,345,347,353,367,375,407,417,421,431,433,435,442,444,447,463,491,525,536,538,554,557,572,580,583,600,618,638,640,641,661,672,679,680,681,682,685,689,690,693,694,697,698,699,700,705,706,709,710,711,712,713,777,778,798,799,819,820,840,841,861,862 +0403_00570 10,11,12,13,15,19,20,34,179,180,186,187,193,194,256,258,260,284,285,286,294,300,309,333,334,341,345,352,354,356,357,371,372,377,378,384,385,386,391,393,394,409,415,417,431,435,438,442,447,450,458,459,460,465,466,471,482,491,496,503,517,521,525,532,533,546,547,550,553,557,565,571,578,579,583,585,586,593,596,600,601,604,608,609,614,619,629,630,634,635,641,644,657,658,661,665,666,669,678,679,680,684,689,697,709,710,711,713,737,738,756,758,759,800,801,819,821,822 +0403_00571 10,11,12,19,20,179,180,256,284,285,287,309,333,334,342,345,347,353,356,357,367,371,372,375,381,382,383,385,406,407,417,421,431,435,441,442,444,447,453,471,491,494,499,517,521,525,536,542,543,549,553,554,557,565,571,574,575,579,580,583,585,591,595,596,598,600,604,605,607,609,615,618,619,620,624,635,638,641,642,652,656,661,665,667,668,669,672,673,678,679,680,681,685,689,690,691,693,694,699,701,702,705,706,709,710,711,715,778 +0403_00572 10,11,12,15,19,20,144,146,147,179,180,256,257,258,284,285,286,287,300,333,334,341,345,346,347,352,353,356,357,358,359,366,367,371,372,373,374,375,377,378,381,385,386,387,388,391,393,394,397,400,401,404,406,417,419,421,431,432,435,436,438,441,442,443,444,446,447,448,450,453,454,465,471,473,483,491,492,496,503,507,517,521,522,524,525,528,529,531,536,539,540,541,546,547,550,553,556,557,565,571,577,578,579,580,583,585,586,593,596,598,600,601,604,608,609,614,615,619,629,634,635,638,641,642,644,656,657,658,661,665,666,669,678,679,680,681,683,684,685,686,689,690,692,693,696,697,698,699,703,704,705,708,709,710,711,713,759,822 +0403_00573 10,11,12,13,15,16,19,20,21,179,183,284,285,286,287,300,333,334,339,340,341,342,345,346,347,352,353,366,367,375,381,391,393,394,406,417,421,431,435,440,441,442,444,447,452,453,491,525,529,536,541,554,557,567,570,574,580,583,593,595,600,612,614,615,616,620,638,639,641,644,646,647,657,660,661,667,672,673,679,680,681,683,684,685,686,689,690,692,693,696,699,703,704,705,708 +0403_00574 10,11,12,13,15,19,20,21,34,144,145,179,180,186,187,193,194,284,285,286,287,294,300,309,333,334,335,336,340,342,345,346,347,350,352,353,354,366,367,369,375,391,393,394,407,409,415,421,440,444,452,458,459,460,466,529,536,541,572,580,583,593,614,618,638,644,646,647,657,680,681,684,685,689,690,691,693,697,698,699,700,702,705,709,710,711,712,713,777,778,798,799,819,820,840,861 +0403_00575 10,11,12,13,19,20,21,144,145,179,180,183,186,187,193,284,285,287,309,333,334,335,336,340,342,345,347,353,367,375,407,417,421,431,433,435,442,444,447,463,491,525,536,538,554,557,572,580,583,600,618,638,641,661,672,679,680,681,685,689,690,693,694,697,698,699,700,705,706,709,710,711,712,713,777,778,798,799,819,820,840,861 +0403_00576 10,11,12,19,179,183,284,285,287,333,334,336,342,345,353,375,417,421,431,433,435,442,444,447,491,525,536,554,557,580,583,600,641,661,672,673,679,680,685,689,709,710,711 +0403_00577 10,11,12,19,20,179,180,256,284,285,287,309,333,334,336,345,353,356,357,371,372,375,381,385,407,417,421,431,435,441,442,444,447,453,471,491,517,521,525,536,553,557,565,571,579,580,583,585,596,598,600,604,609,618,619,635,638,641,642,656,661,665,669,678,679,680,681,685,689,690,693,697,698,699,705,709,710,711,713,714,777 +0403_00578 10,11,12,13,19,20,21,144,145,179,180,183,186,187,193,284,285,287,309,333,334,335,336,338,340,342,345,347,353,367,375,381,406,407,417,421,431,433,435,441,442,444,447,453,463,491,525,536,538,554,557,572,580,583,600,606,615,618,638,640,641,661,672,679,680,681,682,685,689,690,693,694,697,698,699,700,705,706,709,710,711,712,713,777,778,798,799,819,820,840,841,861,862 +0403_00579 10,11,12,13,15,16,17,19,144,145,146,147,149,150,151,158,179,180,186,187,256,257,258,260,284,285,286,287,300,301,333,334,337,341,345,346,352,353,356,357,359,360,366,371,372,375,376,380,385,390,391,392,399,417,419,421,423,431,435,439,440,442,443,444,447,451,452,454,465,471,487,488,491,516,517,518,520,521,523,525,531,536,537,539,540,541,550,553,556,557,565,570,571,577,579,580,583,585,593,596,597,600,604,608,609,612,614,619,629,634,635,641,646,647,657,661,665,669,678,679,680,684,685,689,693,697,698,709,710,711,713,714,756,777,819 +0403_00580 10,11,12,13,19,20,21,144,145,179,180,183,186,187,193,284,285,287,309,333,334,335,336,338,342,345,347,353,367,375,407,417,421,431,433,435,442,444,447,463,491,525,536,538,554,557,572,580,583,600,618,638,640,641,661,672,679,680,681,685,689,690,693,697,698,699,700,705,709,710,711,712,713,777,798,819,840,841,861,862 +0403_00581 10,11,12,19,20,284,285,287,309,333,334,336,345,353,375,381,407,421,441,444,453,536,580,583,618,638,680,681,685,689,690,693,697,699,705,709,710,711 +0403_00582 10,11,12,19,20,179,180,256,284,285,287,309,333,334,342,345,353,356,357,367,371,372,375,382,383,385,406,407,417,431,435,442,447,471,477,491,499,517,521,525,542,543,545,549,553,557,565,566,568,571,574,575,579,583,585,590,591,595,596,600,604,605,607,609,618,619,620,627,631,632,635,638,641,642,652,656,661,663,664,665,667,668,669,678,679,680,681,689,690,700,709,710,711,715,736,762,778,799,825 +0403_00583 1,2,3,10,11,12,19,20,284,285,287,309,333,345,353,375,381,407,421,441,444,453,536,580,583,618,638,680,681,685,689,690,693,697,699,705 +0403_00584 10,11,12,19,20,284,285,287,309,333,345,353,375,381,407,421,441,444,453,536,580,583,618,638,680,681,685,689,690,693,697,699,705 diff --git a/processed_data/0403/0403_gradient.tsv b/processed_data/0403/0403_gradient.tsv new file mode 100644 index 000000000..88e608a98 --- /dev/null +++ b/processed_data/0403/0403_gradient.tsv @@ -0,0 +1,5 @@ +t [min] flow rate [ml/min] A [%] B [%] +0 0.28 99.5 0.5 +4 0.28 30 70 +4.5 0.28 2 98 +5.4 0.28 2 98 diff --git a/processed_data/0403/0403_info.tsv b/processed_data/0403/0403_info.tsv new file mode 100644 index 000000000..14c06dcbc --- /dev/null +++ b/processed_data/0403/0403_info.tsv @@ -0,0 +1,2 @@ +id url source comment authors name missing information mail +0403 10.1038/s41586-021-03707-9 Submitted by Fangyuan Sun Shuo Han, Will Van Treuren, Curt R. Fischer, Bryan D. Merrill, Brian C. DeFelice, Juan M. Sanchez, Steven K. Higginbottom, Leah Guthrie, Lalla A. Fall, Dylan Dodd, Michael A. Fischbach & Justin L. Sonnenburg ROASMI_82 diff --git a/processed_data/0403/0403_metadata.tsv b/processed_data/0403/0403_metadata.tsv new file mode 100644 index 000000000..60327be42 --- /dev/null +++ b/processed_data/0403/0403_metadata.tsv @@ -0,0 +1,2 @@ +id column.name column.usp.code column.length column.id column.particle.size column.temperature column.flowrate column.t0 eluent.A.h2o eluent.A.meoh eluent.A.acn eluent.A.iproh eluent.A.acetone eluent.A.hex eluent.A.chcl3 eluent.A.ch2cl2 eluent.A.hept eluent.A.formic eluent.A.formic.unit eluent.A.acetic eluent.A.acetic.unit eluent.A.trifluoroacetic eluent.A.trifluoroacetic.unit eluent.A.phosphor eluent.A.phosphor.unit eluent.A.nh4ac eluent.A.nh4ac.unit eluent.A.nh4form eluent.A.nh4form.unit eluent.A.nh4carb eluent.A.nh4carb.unit eluent.A.nh4bicarb eluent.A.nh4bicarb.unit eluent.A.nh4f eluent.A.nh4f.unit eluent.A.nh4oh eluent.A.nh4oh.unit eluent.A.trieth eluent.A.trieth.unit eluent.A.triprop eluent.A.triprop.unit eluent.A.tribut eluent.A.tribut.unit eluent.A.nndimethylhex eluent.A.nndimethylhex.unit eluent.A.medronic eluent.A.medronic.unit eluent.A.pH eluent.B.h2o eluent.B.meoh eluent.B.acn eluent.B.iproh eluent.B.acetone eluent.B.hex eluent.B.chcl3 eluent.B.ch2cl2 eluent.B.hept eluent.B.formic eluent.B.formic.unit eluent.B.acetic eluent.B.acetic.unit eluent.B.trifluoroacetic eluent.B.trifluoroacetic.unit eluent.B.phosphor eluent.B.phosphor.unit eluent.B.nh4ac eluent.B.nh4ac.unit eluent.B.nh4form eluent.B.nh4form.unit eluent.B.nh4carb eluent.B.nh4carb.unit eluent.B.nh4bicarb eluent.B.nh4bicarb.unit eluent.B.nh4f eluent.B.nh4f.unit eluent.B.nh4oh eluent.B.nh4oh.unit eluent.B.trieth eluent.B.trieth.unit eluent.B.triprop eluent.B.triprop.unit eluent.B.tribut eluent.B.tribut.unit eluent.B.nndimethylhex eluent.B.nndimethylhex.unit eluent.B.medronic eluent.B.medronic.unit eluent.B.pH eluent.C.h2o eluent.C.meoh eluent.C.acn eluent.C.iproh eluent.C.acetone eluent.C.hex eluent.C.chcl3 eluent.C.ch2cl2 eluent.C.hept eluent.C.formic eluent.C.formic.unit eluent.C.acetic eluent.C.acetic.unit eluent.C.trifluoroacetic eluent.C.trifluoroacetic.unit eluent.C.phosphor eluent.C.phosphor.unit eluent.C.nh4ac eluent.C.nh4ac.unit eluent.C.nh4form eluent.C.nh4form.unit eluent.C.nh4carb eluent.C.nh4carb.unit eluent.C.nh4bicarb eluent.C.nh4bicarb.unit eluent.C.nh4f eluent.C.nh4f.unit eluent.C.nh4oh eluent.C.nh4oh.unit eluent.C.trieth eluent.C.trieth.unit eluent.C.triprop eluent.C.triprop.unit eluent.C.tribut eluent.C.tribut.unit eluent.C.nndimethylhex eluent.C.nndimethylhex.unit eluent.C.medronic eluent.C.medronic.unit eluent.C.pH eluent.D.h2o eluent.D.meoh eluent.D.acn eluent.D.iproh eluent.D.acetone eluent.D.hex eluent.D.chcl3 eluent.D.ch2cl2 eluent.D.hept eluent.D.formic eluent.D.formic.unit eluent.D.acetic eluent.D.acetic.unit eluent.D.trifluoroacetic eluent.D.trifluoroacetic.unit eluent.D.phosphor eluent.D.phosphor.unit eluent.D.nh4ac eluent.D.nh4ac.unit eluent.D.nh4form eluent.D.nh4form.unit eluent.D.nh4carb eluent.D.nh4carb.unit eluent.D.nh4bicarb eluent.D.nh4bicarb.unit eluent.D.nh4f eluent.D.nh4f.unit eluent.D.nh4oh eluent.D.nh4oh.unit eluent.D.trieth eluent.D.trieth.unit eluent.D.triprop eluent.D.triprop.unit eluent.D.tribut eluent.D.tribut.unit eluent.D.nndimethylhex eluent.D.nndimethylhex.unit eluent.D.medronic eluent.D.medronic.unit eluent.D.pH gradient.start.A gradient.start.B gradient.start.C gradient.start.D gradient.end.A gradient.end.B gradient.end.C gradient.end.D +0403 Waters ACQUITY UPLC BEH C18 L1 100 2.1 1.7 40 0.35 0.63 100 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 6.5 mM 0 0 0 0 0 0 100 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 6.5 mM 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 99.5 0.5 0 0 2 98 0 0 diff --git a/processed_data/0403/0403_report_canonical.pdf b/processed_data/0403/0403_report_canonical.pdf new file mode 100644 index 000000000..8528c7ee0 Binary files /dev/null and b/processed_data/0403/0403_report_canonical.pdf differ diff --git a/processed_data/0403/0403_report_isomeric.pdf b/processed_data/0403/0403_report_isomeric.pdf new file mode 100644 index 000000000..5249c012d Binary files /dev/null and b/processed_data/0403/0403_report_isomeric.pdf differ diff --git a/processed_data/0403/0403_rtdata_canonical_success.tsv b/processed_data/0403/0403_rtdata_canonical_success.tsv new file mode 100644 index 000000000..03d7b140d --- /dev/null +++ b/processed_data/0403/0403_rtdata_canonical_success.tsv @@ -0,0 +1,585 @@ +id name formula rt smiles.std inchi.std inchikey.std classyfire.kingdom classyfire.superclass classyfire.class classyfire.subclass classyfire.level5 classyfire.level6 comment +0403_00001 C6H18O24P6 0.653 C1(C(C(C(C(C1OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O InChI=1S/C6H18O24P6/c7-31(8,9)25-1-2(26-32(10,11)12)4(28-34(16,17)18)6(30-36(22,23)24)5(29-35(19,20)21)3(1)27-33(13,14)15/h1-6H,(H2,7,8,9)(H2,10,11,12)(H2,13,14,15)(H2,16,17,18)(H2,19,20,21)(H2,22,23,24) IMQLKJBTEOYOSI-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Alcohols and polyols (CHEMONTID:0000129) Cyclic alcohols and derivatives (CHEMONTID:0001292) Cyclitols and derivatives (CHEMONTID:0002509) +0403_00002 C6H14O12P2 0.688 C(C1C(C(C(O1)(COP(=O)(O)O)O)O)O)OP(=O)(O)O InChI=1S/C6H14O12P2/c7-4-3(1-16-19(10,11)12)18-6(9,5(4)8)2-17-20(13,14)15/h3-5,7-9H,1-2H2,(H2,10,11,12)(H2,13,14,15) RNBGYGVWRKECFJ-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbohydrates and carbohydrate conjugates (CHEMONTID:0000011) Monosaccharides (CHEMONTID:0001540) Hexoses (CHEMONTID:0001498) +0403_00003 C6H8O6 0.692 C(C(CC(=O)O)C(=O)O)C(=O)O InChI=1S/C6H8O6/c7-4(8)1-3(6(11)12)2-5(9)10/h3H,1-2H2,(H,7,8)(H,9,10)(H,11,12) KQTIIICEAUMSDG-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Tricarboxylic acids and derivatives (CHEMONTID:0001986) NA (NA) NA (NA) +0403_00004 C6H8O7 0.702 C(C(=O)O)C(CC(=O)O)(C(=O)O)O InChI=1S/C6H8O7/c7-3(8)1-6(13,5(11)12)2-4(9)10/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12) KRKNYBCHXYNGOX-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Tricarboxylic acids and derivatives (CHEMONTID:0001986) NA (NA) NA (NA) +0403_00005 C6H8O7 0.702 C(C(C(C(=O)O)O)C(=O)O)C(=O)O InChI=1S/C6H8O7/c7-3(8)1-2(5(10)11)4(9)6(12)13/h2,4,9H,1H2,(H,7,8)(H,10,11)(H,12,13) ODBLHEXUDAPZAU-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Tricarboxylic acids and derivatives (CHEMONTID:0001986) NA (NA) NA (NA) +0403_00006 C6H6O6 0.702 C(C(=CC(=O)O)C(=O)O)C(=O)O InChI=1S/C6H6O6/c7-4(8)1-3(6(11)12)2-5(9)10/h1H,2H2,(H,7,8)(H,9,10)(H,11,12) GTZCVFVGUGFEME-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Tricarboxylic acids and derivatives (CHEMONTID:0001986) NA (NA) NA (NA) +0403_00007 C6H6O6 0.702 C(C(=CC(=O)O)C(=O)O)C(=O)O InChI=1S/C6H6O6/c7-4(8)1-3(6(11)12)2-5(9)10/h1H,2H2,(H,7,8)(H,9,10)(H,11,12) GTZCVFVGUGFEME-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Tricarboxylic acids and derivatives (CHEMONTID:0001986) NA (NA) NA (NA) +0403_00008 C21H28N6O18P3 0.703 C1=CC(=C[N+](=C1)C2C(C(C(O2)COP(=O)(O)OP(=O)(O)OCC3C(C(C(O3)N4C=NC5=C(N=CN=C54)N)OP(=O)(O)O)O)O)O)C(=O)O InChI=1S/C21H27N6O18P3/c22-17-12-18(24-7-23-17)27(8-25-12)20-16(44-46(33,34)35)14(29)11(43-20)6-41-48(38,39)45-47(36,37)40-5-10-13(28)15(30)19(42-10)26-3-1-2-9(4-26)21(31)32/h1-4,7-8,10-11,13-16,19-20,28-30H,5-6H2,(H6-,22,23,24,31,32,33,34,35,36,37,38,39)/p+1 QOTXBMGJKFVZRD-UHFFFAOYSA-O Organic compounds (CHEMONTID:0000000) Nucleosides, nucleotides, and analogues (CHEMONTID:0000289) (5'->5')-dinucleotides (CHEMONTID:0003468) NA (NA) NA (NA) NA (NA) +0403_00009 C6H13O10P 0.706 C(C(C(C(C(C(=O)O)O)O)O)O)OP(=O)(O)O InChI=1S/C6H13O10P/c7-2(1-16-17(13,14)15)3(8)4(9)5(10)6(11)12/h2-5,7-10H,1H2,(H,11,12)(H2,13,14,15) BIRSGZKFKXLSJQ-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbohydrates and carbohydrate conjugates (CHEMONTID:0000011) Monosaccharides (CHEMONTID:0001540) Monosaccharide phosphates (CHEMONTID:0001541) +0403_00010 C9H15N3O11P2 0.709 C1=CN(C(=O)N=C1N)C2C(C(C(O2)COP(=O)(O)OP(=O)(O)O)O)O InChI=1S/C9H15N3O11P2/c10-5-1-2-12(9(15)11-5)8-7(14)6(13)4(22-8)3-21-25(19,20)23-24(16,17)18/h1-2,4,6-8,13-14H,3H2,(H,19,20)(H2,10,11,15)(H2,16,17,18) ZWIADYZPOWUWEW-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Nucleosides, nucleotides, and analogues (CHEMONTID:0000289) Pyrimidine nucleotides (CHEMONTID:0001509) Pyrimidine ribonucleotides (CHEMONTID:0002147) Pyrimidine ribonucleoside diphosphates (CHEMONTID:0001621) NA (NA) +0403_00011 C9H16N3O14P3 0.709 C1=CN(C(=O)N=C1N)C2C(C(C(O2)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O InChI=1S/C9H16N3O14P3/c10-5-1-2-12(9(15)11-5)8-7(14)6(13)4(24-8)3-23-28(19,20)26-29(21,22)25-27(16,17)18/h1-2,4,6-8,13-14H,3H2,(H,19,20)(H,21,22)(H2,10,11,15)(H2,16,17,18) PCDQPRRSZKQHHS-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Nucleosides, nucleotides, and analogues (CHEMONTID:0000289) Pyrimidine nucleotides (CHEMONTID:0001509) Pyrimidine ribonucleotides (CHEMONTID:0002147) Pyrimidine ribonucleoside triphosphates (CHEMONTID:0001622) NA (NA) +0403_00012 C3H7O7P 0.71 C(C(C(=O)O)OP(=O)(O)O)O InChI=1S/C3H7O7P/c4-1-2(3(5)6)10-11(7,8)9/h2,4H,1H2,(H,5,6)(H2,7,8,9) GXIURPTVHJPJLF-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbohydrates and carbohydrate conjugates (CHEMONTID:0000011) Sugar acids and derivatives (CHEMONTID:0000215) NA (NA) +0403_00013 C3H5O6P 0.711 C=C(C(=O)O)OP(=O)(O)O InChI=1S/C3H5O6P/c1-2(3(4)5)9-10(6,7)8/h1H2,(H,4,5)(H2,6,7,8) DTBNBXWJWCWCIK-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Organic phosphoric acids and derivatives (CHEMONTID:0000402) Phosphate esters (CHEMONTID:0000408) NA (NA) NA (NA) +0403_00014 C3H7O7P 0.712 C(C(C(=O)O)O)OP(=O)(O)O InChI=1S/C3H7O7P/c4-2(3(5)6)1-10-11(7,8)9/h2,4H,1H2,(H,5,6)(H2,7,8,9) OSJPPGNTCRNQQC-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbohydrates and carbohydrate conjugates (CHEMONTID:0000011) Sugar acids and derivatives (CHEMONTID:0000215) NA (NA) +0403_00015 C10H13N4O9P 0.713 C1=NC2=C(N1C3C(C(C(O3)COP(=O)(O)O)O)O)NC(=O)NC2=O InChI=1S/C10H13N4O9P/c15-5-3(1-22-24(19,20)21)23-9(6(5)16)14-2-11-4-7(14)12-10(18)13-8(4)17/h2-3,5-6,9,15-16H,1H2,(H2,19,20,21)(H2,12,13,17,18) DCTLYFZHFGENCW-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Nucleosides, nucleotides, and analogues (CHEMONTID:0000289) Purine nucleotides (CHEMONTID:0001506) Purine ribonucleotides (CHEMONTID:0001544) Purine ribonucleoside monophosphates (CHEMONTID:0001617) NA (NA) +0403_00016 C5H12O11P2 0.713 C(C(C(C(=O)COP(=O)(O)O)O)O)OP(=O)(O)O InChI=1S/C5H12O11P2/c6-3(1-15-17(9,10)11)5(8)4(7)2-16-18(12,13)14/h3,5-6,8H,1-2H2,(H2,9,10,11)(H2,12,13,14) YAHZABJORDUQGO-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbohydrates and carbohydrate conjugates (CHEMONTID:0000011) Monosaccharides (CHEMONTID:0001540) Pentoses (CHEMONTID:0001497) +0403_00017 C9H15N2O15P3 0.716 C1=CN(C(=O)NC1=O)C2C(C(C(O2)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O InChI=1S/C9H15N2O15P3/c12-5-1-2-11(9(15)10-5)8-7(14)6(13)4(24-8)3-23-28(19,20)26-29(21,22)25-27(16,17)18/h1-2,4,6-8,13-14H,3H2,(H,19,20)(H,21,22)(H,10,12,15)(H2,16,17,18) PGAVKCOVUIYSFO-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Nucleosides, nucleotides, and analogues (CHEMONTID:0000289) Pyrimidine nucleotides (CHEMONTID:0001509) Pyrimidine ribonucleotides (CHEMONTID:0002147) Pyrimidine ribonucleoside triphosphates (CHEMONTID:0001622) NA (NA) +0403_00018 C10H15N5O10P2 0.72 C1=NC(=C2C(=N1)N(C=N2)C3C(C(C(O3)COP(=O)(O)O)OP(=O)(O)O)O)N InChI=1S/C10H15N5O10P2/c11-8-5-9(13-2-12-8)15(3-14-5)10-6(16)7(25-27(20,21)22)4(24-10)1-23-26(17,18)19/h2-4,6-7,10,16H,1H2,(H2,11,12,13)(H2,17,18,19)(H2,20,21,22) WHTCPDAXWFLDIH-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Nucleosides, nucleotides, and analogues (CHEMONTID:0000289) Purine nucleotides (CHEMONTID:0001506) Purine ribonucleotides (CHEMONTID:0001544) Purine ribonucleoside bisphosphates (CHEMONTID:0000026) Purine ribonucleoside 3',5'-bisphosphates (CHEMONTID:0002209) +0403_00019 C4H6O5 0.722 C(C(C(=O)O)O)C(=O)O InChI=1S/C4H6O5/c5-2(4(8)9)1-3(6)7/h2,5H,1H2,(H,6,7)(H,8,9) BJEPYKJPYRNKOW-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Hydroxy acids and derivatives (CHEMONTID:0000472) Beta hydroxy acids and derivatives (CHEMONTID:0001713) NA (NA) NA (NA) +0403_00020 C4H6O5 0.722 C(C(C(=O)O)O)C(=O)O InChI=1S/C4H6O5/c5-2(4(8)9)1-3(6)7/h2,5H,1H2,(H,6,7)(H,8,9) BJEPYKJPYRNKOW-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Hydroxy acids and derivatives (CHEMONTID:0000472) Beta hydroxy acids and derivatives (CHEMONTID:0001713) NA (NA) NA (NA) +0403_00021 C4H6O5 0.722 C(C(C(=O)O)O)C(=O)O InChI=1S/C4H6O5/c5-2(4(8)9)1-3(6)7/h2,5H,1H2,(H,6,7)(H,8,9) BJEPYKJPYRNKOW-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Hydroxy acids and derivatives (CHEMONTID:0000472) Beta hydroxy acids and derivatives (CHEMONTID:0001713) NA (NA) NA (NA) +0403_00022 C15H22N2O18P2 0.726 C1=CN(C(=O)NC1=O)C2C(C(C(O2)COP(=O)(O)OP(=O)(O)OC3C(C(C(C(O3)C(=O)O)O)O)O)O)O InChI=1S/C15H22N2O18P2/c18-5-1-2-17(15(26)16-5)12-9(22)6(19)4(32-12)3-31-36(27,28)35-37(29,30)34-14-10(23)7(20)8(21)11(33-14)13(24)25/h1-2,4,6-12,14,19-23H,3H2,(H,24,25)(H,27,28)(H,29,30)(H,16,18,26) HDYANYHVCAPMJV-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Nucleosides, nucleotides, and analogues (CHEMONTID:0000289) Pyrimidine nucleotides (CHEMONTID:0001509) Pyrimidine nucleotide sugars (CHEMONTID:0001296) NA (NA) NA (NA) +0403_00023 C3H8NO6P 0.727 C(C(C(=O)O)N)OP(=O)(O)O InChI=1S/C3H8NO6P/c4-2(3(5)6)1-10-11(7,8)9/h2H,1,4H2,(H,5,6)(H2,7,8,9) BZQFBWGGLXLEPQ-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0403_00024 C3H8NO6P 0.727 C(C(C(=O)O)N)OP(=O)(O)O InChI=1S/C3H8NO6P/c4-2(3(5)6)1-10-11(7,8)9/h2H,1,4H2,(H,5,6)(H2,7,8,9) BZQFBWGGLXLEPQ-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0403_00025 C6H13O9P 0.727 C(C(C(C(C(=O)CO)O)O)O)OP(=O)(O)O InChI=1S/C6H13O9P/c7-1-3(8)5(10)6(11)4(9)2-15-16(12,13)14/h4-7,9-11H,1-2H2,(H2,12,13,14) GSXOAOHZAIYLCY-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbohydrates and carbohydrate conjugates (CHEMONTID:0000011) Monosaccharides (CHEMONTID:0001540) Hexoses (CHEMONTID:0001498) +0403_00026 C6H13O9P 0.727 C(C(C(C(C(C=O)O)O)O)O)OP(=O)(O)O InChI=1S/C6H13O9P/c7-1-3(8)5(10)6(11)4(9)2-15-16(12,13)14/h1,3-6,8-11H,2H2,(H2,12,13,14) VFRROHXSMXFLSN-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbohydrates and carbohydrate conjugates (CHEMONTID:0000011) Monosaccharides (CHEMONTID:0001540) Monosaccharide phosphates (CHEMONTID:0001541) +0403_00027 C5H8O5 0.728 CC(CC(=O)O)(C(=O)O)O InChI=1S/C5H8O5/c1-5(10,4(8)9)2-3(6)7/h10H,2H2,1H3,(H,6,7)(H,8,9) XFTRTWQBIOMVPK-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Fatty Acyls (CHEMONTID:0003909) Fatty acids and conjugates (CHEMONTID:0000262) Hydroxy fatty acids (CHEMONTID:0000341) NA (NA) +0403_00028 C5H8O5 0.728 C(C(CC(=O)O)O)C(=O)O InChI=1S/C5H8O5/c6-3(1-4(7)8)2-5(9)10/h3,6H,1-2H2,(H,7,8)(H,9,10) ZQHYXNSQOIDNTL-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Hydroxy acids and derivatives (CHEMONTID:0000472) Beta hydroxy acids and derivatives (CHEMONTID:0001713) NA (NA) NA (NA) +0403_00029 C5H11O8P 0.728 C(C1C(C(C(O1)O)O)O)OP(=O)(O)O InChI=1S/C5H11O8P/c6-3-2(1-12-14(9,10)11)13-5(8)4(3)7/h2-8H,1H2,(H2,9,10,11) KTVPXOYAKDPRHY-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbohydrates and carbohydrate conjugates (CHEMONTID:0000011) Monosaccharides (CHEMONTID:0001540) Pentoses (CHEMONTID:0001497) +0403_00030 C5H8O5 0.728 C(CC(=O)O)C(C(=O)O)O InChI=1S/C5H8O5/c6-3(5(9)10)1-2-4(7)8/h3,6H,1-2H2,(H,7,8)(H,9,10) HWXBTNAVRSUOJR-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Hydroxy acids and derivatives (CHEMONTID:0000472) Short-chain hydroxy acids and derivatives (CHEMONTID:0000266) NA (NA) NA (NA) +0403_00031 C9H14N2O12P2 0.73 C1=CN(C(=O)NC1=O)C2C(C(C(O2)COP(=O)(O)OP(=O)(O)O)O)O InChI=1S/C9H14N2O12P2/c12-5-1-2-11(9(15)10-5)8-7(14)6(13)4(22-8)3-21-25(19,20)23-24(16,17)18/h1-2,4,6-8,13-14H,3H2,(H,19,20)(H,10,12,15)(H2,16,17,18) XCCTYIAWTASOJW-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Nucleosides, nucleotides, and analogues (CHEMONTID:0000289) Pyrimidine nucleotides (CHEMONTID:0001509) Pyrimidine ribonucleotides (CHEMONTID:0002147) Pyrimidine ribonucleoside diphosphates (CHEMONTID:0001621) NA (NA) +0403_00032 C6H10O8 0.73 C(C(C(C(=O)O)O)O)(C(C(=O)O)O)O InChI=1S/C6H10O8/c7-1(3(9)5(11)12)2(8)4(10)6(13)14/h1-4,7-10H,(H,11,12)(H,13,14) DSLZVSRJTYRBFB-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbohydrates and carbohydrate conjugates (CHEMONTID:0000011) Sugar acids and derivatives (CHEMONTID:0000215) Glucuronic acid derivatives (CHEMONTID:0002094) +0403_00033 C6H10O8 0.73 C(C(C(C(=O)O)O)O)(C(C(=O)O)O)O InChI=1S/C6H10O8/c7-1(3(9)5(11)12)2(8)4(10)6(13)14/h1-4,7-10H,(H,11,12)(H,13,14) DSLZVSRJTYRBFB-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbohydrates and carbohydrate conjugates (CHEMONTID:0000011) Sugar acids and derivatives (CHEMONTID:0000215) Glucuronic acid derivatives (CHEMONTID:0002094) +0403_00034 C5H6O5 0.731 C(CC(=O)O)C(=O)C(=O)O InChI=1S/C5H6O5/c6-3(5(9)10)1-2-4(7)8/h1-2H2,(H,7,8)(H,9,10) KPGXRSRHYNQIFN-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Keto acids and derivatives (CHEMONTID:0000389) Gamma-keto acids and derivatives (CHEMONTID:0001115) NA (NA) NA (NA) +0403_00035 C4H6O4 0.731 CC(C(=O)O)C(=O)O InChI=1S/C4H6O4/c1-2(3(5)6)4(7)8/h2H,1H3,(H,5,6)(H,7,8) ZIYVHBGGAOATLY-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Dicarboxylic acids and derivatives (CHEMONTID:0000346) NA (NA) NA (NA) +0403_00036 C3H4O4 0.731 C(C(=O)O)C(=O)O InChI=1S/C3H4O4/c4-2(5)1-3(6)7/h1H2,(H,4,5)(H,6,7) OFOBLEOULBTSOW-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Dicarboxylic acids and derivatives (CHEMONTID:0000346) NA (NA) NA (NA) +0403_00037 C4H6O4 0.731 C(CC(=O)O)C(=O)O InChI=1S/C4H6O4/c5-3(6)1-2-4(7)8/h1-2H2,(H,5,6)(H,7,8) KDYFGRWQOYBRFD-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Dicarboxylic acids and derivatives (CHEMONTID:0000346) NA (NA) NA (NA) +0403_00038 C4H4O4 0.731 C(=CC(=O)O)C(=O)O InChI=1S/C4H4O4/c5-3(6)1-2-4(7)8/h1-2H,(H,5,6)(H,7,8) VZCYOOQTPOCHFL-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Dicarboxylic acids and derivatives (CHEMONTID:0000346) NA (NA) NA (NA) +0403_00039 C4H4O4 0.731 C(=CC(=O)O)C(=O)O InChI=1S/C4H4O4/c5-3(6)1-2-4(7)8/h1-2H,(H,5,6)(H,7,8) VZCYOOQTPOCHFL-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Dicarboxylic acids and derivatives (CHEMONTID:0000346) NA (NA) NA (NA) +0403_00040 C3H4O3 0.733 CC(=O)C(=O)O InChI=1S/C3H4O3/c1-2(4)3(5)6/h1H3,(H,5,6) LCTONWCANYUPML-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Keto acids and derivatives (CHEMONTID:0000389) Alpha-keto acids and derivatives (CHEMONTID:0001113) NA (NA) NA (NA) +0403_00041 C6H10O5 0.733 CC(CC(=O)O)(CC(=O)O)O InChI=1S/C6H10O5/c1-6(11,2-4(7)8)3-5(9)10/h11H,2-3H2,1H3,(H,7,8)(H,9,10) NPOAOTPXWNWTSH-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Fatty Acyls (CHEMONTID:0003909) Fatty acids and conjugates (CHEMONTID:0000262) Hydroxy fatty acids (CHEMONTID:0000341) NA (NA) +0403_00042 C6H9NO5 0.733 CC(=O)NC(CC(=O)O)C(=O)O InChI=1S/C6H9NO5/c1-3(8)7-4(6(11)12)2-5(9)10/h4H,2H2,1H3,(H,7,8)(H,9,10)(H,11,12) OTCCIMWXFLJLIA-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0403_00043 C6H10O5 0.733 C(CC(C(=O)O)O)CC(=O)O InChI=1S/C6H10O5/c7-4(6(10)11)2-1-3-5(8)9/h4,7H,1-3H2,(H,8,9)(H,10,11) OTTXIFWBPRRYOG-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Fatty Acyls (CHEMONTID:0003909) Fatty acids and conjugates (CHEMONTID:0000262) Medium-chain fatty acids (CHEMONTID:0003086) NA (NA) +0403_00044 C5H8O4 0.734 C(CC(=O)O)CC(=O)O InChI=1S/C5H8O4/c6-4(7)2-1-3-5(8)9/h1-3H2,(H,6,7)(H,8,9) JFCQEDHGNNZCLN-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Dicarboxylic acids and derivatives (CHEMONTID:0000346) NA (NA) NA (NA) +0403_00045 C5H8O4 0.734 CC(CC(=O)O)C(=O)O InChI=1S/C5H8O4/c1-3(5(8)9)2-4(6)7/h3H,2H2,1H3,(H,6,7)(H,8,9) WXUAQHNMJWJLTG-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Fatty Acyls (CHEMONTID:0003909) Fatty acids and conjugates (CHEMONTID:0000262) Branched fatty acids (CHEMONTID:0000338) Methyl-branched fatty acids (CHEMONTID:0003544) +0403_00046 C5H8O4 0.734 CCC(C(=O)O)C(=O)O InChI=1S/C5H8O4/c1-2-3(4(6)7)5(8)9/h3H,2H2,1H3,(H,6,7)(H,8,9) UKFXDFUAPNAMPJ-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Fatty Acyls (CHEMONTID:0003909) Fatty acids and conjugates (CHEMONTID:0000262) Branched fatty acids (CHEMONTID:0000338) NA (NA) +0403_00047 C9H15N2O14P3 0.734 C1C(C(OC1N2C=CC(=O)NC2=O)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O InChI=1S/C9H15N2O14P3/c12-5-3-8(11-2-1-7(13)10-9(11)14)23-6(5)4-22-27(18,19)25-28(20,21)24-26(15,16)17/h1-2,5-6,8,12H,3-4H2,(H,18,19)(H,20,21)(H,10,13,14)(H2,15,16,17) AHCYMLUZIRLXAA-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Nucleosides, nucleotides, and analogues (CHEMONTID:0000289) Pyrimidine nucleotides (CHEMONTID:0001509) Pyrimidine deoxyribonucleotides (CHEMONTID:0002148) Pyrimidine deoxyribonucleoside triphosphates (CHEMONTID:0002153) Pyrimidine 2'-deoxyribonucleoside triphosphates (CHEMONTID:0002162) +0403_00048 C3H2O5 0.736 C(=O)(C(=O)O)C(=O)O InChI=1S/C3H2O5/c4-1(2(5)6)3(7)8/h(H,5,6)(H,7,8) XEEVLJKYYUVTRC-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Dicarboxylic acids and derivatives (CHEMONTID:0000346) NA (NA) NA (NA) +0403_00049 C10H16N5O14P3 0.737 C1=NC2=C(N1C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O)N=C(NC2=O)N InChI=1S/C10H16N5O14P3/c11-10-13-7-4(8(18)14-10)12-2-15(7)9-6(17)5(16)3(27-9)1-26-31(22,23)29-32(24,25)28-30(19,20)21/h2-3,5-6,9,16-17H,1H2,(H,22,23)(H,24,25)(H2,19,20,21)(H3,11,13,14,18) XKMLYUALXHKNFT-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Nucleosides, nucleotides, and analogues (CHEMONTID:0000289) Purine nucleotides (CHEMONTID:0001506) Purine ribonucleotides (CHEMONTID:0001544) Purine ribonucleoside triphosphates (CHEMONTID:0001619) NA (NA) +0403_00050 C4H6O6 0.737 C(C(C(=O)O)O)(C(=O)O)O InChI=1S/C4H6O6/c5-1(3(7)8)2(6)4(9)10/h1-2,5-6H,(H,7,8)(H,9,10) FEWJPZIEWOKRBE-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbohydrates and carbohydrate conjugates (CHEMONTID:0000011) Sugar acids and derivatives (CHEMONTID:0000215) NA (NA) +0403_00051 C4H6O6 0.737 C(C(C(=O)O)O)(C(=O)O)O InChI=1S/C4H6O6/c5-1(3(7)8)2(6)4(9)10/h1-2,5-6H,(H,7,8)(H,9,10) FEWJPZIEWOKRBE-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbohydrates and carbohydrate conjugates (CHEMONTID:0000011) Sugar acids and derivatives (CHEMONTID:0000215) NA (NA) +0403_00052 C4H10N3O5P 0.737 CN(CC(=O)O)C(=NP(=O)(O)O)N InChI=1S/C4H10N3O5P/c1-7(2-3(8)9)4(5)6-13(10,11)12/h2H2,1H3,(H,8,9)(H4,5,6,10,11,12) DRBBFCLWYRJSJZ-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0403_00053 C3H9O6P 0.738 C(C(CO)OP(=O)(O)O)O InChI=1S/C3H9O6P/c4-1-3(2-5)9-10(6,7)8/h3-5H,1-2H2,(H2,6,7,8) DHCLVCXQIBBOPH-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Glycerophospholipids (CHEMONTID:0000256) Glycerophosphates (CHEMONTID:0002214) NA (NA) NA (NA) +0403_00054 C9H15N3O10P2 0.738 C1C(C(OC1N2C=CC(=NC2=O)N)COP(=O)(O)OP(=O)(O)O)O InChI=1S/C9H15N3O10P2/c10-7-1-2-12(9(14)11-7)8-3-5(13)6(21-8)4-20-24(18,19)22-23(15,16)17/h1-2,5-6,8,13H,3-4H2,(H,18,19)(H2,10,11,14)(H2,15,16,17) FTDHDKPUHBLBTL-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organic oxoanionic compounds (CHEMONTID:0000463) Organic pyrophosphates (CHEMONTID:0001804) NA (NA) NA (NA) +0403_00055 C6H8O5 0.74 C(CC(=O)C(=O)O)CC(=O)O InChI=1S/C6H8O5/c7-4(6(10)11)2-1-3-5(8)9/h1-3H2,(H,8,9)(H,10,11) FGSBNBBHOZHUBO-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Keto acids and derivatives (CHEMONTID:0000389) Medium-chain keto acids and derivatives (CHEMONTID:0001415) NA (NA) NA (NA) +0403_00056 C6H10O4 0.74 C(CCC(=O)O)CC(=O)O InChI=1S/C6H10O4/c7-5(8)3-1-2-4-6(9)10/h1-4H2,(H,7,8)(H,9,10) WNLRTRBMVRJNCN-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Fatty Acyls (CHEMONTID:0003909) Fatty acids and conjugates (CHEMONTID:0000262) Medium-chain fatty acids (CHEMONTID:0003086) NA (NA) +0403_00057 C6H10O4 0.74 CC(CCC(=O)O)C(=O)O InChI=1S/C6H10O4/c1-4(6(9)10)2-3-5(7)8/h4H,2-3H2,1H3,(H,7,8)(H,9,10) AQYCMVICBNBXNA-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Fatty Acyls (CHEMONTID:0003909) Fatty acids and conjugates (CHEMONTID:0000262) Branched fatty acids (CHEMONTID:0000338) Methyl-branched fatty acids (CHEMONTID:0003544) +0403_00058 C6H10O4 0.74 CC(CC(=O)O)CC(=O)O InChI=1S/C6H10O4/c1-4(2-5(7)8)3-6(9)10/h4H,2-3H2,1H3,(H,7,8)(H,9,10) XJMMNTGIMDZPMU-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Fatty Acyls (CHEMONTID:0003909) Fatty acids and conjugates (CHEMONTID:0000262) Branched fatty acids (CHEMONTID:0000338) Methyl-branched fatty acids (CHEMONTID:0003544) +0403_00059 C6H10O4 0.74 COC(=O)CCCC(=O)O InChI=1S/C6H10O4/c1-10-6(9)4-2-3-5(7)8/h2-4H2,1H3,(H,7,8) IBMRTYCHDPMBFN-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Fatty Acyls (CHEMONTID:0003909) Fatty acid esters (CHEMONTID:0000324) Fatty acid methyl esters (CHEMONTID:0003417) NA (NA) +0403_00060 C3H4O3S 0.743 C(C(=O)C(=O)O)S InChI=1S/C3H4O3S/c4-2(1-7)3(5)6/h7H,1H2,(H,5,6) OJOLFAIGOXZBCI-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Keto acids and derivatives (CHEMONTID:0000389) Alpha-keto acids and derivatives (CHEMONTID:0001113) NA (NA) NA (NA) +0403_00061 C6H13O9P 0.744 C(C1C(C(C(C(O1)O)O)O)O)OP(=O)(O)O InChI=1S/C6H13O9P/c7-3-2(1-14-16(11,12)13)15-6(10)5(9)4(3)8/h2-10H,1H2,(H2,11,12,13) NBSCHQHZLSJFNQ-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbohydrates and carbohydrate conjugates (CHEMONTID:0000011) Monosaccharides (CHEMONTID:0001540) Hexoses (CHEMONTID:0001498) +0403_00062 C6H13O9P 0.744 C(C1C(C(C(C(O1)OP(=O)(O)O)O)O)O)O InChI=1S/C6H13O9P/c7-1-2-3(8)4(9)5(10)6(14-2)15-16(11,12)13/h2-10H,1H2,(H2,11,12,13) HXXFSFRBOHSIMQ-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbohydrates and carbohydrate conjugates (CHEMONTID:0000011) Monosaccharides (CHEMONTID:0001540) Monosaccharide phosphates (CHEMONTID:0001541) +0403_00063 C2H5O5P 0.746 C(C(=O)O)P(=O)(O)O InChI=1S/C2H5O5P/c3-2(4)1-8(5,6)7/h1H2,(H,3,4)(H2,5,6,7) XUYJLQHKOGNDPB-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Organic phosphonic acids and derivatives (CHEMONTID:0000419) Organic phosphonic acids (CHEMONTID:0001302) NA (NA) NA (NA) +0403_00064 C10H14N4O11P2 0.747 C1=NC2=C(C(=O)N1)N=CN2C3C(C(C(O3)COP(=O)(O)OP(=O)(O)O)O)O InChI=1S/C10H14N4O11P2/c15-6-4(1-23-27(21,22)25-26(18,19)20)24-10(7(6)16)14-3-13-5-8(14)11-2-12-9(5)17/h2-4,6-7,10,15-16H,1H2,(H,21,22)(H,11,12,17)(H2,18,19,20) JPXZQMKKFWMMGK-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Nucleosides, nucleotides, and analogues (CHEMONTID:0000289) Purine nucleotides (CHEMONTID:0001506) Purine ribonucleotides (CHEMONTID:0001544) Purine ribonucleoside diphosphates (CHEMONTID:0001618) NA (NA) +0403_00065 C3H7NO5S 0.747 C(C(C(=O)O)N)S(=O)(=O)O InChI=1S/C3H7NO5S/c4-2(3(5)6)1-10(7,8)9/h2H,1,4H2,(H,5,6)(H,7,8,9) XVOYSCVBGLVSOL-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0403_00066 C5H6O4 0.748 C=C(CC(=O)O)C(=O)O InChI=1S/C5H6O4/c1-3(5(8)9)2-4(6)7/h1-2H2,(H,6,7)(H,8,9) LVHBHZANLOWSRM-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Fatty Acyls (CHEMONTID:0003909) Fatty acids and conjugates (CHEMONTID:0000262) Branched fatty acids (CHEMONTID:0000338) NA (NA) +0403_00067 C5H6O4 0.748 CC(=CC(=O)O)C(=O)O InChI=1S/C5H6O4/c1-3(5(8)9)2-4(6)7/h2H,1H3,(H,6,7)(H,8,9) HNEGQIOMVPPMNR-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Fatty Acyls (CHEMONTID:0003909) Fatty acids and conjugates (CHEMONTID:0000262) Branched fatty acids (CHEMONTID:0000338) Methyl-branched fatty acids (CHEMONTID:0003544) +0403_00068 C10H15N5O11P2 0.751 C1=NC2=C(N1C3C(C(C(O3)COP(=O)(O)OP(=O)(O)O)O)O)N=C(NC2=O)N InChI=1S/C10H15N5O11P2/c11-10-13-7-4(8(18)14-10)12-2-15(7)9-6(17)5(16)3(25-9)1-24-28(22,23)26-27(19,20)21/h2-3,5-6,9,16-17H,1H2,(H,22,23)(H2,19,20,21)(H3,11,13,14,18) QGWNDRXFNXRZMB-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Nucleosides, nucleotides, and analogues (CHEMONTID:0000289) Purine nucleotides (CHEMONTID:0001506) Purine ribonucleotides (CHEMONTID:0001544) Purine ribonucleoside diphosphates (CHEMONTID:0001618) NA (NA) +0403_00069 C3H5NO4 0.753 C(C(=O)O)(C(=O)O)N InChI=1S/C3H5NO4/c4-1(2(5)6)3(7)8/h1H,4H2,(H,5,6)(H,7,8) JINBYESILADKFW-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0403_00070 C6H8O4 0.753 CC(=CC(=O)O)CC(=O)O InChI=1S/C6H8O4/c1-4(2-5(7)8)3-6(9)10/h2H,3H2,1H3,(H,7,8)(H,9,10) WKRBKYFIJPGYQC-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Fatty Acyls (CHEMONTID:0003909) Fatty acids and conjugates (CHEMONTID:0000262) Branched fatty acids (CHEMONTID:0000338) Methyl-branched fatty acids (CHEMONTID:0003544) +0403_00071 C9H13N2O9P 0.754 C1=CN(C(=O)NC1=O)C2C(C(C(O2)COP(=O)(O)O)O)O InChI=1S/C9H13N2O9P/c12-5-1-2-11(9(15)10-5)8-7(14)6(13)4(20-8)3-19-21(16,17)18/h1-2,4,6-8,13-14H,3H2,(H,10,12,15)(H2,16,17,18) DJJCXFVJDGTHFX-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Nucleosides, nucleotides, and analogues (CHEMONTID:0000289) Pyrimidine nucleotides (CHEMONTID:0001509) Pyrimidine ribonucleotides (CHEMONTID:0002147) Pyrimidine ribonucleoside monophosphates (CHEMONTID:0001620) NA (NA) +0403_00072 C10H15N4O14P3 0.754 C1=NC2=C(C(=O)N1)N=CN2C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O InChI=1S/C10H15N4O14P3/c15-6-4(1-25-30(21,22)28-31(23,24)27-29(18,19)20)26-10(7(6)16)14-3-13-5-8(14)11-2-12-9(5)17/h2-4,6-7,10,15-16H,1H2,(H,21,22)(H,23,24)(H,11,12,17)(H2,18,19,20) HAEJPQIATWHALX-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Nucleosides, nucleotides, and analogues (CHEMONTID:0000289) Purine nucleotides (CHEMONTID:0001506) Purine ribonucleotides (CHEMONTID:0001544) Purine ribonucleoside triphosphates (CHEMONTID:0001619) NA (NA) +0403_00073 C7H11NO5 0.756 CC(=O)NC(CCC(=O)O)C(=O)O InChI=1S/C7H11NO5/c1-4(9)8-5(7(12)13)2-3-6(10)11/h5H,2-3H2,1H3,(H,8,9)(H,10,11)(H,12,13) RFMMMVDNIPUKGG-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0403_00074 C4H7NO4 0.757 C(C(C(=O)O)N)C(=O)O InChI=1S/C4H7NO4/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H,6,7)(H,8,9) CKLJMWTZIZZHCS-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0403_00075 C4H7NO4 0.757 C(C(C(=O)O)N)C(=O)O InChI=1S/C4H7NO4/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H,6,7)(H,8,9) CKLJMWTZIZZHCS-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0403_00076 C4H6O2 0.758 CC(=O)C(=O)C InChI=1S/C4H6O2/c1-3(5)4(2)6/h1-2H3 QSJXEFYPDANLFS-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbonyl compounds (CHEMONTID:0001831) Ketones (CHEMONTID:0000118) Alpha-diketones (CHEMONTID:0001223) +0403_00077 C5H9NO4 0.758 C(CC(=O)O)C(C(=O)O)N InChI=1S/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10) WHUUTDBJXJRKMK-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0403_00078 C6H14NO8P 0.76 C(C1C(C(C(C(O1)O)N)O)O)OP(=O)(O)O InChI=1S/C6H14NO8P/c7-3-5(9)4(8)2(15-6(3)10)1-14-16(11,12)13/h2-6,8-10H,1,7H2,(H2,11,12,13) XHMJOUIAFHJHBW-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbohydrates and carbohydrate conjugates (CHEMONTID:0000011) Monosaccharides (CHEMONTID:0001540) Hexoses (CHEMONTID:0001498) +0403_00079 C6H10O7 0.761 C(C(=O)C(C(C(C(=O)O)O)O)O)O InChI=1S/C6H10O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h3-5,7,9-11H,1H2,(H,12,13) IZSRJDGCGRAUAR-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Hydroxy acids and derivatives (CHEMONTID:0000472) Medium-chain hydroxy acids and derivatives (CHEMONTID:0000299) NA (NA) NA (NA) +0403_00080 C6H11NO4 0.761 C(CC(C(=O)O)N)CC(=O)O InChI=1S/C6H11NO4/c7-4(6(10)11)2-1-3-5(8)9/h4H,1-3,7H2,(H,8,9)(H,10,11) OYIFNHCXNCRBQI-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0403_00081 C6H11NO4 0.761 C(CC(C(=O)O)N)CC(=O)O InChI=1S/C6H11NO4/c7-4(6(10)11)2-1-3-5(8)9/h4H,1-3,7H2,(H,8,9)(H,10,11) OYIFNHCXNCRBQI-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0403_00082 C6H10O7 0.761 C1(C(C(OC(C1O)O)C(=O)O)O)O InChI=1S/C6H10O7/c7-1-2(8)4(5(10)11)13-6(12)3(1)9/h1-4,6-9,12H,(H,10,11) AEMOLEFTQBMNLQ-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbohydrates and carbohydrate conjugates (CHEMONTID:0000011) Sugar acids and derivatives (CHEMONTID:0000215) Glucuronic acid derivatives (CHEMONTID:0002094) +0403_00083 C6H11NO4 0.761 CNC(CCC(=O)O)C(=O)O InChI=1S/C6H11NO4/c1-7-4(6(10)11)2-3-5(8)9/h4,7H,2-3H2,1H3,(H,8,9)(H,10,11) XLBVNMSMFQMKEY-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0403_00084 C6H10O7 0.761 C1(C(C(OC(C1O)O)C(=O)O)O)O InChI=1S/C6H10O7/c7-1-2(8)4(5(10)11)13-6(12)3(1)9/h1-4,6-9,12H,(H,10,11) AEMOLEFTQBMNLQ-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbohydrates and carbohydrate conjugates (CHEMONTID:0000011) Sugar acids and derivatives (CHEMONTID:0000215) Glucuronic acid derivatives (CHEMONTID:0002094) +0403_00085 C5H11NO2 0.762 C(CCN)CC(=O)O InChI=1S/C5H11NO2/c6-4-2-1-3-5(7)8/h1-4,6H2,(H,7,8) JJMDCOVWQOJGCB-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Delta amino acids and derivatives (CHEMONTID:0001879) +0403_00086 C4H8N4O4 0.764 C(C(=O)O)(NC(=O)N)NC(=O)N InChI=1S/C4H8N4O4/c5-3(11)7-1(2(9)10)8-4(6)12/h1H,(H,9,10)(H3,5,7,11)(H3,6,8,12) NUCLJNSWZCHRKL-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0403_00087 C7H12O4 0.764 C(CCC(=O)O)CCC(=O)O InChI=1S/C7H12O4/c8-6(9)4-2-1-3-5-7(10)11/h1-5H2,(H,8,9)(H,10,11) WLJVNTCWHIRURA-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Fatty Acyls (CHEMONTID:0003909) Fatty acids and conjugates (CHEMONTID:0000262) Medium-chain fatty acids (CHEMONTID:0003086) NA (NA) +0403_00088 C7H5NO4 0.764 C1=CC(=C(N=C1)C(=O)O)C(=O)O InChI=1S/C7H5NO4/c9-6(10)4-2-1-3-8-5(4)7(11)12/h1-3H,(H,9,10)(H,11,12) GJAWHXHKYYXBSV-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Pyridines and derivatives (CHEMONTID:0000089) Pyridinecarboxylic acids and derivatives (CHEMONTID:0001322) Pyridinecarboxylic acids (CHEMONTID:0002414) NA (NA) +0403_00089 C15H24N2O17P2 0.764 C1=CN(C(=O)NC1=O)C2C(C(C(O2)COP(=O)(O)OP(=O)(O)OC3C(C(C(C(O3)CO)O)O)O)O)O InChI=1S/C15H24N2O17P2/c18-3-5-8(20)10(22)12(24)14(32-5)33-36(28,29)34-35(26,27)30-4-6-9(21)11(23)13(31-6)17-2-1-7(19)16-15(17)25/h1-2,5-6,8-14,18,20-24H,3-4H2,(H,26,27)(H,28,29)(H,16,19,25) HSCJRCZFDFQWRP-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Nucleosides, nucleotides, and analogues (CHEMONTID:0000289) Pyrimidine nucleotides (CHEMONTID:0001509) Pyrimidine nucleotide sugars (CHEMONTID:0001296) NA (NA) NA (NA) +0403_00090 C7H12O4 0.764 CC(CCC(=O)O)CC(=O)O InChI=1S/C7H12O4/c1-5(4-7(10)11)2-3-6(8)9/h5H,2-4H2,1H3,(H,8,9)(H,10,11) SYEOWUNSTUDKGM-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Fatty Acyls (CHEMONTID:0003909) Fatty acids and conjugates (CHEMONTID:0000262) Medium-chain fatty acids (CHEMONTID:0003086) NA (NA) +0403_00091 C15H24N2O17P2 0.764 C1=CN(C(=O)NC1=O)C2C(C(C(O2)COP(=O)(O)OP(=O)(O)OC3C(C(C(C(O3)CO)O)O)O)O)O InChI=1S/C15H24N2O17P2/c18-3-5-8(20)10(22)12(24)14(32-5)33-36(28,29)34-35(26,27)30-4-6-9(21)11(23)13(31-6)17-2-1-7(19)16-15(17)25/h1-2,5-6,8-14,18,20-24H,3-4H2,(H,26,27)(H,28,29)(H,16,19,25) HSCJRCZFDFQWRP-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Nucleosides, nucleotides, and analogues (CHEMONTID:0000289) Pyrimidine nucleotides (CHEMONTID:0001509) Pyrimidine nucleotide sugars (CHEMONTID:0001296) NA (NA) NA (NA) +0403_00092 C15H24N2O17P2 0.764 C1=CN(C(=O)NC1=O)C2C(C(C(O2)COP(=O)(O)OP(=O)(O)OC3C(C(C(C(O3)CO)O)O)O)O)O InChI=1S/C15H24N2O17P2/c18-3-5-8(20)10(22)12(24)14(32-5)33-36(28,29)34-35(26,27)30-4-6-9(21)11(23)13(31-6)17-2-1-7(19)16-15(17)25/h1-2,5-6,8-14,18,20-24H,3-4H2,(H,26,27)(H,28,29)(H,16,19,25) HSCJRCZFDFQWRP-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Nucleosides, nucleotides, and analogues (CHEMONTID:0000289) Pyrimidine nucleotides (CHEMONTID:0001509) Pyrimidine nucleotide sugars (CHEMONTID:0001296) NA (NA) NA (NA) +0403_00093 C2H8NO3P 0.769 C(CP(=O)(O)O)N InChI=1S/C2H8NO3P/c3-1-2-7(4,5)6/h1-3H2,(H2,4,5,6) QQVDJLLNRSOCEL-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Organic phosphonic acids and derivatives (CHEMONTID:0000419) Organic phosphonic acids (CHEMONTID:0001302) NA (NA) NA (NA) +0403_00094 C3H7NO4S 0.769 C(C(C(=O)O)N)S(=O)O InChI=1S/C3H7NO4S/c4-2(3(5)6)1-9(7)8/h2H,1,4H2,(H,5,6)(H,7,8) ADVPTQAUNPRNPO-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0403_00095 C21H29N7O17P3 0.77 C1=CC(=C[N+](=C1)C2C(C(C(O2)COP(=O)(O)OP(=O)(O)OCC3C(C(C(O3)N4C=NC5=C(N=CN=C54)N)OP(=O)(O)O)O)O)O)C(=O)N InChI=1S/C21H28N7O17P3/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(44-46(33,34)35)14(30)11(43-21)6-41-48(38,39)45-47(36,37)40-5-10-13(29)15(31)20(42-10)27-3-1-2-9(4-27)18(23)32/h1-4,7-8,10-11,13-16,20-21,29-31H,5-6H2,(H7-,22,23,24,25,32,33,34,35,36,37,38,39)/p+1 XJLXINKUBYWONI-UHFFFAOYSA-O Organic compounds (CHEMONTID:0000000) Nucleosides, nucleotides, and analogues (CHEMONTID:0000289) (5'->5')-dinucleotides (CHEMONTID:0003468) NA (NA) NA (NA) NA (NA) +0403_00096 C5H4N2O4 0.77 C1=C(C(=O)NC(=O)N1)C(=O)O InChI=1S/C5H4N2O4/c8-3-2(4(9)10)1-6-5(11)7-3/h1H,(H,9,10)(H2,6,7,8,11) ZXYAAVBXHKCJJB-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Diazines (CHEMONTID:0001346) Pyrimidines and pyrimidine derivatives (CHEMONTID:0000075) Pyrimidinecarboxylic acids and derivatives (CHEMONTID:0001319) Pyrimidinecarboxylic acids (CHEMONTID:0002415) +0403_00097 C5H9N3O4 0.77 C(C(C(=O)O)N=C(N)N)C(=O)O InChI=1S/C5H9N3O4/c6-5(7)8-2(4(11)12)1-3(9)10/h2H,1H2,(H,9,10)(H,11,12)(H4,6,7,8) VVHOUVWJCQOYGG-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0403_00098 C2H8NO4P 0.771 C(COP(=O)(O)O)N InChI=1S/C2H8NO4P/c3-1-2-7-8(4,5)6/h1-3H2,(H2,4,5,6) SUHOOTKUPISOBE-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Organic phosphoric acids and derivatives (CHEMONTID:0000402) Phosphate esters (CHEMONTID:0000408) Phosphoethanolamines (CHEMONTID:0001266) NA (NA) +0403_00099 C8H6O4 0.771 C1=CC=C(C(=C1)C(=O)O)C(=O)O InChI=1S/C8H6O4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-4H,(H,9,10)(H,11,12) XNGIFLGASWRNHJ-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Benzoic acids and derivatives (CHEMONTID:0000176) Benzoic acids (CHEMONTID:0002565) NA (NA) +0403_00100 C10H16N5O13P3 0.771 C1=NC(=C2C(=N1)N(C=N2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O)N InChI=1S/C10H16N5O13P3/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(26-10)1-25-30(21,22)28-31(23,24)27-29(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H,23,24)(H2,11,12,13)(H2,18,19,20) ZKHQWZAMYRWXGA-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Nucleosides, nucleotides, and analogues (CHEMONTID:0000289) Purine nucleotides (CHEMONTID:0001506) Purine ribonucleotides (CHEMONTID:0001544) Purine ribonucleoside triphosphates (CHEMONTID:0001619) NA (NA) +0403_00101 C3H6O4 0.771 C(C(C(=O)O)O)O InChI=1S/C3H6O4/c4-1-2(5)3(6)7/h2,4-5H,1H2,(H,6,7) RBNPOMFGQQGHHO-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbohydrates and carbohydrate conjugates (CHEMONTID:0000011) Sugar acids and derivatives (CHEMONTID:0000215) NA (NA) +0403_00102 C10H16N5O13P3 0.771 C1C(C(OC1N2C=NC3=C2N=C(NC3=O)N)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O InChI=1S/C10H16N5O13P3/c11-10-13-8-7(9(17)14-10)12-3-15(8)6-1-4(16)5(26-6)2-25-30(21,22)28-31(23,24)27-29(18,19)20/h3-6,16H,1-2H2,(H,21,22)(H,23,24)(H2,18,19,20)(H3,11,13,14,17) HAAZLUGHYHWQIW-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Nucleosides, nucleotides, and analogues (CHEMONTID:0000289) Purine nucleotides (CHEMONTID:0001506) Purine deoxyribonucleotides (CHEMONTID:0002134) Purine deoxyribonucleoside triphosphates (CHEMONTID:0002137) Purine 2'-deoxyribonucleoside triphosphates (CHEMONTID:0002145) +0403_00103 C6H12O7 0.772 C(C(C(C(C(C(=O)O)O)O)O)O)O InChI=1S/C6H12O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h2-5,7-11H,1H2,(H,12,13) RGHNJXZEOKUKBD-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Hydroxy acids and derivatives (CHEMONTID:0000472) Medium-chain hydroxy acids and derivatives (CHEMONTID:0000299) NA (NA) NA (NA) +0403_00104 C9H14N3O7P 0.772 C1C(C(OC1N2C=CC(=NC2=O)N)COP(=O)(O)O)O InChI=1S/C9H14N3O7P/c10-7-1-2-12(9(14)11-7)8-3-5(13)6(19-8)4-18-20(15,16)17/h1-2,5-6,8,13H,3-4H2,(H2,10,11,14)(H2,15,16,17) NCMVOABPESMRCP-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Nucleosides, nucleotides, and analogues (CHEMONTID:0000289) Pyrimidine nucleotides (CHEMONTID:0001509) Pyrimidine deoxyribonucleotides (CHEMONTID:0002148) Pyrimidine deoxyribonucleoside monophosphates (CHEMONTID:0002151) Pyrimidine 2'-deoxyribonucleoside monophosphates (CHEMONTID:0002158) +0403_00105 C6H13NO8S 0.772 C(C1C(C(C(C(O1)O)N)O)O)OS(=O)(=O)O InChI=1S/C6H13NO8S/c7-3-5(9)4(8)2(15-6(3)10)1-14-16(11,12)13/h2-6,8-10H,1,7H2,(H,11,12,13) MTDHILKWIRSIHB-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbohydrates and carbohydrate conjugates (CHEMONTID:0000011) Monosaccharides (CHEMONTID:0001540) Monosaccharide sulfates (CHEMONTID:0003306) +0403_00106 C7H6O5 0.774 C1=C(C=C(C(=C1O)O)O)C(=O)O InChI=1S/C7H6O5/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1-2,8-10H,(H,11,12) LNTHITQWFMADLM-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Benzoic acids and derivatives (CHEMONTID:0000176) Hydroxybenzoic acid derivatives (CHEMONTID:0001248) Gallic acid and derivatives (CHEMONTID:0001251) +0403_00107 C16H25N5O16P2 0.774 C1=NC2=C(N1C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OC4C(C(C(C(O4)CO)O)O)O)O)O)N=C(NC2=O)N InChI=1S/C16H25N5O16P2/c17-16-19-12-6(13(28)20-16)18-3-21(12)14-10(26)8(24)5(34-14)2-33-38(29,30)37-39(31,32)36-15-11(27)9(25)7(23)4(1-22)35-15/h3-5,7-11,14-15,22-27H,1-2H2,(H,29,30)(H,31,32)(H3,17,19,20,28) MVMSCBBUIHUTGJ-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Nucleosides, nucleotides, and analogues (CHEMONTID:0000289) Purine nucleotides (CHEMONTID:0001506) Purine nucleotide sugars (CHEMONTID:0001293) NA (NA) NA (NA) +0403_00108 C7H14N2O4 0.776 C(CC(C(=O)O)N)CC(C(=O)O)N InChI=1S/C7H14N2O4/c8-4(6(10)11)2-1-3-5(9)7(12)13/h4-5H,1-3,8-9H2,(H,10,11)(H,12,13) GMKMEZVLHJARHF-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0403_00109 C2H6O4S 0.777 C(CS(=O)(=O)O)O InChI=1S/C2H6O4S/c3-1-2-7(4,5)6/h3H,1-2H2,(H,4,5,6) SUMDYPCJJOFFON-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Organic sulfonic acids and derivatives (CHEMONTID:0004434) Organosulfonic acids and derivatives (CHEMONTID:0000270) Organosulfonic acids (CHEMONTID:0001179) NA (NA) +0403_00110 C7H10O5 0.779 C1C(C(C(C=C1C(=O)O)O)O)O InChI=1S/C7H10O5/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1,4-6,8-10H,2H2,(H,11,12) JXOHGGNKMLTUBP-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Alcohols and polyols (CHEMONTID:0000129) Cyclic alcohols and derivatives (CHEMONTID:0001292) Cyclitols and derivatives (CHEMONTID:0002509) +0403_00111 C9H15N4O8P 0.779 C1=NC(=C(N1C2C(C(C(O2)COP(=O)(O)O)O)O)N)C(=O)N InChI=1S/C9H15N4O8P/c10-7-4(8(11)16)12-2-13(7)9-6(15)5(14)3(21-9)1-20-22(17,18)19/h2-3,5-6,9,14-15H,1,10H2,(H2,11,16)(H2,17,18,19) NOTGFIUVDGNKRI-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Nucleosides, nucleotides, and analogues (CHEMONTID:0000289) Imidazole ribonucleosides and ribonucleotides (CHEMONTID:0001997) 1-ribosyl-imidazolecarboxamides (CHEMONTID:0001420) NA (NA) NA (NA) +0403_00112 C7H12O6 0.781 C1C(C(C(CC1(C(=O)O)O)O)O)O InChI=1S/C7H12O6/c8-3-1-7(13,6(11)12)2-4(9)5(3)10/h3-5,8-10,13H,1-2H2,(H,11,12) AAWZDTNXLSGCEK-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Alcohols and polyols (CHEMONTID:0000129) Cyclic alcohols and derivatives (CHEMONTID:0001292) Cyclitols and derivatives (CHEMONTID:0002509) +0403_00113 C6H8O6 0.781 C(=O)C(C1C(C(C(=O)O1)O)O)O InChI=1S/C6H8O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h1-5,8-10H UYUXSRADSPPKRZ-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Lactones (CHEMONTID:0000050) Gamma butyrolactones (CHEMONTID:0001245) NA (NA) NA (NA) +0403_00114 C6H8O6 0.781 C(C(C1C(=C(C(=O)O1)O)O)O)O InChI=1S/C6H8O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2,5,7-10H,1H2 CIWBSHSKHKDKBQ-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Dihydrofurans (CHEMONTID:0001983) Furanones (CHEMONTID:0001982) Butenolides (CHEMONTID:0002223) NA (NA) +0403_00115 C10H13N4O8P 0.781 C1=NC2=C(C(=O)N1)N=CN2C3C(C(C(O3)COP(=O)(O)O)O)O InChI=1S/C10H13N4O8P/c15-6-4(1-21-23(18,19)20)22-10(7(6)16)14-3-13-5-8(14)11-2-12-9(5)17/h2-4,6-7,10,15-16H,1H2,(H,11,12,17)(H2,18,19,20) GRSZFWQUAKGDAV-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Nucleosides, nucleotides, and analogues (CHEMONTID:0000289) Purine nucleotides (CHEMONTID:0001506) Purine ribonucleotides (CHEMONTID:0001544) Purine ribonucleoside monophosphates (CHEMONTID:0001617) NA (NA) +0403_00116 C3H7NO2 0.782 CNCC(=O)O InChI=1S/C3H7NO2/c1-4-2-3(5)6/h4H,2H2,1H3,(H,5,6) FSYKKLYZXJSNPZ-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0403_00117 C3H7NO2 0.782 CC(C(=O)O)N InChI=1S/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6) QNAYBMKLOCPYGJ-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0403_00118 C3H7NO2 0.782 CC(C(=O)O)N InChI=1S/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6) QNAYBMKLOCPYGJ-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0403_00119 C7H14N2O4S 0.782 C(CSCC(C(=O)O)N)C(C(=O)O)N InChI=1S/C7H14N2O4S/c8-4(6(10)11)1-2-14-3-5(9)7(12)13/h4-5H,1-3,8-9H2,(H,10,11)(H,12,13) ILRYLPWNYFXEMH-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0403_00120 C4H8O4 0.785 C(CO)C(C(=O)O)O InChI=1S/C4H8O4/c5-2-1-3(6)4(7)8/h3,5-6H,1-2H2,(H,7,8) UFYGCFHQAXXBCF-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Hydroxy acids and derivatives (CHEMONTID:0000472) Short-chain hydroxy acids and derivatives (CHEMONTID:0000266) NA (NA) NA (NA) +0403_00121 C3H6O3 0.786 CC(C(=O)O)O InChI=1S/C3H6O3/c1-2(4)3(5)6/h2,4H,1H3,(H,5,6) JVTAAEKCZFNVCJ-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Hydroxy acids and derivatives (CHEMONTID:0000472) Alpha hydroxy acids and derivatives (CHEMONTID:0001359) NA (NA) NA (NA) +0403_00122 C3H6O3 0.786 CC(C(=O)O)O InChI=1S/C3H6O3/c1-2(4)3(5)6/h2,4H,1H3,(H,5,6) JVTAAEKCZFNVCJ-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Hydroxy acids and derivatives (CHEMONTID:0000472) Alpha hydroxy acids and derivatives (CHEMONTID:0001359) NA (NA) NA (NA) +0403_00123 C10H14N5O8P 0.787 C1=NC2=C(N1C3C(C(C(O3)COP(=O)(O)O)O)O)N=C(NC2=O)N InChI=1S/C10H14N5O8P/c11-10-13-7-4(8(18)14-10)12-2-15(7)9-6(17)5(16)3(23-9)1-22-24(19,20)21/h2-3,5-6,9,16-17H,1H2,(H2,19,20,21)(H3,11,13,14,18) RQFCJASXJCIDSX-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Nucleosides, nucleotides, and analogues (CHEMONTID:0000289) Purine nucleotides (CHEMONTID:0001506) Purine ribonucleotides (CHEMONTID:0001544) Purine ribonucleoside monophosphates (CHEMONTID:0001617) NA (NA) +0403_00124 C5H9NO4S 0.789 C(C(C(=O)O)N)SCC(=O)O InChI=1S/C5H9NO4S/c6-3(5(9)10)1-11-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10) GBFLZEXEOZUWRN-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0403_00125 C17H27N3O17P2 0.789 CC(=O)NC1C(C(C(OC1OP(=O)(O)OP(=O)(O)OCC2C(C(C(O2)N3C=CC(=O)NC3=O)O)O)CO)O)O InChI=1S/C17H27N3O17P2/c1-6(22)18-10-13(26)11(24)7(4-21)35-16(10)36-39(31,32)37-38(29,30)33-5-8-12(25)14(27)15(34-8)20-3-2-9(23)19-17(20)28/h2-3,7-8,10-16,21,24-27H,4-5H2,1H3,(H,18,22)(H,29,30)(H,31,32)(H,19,23,28) LFTYTUAZOPRMMI-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Nucleosides, nucleotides, and analogues (CHEMONTID:0000289) Pyrimidine nucleotides (CHEMONTID:0001509) Pyrimidine nucleotide sugars (CHEMONTID:0001296) NA (NA) NA (NA) +0403_00126 C17H27N3O17P2 0.789 CC(=O)NC1C(C(C(OC1OP(=O)(O)OP(=O)(O)OCC2C(C(C(O2)N3C=CC(=O)NC3=O)O)O)CO)O)O InChI=1S/C17H27N3O17P2/c1-6(22)18-10-13(26)11(24)7(4-21)35-16(10)36-39(31,32)37-38(29,30)33-5-8-12(25)14(27)15(34-8)20-3-2-9(23)19-17(20)28/h2-3,7-8,10-16,21,24-27H,4-5H2,1H3,(H,18,22)(H,29,30)(H,31,32)(H,19,23,28) LFTYTUAZOPRMMI-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Nucleosides, nucleotides, and analogues (CHEMONTID:0000289) Pyrimidine nucleotides (CHEMONTID:0001509) Pyrimidine nucleotide sugars (CHEMONTID:0001296) NA (NA) NA (NA) +0403_00127 C4H8N2O3 0.79 C(CNC(=O)N)C(=O)O InChI=1S/C4H8N2O3/c5-4(9)6-2-1-3(7)8/h1-2H2,(H,7,8)(H3,5,6,9) JSJWCHRYRHKBBW-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Organic carbonic acids and derivatives (CHEMONTID:0000364) Ureas (CHEMONTID:0000517) NA (NA) NA (NA) +0403_00128 C4H8N2O3 0.79 C(C(C(=O)O)N)C(=O)N InChI=1S/C4H8N2O3/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H2,6,7)(H,8,9) DCXYFEDJOCDNAF-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0403_00129 C4H8N2O3 0.79 C(C(=O)NCC(=O)O)N InChI=1S/C4H8N2O3/c5-1-3(7)6-2-4(8)9/h1-2,5H2,(H,6,7)(H,8,9) YMAWOPBAYDPSLA-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Peptides (CHEMONTID:0000348) Dipeptides (CHEMONTID:0004830) +0403_00130 C6H13NO6 0.791 C(C(C(C(C(C(=O)O)N)O)O)O)O InChI=1S/C6H13NO6/c7-3(6(12)13)5(11)4(10)2(9)1-8/h2-5,8-11H,1,7H2,(H,12,13) UFYKDFXCZBTLOO-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0403_00131 C2H7NO3S 0.793 C(CS(=O)(=O)O)N InChI=1S/C2H7NO3S/c3-1-2-7(4,5)6/h1-3H2,(H,4,5,6) XOAAWQZATWQOTB-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Organic sulfonic acids and derivatives (CHEMONTID:0004434) Organosulfonic acids and derivatives (CHEMONTID:0000270) Organosulfonic acids (CHEMONTID:0001179) NA (NA) +0403_00132 C3H7NO3 0.794 C(C(C(=O)O)N)O InChI=1S/C3H7NO3/c4-2(1-5)3(6)7/h2,5H,1,4H2,(H,6,7) MTCFGRXMJLQNBG-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0403_00133 C3H5NO3 0.795 C(C(=O)O)NC=O InChI=1S/C3H5NO3/c5-2-4-1-3(6)7/h2H,1H2,(H,4,5)(H,6,7) UGJBHEZMOKVTIM-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0403_00134 C9H14N3O8P 0.797 C1=CN(C(=O)N=C1N)C2C(C(C(O2)CO)OP(=O)(O)O)O InChI=1S/C9H14N3O8P/c10-5-1-2-12(9(15)11-5)8-6(14)7(4(3-13)19-8)20-21(16,17)18/h1-2,4,6-8,13-14H,3H2,(H2,10,11,15)(H2,16,17,18) UOOOPKANIPLQPU-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Nucleosides, nucleotides, and analogues (CHEMONTID:0000289) Ribonucleoside 3'-phosphates (CHEMONTID:0004404) NA (NA) NA (NA) NA (NA) +0403_00135 C4H9NO2 0.802 C(CC(=O)O)CN InChI=1S/C4H9NO2/c5-3-1-2-4(6)7/h1-3,5H2,(H,6,7) BTCSSZJGUNDROE-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Gamma amino acids and derivatives (CHEMONTID:0001880) +0403_00136 C14H26N4O11P2 0.804 C[N+](C)(C)CCOP(=O)([O-])OP(=O)(O)OCC1C(C(C(O1)N2C=CC(=NC2=O)N)O)O InChI=1S/C14H26N4O11P2/c1-18(2,3)6-7-26-30(22,23)29-31(24,25)27-8-9-11(19)12(20)13(28-9)17-5-4-10(15)16-14(17)21/h4-5,9,11-13,19-20H,6-8H2,1-3H3,(H3-,15,16,21,22,23,24,25) RZZPDXZPRHQOCG-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Nucleosides, nucleotides, and analogues (CHEMONTID:0000289) Pyrimidine nucleotides (CHEMONTID:0001509) Pyrimidine ribonucleotides (CHEMONTID:0002147) Pyrimidine ribonucleoside diphosphates (CHEMONTID:0001621) NA (NA) +0403_00137 C3H7NO2S 0.806 C(C(C(=O)O)N)S InChI=1S/C3H7NO2S/c4-2(1-7)3(5)6/h2,7H,1,4H2,(H,5,6) XUJNEKJLAYXESH-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0403_00138 C8H20NO6P 0.809 C[N+](C)(C)CCOP(=O)([O-])OCC(CO)O InChI=1S/C8H20NO6P/c1-9(2,3)4-5-14-16(12,13)15-7-8(11)6-10/h8,10-11H,4-7H2,1-3H3 SUHOQUVVVLNYQR-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Glycerophospholipids (CHEMONTID:0000256) Glycerophosphocholines (CHEMONTID:0002213) NA (NA) NA (NA) +0403_00139 C5H12N2O3S 0.809 CS(=N)(=O)CCC(C(=O)O)N InChI=1S/C5H12N2O3S/c1-11(7,10)3-2-4(6)5(8)9/h4,7H,2-3,6H2,1H3,(H,8,9) SXTAYKAGBXMACB-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0403_00140 C2H7NO2S 0.809 C(CS(=O)O)N InChI=1S/C2H7NO2S/c3-1-2-6(4)5/h1-3H2,(H,4,5) VVIUBCNYACGLLV-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Sulfinic acids and derivatives (CHEMONTID:0000269) Sulfinic acids (CHEMONTID:0001269) NA (NA) NA (NA) +0403_00141 C5H10N2O3 0.81 C(CC(=O)N)C(C(=O)O)N InChI=1S/C5H10N2O3/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H2,7,8)(H,9,10) ZDXPYRJPNDTMRX-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0403_00142 C7H8O5 0.81 C1C(C(C(=O)C=C1C(=O)O)O)O InChI=1S/C7H8O5/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1,5-6,9-10H,2H2,(H,11,12) SLWWJZMPHJJOPH-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbonyl compounds (CHEMONTID:0001831) Ketones (CHEMONTID:0000118) Cyclic ketones (CHEMONTID:0003487) +0403_00143 C4H9NO3 0.812 CC(C(C(=O)O)N)O InChI=1S/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8) AYFVYJQAPQTCCC-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0403_00144 C4H9NO3 0.812 C(CO)C(C(=O)O)N InChI=1S/C4H9NO3/c5-3(1-2-6)4(7)8/h3,6H,1-2,5H2,(H,7,8) UKAUYVFTDYCKQA-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0403_00145 C4H9NO3 0.812 CC(C(C(=O)O)N)O InChI=1S/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8) AYFVYJQAPQTCCC-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0403_00146 C5H9NO3 0.813 C(CC(=O)O)C(=O)CN InChI=1S/C5H9NO3/c6-3-4(7)1-2-5(8)9/h1-3,6H2,(H,8,9) ZGXJTSGNIOSYLO-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Delta amino acids and derivatives (CHEMONTID:0001879) +0403_00147 C5H9NO3 0.813 C1C(CNC1C(=O)O)O InChI=1S/C5H9NO3/c7-3-1-4(5(8)9)6-2-3/h3-4,6-7H,1-2H2,(H,8,9) PMMYEEVYMWASQN-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0403_00148 C5H9NO3 0.813 C1C(CNC1C(=O)O)O InChI=1S/C5H9NO3/c7-3-1-4(5(8)9)6-2-3/h3-4,6-7H,1-2H2,(H,8,9) PMMYEEVYMWASQN-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0403_00149 C5H9NO3 0.813 C1C(CNC1C(=O)O)O InChI=1S/C5H9NO3/c7-3-1-4(5(8)9)6-2-3/h3-4,6-7H,1-2H2,(H,8,9) PMMYEEVYMWASQN-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0403_00150 C5H9NO3 0.813 C1C(CNC1C(=O)O)O InChI=1S/C5H9NO3/c7-3-1-4(5(8)9)6-2-3/h3-4,6-7H,1-2H2,(H,8,9) PMMYEEVYMWASQN-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0403_00151 C8H20NO6P 0.813 C[N+](C)(C)CCOP(=O)([O-])OCC(CO)O InChI=1S/C8H20NO6P/c1-9(2,3)4-5-14-16(12,13)15-7-8(11)6-10/h8,10-11H,4-7H2,1-3H3 SUHOQUVVVLNYQR-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Glycerophospholipids (CHEMONTID:0000256) Glycerophosphocholines (CHEMONTID:0002213) NA (NA) NA (NA) +0403_00152 C6H12O6 0.817 C(C1C(C(C(C(O1)O)O)O)O)O InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2 WQZGKKKJIJFFOK-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbohydrates and carbohydrate conjugates (CHEMONTID:0000011) Monosaccharides (CHEMONTID:0001540) Hexoses (CHEMONTID:0001498) +0403_00153 C11H19NO9 0.818 CC(=O)NC1C(CC(OC1C(C(CO)O)O)(C(=O)O)O)O InChI=1S/C11H19NO9/c1-4(14)12-7-5(15)2-11(20,10(18)19)21-9(7)8(17)6(16)3-13/h5-9,13,15-17,20H,2-3H2,1H3,(H,12,14)(H,18,19) SQVRNKJHWKZAKO-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbohydrates and carbohydrate conjugates (CHEMONTID:0000011) Sugar acids and derivatives (CHEMONTID:0000215) Sugar amino acids and derivatives (CHEMONTID:0001366) +0403_00154 C9H20N2O2 0.819 C[N+](C)(C)CCCCC(C(=O)[O-])N InChI=1S/C9H20N2O2/c1-11(2,3)7-5-4-6-8(10)9(12)13/h8H,4-7,10H2,1-3H3 MXNRLFUSFKVQSK-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0403_00155 C8H8O5 0.82 C1=CC(=C(C=C1C(C(=O)O)O)O)O InChI=1S/C8H8O5/c9-5-2-1-4(3-6(5)10)7(11)8(12)13/h1-3,7,9-11H,(H,12,13) RGHMISIYKIHAJW-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Phenols (CHEMONTID:0000134) Benzenediols (CHEMONTID:0001286) Catechols (CHEMONTID:0000135) NA (NA) +0403_00156 C6H14O6 0.822 C(C(C(C(C(CO)O)O)O)O)O InChI=1S/C6H14O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3-12H,1-2H2 FBPFZTCFMRRESA-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbohydrates and carbohydrate conjugates (CHEMONTID:0000011) Sugar alcohols (CHEMONTID:0002210) NA (NA) +0403_00157 C6H14O6 0.822 C(C(C(C(C(CO)O)O)O)O)O InChI=1S/C6H14O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3-12H,1-2H2 FBPFZTCFMRRESA-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbohydrates and carbohydrate conjugates (CHEMONTID:0000011) Sugar alcohols (CHEMONTID:0002210) NA (NA) +0403_00158 C6H12O5 0.822 C1C(C(C(OC1O)CO)O)O InChI=1S/C6H12O5/c7-2-4-6(10)3(8)1-5(9)11-4/h3-10H,1-2H2 PMMURAAUARKVCB-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbohydrates and carbohydrate conjugates (CHEMONTID:0000011) Monosaccharides (CHEMONTID:0001540) Hexoses (CHEMONTID:0001498) +0403_00159 C7H12O5 0.825 CC(C)C(CC(=O)O)(C(=O)O)O InChI=1S/C7H12O5/c1-4(2)7(12,6(10)11)3-5(8)9/h4,12H,3H2,1-2H3,(H,8,9)(H,10,11) BITYXLXUCSKTJS-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Fatty Acyls (CHEMONTID:0003909) Fatty acids and conjugates (CHEMONTID:0000262) Hydroxy fatty acids (CHEMONTID:0000341) NA (NA) +0403_00160 C3H7N3O2 0.826 C(C(=O)O)N=C(N)N InChI=1S/C3H7N3O2/c4-3(5)6-1-2(7)8/h1H2,(H,7,8)(H4,4,5,6) BPMFZUMJYQTVII-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0403_00161 C4H6N4O3 0.827 C1(C(=O)NC(=O)N1)NC(=O)N InChI=1S/C4H6N4O3/c5-3(10)6-1-2(9)8-4(11)7-1/h1H,(H3,5,6,10)(H2,7,8,9,11) POJWUDADGALRAB-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Azoles (CHEMONTID:0000436) Imidazoles (CHEMONTID:0000078) NA (NA) NA (NA) +0403_00162 C7H6O6S 0.827 C1=CC(=C(C=C1S(=O)(=O)O)C(=O)O)O InChI=1S/C7H6O6S/c8-6-2-1-4(14(11,12)13)3-5(6)7(9)10/h1-3,8H,(H,9,10)(H,11,12,13) YCPXWRQRBFJBPZ-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Benzenesulfonic acids and derivatives (CHEMONTID:0000032) Sulfobenzoic acids (CHEMONTID:0000034) 3-sulfobenzoic acids (CHEMONTID:0002761) +0403_00163 C7H12O3 0.827 C1CC(CCC1C(=O)O)O InChI=1S/C7H12O3/c8-6-3-1-5(2-4-6)7(9)10/h5-6,8H,1-4H2,(H,9,10) HCFRWBBJISAZNK-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Alcohols and polyols (CHEMONTID:0000129) Secondary alcohols (CHEMONTID:0001661) Cyclohexanols (CHEMONTID:0002647) +0403_00164 C4H5NO3 0.828 C(=CC(=O)O)C(=O)N InChI=1S/C4H5NO3/c5-3(6)1-2-4(7)8/h1-2H,(H2,5,6)(H,7,8) FSQQTNAZHBEJLS-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Fatty Acyls (CHEMONTID:0003909) Fatty acids and conjugates (CHEMONTID:0000262) Straight chain fatty acids (CHEMONTID:0000333) NA (NA) +0403_00165 C4H7NO2 0.829 C1CC1(C(=O)O)N InChI=1S/C4H7NO2/c5-4(1-2-4)3(6)7/h1-2,5H2,(H,6,7) PAJPWUMXBYXFCZ-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0403_00166 C9H13N2O8P 0.829 C1C(C(OC1N2C=CC(=O)NC2=O)COP(=O)(O)O)O InChI=1S/C9H13N2O8P/c12-5-3-8(11-2-1-7(13)10-9(11)14)19-6(5)4-18-20(15,16)17/h1-2,5-6,8,12H,3-4H2,(H,10,13,14)(H2,15,16,17) JSRLJPSBLDHEIO-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Nucleosides, nucleotides, and analogues (CHEMONTID:0000289) Pyrimidine nucleotides (CHEMONTID:0001509) Pyrimidine deoxyribonucleotides (CHEMONTID:0002148) Pyrimidine deoxyribonucleoside monophosphates (CHEMONTID:0002151) Pyrimidine 2'-deoxyribonucleoside monophosphates (CHEMONTID:0002158) +0403_00167 C5H9NO4 0.83 CC(=O)NC(CO)C(=O)O InChI=1S/C5H9NO4/c1-3(8)6-4(2-7)5(9)10/h4,7H,2H2,1H3,(H,6,8)(H,9,10) JJIHLJJYMXLCOY-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0403_00168 C6H13N3O3 0.831 C(CC(C(=O)O)N)CNC(=O)N InChI=1S/C6H13N3O3/c7-4(5(10)11)2-1-3-9-6(8)12/h4H,1-3,7H2,(H,10,11)(H3,8,9,12) RHGKLRLOHDJJDR-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0403_00169 C7H15NO3 0.831 C[N+](C)(C)CC(CC(=O)[O-])O InChI=1S/C7H15NO3/c1-8(2,3)5-6(9)4-7(10)11/h6,9H,4-5H2,1-3H3 PHIQHXFUZVPYII-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic nitrogen compounds (CHEMONTID:0004707) Organonitrogen compounds (CHEMONTID:0000278) Quaternary ammonium salts (CHEMONTID:0000503) Carnitines (CHEMONTID:0001609) NA (NA) +0403_00170 C6H14N2O3 0.832 C(CC(C(=O)O)N)C(CN)O InChI=1S/C6H14N2O3/c7-3-4(9)1-2-5(8)6(10)11/h4-5,9H,1-3,7-8H2,(H,10,11) YSMODUONRAFBET-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0403_00171 C6H14N2O3 0.832 C(CC(C(=O)O)N)C(CN)O InChI=1S/C6H14N2O3/c7-3-4(9)1-2-5(8)6(10)11/h4-5,9H,1-3,7-8H2,(H,10,11) YSMODUONRAFBET-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0403_00172 C8H13NO6 0.836 C(COC(=O)CCC(=O)O)C(C(=O)O)N InChI=1S/C8H13NO6/c9-5(8(13)14)3-4-15-7(12)2-1-6(10)11/h5H,1-4,9H2,(H,10,11)(H,13,14) GNISQJGXJIDKDJ-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0403_00173 C6H10N2O4 0.837 CC(=O)NC(CC(=O)N)C(=O)O InChI=1S/C6H10N2O4/c1-3(9)8-4(6(11)12)2-5(7)10/h4H,2H2,1H3,(H2,7,10)(H,8,9)(H,11,12) HXFOXFJUNFFYMO-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0403_00174 C4H9NO2 0.839 CN(C)CC(=O)O InChI=1S/C4H9NO2/c1-5(2)3-4(6)7/h3H2,1-2H3,(H,6,7) FFDGPVCHZBVARC-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0403_00175 C5H12O5 0.839 C(C(C(C(CO)O)O)O)O InChI=1S/C5H12O5/c6-1-3(8)5(10)4(9)2-7/h3-10H,1-2H2 HEBKCHPVOIAQTA-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbohydrates and carbohydrate conjugates (CHEMONTID:0000011) Sugar alcohols (CHEMONTID:0002210) NA (NA) +0403_00176 C4H9NO2 0.839 CC(C)(C(=O)O)N InChI=1S/C4H9NO2/c1-4(2,5)3(6)7/h5H2,1-2H3,(H,6,7) FUOOLUPWFVMBKG-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0403_00177 C4H9NO2 0.839 CCC(C(=O)O)N InChI=1S/C4H9NO2/c1-2-3(5)4(6)7/h3H,2,5H2,1H3,(H,6,7) QWCKQJZIFLGMSD-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0403_00178 C5H12O5 0.839 C(C(C(C(CO)O)O)O)O InChI=1S/C5H12O5/c6-1-3(8)5(10)4(9)2-7/h3-10H,1-2H2 HEBKCHPVOIAQTA-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbohydrates and carbohydrate conjugates (CHEMONTID:0000011) Sugar alcohols (CHEMONTID:0002210) NA (NA) +0403_00179 C4H9NO2 0.839 CC(CN)C(=O)O InChI=1S/C4H9NO2/c1-3(2-5)4(6)7/h3H,2,5H2,1H3,(H,6,7) QCHPKSFMDHPSNR-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Beta amino acids and derivatives (CHEMONTID:0001878) +0403_00180 C5H12O5 0.839 C(C(C(C(CO)O)O)O)O InChI=1S/C5H12O5/c6-1-3(8)5(10)4(9)2-7/h3-10H,1-2H2 HEBKCHPVOIAQTA-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbohydrates and carbohydrate conjugates (CHEMONTID:0000011) Sugar alcohols (CHEMONTID:0002210) NA (NA) +0403_00181 C4H9NO2 0.839 CCC(C(=O)O)N InChI=1S/C4H9NO2/c1-2-3(5)4(6)7/h3H,2,5H2,1H3,(H,6,7) QWCKQJZIFLGMSD-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0403_00182 C7H15NO2 0.842 C[N+](C)(C)CCCC(=O)[O-] InChI=1S/C7H15NO2/c1-8(2,3)6-4-5-7(9)10/h4-6H2,1-3H3 JHPNVNIEXXLNTR-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Fatty Acyls (CHEMONTID:0003909) Fatty acids and conjugates (CHEMONTID:0000262) Straight chain fatty acids (CHEMONTID:0000333) NA (NA) +0403_00183 C12H22O11 0.842 C(C1C(C(C(C(O1)OC2C(OC(C(C2O)O)O)CO)O)O)O)O InChI=1S/C12H22O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-20H,1-2H2 GUBGYTABKSRVRQ-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbohydrates and carbohydrate conjugates (CHEMONTID:0000011) Glycosyl compounds (CHEMONTID:0002105) O-glycosyl compounds (CHEMONTID:0002207) +0403_00184 C5H12N2O2 0.844 C(CC(C(=O)O)N)CN InChI=1S/C5H12N2O2/c6-3-1-2-4(7)5(8)9/h4H,1-3,6-7H2,(H,8,9) AHLPHDHHMVZTML-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0403_00185 C5H12N2O2 0.844 C(CC(C(=O)O)N)CN InChI=1S/C5H12N2O2/c6-3-1-2-4(7)5(8)9/h4H,1-3,6-7H2,(H,8,9) AHLPHDHHMVZTML-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0403_00186 C6H13NO5 0.844 C(C1C(C(C(C(O1)O)N)O)O)O InChI=1S/C6H13NO5/c7-3-5(10)4(9)2(1-8)12-6(3)11/h2-6,8-11H,1,7H2 MSWZFWKMSRAUBD-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbohydrates and carbohydrate conjugates (CHEMONTID:0000011) Monosaccharides (CHEMONTID:0001540) Hexoses (CHEMONTID:0001498) +0403_00187 C16H25N5O16P2 0.844 C1=NC2=C(N1C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OC4C(C(C(C(O4)CO)O)O)O)O)O)N=C(NC2=O)N InChI=1S/C16H25N5O16P2/c17-16-19-12-6(13(28)20-16)18-3-21(12)14-10(26)8(24)5(34-14)2-33-38(29,30)37-39(31,32)36-15-11(27)9(25)7(23)4(1-22)35-15/h3-5,7-11,14-15,22-27H,1-2H2,(H,29,30)(H,31,32)(H3,17,19,20,28) MVMSCBBUIHUTGJ-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Nucleosides, nucleotides, and analogues (CHEMONTID:0000289) Purine nucleotides (CHEMONTID:0001506) Purine nucleotide sugars (CHEMONTID:0001293) NA (NA) NA (NA) +0403_00188 C6H12O6 0.846 C1(C(C(C(C(C1O)O)O)O)O)O InChI=1S/C6H12O6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-12H CDAISMWEOUEBRE-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Alcohols and polyols (CHEMONTID:0000129) Secondary alcohols (CHEMONTID:0001661) Cyclohexanols (CHEMONTID:0002647) +0403_00189 C6H12O6 0.846 C(C1C(C(C(C(O1)O)O)O)O)O InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2 WQZGKKKJIJFFOK-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbohydrates and carbohydrate conjugates (CHEMONTID:0000011) Monosaccharides (CHEMONTID:0001540) Hexoses (CHEMONTID:0001498) +0403_00190 C6H12O6 0.846 C(C1C(C(C(C(O1)O)O)O)O)O InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2 WQZGKKKJIJFFOK-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbohydrates and carbohydrate conjugates (CHEMONTID:0000011) Monosaccharides (CHEMONTID:0001540) Hexoses (CHEMONTID:0001498) +0403_00191 C6H12O6 0.846 C(C(C(C(C(=O)CO)O)O)O)O InChI=1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3,5-9,11-12H,1-2H2 BJHIKXHVCXFQLS-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbohydrates and carbohydrate conjugates (CHEMONTID:0000011) Monosaccharides (CHEMONTID:0001540) NA (NA) +0403_00192 C6H12O6 0.846 C(C1C(C(C(C(O1)O)O)O)O)O InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2 WQZGKKKJIJFFOK-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbohydrates and carbohydrate conjugates (CHEMONTID:0000011) Monosaccharides (CHEMONTID:0001540) Hexoses (CHEMONTID:0001498) +0403_00193 C6H12O6 0.846 C(C1C(C(C(C(O1)O)O)O)O)O InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2 WQZGKKKJIJFFOK-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbohydrates and carbohydrate conjugates (CHEMONTID:0000011) Monosaccharides (CHEMONTID:0001540) Hexoses (CHEMONTID:0001498) +0403_00194 C6H12O6 0.846 C1C(C(C(C(O1)(CO)O)O)O)O InChI=1S/C6H12O6/c7-2-6(11)5(10)4(9)3(8)1-12-6/h3-5,7-11H,1-2H2 LKDRXBCSQODPBY-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbohydrates and carbohydrate conjugates (CHEMONTID:0000011) Monosaccharides (CHEMONTID:0001540) NA (NA) +0403_00195 C6H12O6 0.846 C1C(C(C(C(O1)(CO)O)O)O)O InChI=1S/C6H12O6/c7-2-6(11)5(10)4(9)3(8)1-12-6/h3-5,7-11H,1-2H2 LKDRXBCSQODPBY-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbohydrates and carbohydrate conjugates (CHEMONTID:0000011) Monosaccharides (CHEMONTID:0001540) NA (NA) +0403_00196 C6H12O6 0.846 C(C1C(C(C(C(O1)O)O)O)O)O InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2 WQZGKKKJIJFFOK-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbohydrates and carbohydrate conjugates (CHEMONTID:0000011) Monosaccharides (CHEMONTID:0001540) Hexoses (CHEMONTID:0001498) +0403_00197 C6H12O6 0.846 C1C(C(C(C(O1)(CO)O)O)O)O InChI=1S/C6H12O6/c7-2-6(11)5(10)4(9)3(8)1-12-6/h3-5,7-11H,1-2H2 LKDRXBCSQODPBY-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbohydrates and carbohydrate conjugates (CHEMONTID:0000011) Monosaccharides (CHEMONTID:0001540) NA (NA) +0403_00198 C6H12O6 0.846 C1C(C(C(C(O1)(CO)O)O)O)O InChI=1S/C6H12O6/c7-2-6(11)5(10)4(9)3(8)1-12-6/h3-5,7-11H,1-2H2 LKDRXBCSQODPBY-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbohydrates and carbohydrate conjugates (CHEMONTID:0000011) Monosaccharides (CHEMONTID:0001540) NA (NA) +0403_00199 C6H12O6 0.846 C(C1C(C(C(C(O1)O)O)O)O)O InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2 WQZGKKKJIJFFOK-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbohydrates and carbohydrate conjugates (CHEMONTID:0000011) Monosaccharides (CHEMONTID:0001540) Hexoses (CHEMONTID:0001498) +0403_00200 C5H11NO2 0.847 C[N+](C)(C)CC(=O)[O-] InChI=1S/C5H11NO2/c1-6(2,3)4-5(7)8/h4H2,1-3H3 KWIUHFFTVRNATP-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0403_00201 C10H15N5O10P2 0.847 C1=NC(=C2C(=N1)N(C=N2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)O)O)O)N InChI=1S/C10H15N5O10P2/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(24-10)1-23-27(21,22)25-26(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H2,11,12,13)(H2,18,19,20) XTWYTFMLZFPYCI-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Nucleosides, nucleotides, and analogues (CHEMONTID:0000289) Purine nucleotides (CHEMONTID:0001506) Purine ribonucleotides (CHEMONTID:0001544) Purine ribonucleoside diphosphates (CHEMONTID:0001618) NA (NA) +0403_00202 C4H7NO3 0.847 CC(=O)NCC(=O)O InChI=1S/C4H7NO3/c1-3(6)5-2-4(7)8/h2H2,1H3,(H,5,6)(H,7,8) OKJIRPAQVSHGFK-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0403_00203 C5H6N2O4 0.847 C1C(NC(=O)NC1=O)C(=O)O InChI=1S/C5H6N2O4/c8-3-1-2(4(9)10)6-5(11)7-3/h2H,1H2,(H,9,10)(H2,6,7,8,11) UFIVEPVSAGBUSI-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0403_00204 C5H7NO3 0.849 C1CC(=O)NC1C(=O)O InChI=1S/C5H7NO3/c7-4-2-1-3(6-4)5(8)9/h3H,1-2H2,(H,6,7)(H,8,9) ODHCTXKNWHHXJC-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0403_00205 C5H7NO3 0.849 C1CC(=O)NC1C(=O)O InChI=1S/C5H7NO3/c7-4-2-1-3(6-4)5(8)9/h3H,1-2H2,(H,6,7)(H,8,9) ODHCTXKNWHHXJC-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0403_00206 C5H7NO3 0.849 C1CC(=O)NC1C(=O)O InChI=1S/C5H7NO3/c7-4-2-1-3(6-4)5(8)9/h3H,1-2H2,(H,6,7)(H,8,9) ODHCTXKNWHHXJC-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0403_00207 C5H10O5 0.852 C1C(C(C(C(O1)O)O)O)O InChI=1S/C5H10O5/c6-2-1-10-5(9)4(8)3(2)7/h2-9H,1H2 SRBFZHDQGSBBOR-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbohydrates and carbohydrate conjugates (CHEMONTID:0000011) Monosaccharides (CHEMONTID:0001540) Pentoses (CHEMONTID:0001497) +0403_00208 C5H10O5 0.852 C(C1C(C(C(O1)O)O)O)O InChI=1S/C5H10O5/c6-1-2-3(7)4(8)5(9)10-2/h2-9H,1H2 HMFHBZSHGGEWLO-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbohydrates and carbohydrate conjugates (CHEMONTID:0000011) Monosaccharides (CHEMONTID:0001540) Pentoses (CHEMONTID:0001497) +0403_00209 C5H10O5 0.852 C1C(C(C(C(O1)O)O)O)O InChI=1S/C5H10O5/c6-2-1-10-5(9)4(8)3(2)7/h2-9H,1H2 SRBFZHDQGSBBOR-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbohydrates and carbohydrate conjugates (CHEMONTID:0000011) Monosaccharides (CHEMONTID:0001540) Pentoses (CHEMONTID:0001497) +0403_00210 C4H10O4 0.852 C(C(C(CO)O)O)O InChI=1S/C4H10O4/c5-1-3(7)4(8)2-6/h3-8H,1-2H2 UNXHWFMMPAWVPI-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbohydrates and carbohydrate conjugates (CHEMONTID:0000011) Sugar alcohols (CHEMONTID:0002210) NA (NA) +0403_00211 C4H10O4 0.852 C(C(C(CO)O)O)O InChI=1S/C4H10O4/c5-1-3(7)4(8)2-6/h3-8H,1-2H2 UNXHWFMMPAWVPI-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbohydrates and carbohydrate conjugates (CHEMONTID:0000011) Sugar alcohols (CHEMONTID:0002210) NA (NA) +0403_00212 C5H10O5 0.852 C1C(C(C(C(O1)O)O)O)O InChI=1S/C5H10O5/c6-2-1-10-5(9)4(8)3(2)7/h2-9H,1H2 SRBFZHDQGSBBOR-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbohydrates and carbohydrate conjugates (CHEMONTID:0000011) Monosaccharides (CHEMONTID:0001540) Pentoses (CHEMONTID:0001497) +0403_00213 C5H10O5 0.852 C1C(C(C(C(O1)O)O)O)O InChI=1S/C5H10O5/c6-2-1-10-5(9)4(8)3(2)7/h2-9H,1H2 SRBFZHDQGSBBOR-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbohydrates and carbohydrate conjugates (CHEMONTID:0000011) Monosaccharides (CHEMONTID:0001540) Pentoses (CHEMONTID:0001497) +0403_00214 C5H10O5 0.852 C1C(C(C(C(O1)O)O)O)O InChI=1S/C5H10O5/c6-2-1-10-5(9)4(8)3(2)7/h2-9H,1H2 SRBFZHDQGSBBOR-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbohydrates and carbohydrate conjugates (CHEMONTID:0000011) Monosaccharides (CHEMONTID:0001540) Pentoses (CHEMONTID:0001497) +0403_00215 C7H7NO3 0.853 C1=CC(=C(C=C1C(=O)O)N)O InChI=1S/C7H7NO3/c8-5-3-4(7(10)11)1-2-6(5)9/h1-3,9H,8H2,(H,10,11) MRBKRZAPGUCWOS-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Benzoic acids and derivatives (CHEMONTID:0000176) Hydroxybenzoic acid derivatives (CHEMONTID:0001248) NA (NA) +0403_00216 C7H7NO3 0.853 C1=C(C=C(C=C1N)O)C(=O)O InChI=1S/C7H7NO3/c8-5-1-4(7(10)11)2-6(9)3-5/h1-3,9H,8H2,(H,10,11) QPEJHSFTZVMSJH-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Benzoic acids and derivatives (CHEMONTID:0000176) Hydroxybenzoic acid derivatives (CHEMONTID:0001248) NA (NA) +0403_00217 C6H14N2O2 0.855 C(CCN)CC(C(=O)O)N InChI=1S/C6H14N2O2/c7-4-2-1-3-5(8)6(9)10/h5H,1-4,7-8H2,(H,9,10) KDXKERNSBIXSRK-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0403_00218 C8H9NO3 0.855 C1=CC(=CC=C1C(C(=O)O)N)O InChI=1S/C8H9NO3/c9-7(8(11)12)5-1-3-6(10)4-2-5/h1-4,7,10H,9H2,(H,11,12) LJCWONGJFPCTTL-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0403_00219 C7H6O6S 0.857 C1=CC(=CC=C1C(=O)O)OS(=O)(=O)O InChI=1S/C7H6O6S/c8-7(9)5-1-3-6(4-2-5)13-14(10,11)12/h1-4H,(H,8,9)(H,10,11,12) RJTYSXVYCZAUHE-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Organic sulfuric acids and derivatives (CHEMONTID:0000403) Arylsulfates (CHEMONTID:0004258) Phenylsulfates (CHEMONTID:0002626) NA (NA) +0403_00220 C7H6O6S 0.857 C1=CC(=CC(=C1)OS(=O)(=O)O)C(=O)O InChI=1S/C7H6O6S/c8-7(9)5-2-1-3-6(4-5)13-14(10,11)12/h1-4H,(H,8,9)(H,10,11,12) MZYPOJMKJHCOQG-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Organic sulfuric acids and derivatives (CHEMONTID:0000403) Arylsulfates (CHEMONTID:0004258) Phenylsulfates (CHEMONTID:0002626) NA (NA) +0403_00221 C4H8O3 0.86 CC(CC(=O)O)O InChI=1S/C4H8O3/c1-3(5)2-4(6)7/h3,5H,2H2,1H3,(H,6,7) WHBMMWSBFZVSSR-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Hydroxy acids and derivatives (CHEMONTID:0000472) Beta hydroxy acids and derivatives (CHEMONTID:0001713) NA (NA) NA (NA) +0403_00222 C4H8O3 0.86 CC(CC(=O)O)O InChI=1S/C4H8O3/c1-3(5)2-4(6)7/h3,5H,2H2,1H3,(H,6,7) WHBMMWSBFZVSSR-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Hydroxy acids and derivatives (CHEMONTID:0000472) Beta hydroxy acids and derivatives (CHEMONTID:0001713) NA (NA) NA (NA) +0403_00223 C4H8O3 0.86 CCC(C(=O)O)O InChI=1S/C4H8O3/c1-2-3(5)4(6)7/h3,5H,2H2,1H3,(H,6,7) AFENDNXGAFYKQO-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Hydroxy acids and derivatives (CHEMONTID:0000472) Alpha hydroxy acids and derivatives (CHEMONTID:0001359) NA (NA) NA (NA) +0403_00224 C4H8O3 0.86 CC(CO)C(=O)O InChI=1S/C4H8O3/c1-3(2-5)4(6)7/h3,5H,2H2,1H3,(H,6,7) DBXBTMSZEOQQDU-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Hydroxy acids and derivatives (CHEMONTID:0000472) Beta hydroxy acids and derivatives (CHEMONTID:0001713) NA (NA) NA (NA) +0403_00225 C6H10O6 0.861 C(C(C1C(C(C(=O)O1)O)O)O)O InChI=1S/C6H10O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2-5,7-10H,1H2 SXZYCXMUPBBULW-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Lactones (CHEMONTID:0000050) Gamma butyrolactones (CHEMONTID:0001245) NA (NA) NA (NA) +0403_00226 C8H15NO6 0.862 CC(=O)NC1C(C(C(OC1O)CO)O)O InChI=1S/C8H15NO6/c1-3(11)9-5-7(13)6(12)4(2-10)15-8(5)14/h4-8,10,12-14H,2H2,1H3,(H,9,11) OVRNDRQMDRJTHS-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbohydrates and carbohydrate conjugates (CHEMONTID:0000011) Aminosaccharides (CHEMONTID:0003305) Amino sugars (CHEMONTID:0001148) +0403_00227 C3H7NO2 0.863 C(CN)C(=O)O InChI=1S/C3H7NO2/c4-2-1-3(5)6/h1-2,4H2,(H,5,6) UCMIRNVEIXFBKS-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Beta amino acids and derivatives (CHEMONTID:0001878) +0403_00228 C8H15NO2 0.863 C1CC(CCC1CN)C(=O)O InChI=1S/C8H15NO2/c9-5-6-1-3-7(4-2-6)8(10)11/h6-7H,1-5,9H2,(H,10,11) GYDJEQRTZSCIOI-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Amino acids (CHEMONTID:0004176) +0403_00229 C3H8N2O2 0.863 C(C(C(=O)O)N)N InChI=1S/C3H8N2O2/c4-1-2(5)3(6)7/h2H,1,4-5H2,(H,6,7) PECYZEOJVXMISF-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0403_00230 C6H5NO3 0.864 C1=CC(=O)NC=C1C(=O)O InChI=1S/C6H5NO3/c8-5-2-1-4(3-7-5)6(9)10/h1-3H,(H,7,8)(H,9,10) BLHCMGRVFXRYRN-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Pyridines and derivatives (CHEMONTID:0000089) Pyridinecarboxylic acids and derivatives (CHEMONTID:0001322) Pyridinecarboxylic acids (CHEMONTID:0002414) NA (NA) +0403_00231 C6H9N3O2 0.865 C1=C(NC=N1)CC(C(=O)O)N InChI=1S/C6H9N3O2/c7-5(6(10)11)1-4-2-8-3-9-4/h2-3,5H,1,7H2,(H,8,9)(H,10,11) HNDVDQJCIGZPNO-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0403_00232 C7H6O4 0.867 C1=CC(=C(C=C1C(=O)O)O)O InChI=1S/C7H6O4/c8-5-2-1-4(7(10)11)3-6(5)9/h1-3,8-9H,(H,10,11) YQUVCSBJEUQKSH-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Benzoic acids and derivatives (CHEMONTID:0000176) Hydroxybenzoic acid derivatives (CHEMONTID:0001248) NA (NA) +0403_00233 C7H6O4 0.867 C1=C(C=C(C=C1O)O)C(=O)O InChI=1S/C7H6O4/c8-5-1-4(7(10)11)2-6(9)3-5/h1-3,8-9H,(H,10,11) UYEMGAFJOZZIFP-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Benzoic acids and derivatives (CHEMONTID:0000176) Hydroxybenzoic acid derivatives (CHEMONTID:0001248) NA (NA) +0403_00234 C5H4N2O4 0.868 C1=C(NC(=O)NC1=O)C(=O)O InChI=1S/C5H4N2O4/c8-3-1-2(4(9)10)6-5(11)7-3/h1H,(H,9,10)(H2,6,7,8,11) PXQPEWDEAKTCGB-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Diazines (CHEMONTID:0001346) Pyrimidines and pyrimidine derivatives (CHEMONTID:0000075) Pyrimidinecarboxylic acids and derivatives (CHEMONTID:0001319) Pyrimidinecarboxylic acids (CHEMONTID:0002415) +0403_00235 C5H6N2O2 0.868 C1=C(NC=N1)CC(=O)O InChI=1S/C5H6N2O2/c8-5(9)1-4-2-6-3-7-4/h2-3H,1H2,(H,6,7)(H,8,9) PRJKNHOMHKJCEJ-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Azoles (CHEMONTID:0000436) Imidazoles (CHEMONTID:0000078) Substituted imidazoles (CHEMONTID:0002310) Imidazolyl carboxylic acids and derivatives (CHEMONTID:0001227) +0403_00236 C7H15N3O3 0.869 C(CCNC(=O)N)CC(C(=O)O)N InChI=1S/C7H15N3O3/c8-5(6(11)12)3-1-2-4-10-7(9)13/h5H,1-4,8H2,(H,11,12)(H3,9,10,13) XIGSAGMEBXLVJJ-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0403_00237 C6H10O5 0.871 C1C2C(C(C(C(O1)O2)O)O)O InChI=1S/C6H10O5/c7-3-2-1-10-6(11-2)5(9)4(3)8/h2-9H,1H2 TWNIBLMWSKIRAT-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Oxepanes (CHEMONTID:0001729) NA (NA) NA (NA) NA (NA) +0403_00238 C4H9N3O2 0.872 CN(CC(=O)O)C(=N)N InChI=1S/C4H9N3O2/c1-7(4(5)6)2-3(8)9/h2H2,1H3,(H3,5,6)(H,8,9) CVSVTCORWBXHQV-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0403_00239 C19H19N7O6 0.872 C1=CC(=CC=C1C(=O)NC(CCC(=O)O)C(=O)O)NCC2=CN=C3C(=N2)C(=O)NC(=N3)N InChI=1S/C19H19N7O6/c20-19-25-15-14(17(30)26-19)23-11(8-22-15)7-21-10-3-1-9(2-4-10)16(29)24-12(18(31)32)5-6-13(27)28/h1-4,8,12,21H,5-7H2,(H,24,29)(H,27,28)(H,31,32)(H3,20,22,25,26,30) OVBPIULPVIDEAO-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Pteridines and derivatives (CHEMONTID:0000109) Pterins and derivatives (CHEMONTID:0000110) Pteroic acids and derivatives (CHEMONTID:0001228) Folic acids and derivatives (CHEMONTID:0000255) +0403_00240 C7H12N2O4 0.873 CC(=O)NC(CCC(=O)N)C(=O)O InChI=1S/C7H12N2O4/c1-4(10)9-5(7(12)13)2-3-6(8)11/h5H,2-3H2,1H3,(H2,8,11)(H,9,10)(H,12,13) KSMRODHGGIIXDV-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0403_00241 C7H6O5 0.874 C1=CC(=C(C(=C1C(=O)O)O)O)O InChI=1S/C7H6O5/c8-4-2-1-3(7(11)12)5(9)6(4)10/h1-2,8-10H,(H,11,12) BRRSNXCXLSVPFC-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Benzoic acids and derivatives (CHEMONTID:0000176) Hydroxybenzoic acid derivatives (CHEMONTID:0001248) Salicylic acid and derivatives (CHEMONTID:0000487) +0403_00242 C9H17NO4 0.874 CC(=O)OC(CC(=O)[O-])C[N+](C)(C)C InChI=1S/C9H17NO4/c1-7(11)14-8(5-9(12)13)6-10(2,3)4/h8H,5-6H2,1-4H3 RDHQFKQIGNGIED-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Fatty Acyls (CHEMONTID:0003909) Fatty acid esters (CHEMONTID:0000324) Acyl carnitines (CHEMONTID:0001095) NA (NA) +0403_00243 C7H7NO2 0.875 C[N+]1=CC=CC(=C1)C(=O)[O-] InChI=1S/C7H7NO2/c1-8-4-2-3-6(5-8)7(9)10/h2-5H,1H3 WWNNZCOKKKDOPX-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Alkaloids and derivatives (CHEMONTID:0000279) NA (NA) NA (NA) NA (NA) NA (NA) +0403_00244 C7H7NO2 0.875 C1=CC(=CC=C1C(=O)O)N InChI=1S/C7H7NO2/c8-6-3-1-5(2-4-6)7(9)10/h1-4H,8H2,(H,9,10) ALYNCZNDIQEVRV-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Benzoic acids and derivatives (CHEMONTID:0000176) Aminobenzoic acids and derivatives (CHEMONTID:0000281) Aminobenzoic acids (CHEMONTID:0002948) +0403_00245 C9H14N4O3 0.875 C1=C(NC=N1)CC(C(=O)O)NC(=O)CCN InChI=1S/C9H14N4O3/c10-2-1-8(14)13-7(9(15)16)3-6-4-11-5-12-6/h4-5,7H,1-3,10H2,(H,11,12)(H,13,14)(H,15,16) CQOVPNPJLQNMDC-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Peptidomimetics (CHEMONTID:0001813) Hybrid peptides (CHEMONTID:0002010) NA (NA) NA (NA) +0403_00246 C5H4N4O3 0.876 C12=C(NC(=O)N1)NC(=O)NC2=O InChI=1S/C5H4N4O3/c10-3-1-2(7-4(11)6-1)8-5(12)9-3/h(H4,6,7,8,9,10,11,12) LEHOTFFKMJEONL-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Imidazopyrimidines (CHEMONTID:0001797) Purines and purine derivatives (CHEMONTID:0000245) Xanthines (CHEMONTID:0000247) NA (NA) +0403_00247 C6H12O5 0.876 CC1C(C(C(C(O1)O)O)O)O InChI=1S/C6H12O5/c1-2-3(7)4(8)5(9)6(10)11-2/h2-10H,1H3 SHZGCJCMOBCMKK-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbohydrates and carbohydrate conjugates (CHEMONTID:0000011) Monosaccharides (CHEMONTID:0001540) Hexoses (CHEMONTID:0001498) +0403_00248 C10H15N5O10P2 0.876 C1C(C(OC1N2C=NC3=C2N=C(NC3=O)N)COP(=O)(O)OP(=O)(O)O)O InChI=1S/C10H15N5O10P2/c11-10-13-8-7(9(17)14-10)12-3-15(8)6-1-4(16)5(24-6)2-23-27(21,22)25-26(18,19)20/h3-6,16H,1-2H2,(H,21,22)(H2,18,19,20)(H3,11,13,14,17) CIKGWCTVFSRMJU-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Nucleosides, nucleotides, and analogues (CHEMONTID:0000289) Purine nucleotides (CHEMONTID:0001506) Purine deoxyribonucleotides (CHEMONTID:0002134) Purine deoxyribonucleoside diphosphates (CHEMONTID:0002136) Purine 2'-deoxyribonucleoside diphosphates (CHEMONTID:0002139) +0403_00249 C6H12O5 0.876 CC(C(C(C(C=O)O)O)O)O InChI=1S/C6H12O5/c1-3(8)5(10)6(11)4(9)2-7/h2-6,8-11H,1H3 PNNNRSAQSRJVSB-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbohydrates and carbohydrate conjugates (CHEMONTID:0000011) Monosaccharides (CHEMONTID:0001540) Hexoses (CHEMONTID:0001498) +0403_00250 C5H9NO2 0.877 C1CC(NC1)C(=O)O InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8) ONIBWKKTOPOVIA-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0403_00251 C5H9NO2 0.877 C1CC(NC1)C(=O)O InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8) ONIBWKKTOPOVIA-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0403_00252 C8H8O4 0.878 COC1=C(C=CC(=C1)C(=O)O)O InChI=1S/C8H8O4/c1-12-7-4-5(8(10)11)2-3-6(7)9/h2-4,9H,1H3,(H,10,11) WKOLLVMJNQIZCI-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Benzoic acids and derivatives (CHEMONTID:0000176) Methoxybenzoic acids and derivatives (CHEMONTID:0002344) M-methoxybenzoic acids and derivatives (CHEMONTID:0002347) +0403_00253 C8H8O4 0.878 C1=CC(=CC=C1C(C(=O)O)O)O InChI=1S/C8H8O4/c9-6-3-1-5(2-4-6)7(10)8(11)12/h1-4,7,9-10H,(H,11,12) YHXHKYRQLYQUIH-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Phenols (CHEMONTID:0000134) 1-hydroxy-2-unsubstituted benzenoids (CHEMONTID:0004646) NA (NA) NA (NA) +0403_00254 C5H11N3O2 0.878 C(CC(=O)O)CN=C(N)N InChI=1S/C5H11N3O2/c6-5(7)8-3-1-2-4(9)10/h1-3H2,(H,9,10)(H4,6,7,8) TUHVEAJXIMEOSA-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Gamma amino acids and derivatives (CHEMONTID:0001880) +0403_00255 C8H8O4 0.878 C1=CC(=C(C=C1CC(=O)O)O)O InChI=1S/C8H8O4/c9-6-2-1-5(3-7(6)10)4-8(11)12/h1-3,9-10H,4H2,(H,11,12) CFFZDZCDUFSOFZ-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Phenols (CHEMONTID:0000134) Benzenediols (CHEMONTID:0001286) Catechols (CHEMONTID:0000135) NA (NA) +0403_00256 C12H22O11 0.878 C(C1C(C(C(C(O1)OC2(C(C(C(O2)CO)O)O)CO)O)O)O)O InChI=1S/C12H22O11/c13-1-4-6(16)8(18)9(19)11(21-4)23-12(3-15)10(20)7(17)5(2-14)22-12/h4-11,13-20H,1-3H2 CZMRCDWAGMRECN-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbohydrates and carbohydrate conjugates (CHEMONTID:0000011) Glycosyl compounds (CHEMONTID:0002105) O-glycosyl compounds (CHEMONTID:0002207) +0403_00257 C12H22O11 0.878 C(C1C(C(C(C(O1)OC2C(OC(C(C2O)O)O)CO)O)O)O)O InChI=1S/C12H22O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-20H,1-2H2 GUBGYTABKSRVRQ-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbohydrates and carbohydrate conjugates (CHEMONTID:0000011) Glycosyl compounds (CHEMONTID:0002105) O-glycosyl compounds (CHEMONTID:0002207) +0403_00258 C10H15N2O8P 0.878 CC1=CN(C(=O)NC1=O)C2CC(C(O2)COP(=O)(O)O)O InChI=1S/C10H15N2O8P/c1-5-3-12(10(15)11-9(5)14)8-2-6(13)7(20-8)4-19-21(16,17)18/h3,6-8,13H,2,4H2,1H3,(H,11,14,15)(H2,16,17,18) GYOZYWVXFNDGLU-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Nucleosides, nucleotides, and analogues (CHEMONTID:0000289) Pyrimidine nucleotides (CHEMONTID:0001509) Pyrimidine deoxyribonucleotides (CHEMONTID:0002148) Pyrimidine deoxyribonucleoside monophosphates (CHEMONTID:0002151) Pyrimidine 2'-deoxyribonucleoside monophosphates (CHEMONTID:0002158) +0403_00259 C8H14O4 0.878 C(CCCC(=O)O)CCC(=O)O InChI=1S/C8H14O4/c9-7(10)5-3-1-2-4-6-8(11)12/h1-6H2,(H,9,10)(H,11,12) TYFQFVWCELRYAO-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Fatty Acyls (CHEMONTID:0003909) Fatty acids and conjugates (CHEMONTID:0000262) Medium-chain fatty acids (CHEMONTID:0003086) NA (NA) +0403_00260 C12H22O11 0.878 C(C1C(C(C(C(O1)OC2C(OC(C(C2O)O)O)CO)O)O)O)O InChI=1S/C12H22O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-20H,1-2H2 GUBGYTABKSRVRQ-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbohydrates and carbohydrate conjugates (CHEMONTID:0000011) Glycosyl compounds (CHEMONTID:0002105) O-glycosyl compounds (CHEMONTID:0002207) +0403_00261 C12H22O11 0.878 C(C1C(C(C(C(O1)OC2C(OC(C2O)(CO)O)CO)O)O)O)O InChI=1S/C12H22O11/c13-1-4-6(16)7(17)8(18)11(21-4)22-9-5(2-14)23-12(20,3-15)10(9)19/h4-11,13-20H,1-3H2 JCQLYHFGKNRPGE-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbohydrates and carbohydrate conjugates (CHEMONTID:0000011) Glycosyl compounds (CHEMONTID:0002105) O-glycosyl compounds (CHEMONTID:0002207) +0403_00262 C10H12N4O6 0.878 C1=NC2=C(N1C3C(C(C(O3)CO)O)O)NC(=O)NC2=O InChI=1S/C10H12N4O6/c15-1-3-5(16)6(17)9(20-3)14-2-11-4-7(14)12-10(19)13-8(4)18/h2-3,5-6,9,15-17H,1H2,(H2,12,13,18,19) UBORTCNDUKBEOP-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Nucleosides, nucleotides, and analogues (CHEMONTID:0000289) Purine nucleosides (CHEMONTID:0000479) NA (NA) NA (NA) NA (NA) +0403_00263 C8H8O4 0.878 C1=CC(=CC(=C1)O)C(C(=O)O)O InChI=1S/C8H8O4/c9-6-3-1-2-5(4-6)7(10)8(11)12/h1-4,7,9-10H,(H,11,12) OLSDAJRAVOVKLG-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Phenols (CHEMONTID:0000134) 1-hydroxy-4-unsubstituted benzenoids (CHEMONTID:0004647) NA (NA) NA (NA) +0403_00264 C5H9NO4 0.878 CC(=O)OCC(C(=O)O)N InChI=1S/C5H9NO4/c1-3(7)10-2-4(6)5(8)9/h4H,2,6H2,1H3,(H,8,9) VZXPDPZARILFQX-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0403_00265 C8H16N2O3 0.878 CC(=O)NC(CCCCN)C(=O)O InChI=1S/C8H16N2O3/c1-6(11)10-7(8(12)13)4-2-3-5-9/h7H,2-5,9H2,1H3,(H,10,11)(H,12,13) VEYYWZRYIYDQJM-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0403_00266 C12H22O11 0.878 C(C1C(C(C(C(O1)OC2C(OC(C(C2O)O)O)CO)O)O)O)O InChI=1S/C12H22O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-20H,1-2H2 GUBGYTABKSRVRQ-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbohydrates and carbohydrate conjugates (CHEMONTID:0000011) Glycosyl compounds (CHEMONTID:0002105) O-glycosyl compounds (CHEMONTID:0002207) +0403_00267 C12H22O11 0.878 C(C1C(C(C(C(O1)OC2C(OC(C(C2O)O)O)CO)O)O)O)O InChI=1S/C12H22O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-20H,1-2H2 GUBGYTABKSRVRQ-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbohydrates and carbohydrate conjugates (CHEMONTID:0000011) Glycosyl compounds (CHEMONTID:0002105) O-glycosyl compounds (CHEMONTID:0002207) +0403_00268 C12H22O11 0.878 C(C1C(C(C(C(O1)OCC2C(C(C(O2)(CO)O)O)O)O)O)O)O InChI=1S/C12H22O11/c13-1-4-6(15)8(17)9(18)11(22-4)21-2-5-7(16)10(19)12(20,3-14)23-5/h4-11,13-20H,1-3H2 PVXPPJIGRGXGCY-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbohydrates and carbohydrate conjugates (CHEMONTID:0000011) Glycosyl compounds (CHEMONTID:0002105) O-glycosyl compounds (CHEMONTID:0002207) +0403_00269 C12H22O11 0.878 C(C1C(C(C(C(O1)OCC2C(C(C(C(O2)O)O)O)O)O)O)O)O InChI=1S/C12H22O11/c13-1-3-5(14)8(17)10(19)12(23-3)21-2-4-6(15)7(16)9(18)11(20)22-4/h3-20H,1-2H2 DLRVVLDZNNYCBX-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbohydrates and carbohydrate conjugates (CHEMONTID:0000011) Glycosyl compounds (CHEMONTID:0002105) O-glycosyl compounds (CHEMONTID:0002207) +0403_00270 C12H22O11 0.878 C(C1C(C(C(C(O1)OC(C(C(CO)O)O)C(=O)CO)O)O)O)O InChI=1S/C12H22O11/c13-1-4(16)7(18)11(5(17)2-14)23-12-10(21)9(20)8(19)6(3-15)22-12/h4,6-16,18-21H,1-3H2 RULSWEULPANCDV-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Fatty Acyls (CHEMONTID:0003909) Fatty acyl glycosides (CHEMONTID:0001766) Fatty acyl glycosides of mono- and disaccharides (CHEMONTID:0003861) NA (NA) +0403_00271 C10H17NO5 0.878 C(CCCC(=O)O)CCC(=O)NCC(=O)O InChI=1S/C10H17NO5/c12-8(11-7-10(15)16)5-3-1-2-4-6-9(13)14/h1-7H2,(H,11,12)(H,13,14)(H,15,16) HXATVKDSYDWTCX-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0403_00272 C18H32O16 0.879 C(C1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3(C(C(C(O3)CO)O)O)CO)O)O)O)O)O)O)O InChI=1S/C18H32O16/c19-1-5-8(22)11(25)13(27)16(31-5)30-3-7-9(23)12(26)14(28)17(32-7)34-18(4-21)15(29)10(24)6(2-20)33-18/h5-17,19-29H,1-4H2 MUPFEKGTMRGPLJ-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbohydrates and carbohydrate conjugates (CHEMONTID:0000011) Oligosaccharides (CHEMONTID:0000198) NA (NA) +0403_00273 C5H8O3 0.879 CC(=O)CCC(=O)O InChI=1S/C5H8O3/c1-4(6)2-3-5(7)8/h2-3H2,1H3,(H,7,8) JOOXCMJARBKPKM-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Keto acids and derivatives (CHEMONTID:0000389) Gamma-keto acids and derivatives (CHEMONTID:0001115) NA (NA) NA (NA) +0403_00274 C18H32O16 0.879 C(C1C(C(C(C(O1)OC2C(OC(C(C2O)O)OC3C(OC(C(C3O)O)O)CO)CO)O)O)O)O InChI=1S/C18H32O16/c19-1-4-7(22)8(23)12(27)17(31-4)34-15-6(3-21)32-18(13(28)10(15)25)33-14-5(2-20)30-16(29)11(26)9(14)24/h4-29H,1-3H2 FYGDTMLNYKFZSV-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbohydrates and carbohydrate conjugates (CHEMONTID:0000011) Oligosaccharides (CHEMONTID:0000198) NA (NA) +0403_00275 C15H23N5O14P2 0.879 C1=NC(=C2C(=N1)N(C=N2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OCC4C(C(C(O4)O)O)O)O)O)N InChI=1S/C15H23N5O14P2/c16-12-7-13(18-3-17-12)20(4-19-7)14-10(23)8(21)5(32-14)1-30-35(26,27)34-36(28,29)31-2-6-9(22)11(24)15(25)33-6/h3-6,8-11,14-15,21-25H,1-2H2,(H,26,27)(H,28,29)(H2,16,17,18) SRNWOUGRCWSEMX-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Nucleosides, nucleotides, and analogues (CHEMONTID:0000289) Purine nucleotides (CHEMONTID:0001506) Purine nucleotide sugars (CHEMONTID:0001293) NA (NA) NA (NA) +0403_00276 C11H19N3O6 0.879 CCC(C(=O)NCC(=O)O)NC(=O)CCC(C(=O)O)N InChI=1S/C11H19N3O6/c1-2-7(10(18)13-5-9(16)17)14-8(15)4-3-6(12)11(19)20/h6-7H,2-5,12H2,1H3,(H,13,18)(H,14,15)(H,16,17)(H,19,20) JCMUOFQHZLPHQP-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Peptides (CHEMONTID:0000348) Oligopeptides (CHEMONTID:0004831) +0403_00277 C6H13NO4 0.88 C(CO)N(CCO)CC(=O)O InChI=1S/C6H13NO4/c8-3-1-7(2-4-9)5-6(10)11/h8-9H,1-5H2,(H,10,11) FSVCELGFZIQNCK-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0403_00278 C10H14N5O6P 0.88 C1C(C(OC1N2C=NC3=C(N=CN=C32)N)COP(=O)(O)O)O InChI=1S/C10H14N5O6P/c11-9-8-10(13-3-12-9)15(4-14-8)7-1-5(16)6(21-7)2-20-22(17,18)19/h3-7,16H,1-2H2,(H2,11,12,13)(H2,17,18,19) KHWCHTKSEGGWEX-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Nucleosides, nucleotides, and analogues (CHEMONTID:0000289) Purine nucleotides (CHEMONTID:0001506) Purine deoxyribonucleotides (CHEMONTID:0002134) Purine deoxyribonucleoside monophosphates (CHEMONTID:0002135) Purine 2'-deoxyribonucleoside monophosphates (CHEMONTID:0002141) +0403_00279 C10H16N5O12P3 0.88 C1C(C(OC1N2C=NC3=C(N=CN=C32)N)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O InChI=1S/C10H16N5O12P3/c11-9-8-10(13-3-12-9)15(4-14-8)7-1-5(16)6(25-7)2-24-29(20,21)27-30(22,23)26-28(17,18)19/h3-7,16H,1-2H2,(H,20,21)(H,22,23)(H2,11,12,13)(H2,17,18,19) SUYVUBYJARFZHO-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Nucleosides, nucleotides, and analogues (CHEMONTID:0000289) Purine nucleotides (CHEMONTID:0001506) Purine deoxyribonucleotides (CHEMONTID:0002134) Purine deoxyribonucleoside triphosphates (CHEMONTID:0002137) Purine 2'-deoxyribonucleoside triphosphates (CHEMONTID:0002145) +0403_00280 C6H12O5 0.88 C1C(C(C(C(O1)CO)O)O)O InChI=1S/C6H12O5/c7-1-4-6(10)5(9)3(8)2-11-4/h3-10H,1-2H2 MPCAJMNYNOGXPB-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbohydrates and carbohydrate conjugates (CHEMONTID:0000011) Monosaccharides (CHEMONTID:0001540) NA (NA) +0403_00281 C21H29N7O14P2 0.88 C1C=CN(C=C1C(=O)N)C2C(C(C(O2)COP(=O)(O)OP(=O)(O)OCC3C(C(C(O3)N4C=NC5=C(N=CN=C54)N)O)O)O)O InChI=1S/C21H29N7O14P2/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(32)14(30)11(41-21)6-39-44(36,37)42-43(34,35)38-5-10-13(29)15(31)20(40-10)27-3-1-2-9(4-27)18(23)33/h1,3-4,7-8,10-11,13-16,20-21,29-32H,2,5-6H2,(H2,23,33)(H,34,35)(H,36,37)(H2,22,24,25) BOPGDPNILDQYTO-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Nucleosides, nucleotides, and analogues (CHEMONTID:0000289) (5'->5')-dinucleotides (CHEMONTID:0003468) NA (NA) NA (NA) NA (NA) +0403_00282 C24H42O21 0.88 C(C1C(C(C(C(O1)OCC2C(C(C(C(O2)OCC3C(C(C(C(O3)OC4(C(C(C(O4)CO)O)O)CO)O)O)O)O)O)O)O)O)O)O InChI=1S/C24H42O21/c25-1-6-10(28)14(32)17(35)21(41-6)39-3-8-11(29)15(33)18(36)22(42-8)40-4-9-12(30)16(34)19(37)23(43-9)45-24(5-27)20(38)13(31)7(2-26)44-24/h6-23,25-38H,1-5H2 UQZIYBXSHAGNOE-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbohydrates and carbohydrate conjugates (CHEMONTID:0000011) Oligosaccharides (CHEMONTID:0000198) NA (NA) +0403_00283 C21H27N6O15P2 0.88 C1=CC(=C[N+](=C1)C2C(C(C(O2)COP(=O)(O)OP(=O)(O)OCC3C(C(C(O3)N4C=NC5=C4N=CNC5=O)O)O)O)O)C(=O)N InChI=1S/C21H26N6O15P2/c22-17(32)9-2-1-3-26(4-9)20-15(30)13(28)10(40-20)5-38-43(34,35)42-44(36,37)39-6-11-14(29)16(31)21(41-11)27-8-25-12-18(27)23-7-24-19(12)33/h1-4,7-8,10-11,13-16,20-21,28-31H,5-6H2,(H4-,22,23,24,32,33,34,35,36,37)/p+1 DGVSIBCCYUVRNA-UHFFFAOYSA-O Organic compounds (CHEMONTID:0000000) Nucleosides, nucleotides, and analogues (CHEMONTID:0000289) (5'->5')-dinucleotides (CHEMONTID:0003468) NA (NA) NA (NA) NA (NA) +0403_00284 C10H14N5O7P 0.881 C1=NC(=C2C(=N1)N(C=N2)C3C(C(C(O3)COP(=O)(O)O)O)O)N InChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(22-10)1-21-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20) UDMBCSSLTHHNCD-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Nucleosides, nucleotides, and analogues (CHEMONTID:0000289) Purine nucleotides (CHEMONTID:0001506) Purine ribonucleotides (CHEMONTID:0001544) Purine ribonucleoside monophosphates (CHEMONTID:0001617) NA (NA) +0403_00285 C6H6O4 0.881 C1=C(OC(=C1)C(=O)O)CO InChI=1S/C6H6O4/c7-3-4-1-2-5(10-4)6(8)9/h1-2,7H,3H2,(H,8,9) PCSKKIUURRTAEM-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Furans (CHEMONTID:0000076) Furoic acid and derivatives (CHEMONTID:0004758) Furoic acids (CHEMONTID:0001448) NA (NA) +0403_00286 C10H15N5O9P2 0.881 C1C(C(OC1N2C=NC3=C(N=CN=C32)N)COP(=O)(O)OP(=O)(O)O)O InChI=1S/C10H15N5O9P2/c11-9-8-10(13-3-12-9)15(4-14-8)7-1-5(16)6(23-7)2-22-26(20,21)24-25(17,18)19/h3-7,16H,1-2H2,(H,20,21)(H2,11,12,13)(H2,17,18,19) DAEAPNUQQAICNR-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Nucleosides, nucleotides, and analogues (CHEMONTID:0000289) Purine nucleotides (CHEMONTID:0001506) Purine deoxyribonucleotides (CHEMONTID:0002134) Purine deoxyribonucleoside diphosphates (CHEMONTID:0002136) Purine 2'-deoxyribonucleoside diphosphates (CHEMONTID:0002139) +0403_00287 C10H14N5O7P 0.881 C1C(C(OC1N2C=NC3=C2N=C(NC3=O)N)COP(=O)(O)O)O InChI=1S/C10H14N5O7P/c11-10-13-8-7(9(17)14-10)12-3-15(8)6-1-4(16)5(22-6)2-21-23(18,19)20/h3-6,16H,1-2H2,(H2,18,19,20)(H3,11,13,14,17) LTFMZDNNPPEQNG-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Nucleosides, nucleotides, and analogues (CHEMONTID:0000289) Purine nucleotides (CHEMONTID:0001506) Purine deoxyribonucleotides (CHEMONTID:0002134) Purine deoxyribonucleoside monophosphates (CHEMONTID:0002135) Purine 2'-deoxyribonucleoside monophosphates (CHEMONTID:0002141) +0403_00288 C7H14O6 0.882 COC1C(C(C(C(O1)CO)O)O)O InChI=1S/C7H14O6/c1-12-7-6(11)5(10)4(9)3(2-8)13-7/h3-11H,2H2,1H3 HOVAGTYPODGVJG-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbohydrates and carbohydrate conjugates (CHEMONTID:0000011) Glycosyl compounds (CHEMONTID:0002105) O-glycosyl compounds (CHEMONTID:0002207) +0403_00289 C5H10O3 0.882 CCC(C)(C(=O)O)O InChI=1S/C5H10O3/c1-3-5(2,8)4(6)7/h8H,3H2,1-2H3,(H,6,7) MBIQENSCDNJOIY-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Fatty Acyls (CHEMONTID:0003909) Fatty acids and conjugates (CHEMONTID:0000262) Hydroxy fatty acids (CHEMONTID:0000341) NA (NA) +0403_00290 C5H10O3 0.882 CCC(CO)C(=O)O InChI=1S/C5H10O3/c1-2-4(3-6)5(7)8/h4,6H,2-3H2,1H3,(H,7,8) ZMZQVAUJTDKQGE-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Fatty Acyls (CHEMONTID:0003909) Fatty acids and conjugates (CHEMONTID:0000262) Hydroxy fatty acids (CHEMONTID:0000341) NA (NA) +0403_00291 C6H5NO2 0.883 C1=CN=CC=C1C(=O)O InChI=1S/C6H5NO2/c8-6(9)5-1-3-7-4-2-5/h1-4H,(H,8,9) TWBYWOBDOCUKOW-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Pyridines and derivatives (CHEMONTID:0000089) Pyridinecarboxylic acids and derivatives (CHEMONTID:0001322) Pyridinecarboxylic acids (CHEMONTID:0002414) NA (NA) +0403_00292 C5H10N2O3S 0.883 C(C(C(=O)NCC(=O)O)N)S InChI=1S/C5H10N2O3S/c6-3(2-11)5(10)7-1-4(8)9/h3,11H,1-2,6H2,(H,7,10)(H,8,9) ZUKPVRWZDMRIEO-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Peptides (CHEMONTID:0000348) Dipeptides (CHEMONTID:0004830) +0403_00293 C11H19NO8 0.883 CC(C(=O)O)OC1C(C(OC(C1O)CO)O)NC(=O)C InChI=1S/C11H19NO8/c1-4(10(16)17)19-9-7(12-5(2)14)11(18)20-6(3-13)8(9)15/h4,6-9,11,13,15,18H,3H2,1-2H3,(H,12,14)(H,16,17) MNLRQHMNZILYPY-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbohydrates and carbohydrate conjugates (CHEMONTID:0000011) Aminosaccharides (CHEMONTID:0003305) Amino sugars (CHEMONTID:0001148) +0403_00294 C2H6O4S 0.884 CCOS(=O)(=O)O InChI=1S/C2H6O4S/c1-2-6-7(3,4)5/h2H2,1H3,(H,3,4,5) KIWBPDUYBMNFTB-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Organic sulfuric acids and derivatives (CHEMONTID:0000403) Sulfuric acid esters (CHEMONTID:0003455) Sulfuric acid monoesters (CHEMONTID:0001185) NA (NA) +0403_00295 C21H36N7O16P3S 0.884 CC(C)(COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)C(C(=O)NCCC(=O)NCCS)O InChI=1S/C21H36N7O16P3S/c1-21(2,16(31)19(32)24-4-3-12(29)23-5-6-48)8-41-47(38,39)44-46(36,37)40-7-11-15(43-45(33,34)35)14(30)20(42-11)28-10-27-13-17(22)25-9-26-18(13)28/h9-11,14-16,20,30-31,48H,3-8H2,1-2H3,(H,23,29)(H,24,32)(H,36,37)(H,38,39)(H2,22,25,26)(H2,33,34,35) RGJOEKWQDUBAIZ-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Nucleosides, nucleotides, and analogues (CHEMONTID:0000289) Purine nucleotides (CHEMONTID:0001506) Purine ribonucleotides (CHEMONTID:0001544) Purine ribonucleoside bisphosphates (CHEMONTID:0000026) Purine ribonucleoside 3',5'-bisphosphates (CHEMONTID:0002209) +0403_00296 C4H5N3O 0.885 C1=C(NC(=O)N=C1)N InChI=1S/C4H5N3O/c5-3-1-2-6-4(8)7-3/h1-2H,(H3,5,6,7,8) OPTASPLRGRRNAP-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Diazines (CHEMONTID:0001346) Pyrimidines and pyrimidine derivatives (CHEMONTID:0000075) Pyrimidones (CHEMONTID:0000291) NA (NA) +0403_00297 C6H6O6 0.885 C(C(C1C(=O)C(=O)C(=O)O1)O)O InChI=1S/C6H6O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2,5,7-8H,1H2 SBJKKFFYIZUCET-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Lactones (CHEMONTID:0000050) Gamma butyrolactones (CHEMONTID:0001245) NA (NA) NA (NA) +0403_00298 C4H7N3O 0.886 CN1CC(=O)NC1=N InChI=1S/C4H7N3O/c1-7-2-3(8)6-4(7)5/h2H2,1H3,(H2,5,6,8) DDRJAANPRJIHGJ-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0403_00299 C8H16N2O4S2 0.886 C(CSSCCC(C(=O)O)N)C(C(=O)O)N InChI=1S/C8H16N2O4S2/c9-5(7(11)12)1-3-15-16-4-2-6(10)8(13)14/h5-6H,1-4,9-10H2,(H,11,12)(H,13,14) ZTVZLYBCZNMWCF-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0403_00300 C16H25N5O15P2 0.886 C1=NC(=C2C(=N1)N(C=N2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OC4C(C(C(C(O4)CO)O)O)O)O)O)N InChI=1S/C16H25N5O15P2/c17-13-7-14(19-3-18-13)21(4-20-7)15-11(26)9(24)6(33-15)2-32-37(28,29)36-38(30,31)35-16-12(27)10(25)8(23)5(1-22)34-16/h3-6,8-12,15-16,22-27H,1-2H2,(H,28,29)(H,30,31)(H2,17,18,19) WFPZSXYXPSUOPY-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Nucleosides, nucleotides, and analogues (CHEMONTID:0000289) Purine nucleotides (CHEMONTID:0001506) Purine nucleotide sugars (CHEMONTID:0001293) NA (NA) NA (NA) +0403_00301 C9H10N2O5 0.886 C1=CC(=C(C=C1CC(C(=O)O)N)[N+](=O)[O-])O InChI=1S/C9H10N2O5/c10-6(9(13)14)3-5-1-2-8(12)7(4-5)11(15)16/h1-2,4,6,12H,3,10H2,(H,13,14) FBTSQILOGYXGMD-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0403_00302 C6H11NO3 0.887 CC(=O)NCCCC(=O)O InChI=1S/C6H11NO3/c1-5(8)7-4-2-3-6(9)10/h2-4H2,1H3,(H,7,8)(H,9,10) UZTFMUBKZQVKLK-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Gamma amino acids and derivatives (CHEMONTID:0001880) +0403_00303 C5H9NO3 0.887 CC(C(=O)O)NC(=O)C InChI=1S/C5H9NO3/c1-3(5(8)9)6-4(2)7/h3H,1-2H3,(H,6,7)(H,8,9) KTHDTJVBEPMMGL-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0403_00304 C16H26N2O16P2 0.887 CC1=CN(C(=O)NC1=O)C2CC(C(O2)COP(=O)(O)OP(=O)(O)OC3C(C(C(C(O3)CO)O)O)O)O InChI=1S/C16H26N2O16P2/c1-6-3-18(16(25)17-14(6)24)10-2-7(20)9(31-10)5-30-35(26,27)34-36(28,29)33-15-13(23)12(22)11(21)8(4-19)32-15/h3,7-13,15,19-23H,2,4-5H2,1H3,(H,26,27)(H,28,29)(H,17,24,25) YSYKRGRSMLTJNL-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Nucleosides, nucleotides, and analogues (CHEMONTID:0000289) Pyrimidine nucleotides (CHEMONTID:0001509) Pyrimidine nucleotide sugars (CHEMONTID:0001296) NA (NA) NA (NA) +0403_00305 C9H10O7S 0.888 COC1=C(C=CC(=C1)CC(=O)O)OS(=O)(=O)O InChI=1S/C9H10O7S/c1-15-8-4-6(5-9(10)11)2-3-7(8)16-17(12,13)14/h2-4H,5H2,1H3,(H,10,11)(H,12,13,14) IACOAKYXFIWAQN-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Organic sulfuric acids and derivatives (CHEMONTID:0000403) Arylsulfates (CHEMONTID:0004258) Phenylsulfates (CHEMONTID:0002626) NA (NA) +0403_00306 C6H14N4O2 0.889 C(CC(C(=O)O)N)CN=C(N)N InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10) ODKSFYDXXFIFQN-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0403_00307 C8H15NO6 0.889 CC(=O)NC1C(C(C(OC1O)CO)O)O InChI=1S/C8H15NO6/c1-3(11)9-5-7(13)6(12)4(2-10)15-8(5)14/h4-8,10,12-14H,2H2,1H3,(H,9,11) OVRNDRQMDRJTHS-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbohydrates and carbohydrate conjugates (CHEMONTID:0000011) Aminosaccharides (CHEMONTID:0003305) Amino sugars (CHEMONTID:0001148) +0403_00308 C8H15NO6 0.889 CC(=O)NC1C(C(C(OC1O)CO)O)O InChI=1S/C8H15NO6/c1-3(11)9-5-7(13)6(12)4(2-10)15-8(5)14/h4-8,10,12-14H,2H2,1H3,(H,9,11) OVRNDRQMDRJTHS-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbohydrates and carbohydrate conjugates (CHEMONTID:0000011) Aminosaccharides (CHEMONTID:0003305) Amino sugars (CHEMONTID:0001148) +0403_00309 C6H11NO2 0.889 C1CCNC(C1)C(=O)O InChI=1S/C6H11NO2/c8-6(9)5-3-1-2-4-7-5/h5,7H,1-4H2,(H,8,9) HXEACLLIILLPRG-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0403_00310 C8H15NO6 0.889 CC(=O)NC1C(C(C(OC1O)CO)O)O InChI=1S/C8H15NO6/c1-3(11)9-5-7(13)6(12)4(2-10)15-8(5)14/h4-8,10,12-14H,2H2,1H3,(H,9,11) OVRNDRQMDRJTHS-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbohydrates and carbohydrate conjugates (CHEMONTID:0000011) Aminosaccharides (CHEMONTID:0003305) Amino sugars (CHEMONTID:0001148) +0403_00311 C7H6O3 0.89 C1=CC(=CC=C1C(=O)O)O InChI=1S/C7H6O3/c8-6-3-1-5(2-4-6)7(9)10/h1-4,8H,(H,9,10) FJKROLUGYXJWQN-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Benzoic acids and derivatives (CHEMONTID:0000176) Hydroxybenzoic acid derivatives (CHEMONTID:0001248) NA (NA) +0403_00312 C9H10O5 0.892 COC1=C(C=CC(=C1)C(C(=O)O)O)O InChI=1S/C9H10O5/c1-14-7-4-5(2-3-6(7)10)8(11)9(12)13/h2-4,8,10-11H,1H3,(H,12,13) CGQCWMIAEPEHNQ-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Phenols (CHEMONTID:0000134) Methoxyphenols (CHEMONTID:0000190) NA (NA) NA (NA) +0403_00313 C9H10O5 0.892 COC1=C(C=CC(=C1)C(C(=O)O)O)O InChI=1S/C9H10O5/c1-14-7-4-5(2-3-6(7)10)8(11)9(12)13/h2-4,8,10-11H,1H3,(H,12,13) CGQCWMIAEPEHNQ-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Phenols (CHEMONTID:0000134) Methoxyphenols (CHEMONTID:0000190) NA (NA) NA (NA) +0403_00314 C7H7NO3 0.894 C1=CC(=C(C(=C1)O)N)C(=O)O InChI=1S/C7H7NO3/c8-6-4(7(10)11)2-1-3-5(6)9/h1-3,9H,8H2,(H,10,11) WJXSWCUQABXPFS-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Benzoic acids and derivatives (CHEMONTID:0000176) Hydroxybenzoic acid derivatives (CHEMONTID:0001248) NA (NA) +0403_00315 C6H10O6 0.894 C(C1C(C(C(C(=O)O1)O)O)O)O InChI=1S/C6H10O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-5,7-10H,1H2 PHOQVHQSTUBQQK-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbohydrates and carbohydrate conjugates (CHEMONTID:0000011) Monosaccharides (CHEMONTID:0001540) Hexoses (CHEMONTID:0001498) +0403_00316 C9H12N3O7P 0.894 C1=CN(C(=O)N=C1N)C2C3C(C(O2)CO)OP(=O)(O3)O InChI=1S/C9H12N3O7P/c10-5-1-2-12(9(14)11-5)8-7-6(4(3-13)17-8)18-20(15,16)19-7/h1-2,4,6-8,13H,3H2,(H,15,16)(H2,10,11,14) NMPZCCZXCOMSDQ-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Nucleosides, nucleotides, and analogues (CHEMONTID:0000289) Pyrimidine nucleotides (CHEMONTID:0001509) Cyclic pyrimidine nucleotides (CHEMONTID:0001492) 2',3'-cyclic pyrimidine nucleotides (CHEMONTID:0001495) NA (NA) +0403_00317 C5H11NO2 0.895 CC(C)C(C(=O)O)N InChI=1S/C5H11NO2/c1-3(2)4(6)5(7)8/h3-4H,6H2,1-2H3,(H,7,8) KZSNJWFQEVHDMF-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0403_00318 C5H6N2O3 0.896 C1=C(C(=O)NC(=O)N1)CO InChI=1S/C5H6N2O3/c8-2-3-1-6-5(10)7-4(3)9/h1,8H,2H2,(H2,6,7,9,10) JDBGXEHEIRGOBU-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Diazines (CHEMONTID:0001346) Pyrimidines and pyrimidine derivatives (CHEMONTID:0000075) Pyrimidones (CHEMONTID:0000291) NA (NA) +0403_00319 C5H4N4O2 0.897 C1=NC2=C(N1)C(=O)NC(=O)N2 InChI=1S/C5H4N4O2/c10-4-2-3(7-1-6-2)8-5(11)9-4/h1H,(H3,6,7,8,9,10,11) LRFVTYWOQMYALW-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Imidazopyrimidines (CHEMONTID:0001797) Purines and purine derivatives (CHEMONTID:0000245) Xanthines (CHEMONTID:0000247) NA (NA) +0403_00320 C4H4N2O2 0.9 C1=CNC(=O)NC1=O InChI=1S/C4H4N2O2/c7-3-1-2-5-4(8)6-3/h1-2H,(H2,5,6,7,8) ISAKRJDGNUQOIC-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Diazines (CHEMONTID:0001346) Pyrimidines and pyrimidine derivatives (CHEMONTID:0000075) Pyrimidones (CHEMONTID:0000291) NA (NA) +0403_00321 C5H4O3 0.905 C1=COC=C1C(=O)O InChI=1S/C5H4O3/c6-5(7)4-1-2-8-3-4/h1-3H,(H,6,7) IHCCAYCGZOLTEU-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Furans (CHEMONTID:0000076) Furoic acid and derivatives (CHEMONTID:0004758) Furoic acids (CHEMONTID:0001448) NA (NA) +0403_00322 C5H9NO3S 0.906 CC(=O)NC(CS)C(=O)O InChI=1S/C5H9NO3S/c1-3(7)6-4(2-10)5(8)9/h4,10H,2H2,1H3,(H,6,7)(H,8,9) PWKSKIMOESPYIA-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0403_00323 C4H6O2 0.906 CC=CC(=O)O InChI=1S/C4H6O2/c1-2-3-4(5)6/h2-3H,1H3,(H,5,6) LDHQCZJRKDOVOX-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Fatty Acyls (CHEMONTID:0003909) Fatty acids and conjugates (CHEMONTID:0000262) Straight chain fatty acids (CHEMONTID:0000333) NA (NA) +0403_00324 C9H8O4 0.914 C1=CC(=C(C=C1C=CC(=O)O)O)O InChI=1S/C9H8O4/c10-7-3-1-6(5-8(7)11)2-4-9(12)13/h1-5,10-11H,(H,12,13) QAIPRVGONGVQAS-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Cinnamic acids and derivatives (CHEMONTID:0000476) Hydroxycinnamic acids and derivatives (CHEMONTID:0001391) Hydroxycinnamic acids (CHEMONTID:0002503) NA (NA) +0403_00325 C9H8O4 0.914 C1=CC(=C(C=C1C=CC(=O)O)O)O InChI=1S/C9H8O4/c10-7-3-1-6(5-8(7)11)2-4-9(12)13/h1-5,10-11H,(H,12,13) QAIPRVGONGVQAS-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Cinnamic acids and derivatives (CHEMONTID:0000476) Hydroxycinnamic acids and derivatives (CHEMONTID:0001391) Hydroxycinnamic acids (CHEMONTID:0002503) NA (NA) +0403_00326 C4H11NO2 0.916 C(CO)NCCO 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derivatives (CHEMONTID:0000176) Hydroxybenzoic acid derivatives (CHEMONTID:0001248) NA (NA) +0403_00362 C7H7NO2 1.602 C1=CC=C(C(=C1)C(=O)O)N InChI=1S/C7H7NO2/c8-6-4-2-1-3-5(6)7(9)10/h1-4H,8H2,(H,9,10) RWZYAGGXGHYGMB-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Benzoic acids and derivatives (CHEMONTID:0000176) Aminobenzoic acids and derivatives (CHEMONTID:0000281) Aminobenzoic acids (CHEMONTID:0002948) +0403_00363 C9H13N3O4 1.61 C1C(C(OC1N2C=CC(=NC2=O)N)CO)O InChI=1S/C9H13N3O4/c10-7-1-2-12(9(15)11-7)8-3-5(14)6(4-13)16-8/h1-2,5-6,8,13-14H,3-4H2,(H2,10,11,15) CKTSBUTUHBMZGZ-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Nucleosides, nucleotides, and analogues (CHEMONTID:0000289) Pyrimidine nucleosides (CHEMONTID:0000480) Pyrimidine 2'-deoxyribonucleosides (CHEMONTID:0002180) NA (NA) NA (NA) +0403_00364 C5H8O2 1.642 CC=C(C)C(=O)O InChI=1S/C5H8O2/c1-3-4(2)5(6)7/h3H,1-2H3,(H,6,7) UIERETOOQGIECD-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Fatty Acyls (CHEMONTID:0003909) Fatty acids and conjugates (CHEMONTID:0000262) Branched fatty acids (CHEMONTID:0000338) Methyl-branched fatty acids (CHEMONTID:0003544) +0403_00365 C7H7NO4 1.646 C1=COC(=C1)C(=O)NCC(=O)O InChI=1S/C7H7NO4/c9-6(10)4-8-7(11)5-2-1-3-12-5/h1-3H,4H2,(H,8,11)(H,9,10) KSPQDMRTZZYQLM-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0403_00366 C6H6O2 1.656 C1=CC(=CC=C1O)O InChI=1S/C6H6O2/c7-5-1-2-6(8)4-3-5/h1-4,7-8H QIGBRXMKCJKVMJ-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Phenols (CHEMONTID:0000134) Benzenediols (CHEMONTID:0001286) Hydroquinones (CHEMONTID:0000136) NA (NA) +0403_00367 C10H9NO3 1.668 C1=CC2=C(C=C1O)C(=CN2)CC(=O)O InChI=1S/C10H9NO3/c12-7-1-2-9-8(4-7)6(5-11-9)3-10(13)14/h1-2,4-5,11-12H,3H2,(H,13,14) DUUGKQCEGZLZNO-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Indoles and derivatives (CHEMONTID:0000211) Indolyl carboxylic acids and derivatives (CHEMONTID:0001290) Indole-3-acetic acid derivatives (CHEMONTID:0001252) NA (NA) +0403_00368 C9H14N4O5 1.672 C1=NC(=C(N1C2C(C(C(O2)CO)O)O)N)C(=O)N InChI=1S/C9H14N4O5/c10-7-4(8(11)17)12-2-13(7)9-6(16)5(15)3(1-14)18-9/h2-3,5-6,9,14-16H,1,10H2,(H2,11,17) RTRQQBHATOEIAF-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Nucleosides, nucleotides, and analogues (CHEMONTID:0000289) Imidazole ribonucleosides and ribonucleotides (CHEMONTID:0001997) 1-ribosyl-imidazolecarboxamides (CHEMONTID:0001420) NA (NA) NA (NA) +0403_00369 C9H17NO5 1.673 CC(C)(CO)C(C(=O)NCCC(=O)O)O InChI=1S/C9H17NO5/c1-9(2,5-11)7(14)8(15)10-4-3-6(12)13/h7,11,14H,3-5H2,1-2H3,(H,10,15)(H,12,13) GHOKWGTUZJEAQD-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Beta amino acids and derivatives (CHEMONTID:0001878) +0403_00370 C6H7NO3S 1.681 C1=CC=C(C(=C1)N)S(=O)(=O)O InChI=1S/C6H7NO3S/c7-5-3-1-2-4-6(5)11(8,9)10/h1-4H,7H2,(H,8,9,10) ZMCHBSMFKQYNKA-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Benzenesulfonic acids and derivatives (CHEMONTID:0000032) NA (NA) NA (NA) +0403_00371 C8H9NO3 1.699 CC1=NC=C(C(=C1O)C=O)CO InChI=1S/C8H9NO3/c1-5-8(12)7(4-11)6(3-10)2-9-5/h2,4,10,12H,3H2,1H3 RADKZDMFGJYCBB-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Pyridines and derivatives (CHEMONTID:0000089) Pyridine carboxaldehydes (CHEMONTID:0002212) Pyridoxals and derivatives (CHEMONTID:0000028) NA (NA) +0403_00372 C9H13NO3 1.701 COC1=C(C=CC(=C1)C(CN)O)O InChI=1S/C9H13NO3/c1-13-9-4-6(8(12)5-10)2-3-7(9)11/h2-4,8,11-12H,5,10H2,1H3 YNYAYWLBAHXHLL-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Phenols (CHEMONTID:0000134) Methoxyphenols (CHEMONTID:0000190) NA (NA) NA (NA) +0403_00373 C8H8O3 1.71 C1=CC(=CC(=C1)O)CC(=O)O InChI=1S/C8H8O3/c9-7-3-1-2-6(4-7)5-8(10)11/h1-4,9H,5H2,(H,10,11) FVMDYYGIDFPZAX-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Phenols (CHEMONTID:0000134) 1-hydroxy-4-unsubstituted benzenoids (CHEMONTID:0004647) NA (NA) NA (NA) +0403_00374 C12H16O7 1.714 C1=CC(=CC=C1O)OC2C(C(C(C(O2)CO)O)O)O InChI=1S/C12H16O7/c13-5-8-9(15)10(16)11(17)12(19-8)18-7-3-1-6(14)2-4-7/h1-4,8-17H,5H2 BJRNKVDFDLYUGJ-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbohydrates and carbohydrate conjugates (CHEMONTID:0000011) Glycosyl compounds (CHEMONTID:0002105) Phenolic glycosides (CHEMONTID:0004165) +0403_00375 C6H11NO3S 1.72 CSCCC(C(=O)O)NC=O InChI=1S/C6H11NO3S/c1-11-3-2-5(6(9)10)7-4-8/h4-5H,2-3H2,1H3,(H,7,8)(H,9,10) PYUSHNKNPOHWEZ-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0403_00376 C13H16N2O5 1.721 C1=CC=C(C=C1)CC(C(=O)O)NC(=O)C(CC(=O)O)N InChI=1S/C13H16N2O5/c14-9(7-11(16)17)12(18)15-10(13(19)20)6-8-4-2-1-3-5-8/h1-5,9-10H,6-7,14H2,(H,15,18)(H,16,17)(H,19,20) YZQCXOFQZKCETR-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Peptides (CHEMONTID:0000348) Dipeptides (CHEMONTID:0004830) +0403_00377 C7H8N4O3 1.729 CN1C2=C(NC1=O)NC(=O)N(C2=O)C InChI=1S/C7H8N4O3/c1-10-3-4(8-6(10)13)9-7(14)11(2)5(3)12/h1-2H3,(H,8,13)(H,9,14) NOFNCLGCUJJPKU-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Imidazopyrimidines (CHEMONTID:0001797) Purines and purine derivatives (CHEMONTID:0000245) Xanthines (CHEMONTID:0000247) NA (NA) +0403_00378 C9H12N2O5 1.738 C1C(C(OC1N2C=CC(=O)NC2=O)CO)O InChI=1S/C9H12N2O5/c12-4-6-5(13)3-8(16-6)11-2-1-7(14)10-9(11)15/h1-2,5-6,8,12-13H,3-4H2,(H,10,14,15) MXHRCPNRJAMMIM-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Nucleosides, nucleotides, and analogues (CHEMONTID:0000289) Pyrimidine nucleosides (CHEMONTID:0000480) Pyrimidine 2'-deoxyribonucleosides (CHEMONTID:0002180) NA (NA) NA (NA) +0403_00379 C10H7NO4 1.739 C1=CC2=C(C(=C1)O)NC(=CC2=O)C(=O)O InChI=1S/C10H7NO4/c12-7-3-1-2-5-8(13)4-6(10(14)15)11-9(5)7/h1-4,12H,(H,11,13)(H,14,15) FBZONXHGGPHHIY-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Quinolines and derivatives (CHEMONTID:0001253) Quinoline carboxylic acids (CHEMONTID:0002552) NA (NA) NA (NA) +0403_00380 C5H4N4 1.751 C1=C2C(=NC=N1)N=CN2 InChI=1S/C5H4N4/c1-4-5(8-2-6-1)9-3-7-4/h1-3H,(H,6,7,8,9) KDCGOANMDULRCW-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Imidazopyrimidines (CHEMONTID:0001797) Purines and purine derivatives (CHEMONTID:0000245) NA (NA) NA (NA) +0403_00381 C11H12N2O3 1.753 C1=CC2=C(C=C1O)C(=CN2)CC(C(=O)O)N InChI=1S/C11H12N2O3/c12-9(11(15)16)3-6-5-13-10-2-1-7(14)4-8(6)10/h1-2,4-5,9,13-14H,3,12H2,(H,15,16) LDCYZAJDBXYCGN-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Indoles and derivatives (CHEMONTID:0000211) Tryptamines and derivatives (CHEMONTID:0000183) Serotonins (CHEMONTID:0001637) NA (NA) +0403_00382 C10H12N5O7P 1.754 C1C2C(C(C(O2)N3C=NC4=C3N=C(NC4=O)N)O)OP(=O)(O1)O InChI=1S/C10H12N5O7P/c11-10-13-7-4(8(17)14-10)12-2-15(7)9-5(16)6-3(21-9)1-20-23(18,19)22-6/h2-3,5-6,9,16H,1H2,(H,18,19)(H3,11,13,14,17) ZOOGRGPOEVQQDX-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Nucleosides, nucleotides, and analogues (CHEMONTID:0000289) Purine nucleotides (CHEMONTID:0001506) Cyclic purine nucleotides (CHEMONTID:0001491) 3',5'-cyclic purine nucleotides (CHEMONTID:0001502) NA (NA) +0403_00383 C10H12N4O5 1.76 C1=NC2=C(C(=O)N1)N=CN2C3C(C(C(O3)CO)O)O InChI=1S/C10H12N4O5/c15-1-4-6(16)7(17)10(19-4)14-3-13-5-8(14)11-2-12-9(5)18/h2-4,6-7,10,15-17H,1H2,(H,11,12,18) UGQMRVRMYYASKQ-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Nucleosides, nucleotides, and analogues (CHEMONTID:0000289) Purine nucleosides (CHEMONTID:0000479) NA (NA) NA (NA) NA (NA) +0403_00384 C4H5NO4S 1.779 CC1=CC(=O)NS(=O)(=O)O1 InChI=1S/C4H5NO4S/c1-3-2-4(6)5-10(7,8)9-3/h2H,1H3,(H,5,6) YGCFIWIQZPHFLU-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Organic sulfuric acids and derivatives (CHEMONTID:0000403) NA (NA) NA (NA) NA (NA) +0403_00385 C10H13N5O5 1.78 C1=NC2=C(N1C3C(C(C(O3)CO)O)O)N=C(NC2=O)N InChI=1S/C10H13N5O5/c11-10-13-7-4(8(19)14-10)12-2-15(7)9-6(18)5(17)3(1-16)20-9/h2-3,5-6,9,16-18H,1H2,(H3,11,13,14,19) NYHBQMYGNKIUIF-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Nucleosides, nucleotides, and analogues (CHEMONTID:0000289) Purine nucleosides (CHEMONTID:0000479) NA (NA) NA (NA) NA (NA) +0403_00386 C9H13NO2 1.794 CNCC(C1=CC=C(C=C1)O)O InChI=1S/C9H13NO2/c1-10-6-9(12)7-2-4-8(11)5-3-7/h2-5,9-12H,6H2,1H3 YRCWQPVGYLYSOX-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Phenols (CHEMONTID:0000134) 1-hydroxy-2-unsubstituted benzenoids (CHEMONTID:0004646) NA (NA) NA (NA) +0403_00387 C5H6N2O2 1.796 CC1=CNC(=O)NC1=O InChI=1S/C5H6N2O2/c1-3-2-6-5(9)7-4(3)8/h2H,1H3,(H2,6,7,8,9) RWQNBRDOKXIBIV-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Diazines (CHEMONTID:0001346) Pyrimidines and pyrimidine derivatives (CHEMONTID:0000075) Hydroxypyrimidines (CHEMONTID:0004161) NA (NA) +0403_00388 C5H8N2O2 1.796 CC1CNC(=O)NC1=O InChI=1S/C5H8N2O2/c1-3-2-6-5(9)7-4(3)8/h3H,2H2,1H3,(H2,6,7,8,9) NBAKTGXDIBVZOO-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Diazines (CHEMONTID:0001346) Pyrimidines and pyrimidine derivatives (CHEMONTID:0000075) Hydropyrimidines (CHEMONTID:0002202) NA (NA) +0403_00389 C8H11NO3 1.797 CC1=NC=C(C(=C1O)CO)CO InChI=1S/C8H11NO3/c1-5-8(12)7(4-11)6(3-10)2-9-5/h2,10-12H,3-4H2,1H3 LXNHXLLTXMVWPM-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Pyridines and derivatives (CHEMONTID:0000089) Pyridoxines (CHEMONTID:0001948) NA (NA) NA (NA) +0403_00390 C9H10O4 1.799 COC1=C(C=CC(=C1)CC(=O)O)O InChI=1S/C9H10O4/c1-13-8-4-6(5-9(11)12)2-3-7(8)10/h2-4,10H,5H2,1H3,(H,11,12) QRMZSPFSDQBLIX-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Phenols (CHEMONTID:0000134) Methoxyphenols (CHEMONTID:0000190) NA (NA) NA (NA) +0403_00391 C8H17NO2 1.803 C(CCCC(=O)O)CCCN InChI=1S/C8H17NO2/c9-7-5-3-1-2-4-6-8(10)11/h1-7,9H2,(H,10,11) UQXNEWQGGVUVQA-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Fatty Acyls (CHEMONTID:0003909) Fatty acids and conjugates (CHEMONTID:0000262) Medium-chain fatty acids (CHEMONTID:0003086) NA (NA) +0403_00392 C7H8N4O3 1.804 CN1C2=C(C(=O)N(C1=O)C)NC(=O)N2 InChI=1S/C7H8N4O3/c1-10-4-3(8-6(13)9-4)5(12)11(2)7(10)14/h1-2H3,(H2,8,9,13) OTSBKHHWSQYEHK-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Imidazopyrimidines (CHEMONTID:0001797) Purines and purine derivatives (CHEMONTID:0000245) Xanthines (CHEMONTID:0000247) NA (NA) +0403_00393 C5H5N5 1.805 C1=NC2=NC=NC(=C2N1)N InChI=1S/C5H5N5/c6-4-3-5(9-1-7-3)10-2-8-4/h1-2H,(H3,6,7,8,9,10) GFFGJBXGBJISGV-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Imidazopyrimidines (CHEMONTID:0001797) Purines and purine derivatives (CHEMONTID:0000245) 6-aminopurines (CHEMONTID:0002987) NA (NA) +0403_00394 C9H8O4 1.805 C1=CC(=CC=C1CC(=O)C(=O)O)O InChI=1S/C9H8O4/c10-7-3-1-6(2-4-7)5-8(11)9(12)13/h1-4,10H,5H2,(H,12,13) KKADPXVIOXHVKN-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Phenylpyruvic acid derivatives (CHEMONTID:0001276) NA (NA) NA (NA) +0403_00395 C9H9NO4 1.847 C1=CC(=CC(=C1)O)C(=O)NCC(=O)O InChI=1S/C9H9NO4/c11-7-3-1-2-6(4-7)9(14)10-5-8(12)13/h1-4,11H,5H2,(H,10,14)(H,12,13) XDOFWFNMYJRHEW-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Benzoic acids and derivatives (CHEMONTID:0000176) Benzamides (CHEMONTID:0000178) Hippuric acids and derivatives (CHEMONTID:0000179) +0403_00396 C6H6O3 1.856 C1=CC(=C(C(=C1)O)O)O InChI=1S/C6H6O3/c7-4-2-1-3-5(8)6(4)9/h1-3,7-9H WQGWDDDVZFFDIG-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Phenols (CHEMONTID:0000134) Benzenetriols and derivatives (CHEMONTID:0001310) Pyrogallols and derivatives (CHEMONTID:0000397) 5-unsubstituted pyrrogallols (CHEMONTID:0004657) +0403_00397 C6H6N2O 1.88 C1=CC(=CN=C1)C(=O)N InChI=1S/C6H6N2O/c7-6(9)5-2-1-3-8-4-5/h1-4H,(H2,7,9) DFPAKSUCGFBDDF-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Pyridines and derivatives (CHEMONTID:0000089) Pyridinecarboxylic acids and derivatives (CHEMONTID:0001322) Pyridinecarboxamides (CHEMONTID:0001326) Nicotinamides (CHEMONTID:0002253) +0403_00398 C12H17N4OS 1.884 CC1=C(SC=[N+]1CC2=CN=C(N=C2N)C)CCO InChI=1S/C12H17N4OS/c1-8-11(3-4-17)18-7-16(8)6-10-5-14-9(2)15-12(10)13/h5,7,17H,3-4,6H2,1-2H3,(H2,13,14,15)/q+1 JZRWCGZRTZMZEH-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Diazines (CHEMONTID:0001346) Pyrimidines and pyrimidine derivatives (CHEMONTID:0000075) Thiamines (CHEMONTID:0001285) NA (NA) +0403_00399 C10H12N5O6P 1.893 C1=NC(=C2C(=N1)N(C=N2)C3C4C(C(O3)CO)OP(=O)(O4)O)N InChI=1S/C10H12N5O6P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7-6(4(1-16)19-10)20-22(17,18)21-7/h2-4,6-7,10,16H,1H2,(H,17,18)(H2,11,12,13) KMYWVDDIPVNLME-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Nucleosides, nucleotides, and analogues (CHEMONTID:0000289) Purine nucleotides (CHEMONTID:0001506) Cyclic purine nucleotides (CHEMONTID:0001491) 2',3'-cyclic purine nucleotides (CHEMONTID:0001494) NA (NA) +0403_00400 C7H13NO3S 1.896 CC(=O)NC(CCSC)C(=O)O InChI=1S/C7H13NO3S/c1-5(9)8-6(7(10)11)3-4-12-2/h6H,3-4H2,1-2H3,(H,8,9)(H,10,11) XUYPXLNMDZIRQH-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0403_00401 C9H9NO4 1.902 C1=CC=C(C=C1)C(=O)NC(C(=O)O)O InChI=1S/C9H9NO4/c11-7(10-8(12)9(13)14)6-4-2-1-3-5-6/h1-5,8,12H,(H,10,11)(H,13,14) GCWCVCCEIQXUQU-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Benzoic acids and derivatives (CHEMONTID:0000176) Benzamides (CHEMONTID:0000178) Hippuric acids and derivatives (CHEMONTID:0000179) +0403_00402 C10H12N2O3 1.904 C1=CC=C(C(=C1)C(=O)CC(C(=O)O)N)N InChI=1S/C10H12N2O3/c11-7-4-2-1-3-6(7)9(13)5-8(12)10(14)15/h1-4,8H,5,11-12H2,(H,14,15) YGPSJZOEDVAXAB-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbonyl compounds (CHEMONTID:0001831) Ketones (CHEMONTID:0000118) Aryl ketones (CHEMONTID:0003670) +0403_00403 C2H4OS 1.914 CC(=O)S InChI=1S/C2H4OS/c1-2(3)4/h1H3,(H,3,4) DUYAAUVXQSMXQP-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carbothioic S-acids (CHEMONTID:0003107) NA (NA) NA (NA) NA (NA) +0403_00404 C10H7NO2 1.924 C1=CC=C2C(=C1)C(=CC=N2)C(=O)O InChI=1S/C10H7NO2/c12-10(13)8-5-6-11-9-4-2-1-3-7(8)9/h1-6H,(H,12,13) VQMSRUREDGBWKT-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Quinolines and derivatives (CHEMONTID:0001253) Quinoline carboxylic acids (CHEMONTID:0002552) NA (NA) NA (NA) +0403_00405 C6H12O3 1.926 CC(C)CC(C(=O)O)O InChI=1S/C6H12O3/c1-4(2)3-5(7)6(8)9/h4-5,7H,3H2,1-2H3,(H,8,9) LVRFTAZAXQPQHI-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Fatty Acyls (CHEMONTID:0003909) Fatty acids and conjugates (CHEMONTID:0000262) Hydroxy fatty acids (CHEMONTID:0000341) NA (NA) +0403_00406 C6H12O3 1.926 CC(C)CC(C(=O)O)O InChI=1S/C6H12O3/c1-4(2)3-5(7)6(8)9/h4-5,7H,3H2,1-2H3,(H,8,9) LVRFTAZAXQPQHI-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Fatty Acyls (CHEMONTID:0003909) Fatty acids and conjugates (CHEMONTID:0000262) Hydroxy fatty acids (CHEMONTID:0000341) NA (NA) +0403_00407 C6H12O3 1.926 CCC(C)C(C(=O)O)O InChI=1S/C6H12O3/c1-3-4(2)5(7)6(8)9/h4-5,7H,3H2,1-2H3,(H,8,9) RILPIWOPNGRASR-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Fatty Acyls (CHEMONTID:0003909) Fatty acids and conjugates (CHEMONTID:0000262) Hydroxy fatty acids (CHEMONTID:0000341) NA (NA) +0403_00408 C9H10O4 1.935 COC1=C(C(=CC=C1)OC)C(=O)O InChI=1S/C9H10O4/c1-12-6-4-3-5-7(13-2)8(6)9(10)11/h3-5H,1-2H3,(H,10,11) MBIZFBDREVRUHY-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Benzoic acids and derivatives (CHEMONTID:0000176) Methoxybenzoic acids and derivatives (CHEMONTID:0002344) O-methoxybenzoic acids and derivatives (CHEMONTID:0002345) +0403_00409 C7H11NO3 1.948 CC=C(C)C(=O)NCC(=O)O InChI=1S/C7H11NO3/c1-3-5(2)7(11)8-4-6(9)10/h3H,4H2,1-2H3,(H,8,11)(H,9,10) WRUSVQOKJIDBLP-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0403_00410 C8H11NO 1.949 C1=CC(=CC=C1CCN)O InChI=1S/C8H11NO/c9-6-5-7-1-3-8(10)4-2-7/h1-4,10H,5-6,9H2 DZGWFCGJZKJUFP-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Phenethylamines (CHEMONTID:0000186) NA (NA) NA (NA) +0403_00411 C7H13NO3 1.959 CCC(C)C(=O)NCC(=O)O InChI=1S/C7H13NO3/c1-3-5(2)7(11)8-4-6(9)10/h5H,3-4H2,1-2H3,(H,8,11)(H,9,10) HOACIBQKYRHBOW-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0403_00412 C15H16O9 2.149 C1=CC(=O)OC2=CC(=C(C=C21)OC3C(C(C(C(O3)CO)O)O)O)O InChI=1S/C15H16O9/c16-5-10-12(19)13(20)14(21)15(24-10)23-9-3-6-1-2-11(18)22-8(6)4-7(9)17/h1-4,10,12-17,19-21H,5H2 XHCADAYNFIFUHF-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Coumarins and derivatives (CHEMONTID:0000145) Coumarin glycosides (CHEMONTID:0001743) NA (NA) NA (NA) +0403_00413 C8H6O3 2.174 C1=CC=C(C=C1)C(=O)C(=O)O InChI=1S/C8H6O3/c9-7(8(10)11)6-4-2-1-3-5-6/h1-5H,(H,10,11) FAQJJMHZNSSFSM-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Benzoyl derivatives (CHEMONTID:0000321) NA (NA) NA (NA) +0403_00414 C10H12N2O 2.189 C1=CC2=C(C=C1O)C(=CN2)CCN InChI=1S/C10H12N2O/c11-4-3-7-6-12-10-2-1-8(13)5-9(7)10/h1-2,5-6,12-13H,3-4,11H2 QZAYGJVTTNCVMB-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Indoles and derivatives (CHEMONTID:0000211) Tryptamines and derivatives (CHEMONTID:0000183) Serotonins (CHEMONTID:0001637) NA (NA) +0403_00415 C9H11NO2 2.2 C1=CC=C(C=C1)CC(C(=O)O)N InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12) COLNVLDHVKWLRT-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0403_00416 C16H22N6O4 2.203 C1CC(N(C1)C(=O)C(CC2=CN=CN2)NC(=O)C3CCC(=O)N3)C(=O)N InChI=1S/C16H22N6O4/c17-14(24)12-2-1-5-22(12)16(26)11(6-9-7-18-8-19-9)21-15(25)10-3-4-13(23)20-10/h7-8,10-12H,1-6H2,(H2,17,24)(H,18,19)(H,20,23)(H,21,25) XNSAINXGIQZQOO-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Peptides (CHEMONTID:0000348) Oligopeptides (CHEMONTID:0004831) +0403_00417 C8H10N4O3 2.221 CN1C2=C(NC1=O)N(C(=O)N(C2=O)C)C InChI=1S/C8H10N4O3/c1-10-4-5(9-7(10)14)11(2)8(15)12(3)6(4)13/h1-3H3,(H,9,14) BYXCFUMGEBZDDI-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Imidazopyrimidines (CHEMONTID:0001797) Purines and purine derivatives (CHEMONTID:0000245) Xanthines (CHEMONTID:0000247) NA (NA) +0403_00418 C10H14N2O5 2.222 CC1=CN(C(=O)NC1=O)C2CC(C(O2)CO)O InChI=1S/C10H14N2O5/c1-5-3-12(10(16)11-9(5)15)8-2-6(14)7(4-13)17-8/h3,6-8,13-14H,2,4H2,1H3,(H,11,15,16) IQFYYKKMVGJFEH-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Nucleosides, nucleotides, and analogues (CHEMONTID:0000289) Pyrimidine nucleosides (CHEMONTID:0000480) Pyrimidine 2'-deoxyribonucleosides (CHEMONTID:0002180) NA (NA) NA (NA) +0403_00419 C10H12N5O6P 2.227 C1C2C(C(C(O2)N3C=NC4=C(N=CN=C43)N)O)OP(=O)(O1)O InChI=1S/C10H12N5O6P/c11-8-5-9(13-2-12-8)15(3-14-5)10-6(16)7-4(20-10)1-19-22(17,18)21-7/h2-4,6-7,10,16H,1H2,(H,17,18)(H2,11,12,13) IVOMOUWHDPKRLL-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Nucleosides, nucleotides, and analogues (CHEMONTID:0000289) Purine nucleotides (CHEMONTID:0001506) Cyclic purine nucleotides (CHEMONTID:0001491) 3',5'-cyclic purine nucleotides (CHEMONTID:0001502) NA (NA) +0403_00420 C7H5NO3S 2.237 C1=CC=C2C(=C1)C(=O)NS2(=O)=O InChI=1S/C7H5NO3S/c9-7-5-3-1-2-4-6(5)12(10,11)8-7/h1-4H,(H,8,9) CVHZOJJKTDOEJC-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Benzothiazoles (CHEMONTID:0000311) NA (NA) NA (NA) NA (NA) +0403_00421 C7H7NO3 2.251 C1=CC=C(C(=C1)C(=O)NO)O InChI=1S/C7H7NO3/c9-6-4-2-1-3-5(6)7(10)8-11/h1-4,9,11H,(H,8,10) HBROZNQEVUILML-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Benzoic acids and derivatives (CHEMONTID:0000176) Hydroxybenzoic acid derivatives (CHEMONTID:0001248) Salicylic acid and derivatives (CHEMONTID:0000487) +0403_00422 C9H13NO 2.3 CNCCC1=CC=C(C=C1)O InChI=1S/C9H13NO/c1-10-7-6-8-2-4-9(11)5-3-8/h2-5,10-11H,6-7H2,1H3 AXVZFRBSCNEKPQ-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Phenethylamines (CHEMONTID:0000186) NA (NA) NA (NA) +0403_00423 C9H13NO2 2.321 COC1=C(C=CC(=C1)CCN)O InChI=1S/C9H13NO2/c1-12-9-6-7(4-5-10)2-3-8(9)11/h2-3,6,11H,4-5,10H2,1H3 DIVQKHQLANKJQO-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Phenols (CHEMONTID:0000134) Methoxyphenols (CHEMONTID:0000190) NA (NA) NA (NA) +0403_00424 C9H9NO3 2.333 [2H]C1=C(C(=C(C(=C1[2H])[2H])C(=O)NCC(=O)O)[2H])[2H] InChI=1S/C9H9NO3/c11-8(12)6-10-9(13)7-4-2-1-3-5-7/h1-5H,6H2,(H,10,13)(H,11,12)/i1D,2D,3D,4D,5D QIAFMBKCNZACKA-RALIUCGRSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Benzoic acids and derivatives (CHEMONTID:0000176) Benzamides (CHEMONTID:0000178) Hippuric acids and derivatives (CHEMONTID:0000179) +0403_00425 C10H13N5O4 2.344 C1=NC(=C2C(=N1)N(C=N2)C3C(C(C(O3)CO)O)O)N InChI=1S/C10H13N5O4/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(18)6(17)4(1-16)19-10/h2-4,6-7,10,16-18H,1H2,(H2,11,12,13) OIRDTQYFTABQOQ-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Nucleosides, nucleotides, and analogues (CHEMONTID:0000289) Purine nucleosides (CHEMONTID:0000479) NA (NA) NA (NA) NA (NA) +0403_00426 C8H8O3 2.406 C1=CC=C(C(=C1)CC(=O)O)O InChI=1S/C8H8O3/c9-7-4-2-1-3-6(7)5-8(10)11/h1-4,9H,5H2,(H,10,11) CCVYRRGZDBSHFU-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Phenylacetic acids (CHEMONTID:0000418) 2(hydroxyphenyl)acetic acids (CHEMONTID:0004644) NA (NA) +0403_00427 C10H9NO2 2.406 C1=CC=C2C(=C1)C(=CN2)CC(=O)O InChI=1S/C10H9NO2/c12-10(13)5-7-6-11-9-4-2-1-3-8(7)9/h1-4,6,11H,5H2,(H,12,13) SEOVTRFCIGRIMH-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Indoles and derivatives (CHEMONTID:0000211) Indolyl carboxylic acids and derivatives (CHEMONTID:0001290) Indole-3-acetic acid derivatives (CHEMONTID:0001252) NA (NA) +0403_00428 C7H6O2 2.421 C1=CC(=CC=C1C=O)O InChI=1S/C7H6O2/c8-5-6-1-3-7(9)4-2-6/h1-5,9H RGHHSNMVTDWUBI-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbonyl compounds (CHEMONTID:0001831) Aldehydes (CHEMONTID:0000124) Aryl-aldehydes (CHEMONTID:0003213) +0403_00429 C7H8N2O 2.444 CNC(=O)C1=CN=CC=C1 InChI=1S/C7H8N2O/c1-8-7(10)6-3-2-4-9-5-6/h2-5H,1H3,(H,8,10) ZYVXHFWBYUDDBM-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Pyridines and derivatives (CHEMONTID:0000089) Pyridinecarboxylic acids and derivatives (CHEMONTID:0001322) Pyridinecarboxamides (CHEMONTID:0001326) Nicotinamides (CHEMONTID:0002253) +0403_00430 C9H10N2O4 2.458 C1=CC(=CC=C1CC(C(=O)O)N)[N+](=O)[O-] InChI=1S/C9H10N2O4/c10-8(9(12)13)5-6-1-3-7(4-2-6)11(14)15/h1-4,8H,5,10H2,(H,12,13) GTVVZTAFGPQSPC-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0403_00431 C10H7NO3 2.476 C1=CC=C2C(=C1)C(=O)C=C(N2)C(=O)O InChI=1S/C10H7NO3/c12-9-5-8(10(13)14)11-7-4-2-1-3-6(7)9/h1-5H,(H,11,12)(H,13,14) HCZHHEIFKROPDY-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Quinolines and derivatives (CHEMONTID:0001253) Quinoline carboxylic acids (CHEMONTID:0002552) NA (NA) NA (NA) +0403_00432 C8H9NO4 2.481 CC1=NC=C(C(=C1O)C(=O)O)CO InChI=1S/C8H9NO4/c1-4-7(11)6(8(12)13)5(3-10)2-9-4/h2,10-11H,3H2,1H3,(H,12,13) HXACOUQIXZGNBF-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Pyridines and derivatives (CHEMONTID:0000089) Pyridinecarboxylic acids and derivatives (CHEMONTID:0001322) Pyridinecarboxylic acids (CHEMONTID:0002414) NA (NA) +0403_00433 C8H9NO2 2.49 CC(=O)NC1=CC=C(C=C1)O InChI=1S/C8H9NO2/c1-6(10)9-7-2-4-8(11)5-3-7/h2-5,11H,1H3,(H,9,10) RZVAJINKPMORJF-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Phenols (CHEMONTID:0000134) 1-hydroxy-2-unsubstituted benzenoids (CHEMONTID:0004646) NA (NA) NA (NA) +0403_00434 C11H12N2O2 2.517 C1=CC=C2C(=C1)C(=CN2)CC(C(=O)O)N InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15) QIVBCDIJIAJPQS-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Indoles and derivatives (CHEMONTID:0000211) Indolyl carboxylic acids and derivatives (CHEMONTID:0001290) NA (NA) NA (NA) +0403_00435 C9H9NO4 2.523 C1=CC=C(C(=C1)C(=O)NCC(=O)O)O InChI=1S/C9H9NO4/c11-7-4-2-1-3-6(7)9(14)10-5-8(12)13/h1-4,11H,5H2,(H,10,14)(H,12,13) ONJSZLXSECQROL-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Benzoic acids and derivatives (CHEMONTID:0000176) Benzamides (CHEMONTID:0000178) Hippuric acids and derivatives (CHEMONTID:0000179) +0403_00436 C6H10O3 2.524 CC(C)CC(=O)C(=O)O InChI=1S/C6H10O3/c1-4(2)3-5(7)6(8)9/h4H,3H2,1-2H3,(H,8,9) BKAJNAXTPSGJCU-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Keto acids and derivatives (CHEMONTID:0000389) Short-chain keto acids and derivatives (CHEMONTID:0001416) NA (NA) NA (NA) +0403_00437 C10H9NO2 2.542 C1=CC=C2C(=C1)C(=CN2)CC(=O)O InChI=1S/C10H9NO2/c12-10(13)5-7-6-11-9-4-2-1-3-8(7)9/h1-4,6,11H,5H2,(H,12,13) SEOVTRFCIGRIMH-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Indoles and derivatives (CHEMONTID:0000211) Indolyl carboxylic acids and derivatives (CHEMONTID:0001290) Indole-3-acetic acid derivatives (CHEMONTID:0001252) NA (NA) +0403_00438 C8H7NO4S 2.551 C1=CC=C2C(=C1)C(=CN2)OS(=O)(=O)O InChI=1S/C8H7NO4S/c10-14(11,12)13-8-5-9-7-4-2-1-3-6(7)8/h1-5,9H,(H,10,11,12) BXFFHSIDQOFMLE-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Organic sulfuric acids and derivatives (CHEMONTID:0000403) Arylsulfates (CHEMONTID:0004258) NA (NA) NA (NA) +0403_00439 C9H10O3 2.557 C1=CC(=CC=C1CCC(=O)O)O InChI=1S/C9H10O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-2,4-5,10H,3,6H2,(H,11,12) NMHMNPHRMNGLLB-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Phenylpropanoic acids (CHEMONTID:0002551) NA (NA) NA (NA) NA (NA) +0403_00440 C11H12N2O2 2.576 C1=CC=C2C(=C1)C(=CN2)CC(C(=O)O)N InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15) QIVBCDIJIAJPQS-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Indoles and derivatives (CHEMONTID:0000211) Indolyl carboxylic acids and derivatives (CHEMONTID:0001290) NA (NA) NA (NA) +0403_00441 C11H11NO3 2.582 C1=CC=C2C(=C1)C(=CN2)CC(C(=O)O)O InChI=1S/C11H11NO3/c13-10(11(14)15)5-7-6-12-9-4-2-1-3-8(7)9/h1-4,6,10,12-13H,5H2,(H,14,15) XGILAAMKEQUXLS-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Indoles and derivatives (CHEMONTID:0000211) Indolyl carboxylic acids and derivatives (CHEMONTID:0001290) NA (NA) NA (NA) +0403_00442 C5H10N2O3 2.602 CC(C(=O)NCC(=O)[O-])[NH3+] InChI=1S/C5H10N2O3/c1-3(6)5(10)7-2-4(8)9/h3H,2,6H2,1H3,(H,7,10)(H,8,9) CXISPYVYMQWFLE-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Peptides (CHEMONTID:0000348) Dipeptides (CHEMONTID:0004830) +0403_00443 C13H16N2O4 2.603 C1=CC=C(C=C1)CC(=O)NC(CCC(=O)N)C(=O)O InChI=1S/C13H16N2O4/c14-11(16)7-6-10(13(18)19)15-12(17)8-9-4-2-1-3-5-9/h1-5,10H,6-8H2,(H2,14,16)(H,15,17)(H,18,19) JFLIEFSWGNOPJJ-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0403_00444 C7H8N4O2 2.605 CN1C=NC2=C1C(=O)N(C(=O)N2)C InChI=1S/C7H8N4O2/c1-10-3-8-5-4(10)6(12)11(2)7(13)9-5/h3H,1-2H3,(H,9,13) QUNWUDVFRNGTCO-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Imidazopyrimidines (CHEMONTID:0001797) Purines and purine derivatives (CHEMONTID:0000245) Xanthines (CHEMONTID:0000247) NA (NA) +0403_00445 C10H18N2O3 2.648 CC1C(NC(=O)N1)CCCCCC(=O)O InChI=1S/C10H18N2O3/c1-7-8(12-10(15)11-7)5-3-2-4-6-9(13)14/h7-8H,2-6H2,1H3,(H,13,14)(H2,11,12,15) AUTOLBMXDDTRRT-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Azoles (CHEMONTID:0000436) Imidazoles (CHEMONTID:0000078) Substituted imidazoles (CHEMONTID:0002310) Imidazolyl carboxylic acids and derivatives (CHEMONTID:0001227) +0403_00446 C6H5NO3 2.649 C1=CC(=CC=C1[N+](=O)[O-])O InChI=1S/C6H5NO3/c8-6-3-1-5(2-4-6)7(9)10/h1-4,8H BTJIUGUIPKRLHP-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Phenols (CHEMONTID:0000134) Nitrophenols (CHEMONTID:0000141) NA (NA) NA (NA) +0403_00447 C11H11NO3 2.653 COC1=CC2=C(C=C1)NC=C2CC(=O)O InChI=1S/C11H11NO3/c1-15-8-2-3-10-9(5-8)7(6-12-10)4-11(13)14/h2-3,5-6,12H,4H2,1H3,(H,13,14) COCNDHOPIHDTHK-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Indoles and derivatives (CHEMONTID:0000211) Indolyl carboxylic acids and derivatives (CHEMONTID:0001290) Indole-3-acetic acid derivatives (CHEMONTID:0001252) NA (NA) +0403_00448 C8H8O3 2.667 COC1=C(C=CC(=C1)C=O)O InChI=1S/C8H8O3/c1-11-8-4-6(5-9)2-3-7(8)10/h2-5,10H,1H3 MWOOGOJBHIARFG-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Phenols (CHEMONTID:0000134) Methoxyphenols (CHEMONTID:0000190) NA (NA) NA (NA) +0403_00449 C10H12O4 2.671 COC1=C(C=C(C=C1)CC(=O)O)OC InChI=1S/C10H12O4/c1-13-8-4-3-7(6-10(11)12)5-9(8)14-2/h3-5H,6H2,1-2H3,(H,11,12) WUAXWQRULBZETB-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Methoxybenzenes (CHEMONTID:0004113) Dimethoxybenzenes (CHEMONTID:0004111) NA (NA) +0403_00450 C7H8N4O2 2.701 CN1C2=C(C(=O)N(C1=O)C)NC=N2 InChI=1S/C7H8N4O2/c1-10-5-4(8-3-9-5)6(12)11(2)7(10)13/h3H,1-2H3,(H,8,9) ZFXYFBGIUFBOJW-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Imidazopyrimidines (CHEMONTID:0001797) Purines and purine derivatives (CHEMONTID:0000245) Xanthines (CHEMONTID:0000247) NA (NA) +0403_00451 C7H8O3S 2.713 CC1=CC=C(C=C1)S(=O)(=O)O InChI=1S/C7H8O3S/c1-6-2-4-7(5-3-6)11(8,9)10/h2-5H,1H3,(H,8,9,10) JOXIMZWYDAKGHI-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Benzenesulfonic acids and derivatives (CHEMONTID:0000032) p-Methylbenzenesulfonates (CHEMONTID:0003278) NA (NA) +0403_00452 C27H33N9O15P2 2.721 CC1=CC2=C(C=C1C)N(C3=NC(=O)NC(=O)C3=N2)CC(C(C(COP(=O)(O)OP(=O)(O)OCC4C(C(C(O4)N5C=NC6=C(N=CN=C65)N)O)O)O)O)O InChI=1S/C27H33N9O15P2/c1-10-3-12-13(4-11(10)2)35(24-18(32-12)25(42)34-27(43)33-24)5-14(37)19(39)15(38)6-48-52(44,45)51-53(46,47)49-7-16-20(40)21(41)26(50-16)36-9-31-17-22(28)29-8-30-23(17)36/h3-4,8-9,14-16,19-21,26,37-41H,5-7H2,1-2H3,(H,44,45)(H,46,47)(H2,28,29,30)(H,34,42,43) VWWQXMAJTJZDQX-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Nucleosides, nucleotides, and analogues (CHEMONTID:0000289) Flavin nucleotides (CHEMONTID:0001329) NA (NA) NA (NA) NA (NA) +0403_00453 C8H15NO3 2.724 CC(C)CC(C(=O)O)NC(=O)C InChI=1S/C8H15NO3/c1-5(2)4-7(8(11)12)9-6(3)10/h5,7H,4H2,1-3H3,(H,9,10)(H,11,12) WXNXCEHXYPACJF-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0403_00454 C13H16O7 2.728 CC1=CC=C(C=C1)OC2C(C(C(C(O2)C(=O)O)O)O)O InChI=1S/C13H16O7/c1-6-2-4-7(5-3-6)19-13-10(16)8(14)9(15)11(20-13)12(17)18/h2-5,8-11,13-16H,1H3,(H,17,18) JPAUCQAJHLSMQW-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbohydrates and carbohydrate conjugates (CHEMONTID:0000011) Glycosyl compounds (CHEMONTID:0002105) Phenolic glycosides (CHEMONTID:0004165) +0403_00455 C10H11NO3 2.737 C1=CC=C(C=C1)CC(=O)NCC(=O)O InChI=1S/C10H11NO3/c12-9(11-7-10(13)14)6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,11,12)(H,13,14) UTYVDVLMYQPLQB-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0403_00456 C9H10O2 2.743 CC(=O)OCC1=CC=CC=C1 InChI=1S/C9H10O2/c1-8(10)11-7-9-5-3-2-4-6-9/h2-6H,7H2,1H3 QUKGYYKBILRGFE-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Benzyloxycarbonyls (CHEMONTID:0001097) NA (NA) NA (NA) +0403_00457 C15H14O6 2.751 C1C(C(OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)O InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2 PFTAWBLQPZVEMU-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Flavonoids (CHEMONTID:0000334) Flavans (CHEMONTID:0000337) Flavan-3-ols (CHEMONTID:0003012) Catechins (CHEMONTID:0001584) +0403_00458 C10H11NO3 2.762 CC1=CC=CC=C1C(=O)NCC(=O)O InChI=1S/C10H11NO3/c1-7-4-2-3-5-8(7)10(14)11-6-9(12)13/h2-5H,6H2,1H3,(H,11,14)(H,12,13) YOEBAVRJHRCKRE-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Benzoic acids and derivatives (CHEMONTID:0000176) Benzamides (CHEMONTID:0000178) Hippuric acids and derivatives (CHEMONTID:0000179) +0403_00459 C10H13N5O3 2.766 CC1C(C(C(O1)N2C=NC3=C(N=CN=C32)N)O)O InChI=1S/C10H13N5O3/c1-4-6(16)7(17)10(18-4)15-3-14-5-8(11)12-2-13-9(5)15/h2-4,6-7,10,16-17H,1H3,(H2,11,12,13) XGYIMTFOTBMPFP-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Nucleosides, nucleotides, and analogues (CHEMONTID:0000289) 5'-deoxyribonucleosides (CHEMONTID:0004502) NA (NA) NA (NA) NA (NA) +0403_00460 C8H11NO 2.767 C1=CC=C(C=C1)C(CN)O InChI=1S/C8H11NO/c9-6-8(10)7-4-2-1-3-5-7/h1-5,8,10H,6,9H2 ULSIYEODSMZIPX-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic nitrogen compounds (CHEMONTID:0004707) Organonitrogen compounds (CHEMONTID:0000278) Amines (CHEMONTID:0002449) Aralkylamines (CHEMONTID:0003899) NA (NA) +0403_00461 C13H18O7 2.783 C1=CC=C(C(=C1)CO)OC2C(C(C(C(O2)CO)O)O)O InChI=1S/C13H18O7/c14-5-7-3-1-2-4-8(7)19-13-12(18)11(17)10(16)9(6-15)20-13/h1-4,9-18H,5-6H2 NGFMICBWJRZIBI-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbohydrates and carbohydrate conjugates (CHEMONTID:0000011) Glycosyl compounds (CHEMONTID:0002105) Phenolic glycosides (CHEMONTID:0004165) +0403_00462 C7H8O2 2.808 C1=CC(=CC(=C1)O)CO InChI=1S/C7H8O2/c8-5-6-2-1-3-7(9)4-6/h1-4,8-9H,5H2 OKVJCVWFVRATSG-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Benzyl alcohols (CHEMONTID:0000033) NA (NA) NA (NA) +0403_00463 C8H8O4 2.828 COC1=CC(=C(C=C1)O)C(=O)O InChI=1S/C8H8O4/c1-12-5-2-3-7(9)6(4-5)8(10)11/h2-4,9H,1H3,(H,10,11) IZZIWIAOVZOBLF-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Benzoic acids and derivatives (CHEMONTID:0000176) Methoxybenzoic acids and derivatives (CHEMONTID:0002344) M-methoxybenzoic acids and derivatives (CHEMONTID:0002347) +0403_00464 C6H6O2 2.837 C1=CC=C(C(=C1)O)O InChI=1S/C6H6O2/c7-5-3-1-2-4-6(5)8/h1-4,7-8H YCIMNLLNPGFGHC-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Phenols (CHEMONTID:0000134) Benzenediols (CHEMONTID:0001286) Catechols (CHEMONTID:0000135) NA (NA) +0403_00465 C7H8O4S 2.842 CC1=CC=C(C=C1)OS(=O)(=O)O InChI=1S/C7H8O4S/c1-6-2-4-7(5-3-6)11-12(8,9)10/h2-5H,1H3,(H,8,9,10) WGNAKZGUSRVWRH-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Organic sulfuric acids and derivatives (CHEMONTID:0000403) Arylsulfates (CHEMONTID:0004258) Phenylsulfates (CHEMONTID:0002626) NA (NA) +0403_00466 C11H15N5O4 2.879 CN1C=NC2=C(C1=N)N=CN2C3C(C(C(O3)CO)O)O InChI=1S/C11H15N5O4/c1-15-3-14-10-6(9(15)12)13-4-16(10)11-8(19)7(18)5(2-17)20-11/h3-5,7-8,11-12,17-19H,2H2,1H3 GFYLSDSUCHVORB-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Nucleosides, nucleotides, and analogues (CHEMONTID:0000289) Purine nucleosides (CHEMONTID:0000479) NA (NA) NA (NA) NA (NA) +0403_00467 C8H9NO 2.893 C1CC2=C(C=CN2)C(=O)C1 InChI=1S/C8H9NO/c10-8-3-1-2-7-6(8)4-5-9-7/h4-5,9H,1-3H2 KASJZXHXXNEULX-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Indoles and derivatives (CHEMONTID:0000211) NA (NA) NA (NA) NA (NA) +0403_00468 C8H7NO 2.904 C1=CC2=C(C=CN2)C=C1O InChI=1S/C8H7NO/c10-7-1-2-8-6(5-7)3-4-9-8/h1-5,9-10H LMIQERWZRIFWNZ-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Indoles and derivatives (CHEMONTID:0000211) Hydroxyindoles (CHEMONTID:0004162) NA (NA) NA (NA) +0403_00469 C11H9NO3 2.905 C1=CC=C2C(=C1)C(=CN2)CC(=O)C(=O)O InChI=1S/C11H9NO3/c13-10(11(14)15)5-7-6-12-9-4-2-1-3-8(7)9/h1-4,6,12H,5H2,(H,14,15) RSTKLPZEZYGQPY-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Indoles and derivatives (CHEMONTID:0000211) Indolyl carboxylic acids and derivatives (CHEMONTID:0001290) NA (NA) NA (NA) +0403_00470 C9H10O3 2.913 C1=CC=C(C(=C1)CCC(=O)O)O InChI=1S/C9H10O3/c10-8-4-2-1-3-7(8)5-6-9(11)12/h1-4,10H,5-6H2,(H,11,12) CJBDUOMQLFKVQC-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Phenylpropanoic acids (CHEMONTID:0002551) NA (NA) NA (NA) NA (NA) +0403_00471 C7H6O4 2.923 C1=CC(=C(C(=C1)O)C(=O)O)O InChI=1S/C7H6O4/c8-4-2-1-3-5(9)6(4)7(10)11/h1-3,8-9H,(H,10,11) AKEUNCKRJATALU-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Benzoic acids and derivatives (CHEMONTID:0000176) Hydroxybenzoic acid derivatives (CHEMONTID:0001248) Salicylic acid and derivatives (CHEMONTID:0000487) +0403_00472 C12H14N2O2 2.937 CC(=O)NCCC1=CNC2=C1C=C(C=C2)O InChI=1S/C12H14N2O2/c1-8(15)13-5-4-9-7-14-12-3-2-10(16)6-11(9)12/h2-3,6-7,14,16H,4-5H2,1H3,(H,13,15) MVAWJSIDNICKHF-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Indoles and derivatives (CHEMONTID:0000211) Hydroxyindoles (CHEMONTID:0004162) NA (NA) NA (NA) +0403_00473 C21H31N3O5 2.942 C1CC(N(C1)C(=O)C(CCCCN)NC(CCC2=CC=CC=C2)C(=O)O)C(=O)O InChI=1S/C21H31N3O5/c22-13-5-4-9-16(19(25)24-14-6-10-18(24)21(28)29)23-17(20(26)27)12-11-15-7-2-1-3-8-15/h1-3,7-8,16-18,23H,4-6,9-14,22H2,(H,26,27)(H,28,29) RLAWWYSOJDYHDC-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Peptides (CHEMONTID:0000348) Dipeptides (CHEMONTID:0004830) +0403_00474 C6H12O2 2.949 CC(C)CCC(=O)O InChI=1S/C6H12O2/c1-5(2)3-4-6(7)8/h5H,3-4H2,1-2H3,(H,7,8) FGKJLKRYENPLQH-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Fatty Acyls (CHEMONTID:0003909) Fatty acids and conjugates (CHEMONTID:0000262) Branched fatty acids (CHEMONTID:0000338) Methyl-branched fatty acids (CHEMONTID:0003544) +0403_00475 C8H15N7O2S3 2.966 C1=C(N=C(S1)N=C(N)N)CSCCC(=NS(=O)(=O)N)N InChI=1S/C8H15N7O2S3/c9-6(15-20(12,16)17)1-2-18-3-5-4-19-8(13-5)14-7(10)11/h4H,1-3H2,(H2,9,15)(H2,12,16,17)(H4,10,11,13,14) XUFQPHANEAPEMJ-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Azoles (CHEMONTID:0000436) Thiazoles (CHEMONTID:0000095) 2,4-disubstituted thiazoles (CHEMONTID:0002634) NA (NA) +0403_00476 C11H13NO3 2.975 CC(=O)NC(CC1=CC=CC=C1)C(=O)O InChI=1S/C11H13NO3/c1-8(13)12-10(11(14)15)7-9-5-3-2-4-6-9/h2-6,10H,7H2,1H3,(H,12,13)(H,14,15) CBQJSKKFNMDLON-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0403_00477 C13H14N2O3 2.981 CC(=O)NC(CC1=CNC2=CC=CC=C21)C(=O)O InChI=1S/C13H14N2O3/c1-8(16)15-12(13(17)18)6-9-7-14-11-5-3-2-4-10(9)11/h2-5,7,12,14H,6H2,1H3,(H,15,16)(H,17,18) DZTHIGRZJZPRDV-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0403_00478 C13H14N2O3 2.981 CC(=O)NC(CC1=CNC2=CC=CC=C21)C(=O)O InChI=1S/C13H14N2O3/c1-8(16)15-12(13(17)18)6-9-7-14-11-5-3-2-4-10(9)11/h2-5,7,12,14H,6H2,1H3,(H,15,16)(H,17,18) DZTHIGRZJZPRDV-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0403_00479 C10H7NO2 3.03 C1=CC=C2C(=C1)C=CC(=N2)C(=O)O InChI=1S/C10H7NO2/c12-10(13)9-6-5-7-3-1-2-4-8(7)11-9/h1-6H,(H,12,13) LOAUVZALPPNFOQ-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Quinolines and derivatives (CHEMONTID:0001253) Quinoline carboxylic acids (CHEMONTID:0002552) NA (NA) NA (NA) +0403_00480 C26H42N7O17P3S 3.053 CC(=CC(=O)SCCNC(=O)CCNC(=O)C(C(C)(C)COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O)C InChI=1S/C26H42N7O17P3S/c1-14(2)9-17(35)54-8-7-28-16(34)5-6-29-24(38)21(37)26(3,4)11-47-53(44,45)50-52(42,43)46-10-15-20(49-51(39,40)41)19(36)25(48-15)33-13-32-18-22(27)30-12-31-23(18)33/h9,12-13,15,19-21,25,36-37H,5-8,10-11H2,1-4H3,(H,28,34)(H,29,38)(H,42,43)(H,44,45)(H2,27,30,31)(H2,39,40,41) BXIPALATIYNHJN-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Fatty Acyls (CHEMONTID:0003909) Fatty acyl thioesters (CHEMONTID:0003327) Acyl CoAs (CHEMONTID:0001090) NA (NA) +0403_00481 C13H21NO3 3.091 CC(C)(C)NCC(C1=CC(=C(C=C1)O)CO)O InChI=1S/C13H21NO3/c1-13(2,3)14-7-12(17)9-4-5-11(16)10(6-9)8-15/h4-6,12,14-17H,7-8H2,1-3H3 NDAUXUAQIAJITI-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Benzyl alcohols (CHEMONTID:0000033) NA (NA) NA (NA) +0403_00482 C8H8O3 3.111 CC(=O)OC1=CC=CC(=C1)O InChI=1S/C8H8O3/c1-6(9)11-8-4-2-3-7(10)5-8/h2-5,10H,1H3 ZZPKZRHERLGEKA-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Phenol esters (CHEMONTID:0002319) NA (NA) NA (NA) NA (NA) +0403_00483 C11H11NO2 3.119 C1=CC=C2C(=C1)C(=CN2)CCC(=O)O InChI=1S/C11H11NO2/c13-11(14)6-5-8-7-12-10-4-2-1-3-9(8)10/h1-4,7,12H,5-6H2,(H,13,14) GOLXRNDWAUTYKT-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Indoles and derivatives (CHEMONTID:0000211) Indolyl carboxylic acids and derivatives (CHEMONTID:0001290) NA (NA) NA (NA) +0403_00484 C18H16O8 3.133 C1=CC(=C(C=C1CC(C(=O)O)OC(=O)C=CC2=CC(=C(C=C2)O)O)O)O InChI=1S/C18H16O8/c19-12-4-1-10(7-14(12)21)3-6-17(23)26-16(18(24)25)9-11-2-5-13(20)15(22)8-11/h1-8,16,19-22H,9H2,(H,24,25) DOUMFZQKYFQNTF-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Cinnamic acids and derivatives (CHEMONTID:0000476) Hydroxycinnamic acids and derivatives (CHEMONTID:0001391) Coumaric acids and derivatives (CHEMONTID:0000059) NA (NA) +0403_00485 C8H8O3 3.141 CC(=O)C1=C(C=C(C=C1)O)O InChI=1S/C8H8O3/c1-5(9)7-3-2-6(10)4-8(7)11/h2-4,10-11H,1H3 SULYEHHGGXARJS-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbonyl compounds (CHEMONTID:0001831) Ketones (CHEMONTID:0000118) Aryl ketones (CHEMONTID:0003670) +0403_00486 C7H6O 3.155 C1=CC=C(C=C1)C=O InChI=1S/C7H6O/c8-6-7-4-2-1-3-5-7/h1-6H HUMNYLRZRPPJDN-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Benzoyl derivatives (CHEMONTID:0000321) NA (NA) NA (NA) +0403_00487 C7H8O 3.158 C1=CC=C(C=C1)CO InChI=1S/C7H8O/c8-6-7-4-2-1-3-5-7/h1-5,8H,6H2 WVDDGKGOMKODPV-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Benzyl alcohols (CHEMONTID:0000033) NA (NA) NA (NA) +0403_00488 C13H14N2O3 3.177 CC(C(=O)O)NC(=O)CC1=CNC2=CC=CC=C21 InChI=1S/C13H14N2O3/c1-8(13(17)18)15-12(16)6-9-7-14-11-5-3-2-4-10(9)11/h2-5,7-8,14H,6H2,1H3,(H,15,16)(H,17,18) FBDCJLXTUCMFLF-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0403_00489 C7H7NO2 3.178 C1=CC=C(C(=C1)C(=O)N)O InChI=1S/C7H7NO2/c8-7(10)5-3-1-2-4-6(5)9/h1-4,9H,(H2,8,10) SKZKKFZAGNVIMN-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Phenols (CHEMONTID:0000134) 1-hydroxy-4-unsubstituted benzenoids (CHEMONTID:0004647) NA (NA) NA (NA) +0403_00490 C8H8O3 3.205 CC1=C(C=CC(=C1)C(=O)O)O InChI=1S/C8H8O3/c1-5-4-6(8(10)11)2-3-7(5)9/h2-4,9H,1H3,(H,10,11) LTFHNKUKQYVHDX-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Benzoic acids and derivatives (CHEMONTID:0000176) Hydroxybenzoic acid derivatives (CHEMONTID:0001248) NA (NA) +0403_00491 C15H14O6 3.207 C1C(C(OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)O InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2 PFTAWBLQPZVEMU-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Flavonoids (CHEMONTID:0000334) Flavans (CHEMONTID:0000337) Flavan-3-ols (CHEMONTID:0003012) Catechins (CHEMONTID:0001584) +0403_00492 C14H22N2O3 3.217 CC(C)NCC(COC1=CC=C(C=C1)CC(=O)N)O InChI=1S/C14H22N2O3/c1-10(2)16-8-12(17)9-19-13-5-3-11(4-6-13)7-14(15)18/h3-6,10,12,16-17H,7-9H2,1-2H3,(H2,15,18) METKIMKYRPQLGS-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Phenylacetamides (CHEMONTID:0002363) NA (NA) NA (NA) +0403_00493 C6H6N4S 3.226 CSC1=NC=NC2=C1NC=N2 InChI=1S/C6H6N4S/c1-11-6-4-5(8-2-7-4)9-3-10-6/h2-3H,1H3,(H,7,8,9,10) UIJIQXGRFSPYQW-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Imidazopyrimidines (CHEMONTID:0001797) Purines and purine derivatives (CHEMONTID:0000245) 6-thiopurines (CHEMONTID:0003453) NA (NA) +0403_00494 C8H15NO3 3.235 CCCCCC(=O)NCC(=O)O InChI=1S/C8H15NO3/c1-2-3-4-5-7(10)9-6-8(11)12/h2-6H2,1H3,(H,9,10)(H,11,12) UPCKIPHSXMXJOX-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0403_00495 C9H8O2 3.249 C1=CC=C(C=C1)C=CC(=O)O InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11) WBYWAXJHAXSJNI-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Cinnamic acids and derivatives (CHEMONTID:0000476) Cinnamic acids (CHEMONTID:0002504) NA (NA) NA (NA) +0403_00496 C9H8O2 3.249 C1=CC=C(C=C1)C=CC(=O)O InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11) WBYWAXJHAXSJNI-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Cinnamic acids and derivatives (CHEMONTID:0000476) Cinnamic acids (CHEMONTID:0002504) NA (NA) NA (NA) +0403_00497 C11H13N3O 3.309 C1=CC=C2C(=C1)C(=CN2)CC(C(=O)N)N InChI=1S/C11H13N3O/c12-9(11(13)15)5-7-6-14-10-4-2-1-3-8(7)10/h1-4,6,9,14H,5,12H2,(H2,13,15) JLSKPBDKNIXMBS-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Indoles and derivatives (CHEMONTID:0000211) Tryptamines and derivatives (CHEMONTID:0000183) NA (NA) NA (NA) +0403_00498 C7H11NO2 3.346 CCC1(CC(=O)NC1=O)C InChI=1S/C7H11NO2/c1-3-7(2)4-5(9)8-6(7)10/h3-4H2,1-2H3,(H,8,9,10) HAPOVYFOVVWLRS-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Pyrrolidines (CHEMONTID:0000218) Pyrrolidones (CHEMONTID:0001158) Pyrrolidine-2-ones (CHEMONTID:0003031) NA (NA) +0403_00499 C10H12N2 3.351 C1=CC=C2C(=C1)C(=CN2)CCN InChI=1S/C10H12N2/c11-6-5-8-7-12-10-4-2-1-3-9(8)10/h1-4,7,12H,5-6,11H2 APJYDQYYACXCRM-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Indoles and derivatives (CHEMONTID:0000211) Tryptamines and derivatives (CHEMONTID:0000183) NA (NA) NA (NA) +0403_00500 C11H13NO3 3.354 C1=CC=C(C=C1)CCC(=O)NCC(=O)O InChI=1S/C11H13NO3/c13-10(12-8-11(14)15)7-6-9-4-2-1-3-5-9/h1-5H,6-8H2,(H,12,13)(H,14,15) YEIQSAXUPKPPBN-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0403_00501 C11H15N5O3S 3.355 CSCC1C(C(C(O1)N2C=NC3=C(N=CN=C32)N)O)O InChI=1S/C11H15N5O3S/c1-20-2-5-7(17)8(18)11(19-5)16-4-15-6-9(12)13-3-14-10(6)16/h3-5,7-8,11,17-18H,2H2,1H3,(H2,12,13,14) WUUGFSXJNOTRMR-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Nucleosides, nucleotides, and analogues (CHEMONTID:0000289) 5'-deoxyribonucleosides (CHEMONTID:0004502) 5'-deoxy-5'-thionucleosides (CHEMONTID:0004503) NA (NA) NA (NA) +0403_00502 C10H15NO 3.397 CN(C)CCC1=CC=C(C=C1)O InChI=1S/C10H15NO/c1-11(2)8-7-9-3-5-10(12)6-4-9/h3-6,12H,7-8H2,1-2H3 KUBCEEMXQZUPDQ-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Phenethylamines (CHEMONTID:0000186) NA (NA) NA (NA) +0403_00503 C11H14N2O 3.399 COC1=CC2=C(C=C1)NC=C2CCN InChI=1S/C11H14N2O/c1-14-9-2-3-11-10(6-9)8(4-5-12)7-13-11/h2-3,6-7,13H,4-5,12H2,1H3 JTEJPPKMYBDEMY-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Indoles and derivatives (CHEMONTID:0000211) Tryptamines and derivatives (CHEMONTID:0000183) NA (NA) NA (NA) +0403_00504 C8H8O3 3.401 CC1=C(C(=CC=C1)C(=O)O)O InChI=1S/C8H8O3/c1-5-3-2-4-6(7(5)9)8(10)11/h2-4,9H,1H3,(H,10,11) WHSXTWFYRGOBGO-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Benzoic acids and derivatives (CHEMONTID:0000176) Hydroxybenzoic acid derivatives (CHEMONTID:0001248) Salicylic acid and derivatives (CHEMONTID:0000487) +0403_00505 C17H20N4O6 3.437 CC1=CC2=C(C=C1C)N(C3=NC(=O)NC(=O)C3=N2)CC(C(C(CO)O)O)O InChI=1S/C17H20N4O6/c1-7-3-9-10(4-8(7)2)21(5-11(23)14(25)12(24)6-22)15-13(18-9)16(26)20-17(27)19-15/h3-4,11-12,14,22-25H,5-6H2,1-2H3,(H,20,26,27) AUNGANRZJHBGPY-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Pteridines and derivatives (CHEMONTID:0000109) Alloxazines and isoalloxazines (CHEMONTID:0000384) Flavins (CHEMONTID:0001249) NA (NA) +0403_00506 C11H11NO3 3.441 C1=CC=C(C=C1)C=CC(=O)NCC(=O)O InChI=1S/C11H11NO3/c13-10(12-8-11(14)15)7-6-9-4-2-1-3-5-9/h1-7H,8H2,(H,12,13)(H,14,15) YAADMLWHGMUGQL-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0403_00507 C13H21N3O 3.445 CCN(CC)CCNC(=O)C1=CC=C(C=C1)N InChI=1S/C13H21N3O/c1-3-16(4-2)10-9-15-13(17)11-5-7-12(14)8-6-11/h5-8H,3-4,9-10,14H2,1-2H3,(H,15,17) REQCZEXYDRLIBE-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Benzoic acids and derivatives (CHEMONTID:0000176) Aminobenzoic acids and derivatives (CHEMONTID:0000281) Aminobenzamides (CHEMONTID:0001917) +0403_00508 C10H10N2O 3.465 C1=CC=C2C(=C1)C(=CN2)CC(=O)N InChI=1S/C10H10N2O/c11-10(13)5-7-6-12-9-4-2-1-3-8(7)9/h1-4,6,12H,5H2,(H2,11,13) ZOAMBXDOGPRZLP-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Indoles and derivatives (CHEMONTID:0000211) Indoles (CHEMONTID:0002497) 3-alkylindoles (CHEMONTID:0004196) NA (NA) +0403_00509 C7H6O2 3.466 C1=CC(=CC(=C1)O)C=O InChI=1S/C7H6O2/c8-5-6-2-1-3-7(9)4-6/h1-5,9H IAVREABSGIHHMO-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbonyl compounds (CHEMONTID:0001831) Aldehydes (CHEMONTID:0000124) Aryl-aldehydes (CHEMONTID:0003213) +0403_00510 C15H10O8 3.468 C1=C(C=C(C(=C1O)O)O)C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O InChI=1S/C15H10O8/c16-6-3-7(17)11-10(4-6)23-15(14(22)13(11)21)5-1-8(18)12(20)9(19)2-5/h1-4,16-20,22H IKMDFBPHZNJCSN-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Flavonoids (CHEMONTID:0000334) Flavones (CHEMONTID:0001615) Flavonols (CHEMONTID:0001136) NA (NA) +0403_00511 C10H16N6S 3.507 CC1=C(N=CN1)CSCCNC(=NC)NC#N InChI=1S/C10H16N6S/c1-8-9(16-7-15-8)5-17-4-3-13-10(12-2)14-6-11/h7H,3-5H2,1-2H3,(H,15,16)(H2,12,13,14) AQIXAKUUQRKLND-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Azoles (CHEMONTID:0000436) Imidazoles (CHEMONTID:0000078) NA (NA) NA (NA) +0403_00512 C11H14N2 3.532 CNCCC1=CNC2=CC=CC=C21 InChI=1S/C11H14N2/c1-12-7-6-9-8-13-11-5-3-2-4-10(9)11/h2-5,8,12-13H,6-7H2,1H3 NCIKQJBVUNUXLW-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Indoles and derivatives (CHEMONTID:0000211) Tryptamines and derivatives (CHEMONTID:0000183) NA (NA) NA (NA) +0403_00513 C21H24O10 3.554 C1=CC(=CC=C1CCC(=O)C2=C(C=C(C=C2OC3C(C(C(C(O3)CO)O)O)O)O)O)O InChI=1S/C21H24O10/c22-9-16-18(27)19(28)20(29)21(31-16)30-15-8-12(24)7-14(26)17(15)13(25)6-3-10-1-4-11(23)5-2-10/h1-2,4-5,7-8,16,18-24,26-29H,3,6,9H2 IOUVKUPGCMBWBT-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Flavonoids (CHEMONTID:0000334) Flavonoid glycosides (CHEMONTID:0001111) Flavonoid O-glycosides (CHEMONTID:0001583) NA (NA) +0403_00514 C8H9NO 3.622 C1=CC=C(C=C1)CNC=O InChI=1S/C8H9NO/c10-7-9-6-8-4-2-1-3-5-8/h1-5,7H,6H2,(H,9,10) IIBOGKHTXBPGEI-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) NA (NA) NA (NA) NA (NA) +0403_00515 C12H13NO2 3.664 C1=CC=C2C(=C1)C(=CN2)CCCC(=O)O InChI=1S/C12H13NO2/c14-12(15)7-3-4-9-8-13-11-6-2-1-5-10(9)11/h1-2,5-6,8,13H,3-4,7H2,(H,14,15) JTEDVYBZBROSJT-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Indoles and derivatives (CHEMONTID:0000211) Indoles (CHEMONTID:0002497) 3-alkylindoles (CHEMONTID:0004196) NA (NA) +0403_00516 C14H18N2O5 3.694 COC(=O)C(CC1=CC=CC=C1)NC(=O)C(CC(=O)O)N InChI=1S/C14H18N2O5/c1-21-14(20)11(7-9-5-3-2-4-6-9)16-13(19)10(15)8-12(17)18/h2-6,10-11H,7-8,15H2,1H3,(H,16,19)(H,17,18) IAOZJIPTCAWIRG-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Peptides (CHEMONTID:0000348) NA (NA) +0403_00517 C36H38N4O8 3.696 CC1=C(C2=CC3=C(C(=C(N3)C=C4C(=C(C(=N4)C=C5C(=C(C(=N5)C=C1N2)C)CCC(=O)O)C)CCC(=O)O)C)CCC(=O)O)CCC(=O)O InChI=1S/C36H38N4O8/c1-17-21(5-9-33(41)42)29-14-27-19(3)22(6-10-34(43)44)30(39-27)15-28-20(4)24(8-12-36(47)48)32(40-28)16-31-23(7-11-35(45)46)18(2)26(38-31)13-25(17)37-29/h13-16,38,40H,5-12H2,1-4H3,(H,41,42)(H,43,44)(H,45,46)(H,47,48) XNBNKCLBGTWWSD-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Tetrapyrroles and derivatives (CHEMONTID:0001455) Porphyrins (CHEMONTID:0000212) NA (NA) NA (NA) +0403_00518 C16H19N3O4S 3.7 CC1(C(N2C(S1)C(C2=O)NC(=O)C(C3=CC=CC=C3)N)C(=O)O)C InChI=1S/C16H19N3O4S/c1-16(2)11(15(22)23)19-13(21)10(14(19)24-16)18-12(20)9(17)8-6-4-3-5-7-8/h3-7,9-11,14H,17H2,1-2H3,(H,18,20)(H,22,23) AVKUERGKIZMTKX-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0403_00519 C12H21N5O2S2 3.728 CNC(=C[N+](=O)[O-])NCCSCC1=CSC(=N1)CN(C)C InChI=1S/C12H21N5O2S2/c1-13-11(6-17(18)19)14-4-5-20-8-10-9-21-12(15-10)7-16(2)3/h6,9,13-14H,4-5,7-8H2,1-3H3 SGXXNSQHWDMGGP-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Azoles (CHEMONTID:0000436) Thiazoles (CHEMONTID:0000095) 2,4-disubstituted thiazoles (CHEMONTID:0002634) NA (NA) +0403_00520 C7H8O2 3.735 CC1=CC(=C(C=C1)O)O InChI=1S/C7H8O2/c1-5-2-3-6(8)7(9)4-5/h2-4,8-9H,1H3 ZBCATMYQYDCTIZ-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Phenols (CHEMONTID:0000134) Benzenediols (CHEMONTID:0001286) Catechols (CHEMONTID:0000135) NA (NA) +0403_00521 C8H7NO 3.748 C1=CC=C2C(=C1)C(=CN2)O InChI=1S/C8H7NO/c10-8-5-9-7-4-2-1-3-6(7)8/h1-5,9-10H PCKPVGOLPKLUHR-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Indoles and derivatives (CHEMONTID:0000211) Hydroxyindoles (CHEMONTID:0004162) NA (NA) NA (NA) +0403_00522 C10H12O2 3.816 CCC(C1=CC=CC=C1)C(=O)O InChI=1S/C10H12O2/c1-2-9(10(11)12)8-6-4-3-5-7-8/h3-7,9H,2H2,1H3,(H,11,12) OFJWFSNDPCAWDK-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Phenylpropanes (CHEMONTID:0002811) NA (NA) NA (NA) +0403_00523 C11H17NO3 3.882 CC(C(C1=C(C=CC(=C1)OC)OC)O)N InChI=1S/C11H17NO3/c1-7(12)11(13)9-6-8(14-2)4-5-10(9)15-3/h4-7,11,13H,12H2,1-3H3 WJAJPNHVVFWKKL-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Methoxybenzenes (CHEMONTID:0004113) Dimethoxybenzenes (CHEMONTID:0004111) NA (NA) +0403_00524 C7H8O2 3.883 CC1=C(C(=CC=C1)O)O InChI=1S/C7H8O2/c1-5-3-2-4-6(8)7(5)9/h2-4,8-9H,1H3 PGSWEKYNAOWQDF-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Phenols (CHEMONTID:0000134) Benzenediols (CHEMONTID:0001286) Catechols (CHEMONTID:0000135) NA (NA) +0403_00525 C10H12O2 3.884 C1=CC=C(C=C1)CCCC(=O)O InChI=1S/C10H12O2/c11-10(12)8-4-7-9-5-2-1-3-6-9/h1-3,5-6H,4,7-8H2,(H,11,12) OBKXEAXTFZPCHS-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) NA (NA) NA (NA) NA (NA) +0403_00526 C10H20O3 3.959 C(CCCCC(=O)O)CCCCO InChI=1S/C10H20O3/c11-9-7-5-3-1-2-4-6-8-10(12)13/h11H,1-9H2,(H,12,13) YJCJVMMDTBEITC-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Hydroxy acids and derivatives (CHEMONTID:0000472) Medium-chain hydroxy acids and derivatives (CHEMONTID:0000299) NA (NA) NA (NA) +0403_00527 C15H23N3O4S 3.988 CCN1CCCC1CNC(=O)C2=C(C=CC(=C2)S(=O)(=O)N)OC InChI=1S/C15H23N3O4S/c1-3-18-8-4-5-11(18)10-17-15(19)13-9-12(23(16,20)21)6-7-14(13)22-2/h6-7,9,11H,3-5,8,10H2,1-2H3,(H,17,19)(H2,16,20,21) BGRJTUBHPOOWDU-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Benzenesulfonamides (CHEMONTID:0000031) NA (NA) NA (NA) +0403_00528 C9H10O3 3.996 COC(=O)CC1=CC=C(C=C1)O InChI=1S/C9H10O3/c1-12-9(11)6-7-2-4-8(10)5-3-7/h2-5,10H,6H2,1H3 XGDZEDRBLVIUMX-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Phenols (CHEMONTID:0000134) 1-hydroxy-2-unsubstituted benzenoids (CHEMONTID:0004646) NA (NA) NA (NA) +0403_00529 C8H14O2S2 4.025 C1CSSC1CCCCC(=O)O InChI=1S/C8H14O2S2/c9-8(10)4-2-1-3-7-5-6-11-12-7/h7H,1-6H2,(H,9,10) AGBQKNBQESQNJD-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Dithiolanes (CHEMONTID:0000484) Lipoic acids and derivatives (CHEMONTID:0001116) NA (NA) NA (NA) +0403_00530 C9H7NO 4.039 C1=CC2=C(C(=C1)O)N=CC=C2 InChI=1S/C9H7NO/c11-8-5-1-3-7-4-2-6-10-9(7)8/h1-6,11H MCJGNVYPOGVAJF-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Quinolines and derivatives (CHEMONTID:0001253) 8-hydroxyquinolines (CHEMONTID:0003953) NA (NA) NA (NA) +0403_00531 C9H7NO 4.039 C1=CC=C2C(=C1)C(=CN2)C=O InChI=1S/C9H7NO/c11-6-7-5-10-9-4-2-1-3-8(7)9/h1-6,10H OLNJUISKUQQNIM-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Indoles and derivatives (CHEMONTID:0000211) Indoles (CHEMONTID:0002497) NA (NA) NA (NA) +0403_00532 C13H16N2O2 4.045 CC(=O)NCCC1=CNC2=C1C=C(C=C2)OC InChI=1S/C13H16N2O2/c1-9(16)14-6-5-10-8-15-13-4-3-11(17-2)7-12(10)13/h3-4,7-8,15H,5-6H2,1-2H3,(H,14,16) DRLFMBDRBRZALE-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Indoles and derivatives (CHEMONTID:0000211) Indoles (CHEMONTID:0002497) 3-alkylindoles (CHEMONTID:0004196) NA (NA) +0403_00533 C13H22N4O3S 4.122 CNC(=C[N+](=O)[O-])NCCSCC1=CC=C(O1)CN(C)C InChI=1S/C13H22N4O3S/c1-14-13(9-17(18)19)15-6-7-21-10-12-5-4-11(20-12)8-16(2)3/h4-5,9,14-15H,6-8,10H2,1-3H3 VMXUWOKSQNHOCA-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic nitrogen compounds (CHEMONTID:0004707) Organonitrogen compounds (CHEMONTID:0000278) Amines (CHEMONTID:0002449) Aralkylamines (CHEMONTID:0003899) NA (NA) +0403_00534 C8H10O3 4.143 COC1=CC(=CC(=C1)O)OC InChI=1S/C8H10O3/c1-10-7-3-6(9)4-8(5-7)11-2/h3-5,9H,1-2H3 XQDNFAMOIPNVES-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Phenols (CHEMONTID:0000134) Methoxyphenols (CHEMONTID:0000190) NA (NA) NA (NA) +0403_00535 C7H14O2 4.15 CCCCCCC(=O)O InChI=1S/C7H14O2/c1-2-3-4-5-6-7(8)9/h2-6H2,1H3,(H,8,9) MNWFXJYAOYHMED-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Fatty Acyls (CHEMONTID:0003909) Fatty acids and conjugates (CHEMONTID:0000262) Medium-chain fatty acids (CHEMONTID:0003086) NA (NA) +0403_00536 C14H12O3 4.157 C1=CC(=CC=C1C=CC2=CC(=CC(=C2)O)O)O InChI=1S/C14H12O3/c15-12-5-3-10(4-6-12)1-2-11-7-13(16)9-14(17)8-11/h1-9,15-17H LUKBXSAWLPMMSZ-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Stilbenes (CHEMONTID:0000253) NA (NA) NA (NA) NA (NA) +0403_00537 C9H10O4 4.197 COC1=C(C=CC(=C1)C(=O)OC)O InChI=1S/C9H10O4/c1-12-8-5-6(9(11)13-2)3-4-7(8)10/h3-5,10H,1-2H3 BVWTXUYLKBHMOX-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Benzoic acids and derivatives (CHEMONTID:0000176) Methoxybenzoic acids and derivatives (CHEMONTID:0002344) M-methoxybenzoic acids and derivatives (CHEMONTID:0002347) +0403_00538 C8H16O3 4.199 CCCCCCC(C(=O)O)O InChI=1S/C8H16O3/c1-2-3-4-5-6-7(9)8(10)11/h7,9H,2-6H2,1H3,(H,10,11) JKRDADVRIYVCCY-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Fatty Acyls (CHEMONTID:0003909) Fatty acids and conjugates (CHEMONTID:0000262) Medium-chain fatty acids (CHEMONTID:0003086) NA (NA) +0403_00539 C10H11NO 4.218 C1=CC=C2C(=C1)C(=CN2)CCO InChI=1S/C10H11NO/c12-6-5-8-7-11-10-4-2-1-3-9(8)10/h1-4,7,11-12H,5-6H2 MBBOMCVGYCRMEA-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Indoles and derivatives (CHEMONTID:0000211) Indoles (CHEMONTID:0002497) 3-alkylindoles (CHEMONTID:0004196) NA (NA) +0403_00540 C28H34O15 4.263 CC1C(C(C(C(O1)OC2C(C(C(OC2OC3=CC(=C4C(=O)CC(OC4=C3)C5=CC(=C(C=C5)OC)O)O)CO)O)O)O)O)O InChI=1S/C28H34O15/c1-10-21(33)23(35)25(37)27(39-10)43-26-24(36)22(34)19(9-29)42-28(26)40-12-6-14(31)20-15(32)8-17(41-18(20)7-12)11-3-4-16(38-2)13(30)5-11/h3-7,10,17,19,21-31,33-37H,8-9H2,1-2H3 ARGKVCXINMKCAZ-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Flavonoids (CHEMONTID:0000334) Flavonoid glycosides (CHEMONTID:0001111) Flavonoid O-glycosides (CHEMONTID:0001583) Flavonoid-7-O-glycosides (CHEMONTID:0003533) +0403_00541 C10H9NO 4.292 C1=CC=C2C(=C1)C(=CN2)CC=O InChI=1S/C10H9NO/c12-6-5-8-7-11-10-4-2-1-3-9(8)10/h1-4,6-7,11H,5H2 WHOOUMGHGSPMGR-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Indoles and derivatives (CHEMONTID:0000211) Indoles (CHEMONTID:0002497) 3-alkylindoles (CHEMONTID:0004196) NA (NA) +0403_00542 C7H7NO3 4.31 CC1=CC(=C(C=C1)O)[N+](=O)[O-] InChI=1S/C7H7NO3/c1-5-2-3-7(9)6(4-5)8(10)11/h2-4,9H,1H3 SYDNSSSQVSOXTN-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Phenols (CHEMONTID:0000134) Nitrophenols (CHEMONTID:0000141) NA (NA) NA (NA) +0403_00543 C11H8O3 4.327 C1=CC=C2C(=C1)C=CC(=C2O)C(=O)O InChI=1S/C11H8O3/c12-10-8-4-2-1-3-7(8)5-6-9(10)11(13)14/h1-6,12H,(H,13,14) SJJCQDRGABAVBB-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Naphthalenes (CHEMONTID:0000023) Naphthalenecarboxylic acids and derivatives (CHEMONTID:0001871) Naphthalenecarboxylic acids (CHEMONTID:0002421) NA (NA) +0403_00544 C8H16O2 4.333 CCCC(CCC)C(=O)O InChI=1S/C8H16O2/c1-3-5-7(6-4-2)8(9)10/h7H,3-6H2,1-2H3,(H,9,10) NIJJYAXOARWZEE-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Fatty Acyls (CHEMONTID:0003909) Fatty acids and conjugates (CHEMONTID:0000262) Branched fatty acids (CHEMONTID:0000338) Methyl-branched fatty acids (CHEMONTID:0003544) +0403_00545 C10H8N2 4.439 C1=CC=C2C(=C1)C(=CN2)CC#N InChI=1S/C10H8N2/c11-6-5-8-7-12-10-4-2-1-3-9(8)10/h1-4,7,12H,5H2 DMCPFOBLJMLSNX-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Indoles and derivatives (CHEMONTID:0000211) Indoles (CHEMONTID:0002497) 3-alkylindoles (CHEMONTID:0004196) NA (NA) +0403_00546 C12H18N2O3S 4.442 CCCCNC(=O)NS(=O)(=O)C1=CC=C(C=C1)C InChI=1S/C12H18N2O3S/c1-3-4-9-13-12(15)14-18(16,17)11-7-5-10(2)6-8-11/h5-8H,3-4,9H2,1-2H3,(H2,13,14,15) JLRGJRBPOGGCBT-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Benzenesulfonamides (CHEMONTID:0000031) NA (NA) NA (NA) +0403_00547 C9H9NO 4.444 CC1C2=CC=CC=C2NC1=O InChI=1S/C9H9NO/c1-6-7-4-2-3-5-8(7)10-9(6)11/h2-6H,1H3,(H,10,11) BBZCPUCZKLTAJQ-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Indoles and derivatives (CHEMONTID:0000211) Indolines (CHEMONTID:0001146) NA (NA) NA (NA) +0403_00548 C11H14O2 4.448 C1=CC=C(C=C1)CCCCC(=O)O InChI=1S/C11H14O2/c12-11(13)9-5-4-8-10-6-2-1-3-7-10/h1-3,6-7H,4-5,8-9H2,(H,12,13) BYHDDXPKOZIZRV-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Fatty Acyls (CHEMONTID:0003909) Fatty acids and conjugates (CHEMONTID:0000262) Medium-chain fatty acids (CHEMONTID:0003086) NA (NA) +0403_00549 C16H29N3O6S 4.462 CCCCCCSCC(C(=O)NCC(=O)O)NC(=O)CCC(C(=O)O)N InChI=1S/C16H29N3O6S/c1-2-3-4-5-8-26-10-12(15(23)18-9-14(21)22)19-13(20)7-6-11(17)16(24)25/h11-12H,2-10,17H2,1H3,(H,18,23)(H,19,20)(H,21,22)(H,24,25) HXJDWCWJDCOHDG-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Peptides (CHEMONTID:0000348) Oligopeptides (CHEMONTID:0004831) +0403_00550 C9H11NO2 4.514 CCOC(=O)C1=CC=C(C=C1)N InChI=1S/C9H11NO2/c1-2-12-9(11)7-3-5-8(10)6-4-7/h3-6H,2,10H2,1H3 BLFLLBZGZJTVJG-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Benzoic acids and derivatives (CHEMONTID:0000176) Benzoic acid esters (CHEMONTID:0001350) NA (NA) +0403_00551 C18H28N2O4 4.607 CCCC(=O)NC1=CC(=C(C=C1)OCC(CNC(C)C)O)C(=O)C InChI=1S/C18H28N2O4/c1-5-6-18(23)20-14-7-8-17(16(9-14)13(4)21)24-11-15(22)10-19-12(2)3/h7-9,12,15,19,22H,5-6,10-11H2,1-4H3,(H,20,23) GOEMGAFJFRBGGG-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbonyl compounds (CHEMONTID:0001831) Ketones (CHEMONTID:0000118) Aryl ketones (CHEMONTID:0003670) +0403_00552 C24H29N5O3 4.612 CCCCC(=O)N(CC1=CC=C(C=C1)C2=CC=CC=C2C3=NNN=N3)C(C(C)C)C(=O)O InChI=1S/C24H29N5O3/c1-4-5-10-21(30)29(22(16(2)3)24(31)32)15-17-11-13-18(14-12-17)19-8-6-7-9-20(19)23-25-27-28-26-23/h6-9,11-14,16,22H,4-5,10,15H2,1-3H3,(H,31,32)(H,25,26,27,28) ACWBQPMHZXGDFX-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0403_00553 C8H15NOS2 4.651 C1CSSC1CCCCC(=O)N InChI=1S/C8H15NOS2/c9-8(10)4-2-1-3-7-5-6-11-12-7/h7H,1-6H2,(H2,9,10) FCCDDURTIIUXBY-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Dithiolanes (CHEMONTID:0000484) Lipoamides (CHEMONTID:0001154) NA (NA) NA (NA) +0403_00554 C16H14O3 4.653 CC(C1=CC(=CC=C1)C(=O)C2=CC=CC=C2)C(=O)O InChI=1S/C16H14O3/c1-11(16(18)19)13-8-5-9-14(10-13)15(17)12-6-3-2-4-7-12/h2-11H,1H3,(H,18,19) DKYWVDODHFEZIM-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Benzophenones (CHEMONTID:0000120) NA (NA) NA (NA) +0403_00555 C18H24O3 4.664 CC12CCC3C(C1CC(C2O)O)CCC4=C3C=CC(=C4)O InChI=1S/C18H24O3/c1-18-7-6-13-12-5-3-11(19)8-10(12)2-4-14(13)15(18)9-16(20)17(18)21/h3,5,8,13-17,19-21H,2,4,6-7,9H2,1H3 PROQIPRRNZUXQM-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Steroids and steroid derivatives (CHEMONTID:0000258) Estrane steroids (CHEMONTID:0001466) Estrogens and derivatives (CHEMONTID:0003570) NA (NA) +0403_00556 C8H16O2 4.685 [2H]C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C(=O)O InChI=1S/C8H16O2/c1-2-3-4-5-6-7-8(9)10/h2-7H2,1H3,(H,9,10)/i1D3,2D2,3D2,4D2,5D2,6D2,7D2 WWZKQHOCKIZLMA-PMELWRBQSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Fatty Acyls (CHEMONTID:0003909) Fatty acids and conjugates (CHEMONTID:0000262) Medium-chain fatty acids (CHEMONTID:0003086) NA (NA) +0403_00557 C10H19NO3 4.737 CCCCCCCC(=O)NCC(=O)O InChI=1S/C10H19NO3/c1-2-3-4-5-6-7-9(12)11-8-10(13)14/h2-8H2,1H3,(H,11,12)(H,13,14) SAVLIIGUQOSOEP-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0403_00558 C8H7N 4.768 C1=CC=C2C(=C1)C=CN2 InChI=1S/C8H7N/c1-2-4-8-7(3-1)5-6-9-8/h1-6,9H SIKJAQJRHWYJAI-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Indoles and derivatives (CHEMONTID:0000211) Indoles (CHEMONTID:0002497) NA (NA) NA (NA) +0403_00559 C10H13N5 4.773 CC(=CCNC1=NC=NC2=C1NC=N2)C InChI=1S/C10H13N5/c1-7(2)3-4-11-9-8-10(13-5-12-8)15-6-14-9/h3,5-6H,4H2,1-2H3,(H2,11,12,13,14,15) HYVABZIGRDEKCD-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Imidazopyrimidines (CHEMONTID:0001797) Purines and purine derivatives (CHEMONTID:0000245) 6-aminopurines (CHEMONTID:0002987) 6-alkylaminopurines (CHEMONTID:0003454) +0403_00560 C9H10N2 4.791 CC1=CC2=C(C=C1C)N=CN2 InChI=1S/C9H10N2/c1-6-3-8-9(4-7(6)2)11-5-10-8/h3-5H,1-2H3,(H,10,11) LJUQGASMPRMWIW-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Benzimidazoles (CHEMONTID:0000294) NA (NA) NA (NA) NA (NA) +0403_00561 C8H16O2 4.796 CCCCCCCC(=O)O InChI=1S/C8H16O2/c1-2-3-4-5-6-7-8(9)10/h2-7H2,1H3,(H,9,10) WWZKQHOCKIZLMA-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Fatty Acyls (CHEMONTID:0003909) Fatty acids and conjugates (CHEMONTID:0000262) Medium-chain fatty acids (CHEMONTID:0003086) NA (NA) +0403_00562 C13H16N2O2 4.854 CCOC(=O)C(CC1=CNC2=CC=CC=C21)N InChI=1S/C13H16N2O2/c1-2-17-13(16)11(14)7-9-8-15-12-6-4-3-5-10(9)12/h3-6,8,11,15H,2,7,14H2,1H3 DABYEOZXRSTEGL-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0403_00563 C12H24O3 4.874 C(CCCCCC(=O)O)CCCCCO InChI=1S/C12H24O3/c13-11-9-7-5-3-1-2-4-6-8-10-12(14)15/h13H,1-11H2,(H,14,15) ZDHCZVWCTKTBRY-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Hydroxy acids and derivatives (CHEMONTID:0000472) Medium-chain hydroxy acids and derivatives (CHEMONTID:0000299) NA (NA) NA (NA) +0403_00564 C11H11NO2 4.883 COC(=O)CC1=CNC2=CC=CC=C21 InChI=1S/C11H11NO2/c1-14-11(13)6-8-7-12-10-5-3-2-4-9(8)10/h2-5,7,12H,6H2,1H3 KTHADMDGDNYQRX-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Indoles and derivatives (CHEMONTID:0000211) Indolyl carboxylic acids and derivatives (CHEMONTID:0001290) Indole-3-acetic acid derivatives (CHEMONTID:0001252) NA (NA) +0403_00565 C21H28O5 4.903 CC12CCC(=O)C=C1CCC3C2C(=O)CC4(C3CCC4(C(=O)CO)O)C InChI=1S/C21H28O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h9,14-15,18,22,26H,3-8,10-11H2,1-2H3 MFYSYFVPBJMHGN-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Steroids and steroid derivatives (CHEMONTID:0000258) Hydroxysteroids (CHEMONTID:0001295) 21-hydroxysteroids (CHEMONTID:0003095) NA (NA) +0403_00566 C16H12O4 4.905 COC1=CC=C(C=C1)C2=COC3=C(C2=O)C=CC(=C3)O InChI=1S/C16H12O4/c1-19-12-5-2-10(3-6-12)14-9-20-15-8-11(17)4-7-13(15)16(14)18/h2-9,17H,1H3 HKQYGTCOTHHOMP-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Isoflavonoids (CHEMONTID:0002506) O-methylated isoflavonoids (CHEMONTID:0002586) 4'-O-methylated isoflavonoids (CHEMONTID:0002606) 4'-O-methylisoflavones (CHEMONTID:0002687) +0403_00567 C15H29NO4 4.953 CCCCCCCC(=O)OC(CC(=O)[O-])C[N+](C)(C)C InChI=1S/C15H29NO4/c1-5-6-7-8-9-10-15(19)20-13(11-14(17)18)12-16(2,3)4/h13H,5-12H2,1-4H3 CXTATJFJDMJMIY-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Fatty Acyls (CHEMONTID:0003909) Fatty acid esters (CHEMONTID:0000324) Acyl carnitines (CHEMONTID:0001095) NA (NA) +0403_00568 C24H40O5 4.999 CC(CCC(=O)O)C1CCC2C1(C(CC3C2C(CC4C3(CCC(C4)O)C)O)O)C InChI=1S/C24H40O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-20,22,25-27H,4-12H2,1-3H3,(H,28,29) BHQCQFFYRZLCQQ-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Steroids and steroid derivatives (CHEMONTID:0000258) Bile acids, alcohols and derivatives (CHEMONTID:0001445) Hydroxy bile acids, alcohols and derivatives (CHEMONTID:0002194) Trihydroxy bile acids, alcohols and derivatives (CHEMONTID:0001104) +0403_00569 C21H30O5 5.074 CC12CCC(=O)C=C1CCC3C2C(CC4(C3CCC4(C(=O)CO)O)C)O InChI=1S/C21H30O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h9,14-16,18,22,24,26H,3-8,10-11H2,1-2H3 JYGXADMDTFJGBT-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Steroids and steroid derivatives (CHEMONTID:0000258) Hydroxysteroids (CHEMONTID:0001295) 21-hydroxysteroids (CHEMONTID:0003095) NA (NA) +0403_00570 C16H13NO3S 5.164 C1=CC=C(C=C1)NC2=CC=CC3=C2C(=CC=C3)S(=O)(=O)O InChI=1S/C16H13NO3S/c18-21(19,20)15-11-5-7-12-6-4-10-14(16(12)15)17-13-8-2-1-3-9-13/h1-11,17H,(H,18,19,20) FWEOQOXTVHGIFQ-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Naphthalenes (CHEMONTID:0000023) Naphthalene sulfonic acids and derivatives (CHEMONTID:0003597) Naphthalene sulfonates (CHEMONTID:0003310) 1-naphthalene sulfonates (CHEMONTID:0003600) +0403_00571 C10H12O3 5.222 CCCOC(=O)C1=CC=C(C=C1)O InChI=1S/C10H12O3/c1-2-7-13-10(12)8-3-5-9(11)6-4-8/h3-6,11H,2,7H2,1H3 QELSKZZBTMNZEB-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Benzoic acids and derivatives (CHEMONTID:0000176) Benzoic acid esters (CHEMONTID:0001350) p-Hydroxybenzoic acid esters (CHEMONTID:0004701) +0403_00572 C12H13NO2 5.236 CCOC(=O)CC1=CNC2=CC=CC=C21 InChI=1S/C12H13NO2/c1-2-15-12(14)7-9-8-13-11-6-4-3-5-10(9)11/h3-6,8,13H,2,7H2,1H3 HUDBDWIQSIGUDI-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Indoles and derivatives (CHEMONTID:0000211) Indolyl carboxylic acids and derivatives (CHEMONTID:0001290) Indole-3-acetic acid derivatives (CHEMONTID:0001252) NA (NA) +0403_00573 C16H28N2O4 5.247 CCC(CC)OC1C=C(CC(C1NC(=O)C)N)C(=O)OCC InChI=1S/C16H28N2O4/c1-5-12(6-2)22-14-9-11(16(20)21-7-3)8-13(17)15(14)18-10(4)19/h9,12-15H,5-8,17H2,1-4H3,(H,18,19) VSZGPKBBMSAYNT-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Gamma amino acids and derivatives (CHEMONTID:0001880) +0403_00574 C26H45NO6S 5.286 CC(CCC(=O)NCCS(=O)(=O)O)C1CCC2C1(CCC3C2C(CC4C3(CCC(C4)O)C)O)C InChI=1S/C26H45NO6S/c1-16(4-7-23(30)27-12-13-34(31,32)33)19-5-6-20-24-21(9-11-26(19,20)3)25(2)10-8-18(28)14-17(25)15-22(24)29/h16-22,24,28-29H,4-15H2,1-3H3,(H,27,30)(H,31,32,33) BHTRKEVKTKCXOH-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Steroids and steroid derivatives (CHEMONTID:0000258) Bile acids, alcohols and derivatives (CHEMONTID:0001445) Taurinated bile acids and derivatives (CHEMONTID:0001159) NA (NA) +0403_00575 C21H30O4 5.295 CC12CCC(=O)C=C1CCC3C2C(CC4(C3CCC4C(=O)CO)C)O InChI=1S/C21H30O4/c1-20-8-7-13(23)9-12(20)3-4-14-15-5-6-16(18(25)11-22)21(15,2)10-17(24)19(14)20/h9,14-17,19,22,24H,3-8,10-11H2,1-2H3 OMFXVFTZEKFJBZ-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Steroids and steroid derivatives (CHEMONTID:0000258) Hydroxysteroids (CHEMONTID:0001295) 21-hydroxysteroids (CHEMONTID:0003095) NA (NA) +0403_00576 C10H14O 5.296 CC1=CCC(CC1=O)C(=C)C InChI=1S/C10H14O/c1-7(2)9-5-4-8(3)10(11)6-9/h4,9H,1,5-6H2,2-3H3 ULDHMXUKGWMISQ-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Prenol lipids (CHEMONTID:0000259) Monoterpenoids (CHEMONTID:0001549) Menthane monoterpenoids (CHEMONTID:0001401) NA (NA) +0403_00577 C13H18O2 5.297 CC(C)CC1=CC=C(C=C1)C(C)C(=O)O InChI=1S/C13H18O2/c1-9(2)8-11-4-6-12(7-5-11)10(3)13(14)15/h4-7,9-10H,8H2,1-3H3,(H,14,15) HEFNNWSXXWATRW-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Phenylpropanoic acids (CHEMONTID:0002551) NA (NA) NA (NA) NA (NA) +0403_00578 C23H32O6 5.307 CC(=O)OCC(=O)C1(CCC2C1(CC(C3C2CCC4=CC(=O)CCC34C)O)C)O InChI=1S/C23H32O6/c1-13(24)29-12-19(27)23(28)9-7-17-16-5-4-14-10-15(25)6-8-21(14,2)20(16)18(26)11-22(17,23)3/h10,16-18,20,26,28H,4-9,11-12H2,1-3H3 ALEXXDVDDISNDU-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Steroids and steroid derivatives (CHEMONTID:0000258) Pregnane steroids (CHEMONTID:0003569) Gluco/mineralocorticoids, progestogins and derivatives (CHEMONTID:0001468) NA (NA) +0403_00579 C25H28N6O 5.309 CCCCC1=NC2(CCCC2)C(=O)N1CC3=CC=C(C=C3)C4=CC=CC=C4C5=NNN=N5 InChI=1S/C25H28N6O/c1-2-3-10-22-26-25(15-6-7-16-25)24(32)31(22)17-18-11-13-19(14-12-18)20-8-4-5-9-21(20)23-27-29-30-28-23/h4-5,8-9,11-14H,2-3,6-7,10,15-17H2,1H3,(H,27,28,29,30) YOSHYTLCDANDAN-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Biphenyls and derivatives (CHEMONTID:0000041) NA (NA) NA (NA) +0403_00580 C21H30O4 5.317 CC12CCC(=O)C=C1CCC3C2CCC4(C3CCC4(C(=O)CO)O)C InChI=1S/C21H30O4/c1-19-8-5-14(23)11-13(19)3-4-15-16(19)6-9-20(2)17(15)7-10-21(20,25)18(24)12-22/h11,15-17,22,25H,3-10,12H2,1-2H3 WHBHBVVOGNECLV-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Steroids and steroid derivatives (CHEMONTID:0000258) Hydroxysteroids (CHEMONTID:0001295) 21-hydroxysteroids (CHEMONTID:0003095) NA (NA) +0403_00581 C10H20O2 5.349 CCCCC(CC)CCC(=O)O InChI=1S/C10H20O2/c1-3-5-6-9(4-2)7-8-10(11)12/h9H,3-8H2,1-2H3,(H,11,12) PWKJMPFEQOHBAC-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Fatty Acyls (CHEMONTID:0003909) Fatty acids and conjugates (CHEMONTID:0000262) Medium-chain fatty acids (CHEMONTID:0003086) NA (NA) +0403_00582 C10H12O2 5.355 CC=CC1=CC(=C(C=C1)O)OC InChI=1S/C10H12O2/c1-3-4-8-5-6-9(11)10(7-8)12-2/h3-7,11H,1-2H3 BJIOGJUNALELMI-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Phenols (CHEMONTID:0000134) Methoxyphenols (CHEMONTID:0000190) NA (NA) NA (NA) +0403_00583 C10H20O2 5.389 [2H]C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C(=O)O InChI=1S/C10H20O2/c1-2-3-4-5-6-7-8-9-10(11)12/h2-9H2,1H3,(H,11,12)/i1D3,2D2,3D2,4D2,5D2,6D2,7D2,8D2,9D2 GHVNFZFCNZKVNT-KIJKOTCYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Fatty Acyls (CHEMONTID:0003909) Fatty acids and conjugates (CHEMONTID:0000262) Medium-chain fatty acids (CHEMONTID:0003086) NA (NA) +0403_00584 C10H20O2 5.395 CCCCCCCCCC(=O)O InChI=1S/C10H20O2/c1-2-3-4-5-6-7-8-9-10(11)12/h2-9H2,1H3,(H,11,12) GHVNFZFCNZKVNT-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Fatty Acyls (CHEMONTID:0003909) Fatty acids and conjugates (CHEMONTID:0000262) Medium-chain fatty acids (CHEMONTID:0003086) NA (NA) diff --git a/processed_data/0403/0403_rtdata_isomeric_success.tsv b/processed_data/0403/0403_rtdata_isomeric_success.tsv new file mode 100644 index 000000000..bd301690d --- /dev/null +++ b/processed_data/0403/0403_rtdata_isomeric_success.tsv @@ -0,0 +1,585 @@ +id name formula rt smiles.std inchi.std inchikey.std classyfire.kingdom classyfire.superclass classyfire.class classyfire.subclass classyfire.level5 classyfire.level6 comment +0403_00001 C6H18O24P6 0.653 C1(C(C(C(C(C1OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O InChI=1S/C6H18O24P6/c7-31(8,9)25-1-2(26-32(10,11)12)4(28-34(16,17)18)6(30-36(22,23)24)5(29-35(19,20)21)3(1)27-33(13,14)15/h1-6H,(H2,7,8,9)(H2,10,11,12)(H2,13,14,15)(H2,16,17,18)(H2,19,20,21)(H2,22,23,24) IMQLKJBTEOYOSI-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Alcohols and polyols (CHEMONTID:0000129) Cyclic alcohols and derivatives (CHEMONTID:0001292) Cyclitols and derivatives (CHEMONTID:0002509) +0403_00002 C6H14O12P2 0.688 C([C@@H]1[C@H]([C@@H](C(O1)(COP(=O)(O)O)O)O)O)OP(=O)(O)O InChI=1S/C6H14O12P2/c7-4-3(1-16-19(10,11)12)18-6(9,5(4)8)2-17-20(13,14)15/h3-5,7-9H,1-2H2,(H2,10,11,12)(H2,13,14,15)/t3-,4-,5+,6?/m1/s1 RNBGYGVWRKECFJ-VRPWFDPXSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbohydrates and carbohydrate conjugates (CHEMONTID:0000011) Monosaccharides (CHEMONTID:0001540) Hexoses (CHEMONTID:0001498) +0403_00003 C6H8O6 0.692 C(C(CC(=O)O)C(=O)O)C(=O)O InChI=1S/C6H8O6/c7-4(8)1-3(6(11)12)2-5(9)10/h3H,1-2H2,(H,7,8)(H,9,10)(H,11,12) KQTIIICEAUMSDG-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Tricarboxylic acids and derivatives (CHEMONTID:0001986) NA (NA) NA (NA) +0403_00004 C6H8O7 0.702 C(C(=O)O)C(CC(=O)O)(C(=O)O)O InChI=1S/C6H8O7/c7-3(8)1-6(13,5(11)12)2-4(9)10/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12) KRKNYBCHXYNGOX-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Tricarboxylic acids and derivatives (CHEMONTID:0001986) NA (NA) NA (NA) +0403_00005 C6H8O7 0.702 C(C(C(C(=O)O)O)C(=O)O)C(=O)O InChI=1S/C6H8O7/c7-3(8)1-2(5(10)11)4(9)6(12)13/h2,4,9H,1H2,(H,7,8)(H,10,11)(H,12,13) ODBLHEXUDAPZAU-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Tricarboxylic acids and derivatives (CHEMONTID:0001986) NA (NA) NA (NA) +0403_00006 C6H6O6 0.702 C(/C(=C\C(=O)O)/C(=O)O)C(=O)O InChI=1S/C6H6O6/c7-4(8)1-3(6(11)12)2-5(9)10/h1H,2H2,(H,7,8)(H,9,10)(H,11,12)/b3-1+ GTZCVFVGUGFEME-HNQUOIGGSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Tricarboxylic acids and derivatives (CHEMONTID:0001986) NA (NA) NA (NA) +0403_00007 C6H6O6 0.702 C(/C(=C/C(=O)O)/C(=O)O)C(=O)O InChI=1S/C6H6O6/c7-4(8)1-3(6(11)12)2-5(9)10/h1H,2H2,(H,7,8)(H,9,10)(H,11,12)/b3-1- GTZCVFVGUGFEME-IWQZZHSRSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Tricarboxylic acids and derivatives (CHEMONTID:0001986) NA (NA) NA (NA) +0403_00008 C21H28N6O18P3 0.703 C1=CC(=C[N+](=C1)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)OC[C@@H]3[C@H]([C@H]([C@@H](O3)N4C=NC5=C(N=CN=C54)N)OP(=O)(O)O)O)O)O)C(=O)O InChI=1S/C21H27N6O18P3/c22-17-12-18(24-7-23-17)27(8-25-12)20-16(44-46(33,34)35)14(29)11(43-20)6-41-48(38,39)45-47(36,37)40-5-10-13(28)15(30)19(42-10)26-3-1-2-9(4-26)21(31)32/h1-4,7-8,10-11,13-16,19-20,28-30H,5-6H2,(H6-,22,23,24,31,32,33,34,35,36,37,38,39)/p+1/t10-,11-,13-,14-,15-,16-,19-,20-/m1/s1 QOTXBMGJKFVZRD-HISDBWNOSA-O Organic compounds (CHEMONTID:0000000) Nucleosides, nucleotides, and analogues (CHEMONTID:0000289) (5'->5')-dinucleotides (CHEMONTID:0003468) NA (NA) NA (NA) NA (NA) +0403_00009 C6H13O10P 0.706 C([C@H]([C@H]([C@@H]([C@H](C(=O)O)O)O)O)O)OP(=O)(O)O InChI=1S/C6H13O10P/c7-2(1-16-17(13,14)15)3(8)4(9)5(10)6(11)12/h2-5,7-10H,1H2,(H,11,12)(H2,13,14,15)/t2-,3-,4+,5-/m1/s1 BIRSGZKFKXLSJQ-SQOUGZDYSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbohydrates and carbohydrate conjugates (CHEMONTID:0000011) Monosaccharides (CHEMONTID:0001540) Monosaccharide phosphates (CHEMONTID:0001541) +0403_00010 C9H15N3O11P2 0.709 C1=CN(C(=O)N=C1N)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)O)O)O InChI=1S/C9H15N3O11P2/c10-5-1-2-12(9(15)11-5)8-7(14)6(13)4(22-8)3-21-25(19,20)23-24(16,17)18/h1-2,4,6-8,13-14H,3H2,(H,19,20)(H2,10,11,15)(H2,16,17,18)/t4-,6-,7-,8-/m1/s1 ZWIADYZPOWUWEW-XVFCMESISA-N Organic compounds (CHEMONTID:0000000) Nucleosides, nucleotides, and analogues (CHEMONTID:0000289) Pyrimidine nucleotides (CHEMONTID:0001509) Pyrimidine ribonucleotides (CHEMONTID:0002147) Pyrimidine ribonucleoside diphosphates (CHEMONTID:0001621) NA (NA) +0403_00011 C9H16N3O14P3 0.709 C1=CN(C(=O)N=C1N)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O InChI=1S/C9H16N3O14P3/c10-5-1-2-12(9(15)11-5)8-7(14)6(13)4(24-8)3-23-28(19,20)26-29(21,22)25-27(16,17)18/h1-2,4,6-8,13-14H,3H2,(H,19,20)(H,21,22)(H2,10,11,15)(H2,16,17,18)/t4-,6-,7-,8-/m1/s1 PCDQPRRSZKQHHS-XVFCMESISA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbohydrates and carbohydrate conjugates (CHEMONTID:0000011) Monosaccharides (CHEMONTID:0001540) Pentoses (CHEMONTID:0001497) +0403_00012 C3H7O7P 0.71 C(C(C(=O)O)OP(=O)(O)O)O InChI=1S/C3H7O7P/c4-1-2(3(5)6)10-11(7,8)9/h2,4H,1H2,(H,5,6)(H2,7,8,9) GXIURPTVHJPJLF-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbohydrates and carbohydrate conjugates (CHEMONTID:0000011) Sugar acids and derivatives (CHEMONTID:0000215) NA (NA) +0403_00013 C3H5O6P 0.711 C=C(C(=O)O)OP(=O)(O)O InChI=1S/C3H5O6P/c1-2(3(4)5)9-10(6,7)8/h1H2,(H,4,5)(H2,6,7,8) DTBNBXWJWCWCIK-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Organic phosphoric acids and derivatives (CHEMONTID:0000402) Phosphate esters (CHEMONTID:0000408) NA (NA) NA (NA) +0403_00014 C3H7O7P 0.712 C(C(C(=O)O)O)OP(=O)(O)O InChI=1S/C3H7O7P/c4-2(3(5)6)1-10-11(7,8)9/h2,4H,1H2,(H,5,6)(H2,7,8,9) OSJPPGNTCRNQQC-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbohydrates and carbohydrate conjugates (CHEMONTID:0000011) Sugar acids and derivatives (CHEMONTID:0000215) NA (NA) +0403_00015 C10H13N4O9P 0.713 C1=NC2=C(N1[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O)NC(=O)NC2=O InChI=1S/C10H13N4O9P/c15-5-3(1-22-24(19,20)21)23-9(6(5)16)14-2-11-4-7(14)12-10(18)13-8(4)17/h2-3,5-6,9,15-16H,1H2,(H2,19,20,21)(H2,12,13,17,18)/t3-,5-,6-,9-/m1/s1 DCTLYFZHFGENCW-UUOKFMHZSA-N Organic compounds (CHEMONTID:0000000) Nucleosides, nucleotides, and analogues (CHEMONTID:0000289) Purine nucleotides (CHEMONTID:0001506) Purine ribonucleotides (CHEMONTID:0001544) Purine ribonucleoside monophosphates (CHEMONTID:0001617) NA (NA) +0403_00016 C5H12O11P2 0.713 C([C@H]([C@H](C(=O)COP(=O)(O)O)O)O)OP(=O)(O)O InChI=1S/C5H12O11P2/c6-3(1-15-17(9,10)11)5(8)4(7)2-16-18(12,13)14/h3,5-6,8H,1-2H2,(H2,9,10,11)(H2,12,13,14)/t3-,5-/m1/s1 YAHZABJORDUQGO-NQXXGFSBSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbohydrates and carbohydrate conjugates (CHEMONTID:0000011) Monosaccharides (CHEMONTID:0001540) Pentoses (CHEMONTID:0001497) +0403_00017 C9H15N2O15P3 0.716 C1=CN(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O InChI=1S/C9H15N2O15P3/c12-5-1-2-11(9(15)10-5)8-7(14)6(13)4(24-8)3-23-28(19,20)26-29(21,22)25-27(16,17)18/h1-2,4,6-8,13-14H,3H2,(H,19,20)(H,21,22)(H,10,12,15)(H2,16,17,18)/t4-,6-,7-,8-/m1/s1 PGAVKCOVUIYSFO-XVFCMESISA-N Organic compounds (CHEMONTID:0000000) Nucleosides, nucleotides, and analogues (CHEMONTID:0000289) Pyrimidine nucleotides (CHEMONTID:0001509) Pyrimidine ribonucleotides (CHEMONTID:0002147) Pyrimidine ribonucleoside triphosphates (CHEMONTID:0001622) NA (NA) +0403_00018 C10H15N5O10P2 0.72 C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)OP(=O)(O)O)O)N InChI=1S/C10H15N5O10P2/c11-8-5-9(13-2-12-8)15(3-14-5)10-6(16)7(25-27(20,21)22)4(24-10)1-23-26(17,18)19/h2-4,6-7,10,16H,1H2,(H2,11,12,13)(H2,17,18,19)(H2,20,21,22)/t4-,6-,7-,10-/m1/s1 WHTCPDAXWFLDIH-KQYNXXCUSA-N Organic compounds (CHEMONTID:0000000) Nucleosides, nucleotides, and analogues (CHEMONTID:0000289) Purine nucleotides (CHEMONTID:0001506) Purine ribonucleotides (CHEMONTID:0001544) Purine ribonucleoside bisphosphates (CHEMONTID:0000026) Purine ribonucleoside 3',5'-bisphosphates (CHEMONTID:0002209) +0403_00019 C4H6O5 0.722 C(C(C(=O)O)O)C(=O)O InChI=1S/C4H6O5/c5-2(4(8)9)1-3(6)7/h2,5H,1H2,(H,6,7)(H,8,9) BJEPYKJPYRNKOW-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Hydroxy acids and derivatives (CHEMONTID:0000472) Beta hydroxy acids and derivatives (CHEMONTID:0001713) NA (NA) NA (NA) +0403_00020 C4H6O5 0.722 C([C@H](C(=O)O)O)C(=O)O InChI=1S/C4H6O5/c5-2(4(8)9)1-3(6)7/h2,5H,1H2,(H,6,7)(H,8,9)/t2-/m1/s1 BJEPYKJPYRNKOW-UWTATZPHSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Hydroxy acids and derivatives (CHEMONTID:0000472) Beta hydroxy acids and derivatives (CHEMONTID:0001713) NA (NA) NA (NA) +0403_00021 C4H6O5 0.722 C([C@@H](C(=O)O)O)C(=O)O InChI=1S/C4H6O5/c5-2(4(8)9)1-3(6)7/h2,5H,1H2,(H,6,7)(H,8,9)/t2-/m0/s1 BJEPYKJPYRNKOW-REOHCLBHSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Hydroxy acids and derivatives (CHEMONTID:0000472) Beta hydroxy acids and derivatives (CHEMONTID:0001713) NA (NA) NA (NA) +0403_00022 C15H22N2O18P2 0.726 C1=CN(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)C(=O)O)O)O)O)O)O InChI=1S/C15H22N2O18P2/c18-5-1-2-17(15(26)16-5)12-9(22)6(19)4(32-12)3-31-36(27,28)35-37(29,30)34-14-10(23)7(20)8(21)11(33-14)13(24)25/h1-2,4,6-12,14,19-23H,3H2,(H,24,25)(H,27,28)(H,29,30)(H,16,18,26)/t4-,6-,7+,8+,9-,10-,11+,12-,14-/m1/s1 HDYANYHVCAPMJV-LXQIFKJMSA-N Organic compounds (CHEMONTID:0000000) Nucleosides, nucleotides, and analogues (CHEMONTID:0000289) Pyrimidine nucleotides (CHEMONTID:0001509) Pyrimidine nucleotide sugars (CHEMONTID:0001296) NA (NA) NA (NA) +0403_00023 C3H8NO6P 0.727 C(C(C(=O)O)N)OP(=O)(O)O InChI=1S/C3H8NO6P/c4-2(3(5)6)1-10-11(7,8)9/h2H,1,4H2,(H,5,6)(H2,7,8,9) BZQFBWGGLXLEPQ-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0403_00024 C3H8NO6P 0.727 C([C@@H](C(=O)O)N)OP(=O)(O)O InChI=1S/C3H8NO6P/c4-2(3(5)6)1-10-11(7,8)9/h2H,1,4H2,(H,5,6)(H2,7,8,9)/t2-/m0/s1 BZQFBWGGLXLEPQ-REOHCLBHSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0403_00025 C6H13O9P 0.727 C([C@H]([C@H]([C@@H](C(=O)CO)O)O)O)OP(=O)(O)O InChI=1S/C6H13O9P/c7-1-3(8)5(10)6(11)4(9)2-15-16(12,13)14/h4-7,9-11H,1-2H2,(H2,12,13,14)/t4-,5-,6-/m1/s1 GSXOAOHZAIYLCY-HSUXUTPPSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbohydrates and carbohydrate conjugates (CHEMONTID:0000011) Monosaccharides (CHEMONTID:0001540) Hexoses (CHEMONTID:0001498) +0403_00026 C6H13O9P 0.727 C([C@H]([C@H]([C@@H]([C@H](C=O)O)O)O)O)OP(=O)(O)O InChI=1S/C6H13O9P/c7-1-3(8)5(10)6(11)4(9)2-15-16(12,13)14/h1,3-6,8-11H,2H2,(H2,12,13,14)/t3-,4+,5+,6+/m0/s1 VFRROHXSMXFLSN-SLPGGIOYSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbohydrates and carbohydrate conjugates (CHEMONTID:0000011) Monosaccharides (CHEMONTID:0001540) Monosaccharide phosphates (CHEMONTID:0001541) +0403_00027 C5H8O5 0.728 CC(CC(=O)O)(C(=O)O)O InChI=1S/C5H8O5/c1-5(10,4(8)9)2-3(6)7/h10H,2H2,1H3,(H,6,7)(H,8,9) XFTRTWQBIOMVPK-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Fatty Acyls (CHEMONTID:0003909) Fatty acids and conjugates (CHEMONTID:0000262) Hydroxy fatty acids (CHEMONTID:0000341) NA (NA) +0403_00028 C5H8O5 0.728 C(C(CC(=O)O)O)C(=O)O InChI=1S/C5H8O5/c6-3(1-4(7)8)2-5(9)10/h3,6H,1-2H2,(H,7,8)(H,9,10) ZQHYXNSQOIDNTL-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Hydroxy acids and derivatives (CHEMONTID:0000472) Beta hydroxy acids and derivatives (CHEMONTID:0001713) NA (NA) NA (NA) +0403_00029 C5H11O8P 0.728 C([C@@H]1[C@H]([C@H](C(O1)O)O)O)OP(=O)(O)O InChI=1S/C5H11O8P/c6-3-2(1-12-14(9,10)11)13-5(8)4(3)7/h2-8H,1H2,(H2,9,10,11)/t2-,3-,4-,5?/m1/s1 KTVPXOYAKDPRHY-SOOFDHNKSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbohydrates and carbohydrate conjugates (CHEMONTID:0000011) Monosaccharides (CHEMONTID:0001540) Pentoses (CHEMONTID:0001497) +0403_00030 C5H8O5 0.728 C(CC(=O)O)[C@@H](C(=O)O)O InChI=1S/C5H8O5/c6-3(5(9)10)1-2-4(7)8/h3,6H,1-2H2,(H,7,8)(H,9,10)/t3-/m0/s1 HWXBTNAVRSUOJR-VKHMYHEASA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Hydroxy acids and derivatives (CHEMONTID:0000472) Short-chain hydroxy acids and derivatives (CHEMONTID:0000266) NA (NA) NA (NA) +0403_00031 C9H14N2O12P2 0.73 C1=CN(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)O)O)O InChI=1S/C9H14N2O12P2/c12-5-1-2-11(9(15)10-5)8-7(14)6(13)4(22-8)3-21-25(19,20)23-24(16,17)18/h1-2,4,6-8,13-14H,3H2,(H,19,20)(H,10,12,15)(H2,16,17,18)/t4-,6-,7-,8-/m1/s1 XCCTYIAWTASOJW-XVFCMESISA-N Organic compounds (CHEMONTID:0000000) Nucleosides, nucleotides, and analogues (CHEMONTID:0000289) Pyrimidine nucleotides (CHEMONTID:0001509) Pyrimidine ribonucleotides (CHEMONTID:0002147) Pyrimidine ribonucleoside diphosphates (CHEMONTID:0001621) NA (NA) +0403_00032 C6H10O8 0.73 [C@H]([C@@H]([C@@H](C(=O)O)O)O)([C@H](C(=O)O)O)O InChI=1S/C6H10O8/c7-1(3(9)5(11)12)2(8)4(10)6(13)14/h1-4,7-10H,(H,11,12)(H,13,14)/t1-,2-,3-,4+/m0/s1 DSLZVSRJTYRBFB-LLEIAEIESA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbohydrates and carbohydrate conjugates (CHEMONTID:0000011) Sugar acids and derivatives (CHEMONTID:0000215) Glucuronic acid derivatives (CHEMONTID:0002094) +0403_00033 C6H10O8 0.73 [C@@H]([C@@H]([C@H](C(=O)O)O)O)([C@@H](C(=O)O)O)O InChI=1S/C6H10O8/c7-1(3(9)5(11)12)2(8)4(10)6(13)14/h1-4,7-10H,(H,11,12)(H,13,14)/t1-,2+,3+,4- DSLZVSRJTYRBFB-DUHBMQHGSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbohydrates and carbohydrate conjugates (CHEMONTID:0000011) Sugar acids and derivatives (CHEMONTID:0000215) Glucuronic acid derivatives (CHEMONTID:0002094) +0403_00034 C5H6O5 0.731 C(CC(=O)O)C(=O)C(=O)O InChI=1S/C5H6O5/c6-3(5(9)10)1-2-4(7)8/h1-2H2,(H,7,8)(H,9,10) KPGXRSRHYNQIFN-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Keto acids and derivatives (CHEMONTID:0000389) Gamma-keto acids and derivatives (CHEMONTID:0001115) NA (NA) NA (NA) +0403_00035 C4H6O4 0.731 CC(C(=O)O)C(=O)O InChI=1S/C4H6O4/c1-2(3(5)6)4(7)8/h2H,1H3,(H,5,6)(H,7,8) ZIYVHBGGAOATLY-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Dicarboxylic acids and derivatives (CHEMONTID:0000346) NA (NA) NA (NA) +0403_00036 C3H4O4 0.731 C(C(=O)O)C(=O)O InChI=1S/C3H4O4/c4-2(5)1-3(6)7/h1H2,(H,4,5)(H,6,7) OFOBLEOULBTSOW-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Dicarboxylic acids and derivatives (CHEMONTID:0000346) NA (NA) NA (NA) +0403_00037 C4H6O4 0.731 C(CC(=O)O)C(=O)O InChI=1S/C4H6O4/c5-3(6)1-2-4(7)8/h1-2H2,(H,5,6)(H,7,8) KDYFGRWQOYBRFD-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Dicarboxylic acids and derivatives (CHEMONTID:0000346) NA (NA) NA (NA) +0403_00038 C4H4O4 0.731 C(=C\C(=O)O)\C(=O)O InChI=1S/C4H4O4/c5-3(6)1-2-4(7)8/h1-2H,(H,5,6)(H,7,8)/b2-1- VZCYOOQTPOCHFL-UPHRSURJSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Dicarboxylic acids and derivatives (CHEMONTID:0000346) NA (NA) NA (NA) +0403_00039 C4H4O4 0.731 C(=C/C(=O)O)\C(=O)O InChI=1S/C4H4O4/c5-3(6)1-2-4(7)8/h1-2H,(H,5,6)(H,7,8)/b2-1+ VZCYOOQTPOCHFL-OWOJBTEDSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Dicarboxylic acids and derivatives (CHEMONTID:0000346) NA (NA) NA (NA) +0403_00040 C3H4O3 0.733 CC(=O)C(=O)O InChI=1S/C3H4O3/c1-2(4)3(5)6/h1H3,(H,5,6) LCTONWCANYUPML-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Keto acids and derivatives (CHEMONTID:0000389) Alpha-keto acids and derivatives (CHEMONTID:0001113) NA (NA) NA (NA) +0403_00041 C6H10O5 0.733 CC(CC(=O)O)(CC(=O)O)O InChI=1S/C6H10O5/c1-6(11,2-4(7)8)3-5(9)10/h11H,2-3H2,1H3,(H,7,8)(H,9,10) NPOAOTPXWNWTSH-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Fatty Acyls (CHEMONTID:0003909) Fatty acids and conjugates (CHEMONTID:0000262) Hydroxy fatty acids (CHEMONTID:0000341) NA (NA) +0403_00042 C6H9NO5 0.733 CC(=O)N[C@@H](CC(=O)O)C(=O)O InChI=1S/C6H9NO5/c1-3(8)7-4(6(11)12)2-5(9)10/h4H,2H2,1H3,(H,7,8)(H,9,10)(H,11,12)/t4-/m0/s1 OTCCIMWXFLJLIA-BYPYZUCNSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0403_00043 C6H10O5 0.733 C(CC(C(=O)O)O)CC(=O)O InChI=1S/C6H10O5/c7-4(6(10)11)2-1-3-5(8)9/h4,7H,1-3H2,(H,8,9)(H,10,11) OTTXIFWBPRRYOG-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Fatty Acyls (CHEMONTID:0003909) Fatty acids and conjugates (CHEMONTID:0000262) Medium-chain fatty acids (CHEMONTID:0003086) NA (NA) +0403_00044 C5H8O4 0.734 C(CC(=O)O)CC(=O)O InChI=1S/C5H8O4/c6-4(7)2-1-3-5(8)9/h1-3H2,(H,6,7)(H,8,9) JFCQEDHGNNZCLN-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Dicarboxylic acids and derivatives (CHEMONTID:0000346) NA (NA) NA (NA) +0403_00045 C5H8O4 0.734 CC(CC(=O)O)C(=O)O InChI=1S/C5H8O4/c1-3(5(8)9)2-4(6)7/h3H,2H2,1H3,(H,6,7)(H,8,9) WXUAQHNMJWJLTG-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Fatty Acyls (CHEMONTID:0003909) Fatty acids and conjugates (CHEMONTID:0000262) Branched fatty acids (CHEMONTID:0000338) Methyl-branched fatty acids (CHEMONTID:0003544) +0403_00046 C5H8O4 0.734 CCC(C(=O)O)C(=O)O InChI=1S/C5H8O4/c1-2-3(4(6)7)5(8)9/h3H,2H2,1H3,(H,6,7)(H,8,9) UKFXDFUAPNAMPJ-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Fatty Acyls (CHEMONTID:0003909) Fatty acids and conjugates (CHEMONTID:0000262) Branched fatty acids (CHEMONTID:0000338) NA (NA) +0403_00047 C9H15N2O14P3 0.734 C1[C@@H]([C@H](O[C@H]1N2C=CC(=O)NC2=O)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O InChI=1S/C9H15N2O14P3/c12-5-3-8(11-2-1-7(13)10-9(11)14)23-6(5)4-22-27(18,19)25-28(20,21)24-26(15,16)17/h1-2,5-6,8,12H,3-4H2,(H,18,19)(H,20,21)(H,10,13,14)(H2,15,16,17)/t5-,6+,8+/m0/s1 AHCYMLUZIRLXAA-SHYZEUOFSA-N Organic compounds (CHEMONTID:0000000) Nucleosides, nucleotides, and analogues (CHEMONTID:0000289) Pyrimidine nucleotides (CHEMONTID:0001509) Pyrimidine deoxyribonucleotides (CHEMONTID:0002148) Pyrimidine deoxyribonucleoside triphosphates (CHEMONTID:0002153) Pyrimidine 2'-deoxyribonucleoside triphosphates (CHEMONTID:0002162) +0403_00048 C3H2O5 0.736 C(=O)(C(=O)O)C(=O)O InChI=1S/C3H2O5/c4-1(2(5)6)3(7)8/h(H,5,6)(H,7,8) XEEVLJKYYUVTRC-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Dicarboxylic acids and derivatives (CHEMONTID:0000346) NA (NA) NA (NA) +0403_00049 C10H16N5O14P3 0.737 C1=NC2=C(N1[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O)N=C(NC2=O)N InChI=1S/C10H16N5O14P3/c11-10-13-7-4(8(18)14-10)12-2-15(7)9-6(17)5(16)3(27-9)1-26-31(22,23)29-32(24,25)28-30(19,20)21/h2-3,5-6,9,16-17H,1H2,(H,22,23)(H,24,25)(H2,19,20,21)(H3,11,13,14,18)/t3-,5-,6-,9-/m1/s1 XKMLYUALXHKNFT-UUOKFMHZSA-N Organic compounds (CHEMONTID:0000000) Nucleosides, nucleotides, and analogues (CHEMONTID:0000289) Purine nucleotides (CHEMONTID:0001506) Purine ribonucleotides (CHEMONTID:0001544) Purine ribonucleoside triphosphates (CHEMONTID:0001619) NA (NA) +0403_00050 C4H6O6 0.737 [C@H]([C@@H](C(=O)O)O)(C(=O)O)O InChI=1S/C4H6O6/c5-1(3(7)8)2(6)4(9)10/h1-2,5-6H,(H,7,8)(H,9,10)/t1-,2-/m0/s1 FEWJPZIEWOKRBE-LWMBPPNESA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbohydrates and carbohydrate conjugates (CHEMONTID:0000011) Sugar acids and derivatives (CHEMONTID:0000215) NA (NA) +0403_00051 C4H6O6 0.737 [C@@H]([C@H](C(=O)O)O)(C(=O)O)O InChI=1S/C4H6O6/c5-1(3(7)8)2(6)4(9)10/h1-2,5-6H,(H,7,8)(H,9,10)/t1-,2-/m1/s1 FEWJPZIEWOKRBE-JCYAYHJZSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbohydrates and carbohydrate conjugates (CHEMONTID:0000011) Sugar acids and derivatives (CHEMONTID:0000215) NA (NA) +0403_00052 C4H10N3O5P 0.737 CN(CC(=O)O)C(=NP(=O)(O)O)N InChI=1S/C4H10N3O5P/c1-7(2-3(8)9)4(5)6-13(10,11)12/h2H2,1H3,(H,8,9)(H4,5,6,10,11,12) DRBBFCLWYRJSJZ-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0403_00053 C3H9O6P 0.738 C(C(CO)OP(=O)(O)O)O InChI=1S/C3H9O6P/c4-1-3(2-5)9-10(6,7)8/h3-5H,1-2H2,(H2,6,7,8) DHCLVCXQIBBOPH-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Glycerophospholipids (CHEMONTID:0000256) Glycerophosphates (CHEMONTID:0002214) NA (NA) NA (NA) +0403_00054 C9H15N3O10P2 0.738 C1[C@@H]([C@H](O[C@H]1N2C=CC(=NC2=O)N)COP(=O)(O)OP(=O)(O)O)O InChI=1S/C9H15N3O10P2/c10-7-1-2-12(9(14)11-7)8-3-5(13)6(21-8)4-20-24(18,19)22-23(15,16)17/h1-2,5-6,8,13H,3-4H2,(H,18,19)(H2,10,11,14)(H2,15,16,17)/t5-,6+,8+/m0/s1 FTDHDKPUHBLBTL-SHYZEUOFSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organic oxoanionic compounds (CHEMONTID:0000463) Organic pyrophosphates (CHEMONTID:0001804) NA (NA) NA (NA) +0403_00055 C6H8O5 0.74 C(CC(=O)C(=O)O)CC(=O)O InChI=1S/C6H8O5/c7-4(6(10)11)2-1-3-5(8)9/h1-3H2,(H,8,9)(H,10,11) FGSBNBBHOZHUBO-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Keto acids and derivatives (CHEMONTID:0000389) Medium-chain keto acids and derivatives (CHEMONTID:0001415) NA (NA) NA (NA) +0403_00056 C6H10O4 0.74 C(CCC(=O)O)CC(=O)O InChI=1S/C6H10O4/c7-5(8)3-1-2-4-6(9)10/h1-4H2,(H,7,8)(H,9,10) WNLRTRBMVRJNCN-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Fatty Acyls (CHEMONTID:0003909) Fatty acids and conjugates (CHEMONTID:0000262) Medium-chain fatty acids (CHEMONTID:0003086) NA (NA) +0403_00057 C6H10O4 0.74 CC(CCC(=O)O)C(=O)O InChI=1S/C6H10O4/c1-4(6(9)10)2-3-5(7)8/h4H,2-3H2,1H3,(H,7,8)(H,9,10) AQYCMVICBNBXNA-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Fatty Acyls (CHEMONTID:0003909) Fatty acids and conjugates (CHEMONTID:0000262) Branched fatty acids (CHEMONTID:0000338) Methyl-branched fatty acids (CHEMONTID:0003544) +0403_00058 C6H10O4 0.74 CC(CC(=O)O)CC(=O)O InChI=1S/C6H10O4/c1-4(2-5(7)8)3-6(9)10/h4H,2-3H2,1H3,(H,7,8)(H,9,10) XJMMNTGIMDZPMU-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Fatty Acyls (CHEMONTID:0003909) Fatty acids and conjugates (CHEMONTID:0000262) Branched fatty acids (CHEMONTID:0000338) Methyl-branched fatty acids (CHEMONTID:0003544) +0403_00059 C6H10O4 0.74 COC(=O)CCCC(=O)O InChI=1S/C6H10O4/c1-10-6(9)4-2-3-5(7)8/h2-4H2,1H3,(H,7,8) IBMRTYCHDPMBFN-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Fatty Acyls (CHEMONTID:0003909) Fatty acid esters (CHEMONTID:0000324) Fatty acid methyl esters (CHEMONTID:0003417) NA (NA) +0403_00060 C3H4O3S 0.743 C(C(=O)C(=O)O)S InChI=1S/C3H4O3S/c4-2(1-7)3(5)6/h7H,1H2,(H,5,6) OJOLFAIGOXZBCI-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Keto acids and derivatives (CHEMONTID:0000389) Alpha-keto acids and derivatives (CHEMONTID:0001113) NA (NA) NA (NA) +0403_00061 C6H13O9P 0.744 C([C@@H]1[C@H]([C@@H]([C@@H](C(O1)O)O)O)O)OP(=O)(O)O InChI=1S/C6H13O9P/c7-3-2(1-14-16(11,12)13)15-6(10)5(9)4(3)8/h2-10H,1H2,(H2,11,12,13)/t2-,3-,4+,5+,6?/m1/s1 NBSCHQHZLSJFNQ-QTVWNMPRSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbohydrates and carbohydrate conjugates (CHEMONTID:0000011) Monosaccharides (CHEMONTID:0001540) Hexoses (CHEMONTID:0001498) +0403_00062 C6H13O9P 0.744 C([C@@H]1[C@@H]([C@@H]([C@H]([C@H](O1)OP(=O)(O)O)O)O)O)O InChI=1S/C6H13O9P/c7-1-2-3(8)4(9)5(10)6(14-2)15-16(11,12)13/h2-10H,1H2,(H2,11,12,13)/t2-,3+,4+,5-,6-/m1/s1 HXXFSFRBOHSIMQ-FPRJBGLDSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbohydrates and carbohydrate conjugates (CHEMONTID:0000011) Monosaccharides (CHEMONTID:0001540) Monosaccharide phosphates (CHEMONTID:0001541) +0403_00063 C2H5O5P 0.746 C(C(=O)O)P(=O)(O)O InChI=1S/C2H5O5P/c3-2(4)1-8(5,6)7/h1H2,(H,3,4)(H2,5,6,7) XUYJLQHKOGNDPB-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Organic phosphonic acids and derivatives (CHEMONTID:0000419) Organic phosphonic acids (CHEMONTID:0001302) NA (NA) NA (NA) +0403_00064 C10H14N4O11P2 0.747 C1=NC2=C(C(=O)N1)N=CN2[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)O)O)O InChI=1S/C10H14N4O11P2/c15-6-4(1-23-27(21,22)25-26(18,19)20)24-10(7(6)16)14-3-13-5-8(14)11-2-12-9(5)17/h2-4,6-7,10,15-16H,1H2,(H,21,22)(H,11,12,17)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1 JPXZQMKKFWMMGK-KQYNXXCUSA-N Organic compounds (CHEMONTID:0000000) Nucleosides, nucleotides, and analogues (CHEMONTID:0000289) Purine nucleotides (CHEMONTID:0001506) Purine ribonucleotides (CHEMONTID:0001544) Purine ribonucleoside diphosphates (CHEMONTID:0001618) NA (NA) +0403_00065 C3H7NO5S 0.747 C(C(C(=O)O)N)S(=O)(=O)O InChI=1S/C3H7NO5S/c4-2(3(5)6)1-10(7,8)9/h2H,1,4H2,(H,5,6)(H,7,8,9) XVOYSCVBGLVSOL-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0403_00066 C5H6O4 0.748 C=C(CC(=O)O)C(=O)O InChI=1S/C5H6O4/c1-3(5(8)9)2-4(6)7/h1-2H2,(H,6,7)(H,8,9) LVHBHZANLOWSRM-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Fatty Acyls (CHEMONTID:0003909) Fatty acids and conjugates (CHEMONTID:0000262) Branched fatty acids (CHEMONTID:0000338) NA (NA) +0403_00067 C5H6O4 0.748 C/C(=C/C(=O)O)/C(=O)O InChI=1S/C5H6O4/c1-3(5(8)9)2-4(6)7/h2H,1H3,(H,6,7)(H,8,9)/b3-2- HNEGQIOMVPPMNR-IHWYPQMZSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Fatty Acyls (CHEMONTID:0003909) Fatty acids and conjugates (CHEMONTID:0000262) Branched fatty acids (CHEMONTID:0000338) Methyl-branched fatty acids (CHEMONTID:0003544) +0403_00068 C10H15N5O11P2 0.751 C1=NC2=C(N1[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)O)O)O)N=C(NC2=O)N InChI=1S/C10H15N5O11P2/c11-10-13-7-4(8(18)14-10)12-2-15(7)9-6(17)5(16)3(25-9)1-24-28(22,23)26-27(19,20)21/h2-3,5-6,9,16-17H,1H2,(H,22,23)(H2,19,20,21)(H3,11,13,14,18)/t3-,5-,6-,9-/m1/s1 QGWNDRXFNXRZMB-UUOKFMHZSA-N Organic compounds (CHEMONTID:0000000) Nucleosides, nucleotides, and analogues (CHEMONTID:0000289) Purine nucleotides (CHEMONTID:0001506) Purine ribonucleotides (CHEMONTID:0001544) Purine ribonucleoside diphosphates (CHEMONTID:0001618) NA (NA) +0403_00069 C3H5NO4 0.753 C(C(=O)O)(C(=O)O)N InChI=1S/C3H5NO4/c4-1(2(5)6)3(7)8/h1H,4H2,(H,5,6)(H,7,8) JINBYESILADKFW-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0403_00070 C6H8O4 0.753 C/C(=C\C(=O)O)/CC(=O)O InChI=1S/C6H8O4/c1-4(2-5(7)8)3-6(9)10/h2H,3H2,1H3,(H,7,8)(H,9,10)/b4-2+ WKRBKYFIJPGYQC-DUXPYHPUSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Fatty Acyls (CHEMONTID:0003909) Fatty acids and conjugates (CHEMONTID:0000262) Branched fatty acids (CHEMONTID:0000338) Methyl-branched fatty acids (CHEMONTID:0003544) +0403_00071 C9H13N2O9P 0.754 C1=CN(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)O)O)O InChI=1S/C9H13N2O9P/c12-5-1-2-11(9(15)10-5)8-7(14)6(13)4(20-8)3-19-21(16,17)18/h1-2,4,6-8,13-14H,3H2,(H,10,12,15)(H2,16,17,18)/t4-,6-,7-,8-/m1/s1 DJJCXFVJDGTHFX-XVFCMESISA-N Organic compounds (CHEMONTID:0000000) Nucleosides, nucleotides, and analogues (CHEMONTID:0000289) Pyrimidine nucleotides (CHEMONTID:0001509) Pyrimidine ribonucleotides (CHEMONTID:0002147) Pyrimidine ribonucleoside monophosphates (CHEMONTID:0001620) NA (NA) +0403_00072 C10H15N4O14P3 0.754 C1=NC2=C(C(=O)N1)N=CN2[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O InChI=1S/C10H15N4O14P3/c15-6-4(1-25-30(21,22)28-31(23,24)27-29(18,19)20)26-10(7(6)16)14-3-13-5-8(14)11-2-12-9(5)17/h2-4,6-7,10,15-16H,1H2,(H,21,22)(H,23,24)(H,11,12,17)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1 HAEJPQIATWHALX-KQYNXXCUSA-N Organic compounds (CHEMONTID:0000000) Nucleosides, nucleotides, and analogues (CHEMONTID:0000289) Purine nucleotides (CHEMONTID:0001506) Purine ribonucleotides (CHEMONTID:0001544) Purine ribonucleoside triphosphates (CHEMONTID:0001619) NA (NA) +0403_00073 C7H11NO5 0.756 CC(=O)NC(CCC(=O)O)C(=O)O InChI=1S/C7H11NO5/c1-4(9)8-5(7(12)13)2-3-6(10)11/h5H,2-3H2,1H3,(H,8,9)(H,10,11)(H,12,13) RFMMMVDNIPUKGG-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0403_00074 C4H7NO4 0.757 C([C@@H](C(=O)O)N)C(=O)O InChI=1S/C4H7NO4/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H,6,7)(H,8,9)/t2-/m0/s1 CKLJMWTZIZZHCS-REOHCLBHSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0403_00075 C4H7NO4 0.757 C([C@H](C(=O)O)N)C(=O)O InChI=1S/C4H7NO4/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H,6,7)(H,8,9)/t2-/m1/s1 CKLJMWTZIZZHCS-UWTATZPHSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0403_00076 C4H6O2 0.758 CC(=O)C(=O)C InChI=1S/C4H6O2/c1-3(5)4(2)6/h1-2H3 QSJXEFYPDANLFS-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbonyl compounds (CHEMONTID:0001831) Ketones (CHEMONTID:0000118) Alpha-diketones (CHEMONTID:0001223) +0403_00077 C5H9NO4 0.758 C(CC(=O)O)[C@@H](C(=O)O)N InChI=1S/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/t3-/m0/s1 WHUUTDBJXJRKMK-VKHMYHEASA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and 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derivatives (CHEMONTID:0000299) NA (NA) NA (NA) +0403_00080 C6H11NO4 0.761 C(CC(C(=O)O)N)CC(=O)O InChI=1S/C6H11NO4/c7-4(6(10)11)2-1-3-5(8)9/h4H,1-3,7H2,(H,8,9)(H,10,11) OYIFNHCXNCRBQI-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0403_00081 C6H11NO4 0.761 C(C[C@@H](C(=O)O)N)CC(=O)O InChI=1S/C6H11NO4/c7-4(6(10)11)2-1-3-5(8)9/h4H,1-3,7H2,(H,8,9)(H,10,11)/t4-/m0/s1 OYIFNHCXNCRBQI-BYPYZUCNSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0403_00082 C6H10O7 0.761 [C@@H]1([C@@H]([C@H](OC([C@@H]1O)O)C(=O)O)O)O InChI=1S/C6H10O7/c7-1-2(8)4(5(10)11)13-6(12)3(1)9/h1-4,6-9,12H,(H,10,11)/t1-,2-,3+,4-,6?/m0/s1 AEMOLEFTQBMNLQ-AQKNRBDQSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbohydrates and carbohydrate conjugates (CHEMONTID:0000011) Sugar acids and derivatives (CHEMONTID:0000215) Glucuronic acid derivatives (CHEMONTID:0002094) +0403_00083 C6H11NO4 0.761 CN[C@@H](CCC(=O)O)C(=O)O InChI=1S/C6H11NO4/c1-7-4(6(10)11)2-3-5(8)9/h4,7H,2-3H2,1H3,(H,8,9)(H,10,11)/t4-/m0/s1 XLBVNMSMFQMKEY-BYPYZUCNSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0403_00084 C6H10O7 0.761 [C@@H]1([C@@H]([C@H](O[C@@H]([C@@H]1O)O)C(=O)O)O)O InChI=1S/C6H10O7/c7-1-2(8)4(5(10)11)13-6(12)3(1)9/h1-4,6-9,12H,(H,10,11)/t1-,2-,3+,4-,6-/m0/s1 AEMOLEFTQBMNLQ-WAXACMCWSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbohydrates and carbohydrate conjugates (CHEMONTID:0000011) Sugar acids and derivatives (CHEMONTID:0000215) Glucuronic acid derivatives (CHEMONTID:0002094) +0403_00085 C5H11NO2 0.762 C(CCN)CC(=O)O InChI=1S/C5H11NO2/c6-4-2-1-3-5(7)8/h1-4,6H2,(H,7,8) JJMDCOVWQOJGCB-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Delta amino acids and derivatives (CHEMONTID:0001879) +0403_00086 C4H8N4O4 0.764 C(C(=O)O)(NC(=O)N)NC(=O)N InChI=1S/C4H8N4O4/c5-3(11)7-1(2(9)10)8-4(6)12/h1H,(H,9,10)(H3,5,7,11)(H3,6,8,12) NUCLJNSWZCHRKL-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0403_00087 C7H12O4 0.764 C(CCC(=O)O)CCC(=O)O InChI=1S/C7H12O4/c8-6(9)4-2-1-3-5-7(10)11/h1-5H2,(H,8,9)(H,10,11) WLJVNTCWHIRURA-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Fatty Acyls (CHEMONTID:0003909) Fatty acids and conjugates (CHEMONTID:0000262) Medium-chain fatty acids (CHEMONTID:0003086) NA (NA) +0403_00088 C7H5NO4 0.764 C1=CC(=C(N=C1)C(=O)O)C(=O)O InChI=1S/C7H5NO4/c9-6(10)4-2-1-3-8-5(4)7(11)12/h1-3H,(H,9,10)(H,11,12) GJAWHXHKYYXBSV-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Pyridines and derivatives (CHEMONTID:0000089) Pyridinecarboxylic acids and derivatives (CHEMONTID:0001322) Pyridinecarboxylic acids (CHEMONTID:0002414) NA (NA) +0403_00089 C15H24N2O17P2 0.764 C1=CN(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O InChI=1S/C15H24N2O17P2/c18-3-5-8(20)10(22)12(24)14(32-5)33-36(28,29)34-35(26,27)30-4-6-9(21)11(23)13(31-6)17-2-1-7(19)16-15(17)25/h1-2,5-6,8-14,18,20-24H,3-4H2,(H,26,27)(H,28,29)(H,16,19,25)/t5-,6-,8-,9-,10+,11-,12-,13-,14-/m1/s1 HSCJRCZFDFQWRP-JZMIEXBBSA-N Organic compounds (CHEMONTID:0000000) Nucleosides, nucleotides, and analogues (CHEMONTID:0000289) Pyrimidine nucleotides (CHEMONTID:0001509) Pyrimidine nucleotide sugars (CHEMONTID:0001296) NA (NA) NA (NA) +0403_00090 C7H12O4 0.764 CC(CCC(=O)O)CC(=O)O InChI=1S/C7H12O4/c1-5(4-7(10)11)2-3-6(8)9/h5H,2-4H2,1H3,(H,8,9)(H,10,11) SYEOWUNSTUDKGM-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Fatty Acyls (CHEMONTID:0003909) Fatty acids and conjugates (CHEMONTID:0000262) Medium-chain fatty acids (CHEMONTID:0003086) NA (NA) +0403_00091 C15H24N2O17P2 0.764 C1=CN(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)O[C@@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)O)O)O InChI=1S/C15H24N2O17P2/c18-3-5-8(20)10(22)12(24)14(32-5)33-36(28,29)34-35(26,27)30-4-6-9(21)11(23)13(31-6)17-2-1-7(19)16-15(17)25/h1-2,5-6,8-14,18,20-24H,3-4H2,(H,26,27)(H,28,29)(H,16,19,25)/t5-,6-,8+,9-,10+,11-,12-,13-,14-/m1/s1 HSCJRCZFDFQWRP-ABVWGUQPSA-N Organic compounds (CHEMONTID:0000000) Nucleosides, nucleotides, and analogues (CHEMONTID:0000289) Pyrimidine nucleotides (CHEMONTID:0001509) Pyrimidine nucleotide sugars (CHEMONTID:0001296) NA (NA) NA (NA) +0403_00092 C15H24N2O17P2 0.764 C1=CN(C(=O)NC1=O)[C@@H]2[C@H]([C@H]([C@@H](O2)COP(=O)(O)OP(=O)(O)OC3[C@H]([C@@H]([C@H]([C@@H](O3)CO)O)O)O)O)O InChI=1S/C15H24N2O17P2/c18-3-5-8(20)10(22)12(24)14(32-5)33-36(28,29)34-35(26,27)30-4-6-9(21)11(23)13(31-6)17-2-1-7(19)16-15(17)25/h1-2,5-6,8-14,18,20-24H,3-4H2,(H,26,27)(H,28,29)(H,16,19,25)/t5-,6-,8-,9-,10+,11-,12-,13-,14?/m0/s1 HSCJRCZFDFQWRP-LPTOLDDLSA-N Organic compounds (CHEMONTID:0000000) Nucleosides, nucleotides, and analogues (CHEMONTID:0000289) Pyrimidine nucleotides (CHEMONTID:0001509) Pyrimidine nucleotide sugars (CHEMONTID:0001296) NA (NA) NA (NA) +0403_00093 C2H8NO3P 0.769 C(CP(=O)(O)O)N InChI=1S/C2H8NO3P/c3-1-2-7(4,5)6/h1-3H2,(H2,4,5,6) QQVDJLLNRSOCEL-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Organic phosphonic acids and derivatives (CHEMONTID:0000419) Organic phosphonic acids (CHEMONTID:0001302) NA (NA) NA (NA) +0403_00094 C3H7NO4S 0.769 C([C@@H](C(=O)O)N)S(=O)O InChI=1S/C3H7NO4S/c4-2(3(5)6)1-9(7)8/h2H,1,4H2,(H,5,6)(H,7,8)/t2-/m0/s1 ADVPTQAUNPRNPO-REOHCLBHSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0403_00095 C21H29N7O17P3 0.77 C1=CC(=C[N+](=C1)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)OC[C@@H]3[C@H]([C@H]([C@@H](O3)N4C=NC5=C(N=CN=C54)N)OP(=O)(O)O)O)O)O)C(=O)N InChI=1S/C21H28N7O17P3/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(44-46(33,34)35)14(30)11(43-21)6-41-48(38,39)45-47(36,37)40-5-10-13(29)15(31)20(42-10)27-3-1-2-9(4-27)18(23)32/h1-4,7-8,10-11,13-16,20-21,29-31H,5-6H2,(H7-,22,23,24,25,32,33,34,35,36,37,38,39)/p+1/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1 XJLXINKUBYWONI-NNYOXOHSSA-O Organic compounds (CHEMONTID:0000000) Nucleosides, nucleotides, and analogues (CHEMONTID:0000289) (5'->5')-dinucleotides (CHEMONTID:0003468) NA (NA) NA (NA) NA (NA) +0403_00096 C5H4N2O4 0.77 C1=C(C(=O)NC(=O)N1)C(=O)O InChI=1S/C5H4N2O4/c8-3-2(4(9)10)1-6-5(11)7-3/h1H,(H,9,10)(H2,6,7,8,11) ZXYAAVBXHKCJJB-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Diazines (CHEMONTID:0001346) Pyrimidines and pyrimidine derivatives (CHEMONTID:0000075) Pyrimidinecarboxylic acids and derivatives (CHEMONTID:0001319) Pyrimidinecarboxylic acids (CHEMONTID:0002415) +0403_00097 C5H9N3O4 0.77 C([C@@H](C(=O)O)N=C(N)N)C(=O)O InChI=1S/C5H9N3O4/c6-5(7)8-2(4(11)12)1-3(9)10/h2H,1H2,(H,9,10)(H,11,12)(H4,6,7,8)/t2-/m0/s1 VVHOUVWJCQOYGG-REOHCLBHSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0403_00098 C2H8NO4P 0.771 C(COP(=O)(O)O)N InChI=1S/C2H8NO4P/c3-1-2-7-8(4,5)6/h1-3H2,(H2,4,5,6) SUHOOTKUPISOBE-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Organic phosphoric acids and derivatives (CHEMONTID:0000402) Phosphate esters (CHEMONTID:0000408) Phosphoethanolamines (CHEMONTID:0001266) NA (NA) +0403_00099 C8H6O4 0.771 C1=CC=C(C(=C1)C(=O)O)C(=O)O InChI=1S/C8H6O4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-4H,(H,9,10)(H,11,12) XNGIFLGASWRNHJ-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Benzoic acids and derivatives (CHEMONTID:0000176) Benzoic acids (CHEMONTID:0002565) NA (NA) +0403_00100 C10H16N5O13P3 0.771 C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O)N InChI=1S/C10H16N5O13P3/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(26-10)1-25-30(21,22)28-31(23,24)27-29(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H,23,24)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1 ZKHQWZAMYRWXGA-KQYNXXCUSA-N Organic compounds (CHEMONTID:0000000) Nucleosides, nucleotides, and analogues (CHEMONTID:0000289) Purine nucleotides (CHEMONTID:0001506) Purine ribonucleotides (CHEMONTID:0001544) Purine ribonucleoside triphosphates (CHEMONTID:0001619) NA (NA) +0403_00101 C3H6O4 0.771 C([C@H](C(=O)O)O)O InChI=1S/C3H6O4/c4-1-2(5)3(6)7/h2,4-5H,1H2,(H,6,7)/t2-/m1/s1 RBNPOMFGQQGHHO-UWTATZPHSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbohydrates and carbohydrate conjugates (CHEMONTID:0000011) Sugar acids and derivatives (CHEMONTID:0000215) NA (NA) +0403_00102 C10H16N5O13P3 0.771 C1[C@@H]([C@H](O[C@H]1N2C=NC3=C2N=C(NC3=O)N)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O InChI=1S/C10H16N5O13P3/c11-10-13-8-7(9(17)14-10)12-3-15(8)6-1-4(16)5(26-6)2-25-30(21,22)28-31(23,24)27-29(18,19)20/h3-6,16H,1-2H2,(H,21,22)(H,23,24)(H2,18,19,20)(H3,11,13,14,17)/t4-,5+,6+/m0/s1 HAAZLUGHYHWQIW-KVQBGUIXSA-N Organic compounds (CHEMONTID:0000000) Nucleosides, nucleotides, and analogues (CHEMONTID:0000289) Purine nucleotides (CHEMONTID:0001506) Purine deoxyribonucleotides (CHEMONTID:0002134) Purine deoxyribonucleoside triphosphates (CHEMONTID:0002137) Purine 2'-deoxyribonucleoside triphosphates (CHEMONTID:0002145) +0403_00103 C6H12O7 0.772 C([C@H]([C@H]([C@@H]([C@H](C(=O)O)O)O)O)O)O InChI=1S/C6H12O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h2-5,7-11H,1H2,(H,12,13)/t2-,3-,4+,5-/m1/s1 RGHNJXZEOKUKBD-SQOUGZDYSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbohydrates and carbohydrate conjugates (CHEMONTID:0000011) Sugar acids and derivatives (CHEMONTID:0000215) NA (NA) +0403_00104 C9H14N3O7P 0.772 C1[C@@H]([C@H](O[C@H]1N2C=CC(=NC2=O)N)COP(=O)(O)O)O InChI=1S/C9H14N3O7P/c10-7-1-2-12(9(14)11-7)8-3-5(13)6(19-8)4-18-20(15,16)17/h1-2,5-6,8,13H,3-4H2,(H2,10,11,14)(H2,15,16,17)/t5-,6+,8+/m0/s1 NCMVOABPESMRCP-SHYZEUOFSA-N Organic compounds (CHEMONTID:0000000) Nucleosides, nucleotides, and analogues (CHEMONTID:0000289) Pyrimidine nucleotides (CHEMONTID:0001509) Pyrimidine deoxyribonucleotides (CHEMONTID:0002148) Pyrimidine deoxyribonucleoside monophosphates (CHEMONTID:0002151) Pyrimidine 2'-deoxyribonucleoside monophosphates (CHEMONTID:0002158) +0403_00105 C6H13NO8S 0.772 C([C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O)N)O)O)OS(=O)(=O)O InChI=1S/C6H13NO8S/c7-3-5(9)4(8)2(15-6(3)10)1-14-16(11,12)13/h2-6,8-10H,1,7H2,(H,11,12,13)/t2-,3-,4-,5-,6-/m1/s1 MTDHILKWIRSIHB-QZABAPFNSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbohydrates and carbohydrate conjugates (CHEMONTID:0000011) Monosaccharides (CHEMONTID:0001540) Hexoses (CHEMONTID:0001498) +0403_00106 C7H6O5 0.774 C1=C(C=C(C(=C1O)O)O)C(=O)O InChI=1S/C7H6O5/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1-2,8-10H,(H,11,12) LNTHITQWFMADLM-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Benzoic acids and derivatives (CHEMONTID:0000176) Hydroxybenzoic acid derivatives (CHEMONTID:0001248) Gallic acid and derivatives (CHEMONTID:0001251) +0403_00107 C16H25N5O16P2 0.774 C1=NC2=C(N1[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)O[C@@H]4[C@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O)N=C(NC2=O)N InChI=1S/C16H25N5O16P2/c17-16-19-12-6(13(28)20-16)18-3-21(12)14-10(26)8(24)5(34-14)2-33-38(29,30)37-39(31,32)36-15-11(27)9(25)7(23)4(1-22)35-15/h3-5,7-11,14-15,22-27H,1-2H2,(H,29,30)(H,31,32)(H3,17,19,20,28)/t4-,5-,7-,8-,9+,10-,11+,14-,15-/m1/s1 MVMSCBBUIHUTGJ-GDJBGNAASA-N Organic compounds (CHEMONTID:0000000) Nucleosides, nucleotides, and analogues (CHEMONTID:0000289) Purine nucleotides (CHEMONTID:0001506) Purine nucleotide sugars (CHEMONTID:0001293) NA (NA) NA (NA) +0403_00108 C7H14N2O4 0.776 C(C[C@@H](C(=O)O)N)C[C@@H](C(=O)O)N InChI=1S/C7H14N2O4/c8-4(6(10)11)2-1-3-5(9)7(12)13/h4-5H,1-3,8-9H2,(H,10,11)(H,12,13)/t4-,5-/m0/s1 GMKMEZVLHJARHF-WHFBIAKZSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0403_00109 C2H6O4S 0.777 C(CS(=O)(=O)O)O InChI=1S/C2H6O4S/c3-1-2-7(4,5)6/h3H,1-2H2,(H,4,5,6) SUMDYPCJJOFFON-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Organic sulfonic acids and derivatives (CHEMONTID:0004434) Organosulfonic acids and derivatives (CHEMONTID:0000270) Organosulfonic acids (CHEMONTID:0001179) NA (NA) +0403_00110 C7H10O5 0.779 C1[C@H]([C@@H]([C@@H](C=C1C(=O)O)O)O)O InChI=1S/C7H10O5/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1,4-6,8-10H,2H2,(H,11,12)/t4-,5-,6-/m1/s1 JXOHGGNKMLTUBP-HSUXUTPPSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Alcohols and polyols (CHEMONTID:0000129) Cyclic alcohols and derivatives (CHEMONTID:0001292) Cyclitols and derivatives (CHEMONTID:0002509) +0403_00111 C9H15N4O8P 0.779 C1=NC(=C(N1[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)O)O)O)N)C(=O)N InChI=1S/C9H15N4O8P/c10-7-4(8(11)16)12-2-13(7)9-6(15)5(14)3(21-9)1-20-22(17,18)19/h2-3,5-6,9,14-15H,1,10H2,(H2,11,16)(H2,17,18,19)/t3-,5-,6-,9-/m1/s1 NOTGFIUVDGNKRI-UUOKFMHZSA-N Organic compounds (CHEMONTID:0000000) Nucleosides, nucleotides, and analogues (CHEMONTID:0000289) Imidazole ribonucleosides and ribonucleotides (CHEMONTID:0001997) 1-ribosyl-imidazolecarboxamides (CHEMONTID:0001420) NA (NA) NA (NA) +0403_00112 C7H12O6 0.781 C1[C@H](C([C@@H](CC1(C(=O)O)O)O)O)O InChI=1S/C7H12O6/c8-3-1-7(13,6(11)12)2-4(9)5(3)10/h3-5,8-10,13H,1-2H2,(H,11,12)/t3-,4-,5?,7?/m1/s1 AAWZDTNXLSGCEK-LNVDRNJUSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Alcohols and polyols (CHEMONTID:0000129) Cyclic alcohols and derivatives (CHEMONTID:0001292) Cyclitols and derivatives (CHEMONTID:0002509) +0403_00113 C6H8O6 0.781 C(=O)[C@@H]([C@@H]1[C@@H]([C@@H](C(=O)O1)O)O)O InChI=1S/C6H8O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h1-5,8-10H/t2-,3+,4-,5+/m0/s1 UYUXSRADSPPKRZ-SKNVOMKLSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Lactones (CHEMONTID:0000050) Gamma butyrolactones (CHEMONTID:0001245) NA (NA) NA (NA) +0403_00114 C6H8O6 0.781 C([C@@H]([C@@H]1C(=C(C(=O)O1)O)O)O)O InChI=1S/C6H8O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2,5,7-10H,1H2/t2-,5+/m0/s1 CIWBSHSKHKDKBQ-JLAZNSOCSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Dihydrofurans (CHEMONTID:0001983) Furanones (CHEMONTID:0001982) Butenolides (CHEMONTID:0002223) NA (NA) +0403_00115 C10H13N4O8P 0.781 C1=NC2=C(C(=O)N1)N=CN2[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O InChI=1S/C10H13N4O8P/c15-6-4(1-21-23(18,19)20)22-10(7(6)16)14-3-13-5-8(14)11-2-12-9(5)17/h2-4,6-7,10,15-16H,1H2,(H,11,12,17)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1 GRSZFWQUAKGDAV-KQYNXXCUSA-N Organic compounds (CHEMONTID:0000000) Nucleosides, nucleotides, and analogues (CHEMONTID:0000289) Purine nucleotides (CHEMONTID:0001506) Purine ribonucleotides (CHEMONTID:0001544) Purine ribonucleoside monophosphates (CHEMONTID:0001617) NA (NA) +0403_00116 C3H7NO2 0.782 CNCC(=O)O InChI=1S/C3H7NO2/c1-4-2-3(5)6/h4H,2H2,1H3,(H,5,6) FSYKKLYZXJSNPZ-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0403_00117 C3H7NO2 0.782 C[C@@H](C(=O)O)N InChI=1S/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)/t2-/m0/s1 QNAYBMKLOCPYGJ-REOHCLBHSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues 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C([C@@H](C(=O)O)N)S InChI=1S/C3H7NO2S/c4-2(1-7)3(5)6/h2,7H,1,4H2,(H,5,6)/t2-/m0/s1 XUJNEKJLAYXESH-REOHCLBHSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0403_00138 C8H20NO6P 0.809 C[N+](C)(C)CCOP(=O)([O-])OC[C@H](CO)O InChI=1S/C8H20NO6P/c1-9(2,3)4-5-14-16(12,13)15-7-8(11)6-10/h8,10-11H,4-7H2,1-3H3/t8-/m0/s1 SUHOQUVVVLNYQR-QMMMGPOBSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Glycerophospholipids (CHEMONTID:0000256) Glycerophosphocholines (CHEMONTID:0002213) NA (NA) NA (NA) +0403_00139 C5H12N2O3S 0.809 CS(=N)(=O)CC[C@@H](C(=O)O)N InChI=1S/C5H12N2O3S/c1-11(7,10)3-2-4(6)5(8)9/h4,7H,2-3,6H2,1H3,(H,8,9)/t4-,11?/m0/s1 SXTAYKAGBXMACB-DPVSGNNYSA-N Organic compounds (CHEMONTID:0000000) 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Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Delta amino acids and derivatives (CHEMONTID:0001879) +0403_00147 C5H9NO3 0.813 C1C(CNC1C(=O)O)O InChI=1S/C5H9NO3/c7-3-1-4(5(8)9)6-2-3/h3-4,6-7H,1-2H2,(H,8,9) PMMYEEVYMWASQN-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0403_00148 C5H9NO3 0.813 C1[C@H](CN[C@@H]1C(=O)O)O InChI=1S/C5H9NO3/c7-3-1-4(5(8)9)6-2-3/h3-4,6-7H,1-2H2,(H,8,9)/t3-,4+/m1/s1 PMMYEEVYMWASQN-DMTCNVIQSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) 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(CHEMONTID:0000060) +0403_00151 C8H20NO6P 0.813 C[N+](C)(C)CCOP(=O)([O-])OC[C@@H](CO)O InChI=1S/C8H20NO6P/c1-9(2,3)4-5-14-16(12,13)15-7-8(11)6-10/h8,10-11H,4-7H2,1-3H3/t8-/m1/s1 SUHOQUVVVLNYQR-MRVPVSSYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Glycerophospholipids (CHEMONTID:0000256) Glycerophosphocholines (CHEMONTID:0002213) NA (NA) NA (NA) +0403_00152 C6H12O6 0.817 [2H][C@@]1([C@]([C@@](OC([C@]1([2H])O)([2H])O)([2H])C([2H])([2H])O)([2H])O)O InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4+,5-,6?/m1/s1/i1D2,2D,3D,4D,5D,6D WQZGKKKJIJFFOK-QCQRZMBHSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Fatty Acyls (CHEMONTID:0003909) Fatty acyl glycosides (CHEMONTID:0001766) Fatty acyl glycosides of mono- and disaccharides (CHEMONTID:0003861) NA (NA) +0403_00153 C11H19NO9 0.818 CC(=O)N[C@@H]1[C@H](CC(O[C@H]1[C@@H]([C@@H](CO)O)O)(C(=O)O)O)O InChI=1S/C11H19NO9/c1-4(14)12-7-5(15)2-11(20,10(18)19)21-9(7)8(17)6(16)3-13/h5-9,13,15-17,20H,2-3H2,1H3,(H,12,14)(H,18,19)/t5-,6+,7+,8+,9+,11?/m0/s1 SQVRNKJHWKZAKO-LUWBGTNYSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbohydrates and carbohydrate conjugates (CHEMONTID:0000011) Sugar acids and derivatives (CHEMONTID:0000215) Sugar amino acids and derivatives (CHEMONTID:0001366) +0403_00154 C9H20N2O2 0.819 C[N+](C)(C)CCCC[C@@H](C(=O)[O-])N InChI=1S/C9H20N2O2/c1-11(2,3)7-5-4-6-8(10)9(12)13/h8H,4-7,10H2,1-3H3/t8-/m0/s1 MXNRLFUSFKVQSK-QMMMGPOBSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0403_00155 C8H8O5 0.82 C1=CC(=C(C=C1C(C(=O)O)O)O)O InChI=1S/C8H8O5/c9-5-2-1-4(3-6(5)10)7(11)8(12)13/h1-3,7,9-11H,(H,12,13) RGHMISIYKIHAJW-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Phenols (CHEMONTID:0000134) Benzenediols (CHEMONTID:0001286) Catechols (CHEMONTID:0000135) NA (NA) +0403_00156 C6H14O6 0.822 C([C@H]([C@H]([C@@H]([C@@H](CO)O)O)O)O)O InChI=1S/C6H14O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3-12H,1-2H2/t3-,4-,5-,6-/m1/s1 FBPFZTCFMRRESA-KVTDHHQDSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbohydrates and carbohydrate conjugates (CHEMONTID:0000011) Sugar alcohols (CHEMONTID:0002210) NA (NA) +0403_00157 C6H14O6 0.822 C([C@H]([C@@H]([C@@H]([C@H](CO)O)O)O)O)O InChI=1S/C6H14O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3-12H,1-2H2/t3-,4+,5+,6- FBPFZTCFMRRESA-GUCUJZIJSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbohydrates and carbohydrate conjugates (CHEMONTID:0000011) Sugar alcohols (CHEMONTID:0002210) NA (NA) +0403_00158 C6H12O5 0.822 C1[C@H]([C@@H]([C@H](OC1O)CO)O)O InChI=1S/C6H12O5/c7-2-4-6(10)3(8)1-5(9)11-4/h3-10H,1-2H2/t3-,4-,5?,6+/m1/s1 PMMURAAUARKVCB-CERMHHMHSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbohydrates and carbohydrate conjugates (CHEMONTID:0000011) Monosaccharides (CHEMONTID:0001540) Hexoses (CHEMONTID:0001498) +0403_00159 C7H12O5 0.825 CC(C)[C@@](CC(=O)O)(C(=O)O)O InChI=1S/C7H12O5/c1-4(2)7(12,6(10)11)3-5(8)9/h4,12H,3H2,1-2H3,(H,8,9)(H,10,11)/t7-/m0/s1 BITYXLXUCSKTJS-ZETCQYMHSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Fatty Acyls (CHEMONTID:0003909) Fatty acids and conjugates (CHEMONTID:0000262) Hydroxy fatty acids (CHEMONTID:0000341) NA (NA) +0403_00160 C3H7N3O2 0.826 C(C(=O)O)N=C(N)N InChI=1S/C3H7N3O2/c4-3(5)6-1-2(7)8/h1H2,(H,7,8)(H4,4,5,6) BPMFZUMJYQTVII-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0403_00161 C4H6N4O3 0.827 C1(C(=O)NC(=O)N1)NC(=O)N InChI=1S/C4H6N4O3/c5-3(10)6-1-2(9)8-4(11)7-1/h1H,(H3,5,6,10)(H2,7,8,9,11) POJWUDADGALRAB-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Azoles (CHEMONTID:0000436) Imidazoles (CHEMONTID:0000078) NA (NA) NA (NA) +0403_00162 C7H6O6S 0.827 C1=CC(=C(C=C1S(=O)(=O)O)C(=O)O)O InChI=1S/C7H6O6S/c8-6-2-1-4(14(11,12)13)3-5(6)7(9)10/h1-3,8H,(H,9,10)(H,11,12,13) YCPXWRQRBFJBPZ-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Benzenesulfonic acids and derivatives (CHEMONTID:0000032) Sulfobenzoic acids (CHEMONTID:0000034) 3-sulfobenzoic acids (CHEMONTID:0002761) +0403_00163 C7H12O3 0.827 C1CC(CCC1C(=O)O)O InChI=1S/C7H12O3/c8-6-3-1-5(2-4-6)7(9)10/h5-6,8H,1-4H2,(H,9,10) HCFRWBBJISAZNK-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Alcohols and polyols (CHEMONTID:0000129) Secondary alcohols (CHEMONTID:0001661) Cyclohexanols (CHEMONTID:0002647) +0403_00164 C4H5NO3 0.828 C(=C\C(=O)O)\C(=O)N InChI=1S/C4H5NO3/c5-3(6)1-2-4(7)8/h1-2H,(H2,5,6)(H,7,8)/b2-1- FSQQTNAZHBEJLS-UPHRSURJSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Fatty Acyls (CHEMONTID:0003909) Fatty acids and conjugates (CHEMONTID:0000262) Straight chain fatty acids (CHEMONTID:0000333) NA (NA) +0403_00165 C4H7NO2 0.829 C1CC1(C(=O)O)N InChI=1S/C4H7NO2/c5-4(1-2-4)3(6)7/h1-2,5H2,(H,6,7) PAJPWUMXBYXFCZ-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0403_00166 C9H13N2O8P 0.829 C1[C@@H]([C@H](O[C@H]1N2C=CC(=O)NC2=O)COP(=O)(O)O)O InChI=1S/C9H13N2O8P/c12-5-3-8(11-2-1-7(13)10-9(11)14)19-6(5)4-18-20(15,16)17/h1-2,5-6,8,12H,3-4H2,(H,10,13,14)(H2,15,16,17)/t5-,6+,8+/m0/s1 JSRLJPSBLDHEIO-SHYZEUOFSA-N Organic compounds (CHEMONTID:0000000) Nucleosides, nucleotides, and analogues (CHEMONTID:0000289) Pyrimidine nucleotides (CHEMONTID:0001509) Pyrimidine deoxyribonucleotides (CHEMONTID:0002148) Pyrimidine deoxyribonucleoside monophosphates (CHEMONTID:0002151) Pyrimidine 2'-deoxyribonucleoside monophosphates (CHEMONTID:0002158) +0403_00167 C5H9NO4 0.83 CC(=O)NC(CO)C(=O)O InChI=1S/C5H9NO4/c1-3(8)6-4(2-7)5(9)10/h4,7H,2H2,1H3,(H,6,8)(H,9,10) JJIHLJJYMXLCOY-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0403_00168 C6H13N3O3 0.831 C(C[C@@H](C(=O)O)N)CNC(=O)N InChI=1S/C6H13N3O3/c7-4(5(10)11)2-1-3-9-6(8)12/h4H,1-3,7H2,(H,10,11)(H3,8,9,12)/t4-/m0/s1 RHGKLRLOHDJJDR-BYPYZUCNSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0403_00169 C7H15NO3 0.831 C[N+](C)(C)C[C@@H](CC(=O)[O-])O InChI=1S/C7H15NO3/c1-8(2,3)5-6(9)4-7(10)11/h6,9H,4-5H2,1-3H3/t6-/m1/s1 PHIQHXFUZVPYII-ZCFIWIBFSA-N Organic compounds (CHEMONTID:0000000) Organic nitrogen compounds (CHEMONTID:0004707) Organonitrogen compounds (CHEMONTID:0000278) Quaternary ammonium salts (CHEMONTID:0000503) Carnitines (CHEMONTID:0001609) NA (NA) +0403_00170 C6H14N2O3 0.832 C(CC(C(=O)O)N)C(CN)O InChI=1S/C6H14N2O3/c7-3-4(9)1-2-5(8)6(10)11/h4-5,9H,1-3,7-8H2,(H,10,11) YSMODUONRAFBET-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0403_00171 C6H14N2O3 0.832 C(C[C@@H](C(=O)O)N)[C@H](CN)O InChI=1S/C6H14N2O3/c7-3-4(9)1-2-5(8)6(10)11/h4-5,9H,1-3,7-8H2,(H,10,11)/t4-,5+/m1/s1 YSMODUONRAFBET-UHNVWZDZSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0403_00172 C8H13NO6 0.836 C(COC(=O)CCC(=O)O)[C@@H](C(=O)O)N InChI=1S/C8H13NO6/c9-5(8(13)14)3-4-15-7(12)2-1-6(10)11/h5H,1-4,9H2,(H,10,11)(H,13,14)/t5-/m0/s1 GNISQJGXJIDKDJ-YFKPBYRVSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0403_00173 C6H10N2O4 0.837 CC(=O)N[C@@H](CC(=O)N)C(=O)O InChI=1S/C6H10N2O4/c1-3(9)8-4(6(11)12)2-5(7)10/h4H,2H2,1H3,(H2,7,10)(H,8,9)(H,11,12)/t4-/m0/s1 HXFOXFJUNFFYMO-BYPYZUCNSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0403_00174 C4H9NO2 0.839 CN(C)CC(=O)O InChI=1S/C4H9NO2/c1-5(2)3-4(6)7/h3H2,1-2H3,(H,6,7) FFDGPVCHZBVARC-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0403_00175 C5H12O5 0.839 C(C(C(C(CO)O)O)O)O InChI=1S/C5H12O5/c6-1-3(8)5(10)4(9)2-7/h3-10H,1-2H2 HEBKCHPVOIAQTA-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbohydrates and carbohydrate conjugates (CHEMONTID:0000011) Sugar alcohols (CHEMONTID:0002210) NA (NA) +0403_00176 C4H9NO2 0.839 CC(C)(C(=O)O)N InChI=1S/C4H9NO2/c1-4(2,5)3(6)7/h5H2,1-2H3,(H,6,7) FUOOLUPWFVMBKG-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0403_00177 C4H9NO2 0.839 CCC(C(=O)O)N InChI=1S/C4H9NO2/c1-2-3(5)4(6)7/h3H,2,5H2,1H3,(H,6,7) QWCKQJZIFLGMSD-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0403_00178 C5H12O5 0.839 C([C@H](C([C@H](CO)O)O)O)O InChI=1S/C5H12O5/c6-1-3(8)5(10)4(9)2-7/h3-10H,1-2H2/t3-,4+,5? HEBKCHPVOIAQTA-NGQZWQHPSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbohydrates and carbohydrate conjugates (CHEMONTID:0000011) Sugar alcohols (CHEMONTID:0002210) NA (NA) +0403_00179 C4H9NO2 0.839 CC(CN)C(=O)O InChI=1S/C4H9NO2/c1-3(2-5)4(6)7/h3H,2,5H2,1H3,(H,6,7) QCHPKSFMDHPSNR-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Beta amino acids and derivatives (CHEMONTID:0001878) +0403_00180 C5H12O5 0.839 C([C@@H](C([C@H](CO)O)O)O)O InChI=1S/C5H12O5/c6-1-3(8)5(10)4(9)2-7/h3-10H,1-2H2/t3-,4-/m0/s1 HEBKCHPVOIAQTA-IMJSIDKUSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbohydrates and carbohydrate conjugates (CHEMONTID:0000011) Sugar alcohols (CHEMONTID:0002210) NA (NA) +0403_00181 C4H9NO2 0.839 CC[C@H](C(=O)O)N InChI=1S/C4H9NO2/c1-2-3(5)4(6)7/h3H,2,5H2,1H3,(H,6,7)/t3-/m1/s1 QWCKQJZIFLGMSD-GSVOUGTGSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0403_00182 C7H15NO2 0.842 C[N+](C)(C)CCCC(=O)[O-] InChI=1S/C7H15NO2/c1-8(2,3)6-4-5-7(9)10/h4-6H2,1-3H3 JHPNVNIEXXLNTR-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Fatty Acyls (CHEMONTID:0003909) Fatty acids and conjugates (CHEMONTID:0000262) Straight chain fatty acids (CHEMONTID:0000333) NA (NA) +0403_00183 C12H22O11 0.842 C([C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2O)O)O)CO)O)O)O)O InChI=1S/C12H22O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-20H,1-2H2/t3-,4-,5+,6+,7-,8-,9-,10-,11-,12+/m1/s1 GUBGYTABKSRVRQ-DCSYEGIMSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbohydrates and carbohydrate conjugates (CHEMONTID:0000011) Glycosyl compounds (CHEMONTID:0002105) O-glycosyl compounds (CHEMONTID:0002207) +0403_00184 C5H12N2O2 0.844 C(C[C@@H](C(=O)O)N)CN InChI=1S/C5H12N2O2/c6-3-1-2-4(7)5(8)9/h4H,1-3,6-7H2,(H,8,9)/t4-/m0/s1 AHLPHDHHMVZTML-BYPYZUCNSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0403_00185 C5H12N2O2 0.844 C(C[C@H](C(=O)O)N)CN InChI=1S/C5H12N2O2/c6-3-1-2-4(7)5(8)9/h4H,1-3,6-7H2,(H,8,9)/t4-/m1/s1 AHLPHDHHMVZTML-SCSAIBSYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0403_00186 C6H13NO5 0.844 C([C@@H]1[C@H]([C@@H]([C@H](C(O1)O)N)O)O)O InChI=1S/C6H13NO5/c7-3-5(10)4(9)2(1-8)12-6(3)11/h2-6,8-11H,1,7H2/t2-,3-,4-,5-,6?/m1/s1 MSWZFWKMSRAUBD-IVMDWMLBSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbohydrates and carbohydrate conjugates (CHEMONTID:0000011) Monosaccharides (CHEMONTID:0001540) Hexoses (CHEMONTID:0001498) +0403_00187 C16H25N5O16P2 0.844 C1=NC2=C(N1C3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)OC4C(C(C(C(O4)CO)O)O)O)O)O)N=C(NC2=O)N InChI=1S/C16H25N5O16P2/c17-16-19-12-6(13(28)20-16)18-3-21(12)14-10(26)8(24)5(34-14)2-33-38(29,30)37-39(31,32)36-15-11(27)9(25)7(23)4(1-22)35-15/h3-5,7-11,14-15,22-27H,1-2H2,(H,29,30)(H,31,32)(H3,17,19,20,28)/t4?,5-,7?,8-,9?,10-,11?,14?,15?/m1/s1 MVMSCBBUIHUTGJ-YZUZGJIFSA-N Organic compounds (CHEMONTID:0000000) Nucleosides, nucleotides, and analogues (CHEMONTID:0000289) Purine nucleotides (CHEMONTID:0001506) Purine nucleotide sugars (CHEMONTID:0001293) NA (NA) NA (NA) +0403_00188 C6H12O6 0.846 C1(C(C(C(C(C1O)O)O)O)O)O InChI=1S/C6H12O6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-12H CDAISMWEOUEBRE-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Alcohols and polyols (CHEMONTID:0000129) Secondary alcohols (CHEMONTID:0001661) Cyclohexanols (CHEMONTID:0002647) +0403_00189 C6H12O6 0.846 C([C@@H]1[C@H]([C@@H]([C@H](C(O1)O)O)O)O)O InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4+,5-,6?/m1/s1 WQZGKKKJIJFFOK-GASJEMHNSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbohydrates and carbohydrate conjugates (CHEMONTID:0000011) Monosaccharides (CHEMONTID:0001540) Hexoses (CHEMONTID:0001498) +0403_00190 C6H12O6 0.846 C([C@@H]1[C@@H]([C@@H]([C@H](C(O1)O)O)O)O)O InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3+,4+,5-,6?/m1/s1 WQZGKKKJIJFFOK-SVZMEOIVSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbohydrates and carbohydrate conjugates (CHEMONTID:0000011) Monosaccharides (CHEMONTID:0001540) Hexoses (CHEMONTID:0001498) +0403_00191 C6H12O6 0.846 C([C@@H]([C@H]([C@@H](C(=O)CO)O)O)O)O InChI=1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3,5-9,11-12H,1-2H2/t3-,5+,6+/m0/s1 BJHIKXHVCXFQLS-OTWZMJIISA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbohydrates and carbohydrate conjugates (CHEMONTID:0000011) Monosaccharides (CHEMONTID:0001540) NA (NA) +0403_00192 C6H12O6 0.846 C([C@@H]1[C@H]([C@@H]([C@@H](C(O1)O)O)O)O)O InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4+,5+,6?/m1/s1 WQZGKKKJIJFFOK-QTVWNMPRSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbohydrates and carbohydrate conjugates (CHEMONTID:0000011) Monosaccharides (CHEMONTID:0001540) Hexoses (CHEMONTID:0001498) +0403_00193 C6H12O6 0.846 C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O)O)O)O)O InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4+,5-,6+/m1/s1 WQZGKKKJIJFFOK-DVKNGEFBSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbohydrates and carbohydrate conjugates (CHEMONTID:0000011) Monosaccharides (CHEMONTID:0001540) Hexoses (CHEMONTID:0001498) +0403_00194 C6H12O6 0.846 C1[C@@H]([C@H]([C@@H](C(O1)(CO)O)O)O)O InChI=1S/C6H12O6/c7-2-6(11)5(10)4(9)3(8)1-12-6/h3-5,7-11H,1-2H2/t3-,4+,5-,6?/m0/s1 LKDRXBCSQODPBY-AMVSKUEXSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbohydrates and carbohydrate conjugates (CHEMONTID:0000011) Monosaccharides (CHEMONTID:0001540) NA (NA) +0403_00195 C6H12O6 0.846 C1[C@H]([C@@H]([C@@H](C(O1)(CO)O)O)O)O InChI=1S/C6H12O6/c7-2-6(11)5(10)4(9)3(8)1-12-6/h3-5,7-11H,1-2H2/t3-,4+,5+,6?/m1/s1 LKDRXBCSQODPBY-OEXCPVAWSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbohydrates and carbohydrate conjugates (CHEMONTID:0000011) Monosaccharides (CHEMONTID:0001540) NA (NA) +0403_00196 C6H12O6 0.846 C([C@@H]1[C@H]([C@H]([C@H](C(O1)O)O)O)O)O InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4-,5-,6?/m1/s1 WQZGKKKJIJFFOK-IVMDWMLBSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbohydrates and carbohydrate conjugates (CHEMONTID:0000011) Monosaccharides (CHEMONTID:0001540) Hexoses (CHEMONTID:0001498) +0403_00197 C6H12O6 0.846 C1[C@H]([C@H]([C@H](C(O1)(CO)O)O)O)O InChI=1S/C6H12O6/c7-2-6(11)5(10)4(9)3(8)1-12-6/h3-5,7-11H,1-2H2/t3-,4-,5-,6?/m1/s1 LKDRXBCSQODPBY-JDJSBBGDSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbohydrates and carbohydrate conjugates (CHEMONTID:0000011) Monosaccharides (CHEMONTID:0001540) NA (NA) +0403_00198 C6H12O6 0.846 C1[C@H]([C@H]([C@@H](C(O1)(CO)O)O)O)O InChI=1S/C6H12O6/c7-2-6(11)5(10)4(9)3(8)1-12-6/h3-5,7-11H,1-2H2/t3-,4-,5+,6?/m1/s1 LKDRXBCSQODPBY-VRPWFDPXSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbohydrates and carbohydrate conjugates (CHEMONTID:0000011) Monosaccharides (CHEMONTID:0001540) NA (NA) +0403_00199 C6H12O6 0.846 C([C@H]1[C@H]([C@@H]([C@@H](C(O1)O)O)O)O)O InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3+,4-,5-,6?/m0/s1 WQZGKKKJIJFFOK-QRXFDPRISA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbohydrates and carbohydrate conjugates (CHEMONTID:0000011) Monosaccharides (CHEMONTID:0001540) Hexoses (CHEMONTID:0001498) +0403_00200 C5H11NO2 0.847 C[N+](C)(C)CC(=O)[O-] InChI=1S/C5H11NO2/c1-6(2,3)4-5(7)8/h4H2,1-3H3 KWIUHFFTVRNATP-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0403_00201 C10H15N5O10P2 0.847 C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)O)O)O)N InChI=1S/C10H15N5O10P2/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(24-10)1-23-27(21,22)25-26(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1 XTWYTFMLZFPYCI-KQYNXXCUSA-N Organic compounds (CHEMONTID:0000000) Nucleosides, nucleotides, and analogues (CHEMONTID:0000289) Purine nucleotides (CHEMONTID:0001506) Purine ribonucleotides (CHEMONTID:0001544) Purine ribonucleoside diphosphates (CHEMONTID:0001618) NA (NA) +0403_00202 C4H7NO3 0.847 CC(=O)NCC(=O)O InChI=1S/C4H7NO3/c1-3(6)5-2-4(7)8/h2H2,1H3,(H,5,6)(H,7,8) OKJIRPAQVSHGFK-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0403_00203 C5H6N2O4 0.847 C1[C@H](NC(=O)NC1=O)C(=O)O InChI=1S/C5H6N2O4/c8-3-1-2(4(9)10)6-5(11)7-3/h2H,1H2,(H,9,10)(H2,6,7,8,11)/t2-/m0/s1 UFIVEPVSAGBUSI-REOHCLBHSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0403_00204 C5H7NO3 0.849 C1CC(=O)NC1C(=O)O InChI=1S/C5H7NO3/c7-4-2-1-3(6-4)5(8)9/h3H,1-2H2,(H,6,7)(H,8,9) ODHCTXKNWHHXJC-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0403_00205 C5H7NO3 0.849 C1CC(=O)N[C@@H]1C(=O)O InChI=1S/C5H7NO3/c7-4-2-1-3(6-4)5(8)9/h3H,1-2H2,(H,6,7)(H,8,9)/t3-/m0/s1 ODHCTXKNWHHXJC-VKHMYHEASA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0403_00206 C5H7NO3 0.849 C1CC(=O)N[C@H]1C(=O)O InChI=1S/C5H7NO3/c7-4-2-1-3(6-4)5(8)9/h3H,1-2H2,(H,6,7)(H,8,9)/t3-/m1/s1 ODHCTXKNWHHXJC-GSVOUGTGSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0403_00207 C5H10O5 0.852 C1C(C(C(C(O1)O)O)O)O InChI=1S/C5H10O5/c6-2-1-10-5(9)4(8)3(2)7/h2-9H,1H2 SRBFZHDQGSBBOR-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbohydrates and carbohydrate conjugates (CHEMONTID:0000011) Monosaccharides (CHEMONTID:0001540) Pentoses (CHEMONTID:0001497) +0403_00208 C5H10O5 0.852 C([C@@H]1[C@H]([C@H](C(O1)O)O)O)O InChI=1S/C5H10O5/c6-1-2-3(7)4(8)5(9)10-2/h2-9H,1H2/t2-,3-,4-,5?/m1/s1 HMFHBZSHGGEWLO-SOOFDHNKSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbohydrates and carbohydrate conjugates (CHEMONTID:0000011) Monosaccharides (CHEMONTID:0001540) Pentoses (CHEMONTID:0001497) +0403_00209 C5H10O5 0.852 C1[C@H]([C@@H]([C@H](C(O1)O)O)O)O InChI=1S/C5H10O5/c6-2-1-10-5(9)4(8)3(2)7/h2-9H,1H2/t2-,3+,4-,5?/m1/s1 SRBFZHDQGSBBOR-IOVATXLUSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbohydrates and carbohydrate conjugates (CHEMONTID:0000011) Monosaccharides (CHEMONTID:0001540) Pentoses (CHEMONTID:0001497) +0403_00210 C4H10O4 0.852 C([C@H]([C@@H](CO)O)O)O InChI=1S/C4H10O4/c5-1-3(7)4(8)2-6/h3-8H,1-2H2/t3-,4-/m1/s1 UNXHWFMMPAWVPI-QWWZWVQMSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbohydrates and carbohydrate conjugates (CHEMONTID:0000011) Sugar alcohols (CHEMONTID:0002210) NA (NA) +0403_00211 C4H10O4 0.852 C([C@H]([C@H](CO)O)O)O InChI=1S/C4H10O4/c5-1-3(7)4(8)2-6/h3-8H,1-2H2/t3-,4+ UNXHWFMMPAWVPI-ZXZARUISSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbohydrates and carbohydrate conjugates (CHEMONTID:0000011) Sugar alcohols (CHEMONTID:0002210) NA (NA) +0403_00212 C5H10O5 0.852 C1[C@@H]([C@@H]([C@H](C(O1)O)O)O)O InChI=1S/C5H10O5/c6-2-1-10-5(9)4(8)3(2)7/h2-9H,1H2/t2-,3-,4+,5?/m0/s1 SRBFZHDQGSBBOR-HWQSCIPKSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbohydrates and carbohydrate conjugates (CHEMONTID:0000011) Monosaccharides (CHEMONTID:0001540) Pentoses (CHEMONTID:0001497) +0403_00213 C5H10O5 0.852 C1[C@H]([C@@H]([C@@H](C(O1)O)O)O)O InChI=1S/C5H10O5/c6-2-1-10-5(9)4(8)3(2)7/h2-9H,1H2/t2-,3+,4+,5?/m1/s1 SRBFZHDQGSBBOR-AGQMPKSLSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbohydrates and carbohydrate conjugates (CHEMONTID:0000011) Monosaccharides (CHEMONTID:0001540) Pentoses (CHEMONTID:0001497) +0403_00214 C5H10O5 0.852 C1[C@H]([C@H]([C@H](C(O1)O)O)O)O InChI=1S/C5H10O5/c6-2-1-10-5(9)4(8)3(2)7/h2-9H,1H2/t2-,3-,4-,5?/m1/s1 SRBFZHDQGSBBOR-SOOFDHNKSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbohydrates and carbohydrate conjugates (CHEMONTID:0000011) Monosaccharides (CHEMONTID:0001540) Pentoses (CHEMONTID:0001497) +0403_00215 C7H7NO3 0.853 C1=CC(=C(C=C1C(=O)O)N)O InChI=1S/C7H7NO3/c8-5-3-4(7(10)11)1-2-6(5)9/h1-3,9H,8H2,(H,10,11) MRBKRZAPGUCWOS-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Benzoic acids and derivatives (CHEMONTID:0000176) Hydroxybenzoic acid derivatives (CHEMONTID:0001248) NA (NA) +0403_00216 C7H7NO3 0.853 C1=C(C=C(C=C1N)O)C(=O)O InChI=1S/C7H7NO3/c8-5-1-4(7(10)11)2-6(9)3-5/h1-3,9H,8H2,(H,10,11) QPEJHSFTZVMSJH-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Benzoic acids and derivatives (CHEMONTID:0000176) Hydroxybenzoic acid derivatives (CHEMONTID:0001248) NA (NA) +0403_00217 C6H14N2O2 0.855 C(CCN)C[C@@H](C(=O)O)N InChI=1S/C6H14N2O2/c7-4-2-1-3-5(8)6(9)10/h5H,1-4,7-8H2,(H,9,10)/t5-/m0/s1 KDXKERNSBIXSRK-YFKPBYRVSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0403_00218 C8H9NO3 0.855 C1=CC(=CC=C1[C@@H](C(=O)O)N)O InChI=1S/C8H9NO3/c9-7(8(11)12)5-1-3-6(10)4-2-5/h1-4,7,10H,9H2,(H,11,12)/t7-/m0/s1 LJCWONGJFPCTTL-ZETCQYMHSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0403_00219 C7H6O6S 0.857 C1=CC(=CC=C1C(=O)O)OS(=O)(=O)O InChI=1S/C7H6O6S/c8-7(9)5-1-3-6(4-2-5)13-14(10,11)12/h1-4H,(H,8,9)(H,10,11,12) RJTYSXVYCZAUHE-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Organic sulfuric acids and derivatives (CHEMONTID:0000403) Arylsulfates (CHEMONTID:0004258) Phenylsulfates (CHEMONTID:0002626) NA (NA) +0403_00220 C7H6O6S 0.857 C1=CC(=CC(=C1)OS(=O)(=O)O)C(=O)O InChI=1S/C7H6O6S/c8-7(9)5-2-1-3-6(4-5)13-14(10,11)12/h1-4H,(H,8,9)(H,10,11,12) MZYPOJMKJHCOQG-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Organic sulfuric acids and derivatives (CHEMONTID:0000403) Arylsulfates (CHEMONTID:0004258) Phenylsulfates (CHEMONTID:0002626) NA (NA) +0403_00221 C4H8O3 0.86 CC(CC(=O)O)O InChI=1S/C4H8O3/c1-3(5)2-4(6)7/h3,5H,2H2,1H3,(H,6,7) WHBMMWSBFZVSSR-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Hydroxy acids and derivatives (CHEMONTID:0000472) Beta hydroxy acids and derivatives (CHEMONTID:0001713) NA (NA) NA (NA) +0403_00222 C4H8O3 0.86 C[C@H](CC(=O)O)O InChI=1S/C4H8O3/c1-3(5)2-4(6)7/h3,5H,2H2,1H3,(H,6,7)/t3-/m1/s1 WHBMMWSBFZVSSR-GSVOUGTGSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Hydroxy acids and derivatives (CHEMONTID:0000472) Beta hydroxy acids and derivatives (CHEMONTID:0001713) NA (NA) NA (NA) +0403_00223 C4H8O3 0.86 CC[C@@H](C(=O)O)O InChI=1S/C4H8O3/c1-2-3(5)4(6)7/h3,5H,2H2,1H3,(H,6,7)/t3-/m0/s1 AFENDNXGAFYKQO-VKHMYHEASA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Hydroxy acids and derivatives (CHEMONTID:0000472) Alpha hydroxy acids and derivatives (CHEMONTID:0001359) NA (NA) NA (NA) +0403_00224 C4H8O3 0.86 C[C@H](CO)C(=O)O InChI=1S/C4H8O3/c1-3(2-5)4(6)7/h3,5H,2H2,1H3,(H,6,7)/t3-/m1/s1 DBXBTMSZEOQQDU-GSVOUGTGSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Hydroxy acids and derivatives (CHEMONTID:0000472) Beta hydroxy acids and derivatives (CHEMONTID:0001713) NA (NA) NA (NA) +0403_00225 C6H10O6 0.861 C([C@@H]([C@@H]1[C@@H]([C@@H](C(=O)O1)O)O)O)O InChI=1S/C6H10O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2-5,7-10H,1H2/t2-,3+,4-,5+/m0/s1 SXZYCXMUPBBULW-SKNVOMKLSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Lactones (CHEMONTID:0000050) Gamma butyrolactones (CHEMONTID:0001245) NA (NA) NA (NA) +0403_00226 C8H15NO6 0.862 CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O)CO)O)O InChI=1S/C8H15NO6/c1-3(11)9-5-7(13)6(12)4(2-10)15-8(5)14/h4-8,10,12-14H,2H2,1H3,(H,9,11)/t4-,5-,6-,7-,8-/m1/s1 OVRNDRQMDRJTHS-FMDGEEDCSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbohydrates and carbohydrate conjugates (CHEMONTID:0000011) Aminosaccharides (CHEMONTID:0003305) Amino sugars (CHEMONTID:0001148) +0403_00227 C3H7NO2 0.863 C(CN)C(=O)O InChI=1S/C3H7NO2/c4-2-1-3(5)6/h1-2,4H2,(H,5,6) UCMIRNVEIXFBKS-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Beta amino acids and derivatives (CHEMONTID:0001878) +0403_00228 C8H15NO2 0.863 C1CC(CCC1CN)C(=O)O InChI=1S/C8H15NO2/c9-5-6-1-3-7(4-2-6)8(10)11/h6-7H,1-5,9H2,(H,10,11) GYDJEQRTZSCIOI-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Amino acids (CHEMONTID:0004176) +0403_00229 C3H8N2O2 0.863 C([C@@H](C(=O)O)N)N InChI=1S/C3H8N2O2/c4-1-2(5)3(6)7/h2H,1,4-5H2,(H,6,7)/t2-/m0/s1 PECYZEOJVXMISF-REOHCLBHSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0403_00230 C6H5NO3 0.864 C1=CC(=O)NC=C1C(=O)O InChI=1S/C6H5NO3/c8-5-2-1-4(3-7-5)6(9)10/h1-3H,(H,7,8)(H,9,10) BLHCMGRVFXRYRN-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Pyridines and derivatives (CHEMONTID:0000089) Pyridinecarboxylic acids and derivatives (CHEMONTID:0001322) Pyridinecarboxylic acids (CHEMONTID:0002414) NA (NA) +0403_00231 C6H9N3O2 0.865 C1=C(NC=N1)C[C@@H](C(=O)O)N InChI=1S/C6H9N3O2/c7-5(6(10)11)1-4-2-8-3-9-4/h2-3,5H,1,7H2,(H,8,9)(H,10,11)/t5-/m0/s1 HNDVDQJCIGZPNO-YFKPBYRVSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0403_00232 C7H6O4 0.867 C1=CC(=C(C=C1C(=O)O)O)O InChI=1S/C7H6O4/c8-5-2-1-4(7(10)11)3-6(5)9/h1-3,8-9H,(H,10,11) YQUVCSBJEUQKSH-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Benzoic acids and derivatives (CHEMONTID:0000176) Hydroxybenzoic acid derivatives (CHEMONTID:0001248) NA (NA) +0403_00233 C7H6O4 0.867 C1=C(C=C(C=C1O)O)C(=O)O InChI=1S/C7H6O4/c8-5-1-4(7(10)11)2-6(9)3-5/h1-3,8-9H,(H,10,11) UYEMGAFJOZZIFP-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Benzoic acids and derivatives (CHEMONTID:0000176) Hydroxybenzoic acid derivatives (CHEMONTID:0001248) NA (NA) +0403_00234 C5H4N2O4 0.868 C1=C(NC(=O)NC1=O)C(=O)O InChI=1S/C5H4N2O4/c8-3-1-2(4(9)10)6-5(11)7-3/h1H,(H,9,10)(H2,6,7,8,11) PXQPEWDEAKTCGB-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Diazines (CHEMONTID:0001346) Pyrimidines and pyrimidine derivatives (CHEMONTID:0000075) Pyrimidinecarboxylic acids and derivatives (CHEMONTID:0001319) Pyrimidinecarboxylic acids (CHEMONTID:0002415) +0403_00235 C5H6N2O2 0.868 C1=C(NC=N1)CC(=O)O InChI=1S/C5H6N2O2/c8-5(9)1-4-2-6-3-7-4/h2-3H,1H2,(H,6,7)(H,8,9) PRJKNHOMHKJCEJ-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Azoles (CHEMONTID:0000436) Imidazoles (CHEMONTID:0000078) Substituted imidazoles (CHEMONTID:0002310) Imidazolyl carboxylic acids and derivatives (CHEMONTID:0001227) +0403_00236 C7H15N3O3 0.869 C(CCNC(=O)N)C[C@@H](C(=O)O)N InChI=1S/C7H15N3O3/c8-5(6(11)12)3-1-2-4-10-7(9)13/h5H,1-4,8H2,(H,11,12)(H3,9,10,13)/t5-/m0/s1 XIGSAGMEBXLVJJ-YFKPBYRVSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0403_00237 C6H10O5 0.871 C1[C@@H]2[C@H]([C@@H]([C@H]([C@H](O1)O2)O)O)O InChI=1S/C6H10O5/c7-3-2-1-10-6(11-2)5(9)4(3)8/h2-9H,1H2/t2-,3-,4+,5-,6-/m1/s1 TWNIBLMWSKIRAT-VFUOTHLCSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Oxepanes (CHEMONTID:0001729) NA (NA) NA (NA) NA (NA) +0403_00238 C4H9N3O2 0.872 CN(CC(=O)O)C(=N)N InChI=1S/C4H9N3O2/c1-7(4(5)6)2-3(8)9/h2H2,1H3,(H3,5,6)(H,8,9) CVSVTCORWBXHQV-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0403_00239 C19H19N7O6 0.872 C1=CC(=CC=C1C(=O)N[C@@H](CCC(=O)O)C(=O)O)NCC2=CN=C3C(=N2)C(=O)NC(=N3)N InChI=1S/C19H19N7O6/c20-19-25-15-14(17(30)26-19)23-11(8-22-15)7-21-10-3-1-9(2-4-10)16(29)24-12(18(31)32)5-6-13(27)28/h1-4,8,12,21H,5-7H2,(H,24,29)(H,27,28)(H,31,32)(H3,20,22,25,26,30)/t12-/m0/s1 OVBPIULPVIDEAO-LBPRGKRZSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0403_00240 C7H12N2O4 0.873 CC(=O)NC(CCC(=O)N)C(=O)O InChI=1S/C7H12N2O4/c1-4(10)9-5(7(12)13)2-3-6(8)11/h5H,2-3H2,1H3,(H2,8,11)(H,9,10)(H,12,13) KSMRODHGGIIXDV-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0403_00241 C7H6O5 0.874 C1=CC(=C(C(=C1C(=O)O)O)O)O InChI=1S/C7H6O5/c8-4-2-1-3(7(11)12)5(9)6(4)10/h1-2,8-10H,(H,11,12) BRRSNXCXLSVPFC-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Benzoic acids and derivatives (CHEMONTID:0000176) Hydroxybenzoic acid derivatives (CHEMONTID:0001248) Salicylic acid and derivatives (CHEMONTID:0000487) +0403_00242 C9H17NO4 0.874 CC(=O)O[C@H](CC(=O)[O-])C[N+](C)(C)C InChI=1S/C9H17NO4/c1-7(11)14-8(5-9(12)13)6-10(2,3)4/h8H,5-6H2,1-4H3/t8-/m1/s1 RDHQFKQIGNGIED-MRVPVSSYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Fatty Acyls (CHEMONTID:0003909) Fatty acid esters (CHEMONTID:0000324) Acyl carnitines (CHEMONTID:0001095) NA (NA) +0403_00243 C7H7NO2 0.875 C[N+]1=CC=CC(=C1)C(=O)[O-] InChI=1S/C7H7NO2/c1-8-4-2-3-6(5-8)7(9)10/h2-5H,1H3 WWNNZCOKKKDOPX-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Alkaloids and derivatives (CHEMONTID:0000279) NA (NA) NA (NA) NA (NA) NA (NA) +0403_00244 C7H7NO2 0.875 C1=CC(=CC=C1C(=O)O)N InChI=1S/C7H7NO2/c8-6-3-1-5(2-4-6)7(9)10/h1-4H,8H2,(H,9,10) ALYNCZNDIQEVRV-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Benzoic acids and derivatives (CHEMONTID:0000176) Aminobenzoic acids and derivatives (CHEMONTID:0000281) Aminobenzoic acids (CHEMONTID:0002948) +0403_00245 C9H14N4O3 0.875 C1=C(NC=N1)C[C@@H](C(=O)O)NC(=O)CCN InChI=1S/C9H14N4O3/c10-2-1-8(14)13-7(9(15)16)3-6-4-11-5-12-6/h4-5,7H,1-3,10H2,(H,11,12)(H,13,14)(H,15,16)/t7-/m0/s1 CQOVPNPJLQNMDC-ZETCQYMHSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Peptidomimetics (CHEMONTID:0001813) Hybrid peptides (CHEMONTID:0002010) NA (NA) NA (NA) +0403_00246 C5H4N4O3 0.876 C12=C(NC(=O)N1)NC(=O)NC2=O InChI=1S/C5H4N4O3/c10-3-1-2(7-4(11)6-1)8-5(12)9-3/h(H4,6,7,8,9,10,11,12) LEHOTFFKMJEONL-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Imidazopyrimidines (CHEMONTID:0001797) Purines and purine derivatives (CHEMONTID:0000245) Xanthines (CHEMONTID:0000247) NA (NA) +0403_00247 C6H12O5 0.876 C[C@H]1[C@@H]([C@H]([C@H](C(O1)O)O)O)O InChI=1S/C6H12O5/c1-2-3(7)4(8)5(9)6(10)11-2/h2-10H,1H3/t2-,3-,4+,5+,6?/m0/s1 SHZGCJCMOBCMKK-JFNONXLTSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbohydrates and carbohydrate conjugates (CHEMONTID:0000011) Monosaccharides (CHEMONTID:0001540) Hexoses (CHEMONTID:0001498) +0403_00248 C10H15N5O10P2 0.876 C1[C@@H]([C@H](O[C@H]1N2C=NC3=C2N=C(NC3=O)N)COP(=O)(O)OP(=O)(O)O)O InChI=1S/C10H15N5O10P2/c11-10-13-8-7(9(17)14-10)12-3-15(8)6-1-4(16)5(24-6)2-23-27(21,22)25-26(18,19)20/h3-6,16H,1-2H2,(H,21,22)(H2,18,19,20)(H3,11,13,14,17)/t4-,5+,6+/m0/s1 CIKGWCTVFSRMJU-KVQBGUIXSA-N Organic compounds (CHEMONTID:0000000) Nucleosides, nucleotides, and analogues (CHEMONTID:0000289) Purine nucleotides (CHEMONTID:0001506) Purine deoxyribonucleotides (CHEMONTID:0002134) Purine deoxyribonucleoside diphosphates (CHEMONTID:0002136) Purine 2'-deoxyribonucleoside diphosphates (CHEMONTID:0002139) +0403_00249 C6H12O5 0.876 C[C@@H]([C@H]([C@H]([C@@H](C=O)O)O)O)O InChI=1S/C6H12O5/c1-3(8)5(10)6(11)4(9)2-7/h2-6,8-11H,1H3/t3-,4+,5+,6-/m0/s1 PNNNRSAQSRJVSB-KCDKBNATSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbohydrates and carbohydrate conjugates (CHEMONTID:0000011) Monosaccharides (CHEMONTID:0001540) Hexoses (CHEMONTID:0001498) +0403_00250 C5H9NO2 0.877 C1C[C@@H](NC1)C(=O)O InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/t4-/m1/s1 ONIBWKKTOPOVIA-SCSAIBSYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0403_00251 C5H9NO2 0.877 C1C[C@H](NC1)C(=O)O InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/t4-/m0/s1 ONIBWKKTOPOVIA-BYPYZUCNSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0403_00252 C8H8O4 0.878 COC1=C(C=CC(=C1)C(=O)O)O InChI=1S/C8H8O4/c1-12-7-4-5(8(10)11)2-3-6(7)9/h2-4,9H,1H3,(H,10,11) WKOLLVMJNQIZCI-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Benzoic acids and derivatives (CHEMONTID:0000176) Methoxybenzoic acids and derivatives (CHEMONTID:0002344) M-methoxybenzoic acids and derivatives (CHEMONTID:0002347) +0403_00253 C8H8O4 0.878 C1=CC(=CC=C1C(C(=O)O)O)O InChI=1S/C8H8O4/c9-6-3-1-5(2-4-6)7(10)8(11)12/h1-4,7,9-10H,(H,11,12) YHXHKYRQLYQUIH-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Phenols (CHEMONTID:0000134) 1-hydroxy-2-unsubstituted benzenoids (CHEMONTID:0004646) NA (NA) NA (NA) +0403_00254 C5H11N3O2 0.878 C(CC(=O)O)CN=C(N)N InChI=1S/C5H11N3O2/c6-5(7)8-3-1-2-4(9)10/h1-3H2,(H,9,10)(H4,6,7,8) TUHVEAJXIMEOSA-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Gamma amino acids and derivatives (CHEMONTID:0001880) +0403_00255 C8H8O4 0.878 C1=CC(=C(C=C1CC(=O)O)O)O InChI=1S/C8H8O4/c9-6-2-1-5(3-7(6)10)4-8(11)12/h1-3,9-10H,4H2,(H,11,12) CFFZDZCDUFSOFZ-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Phenols (CHEMONTID:0000134) Benzenediols (CHEMONTID:0001286) Catechols (CHEMONTID:0000135) NA (NA) +0403_00256 C12H22O11 0.878 C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@]2([C@H]([C@@H]([C@H](O2)CO)O)O)CO)O)O)O)O InChI=1S/C12H22O11/c13-1-4-6(16)8(18)9(19)11(21-4)23-12(3-15)10(20)7(17)5(2-14)22-12/h4-11,13-20H,1-3H2/t4-,5-,6-,7-,8+,9-,10+,11-,12+/m1/s1 CZMRCDWAGMRECN-UGDNZRGBSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbohydrates and carbohydrate conjugates (CHEMONTID:0000011) Glycosyl compounds (CHEMONTID:0002105) O-glycosyl compounds (CHEMONTID:0002207) +0403_00257 C12H22O11 0.878 C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2O)O)O)CO)O)O)O)O InChI=1S/C12H22O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-20H,1-2H2/t3-,4-,5-,6+,7-,8-,9-,10-,11-,12-/m1/s1 GUBGYTABKSRVRQ-QUYVBRFLSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbohydrates and carbohydrate conjugates (CHEMONTID:0000011) Glycosyl 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InChI=1S/C12H22O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-20H,1-2H2/t3-,4-,5-,6+,7-,8-,9-,10-,11?,12+/m1/s1 GUBGYTABKSRVRQ-CUHNMECISA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbohydrates and carbohydrate conjugates (CHEMONTID:0000011) Glycosyl compounds (CHEMONTID:0002105) O-glycosyl compounds (CHEMONTID:0002207) +0403_00267 C12H22O11 0.878 C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@@H]2[C@H](OC([C@@H]([C@H]2O)O)O)CO)O)O)O)O InChI=1S/C12H22O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-20H,1-2H2/t3-,4-,5-,6+,7-,8-,9-,10-,11?,12-/m1/s1 GUBGYTABKSRVRQ-PICCSMPSSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbohydrates and carbohydrate conjugates (CHEMONTID:0000011) Glycosyl compounds (CHEMONTID:0002105) O-glycosyl compounds (CHEMONTID:0002207) +0403_00268 C12H22O11 0.878 C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)OC[C@@H]2[C@H]([C@@H](C(O2)(CO)O)O)O)O)O)O)O InChI=1S/C12H22O11/c13-1-4-6(15)8(17)9(18)11(22-4)21-2-5-7(16)10(19)12(20,3-14)23-5/h4-11,13-20H,1-3H2/t4-,5-,6-,7-,8+,9-,10+,11+,12?/m1/s1 PVXPPJIGRGXGCY-TZLCEDOOSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbohydrates and carbohydrate conjugates (CHEMONTID:0000011) Glycosyl compounds (CHEMONTID:0002105) O-glycosyl compounds (CHEMONTID:0002207) +0403_00269 C12H22O11 0.878 C([C@@H]1[C@@H]([C@@H]([C@H]([C@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H](C(O2)O)O)O)O)O)O)O)O InChI=1S/C12H22O11/c13-1-3-5(14)8(17)10(19)12(23-3)21-2-4-6(15)7(16)9(18)11(20)22-4/h3-20H,1-2H2/t3-,4-,5+,6-,7+,8+,9-,10-,11?,12+/m1/s1 DLRVVLDZNNYCBX-ABXHMFFYSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbohydrates and carbohydrate conjugates 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acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0403_00272 C18H32O16 0.879 C([C@@H]1[C@@H]([C@@H]([C@H](C(O1)OC[C@@H]2[C@H]([C@@H]([C@H](C(O2)O[C@]3([C@H]([C@@H]([C@H](O3)CO)O)O)CO)O)O)O)O)O)O)O InChI=1S/C18H32O16/c19-1-5-8(22)11(25)13(27)16(31-5)30-3-7-9(23)12(26)14(28)17(32-7)34-18(4-21)15(29)10(24)6(2-20)33-18/h5-17,19-29H,1-4H2/t5-,6-,7-,8+,9-,10-,11+,12+,13-,14-,15+,16?,17?,18+/m1/s1 MUPFEKGTMRGPLJ-BQCSWRFHSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbohydrates and carbohydrate conjugates (CHEMONTID:0000011) Oligosaccharides (CHEMONTID:0000198) NA (NA) +0403_00273 C5H8O3 0.879 CC(=O)CCC(=O)O InChI=1S/C5H8O3/c1-4(6)2-3-5(7)8/h2-3H2,1H3,(H,7,8) JOOXCMJARBKPKM-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Keto acids and derivatives (CHEMONTID:0000389) Gamma-keto acids and derivatives 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InChI=1S/C15H23N5O14P2/c16-12-7-13(18-3-17-12)20(4-19-7)14-10(23)8(21)5(32-14)1-30-35(26,27)34-36(28,29)31-2-6-9(22)11(24)15(25)33-6/h3-6,8-11,14-15,21-25H,1-2H2,(H,26,27)(H,28,29)(H2,16,17,18)/t5-,6-,8-,9-,10-,11-,14-,15+/m1/s1 SRNWOUGRCWSEMX-ZQSHOCFMSA-N Organic compounds (CHEMONTID:0000000) Nucleosides, nucleotides, and analogues (CHEMONTID:0000289) Purine nucleotides (CHEMONTID:0001506) Purine nucleotide sugars (CHEMONTID:0001293) NA (NA) NA (NA) +0403_00276 C11H19N3O6 0.879 CC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N InChI=1S/C11H19N3O6/c1-2-7(10(18)13-5-9(16)17)14-8(15)4-3-6(12)11(19)20/h6-7H,2-5,12H2,1H3,(H,13,18)(H,14,15)(H,16,17)(H,19,20)/t6-,7-/m0/s1 JCMUOFQHZLPHQP-BQBZGAKWSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Peptides (CHEMONTID:0000348) Oligopeptides (CHEMONTID:0004831) +0403_00277 C6H13NO4 0.88 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C10H16N5O12P3 0.88 C1[C@@H]([C@H](O[C@H]1N2C=NC3=C(N=CN=C32)N)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O InChI=1S/C10H16N5O12P3/c11-9-8-10(13-3-12-9)15(4-14-8)7-1-5(16)6(25-7)2-24-29(20,21)27-30(22,23)26-28(17,18)19/h3-7,16H,1-2H2,(H,20,21)(H,22,23)(H2,11,12,13)(H2,17,18,19)/t5-,6+,7+/m0/s1 SUYVUBYJARFZHO-RRKCRQDMSA-N Organic compounds (CHEMONTID:0000000) Nucleosides, nucleotides, and analogues (CHEMONTID:0000289) Purine nucleotides (CHEMONTID:0001506) Purine deoxyribonucleotides (CHEMONTID:0002134) Purine deoxyribonucleoside triphosphates (CHEMONTID:0002137) Purine 2'-deoxyribonucleoside triphosphates (CHEMONTID:0002145) +0403_00280 C6H12O5 0.88 C1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O InChI=1S/C6H12O5/c7-1-4-6(10)5(9)3(8)2-11-4/h3-10H,1-2H2/t3-,4+,5+,6+/m0/s1 MPCAJMNYNOGXPB-SLPGGIOYSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbohydrates and carbohydrate conjugates (CHEMONTID:0000011) Monosaccharides (CHEMONTID:0001540) NA (NA) +0403_00281 C21H29N7O14P2 0.88 C1C=CN(C=C1C(=O)N)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)OC[C@@H]3[C@H]([C@H]([C@@H](O3)N4C=NC5=C(N=CN=C54)N)O)O)O)O InChI=1S/C21H29N7O14P2/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(32)14(30)11(41-21)6-39-44(36,37)42-43(34,35)38-5-10-13(29)15(31)20(40-10)27-3-1-2-9(4-27)18(23)33/h1,3-4,7-8,10-11,13-16,20-21,29-32H,2,5-6H2,(H2,23,33)(H,34,35)(H,36,37)(H2,22,24,25)/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1 BOPGDPNILDQYTO-NNYOXOHSSA-N Organic compounds (CHEMONTID:0000000) Nucleosides, nucleotides, and analogues (CHEMONTID:0000289) (5'->5')-dinucleotides (CHEMONTID:0003468) NA (NA) NA (NA) NA (NA) +0403_00282 C24H42O21 0.88 C([C@@H]1[C@@H]([C@@H]([C@H]([C@H](O1)OC[C@@H]2[C@@H]([C@@H]([C@H]([C@H](O2)OC[C@@H]3[C@H]([C@@H]([C@H]([C@H](O3)O[C@]4([C@H]([C@@H]([C@H](O4)CO)O)O)CO)O)O)O)O)O)O)O)O)O)O InChI=1S/C24H42O21/c25-1-6-10(28)14(32)17(35)21(41-6)39-3-8-11(29)15(33)18(36)22(42-8)40-4-9-12(30)16(34)19(37)23(43-9)45-24(5-27)20(38)13(31)7(2-26)44-24/h6-23,25-38H,1-5H2/t6-,7-,8-,9-,10+,11+,12-,13-,14+,15+,16+,17-,18-,19-,20+,21+,22+,23-,24+/m1/s1 UQZIYBXSHAGNOE-XNSRJBNMSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbohydrates and carbohydrate conjugates (CHEMONTID:0000011) Oligosaccharides (CHEMONTID:0000198) NA (NA) +0403_00283 C21H27N6O15P2 0.88 C1=CC(=C[N+](=C1)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)OC[C@@H]3[C@H]([C@H]([C@@H](O3)N4C=NC5=C4N=CNC5=O)O)O)O)O)C(=O)N InChI=1S/C21H26N6O15P2/c22-17(32)9-2-1-3-26(4-9)20-15(30)13(28)10(40-20)5-38-43(34,35)42-44(36,37)39-6-11-14(29)16(31)21(41-11)27-8-25-12-18(27)23-7-24-19(12)33/h1-4,7-8,10-11,13-16,20-21,28-31H,5-6H2,(H4-,22,23,24,32,33,34,35,36,37)/p+1/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1 DGVSIBCCYUVRNA-NNYOXOHSSA-O Organic compounds (CHEMONTID:0000000) Nucleosides, nucleotides, and analogues (CHEMONTID:0000289) (5'->5')-dinucleotides (CHEMONTID:0003468) NA (NA) NA (NA) NA (NA) +0403_00284 C10H14N5O7P 0.881 C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O)N InChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(22-10)1-21-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1 UDMBCSSLTHHNCD-KQYNXXCUSA-N Organic compounds (CHEMONTID:0000000) Nucleosides, nucleotides, and analogues (CHEMONTID:0000289) Purine nucleotides (CHEMONTID:0001506) Purine ribonucleotides (CHEMONTID:0001544) Purine ribonucleoside monophosphates (CHEMONTID:0001617) NA (NA) +0403_00285 C6H6O4 0.881 C1=C(OC(=C1)C(=O)O)CO InChI=1S/C6H6O4/c7-3-4-1-2-5(10-4)6(8)9/h1-2,7H,3H2,(H,8,9) PCSKKIUURRTAEM-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Furans (CHEMONTID:0000076) Furoic acid and derivatives (CHEMONTID:0004758) Furoic acids (CHEMONTID:0001448) NA (NA) +0403_00286 C10H15N5O9P2 0.881 C1[C@@H]([C@H](O[C@H]1N2C=NC3=C(N=CN=C32)N)COP(=O)(O)OP(=O)(O)O)O InChI=1S/C10H15N5O9P2/c11-9-8-10(13-3-12-9)15(4-14-8)7-1-5(16)6(23-7)2-22-26(20,21)24-25(17,18)19/h3-7,16H,1-2H2,(H,20,21)(H2,11,12,13)(H2,17,18,19)/t5-,6+,7+/m0/s1 DAEAPNUQQAICNR-RRKCRQDMSA-N Organic compounds (CHEMONTID:0000000) Nucleosides, nucleotides, and analogues (CHEMONTID:0000289) Purine nucleotides (CHEMONTID:0001506) Purine deoxyribonucleotides (CHEMONTID:0002134) Purine deoxyribonucleoside diphosphates (CHEMONTID:0002136) Purine 2'-deoxyribonucleoside diphosphates (CHEMONTID:0002139) +0403_00287 C10H14N5O7P 0.881 C1[C@@H]([C@H](O[C@H]1N2C=NC3=C2N=C(NC3=O)N)COP(=O)(O)O)O InChI=1S/C10H14N5O7P/c11-10-13-8-7(9(17)14-10)12-3-15(8)6-1-4(16)5(22-6)2-21-23(18,19)20/h3-6,16H,1-2H2,(H2,18,19,20)(H3,11,13,14,17)/t4-,5+,6+/m0/s1 LTFMZDNNPPEQNG-KVQBGUIXSA-N Organic compounds (CHEMONTID:0000000) Nucleosides, nucleotides, and analogues (CHEMONTID:0000289) Purine nucleotides (CHEMONTID:0001506) Purine deoxyribonucleotides (CHEMONTID:0002134) Purine deoxyribonucleoside monophosphates (CHEMONTID:0002135) Purine 2'-deoxyribonucleoside monophosphates (CHEMONTID:0002141) +0403_00288 C7H14O6 0.882 CO[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O InChI=1S/C7H14O6/c1-12-7-6(11)5(10)4(9)3(2-8)13-7/h3-11H,2H2,1H3/t3-,4+,5+,6-,7-/m1/s1 HOVAGTYPODGVJG-VOQCIKJUSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbohydrates and carbohydrate conjugates (CHEMONTID:0000011) Glycosyl compounds (CHEMONTID:0002105) O-glycosyl compounds (CHEMONTID:0002207) +0403_00289 C5H10O3 0.882 CCC(C)(C(=O)O)O InChI=1S/C5H10O3/c1-3-5(2,8)4(6)7/h8H,3H2,1-2H3,(H,6,7) MBIQENSCDNJOIY-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Fatty Acyls (CHEMONTID:0003909) Fatty acids and conjugates (CHEMONTID:0000262) Hydroxy fatty acids (CHEMONTID:0000341) NA (NA) +0403_00290 C5H10O3 0.882 CCC(CO)C(=O)O InChI=1S/C5H10O3/c1-2-4(3-6)5(7)8/h4,6H,2-3H2,1H3,(H,7,8) ZMZQVAUJTDKQGE-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Fatty Acyls (CHEMONTID:0003909) Fatty acids and conjugates (CHEMONTID:0000262) Hydroxy fatty acids (CHEMONTID:0000341) NA (NA) +0403_00291 C6H5NO2 0.883 C1=CN=CC=C1C(=O)O InChI=1S/C6H5NO2/c8-6(9)5-1-3-7-4-2-5/h1-4H,(H,8,9) TWBYWOBDOCUKOW-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Pyridines and derivatives (CHEMONTID:0000089) Pyridinecarboxylic acids and derivatives (CHEMONTID:0001322) Pyridinecarboxylic acids (CHEMONTID:0002414) NA (NA) +0403_00292 C5H10N2O3S 0.883 C([C@@H](C(=O)NCC(=O)O)N)S InChI=1S/C5H10N2O3S/c6-3(2-11)5(10)7-1-4(8)9/h3,11H,1-2,6H2,(H,7,10)(H,8,9)/t3-/m0/s1 ZUKPVRWZDMRIEO-VKHMYHEASA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Peptides (CHEMONTID:0000348) Dipeptides (CHEMONTID:0004830) +0403_00293 C11H19NO8 0.883 C[C@H](C(=O)O)O[C@H]1[C@@H]([C@H](OC([C@@H]1NC(=O)C)O)CO)O InChI=1S/C11H19NO8/c1-4(10(16)17)19-9-7(12-5(2)14)11(18)20-6(3-13)8(9)15/h4,6-9,11,13,15,18H,3H2,1-2H3,(H,12,14)(H,16,17)/t4-,6-,7-,8-,9-,11?/m1/s1 MNLRQHMNZILYPY-MKFCKLDKSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbohydrates and carbohydrate conjugates (CHEMONTID:0000011) Aminosaccharides (CHEMONTID:0003305) Amino sugars (CHEMONTID:0001148) +0403_00294 C2H6O4S 0.884 CCOS(=O)(=O)O InChI=1S/C2H6O4S/c1-2-6-7(3,4)5/h2H2,1H3,(H,3,4,5) KIWBPDUYBMNFTB-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Organic sulfuric acids and derivatives (CHEMONTID:0000403) Sulfuric acid esters (CHEMONTID:0003455) Sulfuric acid monoesters (CHEMONTID:0001185) NA (NA) +0403_00295 C21H36N7O16P3S 0.884 CC(C)(COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCCS)O InChI=1S/C21H36N7O16P3S/c1-21(2,16(31)19(32)24-4-3-12(29)23-5-6-48)8-41-47(38,39)44-46(36,37)40-7-11-15(43-45(33,34)35)14(30)20(42-11)28-10-27-13-17(22)25-9-26-18(13)28/h9-11,14-16,20,30-31,48H,3-8H2,1-2H3,(H,23,29)(H,24,32)(H,36,37)(H,38,39)(H2,22,25,26)(H2,33,34,35)/t11-,14-,15-,16+,20-/m1/s1 RGJOEKWQDUBAIZ-IBOSZNHHSA-N Organic compounds (CHEMONTID:0000000) Nucleosides, nucleotides, and analogues (CHEMONTID:0000289) Purine nucleotides (CHEMONTID:0001506) Purine ribonucleotides (CHEMONTID:0001544) Purine ribonucleoside bisphosphates (CHEMONTID:0000026) Purine ribonucleoside 3',5'-bisphosphates (CHEMONTID:0002209) +0403_00296 C4H5N3O 0.885 C1=C(NC(=O)N=C1)N InChI=1S/C4H5N3O/c5-3-1-2-6-4(8)7-3/h1-2H,(H3,5,6,7,8) OPTASPLRGRRNAP-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Diazines (CHEMONTID:0001346) Pyrimidines and pyrimidine derivatives (CHEMONTID:0000075) Pyrimidones (CHEMONTID:0000291) NA (NA) +0403_00297 C6H6O6 0.885 C([C@@H]([C@@H]1C(=O)C(=O)C(=O)O1)O)O InChI=1S/C6H6O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2,5,7-8H,1H2/t2-,5+/m0/s1 SBJKKFFYIZUCET-JLAZNSOCSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Lactones (CHEMONTID:0000050) Gamma butyrolactones (CHEMONTID:0001245) NA (NA) NA (NA) +0403_00298 C4H7N3O 0.886 CN1CC(=O)NC1=N InChI=1S/C4H7N3O/c1-7-2-3(8)6-4(7)5/h2H2,1H3,(H2,5,6,8) DDRJAANPRJIHGJ-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0403_00299 C8H16N2O4S2 0.886 C(CSSCCC(C(=O)O)N)C(C(=O)O)N InChI=1S/C8H16N2O4S2/c9-5(7(11)12)1-3-15-16-4-2-6(10)8(13)14/h5-6H,1-4,9-10H2,(H,11,12)(H,13,14) ZTVZLYBCZNMWCF-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0403_00300 C16H25N5O15P2 0.886 C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)O[C@@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O)N InChI=1S/C16H25N5O15P2/c17-13-7-14(19-3-18-13)21(4-20-7)15-11(26)9(24)6(33-15)2-32-37(28,29)36-38(30,31)35-16-12(27)10(25)8(23)5(1-22)34-16/h3-6,8-12,15-16,22-27H,1-2H2,(H,28,29)(H,30,31)(H2,17,18,19)/t5-,6-,8-,9-,10+,11-,12-,15-,16-/m1/s1 WFPZSXYXPSUOPY-ROYWQJLOSA-N Organic compounds (CHEMONTID:0000000) Nucleosides, nucleotides, and analogues (CHEMONTID:0000289) Purine nucleotides (CHEMONTID:0001506) Purine nucleotide sugars (CHEMONTID:0001293) NA (NA) NA (NA) +0403_00301 C9H10N2O5 0.886 C1=CC(=C(C=C1C[C@@H](C(=O)O)N)[N+](=O)[O-])O InChI=1S/C9H10N2O5/c10-6(9(13)14)3-5-1-2-8(12)7(4-5)11(15)16/h1-2,4,6,12H,3,10H2,(H,13,14)/t6-/m0/s1 FBTSQILOGYXGMD-LURJTMIESA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0403_00302 C6H11NO3 0.887 CC(=O)NCCCC(=O)O InChI=1S/C6H11NO3/c1-5(8)7-4-2-3-6(9)10/h2-4H2,1H3,(H,7,8)(H,9,10) UZTFMUBKZQVKLK-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Gamma amino acids and derivatives (CHEMONTID:0001880) +0403_00303 C5H9NO3 0.887 C[C@@H](C(=O)O)NC(=O)C InChI=1S/C5H9NO3/c1-3(5(8)9)6-4(2)7/h3H,1-2H3,(H,6,7)(H,8,9)/t3-/m0/s1 KTHDTJVBEPMMGL-VKHMYHEASA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0403_00304 C16H26N2O16P2 0.887 CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O InChI=1S/C16H26N2O16P2/c1-6-3-18(16(25)17-14(6)24)10-2-7(20)9(31-10)5-30-35(26,27)34-36(28,29)33-15-13(23)12(22)11(21)8(4-19)32-15/h3,7-13,15,19-23H,2,4-5H2,1H3,(H,26,27)(H,28,29)(H,17,24,25)/t7-,8+,9+,10+,11+,12-,13+,15+/m0/s1 YSYKRGRSMLTJNL-URARBOGNSA-N Organic compounds (CHEMONTID:0000000) Nucleosides, nucleotides, and analogues (CHEMONTID:0000289) Pyrimidine nucleotides (CHEMONTID:0001509) Pyrimidine nucleotide sugars (CHEMONTID:0001296) NA (NA) NA (NA) +0403_00305 C9H10O7S 0.888 COC1=C(C=CC(=C1)CC(=O)O)OS(=O)(=O)O InChI=1S/C9H10O7S/c1-15-8-4-6(5-9(10)11)2-3-7(8)16-17(12,13)14/h2-4H,5H2,1H3,(H,10,11)(H,12,13,14) IACOAKYXFIWAQN-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Organic sulfuric acids and derivatives (CHEMONTID:0000403) Arylsulfates (CHEMONTID:0004258) Phenylsulfates (CHEMONTID:0002626) NA (NA) +0403_00306 C6H14N4O2 0.889 C(C[C@@H](C(=O)O)N)CN=C(N)N InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/m0/s1 ODKSFYDXXFIFQN-BYPYZUCNSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0403_00307 C8H15NO6 0.889 CC(=O)N[C@@H]1[C@H]([C@H]([C@H](O[C@@H]1O)CO)O)O InChI=1S/C8H15NO6/c1-3(11)9-5-7(13)6(12)4(2-10)15-8(5)14/h4-8,10,12-14H,2H2,1H3,(H,9,11)/t4-,5-,6+,7-,8+/m1/s1 OVRNDRQMDRJTHS-CBQIKETKSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbohydrates and carbohydrate conjugates (CHEMONTID:0000011) Aminosaccharides (CHEMONTID:0003305) N-acyl-alpha-hexosamines (CHEMONTID:0002276) +0403_00308 C8H15NO6 0.889 CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](OC1O)CO)O)O InChI=1S/C8H15NO6/c1-3(11)9-5-7(13)6(12)4(2-10)15-8(5)14/h4-8,10,12-14H,2H2,1H3,(H,9,11)/t4-,5-,6-,7-,8?/m1/s1 OVRNDRQMDRJTHS-RTRLPJTCSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbohydrates and carbohydrate conjugates (CHEMONTID:0000011) Aminosaccharides (CHEMONTID:0003305) Amino sugars (CHEMONTID:0001148) +0403_00309 C6H11NO2 0.889 C1CCN[C@@H](C1)C(=O)O InChI=1S/C6H11NO2/c8-6(9)5-3-1-2-4-7-5/h5,7H,1-4H2,(H,8,9)/t5-/m0/s1 HXEACLLIILLPRG-YFKPBYRVSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0403_00310 C8H15NO6 0.889 CC(=O)N[C@H]1[C@H]([C@@H]([C@H](OC1O)CO)O)O InChI=1S/C8H15NO6/c1-3(11)9-5-7(13)6(12)4(2-10)15-8(5)14/h4-8,10,12-14H,2H2,1H3,(H,9,11)/t4-,5+,6-,7-,8?/m1/s1 OVRNDRQMDRJTHS-ZTVVOAFPSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbohydrates and carbohydrate conjugates (CHEMONTID:0000011) Aminosaccharides (CHEMONTID:0003305) Amino sugars (CHEMONTID:0001148) +0403_00311 C7H6O3 0.89 C1=CC(=CC=C1C(=O)O)O InChI=1S/C7H6O3/c8-6-3-1-5(2-4-6)7(9)10/h1-4,8H,(H,9,10) FJKROLUGYXJWQN-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Benzoic acids and derivatives (CHEMONTID:0000176) Hydroxybenzoic acid derivatives (CHEMONTID:0001248) NA (NA) +0403_00312 C9H10O5 0.892 COC1=C(C=CC(=C1)C(C(=O)O)O)O InChI=1S/C9H10O5/c1-14-7-4-5(2-3-6(7)10)8(11)9(12)13/h2-4,8,10-11H,1H3,(H,12,13) CGQCWMIAEPEHNQ-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Phenols (CHEMONTID:0000134) Methoxyphenols (CHEMONTID:0000190) NA (NA) NA (NA) +0403_00313 C9H10O5 0.892 COC1=C(C=CC(=C1)[C@@H](C(=O)O)O)O InChI=1S/C9H10O5/c1-14-7-4-5(2-3-6(7)10)8(11)9(12)13/h2-4,8,10-11H,1H3,(H,12,13)/t8-/m0/s1 CGQCWMIAEPEHNQ-QMMMGPOBSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Phenols (CHEMONTID:0000134) Methoxyphenols (CHEMONTID:0000190) NA (NA) NA (NA) +0403_00314 C7H7NO3 0.894 C1=CC(=C(C(=C1)O)N)C(=O)O InChI=1S/C7H7NO3/c8-6-4(7(10)11)2-1-3-5(6)9/h1-3,9H,8H2,(H,10,11) WJXSWCUQABXPFS-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Benzoic acids and derivatives (CHEMONTID:0000176) Hydroxybenzoic acid derivatives (CHEMONTID:0001248) NA (NA) +0403_00315 C6H10O6 0.894 C([C@@H]1[C@H]([C@@H]([C@H](C(=O)O1)O)O)O)O InChI=1S/C6H10O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-5,7-10H,1H2/t2-,3-,4+,5-/m1/s1 PHOQVHQSTUBQQK-SQOUGZDYSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbohydrates and carbohydrate conjugates (CHEMONTID:0000011) Monosaccharides (CHEMONTID:0001540) Hexoses (CHEMONTID:0001498) +0403_00316 C9H12N3O7P 0.894 C1=CN(C(=O)N=C1N)C2[C@H]3[C@@H]([C@H](O2)CO)OP(=O)(O3)O InChI=1S/C9H12N3O7P/c10-5-1-2-12(9(14)11-5)8-7-6(4(3-13)17-8)18-20(15,16)19-7/h1-2,4,6-8,13H,3H2,(H,15,16)(H2,10,11,14)/t4-,6-,7-,8?/m1/s1 NMPZCCZXCOMSDQ-ZRTZXPPTSA-N Organic compounds (CHEMONTID:0000000) Nucleosides, nucleotides, and analogues (CHEMONTID:0000289) Pyrimidine nucleotides (CHEMONTID:0001509) Cyclic pyrimidine nucleotides (CHEMONTID:0001492) 2',3'-cyclic pyrimidine nucleotides (CHEMONTID:0001495) NA (NA) +0403_00317 C5H11NO2 0.895 CC(C)[C@@H](C(=O)O)N InChI=1S/C5H11NO2/c1-3(2)4(6)5(7)8/h3-4H,6H2,1-2H3,(H,7,8)/t4-/m0/s1 KZSNJWFQEVHDMF-BYPYZUCNSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0403_00318 C5H6N2O3 0.896 C1=C(C(=O)NC(=O)N1)CO InChI=1S/C5H6N2O3/c8-2-3-1-6-5(10)7-4(3)9/h1,8H,2H2,(H2,6,7,9,10) JDBGXEHEIRGOBU-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Diazines (CHEMONTID:0001346) Pyrimidines and pyrimidine derivatives (CHEMONTID:0000075) Pyrimidones (CHEMONTID:0000291) NA (NA) +0403_00319 C5H4N4O2 0.897 C1=NC2=C(N1)C(=O)NC(=O)N2 InChI=1S/C5H4N4O2/c10-4-2-3(7-1-6-2)8-5(11)9-4/h1H,(H3,6,7,8,9,10,11) LRFVTYWOQMYALW-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Imidazopyrimidines (CHEMONTID:0001797) Purines and purine derivatives (CHEMONTID:0000245) Xanthines (CHEMONTID:0000247) NA (NA) +0403_00320 C4H4N2O2 0.9 C1=CNC(=O)NC1=O InChI=1S/C4H4N2O2/c7-3-1-2-5-4(8)6-3/h1-2H,(H2,5,6,7,8) ISAKRJDGNUQOIC-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Diazines (CHEMONTID:0001346) Pyrimidines and pyrimidine derivatives (CHEMONTID:0000075) Pyrimidones (CHEMONTID:0000291) NA (NA) +0403_00321 C5H4O3 0.905 C1=COC=C1C(=O)O InChI=1S/C5H4O3/c6-5(7)4-1-2-8-3-4/h1-3H,(H,6,7) IHCCAYCGZOLTEU-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Furans (CHEMONTID:0000076) Furoic acid and derivatives (CHEMONTID:0004758) Furoic acids (CHEMONTID:0001448) NA (NA) +0403_00322 C5H9NO3S 0.906 CC(=O)N[C@@H](CS)C(=O)O InChI=1S/C5H9NO3S/c1-3(7)6-4(2-10)5(8)9/h4,10H,2H2,1H3,(H,6,7)(H,8,9)/t4-/m0/s1 PWKSKIMOESPYIA-BYPYZUCNSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0403_00323 C4H6O2 0.906 C/C=C/C(=O)O InChI=1S/C4H6O2/c1-2-3-4(5)6/h2-3H,1H3,(H,5,6)/b3-2+ LDHQCZJRKDOVOX-NSCUHMNNSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Fatty Acyls (CHEMONTID:0003909) Fatty acids and conjugates (CHEMONTID:0000262) Straight chain fatty acids (CHEMONTID:0000333) NA (NA) +0403_00324 C9H8O4 0.914 C1=CC(=C(C=C1/C=C/C(=O)O)O)O InChI=1S/C9H8O4/c10-7-3-1-6(5-8(7)11)2-4-9(12)13/h1-5,10-11H,(H,12,13)/b4-2+ QAIPRVGONGVQAS-DUXPYHPUSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Cinnamic acids and derivatives (CHEMONTID:0000476) Hydroxycinnamic acids and derivatives (CHEMONTID:0001391) Hydroxycinnamic acids (CHEMONTID:0002503) NA (NA) +0403_00325 C9H8O4 0.914 C1=CC(=C(C=C1/C=C\C(=O)O)O)O InChI=1S/C9H8O4/c10-7-3-1-6(5-8(7)11)2-4-9(12)13/h1-5,10-11H,(H,12,13)/b4-2- QAIPRVGONGVQAS-RQOWECAXSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Cinnamic acids and derivatives (CHEMONTID:0000476) Hydroxycinnamic acids and derivatives (CHEMONTID:0001391) Hydroxycinnamic acids (CHEMONTID:0002503) NA (NA) +0403_00326 C4H11NO2 0.916 C(CO)NCCO InChI=1S/C4H11NO2/c6-3-1-5-2-4-7/h5-7H,1-4H2 ZBCBWPMODOFKDW-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic nitrogen compounds (CHEMONTID:0004707) Organonitrogen compounds (CHEMONTID:0000278) Amines (CHEMONTID:0002449) Alkanolamines (CHEMONTID:0002460) 1,2-aminoalcohols (CHEMONTID:0001897) +0403_00327 C5H11NO2 0.921 CCC[C@@H](C(=O)O)N InChI=1S/C5H11NO2/c1-2-3-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 SNDPXSYFESPGGJ-BYPYZUCNSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0403_00328 C5H11NO2S 1.174 [2H]C([2H])([2H])SCC[C@@H](C(=O)O)N InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1/i1D3 FFEARJCKVFRZRR-OSIBIXDNSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0403_00329 C9H11NO4 1.18 C1=CC(=C(C=C1C[C@@H](C(=O)O)N)O)O InChI=1S/C9H11NO4/c10-6(9(13)14)3-5-1-2-7(11)8(12)4-5/h1-2,4,6,11-12H,3,10H2,(H,13,14)/t6-/m0/s1 WTDRDQBEARUVNC-LURJTMIESA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0403_00330 C7H6O3 1.182 C1=CC(=CC(=C1)O)C(=O)O InChI=1S/C7H6O3/c8-6-3-1-2-5(4-6)7(9)10/h1-4,8H,(H,9,10) IJFXRHURBJZNAO-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Benzoic acids and derivatives (CHEMONTID:0000176) Hydroxybenzoic acid derivatives (CHEMONTID:0001248) NA (NA) +0403_00331 C6H14N2O 1.198 CC(=O)NCCCCN InChI=1S/C6H14N2O/c1-6(9)8-5-3-2-4-7/h2-5,7H2,1H3,(H,8,9) KLZGKIDSEJWEDW-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboximidic acids and derivatives (CHEMONTID:0002285) Carboximidic acids (CHEMONTID:0002484) NA (NA) NA (NA) +0403_00332 C5H11NO2S 1.213 CSCC[C@@H](C(=O)O)N InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 FFEARJCKVFRZRR-BYPYZUCNSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0403_00333 C6H11N3O 1.228 C1=C(NC=N1)C[C@@H](CO)N InChI=1S/C6H11N3O/c7-5(3-10)1-6-2-8-4-9-6/h2,4-5,10H,1,3,7H2,(H,8,9)/t5-/m0/s1 ZQISRDCJNBUVMM-YFKPBYRVSA-N Organic compounds (CHEMONTID:0000000) Organic nitrogen compounds (CHEMONTID:0004707) Organonitrogen compounds (CHEMONTID:0000278) Amines (CHEMONTID:0002449) Aralkylamines (CHEMONTID:0003899) NA (NA) +0403_00334 C6H12O3 1.235 CCC(CC)(C(=O)O)O InChI=1S/C6H12O3/c1-3-6(9,4-2)5(7)8/h9H,3-4H2,1-2H3,(H,7,8) LXVSANCQXSSLPA-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Fatty Acyls (CHEMONTID:0003909) Fatty acids and conjugates (CHEMONTID:0000262) Hydroxy fatty acids (CHEMONTID:0000341) NA (NA) +0403_00335 C7H11N3O2 1.292 CN1C=NC=C1C[C@@H](C(=O)O)N InChI=1S/C7H11N3O2/c1-10-4-9-3-5(10)2-6(8)7(11)12/h3-4,6H,2,8H2,1H3,(H,11,12)/t6-/m0/s1 JDHILDINMRGULE-LURJTMIESA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0403_00336 C6H5NO2 1.295 C1=CC(=CN=C1)C(=O)O InChI=1S/C6H5NO2/c8-6(9)5-2-1-3-7-4-5/h1-4H,(H,8,9) PVNIIMVLHYAWGP-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Pyridines and derivatives (CHEMONTID:0000089) Pyridinecarboxylic acids and derivatives (CHEMONTID:0001322) Pyridinecarboxylic acids (CHEMONTID:0002414) NA (NA) +0403_00337 C6H5NO2 1.295 C1=CC=NC(=C1)C(=O)O InChI=1S/C6H5NO2/c8-6(9)5-3-1-2-4-7-5/h1-4H,(H,8,9) SIOXPEMLGUPBBT-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Pyridines and derivatives (CHEMONTID:0000089) Pyridinecarboxylic acids and derivatives (CHEMONTID:0001322) Pyridinecarboxylic acids (CHEMONTID:0002414) NA (NA) +0403_00338 C9H11NO3 1.32 [2H]C1=C(C(=C(C(=C1C[C@@H](C(=O)O)N)[2H])[2H])O)[2H] InChI=1S/C9H11NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13)/t8-/m0/s1/i1D,2D,3D,4D OUYCCCASQSFEME-FCDGGRDXSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0403_00339 C9H11NO3 1.397 C1=CC(=CC=C1C[C@@H](C(=O)O)N)O InChI=1S/C9H11NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13)/t8-/m0/s1 OUYCCCASQSFEME-QMMMGPOBSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0403_00340 C10H12N2O4 1.43 C1=CC(=C(C(=C1)O)N)C(=O)CC(C(=O)O)N InChI=1S/C10H12N2O4/c11-6(10(15)16)4-8(14)5-2-1-3-7(13)9(5)12/h1-3,6,13H,4,11-12H2,(H,15,16) VCKPUUFAIGNJHC-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbonyl compounds (CHEMONTID:0001831) Ketones (CHEMONTID:0000118) Aryl ketones (CHEMONTID:0003670) +0403_00341 C9H13N3O5 1.435 C1=CN(C(=O)N=C1N)[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)O InChI=1S/C9H13N3O5/c10-5-1-2-12(9(16)11-5)8-7(15)6(14)4(3-13)17-8/h1-2,4,6-8,13-15H,3H2,(H2,10,11,16)/t4-,6-,7-,8-/m1/s1 UHDGCWIWMRVCDJ-XVFCMESISA-N Organic compounds (CHEMONTID:0000000) Nucleosides, nucleotides, and analogues (CHEMONTID:0000289) Pyrimidine nucleosides (CHEMONTID:0000480) NA (NA) NA (NA) NA (NA) +0403_00342 C6H13NO2 1.452 CC[C@H](C)[C@@H](C(=O)O)N InChI=1S/C6H13NO2/c1-3-4(2)5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t4-,5-/m0/s1 AGPKZVBTJJNPAG-WHFBIAKZSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0403_00343 C6H13NO2 1.452 CC[C@@H](C)[C@@H](C(=O)O)N InChI=1S/C6H13NO2/c1-3-4(2)5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t4-,5+/m1/s1 AGPKZVBTJJNPAG-UHNVWZDZSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives 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compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbohydrates and carbohydrate conjugates (CHEMONTID:0000011) Glycosyl compounds (CHEMONTID:0002105) Phenolic glycosides (CHEMONTID:0004165) +0403_00375 C6H11NO3S 1.72 CSCC[C@H](C(=O)O)NC=O InChI=1S/C6H11NO3S/c1-11-3-2-5(6(9)10)7-4-8/h4-5H,2-3H2,1H3,(H,7,8)(H,9,10)/t5-/m1/s1 PYUSHNKNPOHWEZ-RXMQYKEDSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0403_00376 C13H16N2O5 1.721 C1=CC=C(C=C1)C[C@@H](C(=O)O)NC(=O)[C@H](CC(=O)O)N InChI=1S/C13H16N2O5/c14-9(7-11(16)17)12(18)15-10(13(19)20)6-8-4-2-1-3-5-8/h1-5,9-10H,6-7,14H2,(H,15,18)(H,16,17)(H,19,20)/t9-,10-/m0/s1 YZQCXOFQZKCETR-UWVGGRQHSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Peptides (CHEMONTID:0000348) NA (NA) +0403_00377 C7H8N4O3 1.729 CN1C2=C(NC1=O)NC(=O)N(C2=O)C InChI=1S/C7H8N4O3/c1-10-3-4(8-6(10)13)9-7(14)11(2)5(3)12/h1-2H3,(H,8,13)(H,9,14) NOFNCLGCUJJPKU-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Imidazopyrimidines (CHEMONTID:0001797) Purines and purine derivatives (CHEMONTID:0000245) Xanthines (CHEMONTID:0000247) NA (NA) +0403_00378 C9H12N2O5 1.738 C1[C@@H]([C@H](O[C@H]1N2C=CC(=O)NC2=O)CO)O InChI=1S/C9H12N2O5/c12-4-6-5(13)3-8(16-6)11-2-1-7(14)10-9(11)15/h1-2,5-6,8,12-13H,3-4H2,(H,10,14,15)/t5-,6+,8+/m0/s1 MXHRCPNRJAMMIM-SHYZEUOFSA-N Organic compounds (CHEMONTID:0000000) Nucleosides, nucleotides, and analogues (CHEMONTID:0000289) Pyrimidine nucleosides (CHEMONTID:0000480) Pyrimidine 2'-deoxyribonucleosides (CHEMONTID:0002180) NA (NA) NA (NA) +0403_00379 C10H7NO4 1.739 C1=CC2=C(C(=C1)O)NC(=CC2=O)C(=O)O InChI=1S/C10H7NO4/c12-7-3-1-2-5-8(13)4-6(10(14)15)11-9(5)7/h1-4,12H,(H,11,13)(H,14,15) FBZONXHGGPHHIY-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Quinolines and derivatives (CHEMONTID:0001253) Quinoline carboxylic acids (CHEMONTID:0002552) NA (NA) NA (NA) +0403_00380 C5H4N4 1.751 C1=C2C(=NC=N1)N=CN2 InChI=1S/C5H4N4/c1-4-5(8-2-6-1)9-3-7-4/h1-3H,(H,6,7,8,9) KDCGOANMDULRCW-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Imidazopyrimidines (CHEMONTID:0001797) Purines and purine derivatives (CHEMONTID:0000245) NA (NA) NA (NA) +0403_00381 C11H12N2O3 1.753 C1=CC2=C(C=C1O)C(=CN2)CC(C(=O)O)N InChI=1S/C11H12N2O3/c12-9(11(15)16)3-6-5-13-10-2-1-7(14)4-8(6)10/h1-2,4-5,9,13-14H,3,12H2,(H,15,16) LDCYZAJDBXYCGN-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Indoles and derivatives (CHEMONTID:0000211) Tryptamines and derivatives (CHEMONTID:0000183) Serotonins (CHEMONTID:0001637) NA (NA) +0403_00382 C10H12N5O7P 1.754 C1[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=NC4=C3N=C(NC4=O)N)O)OP(=O)(O1)O InChI=1S/C10H12N5O7P/c11-10-13-7-4(8(17)14-10)12-2-15(7)9-5(16)6-3(21-9)1-20-23(18,19)22-6/h2-3,5-6,9,16H,1H2,(H,18,19)(H3,11,13,14,17)/t3-,5-,6-,9-/m1/s1 ZOOGRGPOEVQQDX-UUOKFMHZSA-N Organic compounds (CHEMONTID:0000000) Nucleosides, nucleotides, and analogues (CHEMONTID:0000289) Purine nucleotides (CHEMONTID:0001506) Cyclic purine nucleotides (CHEMONTID:0001491) 3',5'-cyclic purine nucleotides (CHEMONTID:0001502) NA (NA) +0403_00383 C10H12N4O5 1.76 C1=NC2=C(C(=O)N1)N=CN2[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O InChI=1S/C10H12N4O5/c15-1-4-6(16)7(17)10(19-4)14-3-13-5-8(14)11-2-12-9(5)18/h2-4,6-7,10,15-17H,1H2,(H,11,12,18)/t4-,6-,7-,10-/m1/s1 UGQMRVRMYYASKQ-KQYNXXCUSA-N Organic compounds (CHEMONTID:0000000) Nucleosides, nucleotides, and analogues (CHEMONTID:0000289) Purine nucleosides (CHEMONTID:0000479) NA (NA) NA (NA) NA (NA) +0403_00384 C4H5NO4S 1.779 CC1=CC(=O)NS(=O)(=O)O1 InChI=1S/C4H5NO4S/c1-3-2-4(6)5-10(7,8)9-3/h2H,1H3,(H,5,6) YGCFIWIQZPHFLU-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Organic sulfuric acids and derivatives (CHEMONTID:0000403) NA (NA) NA (NA) NA (NA) +0403_00385 C10H13N5O5 1.78 C1=NC2=C(N1[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)N=C(NC2=O)N InChI=1S/C10H13N5O5/c11-10-13-7-4(8(19)14-10)12-2-15(7)9-6(18)5(17)3(1-16)20-9/h2-3,5-6,9,16-18H,1H2,(H3,11,13,14,19)/t3-,5-,6-,9-/m1/s1 NYHBQMYGNKIUIF-UUOKFMHZSA-N Organic compounds (CHEMONTID:0000000) Nucleosides, nucleotides, and analogues (CHEMONTID:0000289) Purine nucleosides (CHEMONTID:0000479) NA (NA) NA (NA) NA (NA) +0403_00386 C9H13NO2 1.794 CNCC(C1=CC=C(C=C1)O)O InChI=1S/C9H13NO2/c1-10-6-9(12)7-2-4-8(11)5-3-7/h2-5,9-12H,6H2,1H3 YRCWQPVGYLYSOX-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Phenols (CHEMONTID:0000134) 1-hydroxy-2-unsubstituted benzenoids (CHEMONTID:0004646) NA (NA) NA (NA) +0403_00387 C5H6N2O2 1.796 CC1=CNC(=O)NC1=O InChI=1S/C5H6N2O2/c1-3-2-6-5(9)7-4(3)8/h2H,1H3,(H2,6,7,8,9) RWQNBRDOKXIBIV-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Diazines (CHEMONTID:0001346) Pyrimidines and pyrimidine derivatives (CHEMONTID:0000075) Hydroxypyrimidines (CHEMONTID:0004161) NA (NA) +0403_00388 C5H8N2O2 1.796 CC1CNC(=O)NC1=O InChI=1S/C5H8N2O2/c1-3-2-6-5(9)7-4(3)8/h3H,2H2,1H3,(H2,6,7,8,9) NBAKTGXDIBVZOO-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Diazines (CHEMONTID:0001346) Pyrimidines and pyrimidine derivatives (CHEMONTID:0000075) Hydropyrimidines (CHEMONTID:0002202) NA (NA) +0403_00389 C8H11NO3 1.797 CC1=NC=C(C(=C1O)CO)CO InChI=1S/C8H11NO3/c1-5-8(12)7(4-11)6(3-10)2-9-5/h2,10-12H,3-4H2,1H3 LXNHXLLTXMVWPM-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Pyridines and derivatives (CHEMONTID:0000089) Pyridoxines (CHEMONTID:0001948) NA (NA) NA (NA) +0403_00390 C9H10O4 1.799 COC1=C(C=CC(=C1)CC(=O)O)O InChI=1S/C9H10O4/c1-13-8-4-6(5-9(11)12)2-3-7(8)10/h2-4,10H,5H2,1H3,(H,11,12) QRMZSPFSDQBLIX-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Phenols (CHEMONTID:0000134) Methoxyphenols (CHEMONTID:0000190) NA (NA) NA (NA) +0403_00391 C8H17NO2 1.803 C(CCCC(=O)O)CCCN InChI=1S/C8H17NO2/c9-7-5-3-1-2-4-6-8(10)11/h1-7,9H2,(H,10,11) UQXNEWQGGVUVQA-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Fatty Acyls (CHEMONTID:0003909) Fatty acids and conjugates (CHEMONTID:0000262) Medium-chain fatty acids (CHEMONTID:0003086) NA (NA) +0403_00392 C7H8N4O3 1.804 CN1C2=C(C(=O)N(C1=O)C)NC(=O)N2 InChI=1S/C7H8N4O3/c1-10-4-3(8-6(13)9-4)5(12)11(2)7(10)14/h1-2H3,(H2,8,9,13) OTSBKHHWSQYEHK-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Imidazopyrimidines (CHEMONTID:0001797) Purines and purine derivatives (CHEMONTID:0000245) Xanthines (CHEMONTID:0000247) NA (NA) +0403_00393 C5H5N5 1.805 C1=NC2=NC=NC(=C2N1)N InChI=1S/C5H5N5/c6-4-3-5(9-1-7-3)10-2-8-4/h1-2H,(H3,6,7,8,9,10) GFFGJBXGBJISGV-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Imidazopyrimidines (CHEMONTID:0001797) Purines and purine derivatives (CHEMONTID:0000245) 6-aminopurines (CHEMONTID:0002987) NA (NA) +0403_00394 C9H8O4 1.805 C1=CC(=CC=C1CC(=O)C(=O)O)O InChI=1S/C9H8O4/c10-7-3-1-6(2-4-7)5-8(11)9(12)13/h1-4,10H,5H2,(H,12,13) KKADPXVIOXHVKN-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Phenylpyruvic acid derivatives (CHEMONTID:0001276) NA (NA) NA (NA) +0403_00395 C9H9NO4 1.847 C1=CC(=CC(=C1)O)C(=O)NCC(=O)O InChI=1S/C9H9NO4/c11-7-3-1-2-6(4-7)9(14)10-5-8(12)13/h1-4,11H,5H2,(H,10,14)(H,12,13) XDOFWFNMYJRHEW-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Benzoic acids and derivatives (CHEMONTID:0000176) Benzamides (CHEMONTID:0000178) Hippuric acids and derivatives (CHEMONTID:0000179) +0403_00396 C6H6O3 1.856 C1=CC(=C(C(=C1)O)O)O InChI=1S/C6H6O3/c7-4-2-1-3-5(8)6(4)9/h1-3,7-9H WQGWDDDVZFFDIG-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Phenols (CHEMONTID:0000134) Benzenetriols and derivatives (CHEMONTID:0001310) Pyrogallols and derivatives (CHEMONTID:0000397) 5-unsubstituted pyrrogallols (CHEMONTID:0004657) +0403_00397 C6H6N2O 1.88 C1=CC(=CN=C1)C(=O)N InChI=1S/C6H6N2O/c7-6(9)5-2-1-3-8-4-5/h1-4H,(H2,7,9) DFPAKSUCGFBDDF-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Pyridines and derivatives (CHEMONTID:0000089) Pyridinecarboxylic acids and derivatives (CHEMONTID:0001322) Pyridinecarboxamides (CHEMONTID:0001326) Nicotinamides (CHEMONTID:0002253) +0403_00398 C12H17N4OS 1.884 CC1=C(SC=[N+]1CC2=CN=C(N=C2N)C)CCO InChI=1S/C12H17N4OS/c1-8-11(3-4-17)18-7-16(8)6-10-5-14-9(2)15-12(10)13/h5,7,17H,3-4,6H2,1-2H3,(H2,13,14,15)/q+1 JZRWCGZRTZMZEH-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Diazines (CHEMONTID:0001346) Pyrimidines and pyrimidine derivatives (CHEMONTID:0000075) Thiamines (CHEMONTID:0001285) NA (NA) +0403_00399 C10H12N5O6P 1.893 C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@H]4[C@@H]([C@H](O3)CO)OP(=O)(O4)O)N InChI=1S/C10H12N5O6P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7-6(4(1-16)19-10)20-22(17,18)21-7/h2-4,6-7,10,16H,1H2,(H,17,18)(H2,11,12,13)/t4-,6-,7-,10-/m1/s1 KMYWVDDIPVNLME-KQYNXXCUSA-N Organic compounds (CHEMONTID:0000000) Nucleosides, nucleotides, and analogues (CHEMONTID:0000289) Purine nucleotides (CHEMONTID:0001506) Cyclic purine nucleotides (CHEMONTID:0001491) 2',3'-cyclic purine nucleotides (CHEMONTID:0001494) NA (NA) +0403_00400 C7H13NO3S 1.896 CC(=O)NC(CCSC)C(=O)O InChI=1S/C7H13NO3S/c1-5(9)8-6(7(10)11)3-4-12-2/h6H,3-4H2,1-2H3,(H,8,9)(H,10,11) XUYPXLNMDZIRQH-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0403_00401 C9H9NO4 1.902 C1=CC=C(C=C1)C(=O)NC(C(=O)O)O InChI=1S/C9H9NO4/c11-7(10-8(12)9(13)14)6-4-2-1-3-5-6/h1-5,8,12H,(H,10,11)(H,13,14) GCWCVCCEIQXUQU-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Benzoic acids and derivatives (CHEMONTID:0000176) Benzamides (CHEMONTID:0000178) Hippuric acids and derivatives (CHEMONTID:0000179) +0403_00402 C10H12N2O3 1.904 C1=CC=C(C(=C1)C(=O)CC(C(=O)O)N)N InChI=1S/C10H12N2O3/c11-7-4-2-1-3-6(7)9(13)5-8(12)10(14)15/h1-4,8H,5,11-12H2,(H,14,15) YGPSJZOEDVAXAB-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbonyl compounds (CHEMONTID:0001831) Ketones (CHEMONTID:0000118) Aryl ketones (CHEMONTID:0003670) +0403_00403 C2H4OS 1.914 CC(=O)S InChI=1S/C2H4OS/c1-2(3)4/h1H3,(H,3,4) DUYAAUVXQSMXQP-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carbothioic S-acids (CHEMONTID:0003107) NA (NA) NA (NA) NA (NA) +0403_00404 C10H7NO2 1.924 C1=CC=C2C(=C1)C(=CC=N2)C(=O)O InChI=1S/C10H7NO2/c12-10(13)8-5-6-11-9-4-2-1-3-7(8)9/h1-6H,(H,12,13) VQMSRUREDGBWKT-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Quinolines and derivatives (CHEMONTID:0001253) Quinoline carboxylic acids (CHEMONTID:0002552) NA (NA) NA (NA) +0403_00405 C6H12O3 1.926 CC(C)C[C@@H](C(=O)O)O InChI=1S/C6H12O3/c1-4(2)3-5(7)6(8)9/h4-5,7H,3H2,1-2H3,(H,8,9)/t5-/m0/s1 LVRFTAZAXQPQHI-YFKPBYRVSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Fatty Acyls (CHEMONTID:0003909) Fatty acids and conjugates (CHEMONTID:0000262) Hydroxy fatty acids (CHEMONTID:0000341) NA (NA) +0403_00406 C6H12O3 1.926 CC(C)CC(C(=O)O)O InChI=1S/C6H12O3/c1-4(2)3-5(7)6(8)9/h4-5,7H,3H2,1-2H3,(H,8,9) LVRFTAZAXQPQHI-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Fatty Acyls (CHEMONTID:0003909) Fatty acids and conjugates (CHEMONTID:0000262) Hydroxy fatty acids (CHEMONTID:0000341) NA (NA) +0403_00407 C6H12O3 1.926 CC[C@@H](C)[C@H](C(=O)O)O InChI=1S/C6H12O3/c1-3-4(2)5(7)6(8)9/h4-5,7H,3H2,1-2H3,(H,8,9)/t4-,5-/m1/s1 RILPIWOPNGRASR-RFZPGFLSSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Fatty Acyls (CHEMONTID:0003909) Fatty acids and conjugates (CHEMONTID:0000262) Hydroxy fatty acids (CHEMONTID:0000341) NA (NA) +0403_00408 C9H10O4 1.935 COC1=C(C(=CC=C1)OC)C(=O)O InChI=1S/C9H10O4/c1-12-6-4-3-5-7(13-2)8(6)9(10)11/h3-5H,1-2H3,(H,10,11) MBIZFBDREVRUHY-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Benzoic acids and derivatives (CHEMONTID:0000176) Methoxybenzoic acids and derivatives (CHEMONTID:0002344) O-methoxybenzoic acids and derivatives (CHEMONTID:0002345) +0403_00409 C7H11NO3 1.948 C/C=C(\C)/C(=O)NCC(=O)O InChI=1S/C7H11NO3/c1-3-5(2)7(11)8-4-6(9)10/h3H,4H2,1-2H3,(H,8,11)(H,9,10)/b5-3+ WRUSVQOKJIDBLP-HWKANZROSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0403_00410 C8H11NO 1.949 C1=CC(=CC=C1CCN)O InChI=1S/C8H11NO/c9-6-5-7-1-3-8(10)4-2-7/h1-4,10H,5-6,9H2 DZGWFCGJZKJUFP-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Phenethylamines (CHEMONTID:0000186) NA (NA) NA (NA) +0403_00411 C7H13NO3 1.959 CCC(C)C(=O)NCC(=O)O InChI=1S/C7H13NO3/c1-3-5(2)7(11)8-4-6(9)10/h5H,3-4H2,1-2H3,(H,8,11)(H,9,10) HOACIBQKYRHBOW-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0403_00412 C15H16O9 2.149 C1=CC(=O)OC2=CC(=C(C=C21)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O InChI=1S/C15H16O9/c16-5-10-12(19)13(20)14(21)15(24-10)23-9-3-6-1-2-11(18)22-8(6)4-7(9)17/h1-4,10,12-17,19-21H,5H2/t10-,12-,13+,14-,15-/m1/s1 XHCADAYNFIFUHF-TVKJYDDYSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Coumarins and derivatives (CHEMONTID:0000145) Coumarin glycosides (CHEMONTID:0001743) NA (NA) NA (NA) +0403_00413 C8H6O3 2.174 C1=CC=C(C=C1)C(=O)C(=O)O InChI=1S/C8H6O3/c9-7(8(10)11)6-4-2-1-3-5-6/h1-5H,(H,10,11) FAQJJMHZNSSFSM-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Benzoyl derivatives (CHEMONTID:0000321) NA (NA) NA (NA) +0403_00414 C10H12N2O 2.189 C1=CC2=C(C=C1O)C(=CN2)CCN InChI=1S/C10H12N2O/c11-4-3-7-6-12-10-2-1-8(13)5-9(7)10/h1-2,5-6,12-13H,3-4,11H2 QZAYGJVTTNCVMB-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Indoles and derivatives (CHEMONTID:0000211) Tryptamines and derivatives (CHEMONTID:0000183) Serotonins (CHEMONTID:0001637) NA (NA) +0403_00415 C9H11NO2 2.2 [2H]C1=C(C(=C(C(=C1[2H])[2H])C[C@@H](C(=O)O)N)[2H])[2H] InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)/t8-/m0/s1/i1D,2D,3D,4D,5D COLNVLDHVKWLRT-HRVDQBBZSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0403_00416 C16H22N6O4 2.203 C1C[C@H](N(C1)C(=O)[C@H](CC2=CN=CN2)NC(=O)[C@@H]3CCC(=O)N3)C(=O)N InChI=1S/C16H22N6O4/c17-14(24)12-2-1-5-22(12)16(26)11(6-9-7-18-8-19-9)21-15(25)10-3-4-13(23)20-10/h7-8,10-12H,1-6H2,(H2,17,24)(H,18,19)(H,20,23)(H,21,25)/t10-,11-,12-/m0/s1 XNSAINXGIQZQOO-SRVKXCTJSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Peptides (CHEMONTID:0000348) Oligopeptides (CHEMONTID:0004831) +0403_00417 C8H10N4O3 2.221 CN1C2=C(NC1=O)N(C(=O)N(C2=O)C)C InChI=1S/C8H10N4O3/c1-10-4-5(9-7(10)14)11(2)8(15)12(3)6(4)13/h1-3H3,(H,9,14) BYXCFUMGEBZDDI-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Imidazopyrimidines (CHEMONTID:0001797) Purines and purine derivatives (CHEMONTID:0000245) Xanthines (CHEMONTID:0000247) NA (NA) +0403_00418 C10H14N2O5 2.222 CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)CO)O InChI=1S/C10H14N2O5/c1-5-3-12(10(16)11-9(5)15)8-2-6(14)7(4-13)17-8/h3,6-8,13-14H,2,4H2,1H3,(H,11,15,16)/t6-,7+,8+/m0/s1 IQFYYKKMVGJFEH-XLPZGREQSA-N Organic compounds (CHEMONTID:0000000) Nucleosides, nucleotides, and analogues (CHEMONTID:0000289) Pyrimidine nucleosides (CHEMONTID:0000480) Pyrimidine 2'-deoxyribonucleosides (CHEMONTID:0002180) NA (NA) NA (NA) +0403_00419 C10H12N5O6P 2.227 C1[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=NC4=C(N=CN=C43)N)O)OP(=O)(O1)O InChI=1S/C10H12N5O6P/c11-8-5-9(13-2-12-8)15(3-14-5)10-6(16)7-4(20-10)1-19-22(17,18)21-7/h2-4,6-7,10,16H,1H2,(H,17,18)(H2,11,12,13)/t4-,6-,7-,10-/m1/s1 IVOMOUWHDPKRLL-KQYNXXCUSA-N Organic compounds (CHEMONTID:0000000) Nucleosides, nucleotides, and analogues (CHEMONTID:0000289) Purine nucleotides (CHEMONTID:0001506) Cyclic purine nucleotides (CHEMONTID:0001491) 3',5'-cyclic purine nucleotides (CHEMONTID:0001502) NA (NA) +0403_00420 C7H5NO3S 2.237 C1=CC=C2C(=C1)C(=O)NS2(=O)=O InChI=1S/C7H5NO3S/c9-7-5-3-1-2-4-6(5)12(10,11)8-7/h1-4H,(H,8,9) CVHZOJJKTDOEJC-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Benzothiazoles (CHEMONTID:0000311) NA (NA) NA (NA) NA (NA) +0403_00421 C7H7NO3 2.251 C1=CC=C(C(=C1)C(=O)NO)O InChI=1S/C7H7NO3/c9-6-4-2-1-3-5(6)7(10)8-11/h1-4,9,11H,(H,8,10) HBROZNQEVUILML-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Benzoic acids and derivatives (CHEMONTID:0000176) Hydroxybenzoic acid derivatives (CHEMONTID:0001248) Salicylic acid and derivatives (CHEMONTID:0000487) +0403_00422 C9H13NO 2.3 CNCCC1=CC=C(C=C1)O InChI=1S/C9H13NO/c1-10-7-6-8-2-4-9(11)5-3-8/h2-5,10-11H,6-7H2,1H3 AXVZFRBSCNEKPQ-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Phenethylamines (CHEMONTID:0000186) NA (NA) NA (NA) +0403_00423 C9H13NO2 2.321 COC1=C(C=CC(=C1)CCN)O InChI=1S/C9H13NO2/c1-12-9-6-7(4-5-10)2-3-8(9)11/h2-3,6,11H,4-5,10H2,1H3 DIVQKHQLANKJQO-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Phenols (CHEMONTID:0000134) Methoxyphenols (CHEMONTID:0000190) NA (NA) NA (NA) +0403_00424 C9H9NO3 2.333 [2H]C1=C(C(=C(C(=C1[2H])[2H])C(=O)NCC(=O)O)[2H])[2H] InChI=1S/C9H9NO3/c11-8(12)6-10-9(13)7-4-2-1-3-5-7/h1-5H,6H2,(H,10,13)(H,11,12)/i1D,2D,3D,4D,5D QIAFMBKCNZACKA-RALIUCGRSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Benzoic acids and derivatives (CHEMONTID:0000176) Benzamides (CHEMONTID:0000178) Hippuric acids and derivatives (CHEMONTID:0000179) +0403_00425 C10H13N5O4 2.344 C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)N InChI=1S/C10H13N5O4/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(18)6(17)4(1-16)19-10/h2-4,6-7,10,16-18H,1H2,(H2,11,12,13)/t4-,6-,7-,10-/m1/s1 OIRDTQYFTABQOQ-KQYNXXCUSA-N Organic compounds (CHEMONTID:0000000) Nucleosides, nucleotides, and analogues (CHEMONTID:0000289) Purine nucleosides (CHEMONTID:0000479) NA (NA) NA (NA) NA (NA) +0403_00426 C8H8O3 2.406 C1=CC=C(C(=C1)CC(=O)O)O InChI=1S/C8H8O3/c9-7-4-2-1-3-6(7)5-8(10)11/h1-4,9H,5H2,(H,10,11) CCVYRRGZDBSHFU-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Phenylacetic acids (CHEMONTID:0000418) 2(hydroxyphenyl)acetic acids (CHEMONTID:0004644) NA (NA) +0403_00427 C10H9NO2 2.406 [2H]C1=C(C(=C2C(=C1[2H])C(=C(N2)[2H])CC(=O)O)[2H])[2H] InChI=1S/C10H9NO2/c12-10(13)5-7-6-11-9-4-2-1-3-8(7)9/h1-4,6,11H,5H2,(H,12,13)/i1D,2D,3D,4D,6D SEOVTRFCIGRIMH-SNOLXCFTSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Indoles and derivatives (CHEMONTID:0000211) Indolyl carboxylic acids and derivatives (CHEMONTID:0001290) Indole-3-acetic acid derivatives (CHEMONTID:0001252) NA (NA) +0403_00428 C7H6O2 2.421 C1=CC(=CC=C1C=O)O InChI=1S/C7H6O2/c8-5-6-1-3-7(9)4-2-6/h1-5,9H RGHHSNMVTDWUBI-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbonyl compounds (CHEMONTID:0001831) Aldehydes (CHEMONTID:0000124) Aryl-aldehydes (CHEMONTID:0003213) +0403_00429 C7H8N2O 2.444 CNC(=O)C1=CN=CC=C1 InChI=1S/C7H8N2O/c1-8-7(10)6-3-2-4-9-5-6/h2-5H,1H3,(H,8,10) ZYVXHFWBYUDDBM-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Pyridines and derivatives (CHEMONTID:0000089) Pyridinecarboxylic acids and derivatives (CHEMONTID:0001322) Pyridinecarboxamides (CHEMONTID:0001326) Nicotinamides (CHEMONTID:0002253) +0403_00430 C9H10N2O4 2.458 C1=CC(=CC=C1C[C@H](C(=O)O)N)[N+](=O)[O-] InChI=1S/C9H10N2O4/c10-8(9(12)13)5-6-1-3-7(4-2-6)11(14)15/h1-4,8H,5,10H2,(H,12,13)/t8-/m1/s1 GTVVZTAFGPQSPC-MRVPVSSYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0403_00431 C10H7NO3 2.476 C1=CC=C2C(=C1)C(=O)C=C(N2)C(=O)O InChI=1S/C10H7NO3/c12-9-5-8(10(13)14)11-7-4-2-1-3-6(7)9/h1-5H,(H,11,12)(H,13,14) HCZHHEIFKROPDY-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Quinolines and derivatives (CHEMONTID:0001253) Quinoline carboxylic acids (CHEMONTID:0002552) NA (NA) NA (NA) +0403_00432 C8H9NO4 2.481 CC1=NC=C(C(=C1O)C(=O)O)CO InChI=1S/C8H9NO4/c1-4-7(11)6(8(12)13)5(3-10)2-9-4/h2,10-11H,3H2,1H3,(H,12,13) HXACOUQIXZGNBF-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Pyridines and derivatives (CHEMONTID:0000089) Pyridinecarboxylic acids and derivatives (CHEMONTID:0001322) Pyridinecarboxylic acids (CHEMONTID:0002414) NA (NA) +0403_00433 C8H9NO2 2.49 CC(=O)NC1=CC=C(C=C1)O InChI=1S/C8H9NO2/c1-6(10)9-7-2-4-8(11)5-3-7/h2-5,11H,1H3,(H,9,10) RZVAJINKPMORJF-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Phenols (CHEMONTID:0000134) 1-hydroxy-2-unsubstituted benzenoids (CHEMONTID:0004646) NA (NA) NA (NA) +0403_00434 C11H12N2O2 2.517 [2H]C1=C(C(=C2C(=C1[2H])C(=C(N2)[2H])C[C@@H](C(=O)O)N)[2H])[2H] InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1/i1D,2D,3D,4D,6D QIVBCDIJIAJPQS-HLTLGYGQSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Indoles and derivatives (CHEMONTID:0000211) Indolyl carboxylic acids and derivatives (CHEMONTID:0001290) NA (NA) NA (NA) +0403_00435 C9H9NO4 2.523 C1=CC=C(C(=C1)C(=O)NCC(=O)O)O InChI=1S/C9H9NO4/c11-7-4-2-1-3-6(7)9(14)10-5-8(12)13/h1-4,11H,5H2,(H,10,14)(H,12,13) ONJSZLXSECQROL-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Benzoic acids and derivatives (CHEMONTID:0000176) Benzamides (CHEMONTID:0000178) Hippuric acids and derivatives (CHEMONTID:0000179) +0403_00436 C6H10O3 2.524 CC(C)CC(=O)C(=O)O InChI=1S/C6H10O3/c1-4(2)3-5(7)6(8)9/h4H,3H2,1-2H3,(H,8,9) BKAJNAXTPSGJCU-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Keto acids and derivatives (CHEMONTID:0000389) Short-chain keto acids and derivatives (CHEMONTID:0001416) NA (NA) NA (NA) +0403_00437 C10H9NO2 2.542 C1=CC=C2C(=C1)C(=CN2)CC(=O)O InChI=1S/C10H9NO2/c12-10(13)5-7-6-11-9-4-2-1-3-8(7)9/h1-4,6,11H,5H2,(H,12,13) SEOVTRFCIGRIMH-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Indoles and derivatives (CHEMONTID:0000211) Indolyl carboxylic acids and derivatives (CHEMONTID:0001290) Indole-3-acetic acid derivatives (CHEMONTID:0001252) NA (NA) +0403_00438 C8H7NO4S 2.551 C1=CC=C2C(=C1)C(=CN2)OS(=O)(=O)O InChI=1S/C8H7NO4S/c10-14(11,12)13-8-5-9-7-4-2-1-3-6(7)8/h1-5,9H,(H,10,11,12) BXFFHSIDQOFMLE-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Organic sulfuric acids and derivatives (CHEMONTID:0000403) Arylsulfates (CHEMONTID:0004258) NA (NA) NA (NA) +0403_00439 C9H10O3 2.557 C1=CC(=CC=C1CCC(=O)O)O InChI=1S/C9H10O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-2,4-5,10H,3,6H2,(H,11,12) NMHMNPHRMNGLLB-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Phenylpropanoic acids (CHEMONTID:0002551) NA (NA) NA (NA) NA (NA) +0403_00440 C11H12N2O2 2.576 C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O)N InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 QIVBCDIJIAJPQS-VIFPVBQESA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Indoles and derivatives (CHEMONTID:0000211) Indolyl carboxylic acids and derivatives (CHEMONTID:0001290) NA (NA) NA (NA) +0403_00441 C11H11NO3 2.582 C1=CC=C2C(=C1)C(=CN2)CC(C(=O)O)O InChI=1S/C11H11NO3/c13-10(11(14)15)5-7-6-12-9-4-2-1-3-8(7)9/h1-4,6,10,12-13H,5H2,(H,14,15) XGILAAMKEQUXLS-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Indoles and derivatives (CHEMONTID:0000211) Indolyl carboxylic acids and derivatives (CHEMONTID:0001290) NA (NA) NA (NA) +0403_00442 C5H10N2O3 2.602 C[C@@H](C(=O)NCC(=O)[O-])[NH3+] InChI=1S/C5H10N2O3/c1-3(6)5(10)7-2-4(8)9/h3H,2,6H2,1H3,(H,7,10)(H,8,9)/t3-/m0/s1 CXISPYVYMQWFLE-VKHMYHEASA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Peptides (CHEMONTID:0000348) Dipeptides (CHEMONTID:0004830) +0403_00443 C13H16N2O4 2.603 C1=CC=C(C=C1)CC(=O)N[C@@H](CCC(=O)N)C(=O)O InChI=1S/C13H16N2O4/c14-11(16)7-6-10(13(18)19)15-12(17)8-9-4-2-1-3-5-9/h1-5,10H,6-8H2,(H2,14,16)(H,15,17)(H,18,19)/t10-/m0/s1 JFLIEFSWGNOPJJ-JTQLQIEISA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0403_00444 C7H8N4O2 2.605 CN1C=NC2=C1C(=O)N(C(=O)N2)C InChI=1S/C7H8N4O2/c1-10-3-8-5-4(10)6(12)11(2)7(13)9-5/h3H,1-2H3,(H,9,13) QUNWUDVFRNGTCO-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Imidazopyrimidines (CHEMONTID:0001797) Purines and purine derivatives (CHEMONTID:0000245) Xanthines (CHEMONTID:0000247) NA (NA) +0403_00445 C10H18N2O3 2.648 C[C@H]1[C@H](NC(=O)N1)CCCCCC(=O)O InChI=1S/C10H18N2O3/c1-7-8(12-10(15)11-7)5-3-2-4-6-9(13)14/h7-8H,2-6H2,1H3,(H,13,14)(H2,11,12,15)/t7-,8+/m0/s1 AUTOLBMXDDTRRT-JGVFFNPUSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Fatty Acyls (CHEMONTID:0003909) Fatty acids and conjugates (CHEMONTID:0000262) Medium-chain fatty acids (CHEMONTID:0003086) NA (NA) +0403_00446 C6H5NO3 2.649 C1=CC(=CC=C1[N+](=O)[O-])O InChI=1S/C6H5NO3/c8-6-3-1-5(2-4-6)7(9)10/h1-4,8H BTJIUGUIPKRLHP-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Phenols (CHEMONTID:0000134) Nitrophenols (CHEMONTID:0000141) NA (NA) NA (NA) +0403_00447 C11H11NO3 2.653 COC1=CC2=C(C=C1)NC=C2CC(=O)O InChI=1S/C11H11NO3/c1-15-8-2-3-10-9(5-8)7(6-12-10)4-11(13)14/h2-3,5-6,12H,4H2,1H3,(H,13,14) COCNDHOPIHDTHK-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Indoles and derivatives (CHEMONTID:0000211) Indolyl carboxylic acids and derivatives (CHEMONTID:0001290) Indole-3-acetic acid derivatives (CHEMONTID:0001252) NA (NA) +0403_00448 C8H8O3 2.667 COC1=C(C=CC(=C1)C=O)O InChI=1S/C8H8O3/c1-11-8-4-6(5-9)2-3-7(8)10/h2-5,10H,1H3 MWOOGOJBHIARFG-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Phenols (CHEMONTID:0000134) Methoxyphenols (CHEMONTID:0000190) NA (NA) NA (NA) +0403_00449 C10H12O4 2.671 COC1=C(C=C(C=C1)CC(=O)O)OC InChI=1S/C10H12O4/c1-13-8-4-3-7(6-10(11)12)5-9(8)14-2/h3-5H,6H2,1-2H3,(H,11,12) WUAXWQRULBZETB-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Methoxybenzenes (CHEMONTID:0004113) Dimethoxybenzenes (CHEMONTID:0004111) NA (NA) +0403_00450 C7H8N4O2 2.701 CN1C2=C(C(=O)N(C1=O)C)NC=N2 InChI=1S/C7H8N4O2/c1-10-5-4(8-3-9-5)6(12)11(2)7(10)13/h3H,1-2H3,(H,8,9) ZFXYFBGIUFBOJW-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Imidazopyrimidines (CHEMONTID:0001797) Purines and purine derivatives (CHEMONTID:0000245) Xanthines (CHEMONTID:0000247) NA (NA) +0403_00451 C7H8O3S 2.713 CC1=CC=C(C=C1)S(=O)(=O)O InChI=1S/C7H8O3S/c1-6-2-4-7(5-3-6)11(8,9)10/h2-5H,1H3,(H,8,9,10) JOXIMZWYDAKGHI-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Benzenesulfonic acids and derivatives (CHEMONTID:0000032) p-Methylbenzenesulfonates (CHEMONTID:0003278) NA (NA) +0403_00452 C27H33N9O15P2 2.721 CC1=CC2=C(C=C1C)N(C3=NC(=O)NC(=O)C3=N2)C[C@@H]([C@@H]([C@@H](COP(=O)(O)OP(=O)(O)OC[C@@H]4[C@H]([C@H]([C@@H](O4)N5C=NC6=C(N=CN=C65)N)O)O)O)O)O InChI=1S/C27H33N9O15P2/c1-10-3-12-13(4-11(10)2)35(24-18(32-12)25(42)34-27(43)33-24)5-14(37)19(39)15(38)6-48-52(44,45)51-53(46,47)49-7-16-20(40)21(41)26(50-16)36-9-31-17-22(28)29-8-30-23(17)36/h3-4,8-9,14-16,19-21,26,37-41H,5-7H2,1-2H3,(H,44,45)(H,46,47)(H2,28,29,30)(H,34,42,43)/t14-,15+,16+,19-,20+,21+,26+/m0/s1 VWWQXMAJTJZDQX-UYBVJOGSSA-N Organic compounds (CHEMONTID:0000000) Nucleosides, nucleotides, and analogues (CHEMONTID:0000289) Flavin nucleotides (CHEMONTID:0001329) NA (NA) NA (NA) NA (NA) +0403_00453 C8H15NO3 2.724 CC(C)C[C@@H](C(=O)O)NC(=O)C InChI=1S/C8H15NO3/c1-5(2)4-7(8(11)12)9-6(3)10/h5,7H,4H2,1-3H3,(H,9,10)(H,11,12)/t7-/m0/s1 WXNXCEHXYPACJF-ZETCQYMHSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0403_00454 C13H16O7 2.728 CC1=CC=C(C=C1)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C(=O)O)O)O)O InChI=1S/C13H16O7/c1-6-2-4-7(5-3-6)19-13-10(16)8(14)9(15)11(20-13)12(17)18/h2-5,8-11,13-16H,1H3,(H,17,18)/t8-,9-,10+,11-,13+/m0/s1 JPAUCQAJHLSMQW-XPORZQOISA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbohydrates and carbohydrate conjugates (CHEMONTID:0000011) Glycosyl compounds (CHEMONTID:0002105) Phenolic glycosides (CHEMONTID:0004165) +0403_00455 C10H11NO3 2.737 C1=CC=C(C=C1)CC(=O)NCC(=O)O InChI=1S/C10H11NO3/c12-9(11-7-10(13)14)6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,11,12)(H,13,14) UTYVDVLMYQPLQB-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0403_00456 C9H10O2 2.743 CC(=O)OCC1=CC=CC=C1 InChI=1S/C9H10O2/c1-8(10)11-7-9-5-3-2-4-6-9/h2-6H,7H2,1H3 QUKGYYKBILRGFE-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Benzyloxycarbonyls (CHEMONTID:0001097) NA (NA) NA (NA) +0403_00457 C15H14O6 2.751 C1[C@@H]([C@H](OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)O InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15+/m0/s1 PFTAWBLQPZVEMU-DZGCQCFKSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Flavonoids (CHEMONTID:0000334) Flavans (CHEMONTID:0000337) Flavan-3-ols (CHEMONTID:0003012) Catechins (CHEMONTID:0001584) +0403_00458 C10H11NO3 2.762 CC1=CC=CC=C1C(=O)NCC(=O)O InChI=1S/C10H11NO3/c1-7-4-2-3-5-8(7)10(14)11-6-9(12)13/h2-5H,6H2,1H3,(H,11,14)(H,12,13) YOEBAVRJHRCKRE-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Benzoic acids and derivatives (CHEMONTID:0000176) Benzamides (CHEMONTID:0000178) Hippuric acids and derivatives (CHEMONTID:0000179) +0403_00459 C10H13N5O3 2.766 C[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)O InChI=1S/C10H13N5O3/c1-4-6(16)7(17)10(18-4)15-3-14-5-8(11)12-2-13-9(5)15/h2-4,6-7,10,16-17H,1H3,(H2,11,12,13)/t4-,6-,7-,10-/m1/s1 XGYIMTFOTBMPFP-KQYNXXCUSA-N Organic compounds (CHEMONTID:0000000) Nucleosides, nucleotides, and analogues (CHEMONTID:0000289) 5'-deoxyribonucleosides (CHEMONTID:0004502) NA (NA) NA (NA) NA (NA) +0403_00460 C8H11NO 2.767 C1=CC=C(C=C1)C(CN)O InChI=1S/C8H11NO/c9-6-8(10)7-4-2-1-3-5-7/h1-5,8,10H,6,9H2 ULSIYEODSMZIPX-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic nitrogen compounds (CHEMONTID:0004707) Organonitrogen compounds (CHEMONTID:0000278) Amines (CHEMONTID:0002449) Aralkylamines (CHEMONTID:0003899) NA (NA) +0403_00461 C13H18O7 2.783 C1=CC=C(C(=C1)CO)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O InChI=1S/C13H18O7/c14-5-7-3-1-2-4-8(7)19-13-12(18)11(17)10(16)9(6-15)20-13/h1-4,9-18H,5-6H2/t9-,10-,11+,12-,13-/m1/s1 NGFMICBWJRZIBI-UJPOAAIJSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbohydrates and carbohydrate conjugates (CHEMONTID:0000011) Glycosyl compounds (CHEMONTID:0002105) Phenolic glycosides (CHEMONTID:0004165) +0403_00462 C7H8O2 2.808 C1=CC(=CC(=C1)O)CO InChI=1S/C7H8O2/c8-5-6-2-1-3-7(9)4-6/h1-4,8-9H,5H2 OKVJCVWFVRATSG-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Benzyl alcohols (CHEMONTID:0000033) NA (NA) NA (NA) +0403_00463 C8H8O4 2.828 COC1=CC(=C(C=C1)O)C(=O)O InChI=1S/C8H8O4/c1-12-5-2-3-7(9)6(4-5)8(10)11/h2-4,9H,1H3,(H,10,11) IZZIWIAOVZOBLF-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Benzoic acids and derivatives (CHEMONTID:0000176) Methoxybenzoic acids and derivatives (CHEMONTID:0002344) M-methoxybenzoic acids and derivatives (CHEMONTID:0002347) +0403_00464 C6H6O2 2.837 C1=CC=C(C(=C1)O)O InChI=1S/C6H6O2/c7-5-3-1-2-4-6(5)8/h1-4,7-8H YCIMNLLNPGFGHC-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Phenols (CHEMONTID:0000134) Benzenediols (CHEMONTID:0001286) Catechols (CHEMONTID:0000135) NA (NA) +0403_00465 C7H8O4S 2.842 CC1=CC=C(C=C1)OS(=O)(=O)O InChI=1S/C7H8O4S/c1-6-2-4-7(5-3-6)11-12(8,9)10/h2-5H,1H3,(H,8,9,10) WGNAKZGUSRVWRH-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Organic sulfuric acids and derivatives (CHEMONTID:0000403) Arylsulfates (CHEMONTID:0004258) Phenylsulfates (CHEMONTID:0002626) NA (NA) +0403_00466 C11H15N5O4 2.879 CN1C=NC2=C(C1=N)N=CN2[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O InChI=1S/C11H15N5O4/c1-15-3-14-10-6(9(15)12)13-4-16(10)11-8(19)7(18)5(2-17)20-11/h3-5,7-8,11-12,17-19H,2H2,1H3/t5-,7-,8-,11-/m1/s1 GFYLSDSUCHVORB-IOSLPCCCSA-N Organic compounds (CHEMONTID:0000000) Nucleosides, nucleotides, and analogues (CHEMONTID:0000289) Purine nucleosides (CHEMONTID:0000479) NA (NA) NA (NA) NA (NA) +0403_00467 C8H9NO 2.893 C1CC2=C(C=CN2)C(=O)C1 InChI=1S/C8H9NO/c10-8-3-1-2-7-6(8)4-5-9-7/h4-5,9H,1-3H2 KASJZXHXXNEULX-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Indoles and derivatives (CHEMONTID:0000211) NA (NA) NA (NA) NA (NA) +0403_00468 C8H7NO 2.904 C1=CC2=C(C=CN2)C=C1O InChI=1S/C8H7NO/c10-7-1-2-8-6(5-7)3-4-9-8/h1-5,9-10H LMIQERWZRIFWNZ-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Indoles and derivatives (CHEMONTID:0000211) Hydroxyindoles (CHEMONTID:0004162) NA (NA) NA (NA) +0403_00469 C11H9NO3 2.905 C1=CC=C2C(=C1)C(=CN2)CC(=O)C(=O)O InChI=1S/C11H9NO3/c13-10(11(14)15)5-7-6-12-9-4-2-1-3-8(7)9/h1-4,6,12H,5H2,(H,14,15) RSTKLPZEZYGQPY-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Indoles and derivatives (CHEMONTID:0000211) Indolyl carboxylic acids and derivatives (CHEMONTID:0001290) NA (NA) NA (NA) +0403_00470 C9H10O3 2.913 C1=CC=C(C(=C1)CCC(=O)O)O InChI=1S/C9H10O3/c10-8-4-2-1-3-7(8)5-6-9(11)12/h1-4,10H,5-6H2,(H,11,12) CJBDUOMQLFKVQC-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Phenylpropanoic acids (CHEMONTID:0002551) NA (NA) NA (NA) NA (NA) +0403_00471 C7H6O4 2.923 C1=CC(=C(C(=C1)O)C(=O)O)O InChI=1S/C7H6O4/c8-4-2-1-3-5(9)6(4)7(10)11/h1-3,8-9H,(H,10,11) AKEUNCKRJATALU-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Benzoic acids and derivatives (CHEMONTID:0000176) Hydroxybenzoic acid derivatives (CHEMONTID:0001248) Salicylic acid and derivatives (CHEMONTID:0000487) +0403_00472 C12H14N2O2 2.937 CC(=O)NCCC1=CNC2=C1C=C(C=C2)O InChI=1S/C12H14N2O2/c1-8(15)13-5-4-9-7-14-12-3-2-10(16)6-11(9)12/h2-3,6-7,14,16H,4-5H2,1H3,(H,13,15) MVAWJSIDNICKHF-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Indoles and derivatives (CHEMONTID:0000211) Hydroxyindoles (CHEMONTID:0004162) NA (NA) NA (NA) +0403_00473 C21H31N3O5 2.942 C1C[C@H](N(C1)C(=O)[C@H](CCCCN)N[C@@H](CCC2=CC=CC=C2)C(=O)O)C(=O)O InChI=1S/C21H31N3O5/c22-13-5-4-9-16(19(25)24-14-6-10-18(24)21(28)29)23-17(20(26)27)12-11-15-7-2-1-3-8-15/h1-3,7-8,16-18,23H,4-6,9-14,22H2,(H,26,27)(H,28,29)/t16-,17-,18-/m0/s1 RLAWWYSOJDYHDC-BZSNNMDCSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Peptides (CHEMONTID:0000348) Dipeptides (CHEMONTID:0004830) +0403_00474 C6H12O2 2.949 CC(C)CCC(=O)O InChI=1S/C6H12O2/c1-5(2)3-4-6(7)8/h5H,3-4H2,1-2H3,(H,7,8) FGKJLKRYENPLQH-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Fatty Acyls (CHEMONTID:0003909) Fatty acids and conjugates (CHEMONTID:0000262) Branched fatty acids (CHEMONTID:0000338) Methyl-branched fatty acids (CHEMONTID:0003544) +0403_00475 C8H15N7O2S3 2.966 C1=C(N=C(S1)N=C(N)N)CSCCC(=NS(=O)(=O)N)N InChI=1S/C8H15N7O2S3/c9-6(15-20(12,16)17)1-2-18-3-5-4-19-8(13-5)14-7(10)11/h4H,1-3H2,(H2,9,15)(H2,12,16,17)(H4,10,11,13,14) XUFQPHANEAPEMJ-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Azoles (CHEMONTID:0000436) Thiazoles (CHEMONTID:0000095) 2,4-disubstituted thiazoles (CHEMONTID:0002634) NA (NA) +0403_00476 C11H13NO3 2.975 CC(=O)N[C@@H](CC1=CC=CC=C1)C(=O)O InChI=1S/C11H13NO3/c1-8(13)12-10(11(14)15)7-9-5-3-2-4-6-9/h2-6,10H,7H2,1H3,(H,12,13)(H,14,15)/t10-/m0/s1 CBQJSKKFNMDLON-JTQLQIEISA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0403_00477 C13H14N2O3 2.981 CC(=O)NC(CC1=CNC2=CC=CC=C21)C(=O)O InChI=1S/C13H14N2O3/c1-8(16)15-12(13(17)18)6-9-7-14-11-5-3-2-4-10(9)11/h2-5,7,12,14H,6H2,1H3,(H,15,16)(H,17,18) DZTHIGRZJZPRDV-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0403_00478 C13H14N2O3 2.981 CC(=O)N[C@H](CC1=CNC2=CC=CC=C21)C(=O)O InChI=1S/C13H14N2O3/c1-8(16)15-12(13(17)18)6-9-7-14-11-5-3-2-4-10(9)11/h2-5,7,12,14H,6H2,1H3,(H,15,16)(H,17,18)/t12-/m1/s1 DZTHIGRZJZPRDV-GFCCVEGCSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0403_00479 C10H7NO2 3.03 C1=CC=C2C(=C1)C=CC(=N2)C(=O)O InChI=1S/C10H7NO2/c12-10(13)9-6-5-7-3-1-2-4-8(7)11-9/h1-6H,(H,12,13) LOAUVZALPPNFOQ-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Quinolines and derivatives (CHEMONTID:0001253) Quinoline carboxylic acids (CHEMONTID:0002552) NA (NA) NA (NA) +0403_00480 C26H42N7O17P3S 3.053 CC(=CC(=O)SCCNC(=O)CCNC(=O)C(C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O)C InChI=1S/C26H42N7O17P3S/c1-14(2)9-17(35)54-8-7-28-16(34)5-6-29-24(38)21(37)26(3,4)11-47-53(44,45)50-52(42,43)46-10-15-20(49-51(39,40)41)19(36)25(48-15)33-13-32-18-22(27)30-12-31-23(18)33/h9,12-13,15,19-21,25,36-37H,5-8,10-11H2,1-4H3,(H,28,34)(H,29,38)(H,42,43)(H,44,45)(H2,27,30,31)(H2,39,40,41)/t15-,19-,20-,21?,25-/m1/s1 BXIPALATIYNHJN-TVCSPYKZSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Fatty Acyls (CHEMONTID:0003909) Fatty acyl thioesters (CHEMONTID:0003327) Acyl CoAs (CHEMONTID:0001090) NA (NA) +0403_00481 C13H21NO3 3.091 CC(C)(C)NC[C@@H](C1=CC(=C(C=C1)O)CO)O InChI=1S/C13H21NO3/c1-13(2,3)14-7-12(17)9-4-5-11(16)10(6-9)8-15/h4-6,12,14-17H,7-8H2,1-3H3/t12-/m0/s1 NDAUXUAQIAJITI-LBPRGKRZSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Benzyl alcohols (CHEMONTID:0000033) NA (NA) NA (NA) +0403_00482 C8H8O3 3.111 CC(=O)OC1=CC=CC(=C1)O InChI=1S/C8H8O3/c1-6(9)11-8-4-2-3-7(10)5-8/h2-5,10H,1H3 ZZPKZRHERLGEKA-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Phenol esters (CHEMONTID:0002319) NA (NA) NA (NA) NA (NA) +0403_00483 C11H11NO2 3.119 C1=CC=C2C(=C1)C(=CN2)CCC(=O)O InChI=1S/C11H11NO2/c13-11(14)6-5-8-7-12-10-4-2-1-3-9(8)10/h1-4,7,12H,5-6H2,(H,13,14) GOLXRNDWAUTYKT-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Indoles and derivatives (CHEMONTID:0000211) Indolyl carboxylic acids and derivatives (CHEMONTID:0001290) NA (NA) NA (NA) +0403_00484 C18H16O8 3.133 C1=CC(=C(C=C1C[C@H](C(=O)O)OC(=O)/C=C/C2=CC(=C(C=C2)O)O)O)O InChI=1S/C18H16O8/c19-12-4-1-10(7-14(12)21)3-6-17(23)26-16(18(24)25)9-11-2-5-13(20)15(22)8-11/h1-8,16,19-22H,9H2,(H,24,25)/b6-3+/t16-/m1/s1 DOUMFZQKYFQNTF-WUTVXBCWSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Cinnamic acids and derivatives (CHEMONTID:0000476) Hydroxycinnamic acids and derivatives (CHEMONTID:0001391) Coumaric acids and derivatives (CHEMONTID:0000059) NA (NA) +0403_00485 C8H8O3 3.141 CC(=O)C1=C(C=C(C=C1)O)O InChI=1S/C8H8O3/c1-5(9)7-3-2-6(10)4-8(7)11/h2-4,10-11H,1H3 SULYEHHGGXARJS-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbonyl compounds (CHEMONTID:0001831) Ketones (CHEMONTID:0000118) Aryl ketones (CHEMONTID:0003670) +0403_00486 C7H6O 3.155 C1=CC=C(C=C1)C=O InChI=1S/C7H6O/c8-6-7-4-2-1-3-5-7/h1-6H HUMNYLRZRPPJDN-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Benzoyl derivatives (CHEMONTID:0000321) NA (NA) NA (NA) +0403_00487 C7H8O 3.158 C1=CC=C(C=C1)CO InChI=1S/C7H8O/c8-6-7-4-2-1-3-5-7/h1-5,8H,6H2 WVDDGKGOMKODPV-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Benzyl alcohols (CHEMONTID:0000033) NA (NA) NA (NA) +0403_00488 C13H14N2O3 3.177 C[C@@H](C(=O)O)NC(=O)CC1=CNC2=CC=CC=C21 InChI=1S/C13H14N2O3/c1-8(13(17)18)15-12(16)6-9-7-14-11-5-3-2-4-10(9)11/h2-5,7-8,14H,6H2,1H3,(H,15,16)(H,17,18)/t8-/m0/s1 FBDCJLXTUCMFLF-QMMMGPOBSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0403_00489 C7H7NO2 3.178 C1=CC=C(C(=C1)C(=O)N)O InChI=1S/C7H7NO2/c8-7(10)5-3-1-2-4-6(5)9/h1-4,9H,(H2,8,10) SKZKKFZAGNVIMN-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Phenols (CHEMONTID:0000134) 1-hydroxy-4-unsubstituted benzenoids (CHEMONTID:0004647) NA (NA) NA (NA) +0403_00490 C8H8O3 3.205 CC1=C(C=CC(=C1)C(=O)O)O InChI=1S/C8H8O3/c1-5-4-6(8(10)11)2-3-7(5)9/h2-4,9H,1H3,(H,10,11) LTFHNKUKQYVHDX-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Benzoic acids and derivatives (CHEMONTID:0000176) Hydroxybenzoic acid derivatives (CHEMONTID:0001248) NA (NA) +0403_00491 C15H14O6 3.207 C1[C@H]([C@H](OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)O InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15-/m1/s1 PFTAWBLQPZVEMU-UKRRQHHQSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Flavonoids (CHEMONTID:0000334) Flavans (CHEMONTID:0000337) Flavan-3-ols (CHEMONTID:0003012) Catechins (CHEMONTID:0001584) +0403_00492 C14H22N2O3 3.217 CC(C)NCC(COC1=CC=C(C=C1)CC(=O)N)O InChI=1S/C14H22N2O3/c1-10(2)16-8-12(17)9-19-13-5-3-11(4-6-13)7-14(15)18/h3-6,10,12,16-17H,7-9H2,1-2H3,(H2,15,18) METKIMKYRPQLGS-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Phenylacetamides (CHEMONTID:0002363) NA (NA) NA (NA) +0403_00493 C6H6N4S 3.226 CSC1=NC=NC2=C1NC=N2 InChI=1S/C6H6N4S/c1-11-6-4-5(8-2-7-4)9-3-10-6/h2-3H,1H3,(H,7,8,9,10) UIJIQXGRFSPYQW-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Imidazopyrimidines (CHEMONTID:0001797) Purines and purine derivatives (CHEMONTID:0000245) 6-thiopurines (CHEMONTID:0003453) NA (NA) +0403_00494 C8H15NO3 3.235 CCCCCC(=O)NCC(=O)O InChI=1S/C8H15NO3/c1-2-3-4-5-7(10)9-6-8(11)12/h2-6H2,1H3,(H,9,10)(H,11,12) UPCKIPHSXMXJOX-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0403_00495 C9H8O2 3.249 C1=CC=C(C=C1)/C=C/C(=O)O InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ WBYWAXJHAXSJNI-VOTSOKGWSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Cinnamic acids and derivatives (CHEMONTID:0000476) Cinnamic acids (CHEMONTID:0002504) NA (NA) NA (NA) +0403_00496 C9H8O2 3.249 C1=CC=C(C=C1)/C=C\C(=O)O InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6- WBYWAXJHAXSJNI-SREVYHEPSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Cinnamic acids and derivatives (CHEMONTID:0000476) Cinnamic acids (CHEMONTID:0002504) NA (NA) NA (NA) +0403_00497 C11H13N3O 3.309 C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)N)N InChI=1S/C11H13N3O/c12-9(11(13)15)5-7-6-14-10-4-2-1-3-8(7)10/h1-4,6,9,14H,5,12H2,(H2,13,15)/t9-/m0/s1 JLSKPBDKNIXMBS-VIFPVBQESA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Indoles and derivatives (CHEMONTID:0000211) Tryptamines and derivatives (CHEMONTID:0000183) NA (NA) NA (NA) +0403_00498 C7H11NO2 3.346 CCC1(CC(=O)NC1=O)C InChI=1S/C7H11NO2/c1-3-7(2)4-5(9)8-6(7)10/h3-4H2,1-2H3,(H,8,9,10) HAPOVYFOVVWLRS-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Pyrrolidines (CHEMONTID:0000218) Pyrrolidones (CHEMONTID:0001158) Pyrrolidine-2-ones (CHEMONTID:0003031) NA (NA) +0403_00499 C10H12N2 3.351 C1=CC=C2C(=C1)C(=CN2)CCN InChI=1S/C10H12N2/c11-6-5-8-7-12-10-4-2-1-3-9(8)10/h1-4,7,12H,5-6,11H2 APJYDQYYACXCRM-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Indoles and derivatives (CHEMONTID:0000211) Tryptamines and derivatives (CHEMONTID:0000183) NA (NA) NA (NA) +0403_00500 C11H13NO3 3.354 C1=CC=C(C=C1)CCC(=O)NCC(=O)O InChI=1S/C11H13NO3/c13-10(12-8-11(14)15)7-6-9-4-2-1-3-5-9/h1-5H,6-8H2,(H,12,13)(H,14,15) YEIQSAXUPKPPBN-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0403_00501 C11H15N5O3S 3.355 CSC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)O InChI=1S/C11H15N5O3S/c1-20-2-5-7(17)8(18)11(19-5)16-4-15-6-9(12)13-3-14-10(6)16/h3-5,7-8,11,17-18H,2H2,1H3,(H2,12,13,14)/t5-,7-,8-,11-/m1/s1 WUUGFSXJNOTRMR-IOSLPCCCSA-N Organic compounds (CHEMONTID:0000000) Nucleosides, nucleotides, and analogues (CHEMONTID:0000289) 5'-deoxyribonucleosides (CHEMONTID:0004502) 5'-deoxy-5'-thionucleosides (CHEMONTID:0004503) NA (NA) NA (NA) +0403_00502 C10H15NO 3.397 CN(C)CCC1=CC=C(C=C1)O InChI=1S/C10H15NO/c1-11(2)8-7-9-3-5-10(12)6-4-9/h3-6,12H,7-8H2,1-2H3 KUBCEEMXQZUPDQ-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Phenethylamines (CHEMONTID:0000186) NA (NA) NA (NA) +0403_00503 C11H14N2O 3.399 COC1=CC2=C(C=C1)NC=C2CCN InChI=1S/C11H14N2O/c1-14-9-2-3-11-10(6-9)8(4-5-12)7-13-11/h2-3,6-7,13H,4-5,12H2,1H3 JTEJPPKMYBDEMY-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Indoles and derivatives (CHEMONTID:0000211) Tryptamines and derivatives (CHEMONTID:0000183) NA (NA) NA (NA) +0403_00504 C8H8O3 3.401 CC1=C(C(=CC=C1)C(=O)O)O InChI=1S/C8H8O3/c1-5-3-2-4-6(7(5)9)8(10)11/h2-4,9H,1H3,(H,10,11) WHSXTWFYRGOBGO-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Benzoic acids and derivatives (CHEMONTID:0000176) Hydroxybenzoic acid derivatives (CHEMONTID:0001248) Salicylic acid and derivatives (CHEMONTID:0000487) +0403_00505 C17H20N4O6 3.437 CC1=CC2=C(C=C1C)N(C3=NC(=O)NC(=O)C3=N2)C[C@@H]([C@@H]([C@@H](CO)O)O)O InChI=1S/C17H20N4O6/c1-7-3-9-10(4-8(7)2)21(5-11(23)14(25)12(24)6-22)15-13(18-9)16(26)20-17(27)19-15/h3-4,11-12,14,22-25H,5-6H2,1-2H3,(H,20,26,27)/t11-,12+,14-/m0/s1 AUNGANRZJHBGPY-SCRDCRAPSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Pteridines and derivatives (CHEMONTID:0000109) Alloxazines and isoalloxazines (CHEMONTID:0000384) Flavins (CHEMONTID:0001249) NA (NA) +0403_00506 C11H11NO3 3.441 C1=CC=C(C=C1)/C=C/C(=O)NCC(=O)O InChI=1S/C11H11NO3/c13-10(12-8-11(14)15)7-6-9-4-2-1-3-5-9/h1-7H,8H2,(H,12,13)(H,14,15)/b7-6+ YAADMLWHGMUGQL-VOTSOKGWSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0403_00507 C13H21N3O 3.445 CCN(CC)CCNC(=O)C1=CC=C(C=C1)N InChI=1S/C13H21N3O/c1-3-16(4-2)10-9-15-13(17)11-5-7-12(14)8-6-11/h5-8H,3-4,9-10,14H2,1-2H3,(H,15,17) REQCZEXYDRLIBE-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Benzoic acids and derivatives (CHEMONTID:0000176) Aminobenzoic acids and derivatives (CHEMONTID:0000281) Aminobenzamides (CHEMONTID:0001917) +0403_00508 C10H10N2O 3.465 C1=CC=C2C(=C1)C(=CN2)CC(=O)N InChI=1S/C10H10N2O/c11-10(13)5-7-6-12-9-4-2-1-3-8(7)9/h1-4,6,12H,5H2,(H2,11,13) ZOAMBXDOGPRZLP-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Indoles and derivatives (CHEMONTID:0000211) Indoles (CHEMONTID:0002497) 3-alkylindoles (CHEMONTID:0004196) NA (NA) +0403_00509 C7H6O2 3.466 C1=CC(=CC(=C1)O)C=O InChI=1S/C7H6O2/c8-5-6-2-1-3-7(9)4-6/h1-5,9H IAVREABSGIHHMO-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbonyl compounds (CHEMONTID:0001831) Aldehydes (CHEMONTID:0000124) Aryl-aldehydes (CHEMONTID:0003213) +0403_00510 C15H10O8 3.468 C1=C(C=C(C(=C1O)O)O)C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O InChI=1S/C15H10O8/c16-6-3-7(17)11-10(4-6)23-15(14(22)13(11)21)5-1-8(18)12(20)9(19)2-5/h1-4,16-20,22H IKMDFBPHZNJCSN-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Flavonoids (CHEMONTID:0000334) Flavones (CHEMONTID:0001615) Flavonols (CHEMONTID:0001136) NA (NA) +0403_00511 C10H16N6S 3.507 CC1=C(N=CN1)CSCCNC(=NC)NC#N InChI=1S/C10H16N6S/c1-8-9(16-7-15-8)5-17-4-3-13-10(12-2)14-6-11/h7H,3-5H2,1-2H3,(H,15,16)(H2,12,13,14) AQIXAKUUQRKLND-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Azoles (CHEMONTID:0000436) Imidazoles (CHEMONTID:0000078) NA (NA) NA (NA) +0403_00512 C11H14N2 3.532 CNCCC1=CNC2=CC=CC=C21 InChI=1S/C11H14N2/c1-12-7-6-9-8-13-11-5-3-2-4-10(9)11/h2-5,8,12-13H,6-7H2,1H3 NCIKQJBVUNUXLW-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Indoles and derivatives (CHEMONTID:0000211) Tryptamines and derivatives (CHEMONTID:0000183) NA (NA) NA (NA) +0403_00513 C21H24O10 3.554 C1=CC(=CC=C1CCC(=O)C2=C(C=C(C=C2O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O)O InChI=1S/C21H24O10/c22-9-16-18(27)19(28)20(29)21(31-16)30-15-8-12(24)7-14(26)17(15)13(25)6-3-10-1-4-11(23)5-2-10/h1-2,4-5,7-8,16,18-24,26-29H,3,6,9H2/t16-,18-,19+,20-,21-/m1/s1 IOUVKUPGCMBWBT-QNDFHXLGSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Flavonoids (CHEMONTID:0000334) Flavonoid glycosides (CHEMONTID:0001111) Flavonoid O-glycosides (CHEMONTID:0001583) NA (NA) +0403_00514 C8H9NO 3.622 C1=CC=C(C=C1)CNC=O InChI=1S/C8H9NO/c10-7-9-6-8-4-2-1-3-5-8/h1-5,7H,6H2,(H,9,10) IIBOGKHTXBPGEI-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) NA (NA) NA (NA) NA (NA) +0403_00515 C12H13NO2 3.664 C1=CC=C2C(=C1)C(=CN2)CCCC(=O)O InChI=1S/C12H13NO2/c14-12(15)7-3-4-9-8-13-11-6-2-1-5-10(9)11/h1-2,5-6,8,13H,3-4,7H2,(H,14,15) JTEDVYBZBROSJT-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Indoles and derivatives (CHEMONTID:0000211) Indoles (CHEMONTID:0002497) 3-alkylindoles (CHEMONTID:0004196) NA (NA) +0403_00516 C14H18N2O5 3.694 COC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CC(=O)O)N InChI=1S/C14H18N2O5/c1-21-14(20)11(7-9-5-3-2-4-6-9)16-13(19)10(15)8-12(17)18/h2-6,10-11H,7-8,15H2,1H3,(H,16,19)(H,17,18)/t10-,11-/m0/s1 IAOZJIPTCAWIRG-QWRGUYRKSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Peptides (CHEMONTID:0000348) NA (NA) +0403_00517 C36H38N4O8 3.696 CC1=C(C2=CC3=C(C(=C(N3)C=C4C(=C(C(=N4)C=C5C(=C(C(=N5)C=C1N2)C)CCC(=O)O)C)CCC(=O)O)C)CCC(=O)O)CCC(=O)O InChI=1S/C36H38N4O8/c1-17-21(5-9-33(41)42)29-14-27-19(3)22(6-10-34(43)44)30(39-27)15-28-20(4)24(8-12-36(47)48)32(40-28)16-31-23(7-11-35(45)46)18(2)26(38-31)13-25(17)37-29/h13-16,38,40H,5-12H2,1-4H3,(H,41,42)(H,43,44)(H,45,46)(H,47,48) XNBNKCLBGTWWSD-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Tetrapyrroles and derivatives (CHEMONTID:0001455) Porphyrins (CHEMONTID:0000212) NA (NA) NA (NA) +0403_00518 C16H19N3O4S 3.7 CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)NC(=O)[C@@H](C3=CC=CC=C3)N)C(=O)O)C InChI=1S/C16H19N3O4S/c1-16(2)11(15(22)23)19-13(21)10(14(19)24-16)18-12(20)9(17)8-6-4-3-5-7-8/h3-7,9-11,14H,17H2,1-2H3,(H,18,20)(H,22,23)/t9-,10-,11+,14-/m1/s1 AVKUERGKIZMTKX-NJBDSQKTSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Lactams (CHEMONTID:0000160) Beta lactams (CHEMONTID:0000162) Penams (CHEMONTID:0000172) Penicillins (CHEMONTID:0000174) +0403_00519 C12H21N5O2S2 3.728 CN/C(=C\[N+](=O)[O-])/NCCSCC1=CSC(=N1)CN(C)C InChI=1S/C12H21N5O2S2/c1-13-11(6-17(18)19)14-4-5-20-8-10-9-21-12(15-10)7-16(2)3/h6,9,13-14H,4-5,7-8H2,1-3H3/b11-6+ SGXXNSQHWDMGGP-IZZDOVSWSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Azoles (CHEMONTID:0000436) Thiazoles (CHEMONTID:0000095) 2,4-disubstituted thiazoles (CHEMONTID:0002634) NA (NA) +0403_00520 C7H8O2 3.735 CC1=CC(=C(C=C1)O)O InChI=1S/C7H8O2/c1-5-2-3-6(8)7(9)4-5/h2-4,8-9H,1H3 ZBCATMYQYDCTIZ-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Phenols (CHEMONTID:0000134) Benzenediols (CHEMONTID:0001286) Catechols (CHEMONTID:0000135) NA (NA) +0403_00521 C8H7NO 3.748 C1=CC=C2C(=C1)C(=CN2)O InChI=1S/C8H7NO/c10-8-5-9-7-4-2-1-3-6(7)8/h1-5,9-10H PCKPVGOLPKLUHR-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Indoles and derivatives (CHEMONTID:0000211) Hydroxyindoles (CHEMONTID:0004162) NA (NA) NA (NA) +0403_00522 C10H12O2 3.816 CCC(C1=CC=CC=C1)C(=O)O InChI=1S/C10H12O2/c1-2-9(10(11)12)8-6-4-3-5-7-8/h3-7,9H,2H2,1H3,(H,11,12) OFJWFSNDPCAWDK-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Phenylpropanes (CHEMONTID:0002811) NA (NA) NA (NA) +0403_00523 C11H17NO3 3.882 CC(C(C1=C(C=CC(=C1)OC)OC)O)N InChI=1S/C11H17NO3/c1-7(12)11(13)9-6-8(14-2)4-5-10(9)15-3/h4-7,11,13H,12H2,1-3H3 WJAJPNHVVFWKKL-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Methoxybenzenes (CHEMONTID:0004113) Dimethoxybenzenes (CHEMONTID:0004111) NA (NA) +0403_00524 C7H8O2 3.883 CC1=C(C(=CC=C1)O)O InChI=1S/C7H8O2/c1-5-3-2-4-6(8)7(5)9/h2-4,8-9H,1H3 PGSWEKYNAOWQDF-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Phenols (CHEMONTID:0000134) Benzenediols (CHEMONTID:0001286) Catechols (CHEMONTID:0000135) NA (NA) +0403_00525 C10H12O2 3.884 C1=CC=C(C=C1)CCCC(=O)O InChI=1S/C10H12O2/c11-10(12)8-4-7-9-5-2-1-3-6-9/h1-3,5-6H,4,7-8H2,(H,11,12) OBKXEAXTFZPCHS-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) NA (NA) NA (NA) NA (NA) +0403_00526 C10H20O3 3.959 C(CCCCC(=O)O)CCCCO InChI=1S/C10H20O3/c11-9-7-5-3-1-2-4-6-8-10(12)13/h11H,1-9H2,(H,12,13) YJCJVMMDTBEITC-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Hydroxy acids and derivatives (CHEMONTID:0000472) Medium-chain hydroxy acids and derivatives (CHEMONTID:0000299) NA (NA) NA (NA) +0403_00527 C15H23N3O4S 3.988 CCN1CCCC1CNC(=O)C2=C(C=CC(=C2)S(=O)(=O)N)OC InChI=1S/C15H23N3O4S/c1-3-18-8-4-5-11(18)10-17-15(19)13-9-12(23(16,20)21)6-7-14(13)22-2/h6-7,9,11H,3-5,8,10H2,1-2H3,(H,17,19)(H2,16,20,21) BGRJTUBHPOOWDU-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Benzenesulfonamides (CHEMONTID:0000031) NA (NA) NA (NA) +0403_00528 C9H10O3 3.996 COC(=O)CC1=CC=C(C=C1)O InChI=1S/C9H10O3/c1-12-9(11)6-7-2-4-8(10)5-3-7/h2-5,10H,6H2,1H3 XGDZEDRBLVIUMX-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Phenols (CHEMONTID:0000134) 1-hydroxy-2-unsubstituted benzenoids (CHEMONTID:0004646) NA (NA) NA (NA) +0403_00529 C8H14O2S2 4.025 C1CSS[C@@H]1CCCCC(=O)O InChI=1S/C8H14O2S2/c9-8(10)4-2-1-3-7-5-6-11-12-7/h7H,1-6H2,(H,9,10)/t7-/m1/s1 AGBQKNBQESQNJD-SSDOTTSWSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Dithiolanes (CHEMONTID:0000484) Lipoic acids and derivatives (CHEMONTID:0001116) NA (NA) NA (NA) +0403_00530 C9H7NO 4.039 C1=CC2=C(C(=C1)O)N=CC=C2 InChI=1S/C9H7NO/c11-8-5-1-3-7-4-2-6-10-9(7)8/h1-6,11H MCJGNVYPOGVAJF-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Quinolines and derivatives (CHEMONTID:0001253) 8-hydroxyquinolines (CHEMONTID:0003953) NA (NA) NA (NA) +0403_00531 C9H7NO 4.039 C1=CC=C2C(=C1)C(=CN2)C=O InChI=1S/C9H7NO/c11-6-7-5-10-9-4-2-1-3-8(7)9/h1-6,10H OLNJUISKUQQNIM-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Indoles and derivatives (CHEMONTID:0000211) Indoles (CHEMONTID:0002497) NA (NA) NA (NA) +0403_00532 C13H16N2O2 4.045 CC(=O)NCCC1=CNC2=C1C=C(C=C2)OC InChI=1S/C13H16N2O2/c1-9(16)14-6-5-10-8-15-13-4-3-11(17-2)7-12(10)13/h3-4,7-8,15H,5-6H2,1-2H3,(H,14,16) DRLFMBDRBRZALE-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Indoles and derivatives (CHEMONTID:0000211) Indoles (CHEMONTID:0002497) 3-alkylindoles (CHEMONTID:0004196) NA (NA) +0403_00533 C13H22N4O3S 4.122 CN/C(=C\[N+](=O)[O-])/NCCSCC1=CC=C(O1)CN(C)C InChI=1S/C13H22N4O3S/c1-14-13(9-17(18)19)15-6-7-21-10-12-5-4-11(20-12)8-16(2)3/h4-5,9,14-15H,6-8,10H2,1-3H3/b13-9+ VMXUWOKSQNHOCA-UKTHLTGXSA-N Organic compounds (CHEMONTID:0000000) Organic nitrogen compounds (CHEMONTID:0004707) Organonitrogen compounds (CHEMONTID:0000278) Amines (CHEMONTID:0002449) Aralkylamines (CHEMONTID:0003899) NA (NA) +0403_00534 C8H10O3 4.143 COC1=CC(=CC(=C1)O)OC InChI=1S/C8H10O3/c1-10-7-3-6(9)4-8(5-7)11-2/h3-5,9H,1-2H3 XQDNFAMOIPNVES-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Phenols (CHEMONTID:0000134) Methoxyphenols (CHEMONTID:0000190) NA (NA) NA (NA) +0403_00535 C7H14O2 4.15 CCCCCCC(=O)O InChI=1S/C7H14O2/c1-2-3-4-5-6-7(8)9/h2-6H2,1H3,(H,8,9) MNWFXJYAOYHMED-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Fatty Acyls (CHEMONTID:0003909) Fatty acids and conjugates (CHEMONTID:0000262) Medium-chain fatty acids (CHEMONTID:0003086) NA (NA) +0403_00536 C14H12O3 4.157 C1=CC(=CC=C1/C=C/C2=CC(=CC(=C2)O)O)O InChI=1S/C14H12O3/c15-12-5-3-10(4-6-12)1-2-11-7-13(16)9-14(17)8-11/h1-9,15-17H/b2-1+ LUKBXSAWLPMMSZ-OWOJBTEDSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Stilbenes (CHEMONTID:0000253) NA (NA) NA (NA) NA (NA) +0403_00537 C9H10O4 4.197 COC1=C(C=CC(=C1)C(=O)OC)O InChI=1S/C9H10O4/c1-12-8-5-6(9(11)13-2)3-4-7(8)10/h3-5,10H,1-2H3 BVWTXUYLKBHMOX-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Benzoic acids and derivatives (CHEMONTID:0000176) Methoxybenzoic acids and derivatives (CHEMONTID:0002344) M-methoxybenzoic acids and derivatives (CHEMONTID:0002347) +0403_00538 C8H16O3 4.199 CCCCCCC(C(=O)O)O InChI=1S/C8H16O3/c1-2-3-4-5-6-7(9)8(10)11/h7,9H,2-6H2,1H3,(H,10,11) JKRDADVRIYVCCY-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Fatty Acyls (CHEMONTID:0003909) Fatty acids and conjugates (CHEMONTID:0000262) Medium-chain fatty acids (CHEMONTID:0003086) NA (NA) +0403_00539 C10H11NO 4.218 C1=CC=C2C(=C1)C(=CN2)CCO InChI=1S/C10H11NO/c12-6-5-8-7-11-10-4-2-1-3-9(8)10/h1-4,7,11-12H,5-6H2 MBBOMCVGYCRMEA-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Indoles and derivatives (CHEMONTID:0000211) Indoles (CHEMONTID:0002497) 3-alkylindoles (CHEMONTID:0004196) NA (NA) +0403_00540 C28H34O15 4.263 CC1C(C(C(C(O1)OC2C(C(C(OC2OC3=CC(=C4C(=O)CC(OC4=C3)C5=CC(=C(C=C5)OC)O)O)CO)O)O)O)O)O InChI=1S/C28H34O15/c1-10-21(33)23(35)25(37)27(39-10)43-26-24(36)22(34)19(9-29)42-28(26)40-12-6-14(31)20-15(32)8-17(41-18(20)7-12)11-3-4-16(38-2)13(30)5-11/h3-7,10,17,19,21-31,33-37H,8-9H2,1-2H3 ARGKVCXINMKCAZ-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Flavonoids (CHEMONTID:0000334) Flavonoid glycosides (CHEMONTID:0001111) Flavonoid O-glycosides (CHEMONTID:0001583) Flavonoid-7-O-glycosides (CHEMONTID:0003533) +0403_00541 C10H9NO 4.292 C1=CC=C2C(=C1)C(=CN2)CC=O InChI=1S/C10H9NO/c12-6-5-8-7-11-10-4-2-1-3-9(8)10/h1-4,6-7,11H,5H2 WHOOUMGHGSPMGR-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Indoles and derivatives (CHEMONTID:0000211) Indoles (CHEMONTID:0002497) 3-alkylindoles (CHEMONTID:0004196) NA (NA) +0403_00542 C7H7NO3 4.31 CC1=CC(=C(C=C1)O)[N+](=O)[O-] InChI=1S/C7H7NO3/c1-5-2-3-7(9)6(4-5)8(10)11/h2-4,9H,1H3 SYDNSSSQVSOXTN-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Phenols (CHEMONTID:0000134) Nitrophenols (CHEMONTID:0000141) NA (NA) NA (NA) +0403_00543 C11H8O3 4.327 C1=CC=C2C(=C1)C=CC(=C2O)C(=O)O InChI=1S/C11H8O3/c12-10-8-4-2-1-3-7(8)5-6-9(10)11(13)14/h1-6,12H,(H,13,14) SJJCQDRGABAVBB-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Naphthalenes (CHEMONTID:0000023) Naphthalenecarboxylic acids and derivatives (CHEMONTID:0001871) Naphthalenecarboxylic acids (CHEMONTID:0002421) NA (NA) +0403_00544 C8H16O2 4.333 CCCC(CCC)C(=O)O InChI=1S/C8H16O2/c1-3-5-7(6-4-2)8(9)10/h7H,3-6H2,1-2H3,(H,9,10) NIJJYAXOARWZEE-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Fatty Acyls (CHEMONTID:0003909) Fatty acids and conjugates (CHEMONTID:0000262) Branched fatty acids (CHEMONTID:0000338) Methyl-branched fatty acids (CHEMONTID:0003544) +0403_00545 C10H8N2 4.439 C1=CC=C2C(=C1)C(=CN2)CC#N InChI=1S/C10H8N2/c11-6-5-8-7-12-10-4-2-1-3-9(8)10/h1-4,7,12H,5H2 DMCPFOBLJMLSNX-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Indoles and derivatives (CHEMONTID:0000211) Indoles (CHEMONTID:0002497) 3-alkylindoles (CHEMONTID:0004196) NA (NA) +0403_00546 C12H18N2O3S 4.442 CCCCNC(=O)NS(=O)(=O)C1=CC=C(C=C1)C InChI=1S/C12H18N2O3S/c1-3-4-9-13-12(15)14-18(16,17)11-7-5-10(2)6-8-11/h5-8H,3-4,9H2,1-2H3,(H2,13,14,15) JLRGJRBPOGGCBT-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Benzenesulfonamides (CHEMONTID:0000031) NA (NA) NA (NA) +0403_00547 C9H9NO 4.444 CC1C2=CC=CC=C2NC1=O InChI=1S/C9H9NO/c1-6-7-4-2-3-5-8(7)10-9(6)11/h2-6H,1H3,(H,10,11) BBZCPUCZKLTAJQ-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Indoles and derivatives (CHEMONTID:0000211) Indolines (CHEMONTID:0001146) NA (NA) NA (NA) +0403_00548 C11H14O2 4.448 C1=CC=C(C=C1)CCCCC(=O)O InChI=1S/C11H14O2/c12-11(13)9-5-4-8-10-6-2-1-3-7-10/h1-3,6-7H,4-5,8-9H2,(H,12,13) BYHDDXPKOZIZRV-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Fatty Acyls (CHEMONTID:0003909) Fatty acids and conjugates (CHEMONTID:0000262) Medium-chain fatty acids (CHEMONTID:0003086) NA (NA) +0403_00549 C16H29N3O6S 4.462 CCCCCCSC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N InChI=1S/C16H29N3O6S/c1-2-3-4-5-8-26-10-12(15(23)18-9-14(21)22)19-13(20)7-6-11(17)16(24)25/h11-12H,2-10,17H2,1H3,(H,18,23)(H,19,20)(H,21,22)(H,24,25)/t11-,12-/m0/s1 HXJDWCWJDCOHDG-RYUDHWBXSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Peptides (CHEMONTID:0000348) Oligopeptides (CHEMONTID:0004831) +0403_00550 C9H11NO2 4.514 CCOC(=O)C1=CC=C(C=C1)N InChI=1S/C9H11NO2/c1-2-12-9(11)7-3-5-8(10)6-4-7/h3-6H,2,10H2,1H3 BLFLLBZGZJTVJG-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Benzoic acids and derivatives (CHEMONTID:0000176) Benzoic acid esters (CHEMONTID:0001350) NA (NA) +0403_00551 C18H28N2O4 4.607 CCCC(=O)NC1=CC(=C(C=C1)OCC(CNC(C)C)O)C(=O)C InChI=1S/C18H28N2O4/c1-5-6-18(23)20-14-7-8-17(16(9-14)13(4)21)24-11-15(22)10-19-12(2)3/h7-9,12,15,19,22H,5-6,10-11H2,1-4H3,(H,20,23) GOEMGAFJFRBGGG-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbonyl compounds (CHEMONTID:0001831) Ketones (CHEMONTID:0000118) Aryl ketones (CHEMONTID:0003670) +0403_00552 C24H29N5O3 4.612 CCCCC(=O)N(CC1=CC=C(C=C1)C2=CC=CC=C2C3=NNN=N3)[C@@H](C(C)C)C(=O)O InChI=1S/C24H29N5O3/c1-4-5-10-21(30)29(22(16(2)3)24(31)32)15-17-11-13-18(14-12-17)19-8-6-7-9-20(19)23-25-27-28-26-23/h6-9,11-14,16,22H,4-5,10,15H2,1-3H3,(H,31,32)(H,25,26,27,28)/t22-/m0/s1 ACWBQPMHZXGDFX-QFIPXVFZSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0403_00553 C8H15NOS2 4.651 C1CSSC1CCCCC(=O)N InChI=1S/C8H15NOS2/c9-8(10)4-2-1-3-7-5-6-11-12-7/h7H,1-6H2,(H2,9,10) FCCDDURTIIUXBY-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Dithiolanes (CHEMONTID:0000484) Lipoamides (CHEMONTID:0001154) NA (NA) NA (NA) +0403_00554 C16H14O3 4.653 CC(C1=CC(=CC=C1)C(=O)C2=CC=CC=C2)C(=O)O InChI=1S/C16H14O3/c1-11(16(18)19)13-8-5-9-14(10-13)15(17)12-6-3-2-4-7-12/h2-11H,1H3,(H,18,19) DKYWVDODHFEZIM-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Benzophenones (CHEMONTID:0000120) NA (NA) NA (NA) +0403_00555 C18H24O3 4.664 C[C@]12CC[C@H]3[C@H]([C@@H]1C[C@H]([C@@H]2O)O)CCC4=C3C=CC(=C4)O InChI=1S/C18H24O3/c1-18-7-6-13-12-5-3-11(19)8-10(12)2-4-14(13)15(18)9-16(20)17(18)21/h3,5,8,13-17,19-21H,2,4,6-7,9H2,1H3/t13-,14-,15+,16-,17+,18+/m1/s1 PROQIPRRNZUXQM-ZXXIGWHRSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Steroids and steroid derivatives (CHEMONTID:0000258) Estrane steroids (CHEMONTID:0001466) Estrogens and derivatives (CHEMONTID:0003570) NA (NA) +0403_00556 C8H16O2 4.685 [2H]C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C(=O)O InChI=1S/C8H16O2/c1-2-3-4-5-6-7-8(9)10/h2-7H2,1H3,(H,9,10)/i1D3,2D2,3D2,4D2,5D2,6D2,7D2 WWZKQHOCKIZLMA-PMELWRBQSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Fatty Acyls (CHEMONTID:0003909) Fatty acids and conjugates (CHEMONTID:0000262) Medium-chain fatty acids (CHEMONTID:0003086) NA (NA) +0403_00557 C10H19NO3 4.737 CCCCCCCC(=O)NCC(=O)O InChI=1S/C10H19NO3/c1-2-3-4-5-6-7-9(12)11-8-10(13)14/h2-8H2,1H3,(H,11,12)(H,13,14) SAVLIIGUQOSOEP-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0403_00558 C8H7N 4.768 C1=CC=C2C(=C1)C=CN2 InChI=1S/C8H7N/c1-2-4-8-7(3-1)5-6-9-8/h1-6,9H SIKJAQJRHWYJAI-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Indoles and derivatives (CHEMONTID:0000211) Indoles (CHEMONTID:0002497) NA (NA) NA (NA) +0403_00559 C10H13N5 4.773 CC(=CCNC1=NC=NC2=C1NC=N2)C InChI=1S/C10H13N5/c1-7(2)3-4-11-9-8-10(13-5-12-8)15-6-14-9/h3,5-6H,4H2,1-2H3,(H2,11,12,13,14,15) HYVABZIGRDEKCD-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Imidazopyrimidines (CHEMONTID:0001797) Purines and purine derivatives (CHEMONTID:0000245) 6-aminopurines (CHEMONTID:0002987) 6-alkylaminopurines (CHEMONTID:0003454) +0403_00560 C9H10N2 4.791 CC1=CC2=C(C=C1C)N=CN2 InChI=1S/C9H10N2/c1-6-3-8-9(4-7(6)2)11-5-10-8/h3-5H,1-2H3,(H,10,11) LJUQGASMPRMWIW-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Benzimidazoles (CHEMONTID:0000294) NA (NA) NA (NA) NA (NA) +0403_00561 C8H16O2 4.796 CCCCCCCC(=O)O InChI=1S/C8H16O2/c1-2-3-4-5-6-7-8(9)10/h2-7H2,1H3,(H,9,10) WWZKQHOCKIZLMA-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Fatty Acyls (CHEMONTID:0003909) Fatty acids and conjugates (CHEMONTID:0000262) Medium-chain fatty acids (CHEMONTID:0003086) NA (NA) +0403_00562 C13H16N2O2 4.854 CCOC(=O)[C@H](CC1=CNC2=CC=CC=C21)N InChI=1S/C13H16N2O2/c1-2-17-13(16)11(14)7-9-8-15-12-6-4-3-5-10(9)12/h3-6,8,11,15H,2,7,14H2,1H3/t11-/m0/s1 DABYEOZXRSTEGL-NSHDSACASA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0403_00563 C12H24O3 4.874 C(CCCCCC(=O)O)CCCCCO InChI=1S/C12H24O3/c13-11-9-7-5-3-1-2-4-6-8-10-12(14)15/h13H,1-11H2,(H,14,15) ZDHCZVWCTKTBRY-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Hydroxy acids and derivatives (CHEMONTID:0000472) Medium-chain hydroxy acids and derivatives (CHEMONTID:0000299) NA (NA) NA (NA) +0403_00564 C11H11NO2 4.883 COC(=O)CC1=CNC2=CC=CC=C21 InChI=1S/C11H11NO2/c1-14-11(13)6-8-7-12-10-5-3-2-4-9(8)10/h2-5,7,12H,6H2,1H3 KTHADMDGDNYQRX-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Indoles and derivatives (CHEMONTID:0000211) Indolyl carboxylic acids and derivatives (CHEMONTID:0001290) Indole-3-acetic acid derivatives (CHEMONTID:0001252) NA (NA) +0403_00565 C21H28O5 4.903 C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@H]2C(=O)C[C@]4([C@H]3CC[C@@]4(C(=O)CO)O)C InChI=1S/C21H28O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h9,14-15,18,22,26H,3-8,10-11H2,1-2H3/t14-,15-,18+,19-,20-,21-/m0/s1 MFYSYFVPBJMHGN-ZPOLXVRWSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Steroids and steroid derivatives (CHEMONTID:0000258) Hydroxysteroids (CHEMONTID:0001295) 21-hydroxysteroids (CHEMONTID:0003095) NA (NA) +0403_00566 C16H12O4 4.905 COC1=CC=C(C=C1)C2=COC3=C(C2=O)C=CC(=C3)O InChI=1S/C16H12O4/c1-19-12-5-2-10(3-6-12)14-9-20-15-8-11(17)4-7-13(15)16(14)18/h2-9,17H,1H3 HKQYGTCOTHHOMP-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Isoflavonoids (CHEMONTID:0002506) O-methylated isoflavonoids (CHEMONTID:0002586) 4'-O-methylated isoflavonoids (CHEMONTID:0002606) 4'-O-methylisoflavones (CHEMONTID:0002687) +0403_00567 C15H29NO4 4.953 CCCCCCCC(=O)O[C@H](CC(=O)[O-])C[N+](C)(C)C InChI=1S/C15H29NO4/c1-5-6-7-8-9-10-15(19)20-13(11-14(17)18)12-16(2,3)4/h13H,5-12H2,1-4H3/t13-/m1/s1 CXTATJFJDMJMIY-CYBMUJFWSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Fatty Acyls (CHEMONTID:0003909) Fatty acid esters (CHEMONTID:0000324) Acyl carnitines (CHEMONTID:0001095) NA (NA) +0403_00568 C24H40O5 4.999 C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2[C@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)O)C InChI=1S/C24H40O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-20,22,25-27H,4-12H2,1-3H3,(H,28,29)/t13-,14+,15-,16-,17+,18+,19+,20+,22+,23+,24-/m1/s1 BHQCQFFYRZLCQQ-UTLSPDKDSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Steroids and steroid derivatives (CHEMONTID:0000258) Bile acids, alcohols and derivatives (CHEMONTID:0001445) Hydroxy bile acids, alcohols and derivatives (CHEMONTID:0002194) Trihydroxy bile acids, alcohols and derivatives (CHEMONTID:0001104) +0403_00569 C21H30O5 5.074 C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@H]2[C@H](C[C@]4([C@H]3CC[C@]4(C(=O)CO)O)C)O InChI=1S/C21H30O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h9,14-16,18,22,24,26H,3-8,10-11H2,1-2H3/t14-,15-,16-,18+,19-,20-,21+/m0/s1 JYGXADMDTFJGBT-CZFMHFDVSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Steroids and steroid derivatives (CHEMONTID:0000258) Hydroxysteroids (CHEMONTID:0001295) 21-hydroxysteroids (CHEMONTID:0003095) NA (NA) +0403_00570 C16H13NO3S 5.164 C1=CC=C(C=C1)NC2=CC=CC3=C2C(=CC=C3)S(=O)(=O)O InChI=1S/C16H13NO3S/c18-21(19,20)15-11-5-7-12-6-4-10-14(16(12)15)17-13-8-2-1-3-9-13/h1-11,17H,(H,18,19,20) FWEOQOXTVHGIFQ-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Naphthalenes (CHEMONTID:0000023) Naphthalene sulfonic acids and derivatives (CHEMONTID:0003597) Naphthalene sulfonates (CHEMONTID:0003310) 1-naphthalene sulfonates (CHEMONTID:0003600) +0403_00571 C10H12O3 5.222 CCCOC(=O)C1=CC=C(C=C1)O InChI=1S/C10H12O3/c1-2-7-13-10(12)8-3-5-9(11)6-4-8/h3-6,11H,2,7H2,1H3 QELSKZZBTMNZEB-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Benzoic acids and derivatives (CHEMONTID:0000176) Benzoic acid esters (CHEMONTID:0001350) p-Hydroxybenzoic acid esters (CHEMONTID:0004701) +0403_00572 C12H13NO2 5.236 CCOC(=O)CC1=CNC2=CC=CC=C21 InChI=1S/C12H13NO2/c1-2-15-12(14)7-9-8-13-11-6-4-3-5-10(9)11/h3-6,8,13H,2,7H2,1H3 HUDBDWIQSIGUDI-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Indoles and derivatives (CHEMONTID:0000211) Indolyl carboxylic acids and derivatives (CHEMONTID:0001290) Indole-3-acetic acid derivatives (CHEMONTID:0001252) NA (NA) +0403_00573 C16H28N2O4 5.247 CCC(CC)O[C@@H]1C=C(C[C@@H]([C@H]1NC(=O)C)N)C(=O)OCC InChI=1S/C16H28N2O4/c1-5-12(6-2)22-14-9-11(16(20)21-7-3)8-13(17)15(14)18-10(4)19/h9,12-15H,5-8,17H2,1-4H3,(H,18,19)/t13-,14+,15+/m0/s1 VSZGPKBBMSAYNT-RRFJBIMHSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Gamma amino acids and derivatives (CHEMONTID:0001880) +0403_00574 C26H45NO6S 5.286 C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C InChI=1S/C26H45NO6S/c1-16(4-7-23(30)27-12-13-34(31,32)33)19-5-6-20-24-21(9-11-26(19,20)3)25(2)10-8-18(28)14-17(25)15-22(24)29/h16-22,24,28-29H,4-15H2,1-3H3,(H,27,30)(H,31,32,33)/t16-,17+,18-,19-,20+,21+,22+,24+,25+,26-/m1/s1 BHTRKEVKTKCXOH-LBSADWJPSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Steroids and steroid derivatives (CHEMONTID:0000258) Bile acids, alcohols and derivatives (CHEMONTID:0001445) Taurinated bile acids and derivatives (CHEMONTID:0001159) NA (NA) +0403_00575 C21H30O4 5.295 C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@H]2[C@H](C[C@]4([C@H]3CC[C@@H]4C(=O)CO)C)O InChI=1S/C21H30O4/c1-20-8-7-13(23)9-12(20)3-4-14-15-5-6-16(18(25)11-22)21(15,2)10-17(24)19(14)20/h9,14-17,19,22,24H,3-8,10-11H2,1-2H3/t14-,15-,16+,17-,19+,20-,21-/m0/s1 OMFXVFTZEKFJBZ-HJTSIMOOSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Steroids and steroid derivatives (CHEMONTID:0000258) Hydroxysteroids (CHEMONTID:0001295) 21-hydroxysteroids (CHEMONTID:0003095) NA (NA) +0403_00576 C10H14O 5.296 CC1=CC[C@@H](CC1=O)C(=C)C InChI=1S/C10H14O/c1-7(2)9-5-4-8(3)10(11)6-9/h4,9H,1,5-6H2,2-3H3/t9-/m0/s1 ULDHMXUKGWMISQ-VIFPVBQESA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Prenol lipids (CHEMONTID:0000259) Monoterpenoids (CHEMONTID:0001549) Menthane monoterpenoids (CHEMONTID:0001401) NA (NA) +0403_00577 C13H18O2 5.297 CC(C)CC1=CC=C(C=C1)C(C)C(=O)O InChI=1S/C13H18O2/c1-9(2)8-11-4-6-12(7-5-11)10(3)13(14)15/h4-7,9-10H,8H2,1-3H3,(H,14,15) HEFNNWSXXWATRW-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Phenylpropanoic acids (CHEMONTID:0002551) NA (NA) NA (NA) NA (NA) +0403_00578 C23H32O6 5.307 CC(=O)OCC(=O)[C@]1(CC[C@@H]2[C@@]1(C[C@@H]([C@H]3[C@H]2CCC4=CC(=O)CC[C@]34C)O)C)O InChI=1S/C23H32O6/c1-13(24)29-12-19(27)23(28)9-7-17-16-5-4-14-10-15(25)6-8-21(14,2)20(16)18(26)11-22(17,23)3/h10,16-18,20,26,28H,4-9,11-12H2,1-3H3/t16-,17-,18-,20+,21-,22-,23-/m0/s1 ALEXXDVDDISNDU-JZYPGELDSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Steroids and steroid derivatives (CHEMONTID:0000258) Pregnane steroids (CHEMONTID:0003569) Gluco/mineralocorticoids, progestogins and derivatives (CHEMONTID:0001468) NA (NA) +0403_00579 C25H28N6O 5.309 CCCCC1=NC2(CCCC2)C(=O)N1CC3=CC=C(C=C3)C4=CC=CC=C4C5=NNN=N5 InChI=1S/C25H28N6O/c1-2-3-10-22-26-25(15-6-7-16-25)24(32)31(22)17-18-11-13-19(14-12-18)20-8-4-5-9-21(20)23-27-29-30-28-23/h4-5,8-9,11-14H,2-3,6-7,10,15-17H2,1H3,(H,27,28,29,30) YOSHYTLCDANDAN-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Biphenyls and derivatives (CHEMONTID:0000041) NA (NA) NA (NA) +0403_00580 C21H30O4 5.317 C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CC[C@@]4(C(=O)CO)O)C InChI=1S/C21H30O4/c1-19-8-5-14(23)11-13(19)3-4-15-16(19)6-9-20(2)17(15)7-10-21(20,25)18(24)12-22/h11,15-17,22,25H,3-10,12H2,1-2H3/t15-,16+,17+,19+,20+,21+/m1/s1 WHBHBVVOGNECLV-OBQKJFGGSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Steroids and steroid derivatives (CHEMONTID:0000258) Hydroxysteroids (CHEMONTID:0001295) 21-hydroxysteroids (CHEMONTID:0003095) NA (NA) +0403_00581 C10H20O2 5.349 CCCCC(CC)CCC(=O)O InChI=1S/C10H20O2/c1-3-5-6-9(4-2)7-8-10(11)12/h9H,3-8H2,1-2H3,(H,11,12) PWKJMPFEQOHBAC-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Fatty Acyls (CHEMONTID:0003909) Fatty acids and conjugates (CHEMONTID:0000262) Medium-chain fatty acids (CHEMONTID:0003086) NA (NA) +0403_00582 C10H12O2 5.355 C/C=C/C1=CC(=C(C=C1)O)OC InChI=1S/C10H12O2/c1-3-4-8-5-6-9(11)10(7-8)12-2/h3-7,11H,1-2H3/b4-3+ BJIOGJUNALELMI-ONEGZZNKSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Phenols (CHEMONTID:0000134) Methoxyphenols (CHEMONTID:0000190) NA (NA) NA (NA) +0403_00583 C10H20O2 5.389 [2H]C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C(=O)O InChI=1S/C10H20O2/c1-2-3-4-5-6-7-8-9-10(11)12/h2-9H2,1H3,(H,11,12)/i1D3,2D2,3D2,4D2,5D2,6D2,7D2,8D2,9D2 GHVNFZFCNZKVNT-KIJKOTCYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Fatty Acyls (CHEMONTID:0003909) Fatty acids and conjugates (CHEMONTID:0000262) Medium-chain fatty acids (CHEMONTID:0003086) NA (NA) +0403_00584 C10H20O2 5.395 CCCCCCCCCC(=O)O InChI=1S/C10H20O2/c1-2-3-4-5-6-7-8-9-10(11)12/h2-9H2,1H3,(H,11,12) GHVNFZFCNZKVNT-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Fatty Acyls (CHEMONTID:0003909) Fatty acids and conjugates (CHEMONTID:0000262) Medium-chain fatty acids (CHEMONTID:0003086) NA (NA) diff --git a/processed_data/0403/0403_validation_qspr_outliers.tsv b/processed_data/0403/0403_validation_qspr_outliers.tsv new file mode 100644 index 000000000..a4c4708a9 --- /dev/null +++ b/processed_data/0403/0403_validation_qspr_outliers.tsv @@ -0,0 +1,11 @@ +id error +0403_00391 1.288440930767341 +0403_00398 1.3395040731239947 +0403_00404 1.4089524157418265 +0403_00408 1.9733309374313235 +0403_00416 1.340687945093539 +0403_00422 1.2958204700373357 +0403_00442 1.5313901920162205 +0403_00456 1.4925648709019579 +0403_00549 1.91973847714616 +0403_00559 1.5507060998148088 diff --git a/processed_data/0404/0404_descriptors_canonical_success.tsv b/processed_data/0404/0404_descriptors_canonical_success.tsv new file mode 100644 index 000000000..83efad3a9 --- /dev/null +++ b/processed_data/0404/0404_descriptors_canonical_success.tsv @@ -0,0 +1,98 @@ +id Wlambda1.unity Wlambda2.unity Wlambda3.unity Wnu1.unity Wnu2.unity Wgamma1.unity Wgamma2.unity Wgamma3.unity Weta1.unity Weta2.unity Weta3.unity WT.unity WA.unity WV.unity WK.unity WG.unity WD.unity BCUTw.1l BCUTw.1h BCUTc.1l BCUTc.1h BCUTp.1l BCUTp.1h Fsp3 XLogP MW LipinskiFailures nRotB MLogP nAtomP nAtomLC nB nBase nAtom nAromBond naAromAtom ALogP ALogp2 AMR nAcid nSmallRings nAromRings nRingBlocks nAromBlocks nRings3 nRings4 nRings5 nRings6 nRings7 nRings8 nRings9 tpsaEfficiency Zagreb WPATH WPOL WTPT.1 WTPT.2 WTPT.3 WTPT.4 WTPT.5 VAdjMat VABC TopoPSA topoShape geomShape PetitjeanNumber MDEC.11 MDEC.12 MDEC.13 MDEC.14 MDEC.22 MDEC.23 MDEC.24 MDEC.33 MDEC.34 MDEC.44 MDEO.11 MDEO.12 MDEO.22 MDEN.11 MDEN.12 MDEN.13 MDEN.22 MDEN.23 MDEN.33 khs.sLi khs.ssBe khs.ssssBe khs.ssBH khs.sssB khs.ssssB khs.sCH3 khs.dCH2 khs.ssCH2 khs.tCH khs.dsCH khs.aaCH khs.sssCH khs.ddC khs.tsC khs.dssC khs.aasC khs.aaaC khs.ssssC khs.sNH3 khs.sNH2 khs.ssNH2 khs.dNH khs.ssNH khs.aaNH khs.tN khs.sssNH khs.dsN khs.aaN khs.sssN khs.ddsN khs.aasN khs.ssssN khs.sOH khs.dO khs.ssO khs.aaO khs.sF khs.sSiH3 khs.ssSiH2 khs.sssSiH khs.ssssSi khs.sPH2 khs.ssPH khs.sssP khs.dsssP khs.sssssP khs.sSH khs.dS khs.ssS khs.aaS khs.dssS khs.ddssS khs.sCl khs.sGeH3 khs.ssGeH2 khs.sssGeH khs.ssssGe khs.sAsH2 khs.ssAsH khs.sssAs khs.sssdAs khs.sssssAs khs.sSeH khs.dSe khs.ssSe khs.aaSe khs.dssSe khs.ddssSe khs.sBr khs.sSnH3 khs.ssSnH2 khs.sssSnH khs.ssssSn khs.sI khs.sPbH3 khs.ssPbH2 khs.sssPbH khs.ssssPb Kier1 Kier2 Kier3 HybRatio fragC FMF ECCEN SP.0 SP.1 SP.2 SP.3 SP.4 SP.5 SP.6 SP.7 VP.0 VP.1 VP.2 VP.3 VP.4 VP.5 VP.6 VP.7 SPC.4 SPC.5 SPC.6 VPC.4 VPC.5 VPC.6 SC.3 SC.4 SC.5 SC.6 VC.3 VC.4 VC.5 VC.6 SCH.3 SCH.4 SCH.5 SCH.6 SCH.7 VCH.3 VCH.4 VCH.5 VCH.6 VCH.7 C1SP1 C2SP1 C1SP2 C2SP2 C3SP2 C1SP3 C2SP3 C3SP3 C4SP3 ATSp1 ATSp2 ATSp3 ATSp4 ATSp5 ATSm1 ATSm2 ATSm3 ATSm4 ATSm5 ATSc1 ATSc2 ATSc3 ATSc4 ATSc5 nHBDon nHBAcc PPSA.1 PPSA.2 PPSA.3 PNSA.1 PNSA.2 PNSA.3 DPSA.1 DPSA.2 DPSA.3 FPSA.1 FPSA.2 FPSA.3 FNSA.1 FNSA.2 FNSA.3 WPSA.1 WPSA.2 WPSA.3 WNSA.1 WNSA.2 WNSA.3 RPCG RNCG RPCS RNCS THSA TPSA RHSA RPSA bpol apol MOMI.X MOMI.Y MOMI.Z MOMI.XY MOMI.XZ MOMI.YZ MOMI.R LOBMAX LOBMIN GRAV.1 GRAV.2 GRAV.3 GRAVH.1 GRAVH.2 GRAVH.3 GRAV.4 GRAV.5 GRAV.6 +0404_00001 11.993427016118318 15.994917662116407 -0.386267912348134 0.09465245242899901 5.404895115710827 9.108952005944602 0.4 0.7700000000000001 165.23257840987225 0 3 2.34 6 8 12 1 27 0 0 0.7681000000000009 0.5899776100000014 53.8253 0 1 1 1 1 0 0 0 1 0 0 0 0.1953785473108167 54 202 15 23.353011038843853 1.9460842532369877 5.194760984546387 2.5119332884587564 2.6828276960876303 4.584962500721156 32.26 0.75 0.42857142857142855 0.33333333333333337 1.9144534938893847 2.6207413942088964 0 6.083643418932058 5.885267084809706 0 2.381101577952299 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2 0 0 0 0 5 2 0 0 0 1 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 10.083333333333334 4.888888888888889 2.7777777777777777 0.4 597.02 0.5 127 8.974691494688164 5.753218857624056 4.642739027408409 3.934918959834057 2.496350855831647 1.671807069193636 0.7491334135702086 0.44638398341558755 7.48866547982734 4.156916363982706 2.9328711817528177 2.070042378653168 1.0967603936704848 0.6333322605813918 0.2545434400220296 0.12557738031385268 1.7067796363998444 2.143435034029343 2.4814651467361535 0.7321051096652297 0.7635504290550611 0.7358761036168574 0.5948190167920578 0 0.23230780835289197 0 0.33742731078159727 0 0.06211299937499416 0 0 0 0 0.10206207261596577 0.05892556509887897 0 0 0 0.032075014954979206 0.018518518518518517 0 0 0 5 1 1 2 0 0 645.7066103277591 701.0043572376713 861.8044833859867 789.2283935479741 541.1365361433109 13.134449336817427 12.664455843493457 15.99654782062602 16.715919461644752 12.328639797758584 0.1534672741783816 -0.06307018818411028 -0.05496919269069779 0.06330703398812552 -0.0216717992647412 2 2 17.058104999999994 29.503894999999996 +0404_00002 11.993427016118318 15.994917662116407 -0.386267912348134 0.09465245242899901 5.404895115710827 9.108952005944602 0.4 0.7700000000000001 165.23257840987225 0 3 2.34 6 8 12 1 27 0 0 0.7681000000000009 0.5899776100000014 53.8253 0 1 1 1 1 0 0 0 1 0 0 0 0.1953785473108167 54 202 15 23.353011038843853 1.9460842532369877 5.194760984546387 2.5119332884587564 2.6828276960876303 4.584962500721156 32.26 0.75 0.42857142857142855 0.33333333333333337 1.9144534938893847 2.6207413942088964 0 6.083643418932058 5.885267084809706 0 2.381101577952299 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2 0 0 0 0 5 2 0 0 0 1 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 10.083333333333334 4.888888888888889 2.7777777777777777 0.4 597.02 0.5 127 8.974691494688164 5.753218857624056 4.642739027408409 3.934918959834057 2.496350855831647 1.671807069193636 0.7491334135702086 0.44638398341558755 7.48866547982734 4.156916363982706 2.9328711817528177 2.070042378653168 1.0967603936704848 0.6333322605813918 0.2545434400220296 0.12557738031385268 1.7067796363998444 2.143435034029343 2.4814651467361535 0.7321051096652297 0.7635504290550611 0.7358761036168574 0.5948190167920578 0 0.23230780835289197 0 0.33742731078159727 0 0.06211299937499416 0 0 0 0 0.10206207261596577 0.05892556509887897 0 0 0 0.032075014954979206 0.018518518518518517 0 0 0 5 1 1 2 0 0 645.7066103277591 701.0043572376713 861.8044833859867 789.2283935479741 541.1365361433109 13.134449336817427 12.664455843493457 15.99654782062602 16.715919461644752 12.328639797758584 0.1534672741783816 -0.06307018818411028 -0.05496919269069779 0.06330703398812552 -0.0216717992647412 2 2 17.058104999999994 29.503894999999996 +0404_00003 11.900000000000006 14.006086201544193 -0.1449495216656547 0.13095849343873095 5.608930916127762 8.12851723995469 0.8333333333333334 -0.05400000000000005 138.1706357471299 0 0 1.6800000000000002 5 6 11 0 20 0 0 1.645 2.706025 41.345 2 2 1 1 1 0 0 1 0 1 0 0 0.2919823337015922 50 107 13 20.61781010816007 2.061781010816007 12.58919085072345 0 12.58919085072345 4.459431618637298 40.32 0.6666666666666666 0.4 0 0 0 0 5.841906810678656 2.4417967096529347 0 0 0 0 0 0 0 0 0 0 2.381101577952299 1.8898815748423097 0 0 0 0 0 0 0 0 0 5 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 3 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 6.694214876033058 2.938775510204082 1.382716049382716 0.8333333333333334 351.04 1 82 6.811554787871632 4.966326495188786 4.089073411524036 3.466326495188785 2.8635419262467416 1.899829914261059 1.3758217434742825 0.7041241452319315 5.824388287932569 3.71699475211007 2.62891541299235 1.8763671995643292 1.297449440413838 0.8341948613770798 0.5605200853774199 0.19016716248285004 0.9428090415820635 1.4999999999999996 1.4142135623730945 0.3264911064067351 0.4311489267483373 0.4064911064067352 0.3333333333333333 0 0.08333333333333333 0 0.1414213562373095 0 0.022360679774997897 0 0 0 0.11785113019775793 0.16666666666666666 0.1767766952966369 0 0 0.02 0.0282842712474619 0.03 0 0 1 0 0 1 4 0 0 500.3839003945314 560.1873223437503 709.6317639375004 656.3366618750003 253.8383793437501 11.439921205105923 12.57848670337078 16.077032502912115 14.329455465443566 6.99709159908267 0.06905287170307933 -0.021835599713987672 0.0045047828360981375 -0.013130539090652088 -0.004009886944495703 0 4 12.91207 21.627930000000003 +0404_00004 11.993427016118321 15.99491766211641 -0.34690178604864574 0.17915678050355277 5.17989703762653 9.034695900931846 0.3 1.056 163.21669690222066 0 3 2.34 8 8 12 1 25 0 0 1.0149999999999988 1.0302249999999975 53.2088 0 1 1 1 1 0 0 0 1 0 0 0 0.17841846108339232 54 202 15 23.353011038843853 1.9460842532369877 5.194760984546387 2.5119332884587564 2.6828276960876303 4.584962500721156 29.1 0.75 0.42857142857142855 0.33333333333333337 1.9144534938893847 2.6207413942088964 0 6.083643418932058 5.885267084809706 0 2.381101577952299 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2 0 0 0 0 5 1 0 0 1 1 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 10.083333333333334 4.888888888888889 2.7777777777777777 0.3 493.02 0.5 127 8.974691494688164 5.753218857624056 4.642739027408409 3.934918959834057 2.496350855831647 1.671807069193636 0.7491334135702086 0.4463839834155876 7.372349905601619 4.019508286134143 2.7406391449774143 1.8846026133480298 0.9835136279091709 0.5705158115376454 0.2182763462570863 0.1075033887507382 1.7067796363998444 2.1434350340293435 2.4814651467361535 0.6102199036066792 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50.633486999999995 82.68651299999999 diff --git a/processed_data/0404/0404_descriptors_isomeric_success.tsv b/processed_data/0404/0404_descriptors_isomeric_success.tsv new file mode 100644 index 000000000..c3961e550 --- /dev/null +++ b/processed_data/0404/0404_descriptors_isomeric_success.tsv @@ -0,0 +1,98 @@ +id Wlambda1.unity Wlambda2.unity Wlambda3.unity Wnu1.unity Wnu2.unity Wgamma1.unity Wgamma2.unity Wgamma3.unity Weta1.unity Weta2.unity Weta3.unity WT.unity WA.unity WV.unity WK.unity WG.unity WD.unity BCUTw.1l BCUTw.1h BCUTc.1l BCUTc.1h BCUTp.1l BCUTp.1h Fsp3 XLogP MW LipinskiFailures nRotB MLogP nAtomP nAtomLC nB nBase nAtom nAromBond naAromAtom ALogP ALogp2 AMR nAcid nSmallRings nAromRings nRingBlocks nAromBlocks nRings3 nRings4 nRings5 nRings6 nRings7 nRings8 nRings9 tpsaEfficiency Zagreb WPATH WPOL WTPT.1 WTPT.2 WTPT.3 WTPT.4 WTPT.5 VAdjMat VABC TopoPSA topoShape geomShape PetitjeanNumber MDEC.11 MDEC.12 MDEC.13 MDEC.14 MDEC.22 MDEC.23 MDEC.24 MDEC.33 MDEC.34 MDEC.44 MDEO.11 MDEO.12 MDEO.22 MDEN.11 MDEN.12 MDEN.13 MDEN.22 MDEN.23 MDEN.33 khs.sLi khs.ssBe khs.ssssBe khs.ssBH khs.sssB khs.ssssB khs.sCH3 khs.dCH2 khs.ssCH2 khs.tCH khs.dsCH khs.aaCH khs.sssCH khs.ddC khs.tsC khs.dssC khs.aasC khs.aaaC khs.ssssC khs.sNH3 khs.sNH2 khs.ssNH2 khs.dNH khs.ssNH khs.aaNH khs.tN khs.sssNH khs.dsN khs.aaN khs.sssN khs.ddsN khs.aasN khs.ssssN khs.sOH khs.dO khs.ssO khs.aaO khs.sF khs.sSiH3 khs.ssSiH2 khs.sssSiH khs.ssssSi khs.sPH2 khs.ssPH khs.sssP khs.dsssP khs.sssssP khs.sSH khs.dS khs.ssS khs.aaS khs.dssS khs.ddssS khs.sCl khs.sGeH3 khs.ssGeH2 khs.sssGeH khs.ssssGe khs.sAsH2 khs.ssAsH khs.sssAs khs.sssdAs khs.sssssAs khs.sSeH khs.dSe khs.ssSe khs.aaSe khs.dssSe khs.ddssSe khs.sBr khs.sSnH3 khs.ssSnH2 khs.sssSnH khs.ssssSn khs.sI khs.sPbH3 khs.ssPbH2 khs.sssPbH khs.ssssPb Kier1 Kier2 Kier3 HybRatio fragC FMF ECCEN SP.0 SP.1 SP.2 SP.3 SP.4 SP.5 SP.6 SP.7 VP.0 VP.1 VP.2 VP.3 VP.4 VP.5 VP.6 VP.7 SPC.4 SPC.5 SPC.6 VPC.4 VPC.5 VPC.6 SC.3 SC.4 SC.5 SC.6 VC.3 VC.4 VC.5 VC.6 SCH.3 SCH.4 SCH.5 SCH.6 SCH.7 VCH.3 VCH.4 VCH.5 VCH.6 VCH.7 C1SP1 C2SP1 C1SP2 C2SP2 C3SP2 C1SP3 C2SP3 C3SP3 C4SP3 ATSp1 ATSp2 ATSp3 ATSp4 ATSp5 ATSm1 ATSm2 ATSm3 ATSm4 ATSm5 ATSc1 ATSc2 ATSc3 ATSc4 ATSc5 nHBDon nHBAcc PPSA.1 PPSA.2 PPSA.3 PNSA.1 PNSA.2 PNSA.3 DPSA.1 DPSA.2 DPSA.3 FPSA.1 FPSA.2 FPSA.3 FNSA.1 FNSA.2 FNSA.3 WPSA.1 WPSA.2 WPSA.3 WNSA.1 WNSA.2 WNSA.3 RPCG RNCG RPCS RNCS THSA TPSA RHSA RPSA bpol apol MOMI.X MOMI.Y MOMI.Z MOMI.XY MOMI.XZ MOMI.YZ MOMI.R LOBMAX LOBMIN GRAV.1 GRAV.2 GRAV.3 GRAVH.1 GRAVH.2 GRAVH.3 GRAV.4 GRAV.5 GRAV.6 +0404_00001 11.993427016118318 15.994917662116407 -0.386267912348134 0.09465245242899901 5.404895115710827 9.108952005944602 0.4 0.7700000000000001 165.23257840987225 0 3 2.34 6 8 12 1 27 0 0 0.7681000000000009 0.5899776100000014 53.8253 0 1 1 1 1 0 0 0 1 0 0 0 0.1953785473108167 54 202 15 23.353011038843853 1.9460842532369877 5.194760984546387 2.5119332884587564 2.6828276960876303 4.584962500721156 32.26 0.75 0.42857142857142855 0.33333333333333337 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15,62,96,134,145,148,153,175,190,233,270,333,356,421,450,451,487,524,550,586,588,612,662,838,861,888,889,968,972,994,1009,1012 +0404_00014 1,2,4,11,15,26,42,89,97,118,134,175,182,183,201,222,223,244,286,318,330,347,353,407,425,444,449,461,496,512,524,534,536,540,549,550,561,596,597,626,628,658,663,666,686,705,709,734,760,778,783,815,838,848,854,856,883,936,945,948,956,968,989,1014,1016 +0404_00015 5,62,96,134,145,153,189,207,230,270,279,363,421,487,516,550,558,588,594,802,806,892,948,968,989,994,998 +0404_00016 15,20,62,85,89,94,95,96,114,118,120,134,145,151,212,236,266,272,298,347,394,421,445,449,482,487,508,524,530,550,596,614,626,641,661,677,686,727,729,762,772,788,833,844,848,897,898,946,948,964,968,979,1004 +0404_00017 15,18,32,57,73,89,94,96,134,145,233,260,298,308,380,383,421,461,484,487,550,556,559,581,592,655,662,682,707,782,783,873,912,914,948,968 +0404_00018 1,15,35,40,89,134,144,153,159,169,170,187,194,206,207,224,227,245,251,292,326,331,346,347,370,390,408,412,423,427,442,446,467,487,498,516,540,550,559,564,624,626,649,705,708,714,779,781,800,813,836,859,936,948,968,977 +0404_00019 1,4,11,15,23,26,37,42,89,134,169,175,182,186,201,222,224,245,249,260,283,286,302,318,347,353,365,391,392,398,414,435,461,496,508,512,524,534,540,549,550,586,590,626,656,666,686,705,709,729,746,778,823,825,855,866,896,919,930,941,948,953,954,968,989,1016,1020,1021,1022 +0404_00020 5,15,24,91,134,153,185,189,207,270,278,279,281,286,290,363,400,422,445,461,515,516,550,642,768,797,802,806,873,910,948,968,973,989,994,998,1012 +0404_00021 51,53,78,134,137,146,153,181,184,189,206,207,227,235,261,265,292,333,346,347,390,392,408,427,452,479,487,490,507,516,531,545,550,626,649,662,705,779,781,786,790,797,800,802,813,832,948,949,958,968,1019 +0404_00022 47,96,124,134,139,145,204,220,245,249,307,375,421,459,487,508,513,520,524,550,560,572,588,626,638,686,808,943,948,952,968,1000 +0404_00023 20,81,116,134,147,153,159,170,272,295,385,389,393,401,405,451,487,508,545,550,585,605,670,707,725,727,745,852,897,898,922,948,968,994 +0404_00024 62,87,101,141,153,207,225,231,283,339,481,717,778,802,826,863,948,994,1021 +0404_00025 20,31,79,115,134,203,207,220,313,343,344,483,508,516,522,542,550,553,635,686,727,802,819,881,897,931,948,968,994,998 +0404_00026 87,96,134,141,150,153,182,207,220,367,414,421,481,487,514,531,550,696,719,748,802,888,917,945,948,968,985,989 +0404_00027 4,44,104,134,153,161,164,234,254,270,328,347,368,393,405,415,437,481,503,515,541,549,551,580,613,652,675,678,705,706,713,719,733,744,778,803,819,887,944,948,961,968,987,1000 +0404_00028 94,96,134,145,182,207,213,231,249,251,278,286,289,308,314,335,395,396,405,421,481,487,496,514,522,525,529,550,613,623,652,678,713,714,750,887,906,968,981,987,999 +0404_00029 4,36,96,128,134,153,181,189,207,238,347,363,408,426,487,499,516,549,550,696,703,705,719,778,798,800,802,806,863,945,948,968,989,994,998 +0404_00030 15,26,32,79,83,86,89,96,103,110,134,174,175,179,191,201,222,223,245,252,254,260,270,274,306,308,332,333,353,360,398,403,425,430,434,439,440,461,473,487,508,524,526,540,544,546,550,561,581,582,607,611,612,617,620,639,650,677,689,701,716,739,758,773,782,810,838,867,873,893,921,939,964,968,972,1006,1017 +0404_00031 20,31,58,115,134,153,194,207,220,251,289,343,344,483,508,516,522,542,550,553,623,635,686,727,735,757,802,819,897,931,948,968,994,1019 +0404_00032 5,15,35,54,79,122,134,144,153,169,170,175,190,194,206,207,224,227,251,292,298,310,347,381,390,405,461,516,524,530,555,578,582,592,626,649,686,708,709,714,753,773,779,789,800,811,812,814,837,931,933,934,948,973,977 +0404_00033 20,51,53,62,68,88,104,134,136,152,153,172,181,206,207,227,230,235,265,278,292,346,347,365,366,390,392,458,508,515,516,530,550,586,597,614,626,649,657,663,683,705,709,727,750,757,762,774,779,790,800,802,813,829,887,915,948,968,994,1019 +0404_00034 20,51,64,82,134,153,189,207,231,311,361,363,392,396,516,663,698,757,762,802,850,948,994,998,1008 +0404_00035 45,51,52,53,101,134,153,178,181,206,207,227,235,260,265,270,278,280,281,292,347,360,365,390,392,430,516,535,549,550,612,626,649,667,728,779,786,790,800,802,812,820,943,948,968,1019 +0404_00036 15,26,57,68,89,109,130,134,144,153,175,196,209,220,222,237,260,269,336,347,416,421,423,473,487,505,515,520,540,542,549,550,587,626,653,654,670,687,725,747,772,778,781,834,847,855,889,905,921,929,948,968,1010 +0404_00037 14,20,23,26,28,47,81,94,117,122,127,134,149,153,177,207,216,226,227,246,253,260,265,270,278,279,281,302,305,347,350,353,363,390,467,469,471,505,508,511,515,516,522,527,549,550,551,558,582,586,626,636,640,647,666,669,715,727,778,787,802,811,812,850,925,948,968,973,980,989,1008,1019 +0404_00038 15,35,40,44,58,134,144,153,169,170,190,194,199,204,206,207,216,224,227,237,245,251,272,292,346,347,390,408,412,442,487,508,516,550,582,584,585,624,626,649,654,683,697,705,708,714,779,781,800,813,890,937,948,968,977,1012,1022 +0404_00039 20,22,94,96,107,134,145,153,167,207,263,298,365,369,378,390,421,434,487,508,515,516,517,550,555,626,647,649,727,777,781,802,848,897,898,903,948,962,968,1006,1011 +0404_00040 4,20,134,153,163,201,226,274,347,353,389,401,451,486,508,515,545,549,550,571,626,635,640,644,666,670,705,707,727,745,773,778,800,852,858,897,948,968,983,994 +0404_00041 15,37,73,89,94,96,134,145,175,260,274,284,296,298,303,308,380,383,413,421,461,487,497,524,550,592,625,638,652,666,686,782,783,878,915,948,968,1023 +0404_00042 12,20,43,45,51,53,134,141,153,178,181,206,207,227,235,251,260,263,265,270,278,281,292,300,347,390,392,418,508,516,530,549,550,626,640,649,667,727,728,779,786,790,800,802,806,812,820,943,948,968,985,1019 +0404_00043 20,35,60,68,98,134,136,144,153,169,170,194,206,207,224,227,230,251,278,292,346,347,365,390,458,508,515,516,521,530,545,550,586,614,626,643,649,657,663,670,705,707,708,709,714,722,727,750,757,762,774,779,800,813,852,887,948,960,968,977,994,1011,1020 +0404_00044 20,35,63,70,110,115,122,134,144,153,170,207,227,251,260,347,390,452,459,508,515,516,520,532,543,560,581,594,599,626,640,647,670,714,727,787,822,825,901,905,948,950,968,977 +0404_00045 15,21,89,153,160,189,207,210,237,256,344,363,465,473,516,538,572,655,716,772,788,802,816,832,948,994,998 +0404_00046 31,51,53,58,96,130,134,153,174,181,206,207,227,235,257,265,292,346,347,390,392,408,433,487,507,516,550,586,626,649,705,739,763,779,790,800,802,803,813,850,854,946,948,963,968,1019 +0404_00047 20,96,134,141,145,207,298,335,410,421,461,481,483,487,508,550,580,727,802,866,897,898,931,948,962,968 +0404_00048 15,20,62,89,95,96,114,118,120,134,145,151,212,266,272,298,300,310,344,347,351,352,394,401,421,445,449,482,487,508,524,530,549,550,596,614,641,644,686,688,727,748,762,772,788,833,844,848,897,898,948,964,968,979,1004 +0404_00049 20,62,74,94,129,134,136,146,153,169,172,217,236,256,289,314,429,433,443,456,508,532,550,626,635,670,727,836,844,897,916,947,948,968,970,994 +0404_00050 15,20,26,66,90,96,134,135,145,153,169,175,222,241,308,347,353,381,410,421,423,487,496,505,508,524,540,544,550,641,663,686,727,792,830,853,854,856,889,914,948,968,994,997 +0404_00051 45,51,53,134,153,181,185,206,207,227,233,235,259,260,265,270,278,281,292,347,349,352,385,390,392,427,430,432,502,516,550,573,583,626,649,691,725,728,761,776,779,790,800,802,812,820,867,915,943,948,957,968,1019 +0404_00052 62,67,78,96,104,134,145,149,153,207,230,245,246,262,266,268,270,279,311,316,317,319,360,363,377,398,404,405,412,421,422,426,451,457,461,487,488,496,508,516,524,545,550,554,558,585,588,603,629,650,686,738,802,803,892,944,948,968,969,984,989,1019 +0404_00053 11,28,62,96,134,145,149,153,192,207,230,246,262,270,279,323,360,363,400,420,421,487,516,550,558,588,610,650,685,802,835,892,909,948,953,968,989,1019 +0404_00054 6,15,20,28,62,66,107,132,134,153,160,163,175,185,207,231,237,268,278,290,368,422,445,461,470,476,483,508,515,524,550,553,574,590,615,635,642,655,727,738,897,910,917,948,954,968,973,994,1012 +0404_00055 20,32,47,62,68,86,95,96,97,122,127,134,135,145,153,172,178,181,204,207,226,227,231,253,270,284,305,341,350,353,363,390,419,421,432,481,487,508,509,515,516,522,527,549,550,588,626,636,640,643,647,685,727,786,787,802,846,851,935,948,968,1019 +0404_00056 6,15,20,44,71,82,95,96,134,145,150,153,159,167,186,201,207,245,256,272,326,329,353,391,421,430,461,466,487,508,511,550,557,579,585,586,589,601,613,626,640,647,654,656,681,714,727,748,762,768,861,876,948,968,969 +0404_00057 15,20,23,58,73,89,96,134,145,153,182,229,241,244,272,308,311,312,321,380,421,445,475,487,496,510,516,550,592,733,738,772,814,948,961,964,968,969,994,997 +0404_00058 10,19,20,30,94,134,144,153,211,220,234,260,270,278,281,296,305,316,347,366,392,397,431,489,500,508,515,516,522,530,550,582,589,626,658,672,683,686,702,727,731,771,780,807,812,814,874,878,889,948,968,977,993 +0404_00059 1,4,11,15,20,26,29,43,44,89,96,132,134,153,175,214,222,260,267,271,294,321,345,390,419,430,471,473,499,515,524,539,540,548,550,573,596,626,640,663,666,676,698,757,762,783,792,818,850,855,883,902,914,947,948,968,1006,1010 +0404_00060 14,20,38,62,94,96,109,134,145,146,153,169,188,195,236,260,347,360,364,383,389,407,421,456,458,467,468,481,487,488,489,508,511,515,516,520,550,575,588,626,649,650,727,744,751,778,826,842,860,863,871,873,874,897,938,948,968,980,994 +0404_00061 5,15,20,21,25,26,89,97,134,150,153,165,222,245,255,269,285,288,290,303,311,315,326,343,361,384,408,443,450,452,477,490,492,499,503,508,513,517,523,566,574,614,626,647,656,727,744,768,772,782,819,836,840,855,880,898,900,924,926,934,936,948,968,995,1005,1014,1022 +0404_00062 5,15,20,21,25,26,89,117,120,134,148,153,161,165,177,214,222,245,255,285,288,302,308,315,326,351,357,358,399,406,408,490,492,499,500,508,513,566,572,574,579,585,603,614,626,635,647,656,727,735,742,763,772,855,863,898,926,936,948,968,973,981,988,1014,1022 +0404_00063 5,15,20,25,26,65,89,120,134,150,153,161,165,181,198,222,245,255,285,288,290,302,315,326,329,369,408,415,443,450,452,477,490,492,499,500,508,513,523,566,572,574,585,614,626,635,647,656,702,727,763,772,782,855,898,904,926,934,936,948,968,973,981,1005,1014,1022 +0404_00064 15,62,66,96,107,134,136,145,153,161,175,207,230,231,237,270,315,351,365,392,421,476,487,500,522,523,524,550,558,588,925,948,954,968,989,994 +0404_00065 20,44,51,53,65,73,134,153,164,181,192,206,207,220,227,235,265,292,330,346,347,360,367,390,392,415,440,476,508,515,516,520,605,626,649,658,703,705,727,744,762,775,779,790,800,802,813,886,916,948,959,968,1019 +0404_00066 15,20,25,49,63,67,80,96,117,134,137,153,155,206,207,229,240,259,292,341,347,390,408,481,487,511,532,550,577,580,616,619,626,657,682,705,725,739,752,764,771,779,780,781,800,813,897,910,928,935,947,968 +0404_00067 15,51,53,63,67,80,96,117,134,153,155,181,206,207,227,229,235,265,292,346,347,390,392,408,487,516,550,577,580,616,626,649,657,705,725,739,764,779,781,790,800,802,813,897,928,935,947,948,968,1019 +0404_00068 51,53,58,78,96,126,130,134,153,181,206,207,225,227,235,265,292,346,347,390,392,408,487,516,532,550,626,641,649,696,705,719,774,779,783,790,800,802,803,813,850,904,924,945,946,948,968,1019 +0404_00069 15,45,51,53,89,134,153,160,178,181,206,207,227,235,260,265,270,278,281,292,347,360,390,392,430,516,550,555,586,598,612,626,649,654,667,728,772,776,779,786,790,799,800,802,812,820,842,873,943,948,968,1019 +0404_00070 20,83,96,134,205,223,254,268,274,281,334,341,452,465,481,487,508,524,550,554,566,570,612,625,727,833,865,906,968,972,1006 +0404_00071 5,15,20,26,34,47,89,119,134,144,153,165,206,222,245,260,285,288,290,302,326,361,368,395,408,430,443,450,452,477,490,492,496,499,502,503,508,513,516,517,519,566,574,614,626,647,656,727,741,744,768,772,819,830,836,840,855,898,900,916,920,926,934,936,938,948,964,968,995,1014 +0404_00072 1,11,14,15,24,26,40,60,85,89,94,104,118,134,166,167,168,175,195,220,222,235,237,260,261,292,312,316,337,347,421,445,473,492,496,501,505,515,524,540,549,550,589,596,618,666,686,687,751,763,772,778,792,812,883,903,948,968 +0404_00073 32,134,144,153,182,209,214,238,270,277,309,319,387,405,407,408,420,430,488,500,515,524,703,732,739,759,786,835,845,889,909,948,954,968,977,1009,1023 +0404_00074 15,20,21,25,26,61,89,102,125,127,134,150,153,184,197,216,245,255,269,285,290,291,296,303,315,326,343,352,384,404,408,413,443,444,450,452,461,477,492,495,499,508,513,517,523,529,533,566,574,626,629,727,741,748,768,772,782,793,799,813,819,829,836,840,854,880,898,924,926,934,936,948,964,968,970,995,1005,1014,1022 +0404_00075 20,31,68,94,96,134,149,154,181,182,211,220,258,278,300,330,367,410,443,446,456,467,487,508,516,523,550,560,587,626,710,727,750,774,781,797,824,913,926,928,948,968 +0404_00076 62,96,114,119,134,138,144,145,153,155,158,207,230,270,289,296,334,335,399,421,461,479,485,487,512,550,552,558,588,654,670,717,802,806,839,915,918,929,948,968,989 +0404_00077 62,73,96,134,144,145,153,207,230,240,270,288,334,359,399,402,421,479,487,550,558,588,670,692,694,749,802,806,839,865,909,918,948,968,989,1009 +0404_00078 9,15,20,62,67,79,89,96,119,125,134,137,145,153,175,178,196,270,294,388,391,413,421,422,443,487,508,524,550,588,597,628,661,670,694,715,727,737,772,773,786,792,838,851,879,883,909,917,928,940,948,968,994,1009 +0404_00079 4,22,64,76,80,96,109,124,134,148,153,181,206,207,221,227,243,247,257,272,292,328,340,346,347,360,376,390,407,408,424,430,467,487,503,506,516,519,542,547,549,550,597,626,641,649,654,662,683,692,702,705,708,714,728,738,741,762,763,778,779,781,786,796,797,800,813,832,912,943,948,968 +0404_00080 1,15,35,64,79,96,100,134,153,200,206,215,218,251,272,309,324,360,487,498,507,516,550,578,654,662,714,742,771,802,812,835,842,850,902,948,968,998,1003,1022 +0404_00081 15,16,20,21,25,26,37,89,102,122,134,148,150,153,182,189,197,205,209,220,245,255,269,272,285,290,303,315,326,343,347,364,372,384,405,408,409,421,443,444,448,450,452,461,477,492,499,500,508,513,516,517,519,523,534,544,566,574,626,662,727,746,762,768,772,782,813,819,836,840,880,886,916,924,934,936,948,964,965,968,989,995,1005,1014,1022 +0404_00082 20,96,134,144,145,150,153,154,207,214,216,238,275,294,339,421,445,487,508,550,570,635,670,674,678,723,727,784,802,823,839,840,910,911,938,948,968,994,998 +0404_00083 4,22,45,46,62,75,96,99,122,126,127,134,145,151,153,157,178,199,207,226,227,243,270,271,305,326,338,346,347,350,353,354,360,390,403,420,421,430,480,487,515,516,544,550,554,556,588,603,605,606,626,640,647,677,689,694,719,742,754,755,776,778,786,787,790,851,899,968,977,983 +0404_00084 4,9,20,53,70,84,89,95,96,105,113,134,138,151,168,176,220,234,254,300,304,347,391,417,433,453,487,506,508,549,550,657,662,718,726,727,746,750,775,819,840,908,931,940,948,968,989,1015 +0404_00085 1,15,35,64,96,134,144,153,160,200,206,215,218,251,272,309,487,498,507,542,550,554,654,655,662,670,714,742,763,835,842,844,847,850,902,948,968,1003,1022 +0404_00086 38,66,94,96,109,134,138,145,146,156,188,197,236,242,260,305,347,348,417,421,440,453,467,479,487,508,511,515,516,530,550,575,601,627,637,657,658,680,705,709,792,797,809,827,871,904,948,968,981,989 +0404_00087 15,26,83,89,95,109,128,130,134,148,151,153,159,161,195,209,222,239,240,245,247,252,267,281,288,293,344,357,368,442,452,486,492,508,513,540,559,574,577,597,626,635,639,690,716,719,721,733,756,766,772,793,804,812,827,851,855,906,909,936,948,968,994,1009,1022 +0404_00088 62,96,114,134,144,145,153,207,230,243,247,270,334,335,399,421,479,487,512,550,555,558,588,620,670,674,760,802,806,839,918,948,968,989 +0404_00089 20,91,94,101,118,134,144,153,219,220,221,226,260,305,315,335,347,359,367,430,479,492,508,515,542,550,626,670,686,705,727,772,778,783,800,802,845,857,889,899,940,948,968,977,999,1001,1012 +0404_00090 14,15,26,35,68,78,89,90,134,149,158,161,189,192,193,209,210,216,219,222,229,236,240,245,260,267,288,293,307,368,427,438,448,471,488,492,499,508,522,533,540,577,601,626,679,716,725,742,750,758,772,821,828,855,873,902,909,922,948,984,1009,1014,1022 +0404_00091 15,26,32,83,89,95,128,134,148,151,153,195,222,238,239,245,247,252,281,288,344,357,368,423,442,452,475,484,486,492,495,508,513,559,563,574,597,626,635,642,690,716,718,721,730,733,756,766,772,793,804,812,851,855,906,916,936,948,968,994,1009,1022 +0404_00092 9,15,20,26,45,54,62,79,80,85,89,94,98,104,134,149,153,193,199,209,240,243,244,267,270,282,283,306,334,353,412,456,461,492,499,508,515,573,589,601,612,626,640,715,727,746,767,772,778,784,786,797,817,826,829,872,941,948,963,968,977,994,1009,1013,1022 +0404_00093 15,20,35,96,131,134,144,145,153,175,182,207,214,227,237,242,298,310,351,381,421,423,461,478,487,508,524,534,550,565,606,658,678,727,784,802,809,829,837,873,894,899,914,948,954,958,968,971,973,980,994,998,1004,1006 +0404_00094 20,51,96,105,134,144,145,153,198,208,228,241,260,294,296,298,347,380,387,411,418,421,430,432,483,487,523,533,535,550,577,582,635,655,670,697,699,781,800,812,832,844,847,897,898,948,968,972,993,994 +0404_00095 15,20,54,67,73,89,94,96,134,145,153,167,175,196,207,222,239,254,260,291,298,303,308,347,380,383,419,421,428,430,461,487,488,497,508,512,524,544,545,550,592,601,602,615,638,643,647,672,702,713,727,782,783,790,818,863,878,887,948,958,968,990,994,1000,1023 +0404_00096 47,62,96,114,120,134,144,145,148,153,160,187,204,207,213,221,230,245,270,298,334,335,337,353,399,421,459,472,479,487,508,512,523,524,525,550,558,564,572,588,603,670,686,725,779,802,806,839,852,918,943,948,968,977,989,1000 +0404_00097 1,11,15,23,26,29,42,44,48,71,89,134,141,144,152,153,160,175,185,207,222,224,226,231,234,245,269,283,291,296,322,335,340,347,353,367,373,374,375,391,398,405,423,430,451,461,512,521,524,526,534,540,545,549,550,580,590,592,626,640,642,654,668,672,673,729,730,757,765,772,774,808,819,870,911,948,968,976,977,992 diff --git a/processed_data/0404/0404_fingerprints_ecfp6_isomeric_success.tsv b/processed_data/0404/0404_fingerprints_ecfp6_isomeric_success.tsv new file mode 100644 index 000000000..156daade0 --- /dev/null +++ b/processed_data/0404/0404_fingerprints_ecfp6_isomeric_success.tsv @@ -0,0 +1,98 @@ +id bits.on +0404_00001 53,96,134,145,167,207,208,224,390,421,442,487,516,550,601,626,628,647,694,725,802,891,920,948,956,968,994,998 +0404_00002 13,96,134,145,167,207,257,274,390,421,487,514,516,550,601,617,626,631,647,725,802,891,948,958,968,994,998,1002 +0404_00003 15,106,110,134,175,181,237,285,345,386,389,405,493,524,593,612,652,697,783,788,816,860,920,954,983,986,1022 +0404_00004 20,79,96,115,134,145,203,207,298,313,410,421,483,487,508,516,550,553,727,802,881,897,898,931,948,968,990,994,998 +0404_00005 17,26,115,122,134,149,153,207,226,227,239,246,253,270,279,281,310,363,390,471,515,516,522,527,550,558,620,626,640,647,669,676,715,733,787,802,819,946,947,948,968,970,989,995,1019 +0404_00006 48,96,134,144,145,167,207,257,390,421,487,514,535,548,550,601,602,614,626,631,647,670,750,802,827,911,948,968 +0404_00007 15,20,28,79,115,132,134,185,207,278,290,313,422,445,460,461,470,483,508,515,516,550,553,574,634,635,642,655,727,802,881,897,910,948,968,973,994,998,1012 +0404_00008 63,73,89,96,134,145,168,245,264,341,380,421,458,461,487,506,508,514,521,534,550,592,662,671,675,683,707,815,836,900,935,936,968 +0404_00009 62,87,96,134,141,145,153,207,230,270,363,421,481,487,550,558,588,676,802,917,948,968,989 +0404_00010 4,15,35,40,110,134,144,153,169,170,194,201,206,207,224,227,245,251,277,292,335,346,347,390,408,412,417,442,487,506,508,516,550,584,624,626,636,639,649,662,705,708,709,714,766,779,781,786,797,800,813,818,832,948,968,977,998,1004,1022 +0404_00011 15,24,87,91,96,134,141,153,185,207,270,278,281,290,422,445,461,481,496,515,550,642,768,797,802,873,910,917,927,948,968,973,989,1012 +0404_00012 45,62,96,126,134,144,145,153,221,270,333,421,436,481,487,550,588,590,870,893,898,948,968,977 +0404_00013 15,62,96,134,145,148,153,175,190,233,270,333,356,421,450,451,487,524,550,586,588,612,662,838,861,888,889,968,972,994,1009,1012 +0404_00014 1,4,11,15,26,41,42,50,54,89,109,134,159,173,175,182,201,222,253,276,285,286,318,331,347,353,374,378,419,437,444,446,461,473,478,496,512,524,534,537,540,549,550,557,561,626,631,666,686,705,709,713,717,739,764,778,838,891,893,905,936,948,968,989,994,1014,1016 +0404_00015 62,96,134,145,153,207,230,270,421,472,487,516,550,558,585,588,592,594,635,802,948,953,968,989,994,998,1020 +0404_00016 15,20,89,94,95,96,99,118,134,145,151,185,212,266,272,298,307,345,347,355,359,394,421,445,460,466,478,487,508,524,550,551,580,626,653,677,686,692,709,714,727,729,762,772,849,877,886,897,898,933,948,964,968 +0404_00017 15,18,32,57,73,89,94,96,134,145,233,260,298,308,380,383,421,461,484,487,550,556,559,581,592,655,662,682,707,782,783,873,912,914,948,968 +0404_00018 1,15,35,39,40,69,89,134,144,153,163,169,170,180,186,187,194,206,207,224,227,251,292,326,331,346,347,370,390,394,408,412,413,432,442,487,498,516,540,550,564,573,624,626,649,705,708,714,779,781,800,813,898,908,936,948,968,977 +0404_00019 1,4,11,15,26,42,89,134,140,175,182,191,201,222,245,260,267,269,286,302,347,353,373,394,398,423,452,461,485,496,508,512,524,534,540,549,550,555,565,595,626,666,681,686,705,709,724,727,768,778,806,830,838,843,853,855,898,906,940,943,948,951,954,968,989,1016,1022 +0404_00020 5,15,24,91,134,153,185,189,207,270,278,279,281,286,290,363,400,422,445,461,515,516,550,642,768,797,802,806,873,910,948,968,973,989,994,998,1012 +0404_00021 51,53,78,134,137,146,153,181,184,189,206,207,227,235,261,265,292,333,346,347,390,392,408,427,452,479,487,490,507,516,531,545,550,626,649,662,705,779,781,786,790,797,800,802,813,832,948,949,958,968,1019 +0404_00022 47,96,124,134,139,145,204,220,245,249,307,375,421,459,487,508,513,520,524,550,560,572,588,626,638,686,808,943,948,952,968,1000 +0404_00023 20,81,116,134,147,153,159,170,272,295,385,389,393,401,405,451,487,508,545,550,585,605,670,707,725,727,745,852,897,898,922,948,968,994 +0404_00024 62,87,101,141,153,207,225,231,283,339,481,717,778,802,826,863,948,994,1021 +0404_00025 20,31,79,115,134,203,207,220,313,343,344,483,508,516,522,542,550,553,635,686,727,802,819,881,897,931,948,968,994,998 +0404_00026 87,96,134,141,150,153,182,207,220,367,414,421,481,487,514,531,550,696,719,748,802,888,917,945,948,968,985,989 +0404_00027 4,44,104,134,153,161,164,234,254,270,328,347,368,393,405,415,437,481,503,515,541,549,551,580,613,652,675,678,705,706,713,719,733,744,778,803,819,887,944,948,961,968,987,1000 +0404_00028 94,96,134,145,182,207,213,231,249,251,278,286,289,308,314,335,395,396,405,421,481,487,496,514,522,525,529,550,613,623,652,678,713,714,750,887,906,968,981,987,999 +0404_00029 4,36,96,128,134,153,181,189,207,238,347,363,408,426,487,499,516,549,550,696,703,705,719,778,798,800,802,806,863,945,948,968,989,994,998 +0404_00030 3,15,22,26,41,52,89,96,99,110,134,146,159,174,175,222,223,245,254,260,274,302,332,357,359,360,377,382,421,425,430,433,439,450,461,469,473,477,487,491,508,524,530,540,544,550,557,561,581,587,601,612,638,650,662,677,679,701,727,733,739,758,782,810,838,849,861,893,932,964,968,983,984,990,1006 +0404_00031 20,31,58,115,134,153,194,207,220,251,289,343,344,483,508,516,522,542,550,553,623,635,686,727,735,757,802,819,897,931,948,968,994,1019 +0404_00032 5,15,27,35,54,79,122,134,144,153,170,175,190,194,206,207,227,251,292,298,310,344,347,381,390,405,461,516,524,530,555,582,592,626,686,708,709,714,753,773,779,789,800,810,811,812,814,837,931,933,934,948,973,977 +0404_00033 20,51,53,62,68,88,104,134,136,152,153,172,181,206,207,227,230,235,265,278,292,346,347,365,366,390,392,458,508,515,516,530,550,586,597,614,626,649,657,663,683,705,709,727,750,757,762,774,779,790,800,802,813,829,887,915,948,968,994,1019 +0404_00034 20,51,64,82,134,153,189,207,231,311,361,363,392,396,516,663,698,757,762,802,850,948,994,998,1008 +0404_00035 45,51,52,53,101,134,153,178,181,206,207,227,235,260,265,270,278,280,281,292,347,360,365,390,392,430,516,535,549,550,612,626,649,667,728,779,786,790,800,802,812,820,943,948,968,1019 +0404_00036 15,26,89,109,130,134,144,147,153,209,222,237,260,288,332,347,355,361,421,472,473,487,505,515,540,542,549,550,554,556,588,626,670,687,709,733,747,761,772,778,781,802,808,847,855,856,889,905,948,967,968,1010 +0404_00037 6,20,23,26,28,94,117,134,153,173,177,207,216,226,227,260,265,270,277,278,281,285,289,302,335,347,350,353,390,433,467,469,491,505,506,508,511,515,516,549,550,551,558,567,582,586,594,626,635,636,640,647,666,720,727,770,778,802,811,812,850,925,937,944,948,955,968,973,980,989,1008,1019 +0404_00038 15,35,40,44,58,134,144,153,169,170,190,194,199,204,206,207,216,224,227,237,245,251,272,292,346,347,390,408,412,442,487,508,516,550,582,584,585,624,626,649,654,683,697,705,708,714,779,781,800,813,890,937,948,968,977,1012,1022 +0404_00039 20,22,94,96,107,134,145,153,167,207,263,298,365,369,378,390,421,434,487,508,515,516,517,550,555,626,647,649,727,777,781,802,848,897,898,903,948,962,968,1006,1011 +0404_00040 4,20,134,153,163,201,226,274,347,353,389,401,451,486,508,515,545,549,550,571,626,635,640,644,666,670,705,707,727,745,773,778,800,852,858,897,948,968,983,994 +0404_00041 15,27,37,73,89,96,134,145,164,175,198,253,260,295,298,370,380,382,421,461,487,524,531,550,592,613,666,669,686,688,707,718,762,782,948,968,974,1023 +0404_00042 12,20,43,45,51,53,134,141,153,178,181,206,207,227,235,251,260,263,265,270,278,281,292,300,347,390,392,418,508,516,530,549,550,626,640,649,667,727,728,779,786,790,800,802,806,812,820,943,948,968,985,1019 +0404_00043 20,35,60,68,98,134,136,144,153,169,170,194,206,207,224,227,230,251,278,292,346,347,365,390,458,508,515,516,521,530,545,550,586,614,626,643,649,657,663,670,705,707,708,709,714,722,727,750,757,762,774,779,800,813,852,887,948,960,968,977,994,1011,1020 +0404_00044 20,35,63,70,110,115,122,134,144,153,170,207,227,251,260,347,390,452,459,508,515,516,520,532,543,560,581,594,599,626,640,647,670,714,727,787,822,825,901,905,948,950,968,977 +0404_00045 15,21,89,153,160,189,207,210,237,256,344,363,465,473,516,538,572,655,716,772,788,802,816,832,948,994,998 +0404_00046 31,51,53,58,96,130,134,153,174,181,206,207,227,235,257,265,292,346,347,390,392,408,433,487,507,516,550,586,626,649,705,739,763,779,790,800,802,803,813,850,854,946,948,963,968,1019 +0404_00047 20,96,134,141,145,207,211,298,410,421,481,483,487,506,508,550,617,727,802,897,898,931,948,964,968,1020 +0404_00048 15,20,89,95,96,99,118,134,145,151,212,266,272,298,300,307,310,345,347,352,355,359,394,401,421,430,445,466,478,487,508,524,549,550,551,580,651,686,692,709,714,727,746,762,772,828,849,886,897,898,933,948,964,968,1021 +0404_00049 20,62,74,94,129,134,136,146,153,169,172,217,236,256,289,314,429,433,443,456,508,532,550,626,635,670,727,836,844,897,916,947,948,968,970,994 +0404_00050 15,20,26,66,90,96,134,135,145,153,169,175,222,241,308,347,353,381,410,421,423,487,496,505,508,524,540,544,550,641,663,686,727,792,830,853,854,856,889,914,948,968,994,997 +0404_00051 45,51,53,134,153,181,185,206,207,227,233,235,259,260,265,270,278,281,292,347,349,352,385,390,392,427,430,432,502,516,550,573,583,626,649,691,725,728,761,776,779,790,800,802,812,820,867,915,943,948,957,968,1019 +0404_00052 62,67,78,96,104,134,145,149,153,207,230,245,246,262,266,268,270,279,311,316,317,319,360,363,377,398,404,405,412,421,422,426,451,457,461,487,488,496,508,516,524,545,550,554,558,585,588,603,629,650,686,738,802,803,892,944,948,968,969,984,989,1019 +0404_00053 11,28,62,96,134,145,149,153,192,207,230,246,262,270,279,323,360,363,400,420,421,487,516,550,558,588,610,650,685,802,835,892,909,948,953,968,989,1019 +0404_00054 6,15,20,28,62,66,107,132,134,153,160,163,175,185,207,231,237,268,278,290,368,422,445,461,470,476,483,508,515,524,550,553,574,590,615,635,642,655,727,738,897,910,917,948,954,968,973,994,1012 +0404_00055 20,32,47,62,68,86,95,96,97,122,127,134,135,145,153,172,178,181,204,207,226,227,231,253,270,284,305,341,350,353,363,390,419,421,432,481,487,508,509,515,516,522,527,549,550,588,626,636,640,643,647,685,727,786,787,802,846,851,935,948,968,1019 +0404_00056 6,15,20,44,71,82,95,96,134,145,150,153,159,167,186,201,207,245,256,272,326,329,353,391,421,430,461,466,487,508,511,550,557,579,585,586,589,601,613,626,640,647,654,656,681,714,727,748,762,768,861,876,948,968,969 +0404_00057 15,20,23,58,73,89,96,134,145,153,182,229,241,244,272,308,311,312,321,380,421,445,475,487,496,510,516,550,592,733,738,772,814,948,961,964,968,969,994,997 +0404_00058 10,19,20,30,94,134,144,153,211,220,234,260,270,278,281,296,305,316,347,366,392,397,431,489,500,508,515,516,522,530,550,582,589,626,658,672,683,686,702,727,731,771,780,807,812,814,874,878,889,948,968,977,993 +0404_00059 1,11,15,20,26,29,44,89,96,132,134,153,175,199,222,260,263,268,271,285,294,330,364,387,419,430,473,478,499,515,524,540,550,569,626,640,663,666,676,698,743,755,757,762,770,783,787,792,805,818,850,886,897,914,947,948,964,968,992,1010,1013 +0404_00060 14,20,38,62,94,96,109,134,145,146,153,169,188,195,236,260,347,360,364,383,389,407,421,456,458,467,468,481,487,488,489,508,511,515,516,520,550,575,588,626,649,650,727,744,751,778,826,842,860,863,871,873,874,897,938,948,968,980,994 +0404_00061 15,20,25,26,36,61,85,89,129,134,139,148,153,164,222,245,255,290,294,305,315,325,326,350,358,408,413,452,476,477,499,508,513,517,523,527,566,574,592,614,626,640,681,684,727,730,766,772,784,790,801,819,822,835,843,852,855,862,898,925,926,927,934,936,948,968,1005,1009,1022 +0404_00062 15,20,21,25,26,36,61,72,85,89,117,129,134,139,141,148,153,208,216,222,245,255,302,305,313,315,326,351,357,358,399,401,408,449,458,472,499,508,513,566,603,626,627,648,649,681,713,727,733,749,751,755,768,772,782,801,836,852,855,862,898,926,948,968,973,1019,1022 +0404_00063 15,20,21,25,26,36,61,85,89,117,129,134,139,148,153,164,208,216,222,245,255,290,302,305,315,326,332,358,371,401,408,409,440,452,458,477,499,508,513,566,574,584,592,614,626,648,653,681,684,713,727,751,772,782,801,804,843,852,855,862,898,926,934,943,948,968,973,1005,1022 +0404_00064 15,62,66,96,107,134,136,145,153,161,175,207,230,231,237,270,315,351,365,392,421,476,487,500,522,523,524,550,558,588,925,948,954,968,989,994 +0404_00065 20,44,51,53,65,73,134,153,164,181,192,206,207,220,227,235,265,292,330,346,347,360,367,390,392,415,440,476,508,515,516,520,605,626,649,658,703,705,727,744,762,775,779,790,800,802,813,886,916,948,959,968,1019 +0404_00066 15,20,25,49,63,67,80,96,117,134,137,153,155,206,207,229,240,259,292,341,347,390,408,481,487,511,532,550,577,580,616,619,626,657,682,705,725,739,752,764,771,779,780,781,800,813,897,910,928,935,947,968 +0404_00067 15,51,53,63,67,80,96,117,134,153,155,181,206,207,227,229,235,265,292,346,347,390,392,408,487,516,550,577,580,616,626,649,657,705,725,739,764,779,781,790,800,802,813,897,928,935,947,948,968,1019 +0404_00068 51,53,58,78,96,126,130,134,153,181,206,207,225,227,235,265,292,346,347,390,392,408,487,516,532,550,626,641,649,696,705,719,774,779,783,790,800,802,803,813,850,904,924,945,946,948,968,1019 +0404_00069 15,45,51,53,89,134,153,160,178,181,206,207,227,235,260,265,270,278,281,292,347,360,390,392,430,516,550,555,586,598,612,626,649,654,667,728,772,776,779,786,790,799,800,802,812,820,842,873,943,948,968,1019 +0404_00070 20,83,96,134,205,223,254,268,274,281,334,341,452,465,481,487,508,524,550,554,566,570,612,625,727,833,865,906,968,972,1006 +0404_00071 15,20,26,36,45,60,61,76,85,89,92,129,134,139,153,200,222,245,260,290,302,305,326,358,372,384,408,413,452,461,476,477,499,508,513,516,517,523,527,566,574,583,592,594,614,626,640,681,727,730,732,772,790,801,819,830,843,852,855,862,878,898,916,925,926,934,936,948,964,968,991,1009 +0404_00072 1,11,14,15,26,40,44,52,79,89,94,104,134,167,168,175,222,237,260,261,312,316,337,347,373,421,442,473,481,495,496,505,515,524,540,549,550,561,631,666,686,687,712,746,749,772,778,792,801,805,812,816,850,912,948,960,968,1016 +0404_00073 32,134,144,153,182,209,214,238,270,277,309,319,387,405,407,408,420,430,488,500,515,524,703,732,739,759,786,835,845,889,909,948,954,968,977,1009,1023 +0404_00074 15,20,25,26,61,85,89,98,134,148,153,164,184,189,222,226,229,245,255,276,284,289,290,315,325,326,358,387,404,408,413,445,452,461,476,477,499,508,513,517,527,536,537,558,566,574,592,614,626,627,650,684,715,727,761,766,772,784,790,801,819,822,829,835,843,859,898,909,925,926,927,934,936,948,964,968,1005,1009,1022 +0404_00075 20,31,68,94,96,134,149,154,181,182,211,220,258,278,300,330,367,410,443,446,456,467,487,508,516,523,550,560,587,626,710,727,750,774,781,797,824,913,926,928,948,968 +0404_00076 62,96,114,119,134,138,144,145,153,155,158,207,230,270,289,296,334,335,399,421,461,479,485,487,512,550,552,558,588,654,670,717,802,806,839,915,918,929,948,968,989 +0404_00077 62,71,73,96,104,134,144,145,153,207,230,240,270,421,487,549,550,558,584,588,626,670,692,749,760,802,821,865,883,896,909,918,948,968,989,1009 +0404_00078 9,15,20,62,67,79,89,96,119,125,134,137,145,153,175,178,196,270,294,388,391,413,421,422,443,487,508,524,550,588,597,628,661,670,694,715,727,737,772,773,786,792,838,851,879,883,909,917,928,940,948,968,994,1009 +0404_00079 4,22,64,76,80,96,109,124,134,148,153,181,206,207,221,227,243,247,257,272,292,328,340,346,347,360,376,390,407,408,424,430,467,487,503,506,516,519,542,547,549,550,597,626,641,649,654,662,683,692,702,705,708,714,728,738,741,762,763,778,779,781,786,796,797,800,813,832,912,943,948,968 +0404_00080 1,15,35,64,79,96,100,134,153,200,206,215,218,251,272,309,324,360,487,498,507,516,550,578,654,662,714,742,771,802,812,835,842,850,902,948,968,998,1003,1022 +0404_00081 15,20,23,25,26,85,89,98,134,143,148,153,164,170,182,220,226,245,255,278,290,303,315,325,347,358,372,381,405,408,409,413,421,452,461,476,477,499,508,513,517,527,534,544,552,555,566,569,574,592,614,626,649,661,662,684,690,715,718,727,746,762,766,772,779,781,784,801,819,822,835,839,843,886,909,925,927,934,936,948,964,968,989,1005,1009,1020,1022 +0404_00082 20,96,134,144,145,150,153,154,207,214,216,238,275,294,339,421,445,487,508,550,570,635,670,674,678,723,727,784,802,823,839,840,910,911,938,948,968,994,998 +0404_00083 4,22,45,46,62,75,96,99,122,126,127,134,145,151,153,157,178,199,207,226,227,243,270,271,305,326,338,346,347,350,353,354,360,390,403,420,421,430,480,487,515,516,544,550,554,556,588,603,605,606,626,640,647,677,689,694,719,742,754,755,776,778,786,787,790,851,899,968,977,983 +0404_00084 4,9,20,53,70,84,89,95,96,105,113,134,138,151,168,176,220,234,254,300,304,347,391,417,433,453,487,506,508,549,550,657,662,718,726,727,746,750,775,819,840,908,931,940,948,968,989,1015 +0404_00085 1,15,35,64,96,134,144,153,160,200,206,215,218,251,272,309,487,498,507,542,550,554,654,655,662,670,714,742,763,835,842,844,847,850,902,948,968,1003,1022 +0404_00086 38,66,94,96,109,134,138,145,146,156,188,197,236,242,260,305,347,348,417,421,440,453,467,479,487,508,511,515,516,530,550,575,601,627,637,657,658,680,705,709,792,797,809,827,871,904,948,968,981,989 +0404_00087 15,26,34,38,85,89,134,148,153,160,195,196,197,204,222,239,240,245,247,252,254,267,303,340,344,357,368,380,388,403,430,442,452,454,508,513,559,574,596,626,634,635,690,721,756,766,772,794,801,804,822,851,855,876,906,909,913,945,948,954,968,985,994,999,1009,1022 +0404_00088 62,96,114,134,144,145,153,176,207,230,243,247,270,410,421,478,487,493,550,558,588,598,661,670,674,760,802,816,867,918,948,968,989,1020 +0404_00089 20,91,94,101,118,134,144,153,219,220,221,226,260,305,315,335,347,359,367,430,479,492,508,515,542,550,626,670,686,705,727,772,778,783,800,802,845,857,889,899,940,948,968,977,999,1001,1012 +0404_00090 10,15,26,38,55,68,78,85,89,105,134,149,192,222,223,229,234,240,245,260,267,289,316,322,358,362,415,430,458,499,508,519,540,574,596,617,626,634,636,655,671,672,679,725,726,730,742,758,772,801,821,828,855,866,870,873,902,903,909,913,948,1009,1022 +0404_00091 15,26,34,38,55,64,65,85,89,134,140,148,153,195,204,222,239,245,247,252,254,303,340,344,357,368,388,442,451,452,454,508,513,552,555,559,574,626,634,635,690,721,756,766,772,794,801,804,822,851,855,869,906,948,964,968,983,985,994,999,1022 +0404_00092 15,20,26,41,45,54,62,79,89,91,94,134,151,153,209,240,267,270,271,282,283,338,350,353,382,412,441,449,456,461,495,499,507,508,515,573,601,612,626,640,668,704,715,727,746,759,767,772,778,784,786,797,817,826,830,844,941,948,963,968,977,993,994,1000,1009,1022 +0404_00093 14,15,20,35,96,124,131,134,140,144,145,153,175,207,209,214,227,237,298,310,351,380,381,421,445,461,478,487,508,524,534,550,565,606,636,638,678,727,784,802,829,837,848,873,885,899,914,948,954,958,968,980,994,998 +0404_00094 20,51,96,105,134,144,145,153,198,208,228,241,260,294,296,298,347,380,387,411,418,421,430,432,483,487,523,533,535,550,577,582,635,655,670,697,699,781,800,812,832,844,847,897,898,948,968,972,993,994 +0404_00095 15,20,54,67,73,89,94,96,134,145,153,167,175,196,207,222,239,254,260,291,298,303,308,347,380,383,419,421,428,430,461,487,488,497,508,512,524,544,545,550,592,601,602,615,638,643,647,672,702,713,727,782,783,790,818,863,878,887,948,958,968,990,994,1000,1023 +0404_00096 47,62,96,114,120,134,144,145,148,153,160,187,204,207,213,221,230,245,270,298,334,335,337,353,399,421,459,472,479,487,508,512,523,524,525,550,558,564,572,588,603,670,686,725,779,802,806,839,852,918,943,948,968,977,989,1000 +0404_00097 1,11,15,26,42,44,58,82,89,113,116,132,134,139,141,144,152,153,160,175,176,185,186,196,209,218,222,226,231,269,291,334,340,347,352,353,366,373,374,394,398,405,430,436,439,461,476,488,511,512,524,526,530,534,540,545,546,549,550,555,560,592,595,626,640,642,644,650,668,672,673,685,765,772,774,789,798,819,847,948,951,968,977 diff --git a/processed_data/0404/0404_fingerprints_maccs_canonical_success.tsv b/processed_data/0404/0404_fingerprints_maccs_canonical_success.tsv new file mode 100644 index 000000000..cf313bcf1 --- /dev/null +++ b/processed_data/0404/0404_fingerprints_maccs_canonical_success.tsv @@ -0,0 +1,98 @@ +id bits.on +0404_00001 54,93,95,131,139,149,151,152,156,157,158,160,161,162,163,164,165 +0404_00002 54,93,95,131,139,149,151,152,156,157,158,160,161,162,163,164,165 +0404_00003 19,38,52,65,70,77,79,80,83,94,96,100,105,111,118,120,121,122,124,128,129,130,137,142,144,147,148,153,156,158,161,162,165 +0404_00004 93,95,149,151,152,154,156,158,160,161,162,163,164,165 +0404_00005 53,54,82,89,95,100,104,111,113,115,116,125,127,129,131,132,139,140,143,145,146,151,152,153,155,156,157,158,159,160,161,162,163,164,165 +0404_00006 74,85,86,93,95,122,139,141,148,149,152,156,157,158,160,161,162,163,164,165 +0404_00007 28,57,72,83,93,95,96,105,109,113,120,123,137,144,146,149,151,152,153,154,156,157,158,159,160,161,162,163,164,165 +0404_00008 37,43,57,62,72,77,78,83,89,92,95,96,97,106,110,117,119,120,121,127,131,133,137,142,143,150,151,152,154,156,157,158,159,161,162,163,164,165 +0404_00009 84,104,111,115,151,155,156,158,160,161,162,163,165 +0404_00010 54,66,72,74,82,90,91,92,95,97,98,100,104,105,109,110,111,112,113,116,117,121,126,127,128,131,132,135,137,138,139,141,142,143,144,145,146,147,149,151,152,153,154,155,156,157,158,159,160,161,162,163,164,165 +0404_00011 28,57,72,83,84,96,104,105,109,111,113,115,120,123,137,144,151,152,153,155,156,157,158,159,160,161,162,163,164,165 +0404_00012 66,74,84,104,111,112,115,149,151,155,156,158,160,161,162,163,165 +0404_00013 75,79,82,85,86,91,98,100,104,111,118,120,121,122,129,137,138,142,145,147,148,151,153,155,158,161,162,163,165 +0404_00014 57,66,72,75,83,85,86,91,93,96,98,99,100,101,105,111,112,113,115,116,120,121,122,126,127,128,129,137,139,143,144,145,146,147,148,149,152,153,156,157,158,159,160,161,162,163,164,165 +0404_00015 93,104,111,115,116,149,151,155,156,158,160,161,162,163,165 +0404_00016 19,75,83,85,89,91,93,96,97,98,105,108,111,116,121,122,123,126,127,128,129,132,136,137,139,140,143,145,146,147,148,150,152,154,156,157,158,159,160,161,162,163,164,165 +0404_00017 57,62,82,91,95,98,100,104,108,109,111,116,120,121,132,137,138,145,147,150,151,152,153,156,157,158,160,161,162,163,164,165 +0404_00018 54,66,72,74,82,90,95,97,100,104,105,109,112,113,116,126,127,128,129,131,132,138,139,140,141,143,144,145,146,149,150,151,152,153,155,156,157,158,159,160,161,162,163,164,165 +0404_00019 57,66,72,75,83,85,86,89,90,91,93,95,96,98,100,101,104,105,108,111,112,113,115,116,118,120,121,122,126,127,128,129,132,137,139,140,143,144,145,146,147,148,149,152,153,154,156,157,158,159,160,161,162,163,164,165 +0404_00020 28,57,72,83,93,96,104,105,109,111,113,115,116,120,123,137,144,149,151,152,153,155,156,157,158,159,160,161,162,163,164,165 +0404_00021 54,65,72,74,82,83,90,95,96,97,100,104,105,109,113,116,121,126,127,131,132,137,138,139,142,143,149,151,152,153,155,156,157,158,159,160,161,162,163,164,165 +0404_00022 52,62,65,75,80,83,92,93,94,95,96,97,110,113,117,120,121,122,124,127,133,135,137,142,143,144,148,149,150,154,156,158,160,161,162,163,164,165 +0404_00023 65,80,85,86,92,97,98,100,110,114,116,117,121,122,137,138,142,148,149,153,154,155,156,158,160,161,162,163,164,165 +0404_00024 84,90,91,104,108,111,114,115,116,118,129,147,149,151,155,156,158,160,161 +0404_00025 93,95,141,149,151,152,154,156,158,160,161,162,163,164,165 +0404_00026 84,104,111,115,116,144,149,150,151,155,156,158,160,161,162,163,165 +0404_00027 25,38,53,65,72,77,80,84,89,90,93,98,106,113,120,121,125,126,127,131,133,135,137,141,142,143,144,145,146,149,150,151,152,155,156,157,158,159,160,161,162,163,164,165 +0404_00028 25,38,53,62,65,77,79,80,84,98,105,106,120,121,125,131,133,135,137,142,144,145,150,151,156,158,161,162,163,165 +0404_00029 93,104,108,111,113,115,116,126,127,141,143,144,149,150,151,152,155,156,157,158,160,161,162,163,164,165 +0404_00030 19,26,50,57,66,76,80,83,85,86,89,92,96,97,98,99,100,101,105,109,110,111,112,117,120,121,122,127,128,129,132,135,137,138,142,143,144,145,147,148,152,153,154,156,157,158,159,161,162,163,164,165 +0404_00031 82,95,100,114,116,141,149,151,152,153,154,155,156,158,160,161,162,163,164,165 +0404_00032 33,36,38,54,57,58,62,65,66,67,72,74,75,77,79,80,82,83,85,86,88,90,92,94,95,96,97,98,100,104,109,110,111,112,113,116,117,118,120,121,122,124,126,127,129,130,131,132,133,135,137,138,139,141,142,143,144,146,147,148,149,150,151,152,153,155,156,157,158,159,160,161,162,163,164,165 +0404_00033 54,72,74,82,89,90,92,95,97,100,104,109,110,111,113,114,115,116,117,126,127,131,132,133,135,136,138,139,140,141,142,143,144,146,147,149,150,151,152,153,154,155,156,157,158,159,160,161,162,163,164,165 +0404_00034 50,74,76,90,93,99,104,108,111,115,116,141,147,149,151,155,156,158,160,161 +0404_00035 54,72,74,82,86,90,93,95,97,100,104,109,113,115,116,126,127,131,132,138,139,141,143,146,147,149,151,152,153,155,156,157,158,159,160,161,162,163,164,165 +0404_00036 62,66,74,85,86,90,91,93,97,100,104,108,112,113,115,118,122,126,127,128,129,132,139,141,143,145,147,148,149,150,152,153,155,157,158,159,160,161,162,163,164,165 +0404_00037 54,82,93,95,99,100,104,110,111,113,115,116,117,123,125,126,127,129,131,132,133,135,136,138,139,140,141,142,143,144,145,146,149,150,151,152,153,154,155,156,157,158,159,160,161,162,163,164,165,166 +0404_00038 54,66,72,74,82,90,95,97,100,104,105,109,112,113,116,118,126,127,128,131,132,138,139,141,143,144,145,146,147,149,151,152,153,154,155,156,157,158,159,160,161,162,163,164,165 +0404_00039 123,125,136,139,145,146,152,154,157,159,160,162,163,164,165 +0404_00040 72,85,86,92,93,100,110,113,114,116,117,122,126,127,138,139,141,143,144,146,148,149,150,152,153,154,155,156,157,158,159,160,161,162,163,164,165 +0404_00041 57,62,75,85,86,93,95,98,100,108,109,111,115,116,120,121,122,132,137,138,145,147,148,149,150,152,153,156,157,158,160,161,162,163,164,165 +0404_00042 54,72,74,82,90,93,95,97,100,104,108,109,113,116,123,126,127,131,132,138,139,140,141,143,146,147,149,151,152,153,154,155,156,157,158,159,160,161,162,163,164,165 +0404_00043 37,54,66,72,74,77,82,85,86,89,90,95,97,100,104,106,109,110,112,113,114,116,117,122,126,127,131,132,133,135,136,138,139,140,141,142,143,144,146,148,149,150,151,152,153,154,155,156,157,158,159,160,161,162,163,164,165 +0404_00044 23,54,66,74,82,85,86,89,93,95,100,104,106,110,112,113,116,117,122,123,126,127,131,132,136,139,140,141,142,143,146,148,149,151,152,153,154,155,156,157,158,159,160,161,162,163,164,165 +0404_00045 91,93,104,108,111,115,116,118,128,129,147,149,151,155,156,158,160,161,163,165 +0404_00046 34,54,72,74,82,90,95,97,99,100,104,109,113,116,126,127,131,132,138,139,143,144,146,149,150,151,152,153,155,156,157,158,159,160,161,162,163,164,165 +0404_00047 84,95,151,152,154,156,158,160,161,162,163,164,165 +0404_00048 19,75,83,85,89,93,96,97,98,105,108,111,116,121,122,123,126,127,128,129,132,136,137,140,143,145,146,147,148,149,150,152,154,156,157,158,159,160,161,162,163,164,165 +0404_00049 32,33,51,55,58,59,60,61,64,67,73,81,86,88,94,100,102,106,108,111,112,114,115,117,118,122,123,124,128,129,130,136,138,139,140,146,147,148,149,153,154,155,156,157,158,159,160,161,162,163,164,165 +0404_00050 62,66,75,85,86,93,98,100,109,111,112,114,115,116,118,121,122,123,126,128,129,137,138,145,147,148,149,153,154,155,157,158,159,160,161,162,163,164,165 +0404_00051 54,72,74,82,86,90,95,97,100,104,108,109,113,116,126,127,129,131,132,138,139,140,141,143,146,147,149,151,152,153,155,156,157,158,159,160,161,162,163,164,165 +0404_00052 37,38,65,75,77,79,80,82,83,85,89,92,93,95,96,97,98,100,104,105,106,108,110,111,113,115,116,117,120,121,122,125,127,128,129,136,137,138,141,142,143,144,145,147,148,149,150,151,153,154,155,156,158,159,160,161,162,163,164,165 +0404_00053 41,80,82,100,104,108,111,115,116,128,129,142,147,151,153,155,156,158,160,161,162,163,165 +0404_00054 28,57,72,75,83,85,86,95,96,100,105,109,111,113,114,115,118,120,121,122,123,128,129,137,138,144,146,147,148,152,153,154,155,156,157,158,159,160,161,162,163,164,165 +0404_00055 53,54,82,84,89,90,92,95,97,100,104,110,111,113,115,116,117,125,127,128,129,131,132,139,142,143,144,145,146,147,150,151,152,153,154,155,156,157,158,159,160,161,162,163,164,165 +0404_00056 57,89,91,98,105,113,115,123,125,127,132,136,137,139,140,143,144,145,146,150,152,154,155,157,159,160,162,163,164,165 +0404_00057 62,82,90,91,96,100,105,114,128,133,145,147,150,151,153,155,156,158,160,161,162,163,165 +0404_00058 66,72,74,92,104,110,111,112,113,117,123,125,126,127,131,132,133,135,136,139,140,141,143,145,146,149,151,152,154,155,156,157,158,159,160,161,162,163,164,165 +0404_00059 50,66,74,75,76,85,86,98,99,100,101,105,108,111,112,113,115,116,121,122,127,128,129,137,138,139,141,143,144,145,147,148,149,150,152,153,155,156,157,158,160,161,162,163,164,165 +0404_00060 32,33,51,55,58,59,60,61,64,67,69,73,81,82,84,88,89,90,94,95,97,100,102,104,106,111,112,113,114,115,116,117,118,123,124,125,126,127,130,131,133,135,136,139,140,142,143,144,145,146,147,148,150,151,152,153,154,155,156,157,158,159,160,161,162,163,164,165 +0404_00061 26,50,53,66,72,76,82,89,90,91,96,99,104,105,108,109,112,115,116,118,127,128,129,131,132,136,139,140,143,145,146,147,149,150,152,153,154,155,157,159,160,163,164,165 +0404_00062 26,50,53,66,72,76,82,89,90,91,96,99,104,105,108,109,112,115,116,118,127,128,129,131,132,136,139,140,143,145,146,147,149,150,152,153,154,155,157,159,160,163,164,165 +0404_00063 26,50,53,66,72,76,82,89,90,91,96,99,104,105,108,109,112,115,116,118,127,128,129,131,132,136,139,140,143,145,146,147,149,150,152,153,154,155,157,159,160,163,164,165 +0404_00064 75,83,85,86,96,100,108,111,114,115,118,121,122,128,129,137,138,147,148,153,155,156,158,160,161,162,163,165 +0404_00065 54,72,74,82,90,95,97,100,104,108,109,113,116,123,126,127,131,132,138,139,140,141,143,144,146,149,150,151,152,153,154,155,156,157,158,159,160,161,162,163,164,165 +0404_00066 24,38,53,54,69,71,72,77,78,84,90,91,94,95,97,102,104,105,109,111,113,119,124,125,126,127,131,132,139,142,143,145,146,151,152,153,155,156,157,158,159,161,162,163,164,165 +0404_00067 54,72,74,82,90,95,97,100,104,105,109,113,116,125,126,127,131,132,138,139,143,145,149,151,152,153,155,156,157,158,159,160,161,162,163,164,165 +0404_00068 34,54,72,74,82,90,95,97,99,100,104,109,113,116,126,127,128,131,132,138,139,143,144,149,150,151,152,153,155,156,157,158,159,160,161,162,163,164,165 +0404_00069 22,54,72,74,82,86,90,95,97,100,104,109,113,116,126,127,128,129,131,132,138,139,143,146,147,149,151,152,153,155,156,157,158,159,160,161,162,163,164,165 +0404_00070 19,37,75,77,84,85,99,105,106,110,117,121,122,125,135,137,142,144,145,148,151,154,156,158,161,162,163,164,165 +0404_00071 26,50,53,66,72,76,82,89,90,91,96,99,104,105,108,109,112,115,116,127,128,129,131,132,136,139,140,141,143,145,146,147,149,150,152,153,154,155,157,159,160,163,164,165 +0404_00072 66,75,85,86,93,98,100,101,105,108,111,112,113,115,116,118,121,122,126,127,128,129,137,143,144,145,147,148,149,152,153,156,157,158,160,161,162,163,164,165 +0404_00073 41,52,65,66,74,75,77,79,80,83,94,96,100,111,112,120,121,122,124,137,141,142,148,149,153,155,156,158,160,161,162,163,165 +0404_00074 26,50,57,66,72,74,76,82,83,89,91,96,99,101,104,105,108,109,112,115,116,120,123,127,128,129,131,132,136,137,139,140,141,143,145,146,147,149,150,152,153,154,155,157,159,160,163,164,165 +0404_00075 53,97,123,125,131,133,135,139,144,145,149,150,151,154,156,157,158,159,160,161,162,163,164,165 +0404_00076 57,83,85,86,93,95,96,100,111,115,116,122,129,132,137,148,149,152,153,155,156,158,160,161,162,163,164,165 +0404_00077 17,85,86,93,100,111,115,116,122,129,148,149,153,155,156,158,160,161,162,163,165 +0404_00078 75,80,85,86,92,98,100,110,111,114,117,118,121,122,125,128,129,132,133,135,137,138,142,145,147,148,153,154,155,156,158,160,161,162,163,164,165 +0404_00079 54,65,72,82,83,86,90,91,93,95,96,97,100,104,105,109,111,113,121,125,126,127,128,129,131,132,137,138,139,140,142,143,144,145,146,147,150,151,152,153,155,156,157,158,159,160,161,162,163,164,165 +0404_00080 19,50,76,82,86,93,99,100,104,105,111,115,116,118,125,144,145,147,151,153,155,158,160,161,162,163,165 +0404_00081 26,50,57,66,72,76,78,83,89,91,92,95,96,97,99,101,104,105,108,109,110,112,115,116,117,119,120,121,123,126,127,128,129,132,136,137,139,140,141,143,145,146,147,149,150,152,153,154,155,156,157,158,159,160,161,163,164,165 +0404_00082 66,74,85,86,93,108,111,112,114,115,116,122,125,129,132,141,145,148,149,152,154,155,156,158,160,161,162,163,164,165 +0404_00083 53,54,82,86,89,90,91,95,100,104,109,111,113,118,125,126,127,128,129,131,132,138,139,140,143,144,145,146,147,150,151,152,153,155,157,158,159,161,162,163,164,165 +0404_00084 24,45,49,50,56,62,63,70,71,76,93,94,97,98,99,102,119,121,122,123,124,126,130,133,135,136,137,140,141,142,144,145,146,148,149,150,151,154,156,157,158,159,160,161,162,163,164,165 +0404_00085 19,50,74,76,85,86,93,99,100,105,111,115,116,118,122,125,144,145,147,148,149,153,155,158,160,161,162,163,165 +0404_00086 24,32,33,49,51,55,56,58,60,61,63,67,69,70,71,73,88,93,94,95,97,102,106,112,113,117,119,122,124,125,126,127,130,133,135,136,140,142,143,144,145,146,148,150,151,152,156,157,158,159,160,161,162,163,164,165 +0404_00087 17,26,50,66,76,90,91,96,99,104,105,108,112,114,118,127,128,129,132,139,143,145,147,150,152,154,155,157,159,160,163,164,165 +0404_00088 85,86,93,100,111,115,116,122,125,129,145,148,149,153,155,156,158,160,161,162,163,165 +0404_00089 66,74,90,91,108,109,112,113,115,116,118,123,126,127,132,139,141,143,144,146,147,149,150,152,153,154,155,157,159,160,162,163,164,165 +0404_00090 17,26,50,66,76,90,91,96,99,104,105,108,112,115,116,118,127,128,129,132,139,143,145,147,149,150,152,154,157,159,160,163,164,165 +0404_00091 26,50,66,76,90,91,96,99,104,105,108,112,114,116,118,127,128,129,132,139,143,145,147,149,150,152,154,155,157,159,160,163,164,165 +0404_00092 50,57,66,74,76,89,90,91,98,99,105,108,112,113,114,115,116,118,123,127,129,131,137,139,140,141,143,144,145,146,147,149,152,154,155,157,159,160,162,163,164,165 +0404_00093 57,66,75,83,85,86,92,95,96,98,100,108,109,110,111,112,115,117,118,120,121,122,125,129,132,137,138,142,145,147,148,153,154,155,156,157,158,159,160,161,162,163,164,165 +0404_00094 50,74,76,85,86,93,95,99,100,109,111,113,114,115,116,122,125,126,127,132,138,141,143,145,147,148,149,152,153,155,157,158,160,161,162,163,164,165 +0404_00095 57,62,75,85,86,95,98,100,108,109,111,114,116,118,120,121,122,123,125,126,128,129,132,137,138,145,146,147,148,149,150,152,153,154,155,156,157,158,159,160,161,162,163,164,165 +0404_00096 52,62,65,74,75,79,80,83,85,86,92,93,94,95,96,97,100,108,110,111,113,115,116,117,120,121,122,124,125,127,129,133,135,137,141,142,143,144,145,148,149,150,153,154,155,156,158,160,161,162,163,164,165 +0404_00097 22,57,66,72,74,75,83,85,86,89,90,91,93,96,98,100,101,105,108,111,112,113,116,118,120,121,122,126,127,128,129,131,132,137,138,139,140,141,143,144,145,146,147,148,149,150,152,153,155,156,157,158,159,160,161,162,163,164,165 diff --git a/processed_data/0404/0404_fingerprints_maccs_isomeric_success.tsv b/processed_data/0404/0404_fingerprints_maccs_isomeric_success.tsv new file mode 100644 index 000000000..cf313bcf1 --- /dev/null +++ b/processed_data/0404/0404_fingerprints_maccs_isomeric_success.tsv @@ -0,0 +1,98 @@ +id bits.on +0404_00001 54,93,95,131,139,149,151,152,156,157,158,160,161,162,163,164,165 +0404_00002 54,93,95,131,139,149,151,152,156,157,158,160,161,162,163,164,165 +0404_00003 19,38,52,65,70,77,79,80,83,94,96,100,105,111,118,120,121,122,124,128,129,130,137,142,144,147,148,153,156,158,161,162,165 +0404_00004 93,95,149,151,152,154,156,158,160,161,162,163,164,165 +0404_00005 53,54,82,89,95,100,104,111,113,115,116,125,127,129,131,132,139,140,143,145,146,151,152,153,155,156,157,158,159,160,161,162,163,164,165 +0404_00006 74,85,86,93,95,122,139,141,148,149,152,156,157,158,160,161,162,163,164,165 +0404_00007 28,57,72,83,93,95,96,105,109,113,120,123,137,144,146,149,151,152,153,154,156,157,158,159,160,161,162,163,164,165 +0404_00008 37,43,57,62,72,77,78,83,89,92,95,96,97,106,110,117,119,120,121,127,131,133,137,142,143,150,151,152,154,156,157,158,159,161,162,163,164,165 +0404_00009 84,104,111,115,151,155,156,158,160,161,162,163,165 +0404_00010 54,66,72,74,82,90,91,92,95,97,98,100,104,105,109,110,111,112,113,116,117,121,126,127,128,131,132,135,137,138,139,141,142,143,144,145,146,147,149,151,152,153,154,155,156,157,158,159,160,161,162,163,164,165 +0404_00011 28,57,72,83,84,96,104,105,109,111,113,115,120,123,137,144,151,152,153,155,156,157,158,159,160,161,162,163,164,165 +0404_00012 66,74,84,104,111,112,115,149,151,155,156,158,160,161,162,163,165 +0404_00013 75,79,82,85,86,91,98,100,104,111,118,120,121,122,129,137,138,142,145,147,148,151,153,155,158,161,162,163,165 +0404_00014 57,66,72,75,83,85,86,91,93,96,98,99,100,101,105,111,112,113,115,116,120,121,122,126,127,128,129,137,139,143,144,145,146,147,148,149,152,153,156,157,158,159,160,161,162,163,164,165 +0404_00015 93,104,111,115,116,149,151,155,156,158,160,161,162,163,165 +0404_00016 19,75,83,85,89,91,93,96,97,98,105,108,111,116,121,122,123,126,127,128,129,132,136,137,139,140,143,145,146,147,148,150,152,154,156,157,158,159,160,161,162,163,164,165 +0404_00017 57,62,82,91,95,98,100,104,108,109,111,116,120,121,132,137,138,145,147,150,151,152,153,156,157,158,160,161,162,163,164,165 +0404_00018 54,66,72,74,82,90,95,97,100,104,105,109,112,113,116,126,127,128,129,131,132,138,139,140,141,143,144,145,146,149,150,151,152,153,155,156,157,158,159,160,161,162,163,164,165 +0404_00019 57,66,72,75,83,85,86,89,90,91,93,95,96,98,100,101,104,105,108,111,112,113,115,116,118,120,121,122,126,127,128,129,132,137,139,140,143,144,145,146,147,148,149,152,153,154,156,157,158,159,160,161,162,163,164,165 +0404_00020 28,57,72,83,93,96,104,105,109,111,113,115,116,120,123,137,144,149,151,152,153,155,156,157,158,159,160,161,162,163,164,165 +0404_00021 54,65,72,74,82,83,90,95,96,97,100,104,105,109,113,116,121,126,127,131,132,137,138,139,142,143,149,151,152,153,155,156,157,158,159,160,161,162,163,164,165 +0404_00022 52,62,65,75,80,83,92,93,94,95,96,97,110,113,117,120,121,122,124,127,133,135,137,142,143,144,148,149,150,154,156,158,160,161,162,163,164,165 +0404_00023 65,80,85,86,92,97,98,100,110,114,116,117,121,122,137,138,142,148,149,153,154,155,156,158,160,161,162,163,164,165 +0404_00024 84,90,91,104,108,111,114,115,116,118,129,147,149,151,155,156,158,160,161 +0404_00025 93,95,141,149,151,152,154,156,158,160,161,162,163,164,165 +0404_00026 84,104,111,115,116,144,149,150,151,155,156,158,160,161,162,163,165 +0404_00027 25,38,53,65,72,77,80,84,89,90,93,98,106,113,120,121,125,126,127,131,133,135,137,141,142,143,144,145,146,149,150,151,152,155,156,157,158,159,160,161,162,163,164,165 +0404_00028 25,38,53,62,65,77,79,80,84,98,105,106,120,121,125,131,133,135,137,142,144,145,150,151,156,158,161,162,163,165 +0404_00029 93,104,108,111,113,115,116,126,127,141,143,144,149,150,151,152,155,156,157,158,160,161,162,163,164,165 +0404_00030 19,26,50,57,66,76,80,83,85,86,89,92,96,97,98,99,100,101,105,109,110,111,112,117,120,121,122,127,128,129,132,135,137,138,142,143,144,145,147,148,152,153,154,156,157,158,159,161,162,163,164,165 +0404_00031 82,95,100,114,116,141,149,151,152,153,154,155,156,158,160,161,162,163,164,165 +0404_00032 33,36,38,54,57,58,62,65,66,67,72,74,75,77,79,80,82,83,85,86,88,90,92,94,95,96,97,98,100,104,109,110,111,112,113,116,117,118,120,121,122,124,126,127,129,130,131,132,133,135,137,138,139,141,142,143,144,146,147,148,149,150,151,152,153,155,156,157,158,159,160,161,162,163,164,165 +0404_00033 54,72,74,82,89,90,92,95,97,100,104,109,110,111,113,114,115,116,117,126,127,131,132,133,135,136,138,139,140,141,142,143,144,146,147,149,150,151,152,153,154,155,156,157,158,159,160,161,162,163,164,165 +0404_00034 50,74,76,90,93,99,104,108,111,115,116,141,147,149,151,155,156,158,160,161 +0404_00035 54,72,74,82,86,90,93,95,97,100,104,109,113,115,116,126,127,131,132,138,139,141,143,146,147,149,151,152,153,155,156,157,158,159,160,161,162,163,164,165 +0404_00036 62,66,74,85,86,90,91,93,97,100,104,108,112,113,115,118,122,126,127,128,129,132,139,141,143,145,147,148,149,150,152,153,155,157,158,159,160,161,162,163,164,165 +0404_00037 54,82,93,95,99,100,104,110,111,113,115,116,117,123,125,126,127,129,131,132,133,135,136,138,139,140,141,142,143,144,145,146,149,150,151,152,153,154,155,156,157,158,159,160,161,162,163,164,165,166 +0404_00038 54,66,72,74,82,90,95,97,100,104,105,109,112,113,116,118,126,127,128,131,132,138,139,141,143,144,145,146,147,149,151,152,153,154,155,156,157,158,159,160,161,162,163,164,165 +0404_00039 123,125,136,139,145,146,152,154,157,159,160,162,163,164,165 +0404_00040 72,85,86,92,93,100,110,113,114,116,117,122,126,127,138,139,141,143,144,146,148,149,150,152,153,154,155,156,157,158,159,160,161,162,163,164,165 +0404_00041 57,62,75,85,86,93,95,98,100,108,109,111,115,116,120,121,122,132,137,138,145,147,148,149,150,152,153,156,157,158,160,161,162,163,164,165 +0404_00042 54,72,74,82,90,93,95,97,100,104,108,109,113,116,123,126,127,131,132,138,139,140,141,143,146,147,149,151,152,153,154,155,156,157,158,159,160,161,162,163,164,165 +0404_00043 37,54,66,72,74,77,82,85,86,89,90,95,97,100,104,106,109,110,112,113,114,116,117,122,126,127,131,132,133,135,136,138,139,140,141,142,143,144,146,148,149,150,151,152,153,154,155,156,157,158,159,160,161,162,163,164,165 +0404_00044 23,54,66,74,82,85,86,89,93,95,100,104,106,110,112,113,116,117,122,123,126,127,131,132,136,139,140,141,142,143,146,148,149,151,152,153,154,155,156,157,158,159,160,161,162,163,164,165 +0404_00045 91,93,104,108,111,115,116,118,128,129,147,149,151,155,156,158,160,161,163,165 +0404_00046 34,54,72,74,82,90,95,97,99,100,104,109,113,116,126,127,131,132,138,139,143,144,146,149,150,151,152,153,155,156,157,158,159,160,161,162,163,164,165 +0404_00047 84,95,151,152,154,156,158,160,161,162,163,164,165 +0404_00048 19,75,83,85,89,93,96,97,98,105,108,111,116,121,122,123,126,127,128,129,132,136,137,140,143,145,146,147,148,149,150,152,154,156,157,158,159,160,161,162,163,164,165 +0404_00049 32,33,51,55,58,59,60,61,64,67,73,81,86,88,94,100,102,106,108,111,112,114,115,117,118,122,123,124,128,129,130,136,138,139,140,146,147,148,149,153,154,155,156,157,158,159,160,161,162,163,164,165 +0404_00050 62,66,75,85,86,93,98,100,109,111,112,114,115,116,118,121,122,123,126,128,129,137,138,145,147,148,149,153,154,155,157,158,159,160,161,162,163,164,165 +0404_00051 54,72,74,82,86,90,95,97,100,104,108,109,113,116,126,127,129,131,132,138,139,140,141,143,146,147,149,151,152,153,155,156,157,158,159,160,161,162,163,164,165 +0404_00052 37,38,65,75,77,79,80,82,83,85,89,92,93,95,96,97,98,100,104,105,106,108,110,111,113,115,116,117,120,121,122,125,127,128,129,136,137,138,141,142,143,144,145,147,148,149,150,151,153,154,155,156,158,159,160,161,162,163,164,165 +0404_00053 41,80,82,100,104,108,111,115,116,128,129,142,147,151,153,155,156,158,160,161,162,163,165 +0404_00054 28,57,72,75,83,85,86,95,96,100,105,109,111,113,114,115,118,120,121,122,123,128,129,137,138,144,146,147,148,152,153,154,155,156,157,158,159,160,161,162,163,164,165 +0404_00055 53,54,82,84,89,90,92,95,97,100,104,110,111,113,115,116,117,125,127,128,129,131,132,139,142,143,144,145,146,147,150,151,152,153,154,155,156,157,158,159,160,161,162,163,164,165 +0404_00056 57,89,91,98,105,113,115,123,125,127,132,136,137,139,140,143,144,145,146,150,152,154,155,157,159,160,162,163,164,165 +0404_00057 62,82,90,91,96,100,105,114,128,133,145,147,150,151,153,155,156,158,160,161,162,163,165 +0404_00058 66,72,74,92,104,110,111,112,113,117,123,125,126,127,131,132,133,135,136,139,140,141,143,145,146,149,151,152,154,155,156,157,158,159,160,161,162,163,164,165 +0404_00059 50,66,74,75,76,85,86,98,99,100,101,105,108,111,112,113,115,116,121,122,127,128,129,137,138,139,141,143,144,145,147,148,149,150,152,153,155,156,157,158,160,161,162,163,164,165 +0404_00060 32,33,51,55,58,59,60,61,64,67,69,73,81,82,84,88,89,90,94,95,97,100,102,104,106,111,112,113,114,115,116,117,118,123,124,125,126,127,130,131,133,135,136,139,140,142,143,144,145,146,147,148,150,151,152,153,154,155,156,157,158,159,160,161,162,163,164,165 +0404_00061 26,50,53,66,72,76,82,89,90,91,96,99,104,105,108,109,112,115,116,118,127,128,129,131,132,136,139,140,143,145,146,147,149,150,152,153,154,155,157,159,160,163,164,165 +0404_00062 26,50,53,66,72,76,82,89,90,91,96,99,104,105,108,109,112,115,116,118,127,128,129,131,132,136,139,140,143,145,146,147,149,150,152,153,154,155,157,159,160,163,164,165 +0404_00063 26,50,53,66,72,76,82,89,90,91,96,99,104,105,108,109,112,115,116,118,127,128,129,131,132,136,139,140,143,145,146,147,149,150,152,153,154,155,157,159,160,163,164,165 +0404_00064 75,83,85,86,96,100,108,111,114,115,118,121,122,128,129,137,138,147,148,153,155,156,158,160,161,162,163,165 +0404_00065 54,72,74,82,90,95,97,100,104,108,109,113,116,123,126,127,131,132,138,139,140,141,143,144,146,149,150,151,152,153,154,155,156,157,158,159,160,161,162,163,164,165 +0404_00066 24,38,53,54,69,71,72,77,78,84,90,91,94,95,97,102,104,105,109,111,113,119,124,125,126,127,131,132,139,142,143,145,146,151,152,153,155,156,157,158,159,161,162,163,164,165 +0404_00067 54,72,74,82,90,95,97,100,104,105,109,113,116,125,126,127,131,132,138,139,143,145,149,151,152,153,155,156,157,158,159,160,161,162,163,164,165 +0404_00068 34,54,72,74,82,90,95,97,99,100,104,109,113,116,126,127,128,131,132,138,139,143,144,149,150,151,152,153,155,156,157,158,159,160,161,162,163,164,165 +0404_00069 22,54,72,74,82,86,90,95,97,100,104,109,113,116,126,127,128,129,131,132,138,139,143,146,147,149,151,152,153,155,156,157,158,159,160,161,162,163,164,165 +0404_00070 19,37,75,77,84,85,99,105,106,110,117,121,122,125,135,137,142,144,145,148,151,154,156,158,161,162,163,164,165 +0404_00071 26,50,53,66,72,76,82,89,90,91,96,99,104,105,108,109,112,115,116,127,128,129,131,132,136,139,140,141,143,145,146,147,149,150,152,153,154,155,157,159,160,163,164,165 +0404_00072 66,75,85,86,93,98,100,101,105,108,111,112,113,115,116,118,121,122,126,127,128,129,137,143,144,145,147,148,149,152,153,156,157,158,160,161,162,163,164,165 +0404_00073 41,52,65,66,74,75,77,79,80,83,94,96,100,111,112,120,121,122,124,137,141,142,148,149,153,155,156,158,160,161,162,163,165 +0404_00074 26,50,57,66,72,74,76,82,83,89,91,96,99,101,104,105,108,109,112,115,116,120,123,127,128,129,131,132,136,137,139,140,141,143,145,146,147,149,150,152,153,154,155,157,159,160,163,164,165 +0404_00075 53,97,123,125,131,133,135,139,144,145,149,150,151,154,156,157,158,159,160,161,162,163,164,165 +0404_00076 57,83,85,86,93,95,96,100,111,115,116,122,129,132,137,148,149,152,153,155,156,158,160,161,162,163,164,165 +0404_00077 17,85,86,93,100,111,115,116,122,129,148,149,153,155,156,158,160,161,162,163,165 +0404_00078 75,80,85,86,92,98,100,110,111,114,117,118,121,122,125,128,129,132,133,135,137,138,142,145,147,148,153,154,155,156,158,160,161,162,163,164,165 +0404_00079 54,65,72,82,83,86,90,91,93,95,96,97,100,104,105,109,111,113,121,125,126,127,128,129,131,132,137,138,139,140,142,143,144,145,146,147,150,151,152,153,155,156,157,158,159,160,161,162,163,164,165 +0404_00080 19,50,76,82,86,93,99,100,104,105,111,115,116,118,125,144,145,147,151,153,155,158,160,161,162,163,165 +0404_00081 26,50,57,66,72,76,78,83,89,91,92,95,96,97,99,101,104,105,108,109,110,112,115,116,117,119,120,121,123,126,127,128,129,132,136,137,139,140,141,143,145,146,147,149,150,152,153,154,155,156,157,158,159,160,161,163,164,165 +0404_00082 66,74,85,86,93,108,111,112,114,115,116,122,125,129,132,141,145,148,149,152,154,155,156,158,160,161,162,163,164,165 +0404_00083 53,54,82,86,89,90,91,95,100,104,109,111,113,118,125,126,127,128,129,131,132,138,139,140,143,144,145,146,147,150,151,152,153,155,157,158,159,161,162,163,164,165 +0404_00084 24,45,49,50,56,62,63,70,71,76,93,94,97,98,99,102,119,121,122,123,124,126,130,133,135,136,137,140,141,142,144,145,146,148,149,150,151,154,156,157,158,159,160,161,162,163,164,165 +0404_00085 19,50,74,76,85,86,93,99,100,105,111,115,116,118,122,125,144,145,147,148,149,153,155,158,160,161,162,163,165 +0404_00086 24,32,33,49,51,55,56,58,60,61,63,67,69,70,71,73,88,93,94,95,97,102,106,112,113,117,119,122,124,125,126,127,130,133,135,136,140,142,143,144,145,146,148,150,151,152,156,157,158,159,160,161,162,163,164,165 +0404_00087 17,26,50,66,76,90,91,96,99,104,105,108,112,114,118,127,128,129,132,139,143,145,147,150,152,154,155,157,159,160,163,164,165 +0404_00088 85,86,93,100,111,115,116,122,125,129,145,148,149,153,155,156,158,160,161,162,163,165 +0404_00089 66,74,90,91,108,109,112,113,115,116,118,123,126,127,132,139,141,143,144,146,147,149,150,152,153,154,155,157,159,160,162,163,164,165 +0404_00090 17,26,50,66,76,90,91,96,99,104,105,108,112,115,116,118,127,128,129,132,139,143,145,147,149,150,152,154,157,159,160,163,164,165 +0404_00091 26,50,66,76,90,91,96,99,104,105,108,112,114,116,118,127,128,129,132,139,143,145,147,149,150,152,154,155,157,159,160,163,164,165 +0404_00092 50,57,66,74,76,89,90,91,98,99,105,108,112,113,114,115,116,118,123,127,129,131,137,139,140,141,143,144,145,146,147,149,152,154,155,157,159,160,162,163,164,165 +0404_00093 57,66,75,83,85,86,92,95,96,98,100,108,109,110,111,112,115,117,118,120,121,122,125,129,132,137,138,142,145,147,148,153,154,155,156,157,158,159,160,161,162,163,164,165 +0404_00094 50,74,76,85,86,93,95,99,100,109,111,113,114,115,116,122,125,126,127,132,138,141,143,145,147,148,149,152,153,155,157,158,160,161,162,163,164,165 +0404_00095 57,62,75,85,86,95,98,100,108,109,111,114,116,118,120,121,122,123,125,126,128,129,132,137,138,145,146,147,148,149,150,152,153,154,155,156,157,158,159,160,161,162,163,164,165 +0404_00096 52,62,65,74,75,79,80,83,85,86,92,93,94,95,96,97,100,108,110,111,113,115,116,117,120,121,122,124,125,127,129,133,135,137,141,142,143,144,145,148,149,150,153,154,155,156,158,160,161,162,163,164,165 +0404_00097 22,57,66,72,74,75,83,85,86,89,90,91,93,96,98,100,101,105,108,111,112,113,116,118,120,121,122,126,127,128,129,131,132,137,138,139,140,141,143,144,145,146,147,148,149,150,152,153,155,156,157,158,159,160,161,162,163,164,165 diff --git a/processed_data/0404/0404_fingerprints_pubchem_canonical_success.tsv b/processed_data/0404/0404_fingerprints_pubchem_canonical_success.tsv new file mode 100644 index 000000000..d5db0bbb0 --- /dev/null +++ b/processed_data/0404/0404_fingerprints_pubchem_canonical_success.tsv @@ -0,0 +1,98 @@ +id bits.on +0404_00001 10,11,12,15,19,179,180,256,284,285,286,287,300,309,333,334,339,340,341,342,345,346,347,352,353,356,357,366,367,371,372,375,385,391,393,394,407,417,431,435,442,447,471,491,517,521,525,529,541,549,553,557,565,567,571,572,574,575,579,583,585,593,596,600,604,608,609,614,618,619,620,635,638,641,642,644,656,660,661,665,668,669,678,679,680,681,684,689,690,697,699,709,710,711 +0404_00002 10,11,12,15,19,179,180,256,284,285,286,287,300,309,333,334,339,340,341,342,345,346,347,352,353,356,357,366,367,371,372,375,385,391,393,394,407,417,431,435,442,447,471,491,517,521,525,529,541,549,553,557,565,567,571,572,574,575,579,583,585,593,596,600,604,608,609,614,618,619,620,635,638,641,642,644,656,660,661,665,668,669,678,679,680,681,684,689,690,697,699,709,710,711 +0404_00003 10,11,15,16,17,144,146,147,214,219,220,256,257,284,285,286,301,333,345,346,352,359,360,366,376,380,390,391,397,419,423,439,443,451,454,487,488,497,505,516,518,520,522,539,540,541,561,583,593,597,614,655,657,680,684 +0404_00004 10,11,12,15,19,179,180,256,284,285,286,287,300,333,334,339,341,342,345,346,352,353,356,357,366,371,372,375,385,391,393,394,417,421,431,433,435,442,444,447,471,491,494,517,521,525,529,536,537,541,553,554,557,565,571,579,580,583,585,593,596,598,600,603,604,608,609,614,619,624,635,641,644,661,665,669,672,673,678,679,680,684,685,689,693,697,705,709,710,711 +0404_00005 10,11,12,13,15,19,20,21,179,180,186,187,256,258,284,285,286,287,300,309,333,334,339,340,341,342,345,346,347,352,353,356,357,366,367,371,372,375,382,383,385,391,393,394,407,417,431,435,442,447,471,491,499,517,521,525,529,541,542,543,549,553,557,565,567,571,572,574,575,576,579,583,585,591,593,596,600,604,607,608,609,614,618,619,620,635,638,640,641,642,644,652,654,656,657,660,661,665,668,669,678,679,680,681,682,684,689,690,691,692,697,699,700,702,703,709,710,711,715,736,741,778,799,804 +0404_00006 10,11,12,15,19,179,180,256,284,285,286,287,309,333,334,339,340,341,342,345,346,347,352,353,356,357,366,367,371,372,375,385,391,392,407,417,431,435,442,447,471,491,517,521,525,541,549,553,557,565,567,571,572,574,575,579,583,585,593,596,600,604,608,609,614,618,619,620,635,638,641,642,656,660,661,665,668,669,678,679,680,681,684,689,690,697,699,709,710,711 +0404_00007 10,11,12,15,19,20,144,150,179,180,256,284,285,286,287,300,333,334,339,341,342,345,346,352,353,356,357,366,367,368,371,372,375,381,382,383,385,391,393,394,406,417,421,431,433,435,442,444,447,471,477,491,494,499,517,521,525,529,536,537,541,542,543,545,549,553,554,557,564,565,566,568,571,574,575,579,580,583,585,590,593,595,596,598,600,603,604,605,607,608,609,611,614,619,620,624,627,631,635,638,641,642,644,652,656,661,662,663,665,667,669,672,673,678,679,680,681,684,685,687,689,690,692,693,694,697,699,700,703,704,705,706,709,710,711,715,736,762,778,799,825 +0404_00008 10,11,12,15,16,19,20,144,146,147,179,180,256,284,285,286,287,300,333,334,340,342,345,347,352,353,356,357,367,371,372,376,385,391,393,394,406,417,419,421,431,435,440,442,444,447,451,452,463,471,489,491,517,520,521,525,536,538,549,553,557,560,565,567,571,574,575,579,580,583,585,593,595,596,597,598,600,604,605,606,608,609,613,614,616,619,620,635,638,641,642,644,656,660,661,665,667,669,678,679,680,681,684,685,689,690,693,697,699,705,709,710,711 +0404_00009 10,11,12,15,179,180,256,284,285,286,300,333,334,339,341,345,346,352,356,357,366,371,372,375,385,394,417,431,435,442,447,471,491,517,521,525,529,553,557,565,571,579,583,585,593,596,600,604,608,609,619,635,641,644,661,665,669,678,679,680,684,689,697,709,710,711 +0404_00010 10,11,12,13,15,16,19,20,179,180,184,185,186,256,284,285,286,287,300,309,333,334,337,340,341,342,345,346,347,352,353,356,357,366,367,371,372,375,377,378,382,383,385,391,393,394,406,407,417,421,431,435,438,440,442,444,447,450,452,465,471,477,491,496,499,503,517,521,525,529,536,541,542,543,546,547,549,550,553,557,565,566,567,568,571,572,574,575,579,580,583,585,586,590,593,595,596,600,601,604,605,607,608,609,614,615,619,620,621,627,629,633,634,635,638,639,641,642,644,646,652,653,656,657,658,660,661,663,664,665,666,667,669,678,679,680,681,684,685,689,690,692,693,694,696,697,699,703,704,705,706,708,709,710,711,743,757,759,806,820,822 +0404_00011 10,11,12,15,19,20,144,150,179,180,256,284,285,286,287,300,333,334,339,341,342,345,346,352,353,356,357,366,367,368,371,372,375,381,382,383,385,394,406,417,431,435,442,447,471,477,491,499,517,521,525,529,542,543,545,549,553,557,564,565,566,568,571,574,575,579,583,585,590,593,595,596,600,604,605,607,608,609,611,619,620,627,631,635,638,641,642,644,652,656,661,662,663,665,667,669,678,679,680,681,684,689,690,692,697,699,700,704,709,710,711,715,736,762,778,799,825 +0404_00012 10,11,12,15,179,180,256,284,285,286,300,333,334,337,341,345,352,356,357,371,372,375,385,394,417,431,435,442,447,471,491,517,521,525,553,557,565,571,579,583,585,593,596,600,604,608,609,619,635,641,644,661,665,669,678,679,680,684,689,697,698,709,710,711 +0404_00013 10,11,12,15,16,179,180,181,182,186,256,284,285,286,300,333,334,345,346,352,356,357,366,371,372,385,391,392,393,394,417,431,435,442,447,465,471,491,517,521,525,529,541,550,553,557,565,570,571,579,583,585,593,596,600,604,608,609,612,614,619,629,634,635,641,644,657,661,665,669,678,679,680,684,689,709,710,711 +0404_00014 10,11,12,13,15,19,20,144,150,179,180,181,182,183,186,190,193,200,256,284,285,286,287,309,333,334,335,336,339,340,341,342,345,346,347,352,353,356,357,366,367,371,372,375,382,383,385,391,392,406,407,417,431,435,442,447,471,477,491,499,517,521,525,541,542,543,545,549,553,557,565,566,568,571,572,574,575,579,583,585,590,593,595,596,600,604,605,607,608,609,614,615,618,619,620,621,627,631,633,635,638,641,642,652,656,657,661,663,664,665,667,668,669,678,679,680,681,683,684,689,690,691,692,697,698,699,700,701,702,703,704,709,710,711,712,713,715,736,756,757,762,777,778,780,798,799,801,819,820,822,825 +0404_00015 10,11,12,15,179,180,256,284,285,286,300,333,334,339,341,345,346,352,356,357,366,371,372,375,385,391,393,394,417,431,435,442,447,471,491,517,521,525,529,541,553,557,565,571,579,583,585,593,596,600,604,608,609,614,619,635,641,644,661,665,669,678,679,680,684,689,697,709,710,711 +0404_00016 10,11,12,13,15,19,20,21,144,146,147,179,180,181,182,186,256,284,285,286,287,309,333,334,336,339,340,341,342,345,346,347,352,353,356,357,366,367,371,372,375,381,385,391,392,406,407,417,421,431,435,441,442,444,447,453,471,491,494,517,521,525,536,541,549,553,554,557,565,571,574,575,579,580,581,582,583,585,593,595,596,598,600,604,605,609,614,615,618,619,620,624,635,638,639,640,641,642,643,656,657,661,665,667,669,672,673,678,679,680,681,684,685,689,690,692,693,696,697,698,699,703,704,705,708,709,710,711 +0404_00017 10,11,12,15,19,179,180,181,182,186,256,284,285,286,287,300,333,334,339,340,341,342,345,346,347,352,353,356,357,366,367,371,372,375,385,391,393,394,406,417,431,435,442,447,471,491,517,521,525,529,541,549,553,557,565,567,571,574,575,579,583,585,593,595,596,600,604,605,608,609,614,615,616,619,620,635,638,641,642,644,656,657,660,661,665,667,669,678,679,680,681,684,689,690,697,699,709,710,711 +0404_00018 10,11,12,13,15,19,20,21,179,180,183,186,256,284,285,286,287,300,309,333,334,337,340,341,342,345,346,347,352,353,356,357,366,367,371,372,375,382,383,385,391,393,394,406,407,417,431,435,442,447,471,477,491,499,517,521,525,529,541,542,543,549,553,557,565,566,567,568,571,572,574,575,579,583,585,590,595,596,600,604,605,607,609,614,615,618,619,620,621,627,633,635,638,639,641,642,644,652,656,657,660,661,663,664,665,667,669,678,679,680,681,682,689,690,691,697,699,700,701,702,709,710,711,713,736,756,757,778,799,819,820,825 +0404_00019 10,11,12,13,15,19,20,21,144,150,179,180,181,182,183,186,187,193,200,256,284,285,286,287,309,333,334,335,338,339,340,341,342,345,346,347,352,353,356,357,366,367,371,372,375,382,383,385,391,392,406,407,417,421,431,433,435,442,444,447,463,471,477,491,499,517,521,525,536,538,541,542,543,545,549,553,557,565,566,567,568,571,574,575,579,580,583,585,590,593,595,596,600,604,605,606,607,608,609,614,615,618,619,620,621,627,631,633,635,638,640,641,642,652,656,657,660,661,663,665,667,669,678,679,680,681,682,683,684,685,687,689,690,691,692,693,694,696,697,698,699,700,701,702,703,704,705,706,708,709,710,711,712,713,715,736,756,757,762,777,778,780,798,799,801,804,819,820,822,825,827 +0404_00020 10,11,12,15,19,20,144,150,179,180,256,284,285,286,287,300,333,334,339,341,342,345,346,352,353,356,357,366,367,368,371,372,375,381,382,383,385,391,393,394,406,417,431,435,442,447,471,477,491,499,517,521,525,529,541,542,543,545,549,553,557,564,565,566,568,571,574,575,579,583,585,590,593,595,596,600,604,605,607,608,609,611,614,619,620,627,631,635,638,641,642,644,652,656,661,662,663,665,667,669,678,679,680,681,684,689,690,692,697,699,700,703,704,709,710,711,715,736,762,778,799,825 +0404_00021 10,11,12,15,16,19,20,144,146,147,179,180,256,257,258,284,285,286,287,300,309,333,334,339,340,341,342,345,346,347,352,353,356,357,358,359,366,367,371,372,373,374,375,377,378,382,383,385,386,387,388,391,393,394,397,400,401,404,406,407,417,419,431,432,435,436,438,442,443,446,447,448,450,454,465,471,473,477,483,491,492,496,499,503,507,517,521,522,524,525,528,529,531,539,540,541,542,543,546,547,549,550,553,556,557,565,566,567,568,571,572,574,575,577,578,579,583,585,586,590,593,595,596,600,601,604,605,607,608,609,614,615,619,620,621,627,629,633,634,635,638,639,641,642,644,652,653,656,657,658,660,661,663,664,665,666,667,669,678,679,680,681,683,684,689,690,692,697,699,703,704,709,710,711,743,757,759,806,820,822 +0404_00022 10,11,12,15,16,19,144,146,147,179,180,256,257,258,284,285,286,287,301,333,341,345,352,353,356,358,359,366,371,372,375,377,378,382,385,388,391,397,417,419,421,423,432,435,438,440,442,443,444,447,450,452,454,465,468,471,478,483,491,494,496,497,503,516,517,519,521,522,524,525,531,536,539,540,541,546,547,550,553,554,556,557,565,571,578,579,580,581,583,585,586,593,594,596,600,601,602,604,608,609,614,617,619,622,624,625,629,634,635,641,645,646,657,658,661,665,666,669,672,674,678,679,680,684 +0404_00023 10,11,12,15,16,19,179,181,182,256,257,284,285,286,287,333,334,345,346,352,353,356,357,359,366,371,372,373,374,375,377,385,388,391,392,397,404,417,419,421,431,435,436,440,442,443,444,446,447,448,450,452,454,465,471,473,483,491,492,494,496,503,507,517,521,522,524,525,531,536,539,540,541,546,547,550,553,554,556,557,565,571,577,578,579,580,581,583,585,586,593,594,596,598,600,601,604,608,609,614,619,624,625,629,634,635,641,646,647,657,658,661,665,666,669,672,673,674,678,679,684,685,696,709,710 +0404_00024 10,11,15,284,285,286,300,333,339,341,345,346,352,366,375,394,529,583,593,644,680,684,689 +0404_00025 10,11,12,15,19,179,180,256,284,285,286,287,300,333,334,339,341,342,345,346,352,353,356,357,366,371,372,375,385,391,393,394,417,421,431,433,435,442,444,447,471,491,494,517,521,525,529,536,537,541,553,554,557,565,571,579,580,583,585,593,596,598,600,603,604,608,609,614,619,624,635,641,644,661,665,669,672,673,678,679,680,684,685,689,693,697,698,705,709,710,711,714,777 +0404_00026 10,11,12,15,179,180,256,284,285,286,300,333,334,339,341,345,346,352,356,357,366,371,372,375,385,394,417,431,435,442,447,471,491,517,521,525,529,553,557,565,571,579,583,585,593,596,600,604,608,609,619,635,641,644,661,665,669,678,679,680,684,689,697,709,710,711,713,756,819 +0404_00027 10,11,12,15,16,17,19,20,179,180,181,182,186,256,257,258,284,285,286,287,300,333,334,342,345,346,352,353,356,357,359,366,367,371,372,373,374,375,376,377,379,380,382,383,385,388,390,391,394,397,404,406,417,419,431,435,436,439,442,443,446,447,448,450,451,454,465,471,473,477,483,485,488,491,492,496,499,505,507,520,521,522,524,525,531,539,541,542,543,545,546,549,550,553,556,557,561,565,566,568,571,573,574,575,576,577,579,583,585,586,590,593,594,595,596,597,600,602,604,605,607,609,614,619,620,622,627,629,631,635,637,638,640,641,642,652,654,655,656,658,661,663,665,666,667,669,675,678,679,680,681,684,689,690,691,697,698,699,700,701,702,709,710,711,715,736,741,762,778,799,804,825 +0404_00028 10,11,12,15,16,17,179,180,181,182,186,188,189,193,256,257,258,259,260,284,285,286,300,333,334,341,345,352,356,357,358,359,360,371,372,376,377,378,379,380,385,387,388,389,390,391,394,397,404,417,419,431,432,435,438,439,442,443,447,450,451,454,465,471,473,483,485,486,488,491,496,500,505,507,517,520,521,524,525,531,539,546,548,550,553,556,557,561,565,570,571,573,577,578,579,583,585,586,593,594,596,597,600,602,604,608,609,612,614,619,622,629,634,635,637,641,655,657,658,661,665,666,669,675,678,679,680,684,689,697,709,710,711 +0404_00029 10,11,12,15,19,179,180,256,284,285,286,287,300,333,334,339,341,342,345,346,352,353,356,357,366,367,371,372,375,382,383,385,391,393,394,406,417,431,435,442,447,471,477,491,499,517,521,525,529,541,542,543,549,553,557,565,566,571,574,575,579,583,585,590,593,595,596,600,604,605,607,608,609,614,619,620,627,635,638,641,642,644,652,656,661,665,667,669,678,679,680,681,683,684,689,690,697,699,709,710,711,757,820 +0404_00030 10,11,12,13,15,16,19,20,144,146,147,149,150,151,179,180,181,182,186,187,188,189,193,200,214,220,256,284,285,286,287,333,334,335,336,339,340,341,342,345,346,347,352,353,356,357,366,367,371,372,377,378,385,391,392,406,417,421,431,435,438,440,442,444,447,450,452,465,471,491,496,503,517,521,525,536,541,546,547,550,553,557,565,571,574,579,580,582,583,585,586,593,594,595,596,600,601,604,608,609,614,615,619,620,629,634,635,638,639,641,643,646,647,657,658,661,665,666,667,669,678,679,680,681,684,685,689,690,692,693,696,697,698,699,700,703,704,705,708,709,710,711,712,713,759,777,780,798,801,813,819,822 +0404_00031 10,11,12,15,19,179,180,256,284,285,286,287,300,333,334,339,341,342,345,346,352,353,356,357,366,371,372,375,385,391,393,394,417,421,431,433,435,442,444,447,471,491,494,517,521,525,529,536,537,541,553,554,557,565,571,579,580,583,585,593,596,598,600,603,604,608,609,614,619,624,635,641,644,657,661,665,669,672,673,678,679,680,684,685,689,693,697,698,705,709,710,711,714,777 +0404_00032 10,11,12,15,16,17,19,20,34,144,146,147,179,181,182,256,257,284,285,286,287,300,306,309,333,334,337,340,341,342,345,346,347,352,353,359,366,367,375,376,377,379,380,382,388,391,392,393,394,406,407,417,419,439,443,450,451,462,477,486,496,498,500,520,529,541,544,548,561,566,567,568,570,572,597,612,613,614,615,616,621,633,639,644,655,657,660,663,664 +0404_00033 10,11,12,13,15,16,19,20,21,179,180,256,284,285,286,287,300,309,333,334,339,340,341,342,345,346,347,352,353,356,357,366,367,371,372,375,377,378,382,383,385,391,393,394,406,407,417,421,431,433,435,438,440,442,444,447,450,452,465,471,477,491,494,496,499,503,517,521,525,529,536,541,542,543,546,547,549,550,553,554,557,565,566,567,568,571,572,574,575,579,580,582,583,585,586,590,593,595,596,598,600,601,604,605,607,608,609,614,615,619,620,621,624,626,627,629,633,634,635,638,639,641,642,643,644,646,652,656,657,658,660,661,663,664,665,666,667,669,672,673,678,679,680,681,683,684,685,686,689,690,693,697,699,705,709,710,711,722,738,757,785,801,820 +0404_00034 10,11,12,15,284,285,286,300,333,334,339,341,345,346,352,366,375,391,393,394,417,431,435,442,447,491,525,529,541,557,583,593,600,614,641,644,661,679 +0404_00035 10,11,12,15,19,20,179,180,256,284,285,286,287,300,309,333,334,339,340,341,342,345,346,347,352,353,356,357,366,367,371,372,375,382,383,385,391,393,394,406,407,417,431,435,442,447,471,477,491,499,517,521,525,529,541,542,543,549,553,557,565,566,567,568,571,572,574,575,579,583,585,590,595,596,600,604,605,607,609,614,615,619,620,621,627,633,635,638,639,641,642,644,652,656,657,660,661,663,664,665,667,669,678,679,680,681,689,690,697,699,709,710,711,715,778 +0404_00036 10,11,12,13,15,19,20,179,180,186,187,256,284,285,286,287,309,333,334,336,338,342,345,346,352,353,356,357,366,367,371,372,375,382,383,385,391,392,406,407,417,431,435,442,447,471,477,491,499,517,521,525,541,542,543,549,553,557,565,566,571,574,575,579,583,585,590,593,595,596,600,604,605,607,609,614,618,619,620,627,635,638,639,641,642,652,656,661,665,667,668,669,678,679,680,681,682,684,689,690,697,698,699,700,709,710,711,713,736,799,819,820 +0404_00037 10,11,12,13,14,15,16,17,19,20,21,22,179,180,186,187,193,194,200,201,256,258,260,262,284,285,286,287,300,309,333,334,339,340,341,342,345,346,347,352,353,356,357,366,367,371,372,375,377,378,381,382,383,385,391,393,394,406,407,417,421,431,435,438,441,442,444,447,449,450,452,453,465,471,477,491,496,499,503,517,521,525,529,541,542,543,544,546,547,549,550,553,554,557,565,566,567,571,572,574,575,579,583,585,586,588,590,591,593,595,596,600,601,604,605,607,608,609,614,618,619,620,627,629,634,635,638,641,642,644,646,652,656,657,658,660,661,665,666,667,668,669,672,673,678,679,680,681,683,684,689,690,691,697,699,702,709,710,711,715,738,764,778,801,827 +0404_00038 10,11,12,13,15,19,20,179,180,183,186,256,284,285,286,287,300,309,333,334,337,340,341,342,345,346,347,352,353,356,357,366,367,371,372,375,382,383,385,391,393,394,406,407,417,421,431,433,435,442,444,447,471,477,491,494,499,517,521,525,529,536,541,542,543,549,553,554,557,565,566,567,568,571,572,574,575,579,580,583,585,590,595,596,598,600,604,605,607,609,614,615,619,620,621,624,627,633,635,638,639,641,642,644,652,656,657,660,661,663,664,665,667,669,672,673,678,679,680,681,685,687,689,690,693,697,699,700,705,709,710,711,713,736,756,757,799,819,820 +0404_00039 10,11,12,13,19,20,179,180,186,187,256,258,284,285,287,309,333,334,336,342,345,353,356,357,371,372,375,381,385,407,417,421,431,433,435,441,442,444,447,453,471,491,494,517,521,525,536,553,554,557,565,571,579,580,583,585,596,598,600,604,609,618,619,624,635,638,641,642,656,661,665,669,672,673,678,679,680,681,685,689,690,693,697,698,699,700,705,709,710,711,713,735,798 +0404_00040 10,11,12,15,19,20,179,180,256,284,285,286,287,309,333,334,342,345,346,352,353,356,357,366,367,371,372,375,382,383,385,391,392,406,407,417,421,431,435,440,442,444,447,452,465,471,477,491,494,499,517,521,525,536,541,542,543,545,549,550,553,554,557,565,566,568,571,574,575,579,580,583,585,590,591,593,595,596,598,600,604,605,607,608,609,614,618,619,620,624,627,629,631,632,634,635,638,641,642,646,647,652,656,657,661,663,664,665,667,668,669,672,673,678,679,680,681,683,684,685,687,689,690,692,693,694,700,703,705,706,709,710,711,715,736,762,778,799,825 +0404_00041 10,11,12,15,19,179,180,181,182,186,256,284,285,286,287,333,334,339,340,341,342,345,346,347,352,353,356,357,366,367,371,372,375,385,391,392,406,417,431,435,442,447,471,491,517,521,525,541,549,553,557,565,567,571,574,575,579,583,585,593,595,596,600,604,605,608,609,614,615,616,619,620,635,638,641,642,656,657,660,661,665,667,669,678,679,680,681,684,689,690,697,699,709,710,711 +0404_00042 10,11,12,13,15,19,20,21,179,180,256,284,285,286,287,300,309,333,334,339,340,341,342,345,346,347,352,353,356,357,366,367,371,372,375,381,382,383,385,391,393,394,406,407,417,421,431,435,441,442,444,447,453,471,477,491,499,517,521,525,529,536,541,542,543,549,553,557,565,566,567,568,571,572,574,575,579,580,583,585,590,595,596,600,604,605,607,609,614,615,619,620,621,627,633,635,638,639,641,642,644,652,656,657,660,661,663,664,665,667,669,678,679,680,681,685,689,690,693,697,699,705,709,710,711,715,778 +0404_00043 10,11,12,13,15,16,19,20,21,179,180,256,284,285,286,287,300,309,333,334,337,340,341,342,345,346,347,352,353,356,357,366,367,371,372,375,376,377,378,382,383,385,391,392,393,394,406,407,417,421,431,433,435,438,442,444,447,450,452,465,471,477,491,494,496,499,503,517,521,525,529,536,541,542,543,546,547,549,550,553,554,557,561,565,566,567,568,571,572,574,575,579,580,582,583,585,586,590,593,595,596,598,600,601,604,605,607,608,609,614,615,619,620,621,624,626,627,629,633,634,635,637,638,639,641,642,643,644,646,647,652,655,656,657,658,660,661,663,664,665,666,667,669,672,673,675,678,679,680,681,683,684,685,686,689,690,693,697,699,705,709,710,711,722,738,757,785,801,820 +0404_00044 10,11,12,13,15,16,19,20,21,179,180,256,284,285,286,287,300,309,333,334,337,340,341,342,345,346,347,352,353,356,357,366,367,371,372,375,381,382,383,385,391,392,393,394,406,407,417,421,431,435,442,447,452,453,471,477,491,499,521,525,529,541,542,543,549,553,557,565,566,567,571,572,574,575,576,579,583,585,590,593,595,596,600,604,605,607,608,609,613,614,618,619,620,623,627,635,638,640,641,642,644,647,652,654,656,657,660,661,665,667,668,669,678,679,680,681,682,684,689,690,691,692,697,699,700,701,702,703,709,710,711,736,741,799,804 +0404_00045 10,11,12,15,179,180,284,285,286,300,333,334,336,339,341,345,346,352,366,375,391,393,394,529,541,583,593,614,644,680,684,689,697,709,710,711 +0404_00046 10,11,12,15,19,20,179,180,256,284,285,286,287,300,309,333,339,340,341,342,345,346,347,352,353,356,366,367,371,372,375,382,383,385,391,393,394,406,407,417,435,442,447,471,477,491,499,517,521,525,529,541,542,543,545,549,553,557,565,566,567,568,571,572,574,575,579,583,585,590,595,596,600,604,605,607,609,614,615,619,620,621,627,631,633,635,638,639,641,642,644,652,656,657,660,661,663,664,665,667,669,678,679,680,681,690,762,825 +0404_00047 10,11,12,15,19,179,180,256,284,285,286,287,300,333,334,339,341,342,345,346,352,353,356,357,366,371,372,375,385,394,417,421,431,433,435,442,444,447,471,491,494,517,521,525,529,536,537,553,554,557,565,571,579,580,583,585,593,596,598,600,604,608,609,619,624,635,641,644,661,665,669,672,673,678,679,680,684,685,689,693,697,705,709,710,711 +0404_00048 10,11,12,13,15,19,20,21,144,146,147,179,180,181,182,186,256,284,285,286,287,333,334,336,339,340,341,342,345,346,347,352,353,356,357,366,367,371,372,375,381,385,391,392,406,417,421,431,435,441,442,444,447,453,471,491,494,517,521,525,536,541,549,553,554,557,565,571,574,575,579,580,581,582,583,585,593,595,596,598,600,604,605,609,614,615,619,620,624,635,638,639,640,641,642,643,656,657,661,665,667,669,672,673,678,679,680,681,684,685,689,690,692,693,696,697,698,699,703,704,705,708,709,710,711 +0404_00049 10,11,12,15,19,20,21,34,179,180,256,284,285,286,287,294,306,309,333,334,345,346,352,353,354,356,357,366,371,372,375,381,384,385,391,407,415,417,421,431,435,441,442,444,447,453,458,460,466,471,484,491,494,517,521,525,532,533,536,541,549,553,554,557,565,571,574,575,579,580,583,585,596,598,600,604,609,614,618,619,620,624,635,638,641,642,656,657,661,665,668,669,672,673,678,679,680,681,685,689,690,693,699,705,709,710,711,716,779 +0404_00050 10,11,12,15,19,20,179,180,181,182,186,256,284,285,286,287,333,334,335,345,346,347,352,353,356,357,366,367,371,372,375,381,385,391,392,406,417,421,431,435,441,442,444,447,453,471,491,517,521,525,536,541,553,557,565,571,579,580,583,585,593,596,598,600,604,609,614,615,619,635,638,641,642,656,657,661,665,669,678,679,680,681,683,684,685,686,689,690,693,697,698,699,705,709,710,711,712,713 +0404_00051 10,11,12,13,15,19,20,21,179,180,256,284,285,286,287,300,309,333,334,339,340,341,342,345,346,347,352,353,356,357,366,367,371,372,375,382,383,385,391,393,394,406,407,417,431,435,442,447,471,477,491,499,517,521,525,529,541,542,543,549,553,557,565,566,567,568,571,572,574,575,579,583,585,590,595,596,600,604,605,607,609,614,615,619,620,621,627,633,635,638,639,641,642,644,652,656,657,660,661,663,664,665,667,669,678,679,680,681,689,690,691,699,701,702,709,710,711,715,778 +0404_00052 10,11,12,13,15,16,17,19,20,144,146,147,179,180,181,182,186,256,257,258,259,260,284,285,286,287,300,333,334,339,341,345,346,352,353,356,357,358,359,360,366,371,372,374,375,376,377,378,379,380,382,385,387,388,389,390,391,392,393,394,397,398,404,417,419,421,431,432,435,438,439,440,442,443,444,447,448,450,451,452,454,465,471,473,483,485,486,488,491,492,494,495,496,500,505,507,517,520,521,522,524,525,529,531,536,537,539,541,546,548,550,553,554,556,557,561,565,570,571,573,579,581,583,585,586,593,594,596,597,600,602,603,604,608,609,612,614,619,622,625,629,635,637,641,644,646,647,648,651,655,657,658,661,665,669,674,675,678,679,680,684,689,697,709,710,711 +0404_00053 10,11,12,15,16,179,180,256,284,285,286,300,333,334,339,341,345,346,352,356,357,366,371,372,375,385,391,393,394,417,420,430,431,435,442,447,471,491,517,521,525,529,541,553,557,565,569,571,579,583,585,593,596,600,604,608,609,614,619,635,641,644,657,661,665,669,678,679,680,684,689,697,709,710,711 +0404_00054 10,11,12,13,15,19,20,144,146,147,150,151,179,180,256,284,285,286,287,333,334,339,341,342,345,346,352,353,356,357,366,367,368,371,372,375,381,382,383,385,391,392,406,417,421,431,433,435,442,444,447,471,477,491,494,499,517,521,525,536,537,541,542,543,545,549,553,554,557,564,565,566,568,571,574,575,579,580,583,585,590,593,595,596,598,600,603,604,605,607,608,609,611,614,619,620,624,627,631,635,638,641,642,652,656,657,661,662,663,665,667,669,672,673,678,679,680,681,684,685,687,689,690,692,693,694,697,698,699,700,703,704,705,706,709,710,711,715,736,762,778,799,825 +0404_00055 10,11,12,13,15,16,19,20,179,180,186,187,256,258,284,285,286,287,300,309,333,334,339,340,341,342,345,346,347,352,353,356,357,366,367,371,372,375,382,383,385,391,393,394,407,417,421,431,435,440,442,444,447,452,465,471,491,494,499,517,521,525,529,536,541,542,543,549,550,553,554,557,565,567,571,572,574,575,579,580,582,583,585,591,593,596,598,600,604,607,608,609,614,618,619,620,624,626,634,635,638,639,641,642,643,644,652,656,657,660,661,665,668,669,672,673,678,679,680,681,684,685,689,690,691,692,693,694,697,698,699,702,705,706,709,710,711,715,735,757,778,798,820 +0404_00056 10,11,12,13,19,20,21,179,180,182,186,187,193,256,257,258,260,284,285,287,309,333,334,336,342,345,353,356,357,371,372,375,381,382,383,385,386,406,407,410,417,421,431,433,435,441,442,444,447,453,471,477,491,494,499,517,521,525,536,542,543,549,553,554,557,565,566,571,574,575,576,579,580,582,583,585,590,591,595,596,598,600,604,605,607,609,615,618,619,620,621,623,624,626,627,633,635,638,640,641,642,643,652,654,656,661,665,667,668,669,672,673,678,679,680,681,685,689,690,693,694,695,697,698,699,700,705,706,707,709,710,711,713,757,820 +0404_00057 10,11,12,15,144,145,151,152,179,180,256,284,285,286,300,333,334,336,339,341,345,346,352,356,357,366,371,372,375,385,391,393,394,417,431,435,442,447,471,491,517,521,525,529,541,553,557,565,571,579,583,585,593,596,600,604,608,609,614,619,635,641,644,657,661,665,669,678,679,680,684,689,697,698,709,710,711,713,798,801,819,822,840,843,861,864 +0404_00058 10,11,12,13,15,19,20,21,179,180,186,187,256,258,284,285,286,287,300,309,333,334,338,341,342,345,352,353,356,357,371,372,375,377,378,381,382,383,385,391,393,394,406,407,417,421,431,435,438,440,441,442,444,447,450,452,453,463,465,471,477,491,496,499,503,517,521,525,536,538,542,543,546,547,549,550,553,557,565,566,568,571,574,575,579,580,583,585,586,590,593,595,596,598,600,601,604,605,606,607,608,609,614,615,618,619,620,621,627,629,633,634,635,638,641,642,644,646,652,656,657,658,661,663,664,665,666,667,669,678,679,680,681,684,685,689,690,693,697,698,705,709,710,711,715,735,738,778,798,801 +0404_00059 10,11,12,13,15,19,179,180,181,182,183,186,193,256,284,285,286,287,309,333,334,335,336,339,341,342,345,346,352,353,356,357,366,371,372,375,382,383,385,391,392,407,417,431,435,442,447,465,471,491,499,517,521,525,541,542,543,549,553,557,565,571,574,575,579,583,585,591,593,596,600,604,607,608,609,614,618,619,620,635,638,641,642,652,656,657,661,665,668,669,678,679,680,681,684,689,690,697,698,699,700,709,710,711,712,713,715,736,756,777,778,780,798,799,801,819,822 +0404_00060 10,11,12,13,15,16,19,20,21,34,179,180,186,187,256,258,284,285,286,287,294,300,306,309,333,334,341,342,345,346,352,353,354,356,357,366,371,372,375,377,378,381,382,383,384,385,391,393,394,406,407,415,417,421,431,435,438,441,442,444,447,450,453,458,460,465,466,471,477,484,491,494,496,499,503,517,521,525,529,532,533,535,536,541,542,543,544,546,547,549,550,553,554,557,565,566,567,571,574,575,579,580,583,585,586,590,593,595,596,598,600,601,604,605,607,608,609,614,615,616,618,619,620,621,624,627,629,630,633,634,635,638,641,642,644,652,656,657,658,660,661,665,666,667,668,669,672,673,678,679,680,681,683,684,685,686,689,690,691,693,694,699,701,702,705,706,709,710,711,715,737,738,747,763,764,778,800,801,810,826,827 +0404_00061 10,11,12,13,19,20,21,144,145,179,180,183,186,187,193,284,285,287,309,333,334,335,336,338,340,342,345,347,353,367,375,407,417,421,431,433,435,442,444,447,463,491,517,525,536,538,554,557,572,580,583,600,618,638,640,641,661,672,673,679,680,681,682,685,689,690,693,694,697,698,699,700,705,706,709,710,711,712,713,777,778,798,799,819,820,840,841,861,862 +0404_00062 10,11,12,13,19,20,21,144,145,179,180,183,186,187,193,284,285,287,309,333,334,335,336,338,342,345,347,353,367,375,407,417,421,431,433,435,442,444,447,463,491,525,536,538,554,557,572,580,583,600,618,638,640,641,661,672,679,680,681,685,687,689,690,693,695,697,698,699,700,705,707,709,710,711,712,713,777,798,819,840,841,861,862 +0404_00063 10,11,12,13,19,20,21,144,145,179,180,183,186,187,193,284,285,287,309,333,334,335,336,338,342,345,347,353,367,375,407,417,421,431,433,435,442,444,447,463,491,517,525,536,538,554,557,572,580,583,600,618,638,640,641,661,672,673,679,680,681,685,687,689,690,693,695,697,698,699,700,705,707,709,710,711,712,713,777,798,819,840,841,861,862 +0404_00064 10,11,12,15,144,146,147,179,180,256,284,285,286,333,334,339,341,345,346,352,356,357,366,371,372,375,385,391,392,417,431,435,442,447,471,491,517,521,525,541,553,557,565,571,579,583,585,593,596,600,604,608,609,614,619,635,641,657,661,665,669,678,679,680,684,689,697,698,709,710,711 +0404_00065 10,11,12,13,15,19,20,21,179,180,256,284,285,286,287,300,309,333,334,339,340,341,342,345,346,347,352,353,356,357,366,367,371,372,375,381,382,383,385,391,393,394,406,407,417,421,431,435,441,442,444,447,453,471,477,491,499,521,525,529,541,542,543,549,553,557,565,566,567,568,571,572,574,575,579,583,585,590,595,596,600,604,605,607,609,614,615,619,620,621,623,627,633,635,638,639,641,642,644,652,656,657,660,661,663,664,665,667,669,678,679,680,681,682,689,690,697,698,699,700,709,710,711,713,714,720,735,736,756,757,777,783,798,799,819,820 +0404_00066 10,11,12,15,16,19,20,179,180,186,187,256,258,284,285,286,287,300,302,309,333,334,340,342,345,347,352,353,356,357,367,371,372,376,382,383,385,386,394,396,406,407,417,419,431,435,439,442,443,447,451,471,477,491,499,517,521,525,539,540,542,543,549,553,557,565,566,568,571,572,574,575,579,583,585,590,593,595,596,600,604,605,607,609,615,618,619,620,621,627,633,635,638,639,641,642,644,652,656,661,663,664,665,667,669,678,679,680,681,683,689,690,697,699,700,709,710,711,713,736,756,757,799,819,820 +0404_00067 10,11,12,13,15,19,20,179,180,186,187,256,258,284,285,286,287,300,309,333,334,339,340,341,342,345,346,347,352,353,356,357,366,367,371,372,375,382,383,385,386,391,393,394,406,407,417,431,435,442,447,471,477,491,499,517,521,525,529,541,542,543,549,553,557,565,566,567,568,571,572,574,575,579,583,585,590,595,596,600,604,605,607,609,614,615,619,620,621,627,633,635,638,639,641,642,644,652,656,657,660,661,663,664,665,667,669,678,679,680,681,689,690,697,699,700,709,710,711,713,736,756,757,799,819,820 +0404_00068 10,11,12,15,19,20,179,180,256,284,285,286,287,300,309,333,334,339,340,341,342,345,346,347,352,353,356,357,366,367,371,372,375,382,383,385,391,393,394,406,407,417,431,435,442,447,471,477,491,499,517,521,525,529,541,542,543,549,553,557,565,566,567,568,571,572,574,575,579,583,585,590,595,596,600,604,605,607,609,614,615,619,620,621,627,633,635,638,639,641,642,644,652,656,657,660,661,663,664,665,667,669,678,679,680,681,689,690,697,699,709,710,711,757,820 +0404_00069 10,11,12,13,15,19,20,116,117,179,180,256,284,285,286,287,300,309,333,334,336,339,340,341,342,345,346,347,352,353,356,357,366,367,371,372,375,382,383,385,391,393,394,406,407,417,431,435,442,447,471,477,491,499,517,521,525,529,541,542,543,549,553,557,565,566,567,568,571,572,574,575,579,583,585,590,595,596,600,604,605,607,609,614,615,619,620,621,627,633,635,638,639,641,642,644,652,656,657,660,661,663,664,665,667,669,678,679,680,681,689,690,697,699,709,710,711,715,778 +0404_00070 10,11,12,15,16,19,179,180,186,187,214,219,220,256,258,284,285,286,287,300,333,334,341,345,352,356,357,371,372,376,377,378,385,391,392,394,417,421,431,435,438,442,447,450,452,465,471,491,496,503,517,521,525,546,547,550,553,557,561,565,571,578,579,583,585,586,593,596,600,601,604,608,609,614,619,629,634,635,641,646,655,657,658,661,665,666,669,675,678,679,680,684,689,709,710,711,759,822 +0404_00071 10,11,12,13,19,20,21,144,145,179,180,183,186,187,193,284,285,287,309,333,334,335,336,338,340,342,345,347,353,367,375,407,417,421,431,433,435,442,444,447,463,491,517,525,536,538,554,557,572,580,583,600,618,638,640,641,661,672,673,679,680,681,682,685,689,690,693,694,697,698,699,700,705,706,709,710,711,712,713,777,778,798,799,819,820,840,841,861,862 +0404_00072 10,11,12,13,15,19,179,180,181,182,183,186,187,193,200,256,284,285,286,287,333,334,335,336,339,341,342,345,346,352,353,356,357,366,367,371,372,375,382,383,385,391,392,406,417,431,435,442,447,471,477,491,499,517,521,525,541,542,543,549,553,557,565,566,571,574,575,579,583,585,590,593,595,596,600,604,605,607,608,609,614,619,620,627,635,638,641,642,652,656,657,661,665,667,669,678,679,680,681,684,689,690,697,698,699,700,709,710,711,712,713,715,736,756,777,778,780,798,799,801,819,822 +0404_00073 10,11,12,13,15,16,17,144,146,147,179,180,256,257,258,284,285,286,301,333,334,335,345,346,352,356,357,366,371,372,374,375,376,380,385,390,391,397,404,417,419,420,423,430,431,435,442,447,448,451,454,465,468,471,485,487,488,491,492,497,505,516,518,520,521,522,525,541,550,553,557,561,565,569,571,573,579,583,585,593,596,597,600,604,608,609,614,619,629,634,635,637,641,655,661,665,669,677,678,679,680,684,689,697,698,709,710,711,712,713,735,798 +0404_00074 10,11,12,13,19,20,21,144,145,147,151,179,180,183,186,187,193,284,285,287,309,333,334,335,336,338,340,342,345,347,353,367,375,381,406,407,417,421,431,433,435,442,444,447,463,491,517,525,536,538,554,557,564,568,572,580,582,583,600,606,611,615,618,638,640,641,643,661,662,663,672,673,679,680,681,682,685,689,690,691,693,694,697,698,699,700,701,702,705,706,709,710,711,712,713,777,778,798,799,819,820,840,841,861,862,867 +0404_00075 10,11,12,15,19,20,179,180,186,187,256,258,284,285,286,287,300,309,333,334,341,345,352,353,356,357,371,372,375,377,378,381,385,391,393,394,407,417,421,431,435,438,441,442,444,447,450,453,465,471,491,494,496,503,517,521,525,536,546,547,549,550,553,554,557,565,571,574,575,578,579,580,581,583,585,586,593,596,598,600,601,604,608,609,614,618,619,620,624,625,629,634,635,638,639,641,642,644,656,657,658,661,665,666,668,669,672,673,674,678,679,680,681,684,685,689,690,693,697,699,705,709,710,711,713,738,756,759,801,819,822 +0404_00076 10,11,12,15,19,144,147,179,180,256,257,258,284,285,286,287,333,334,339,341,342,345,346,347,352,353,356,357,366,367,371,372,375,382,385,391,392,406,410,417,421,431,433,435,437,442,444,447,449,465,471,477,491,494,499,517,521,525,536,537,541,542,543,549,550,553,554,557,565,566,567,571,574,575,579,580,583,585,590,593,595,596,598,600,603,604,605,607,608,609,614,615,616,619,620,621,624,627,629,633,634,635,638,641,642,652,656,657,660,661,665,667,669,672,673,678,679,680,681,684,685,689,692,696,697,703,709,710,711 +0404_00077 10,11,12,15,179,180,256,284,285,286,333,334,339,341,345,346,352,356,357,366,371,372,375,385,391,392,417,418,428,429,431,435,442,447,471,491,517,521,525,541,553,557,565,571,579,583,585,593,596,600,604,608,609,614,619,635,641,657,661,665,669,678,679,680,684,689,697,709,710,711 +0404_00078 10,11,12,13,15,16,19,179,180,181,182,186,187,193,256,258,284,285,286,287,333,334,339,341,345,346,352,353,356,357,366,371,372,375,377,378,385,391,392,417,421,431,435,438,440,442,444,447,450,452,465,471,491,496,503,517,521,525,536,541,546,547,550,553,557,565,571,579,583,585,586,593,594,596,600,601,604,608,609,614,619,629,634,635,641,646,647,657,658,661,665,666,669,678,679,680,684,689,697,709,710,711 +0404_00079 10,11,12,13,15,16,19,20,21,144,146,147,179,180,186,187,193,194,256,257,258,260,262,284,285,286,287,300,309,333,334,340,341,342,345,346,347,352,353,356,357,358,359,366,367,371,372,375,377,378,382,383,385,386,387,388,391,393,394,397,400,401,404,406,407,417,419,431,432,435,438,442,443,447,450,454,465,471,473,477,483,491,496,499,503,507,517,521,524,525,528,529,531,539,540,541,542,543,545,546,547,549,550,553,556,557,565,566,567,568,571,572,574,575,577,578,579,583,585,586,590,593,595,596,600,601,604,605,607,608,609,614,615,616,619,620,621,627,629,631,633,634,635,638,639,641,642,644,652,653,656,657,658,660,661,663,664,665,666,667,669,678,679,680,681,683,684,689,690,692,697,698,699,703,704,709,710,711,713,743,757,759,762,806,820,822,825 +0404_00080 10,11,12,13,15,179,180,186,187,214,218,256,258,284,285,286,300,333,334,345,346,352,356,357,366,371,372,375,385,391,393,394,417,431,435,442,447,471,491,517,521,525,529,541,553,557,565,571,579,583,585,596,600,604,609,614,619,635,641,644,661,665,669,678,679,680,689,697,698,709,710,711,713,756,819 +0404_00081 10,11,12,13,15,19,20,21,144,145,149,150,151,179,180,183,186,187,193,284,285,286,287,309,333,334,335,336,337,340,341,342,345,347,352,353,367,375,381,391,406,407,417,419,421,431,433,435,441,442,443,444,447,453,454,463,491,517,525,536,537,538,540,554,557,567,572,580,582,583,593,600,606,615,616,618,638,639,641,643,661,672,673,679,680,681,682,683,684,685,689,690,691,692,693,694,697,698,699,700,701,702,704,705,706,709,710,711,712,713,777,778,798,799,819,820,840,841,843,861,862,864,869 +0404_00082 10,11,12,13,15,19,179,180,186,187,256,258,284,285,286,287,333,334,335,339,341,342,345,346,352,353,356,357,366,371,372,375,385,391,392,417,421,431,433,435,442,444,447,471,491,517,521,525,536,541,553,557,565,571,579,580,583,585,593,596,598,600,604,609,614,619,635,641,661,665,669,678,679,680,684,685,686,689,693,697,698,705,709,710,711,712,713 +0404_00083 10,11,12,13,15,19,20,21,179,180,186,187,256,258,284,285,286,287,300,309,333,334,340,342,345,346,347,352,353,356,357,366,367,371,372,382,383,385,391,393,394,406,407,417,431,435,442,447,471,491,499,517,521,525,529,541,542,543,549,553,557,565,567,571,572,574,575,576,579,583,585,591,593,596,600,604,607,608,609,614,615,618,619,620,635,638,640,641,642,644,652,656,657,660,661,665,668,669,678,679,680,681,684,689,690,691,697,698,699,700,702,709,710,711,715,735,757,778,798,820 +0404_00084 10,11,12,13,15,16,19,20,21,179,180,184,185,186,256,284,285,286,287,300,302,333,334,336,341,345,352,353,356,357,367,371,372,375,377,378,381,385,391,393,394,396,402,406,417,421,424,431,435,438,441,442,444,447,450,453,455,456,465,471,491,503,515,517,521,525,536,546,547,550,553,554,557,559,565,571,574,579,580,583,585,593,595,596,600,601,604,608,609,619,620,634,635,638,641,644,657,661,665,666,667,669,672,674,678,679,680,681,684,685,689,690,691,692,693,694,695,696,697,698,699,701,704,705,708,709,710,711,713,759,822 +0404_00085 10,11,12,13,15,179,180,186,187,214,218,256,258,284,285,286,333,334,345,346,352,356,357,366,371,372,375,385,391,392,417,431,435,442,447,471,491,517,521,525,541,553,557,565,571,579,583,585,596,600,604,609,614,619,635,641,661,665,669,678,679,680,689,697,698,709,710,711,713,756,819 +0404_00086 10,11,12,15,16,19,20,21,34,179,180,186,187,256,258,284,285,286,287,294,300,302,306,333,341,342,345,352,353,356,369,371,372,375,377,378,382,383,385,394,396,402,406,415,417,424,435,438,442,447,450,455,456,458,460,465,471,477,491,499,503,515,517,521,525,542,543,544,546,547,549,550,553,557,559,565,566,567,571,574,575,579,583,585,590,593,595,596,600,601,604,605,607,608,609,615,616,619,620,621,627,633,634,635,638,639,641,642,644,652,653,656,661,665,666,667,669,678,679,680,681,684,690,692,704,729,743,764,792,806,827 +0404_00087 10,11,12,13,19,20,144,145,179,183,186,190,193,197,284,285,287,309,333,334,335,336,338,342,345,353,375,407,417,418,421,428,429,431,433,435,442,444,447,461,491,517,525,536,554,557,565,580,583,600,618,638,641,642,661,665,672,679,680,681,685,689,690,693,697,698,699,700,705,709,710,711,712,713,840,841,861,862 +0404_00088 10,11,12,13,15,179,180,186,187,256,258,284,285,286,333,334,339,341,345,346,352,356,357,366,371,372,375,385,391,392,417,431,435,442,447,465,471,491,517,521,525,541,550,553,557,565,571,579,583,585,593,596,600,604,608,609,614,619,629,634,635,641,657,661,665,669,678,679,680,684,689,697,709,710,711 +0404_00089 10,11,12,19,20,179,180,256,284,285,287,309,333,334,335,342,345,347,353,356,357,367,371,372,375,381,382,383,385,406,407,417,421,431,435,441,442,444,447,453,471,477,491,499,517,521,525,536,542,543,549,553,557,565,566,571,574,575,579,580,583,585,590,595,596,600,604,605,607,609,615,618,619,620,621,627,633,635,638,641,642,652,656,661,665,667,669,678,679,680,681,685,689,690,691,694,699,700,701,709,710,711,712,714,736,757,777,799,820 +0404_00090 10,11,12,13,19,20,144,145,179,180,183,186,190,193,284,285,287,309,333,334,335,336,338,342,345,353,375,407,417,418,421,428,429,431,433,442,444,461,491,525,536,557,580,583,618,638,641,661,679,680,681,685,689,690,693,697,698,699,700,705,709,710,711,712,713,777,798,819,840,841,861,862 +0404_00091 10,11,12,13,19,20,144,145,179,183,186,190,193,197,284,285,287,309,333,334,335,336,338,342,345,353,375,407,417,421,431,433,435,442,444,447,491,517,525,536,554,557,565,580,583,600,618,638,641,642,661,665,672,679,680,681,685,689,690,693,697,698,699,700,705,709,710,711,712,713,840,841,861,862 +0404_00092 10,11,12,13,19,20,21,179,180,183,185,186,193,256,284,285,287,309,333,334,336,338,342,345,353,356,357,371,372,375,381,382,383,385,406,407,417,421,431,435,441,442,444,447,453,471,477,491,499,521,525,536,542,543,549,553,554,557,565,566,571,574,575,576,579,580,583,585,590,591,595,596,600,604,605,607,609,615,618,619,620,621,627,633,635,638,640,641,642,652,654,656,661,665,667,668,669,672,673,678,679,680,681,685,689,690,691,693,697,698,699,700,701,702,705,709,710,711,713,714,736,741,757,777,799,804,820 +0404_00093 10,11,12,13,15,16,19,20,144,146,147,179,180,181,182,186,187,193,256,258,284,285,286,287,333,334,335,336,345,346,347,352,353,356,357,366,367,371,372,375,385,391,392,406,417,421,431,435,440,442,444,447,452,471,491,517,521,525,536,541,553,557,565,567,571,579,580,583,585,593,596,598,600,604,608,609,614,615,616,619,635,641,646,647,657,660,661,665,669,678,679,680,684,685,686,689,693,697,698,705,709,710,711,712,713 +0404_00094 10,11,12,13,15,19,179,180,186,187,193,194,256,258,260,284,285,286,287,333,334,342,345,346,347,352,353,356,357,366,367,371,372,375,382,383,385,391,392,406,417,431,435,442,447,471,477,491,499,517,521,525,541,542,543,549,553,557,565,566,567,571,574,575,579,583,585,590,595,596,600,604,605,607,609,615,616,619,620,621,627,633,635,638,641,642,652,656,660,661,665,667,669,678,679,680,681,689,690,697,698,699,709,710,711,715,778 +0404_00095 10,11,12,13,15,19,20,179,180,181,182,186,187,193,256,258,284,285,286,287,333,334,336,339,340,341,342,345,346,347,352,353,356,357,366,367,371,372,375,381,385,391,392,406,417,421,431,435,441,442,444,447,453,471,491,517,521,525,536,541,549,553,557,565,567,571,574,575,579,580,583,585,593,595,596,598,600,604,605,608,609,614,615,616,619,620,635,638,641,642,656,657,660,661,665,667,669,678,679,680,681,684,685,689,690,693,697,698,699,705,709,710,711,713 +0404_00096 10,11,12,13,15,16,19,144,146,147,179,180,186,187,256,257,258,260,284,285,286,287,301,333,334,336,339,341,345,346,352,353,356,357,358,359,366,371,372,375,377,378,382,385,388,391,392,397,417,419,421,423,431,432,435,438,440,442,443,444,447,450,452,454,465,468,471,478,483,491,494,496,497,503,516,517,519,521,522,524,525,531,536,539,540,541,546,547,550,553,554,556,557,565,570,571,578,579,580,581,583,585,586,593,594,596,600,601,602,604,608,609,612,614,617,619,622,624,625,629,634,635,641,645,646,657,658,661,665,666,669,672,674,678,679,680,684,686,689,697,709,710,711,713 +0404_00097 10,11,12,13,15,19,20,21,116,117,144,150,179,180,181,182,183,186,187,193,194,200,207,256,284,285,286,287,309,333,334,335,336,338,339,340,341,342,345,346,347,352,353,356,357,366,367,371,372,375,382,383,385,391,392,406,407,417,431,435,442,447,471,477,491,499,517,521,525,541,542,543,545,549,553,557,565,566,568,571,574,575,579,583,585,590,591,593,595,596,600,604,605,607,608,609,614,615,618,619,620,621,627,631,632,633,635,638,640,641,642,652,656,657,661,663,664,665,667,668,669,678,679,680,681,682,683,684,689,690,691,692,697,698,699,700,701,702,703,704,709,710,711,712,713,715,736,756,757,762,777,778,780,798,799,801,819,820,822,825 diff --git a/processed_data/0404/0404_fingerprints_pubchem_isomeric_success.tsv b/processed_data/0404/0404_fingerprints_pubchem_isomeric_success.tsv new file mode 100644 index 000000000..d5db0bbb0 --- /dev/null +++ b/processed_data/0404/0404_fingerprints_pubchem_isomeric_success.tsv @@ -0,0 +1,98 @@ +id bits.on +0404_00001 10,11,12,15,19,179,180,256,284,285,286,287,300,309,333,334,339,340,341,342,345,346,347,352,353,356,357,366,367,371,372,375,385,391,393,394,407,417,431,435,442,447,471,491,517,521,525,529,541,549,553,557,565,567,571,572,574,575,579,583,585,593,596,600,604,608,609,614,618,619,620,635,638,641,642,644,656,660,661,665,668,669,678,679,680,681,684,689,690,697,699,709,710,711 +0404_00002 10,11,12,15,19,179,180,256,284,285,286,287,300,309,333,334,339,340,341,342,345,346,347,352,353,356,357,366,367,371,372,375,385,391,393,394,407,417,431,435,442,447,471,491,517,521,525,529,541,549,553,557,565,567,571,572,574,575,579,583,585,593,596,600,604,608,609,614,618,619,620,635,638,641,642,644,656,660,661,665,668,669,678,679,680,681,684,689,690,697,699,709,710,711 +0404_00003 10,11,15,16,17,144,146,147,214,219,220,256,257,284,285,286,301,333,345,346,352,359,360,366,376,380,390,391,397,419,423,439,443,451,454,487,488,497,505,516,518,520,522,539,540,541,561,583,593,597,614,655,657,680,684 +0404_00004 10,11,12,15,19,179,180,256,284,285,286,287,300,333,334,339,341,342,345,346,352,353,356,357,366,371,372,375,385,391,393,394,417,421,431,433,435,442,444,447,471,491,494,517,521,525,529,536,537,541,553,554,557,565,571,579,580,583,585,593,596,598,600,603,604,608,609,614,619,624,635,641,644,661,665,669,672,673,678,679,680,684,685,689,693,697,705,709,710,711 +0404_00005 10,11,12,13,15,19,20,21,179,180,186,187,256,258,284,285,286,287,300,309,333,334,339,340,341,342,345,346,347,352,353,356,357,366,367,371,372,375,382,383,385,391,393,394,407,417,431,435,442,447,471,491,499,517,521,525,529,541,542,543,549,553,557,565,567,571,572,574,575,576,579,583,585,591,593,596,600,604,607,608,609,614,618,619,620,635,638,640,641,642,644,652,654,656,657,660,661,665,668,669,678,679,680,681,682,684,689,690,691,692,697,699,700,702,703,709,710,711,715,736,741,778,799,804 +0404_00006 10,11,12,15,19,179,180,256,284,285,286,287,309,333,334,339,340,341,342,345,346,347,352,353,356,357,366,367,371,372,375,385,391,392,407,417,431,435,442,447,471,491,517,521,525,541,549,553,557,565,567,571,572,574,575,579,583,585,593,596,600,604,608,609,614,618,619,620,635,638,641,642,656,660,661,665,668,669,678,679,680,681,684,689,690,697,699,709,710,711 +0404_00007 10,11,12,15,19,20,144,150,179,180,256,284,285,286,287,300,333,334,339,341,342,345,346,352,353,356,357,366,367,368,371,372,375,381,382,383,385,391,393,394,406,417,421,431,433,435,442,444,447,471,477,491,494,499,517,521,525,529,536,537,541,542,543,545,549,553,554,557,564,565,566,568,571,574,575,579,580,583,585,590,593,595,596,598,600,603,604,605,607,608,609,611,614,619,620,624,627,631,635,638,641,642,644,652,656,661,662,663,665,667,669,672,673,678,679,680,681,684,685,687,689,690,692,693,694,697,699,700,703,704,705,706,709,710,711,715,736,762,778,799,825 +0404_00008 10,11,12,15,16,19,20,144,146,147,179,180,256,284,285,286,287,300,333,334,340,342,345,347,352,353,356,357,367,371,372,376,385,391,393,394,406,417,419,421,431,435,440,442,444,447,451,452,463,471,489,491,517,520,521,525,536,538,549,553,557,560,565,567,571,574,575,579,580,583,585,593,595,596,597,598,600,604,605,606,608,609,613,614,616,619,620,635,638,641,642,644,656,660,661,665,667,669,678,679,680,681,684,685,689,690,693,697,699,705,709,710,711 +0404_00009 10,11,12,15,179,180,256,284,285,286,300,333,334,339,341,345,346,352,356,357,366,371,372,375,385,394,417,431,435,442,447,471,491,517,521,525,529,553,557,565,571,579,583,585,593,596,600,604,608,609,619,635,641,644,661,665,669,678,679,680,684,689,697,709,710,711 +0404_00010 10,11,12,13,15,16,19,20,179,180,184,185,186,256,284,285,286,287,300,309,333,334,337,340,341,342,345,346,347,352,353,356,357,366,367,371,372,375,377,378,382,383,385,391,393,394,406,407,417,421,431,435,438,440,442,444,447,450,452,465,471,477,491,496,499,503,517,521,525,529,536,541,542,543,546,547,549,550,553,557,565,566,567,568,571,572,574,575,579,580,583,585,586,590,593,595,596,600,601,604,605,607,608,609,614,615,619,620,621,627,629,633,634,635,638,639,641,642,644,646,652,653,656,657,658,660,661,663,664,665,666,667,669,678,679,680,681,684,685,689,690,692,693,694,696,697,699,703,704,705,706,708,709,710,711,743,757,759,806,820,822 +0404_00011 10,11,12,15,19,20,144,150,179,180,256,284,285,286,287,300,333,334,339,341,342,345,346,352,353,356,357,366,367,368,371,372,375,381,382,383,385,394,406,417,431,435,442,447,471,477,491,499,517,521,525,529,542,543,545,549,553,557,564,565,566,568,571,574,575,579,583,585,590,593,595,596,600,604,605,607,608,609,611,619,620,627,631,635,638,641,642,644,652,656,661,662,663,665,667,669,678,679,680,681,684,689,690,692,697,699,700,704,709,710,711,715,736,762,778,799,825 +0404_00012 10,11,12,15,179,180,256,284,285,286,300,333,334,337,341,345,352,356,357,371,372,375,385,394,417,431,435,442,447,471,491,517,521,525,553,557,565,571,579,583,585,593,596,600,604,608,609,619,635,641,644,661,665,669,678,679,680,684,689,697,698,709,710,711 +0404_00013 10,11,12,15,16,179,180,181,182,186,256,284,285,286,300,333,334,345,346,352,356,357,366,371,372,385,391,392,393,394,417,431,435,442,447,465,471,491,517,521,525,529,541,550,553,557,565,570,571,579,583,585,593,596,600,604,608,609,612,614,619,629,634,635,641,644,657,661,665,669,678,679,680,684,689,709,710,711 +0404_00014 10,11,12,13,15,19,20,144,150,179,180,181,182,183,186,190,193,200,256,284,285,286,287,309,333,334,335,336,339,340,341,342,345,346,347,352,353,356,357,366,367,371,372,375,382,383,385,391,392,406,407,417,431,435,442,447,471,477,491,499,517,521,525,541,542,543,545,549,553,557,565,566,568,571,572,574,575,579,583,585,590,593,595,596,600,604,605,607,608,609,614,615,618,619,620,621,627,631,633,635,638,641,642,652,656,657,661,663,664,665,667,668,669,678,679,680,681,683,684,689,690,691,692,697,698,699,700,701,702,703,704,709,710,711,712,713,715,736,756,757,762,777,778,780,798,799,801,819,820,822,825 +0404_00015 10,11,12,15,179,180,256,284,285,286,300,333,334,339,341,345,346,352,356,357,366,371,372,375,385,391,393,394,417,431,435,442,447,471,491,517,521,525,529,541,553,557,565,571,579,583,585,593,596,600,604,608,609,614,619,635,641,644,661,665,669,678,679,680,684,689,697,709,710,711 +0404_00016 10,11,12,13,15,19,20,21,144,146,147,179,180,181,182,186,256,284,285,286,287,309,333,334,336,339,340,341,342,345,346,347,352,353,356,357,366,367,371,372,375,381,385,391,392,406,407,417,421,431,435,441,442,444,447,453,471,491,494,517,521,525,536,541,549,553,554,557,565,571,574,575,579,580,581,582,583,585,593,595,596,598,600,604,605,609,614,615,618,619,620,624,635,638,639,640,641,642,643,656,657,661,665,667,669,672,673,678,679,680,681,684,685,689,690,692,693,696,697,698,699,703,704,705,708,709,710,711 +0404_00017 10,11,12,15,19,179,180,181,182,186,256,284,285,286,287,300,333,334,339,340,341,342,345,346,347,352,353,356,357,366,367,371,372,375,385,391,393,394,406,417,431,435,442,447,471,491,517,521,525,529,541,549,553,557,565,567,571,574,575,579,583,585,593,595,596,600,604,605,608,609,614,615,616,619,620,635,638,641,642,644,656,657,660,661,665,667,669,678,679,680,681,684,689,690,697,699,709,710,711 +0404_00018 10,11,12,13,15,19,20,21,179,180,183,186,256,284,285,286,287,300,309,333,334,337,340,341,342,345,346,347,352,353,356,357,366,367,371,372,375,382,383,385,391,393,394,406,407,417,431,435,442,447,471,477,491,499,517,521,525,529,541,542,543,549,553,557,565,566,567,568,571,572,574,575,579,583,585,590,595,596,600,604,605,607,609,614,615,618,619,620,621,627,633,635,638,639,641,642,644,652,656,657,660,661,663,664,665,667,669,678,679,680,681,682,689,690,691,697,699,700,701,702,709,710,711,713,736,756,757,778,799,819,820,825 +0404_00019 10,11,12,13,15,19,20,21,144,150,179,180,181,182,183,186,187,193,200,256,284,285,286,287,309,333,334,335,338,339,340,341,342,345,346,347,352,353,356,357,366,367,371,372,375,382,383,385,391,392,406,407,417,421,431,433,435,442,444,447,463,471,477,491,499,517,521,525,536,538,541,542,543,545,549,553,557,565,566,567,568,571,574,575,579,580,583,585,590,593,595,596,600,604,605,606,607,608,609,614,615,618,619,620,621,627,631,633,635,638,640,641,642,652,656,657,660,661,663,665,667,669,678,679,680,681,682,683,684,685,687,689,690,691,692,693,694,696,697,698,699,700,701,702,703,704,705,706,708,709,710,711,712,713,715,736,756,757,762,777,778,780,798,799,801,804,819,820,822,825,827 +0404_00020 10,11,12,15,19,20,144,150,179,180,256,284,285,286,287,300,333,334,339,341,342,345,346,352,353,356,357,366,367,368,371,372,375,381,382,383,385,391,393,394,406,417,431,435,442,447,471,477,491,499,517,521,525,529,541,542,543,545,549,553,557,564,565,566,568,571,574,575,579,583,585,590,593,595,596,600,604,605,607,608,609,611,614,619,620,627,631,635,638,641,642,644,652,656,661,662,663,665,667,669,678,679,680,681,684,689,690,692,697,699,700,703,704,709,710,711,715,736,762,778,799,825 +0404_00021 10,11,12,15,16,19,20,144,146,147,179,180,256,257,258,284,285,286,287,300,309,333,334,339,340,341,342,345,346,347,352,353,356,357,358,359,366,367,371,372,373,374,375,377,378,382,383,385,386,387,388,391,393,394,397,400,401,404,406,407,417,419,431,432,435,436,438,442,443,446,447,448,450,454,465,471,473,477,483,491,492,496,499,503,507,517,521,522,524,525,528,529,531,539,540,541,542,543,546,547,549,550,553,556,557,565,566,567,568,571,572,574,575,577,578,579,583,585,586,590,593,595,596,600,601,604,605,607,608,609,614,615,619,620,621,627,629,633,634,635,638,639,641,642,644,652,653,656,657,658,660,661,663,664,665,666,667,669,678,679,680,681,683,684,689,690,692,697,699,703,704,709,710,711,743,757,759,806,820,822 +0404_00022 10,11,12,15,16,19,144,146,147,179,180,256,257,258,284,285,286,287,301,333,341,345,352,353,356,358,359,366,371,372,375,377,378,382,385,388,391,397,417,419,421,423,432,435,438,440,442,443,444,447,450,452,454,465,468,471,478,483,491,494,496,497,503,516,517,519,521,522,524,525,531,536,539,540,541,546,547,550,553,554,556,557,565,571,578,579,580,581,583,585,586,593,594,596,600,601,602,604,608,609,614,617,619,622,624,625,629,634,635,641,645,646,657,658,661,665,666,669,672,674,678,679,680,684 +0404_00023 10,11,12,15,16,19,179,181,182,256,257,284,285,286,287,333,334,345,346,352,353,356,357,359,366,371,372,373,374,375,377,385,388,391,392,397,404,417,419,421,431,435,436,440,442,443,444,446,447,448,450,452,454,465,471,473,483,491,492,494,496,503,507,517,521,522,524,525,531,536,539,540,541,546,547,550,553,554,556,557,565,571,577,578,579,580,581,583,585,586,593,594,596,598,600,601,604,608,609,614,619,624,625,629,634,635,641,646,647,657,658,661,665,666,669,672,673,674,678,679,684,685,696,709,710 +0404_00024 10,11,15,284,285,286,300,333,339,341,345,346,352,366,375,394,529,583,593,644,680,684,689 +0404_00025 10,11,12,15,19,179,180,256,284,285,286,287,300,333,334,339,341,342,345,346,352,353,356,357,366,371,372,375,385,391,393,394,417,421,431,433,435,442,444,447,471,491,494,517,521,525,529,536,537,541,553,554,557,565,571,579,580,583,585,593,596,598,600,603,604,608,609,614,619,624,635,641,644,661,665,669,672,673,678,679,680,684,685,689,693,697,698,705,709,710,711,714,777 +0404_00026 10,11,12,15,179,180,256,284,285,286,300,333,334,339,341,345,346,352,356,357,366,371,372,375,385,394,417,431,435,442,447,471,491,517,521,525,529,553,557,565,571,579,583,585,593,596,600,604,608,609,619,635,641,644,661,665,669,678,679,680,684,689,697,709,710,711,713,756,819 +0404_00027 10,11,12,15,16,17,19,20,179,180,181,182,186,256,257,258,284,285,286,287,300,333,334,342,345,346,352,353,356,357,359,366,367,371,372,373,374,375,376,377,379,380,382,383,385,388,390,391,394,397,404,406,417,419,431,435,436,439,442,443,446,447,448,450,451,454,465,471,473,477,483,485,488,491,492,496,499,505,507,520,521,522,524,525,531,539,541,542,543,545,546,549,550,553,556,557,561,565,566,568,571,573,574,575,576,577,579,583,585,586,590,593,594,595,596,597,600,602,604,605,607,609,614,619,620,622,627,629,631,635,637,638,640,641,642,652,654,655,656,658,661,663,665,666,667,669,675,678,679,680,681,684,689,690,691,697,698,699,700,701,702,709,710,711,715,736,741,762,778,799,804,825 +0404_00028 10,11,12,15,16,17,179,180,181,182,186,188,189,193,256,257,258,259,260,284,285,286,300,333,334,341,345,352,356,357,358,359,360,371,372,376,377,378,379,380,385,387,388,389,390,391,394,397,404,417,419,431,432,435,438,439,442,443,447,450,451,454,465,471,473,483,485,486,488,491,496,500,505,507,517,520,521,524,525,531,539,546,548,550,553,556,557,561,565,570,571,573,577,578,579,583,585,586,593,594,596,597,600,602,604,608,609,612,614,619,622,629,634,635,637,641,655,657,658,661,665,666,669,675,678,679,680,684,689,697,709,710,711 +0404_00029 10,11,12,15,19,179,180,256,284,285,286,287,300,333,334,339,341,342,345,346,352,353,356,357,366,367,371,372,375,382,383,385,391,393,394,406,417,431,435,442,447,471,477,491,499,517,521,525,529,541,542,543,549,553,557,565,566,571,574,575,579,583,585,590,593,595,596,600,604,605,607,608,609,614,619,620,627,635,638,641,642,644,652,656,661,665,667,669,678,679,680,681,683,684,689,690,697,699,709,710,711,757,820 +0404_00030 10,11,12,13,15,16,19,20,144,146,147,149,150,151,179,180,181,182,186,187,188,189,193,200,214,220,256,284,285,286,287,333,334,335,336,339,340,341,342,345,346,347,352,353,356,357,366,367,371,372,377,378,385,391,392,406,417,421,431,435,438,440,442,444,447,450,452,465,471,491,496,503,517,521,525,536,541,546,547,550,553,557,565,571,574,579,580,582,583,585,586,593,594,595,596,600,601,604,608,609,614,615,619,620,629,634,635,638,639,641,643,646,647,657,658,661,665,666,667,669,678,679,680,681,684,685,689,690,692,693,696,697,698,699,700,703,704,705,708,709,710,711,712,713,759,777,780,798,801,813,819,822 +0404_00031 10,11,12,15,19,179,180,256,284,285,286,287,300,333,334,339,341,342,345,346,352,353,356,357,366,371,372,375,385,391,393,394,417,421,431,433,435,442,444,447,471,491,494,517,521,525,529,536,537,541,553,554,557,565,571,579,580,583,585,593,596,598,600,603,604,608,609,614,619,624,635,641,644,657,661,665,669,672,673,678,679,680,684,685,689,693,697,698,705,709,710,711,714,777 +0404_00032 10,11,12,15,16,17,19,20,34,144,146,147,179,181,182,256,257,284,285,286,287,300,306,309,333,334,337,340,341,342,345,346,347,352,353,359,366,367,375,376,377,379,380,382,388,391,392,393,394,406,407,417,419,439,443,450,451,462,477,486,496,498,500,520,529,541,544,548,561,566,567,568,570,572,597,612,613,614,615,616,621,633,639,644,655,657,660,663,664 +0404_00033 10,11,12,13,15,16,19,20,21,179,180,256,284,285,286,287,300,309,333,334,339,340,341,342,345,346,347,352,353,356,357,366,367,371,372,375,377,378,382,383,385,391,393,394,406,407,417,421,431,433,435,438,440,442,444,447,450,452,465,471,477,491,494,496,499,503,517,521,525,529,536,541,542,543,546,547,549,550,553,554,557,565,566,567,568,571,572,574,575,579,580,582,583,585,586,590,593,595,596,598,600,601,604,605,607,608,609,614,615,619,620,621,624,626,627,629,633,634,635,638,639,641,642,643,644,646,652,656,657,658,660,661,663,664,665,666,667,669,672,673,678,679,680,681,683,684,685,686,689,690,693,697,699,705,709,710,711,722,738,757,785,801,820 +0404_00034 10,11,12,15,284,285,286,300,333,334,339,341,345,346,352,366,375,391,393,394,417,431,435,442,447,491,525,529,541,557,583,593,600,614,641,644,661,679 +0404_00035 10,11,12,15,19,20,179,180,256,284,285,286,287,300,309,333,334,339,340,341,342,345,346,347,352,353,356,357,366,367,371,372,375,382,383,385,391,393,394,406,407,417,431,435,442,447,471,477,491,499,517,521,525,529,541,542,543,549,553,557,565,566,567,568,571,572,574,575,579,583,585,590,595,596,600,604,605,607,609,614,615,619,620,621,627,633,635,638,639,641,642,644,652,656,657,660,661,663,664,665,667,669,678,679,680,681,689,690,697,699,709,710,711,715,778 +0404_00036 10,11,12,13,15,19,20,179,180,186,187,256,284,285,286,287,309,333,334,336,338,342,345,346,352,353,356,357,366,367,371,372,375,382,383,385,391,392,406,407,417,431,435,442,447,471,477,491,499,517,521,525,541,542,543,549,553,557,565,566,571,574,575,579,583,585,590,593,595,596,600,604,605,607,609,614,618,619,620,627,635,638,639,641,642,652,656,661,665,667,668,669,678,679,680,681,682,684,689,690,697,698,699,700,709,710,711,713,736,799,819,820 +0404_00037 10,11,12,13,14,15,16,17,19,20,21,22,179,180,186,187,193,194,200,201,256,258,260,262,284,285,286,287,300,309,333,334,339,340,341,342,345,346,347,352,353,356,357,366,367,371,372,375,377,378,381,382,383,385,391,393,394,406,407,417,421,431,435,438,441,442,444,447,449,450,452,453,465,471,477,491,496,499,503,517,521,525,529,541,542,543,544,546,547,549,550,553,554,557,565,566,567,571,572,574,575,579,583,585,586,588,590,591,593,595,596,600,601,604,605,607,608,609,614,618,619,620,627,629,634,635,638,641,642,644,646,652,656,657,658,660,661,665,666,667,668,669,672,673,678,679,680,681,683,684,689,690,691,697,699,702,709,710,711,715,738,764,778,801,827 +0404_00038 10,11,12,13,15,19,20,179,180,183,186,256,284,285,286,287,300,309,333,334,337,340,341,342,345,346,347,352,353,356,357,366,367,371,372,375,382,383,385,391,393,394,406,407,417,421,431,433,435,442,444,447,471,477,491,494,499,517,521,525,529,536,541,542,543,549,553,554,557,565,566,567,568,571,572,574,575,579,580,583,585,590,595,596,598,600,604,605,607,609,614,615,619,620,621,624,627,633,635,638,639,641,642,644,652,656,657,660,661,663,664,665,667,669,672,673,678,679,680,681,685,687,689,690,693,697,699,700,705,709,710,711,713,736,756,757,799,819,820 +0404_00039 10,11,12,13,19,20,179,180,186,187,256,258,284,285,287,309,333,334,336,342,345,353,356,357,371,372,375,381,385,407,417,421,431,433,435,441,442,444,447,453,471,491,494,517,521,525,536,553,554,557,565,571,579,580,583,585,596,598,600,604,609,618,619,624,635,638,641,642,656,661,665,669,672,673,678,679,680,681,685,689,690,693,697,698,699,700,705,709,710,711,713,735,798 +0404_00040 10,11,12,15,19,20,179,180,256,284,285,286,287,309,333,334,342,345,346,352,353,356,357,366,367,371,372,375,382,383,385,391,392,406,407,417,421,431,435,440,442,444,447,452,465,471,477,491,494,499,517,521,525,536,541,542,543,545,549,550,553,554,557,565,566,568,571,574,575,579,580,583,585,590,591,593,595,596,598,600,604,605,607,608,609,614,618,619,620,624,627,629,631,632,634,635,638,641,642,646,647,652,656,657,661,663,664,665,667,668,669,672,673,678,679,680,681,683,684,685,687,689,690,692,693,694,700,703,705,706,709,710,711,715,736,762,778,799,825 +0404_00041 10,11,12,15,19,179,180,181,182,186,256,284,285,286,287,333,334,339,340,341,342,345,346,347,352,353,356,357,366,367,371,372,375,385,391,392,406,417,431,435,442,447,471,491,517,521,525,541,549,553,557,565,567,571,574,575,579,583,585,593,595,596,600,604,605,608,609,614,615,616,619,620,635,638,641,642,656,657,660,661,665,667,669,678,679,680,681,684,689,690,697,699,709,710,711 +0404_00042 10,11,12,13,15,19,20,21,179,180,256,284,285,286,287,300,309,333,334,339,340,341,342,345,346,347,352,353,356,357,366,367,371,372,375,381,382,383,385,391,393,394,406,407,417,421,431,435,441,442,444,447,453,471,477,491,499,517,521,525,529,536,541,542,543,549,553,557,565,566,567,568,571,572,574,575,579,580,583,585,590,595,596,600,604,605,607,609,614,615,619,620,621,627,633,635,638,639,641,642,644,652,656,657,660,661,663,664,665,667,669,678,679,680,681,685,689,690,693,697,699,705,709,710,711,715,778 +0404_00043 10,11,12,13,15,16,19,20,21,179,180,256,284,285,286,287,300,309,333,334,337,340,341,342,345,346,347,352,353,356,357,366,367,371,372,375,376,377,378,382,383,385,391,392,393,394,406,407,417,421,431,433,435,438,442,444,447,450,452,465,471,477,491,494,496,499,503,517,521,525,529,536,541,542,543,546,547,549,550,553,554,557,561,565,566,567,568,571,572,574,575,579,580,582,583,585,586,590,593,595,596,598,600,601,604,605,607,608,609,614,615,619,620,621,624,626,627,629,633,634,635,637,638,639,641,642,643,644,646,647,652,655,656,657,658,660,661,663,664,665,666,667,669,672,673,675,678,679,680,681,683,684,685,686,689,690,693,697,699,705,709,710,711,722,738,757,785,801,820 +0404_00044 10,11,12,13,15,16,19,20,21,179,180,256,284,285,286,287,300,309,333,334,337,340,341,342,345,346,347,352,353,356,357,366,367,371,372,375,381,382,383,385,391,392,393,394,406,407,417,421,431,435,442,447,452,453,471,477,491,499,521,525,529,541,542,543,549,553,557,565,566,567,571,572,574,575,576,579,583,585,590,593,595,596,600,604,605,607,608,609,613,614,618,619,620,623,627,635,638,640,641,642,644,647,652,654,656,657,660,661,665,667,668,669,678,679,680,681,682,684,689,690,691,692,697,699,700,701,702,703,709,710,711,736,741,799,804 +0404_00045 10,11,12,15,179,180,284,285,286,300,333,334,336,339,341,345,346,352,366,375,391,393,394,529,541,583,593,614,644,680,684,689,697,709,710,711 +0404_00046 10,11,12,15,19,20,179,180,256,284,285,286,287,300,309,333,339,340,341,342,345,346,347,352,353,356,366,367,371,372,375,382,383,385,391,393,394,406,407,417,435,442,447,471,477,491,499,517,521,525,529,541,542,543,545,549,553,557,565,566,567,568,571,572,574,575,579,583,585,590,595,596,600,604,605,607,609,614,615,619,620,621,627,631,633,635,638,639,641,642,644,652,656,657,660,661,663,664,665,667,669,678,679,680,681,690,762,825 +0404_00047 10,11,12,15,19,179,180,256,284,285,286,287,300,333,334,339,341,342,345,346,352,353,356,357,366,371,372,375,385,394,417,421,431,433,435,442,444,447,471,491,494,517,521,525,529,536,537,553,554,557,565,571,579,580,583,585,593,596,598,600,604,608,609,619,624,635,641,644,661,665,669,672,673,678,679,680,684,685,689,693,697,705,709,710,711 +0404_00048 10,11,12,13,15,19,20,21,144,146,147,179,180,181,182,186,256,284,285,286,287,333,334,336,339,340,341,342,345,346,347,352,353,356,357,366,367,371,372,375,381,385,391,392,406,417,421,431,435,441,442,444,447,453,471,491,494,517,521,525,536,541,549,553,554,557,565,571,574,575,579,580,581,582,583,585,593,595,596,598,600,604,605,609,614,615,619,620,624,635,638,639,640,641,642,643,656,657,661,665,667,669,672,673,678,679,680,681,684,685,689,690,692,693,696,697,698,699,703,704,705,708,709,710,711 +0404_00049 10,11,12,15,19,20,21,34,179,180,256,284,285,286,287,294,306,309,333,334,345,346,352,353,354,356,357,366,371,372,375,381,384,385,391,407,415,417,421,431,435,441,442,444,447,453,458,460,466,471,484,491,494,517,521,525,532,533,536,541,549,553,554,557,565,571,574,575,579,580,583,585,596,598,600,604,609,614,618,619,620,624,635,638,641,642,656,657,661,665,668,669,672,673,678,679,680,681,685,689,690,693,699,705,709,710,711,716,779 +0404_00050 10,11,12,15,19,20,179,180,181,182,186,256,284,285,286,287,333,334,335,345,346,347,352,353,356,357,366,367,371,372,375,381,385,391,392,406,417,421,431,435,441,442,444,447,453,471,491,517,521,525,536,541,553,557,565,571,579,580,583,585,593,596,598,600,604,609,614,615,619,635,638,641,642,656,657,661,665,669,678,679,680,681,683,684,685,686,689,690,693,697,698,699,705,709,710,711,712,713 +0404_00051 10,11,12,13,15,19,20,21,179,180,256,284,285,286,287,300,309,333,334,339,340,341,342,345,346,347,352,353,356,357,366,367,371,372,375,382,383,385,391,393,394,406,407,417,431,435,442,447,471,477,491,499,517,521,525,529,541,542,543,549,553,557,565,566,567,568,571,572,574,575,579,583,585,590,595,596,600,604,605,607,609,614,615,619,620,621,627,633,635,638,639,641,642,644,652,656,657,660,661,663,664,665,667,669,678,679,680,681,689,690,691,699,701,702,709,710,711,715,778 +0404_00052 10,11,12,13,15,16,17,19,20,144,146,147,179,180,181,182,186,256,257,258,259,260,284,285,286,287,300,333,334,339,341,345,346,352,353,356,357,358,359,360,366,371,372,374,375,376,377,378,379,380,382,385,387,388,389,390,391,392,393,394,397,398,404,417,419,421,431,432,435,438,439,440,442,443,444,447,448,450,451,452,454,465,471,473,483,485,486,488,491,492,494,495,496,500,505,507,517,520,521,522,524,525,529,531,536,537,539,541,546,548,550,553,554,556,557,561,565,570,571,573,579,581,583,585,586,593,594,596,597,600,602,603,604,608,609,612,614,619,622,625,629,635,637,641,644,646,647,648,651,655,657,658,661,665,669,674,675,678,679,680,684,689,697,709,710,711 +0404_00053 10,11,12,15,16,179,180,256,284,285,286,300,333,334,339,341,345,346,352,356,357,366,371,372,375,385,391,393,394,417,420,430,431,435,442,447,471,491,517,521,525,529,541,553,557,565,569,571,579,583,585,593,596,600,604,608,609,614,619,635,641,644,657,661,665,669,678,679,680,684,689,697,709,710,711 +0404_00054 10,11,12,13,15,19,20,144,146,147,150,151,179,180,256,284,285,286,287,333,334,339,341,342,345,346,352,353,356,357,366,367,368,371,372,375,381,382,383,385,391,392,406,417,421,431,433,435,442,444,447,471,477,491,494,499,517,521,525,536,537,541,542,543,545,549,553,554,557,564,565,566,568,571,574,575,579,580,583,585,590,593,595,596,598,600,603,604,605,607,608,609,611,614,619,620,624,627,631,635,638,641,642,652,656,657,661,662,663,665,667,669,672,673,678,679,680,681,684,685,687,689,690,692,693,694,697,698,699,700,703,704,705,706,709,710,711,715,736,762,778,799,825 +0404_00055 10,11,12,13,15,16,19,20,179,180,186,187,256,258,284,285,286,287,300,309,333,334,339,340,341,342,345,346,347,352,353,356,357,366,367,371,372,375,382,383,385,391,393,394,407,417,421,431,435,440,442,444,447,452,465,471,491,494,499,517,521,525,529,536,541,542,543,549,550,553,554,557,565,567,571,572,574,575,579,580,582,583,585,591,593,596,598,600,604,607,608,609,614,618,619,620,624,626,634,635,638,639,641,642,643,644,652,656,657,660,661,665,668,669,672,673,678,679,680,681,684,685,689,690,691,692,693,694,697,698,699,702,705,706,709,710,711,715,735,757,778,798,820 +0404_00056 10,11,12,13,19,20,21,179,180,182,186,187,193,256,257,258,260,284,285,287,309,333,334,336,342,345,353,356,357,371,372,375,381,382,383,385,386,406,407,410,417,421,431,433,435,441,442,444,447,453,471,477,491,494,499,517,521,525,536,542,543,549,553,554,557,565,566,571,574,575,576,579,580,582,583,585,590,591,595,596,598,600,604,605,607,609,615,618,619,620,621,623,624,626,627,633,635,638,640,641,642,643,652,654,656,661,665,667,668,669,672,673,678,679,680,681,685,689,690,693,694,695,697,698,699,700,705,706,707,709,710,711,713,757,820 +0404_00057 10,11,12,15,144,145,151,152,179,180,256,284,285,286,300,333,334,336,339,341,345,346,352,356,357,366,371,372,375,385,391,393,394,417,431,435,442,447,471,491,517,521,525,529,541,553,557,565,571,579,583,585,593,596,600,604,608,609,614,619,635,641,644,657,661,665,669,678,679,680,684,689,697,698,709,710,711,713,798,801,819,822,840,843,861,864 +0404_00058 10,11,12,13,15,19,20,21,179,180,186,187,256,258,284,285,286,287,300,309,333,334,338,341,342,345,352,353,356,357,371,372,375,377,378,381,382,383,385,391,393,394,406,407,417,421,431,435,438,440,441,442,444,447,450,452,453,463,465,471,477,491,496,499,503,517,521,525,536,538,542,543,546,547,549,550,553,557,565,566,568,571,574,575,579,580,583,585,586,590,593,595,596,598,600,601,604,605,606,607,608,609,614,615,618,619,620,621,627,629,633,634,635,638,641,642,644,646,652,656,657,658,661,663,664,665,666,667,669,678,679,680,681,684,685,689,690,693,697,698,705,709,710,711,715,735,738,778,798,801 +0404_00059 10,11,12,13,15,19,179,180,181,182,183,186,193,256,284,285,286,287,309,333,334,335,336,339,341,342,345,346,352,353,356,357,366,371,372,375,382,383,385,391,392,407,417,431,435,442,447,465,471,491,499,517,521,525,541,542,543,549,553,557,565,571,574,575,579,583,585,591,593,596,600,604,607,608,609,614,618,619,620,635,638,641,642,652,656,657,661,665,668,669,678,679,680,681,684,689,690,697,698,699,700,709,710,711,712,713,715,736,756,777,778,780,798,799,801,819,822 +0404_00060 10,11,12,13,15,16,19,20,21,34,179,180,186,187,256,258,284,285,286,287,294,300,306,309,333,334,341,342,345,346,352,353,354,356,357,366,371,372,375,377,378,381,382,383,384,385,391,393,394,406,407,415,417,421,431,435,438,441,442,444,447,450,453,458,460,465,466,471,477,484,491,494,496,499,503,517,521,525,529,532,533,535,536,541,542,543,544,546,547,549,550,553,554,557,565,566,567,571,574,575,579,580,583,585,586,590,593,595,596,598,600,601,604,605,607,608,609,614,615,616,618,619,620,621,624,627,629,630,633,634,635,638,641,642,644,652,656,657,658,660,661,665,666,667,668,669,672,673,678,679,680,681,683,684,685,686,689,690,691,693,694,699,701,702,705,706,709,710,711,715,737,738,747,763,764,778,800,801,810,826,827 +0404_00061 10,11,12,13,19,20,21,144,145,179,180,183,186,187,193,284,285,287,309,333,334,335,336,338,340,342,345,347,353,367,375,407,417,421,431,433,435,442,444,447,463,491,517,525,536,538,554,557,572,580,583,600,618,638,640,641,661,672,673,679,680,681,682,685,689,690,693,694,697,698,699,700,705,706,709,710,711,712,713,777,778,798,799,819,820,840,841,861,862 +0404_00062 10,11,12,13,19,20,21,144,145,179,180,183,186,187,193,284,285,287,309,333,334,335,336,338,342,345,347,353,367,375,407,417,421,431,433,435,442,444,447,463,491,525,536,538,554,557,572,580,583,600,618,638,640,641,661,672,679,680,681,685,687,689,690,693,695,697,698,699,700,705,707,709,710,711,712,713,777,798,819,840,841,861,862 +0404_00063 10,11,12,13,19,20,21,144,145,179,180,183,186,187,193,284,285,287,309,333,334,335,336,338,342,345,347,353,367,375,407,417,421,431,433,435,442,444,447,463,491,517,525,536,538,554,557,572,580,583,600,618,638,640,641,661,672,673,679,680,681,685,687,689,690,693,695,697,698,699,700,705,707,709,710,711,712,713,777,798,819,840,841,861,862 +0404_00064 10,11,12,15,144,146,147,179,180,256,284,285,286,333,334,339,341,345,346,352,356,357,366,371,372,375,385,391,392,417,431,435,442,447,471,491,517,521,525,541,553,557,565,571,579,583,585,593,596,600,604,608,609,614,619,635,641,657,661,665,669,678,679,680,684,689,697,698,709,710,711 +0404_00065 10,11,12,13,15,19,20,21,179,180,256,284,285,286,287,300,309,333,334,339,340,341,342,345,346,347,352,353,356,357,366,367,371,372,375,381,382,383,385,391,393,394,406,407,417,421,431,435,441,442,444,447,453,471,477,491,499,521,525,529,541,542,543,549,553,557,565,566,567,568,571,572,574,575,579,583,585,590,595,596,600,604,605,607,609,614,615,619,620,621,623,627,633,635,638,639,641,642,644,652,656,657,660,661,663,664,665,667,669,678,679,680,681,682,689,690,697,698,699,700,709,710,711,713,714,720,735,736,756,757,777,783,798,799,819,820 +0404_00066 10,11,12,15,16,19,20,179,180,186,187,256,258,284,285,286,287,300,302,309,333,334,340,342,345,347,352,353,356,357,367,371,372,376,382,383,385,386,394,396,406,407,417,419,431,435,439,442,443,447,451,471,477,491,499,517,521,525,539,540,542,543,549,553,557,565,566,568,571,572,574,575,579,583,585,590,593,595,596,600,604,605,607,609,615,618,619,620,621,627,633,635,638,639,641,642,644,652,656,661,663,664,665,667,669,678,679,680,681,683,689,690,697,699,700,709,710,711,713,736,756,757,799,819,820 +0404_00067 10,11,12,13,15,19,20,179,180,186,187,256,258,284,285,286,287,300,309,333,334,339,340,341,342,345,346,347,352,353,356,357,366,367,371,372,375,382,383,385,386,391,393,394,406,407,417,431,435,442,447,471,477,491,499,517,521,525,529,541,542,543,549,553,557,565,566,567,568,571,572,574,575,579,583,585,590,595,596,600,604,605,607,609,614,615,619,620,621,627,633,635,638,639,641,642,644,652,656,657,660,661,663,664,665,667,669,678,679,680,681,689,690,697,699,700,709,710,711,713,736,756,757,799,819,820 +0404_00068 10,11,12,15,19,20,179,180,256,284,285,286,287,300,309,333,334,339,340,341,342,345,346,347,352,353,356,357,366,367,371,372,375,382,383,385,391,393,394,406,407,417,431,435,442,447,471,477,491,499,517,521,525,529,541,542,543,549,553,557,565,566,567,568,571,572,574,575,579,583,585,590,595,596,600,604,605,607,609,614,615,619,620,621,627,633,635,638,639,641,642,644,652,656,657,660,661,663,664,665,667,669,678,679,680,681,689,690,697,699,709,710,711,757,820 +0404_00069 10,11,12,13,15,19,20,116,117,179,180,256,284,285,286,287,300,309,333,334,336,339,340,341,342,345,346,347,352,353,356,357,366,367,371,372,375,382,383,385,391,393,394,406,407,417,431,435,442,447,471,477,491,499,517,521,525,529,541,542,543,549,553,557,565,566,567,568,571,572,574,575,579,583,585,590,595,596,600,604,605,607,609,614,615,619,620,621,627,633,635,638,639,641,642,644,652,656,657,660,661,663,664,665,667,669,678,679,680,681,689,690,697,699,709,710,711,715,778 +0404_00070 10,11,12,15,16,19,179,180,186,187,214,219,220,256,258,284,285,286,287,300,333,334,341,345,352,356,357,371,372,376,377,378,385,391,392,394,417,421,431,435,438,442,447,450,452,465,471,491,496,503,517,521,525,546,547,550,553,557,561,565,571,578,579,583,585,586,593,596,600,601,604,608,609,614,619,629,634,635,641,646,655,657,658,661,665,666,669,675,678,679,680,684,689,709,710,711,759,822 +0404_00071 10,11,12,13,19,20,21,144,145,179,180,183,186,187,193,284,285,287,309,333,334,335,336,338,340,342,345,347,353,367,375,407,417,421,431,433,435,442,444,447,463,491,517,525,536,538,554,557,572,580,583,600,618,638,640,641,661,672,673,679,680,681,682,685,689,690,693,694,697,698,699,700,705,706,709,710,711,712,713,777,778,798,799,819,820,840,841,861,862 +0404_00072 10,11,12,13,15,19,179,180,181,182,183,186,187,193,200,256,284,285,286,287,333,334,335,336,339,341,342,345,346,352,353,356,357,366,367,371,372,375,382,383,385,391,392,406,417,431,435,442,447,471,477,491,499,517,521,525,541,542,543,549,553,557,565,566,571,574,575,579,583,585,590,593,595,596,600,604,605,607,608,609,614,619,620,627,635,638,641,642,652,656,657,661,665,667,669,678,679,680,681,684,689,690,697,698,699,700,709,710,711,712,713,715,736,756,777,778,780,798,799,801,819,822 +0404_00073 10,11,12,13,15,16,17,144,146,147,179,180,256,257,258,284,285,286,301,333,334,335,345,346,352,356,357,366,371,372,374,375,376,380,385,390,391,397,404,417,419,420,423,430,431,435,442,447,448,451,454,465,468,471,485,487,488,491,492,497,505,516,518,520,521,522,525,541,550,553,557,561,565,569,571,573,579,583,585,593,596,597,600,604,608,609,614,619,629,634,635,637,641,655,661,665,669,677,678,679,680,684,689,697,698,709,710,711,712,713,735,798 +0404_00074 10,11,12,13,19,20,21,144,145,147,151,179,180,183,186,187,193,284,285,287,309,333,334,335,336,338,340,342,345,347,353,367,375,381,406,407,417,421,431,433,435,442,444,447,463,491,517,525,536,538,554,557,564,568,572,580,582,583,600,606,611,615,618,638,640,641,643,661,662,663,672,673,679,680,681,682,685,689,690,691,693,694,697,698,699,700,701,702,705,706,709,710,711,712,713,777,778,798,799,819,820,840,841,861,862,867 +0404_00075 10,11,12,15,19,20,179,180,186,187,256,258,284,285,286,287,300,309,333,334,341,345,352,353,356,357,371,372,375,377,378,381,385,391,393,394,407,417,421,431,435,438,441,442,444,447,450,453,465,471,491,494,496,503,517,521,525,536,546,547,549,550,553,554,557,565,571,574,575,578,579,580,581,583,585,586,593,596,598,600,601,604,608,609,614,618,619,620,624,625,629,634,635,638,639,641,642,644,656,657,658,661,665,666,668,669,672,673,674,678,679,680,681,684,685,689,690,693,697,699,705,709,710,711,713,738,756,759,801,819,822 +0404_00076 10,11,12,15,19,144,147,179,180,256,257,258,284,285,286,287,333,334,339,341,342,345,346,347,352,353,356,357,366,367,371,372,375,382,385,391,392,406,410,417,421,431,433,435,437,442,444,447,449,465,471,477,491,494,499,517,521,525,536,537,541,542,543,549,550,553,554,557,565,566,567,571,574,575,579,580,583,585,590,593,595,596,598,600,603,604,605,607,608,609,614,615,616,619,620,621,624,627,629,633,634,635,638,641,642,652,656,657,660,661,665,667,669,672,673,678,679,680,681,684,685,689,692,696,697,703,709,710,711 +0404_00077 10,11,12,15,179,180,256,284,285,286,333,334,339,341,345,346,352,356,357,366,371,372,375,385,391,392,417,418,428,429,431,435,442,447,471,491,517,521,525,541,553,557,565,571,579,583,585,593,596,600,604,608,609,614,619,635,641,657,661,665,669,678,679,680,684,689,697,709,710,711 +0404_00078 10,11,12,13,15,16,19,179,180,181,182,186,187,193,256,258,284,285,286,287,333,334,339,341,345,346,352,353,356,357,366,371,372,375,377,378,385,391,392,417,421,431,435,438,440,442,444,447,450,452,465,471,491,496,503,517,521,525,536,541,546,547,550,553,557,565,571,579,583,585,586,593,594,596,600,601,604,608,609,614,619,629,634,635,641,646,647,657,658,661,665,666,669,678,679,680,684,689,697,709,710,711 +0404_00079 10,11,12,13,15,16,19,20,21,144,146,147,179,180,186,187,193,194,256,257,258,260,262,284,285,286,287,300,309,333,334,340,341,342,345,346,347,352,353,356,357,358,359,366,367,371,372,375,377,378,382,383,385,386,387,388,391,393,394,397,400,401,404,406,407,417,419,431,432,435,438,442,443,447,450,454,465,471,473,477,483,491,496,499,503,507,517,521,524,525,528,529,531,539,540,541,542,543,545,546,547,549,550,553,556,557,565,566,567,568,571,572,574,575,577,578,579,583,585,586,590,593,595,596,600,601,604,605,607,608,609,614,615,616,619,620,621,627,629,631,633,634,635,638,639,641,642,644,652,653,656,657,658,660,661,663,664,665,666,667,669,678,679,680,681,683,684,689,690,692,697,698,699,703,704,709,710,711,713,743,757,759,762,806,820,822,825 +0404_00080 10,11,12,13,15,179,180,186,187,214,218,256,258,284,285,286,300,333,334,345,346,352,356,357,366,371,372,375,385,391,393,394,417,431,435,442,447,471,491,517,521,525,529,541,553,557,565,571,579,583,585,596,600,604,609,614,619,635,641,644,661,665,669,678,679,680,689,697,698,709,710,711,713,756,819 +0404_00081 10,11,12,13,15,19,20,21,144,145,149,150,151,179,180,183,186,187,193,284,285,286,287,309,333,334,335,336,337,340,341,342,345,347,352,353,367,375,381,391,406,407,417,419,421,431,433,435,441,442,443,444,447,453,454,463,491,517,525,536,537,538,540,554,557,567,572,580,582,583,593,600,606,615,616,618,638,639,641,643,661,672,673,679,680,681,682,683,684,685,689,690,691,692,693,694,697,698,699,700,701,702,704,705,706,709,710,711,712,713,777,778,798,799,819,820,840,841,843,861,862,864,869 +0404_00082 10,11,12,13,15,19,179,180,186,187,256,258,284,285,286,287,333,334,335,339,341,342,345,346,352,353,356,357,366,371,372,375,385,391,392,417,421,431,433,435,442,444,447,471,491,517,521,525,536,541,553,557,565,571,579,580,583,585,593,596,598,600,604,609,614,619,635,641,661,665,669,678,679,680,684,685,686,689,693,697,698,705,709,710,711,712,713 +0404_00083 10,11,12,13,15,19,20,21,179,180,186,187,256,258,284,285,286,287,300,309,333,334,340,342,345,346,347,352,353,356,357,366,367,371,372,382,383,385,391,393,394,406,407,417,431,435,442,447,471,491,499,517,521,525,529,541,542,543,549,553,557,565,567,571,572,574,575,576,579,583,585,591,593,596,600,604,607,608,609,614,615,618,619,620,635,638,640,641,642,644,652,656,657,660,661,665,668,669,678,679,680,681,684,689,690,691,697,698,699,700,702,709,710,711,715,735,757,778,798,820 +0404_00084 10,11,12,13,15,16,19,20,21,179,180,184,185,186,256,284,285,286,287,300,302,333,334,336,341,345,352,353,356,357,367,371,372,375,377,378,381,385,391,393,394,396,402,406,417,421,424,431,435,438,441,442,444,447,450,453,455,456,465,471,491,503,515,517,521,525,536,546,547,550,553,554,557,559,565,571,574,579,580,583,585,593,595,596,600,601,604,608,609,619,620,634,635,638,641,644,657,661,665,666,667,669,672,674,678,679,680,681,684,685,689,690,691,692,693,694,695,696,697,698,699,701,704,705,708,709,710,711,713,759,822 +0404_00085 10,11,12,13,15,179,180,186,187,214,218,256,258,284,285,286,333,334,345,346,352,356,357,366,371,372,375,385,391,392,417,431,435,442,447,471,491,517,521,525,541,553,557,565,571,579,583,585,596,600,604,609,614,619,635,641,661,665,669,678,679,680,689,697,698,709,710,711,713,756,819 +0404_00086 10,11,12,15,16,19,20,21,34,179,180,186,187,256,258,284,285,286,287,294,300,302,306,333,341,342,345,352,353,356,369,371,372,375,377,378,382,383,385,394,396,402,406,415,417,424,435,438,442,447,450,455,456,458,460,465,471,477,491,499,503,515,517,521,525,542,543,544,546,547,549,550,553,557,559,565,566,567,571,574,575,579,583,585,590,593,595,596,600,601,604,605,607,608,609,615,616,619,620,621,627,633,634,635,638,639,641,642,644,652,653,656,661,665,666,667,669,678,679,680,681,684,690,692,704,729,743,764,792,806,827 +0404_00087 10,11,12,13,19,20,144,145,179,183,186,190,193,197,284,285,287,309,333,334,335,336,338,342,345,353,375,407,417,418,421,428,429,431,433,435,442,444,447,461,491,517,525,536,554,557,565,580,583,600,618,638,641,642,661,665,672,679,680,681,685,689,690,693,697,698,699,700,705,709,710,711,712,713,840,841,861,862 +0404_00088 10,11,12,13,15,179,180,186,187,256,258,284,285,286,333,334,339,341,345,346,352,356,357,366,371,372,375,385,391,392,417,431,435,442,447,465,471,491,517,521,525,541,550,553,557,565,571,579,583,585,593,596,600,604,608,609,614,619,629,634,635,641,657,661,665,669,678,679,680,684,689,697,709,710,711 +0404_00089 10,11,12,19,20,179,180,256,284,285,287,309,333,334,335,342,345,347,353,356,357,367,371,372,375,381,382,383,385,406,407,417,421,431,435,441,442,444,447,453,471,477,491,499,517,521,525,536,542,543,549,553,557,565,566,571,574,575,579,580,583,585,590,595,596,600,604,605,607,609,615,618,619,620,621,627,633,635,638,641,642,652,656,661,665,667,669,678,679,680,681,685,689,690,691,694,699,700,701,709,710,711,712,714,736,757,777,799,820 +0404_00090 10,11,12,13,19,20,144,145,179,180,183,186,190,193,284,285,287,309,333,334,335,336,338,342,345,353,375,407,417,418,421,428,429,431,433,442,444,461,491,525,536,557,580,583,618,638,641,661,679,680,681,685,689,690,693,697,698,699,700,705,709,710,711,712,713,777,798,819,840,841,861,862 +0404_00091 10,11,12,13,19,20,144,145,179,183,186,190,193,197,284,285,287,309,333,334,335,336,338,342,345,353,375,407,417,421,431,433,435,442,444,447,491,517,525,536,554,557,565,580,583,600,618,638,641,642,661,665,672,679,680,681,685,689,690,693,697,698,699,700,705,709,710,711,712,713,840,841,861,862 +0404_00092 10,11,12,13,19,20,21,179,180,183,185,186,193,256,284,285,287,309,333,334,336,338,342,345,353,356,357,371,372,375,381,382,383,385,406,407,417,421,431,435,441,442,444,447,453,471,477,491,499,521,525,536,542,543,549,553,554,557,565,566,571,574,575,576,579,580,583,585,590,591,595,596,600,604,605,607,609,615,618,619,620,621,627,633,635,638,640,641,642,652,654,656,661,665,667,668,669,672,673,678,679,680,681,685,689,690,691,693,697,698,699,700,701,702,705,709,710,711,713,714,736,741,757,777,799,804,820 +0404_00093 10,11,12,13,15,16,19,20,144,146,147,179,180,181,182,186,187,193,256,258,284,285,286,287,333,334,335,336,345,346,347,352,353,356,357,366,367,371,372,375,385,391,392,406,417,421,431,435,440,442,444,447,452,471,491,517,521,525,536,541,553,557,565,567,571,579,580,583,585,593,596,598,600,604,608,609,614,615,616,619,635,641,646,647,657,660,661,665,669,678,679,680,684,685,686,689,693,697,698,705,709,710,711,712,713 +0404_00094 10,11,12,13,15,19,179,180,186,187,193,194,256,258,260,284,285,286,287,333,334,342,345,346,347,352,353,356,357,366,367,371,372,375,382,383,385,391,392,406,417,431,435,442,447,471,477,491,499,517,521,525,541,542,543,549,553,557,565,566,567,571,574,575,579,583,585,590,595,596,600,604,605,607,609,615,616,619,620,621,627,633,635,638,641,642,652,656,660,661,665,667,669,678,679,680,681,689,690,697,698,699,709,710,711,715,778 +0404_00095 10,11,12,13,15,19,20,179,180,181,182,186,187,193,256,258,284,285,286,287,333,334,336,339,340,341,342,345,346,347,352,353,356,357,366,367,371,372,375,381,385,391,392,406,417,421,431,435,441,442,444,447,453,471,491,517,521,525,536,541,549,553,557,565,567,571,574,575,579,580,583,585,593,595,596,598,600,604,605,608,609,614,615,616,619,620,635,638,641,642,656,657,660,661,665,667,669,678,679,680,681,684,685,689,690,693,697,698,699,705,709,710,711,713 +0404_00096 10,11,12,13,15,16,19,144,146,147,179,180,186,187,256,257,258,260,284,285,286,287,301,333,334,336,339,341,345,346,352,353,356,357,358,359,366,371,372,375,377,378,382,385,388,391,392,397,417,419,421,423,431,432,435,438,440,442,443,444,447,450,452,454,465,468,471,478,483,491,494,496,497,503,516,517,519,521,522,524,525,531,536,539,540,541,546,547,550,553,554,556,557,565,570,571,578,579,580,581,583,585,586,593,594,596,600,601,602,604,608,609,612,614,617,619,622,624,625,629,634,635,641,645,646,657,658,661,665,666,669,672,674,678,679,680,684,686,689,697,709,710,711,713 +0404_00097 10,11,12,13,15,19,20,21,116,117,144,150,179,180,181,182,183,186,187,193,194,200,207,256,284,285,286,287,309,333,334,335,336,338,339,340,341,342,345,346,347,352,353,356,357,366,367,371,372,375,382,383,385,391,392,406,407,417,431,435,442,447,471,477,491,499,517,521,525,541,542,543,545,549,553,557,565,566,568,571,574,575,579,583,585,590,591,593,595,596,600,604,605,607,608,609,614,615,618,619,620,621,627,631,632,633,635,638,640,641,642,652,656,657,661,663,664,665,667,668,669,678,679,680,681,682,683,684,689,690,691,692,697,698,699,700,701,702,703,704,709,710,711,712,713,715,736,756,757,762,777,778,780,798,799,801,819,820,822,825 diff --git a/processed_data/0404/0404_gradient.tsv b/processed_data/0404/0404_gradient.tsv new file mode 100644 index 000000000..63ac54525 --- /dev/null +++ b/processed_data/0404/0404_gradient.tsv @@ -0,0 +1,8 @@ +t [min] flow rate [ml/min] A [%] B [%] +0 0.28 100 0 +2.5 0.28 100 0 +7.5 0.28 70 30 +12.5 0.28 70 30 +15 0.28 60 40 +20 0.28 0 100 +27.5 0.28 0 100 diff --git a/processed_data/0404/0404_info.tsv b/processed_data/0404/0404_info.tsv new file mode 100644 index 000000000..d5141dcf7 --- /dev/null +++ b/processed_data/0404/0404_info.tsv @@ -0,0 +1,2 @@ +id url source comment authors name missing information mail +0404 10.1016/j.chroma.2015.03.063 Submitted by Fangyuan Sun Kelly Munro, Thomas H. Miller, Claudia P.B. Martins , Anthony M. Edge , David A. Cowan, Leon P. Barron ROASMI_49 diff --git a/processed_data/0404/0404_metadata.tsv b/processed_data/0404/0404_metadata.tsv new file mode 100644 index 000000000..95c76d297 --- /dev/null +++ b/processed_data/0404/0404_metadata.tsv @@ -0,0 +1,2 @@ +id column.name column.usp.code column.length column.id column.particle.size column.temperature column.flowrate column.t0 eluent.A.h2o eluent.A.meoh eluent.A.acn eluent.A.iproh eluent.A.acetone eluent.A.hex eluent.A.chcl3 eluent.A.ch2cl2 eluent.A.hept eluent.A.formic eluent.A.formic.unit eluent.A.acetic eluent.A.acetic.unit eluent.A.trifluoroacetic eluent.A.trifluoroacetic.unit eluent.A.phosphor eluent.A.phosphor.unit eluent.A.nh4ac eluent.A.nh4ac.unit eluent.A.nh4form eluent.A.nh4form.unit eluent.A.nh4carb eluent.A.nh4carb.unit eluent.A.nh4bicarb eluent.A.nh4bicarb.unit eluent.A.nh4f eluent.A.nh4f.unit eluent.A.nh4oh eluent.A.nh4oh.unit eluent.A.trieth eluent.A.trieth.unit eluent.A.triprop eluent.A.triprop.unit eluent.A.tribut eluent.A.tribut.unit eluent.A.nndimethylhex eluent.A.nndimethylhex.unit eluent.A.medronic eluent.A.medronic.unit eluent.A.pH eluent.B.h2o eluent.B.meoh eluent.B.acn eluent.B.iproh eluent.B.acetone eluent.B.hex eluent.B.chcl3 eluent.B.ch2cl2 eluent.B.hept eluent.B.formic eluent.B.formic.unit eluent.B.acetic eluent.B.acetic.unit eluent.B.trifluoroacetic eluent.B.trifluoroacetic.unit eluent.B.phosphor eluent.B.phosphor.unit eluent.B.nh4ac eluent.B.nh4ac.unit eluent.B.nh4form eluent.B.nh4form.unit eluent.B.nh4carb eluent.B.nh4carb.unit eluent.B.nh4bicarb eluent.B.nh4bicarb.unit eluent.B.nh4f eluent.B.nh4f.unit eluent.B.nh4oh eluent.B.nh4oh.unit eluent.B.trieth eluent.B.trieth.unit eluent.B.triprop eluent.B.triprop.unit eluent.B.tribut eluent.B.tribut.unit eluent.B.nndimethylhex eluent.B.nndimethylhex.unit eluent.B.medronic eluent.B.medronic.unit eluent.B.pH eluent.C.h2o eluent.C.meoh eluent.C.acn eluent.C.iproh eluent.C.acetone eluent.C.hex eluent.C.chcl3 eluent.C.ch2cl2 eluent.C.hept eluent.C.formic eluent.C.formic.unit eluent.C.acetic eluent.C.acetic.unit eluent.C.trifluoroacetic eluent.C.trifluoroacetic.unit eluent.C.phosphor eluent.C.phosphor.unit eluent.C.nh4ac eluent.C.nh4ac.unit eluent.C.nh4form eluent.C.nh4form.unit eluent.C.nh4carb eluent.C.nh4carb.unit eluent.C.nh4bicarb eluent.C.nh4bicarb.unit eluent.C.nh4f eluent.C.nh4f.unit eluent.C.nh4oh eluent.C.nh4oh.unit eluent.C.trieth eluent.C.trieth.unit eluent.C.triprop eluent.C.triprop.unit eluent.C.tribut eluent.C.tribut.unit eluent.C.nndimethylhex eluent.C.nndimethylhex.unit eluent.C.medronic eluent.C.medronic.unit eluent.C.pH eluent.D.h2o eluent.D.meoh eluent.D.acn eluent.D.iproh eluent.D.acetone eluent.D.hex eluent.D.chcl3 eluent.D.ch2cl2 eluent.D.hept eluent.D.formic eluent.D.formic.unit eluent.D.acetic eluent.D.acetic.unit eluent.D.trifluoroacetic eluent.D.trifluoroacetic.unit eluent.D.phosphor eluent.D.phosphor.unit eluent.D.nh4ac eluent.D.nh4ac.unit eluent.D.nh4form eluent.D.nh4form.unit eluent.D.nh4carb eluent.D.nh4carb.unit eluent.D.nh4bicarb eluent.D.nh4bicarb.unit eluent.D.nh4f eluent.D.nh4f.unit eluent.D.nh4oh eluent.D.nh4oh.unit eluent.D.trieth eluent.D.trieth.unit eluent.D.triprop eluent.D.triprop.unit eluent.D.tribut eluent.D.tribut.unit eluent.D.nndimethylhex eluent.D.nndimethylhex.unit eluent.D.medronic eluent.D.medronic.unit eluent.D.pH gradient.start.A gradient.start.B gradient.start.C gradient.start.D gradient.end.A gradient.end.B gradient.end.C gradient.end.D +0404 Thermo Scientific Accucore C18 L1 150 2.1 2.6 24 0.4 0.8268749999999999 90 0 10 0 0 0 0 0 0 0 0 0 0 10 mM 0 0 0 0 0 0 0 0 0 0 20 80 0 0 0 0 0 0 0 0 0 0 0 10 mM 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 100 0 0 0 0 100 0 0 diff --git a/processed_data/0404/0404_report_canonical.pdf b/processed_data/0404/0404_report_canonical.pdf new file mode 100644 index 000000000..17548222f Binary files /dev/null and b/processed_data/0404/0404_report_canonical.pdf differ diff --git a/processed_data/0404/0404_report_isomeric.pdf b/processed_data/0404/0404_report_isomeric.pdf new file mode 100644 index 000000000..72f3b7207 Binary files /dev/null and b/processed_data/0404/0404_report_isomeric.pdf differ diff --git a/processed_data/0404/0404_rtdata_canonical_success.tsv b/processed_data/0404/0404_rtdata_canonical_success.tsv new file mode 100644 index 000000000..f9c9037ab --- /dev/null +++ b/processed_data/0404/0404_rtdata_canonical_success.tsv @@ -0,0 +1,98 @@ +id name formula rt smiles.std inchi.std inchikey.std classyfire.kingdom classyfire.superclass classyfire.class classyfire.subclass classyfire.level5 classyfire.level6 comment +0404_00001 C10H15NO 2.754333333 CC(C(C1=CC=CC=C1)O)NC InChI=1S/C10H15NO/c1-8(11-2)10(12)9-6-4-3-5-7-9/h3-8,10-12H,1-2H3 KWGRBVOPPLSCSI-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Phenylpropanes (CHEMONTID:0002811) NA (NA) NA (NA) +0404_00002 C10H15NO 2.754333333 CC(C(C1=CC=CC=C1)O)NC InChI=1S/C10H15NO/c1-8(11-2)10(12)9-6-4-3-5-7-9/h3-8,10-12H,1-2H3 KWGRBVOPPLSCSI-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Phenylpropanes (CHEMONTID:0002811) NA (NA) NA (NA) +0404_00003 C6H10N4 2.9315 C1CCC2=NN=NN2CC1 InChI=1S/C6H10N4/c1-2-4-6-7-8-9-10(6)5-3-1/h1-5H2 CWRVKFFCRWGWCS-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Azepines (CHEMONTID:0000069) NA (NA) NA (NA) NA (NA) +0404_00004 C10H13NO 2.9915 CC(C(=O)C1=CC=CC=C1)NC InChI=1S/C10H13NO/c1-8(11-2)10(12)9-6-4-3-5-7-9/h3-8,11H,1-2H3 LPLLVINFLBSFRP-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbonyl compounds (CHEMONTID:0001831) Ketones (CHEMONTID:0000118) Aryl ketones (CHEMONTID:0003670) +0404_00005 C17H21NO4 3.1315 CC(CC1=CC=C(C=C1)O)NCC(C2=CC(=CC(=C2)O)O)O InChI=1S/C17H21NO4/c1-11(6-12-2-4-14(19)5-3-12)18-10-17(22)13-7-15(20)9-16(21)8-13/h2-5,7-9,11,17-22H,6,10H2,1H3 LSLYOANBFKQKPT-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Phenethylamines (CHEMONTID:0000186) Amphetamines and derivatives (CHEMONTID:0000188) NA (NA) +0404_00006 C11H17NO 3.2685 CC(C(C1=CC=CC=C1)O)N(C)C InChI=1S/C11H17NO/c1-9(12(2)3)11(13)10-7-5-4-6-8-10/h4-9,11,13H,1-3H3 FMCGSUUBYTWNDP-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Phenylpropanes (CHEMONTID:0002811) NA (NA) NA (NA) +0404_00007 C11H13NO3 3.4385 CC(C(=O)C1=CC2=C(C=C1)OCO2)NC InChI=1S/C11H13NO3/c1-7(12-2)11(13)8-3-4-9-10(5-8)15-6-14-9/h3-5,7,12H,6H2,1-2H3 VKEQBMCRQDSRET-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Benzodioxoles (CHEMONTID:0000296) NA (NA) NA (NA) NA (NA) +0404_00008 C9H8N2O2 3.6485 C1=CC=C(C=C1)C2C(=O)NC(=N)O2 InChI=1S/C9H8N2O2/c10-9-11-8(12)7(13-9)6-4-2-1-3-5-6/h1-5,7H,(H2,10,11,12) NRNCYVBFPDDJNE-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) NA (NA) NA (NA) NA (NA) +0404_00009 C9H13N 3.774333333 CC(CC1=CC=CC=C1)N InChI=1S/C9H13N/c1-8(10)7-9-5-3-2-4-6-9/h2-6,8H,7,10H2,1H3 KWTSXDURSIMDCE-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Phenethylamines (CHEMONTID:0000186) Amphetamines and derivatives (CHEMONTID:0000188) NA (NA) +0404_00010 C16H24N2O3 4.2185 CC(C)(C)NCC(COC1=CC=CC2=C1CCC(=O)N2)O InChI=1S/C16H24N2O3/c1-16(2,3)17-9-11(19)10-21-14-6-4-5-13-12(14)7-8-15(20)18-13/h4-6,11,17,19H,7-10H2,1-3H3,(H,18,20) LWAFSWPYPHEXKX-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Quinolines and derivatives (CHEMONTID:0001253) Hydroquinolines (CHEMONTID:0001715) NA (NA) NA (NA) +0404_00011 C10H13NO2 4.225666667 CC(CC1=CC2=C(C=C1)OCO2)N InChI=1S/C10H13NO2/c1-7(11)4-8-2-3-9-10(5-8)13-6-12-9/h2-3,5,7H,4,6,11H2,1H3 NGBBVGZWCFBOGO-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Benzodioxoles (CHEMONTID:0000296) NA (NA) NA (NA) NA (NA) +0404_00012 C10H15N 4.367166667 CC(C)(CC1=CC=CC=C1)N InChI=1S/C10H15N/c1-10(2,11)8-9-6-4-3-5-7-9/h3-7H,8,11H2,1-2H3 DHHVAGZRUROJKS-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Phenethylamines (CHEMONTID:0000186) Amphetamines and derivatives (CHEMONTID:0000188) NA (NA) +0404_00013 C11H16N2 4.4485 C1CN(CCN1)CC2=CC=CC=C2 InChI=1S/C11H16N2/c1-2-4-11(5-3-1)10-13-8-6-12-7-9-13/h1-5,12H,6-10H2 IQXXEPZFOOTTBA-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Phenylmethylamines (CHEMONTID:0000185) NA (NA) NA (NA) +0404_00014 C18H21NO3 4.4815 CN1CCC23C4C1CC5=C2C(=C(C=C5)OC)OC3C(C=C4)O InChI=1S/C18H21NO3/c1-19-8-7-18-11-4-5-13(20)17(18)22-16-14(21-2)6-3-10(15(16)18)9-12(11)19/h3-6,11-13,17,20H,7-9H2,1-2H3 OROGSEYTTFOCAN-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Alkaloids and derivatives (CHEMONTID:0000279) Morphinans (CHEMONTID:0000058) NA (NA) NA (NA) NA (NA) +0404_00015 C10H15N 4.664333333 CC(CC1=CC=CC=C1)NC InChI=1S/C10H15N/c1-9(11-2)8-10-6-4-3-5-7-10/h3-7,9,11H,8H2,1-2H3 MYWUZJCMWCOHBA-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Phenethylamines (CHEMONTID:0000186) Amphetamines and derivatives (CHEMONTID:0000188) NA (NA) +0404_00016 C16H19NO4 4.8115 CN1C2CCC1C(C(C2)OC(=O)C3=CC=CC=C3)C(=O)O InChI=1S/C16H19NO4/c1-17-11-7-8-12(17)14(15(18)19)13(9-11)21-16(20)10-5-3-2-4-6-10/h2-6,11-14H,7-9H2,1H3,(H,18,19) GVGYEFKIHJTNQZ-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Benzoic acids and derivatives (CHEMONTID:0000176) Benzoic acid esters (CHEMONTID:0001350) NA (NA) +0404_00017 C11H15NO 4.887166667 CC1C(OCCN1)C2=CC=CC=C2 InChI=1S/C11H15NO/c1-9-11(13-8-7-12-9)10-5-3-2-4-6-10/h2-6,9,11-12H,7-8H2,1H3 OOBHFESNSZDWIU-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Oxazinanes (CHEMONTID:0000107) Morpholines (CHEMONTID:0000392) Phenylmorpholines (CHEMONTID:0000370) NA (NA) +0404_00018 C17H27NO4 4.967166667 CC(C)(C)NCC(COC1=CC=CC2=C1CC(C(C2)O)O)O InChI=1S/C17H27NO4/c1-17(2,3)18-9-12(19)10-22-16-6-4-5-11-7-14(20)15(21)8-13(11)16/h4-6,12,14-15,18-21H,7-10H2,1-3H3 VWPOSFSPZNDTMJ-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Tetralins (CHEMONTID:0000048) NA (NA) NA (NA) NA (NA) +0404_00019 C18H21NO4 5.112833333 CN1CCC23C4C(=O)CCC2(C1CC5=C3C(=C(C=C5)OC)O4)O InChI=1S/C18H21NO4/c1-19-8-7-17-14-10-3-4-12(22-2)15(14)23-16(17)11(20)5-6-18(17,21)13(19)9-10/h3-4,13,16,21H,5-9H2,1-2H3 BRUQQQPBMZOVGD-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Phenanthrenes and derivatives (CHEMONTID:0000025) NA (NA) NA (NA) NA (NA) +0404_00020 C11H15NO2 5.12 CC(CC1=CC2=C(C=C1)OCO2)NC InChI=1S/C11H15NO2/c1-8(12-2)5-9-3-4-10-11(6-9)14-7-13-10/h3-4,6,8,12H,5,7H2,1-2H3 SHXWCVYOXRDMCX-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Benzodioxoles (CHEMONTID:0000296) NA (NA) NA (NA) NA (NA) +0404_00021 C14H20N2O2 5.1515 CC(C)NCC(COC1=CC=CC2=C1C=CN2)O InChI=1S/C14H20N2O2/c1-10(2)16-8-11(17)9-18-14-5-3-4-13-12(14)6-7-15-13/h3-7,10-11,15-17H,8-9H2,1-2H3 JZQKKSLKJUAGIC-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Indoles and derivatives (CHEMONTID:0000211) Indoles (CHEMONTID:0002497) NA (NA) NA (NA) +0404_00022 C11H12N2O 5.427166667 CC1=CC(=O)N(N1C)C2=CC=CC=C2 InChI=1S/C11H12N2O/c1-9-8-11(14)13(12(9)2)10-6-4-3-5-7-10/h3-8H,1-2H3 VEQOALNAAJBPNY-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Azoles (CHEMONTID:0000436) Pyrazoles (CHEMONTID:0000087) Phenylpyrazoles (CHEMONTID:0002019) NA (NA) +0404_00023 C10H14N2O 5.49 CCN(CC)C(=O)C1=CN=CC=C1 InChI=1S/C10H14N2O/c1-3-12(4-2)10(13)9-6-5-7-11-8-9/h5-8H,3-4H2,1-2H3 NCYVXEGFNDZQCU-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Pyridines and derivatives (CHEMONTID:0000089) Pyridinecarboxylic acids and derivatives (CHEMONTID:0001322) Pyridinecarboxamides (CHEMONTID:0001326) Nicotinamides (CHEMONTID:0002253) +0404_00024 C7H17N 6.127166667 CCCCCC(C)N InChI=1S/C7H17N/c1-3-4-5-6-7(2)8/h7H,3-6,8H2,1-2H3 VSRBKQFNFZQRBM-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic nitrogen compounds (CHEMONTID:0004707) Organonitrogen compounds (CHEMONTID:0000278) Amines (CHEMONTID:0002449) Primary amines (CHEMONTID:0002450) Monoalkylamines (CHEMONTID:0000469) +0404_00025 C11H15NO 6.274333333 CC1=CC=C(C=C1)C(=O)C(C)NC InChI=1S/C11H15NO/c1-8-4-6-10(7-5-8)11(13)9(2)12-3/h4-7,9,12H,1-3H3 YELGFTGWJGBAQU-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbonyl compounds (CHEMONTID:0001831) Ketones (CHEMONTID:0000118) Aryl ketones (CHEMONTID:0003670) +0404_00026 C10H15N 6.4185 CC1=CC=CC=C1CC(C)N InChI=1S/C10H15N/c1-8-5-3-4-6-10(8)7-9(2)11/h3-6,9H,7,11H2,1-2H3 ZEMQBDFHXOOXLY-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Phenethylamines (CHEMONTID:0000186) Amphetamines and derivatives (CHEMONTID:0000188) NA (NA) +0404_00027 C14H18N4O3 6.444333333 COC1=CC(=CC(=C1OC)OC)CC2=CN=C(N=C2N)N InChI=1S/C14H18N4O3/c1-19-10-5-8(6-11(20-2)12(10)21-3)4-9-7-17-14(16)18-13(9)15/h5-7H,4H2,1-3H3,(H4,15,16,17,18) IEDVJHCEMCRBQM-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Phenol ethers (CHEMONTID:0002341) Anisoles (CHEMONTID:0000138) NA (NA) NA (NA) +0404_00028 C12H11N7 6.51 C1=CC=C(C=C1)C2=NC3=C(N=C(N=C3N=C2N)N)N InChI=1S/C12H11N7/c13-9-7(6-4-2-1-3-5-6)16-8-10(14)18-12(15)19-11(8)17-9/h1-5H,(H6,13,14,15,17,18,19) FNYLWPVRPXGIIP-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Pteridines and derivatives (CHEMONTID:0000109) NA (NA) NA (NA) NA (NA) +0404_00029 C11H17NO 6.542833333 CC(CC1=CC=CC=C1OC)NC InChI=1S/C11H17NO/c1-9(12-2)8-10-6-4-5-7-11(10)13-3/h4-7,9,12H,8H2,1-3H3 OEHAYUOVELTAPG-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Phenethylamines (CHEMONTID:0000186) Amphetamines and derivatives (CHEMONTID:0000188) NA (NA) +0404_00030 C21H22N2O2 6.6815 C1CN2CC3=CCOC4CC(=O)N5C6C4C3CC2C61C7=CC=CC=C75 InChI=1S/C21H22N2O2/c24-18-10-16-19-13-9-17-21(6-7-22(17)11-12(13)5-8-25-16)14-3-1-2-4-15(14)23(18)20(19)21/h1-5,13,16-17,19-20H,6-11H2 QMGVPVSNSZLJIA-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Alkaloids and derivatives (CHEMONTID:0000279) Strychnos alkaloids (CHEMONTID:0002749) NA (NA) NA (NA) NA (NA) +0404_00031 C12H17NO 6.9885 CCNC(C)C(=O)C1=CC=C(C=C1)C InChI=1S/C12H17NO/c1-4-13-10(3)12(14)11-7-5-9(2)6-8-11/h5-8,10,13H,4H2,1-3H3 ZOXZWYWOECCBSH-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbonyl compounds (CHEMONTID:0001831) Ketones (CHEMONTID:0000118) Aryl ketones (CHEMONTID:0003670) +0404_00032 C13H24N4O3S 7.05 CC(C)(C)NCC(COC1=NSN=C1N2CCOCC2)O InChI=1S/C13H24N4O3S/c1-13(2,3)14-8-10(18)9-20-12-11(15-21-16-12)17-4-6-19-7-5-17/h10,14,18H,4-9H2,1-3H3 BLJRIMJGRPQVNF-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic nitrogen compounds (CHEMONTID:0004707) Organonitrogen compounds (CHEMONTID:0000278) Amines (CHEMONTID:0002449) Tertiary amines (CHEMONTID:0002452) Tertiary alkylarylamines (CHEMONTID:0002454) +0404_00033 C18H28N2O4 7.074333333 CCCC(=O)NC1=CC(=C(C=C1)OCC(CNC(C)C)O)C(=O)C InChI=1S/C18H28N2O4/c1-5-6-18(23)20-14-7-8-17(16(9-14)13(4)21)24-11-15(22)10-19-12(2)3/h7-9,12,15,19,22H,5-6,10-11H2,1-4H3,(H,20,23) GOEMGAFJFRBGGG-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbonyl compounds (CHEMONTID:0001831) Ketones (CHEMONTID:0000118) Aryl ketones (CHEMONTID:0003670) +0404_00034 C9H19N 7.125666667 CC(CCC=C(C)C)NC InChI=1S/C9H19N/c1-8(2)6-5-7-9(3)10-4/h6,9-10H,5,7H2,1-4H3 XVQUOJBERHHONY-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic nitrogen compounds (CHEMONTID:0004707) Organonitrogen compounds (CHEMONTID:0000278) Amines (CHEMONTID:0002449) Secondary amines (CHEMONTID:0002451) Dialkylamines (CHEMONTID:0002228) +0404_00035 C15H25NO3 7.334333333 CC(C)NCC(COC1=CC=C(C=C1)CCOC)O InChI=1S/C15H25NO3/c1-12(2)16-10-14(17)11-19-15-6-4-13(5-7-15)8-9-18-3/h4-7,12,14,16-17H,8-11H2,1-3H3 IUBSYMUCCVWXPE-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Phenols (CHEMONTID:0000134) Tyrosols and derivatives (CHEMONTID:0000139) NA (NA) NA (NA) +0404_00036 C16H25NO2 7.442833333 CN(C)CC1CCCCC1(C2=CC(=CC=C2)OC)O InChI=1S/C16H25NO2/c1-17(2)12-14-7-4-5-10-16(14,18)13-8-6-9-15(11-13)19-3/h6,8-9,11,14,18H,4-5,7,10,12H2,1-3H3 TVYLLZQTGLZFBW-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Phenol ethers (CHEMONTID:0002341) Anisoles (CHEMONTID:0000138) NA (NA) NA (NA) +0404_00037 C42H52N4O12 7.62 CC(CC1=CC=C(C=C1)OC)NCC(C2=CC(=C(C=C2)O)NC=O)O.CC(CC1=CC=C(C=C1)OC)NCC(C2=CC(=C(C=C2)O)NC=O)O.C(=CC(=O)O)C(=O)O InChI=1S/2C19H24N2O4.C4H4O4/c2*1-13(9-14-3-6-16(25-2)7-4-14)20-11-19(24)15-5-8-18(23)17(10-15)21-12-22;5-3(6)1-2-4(7)8/h2*3-8,10,12-13,19-20,23-24H,9,11H2,1-2H3,(H,21,22);1-2H,(H,5,6)(H,7,8) OBRNDARFFFHCGE-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Phenethylamines (CHEMONTID:0000186) Amphetamines and derivatives (CHEMONTID:0000188) NA (NA) +0404_00038 C17H25NO3 7.6315 CC(C)(C)NCC(COC1=CC=CC2=C1CCCC2=O)O InChI=1S/C17H25NO3/c1-17(2,3)18-10-12(19)11-21-16-9-5-6-13-14(16)7-4-8-15(13)20/h5-6,9,12,18-19H,4,7-8,10-11H2,1-3H3 IXHBTMCLRNMKHZ-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Tetralins (CHEMONTID:0000048) NA (NA) NA (NA) NA (NA) +0404_00039 C16H14O3 8.0485 CC(C1=CC(=CC=C1)C(=O)C2=CC=CC=C2)C(=O)O InChI=1S/C16H14O3/c1-11(16(18)19)13-8-5-9-14(10-13)15(17)12-6-3-2-4-7-12/h2-11H,1H3,(H,18,19) DKYWVDODHFEZIM-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Benzophenones (CHEMONTID:0000120) NA (NA) NA (NA) +0404_00040 C12H17NO3 8.0715 CCN(CC)C(=O)C1=CC(=C(C=C1)O)OC InChI=1S/C12H17NO3/c1-4-13(5-2)12(15)9-6-7-10(14)11(8-9)16-3/h6-8,14H,4-5H2,1-3H3 BQJODPIMMWWMFC-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Phenols (CHEMONTID:0000134) Methoxyphenols (CHEMONTID:0000190) NA (NA) NA (NA) +0404_00041 C12H17NO 8.08 CC1C(OCCN1C)C2=CC=CC=C2 InChI=1S/C12H17NO/c1-10-12(14-9-8-13(10)2)11-6-4-3-5-7-11/h3-7,10,12H,8-9H2,1-2H3 MFOCDFTXLCYLKU-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Oxazinanes (CHEMONTID:0000107) Morpholines (CHEMONTID:0000392) Phenylmorpholines (CHEMONTID:0000370) NA (NA) +0404_00042 C16H25NO4 8.097166667 CC(C)NCC(COC1=CC=C(C=C1)CCC(=O)OC)O InChI=1S/C16H25NO4/c1-12(2)17-10-14(18)11-21-15-7-4-13(5-8-15)6-9-16(19)20-3/h4-5,7-8,12,14,17-18H,6,9-11H2,1-3H3 AQNDDEOPVVGCPG-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Phenol ethers (CHEMONTID:0002341) NA (NA) NA (NA) NA (NA) +0404_00043 C20H33N3O4 8.15 CCN(CC)C(=O)NC1=CC(=C(C=C1)OCC(CNC(C)(C)C)O)C(=O)C InChI=1S/C20H33N3O4/c1-7-23(8-2)19(26)22-15-9-10-18(17(11-15)14(3)24)27-13-16(25)12-21-20(4,5)6/h9-11,16,21,25H,7-8,12-13H2,1-6H3,(H,22,26) JOATXPAWOHTVSZ-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbonyl compounds (CHEMONTID:0001831) Ketones (CHEMONTID:0000118) Aryl ketones (CHEMONTID:0003670) +0404_00044 C18H29N3O5 8.2815 CC(C)(C)NCC(C1=CC(=CC(=C1)OC(=O)N(C)C)OC(=O)N(C)C)O InChI=1S/C18H29N3O5/c1-18(2,3)19-11-15(22)12-8-13(25-16(23)20(4)5)10-14(9-12)26-17(24)21(6)7/h8-10,15,19,22H,11H2,1-7H3 ANZXOIAKUNOVQU-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Phenoxy compounds (CHEMONTID:0004742) NA (NA) NA (NA) +0404_00045 C10H21N 8.35 CC(CC1CCCCC1)NC InChI=1S/C10H21N/c1-9(11-2)8-10-6-4-3-5-7-10/h9-11H,3-8H2,1-2H3 JCRIVQIOJSSCQD-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic nitrogen compounds (CHEMONTID:0004707) Organonitrogen compounds (CHEMONTID:0000278) Amines (CHEMONTID:0002449) Secondary amines (CHEMONTID:0002451) Dialkylamines (CHEMONTID:0002228) +0404_00046 C15H23NO3 8.5715 CC(C)NCC(COC1=CC=CC=C1OCC=C)O InChI=1S/C15H23NO3/c1-4-9-18-14-7-5-6-8-15(14)19-11-13(17)10-16-12(2)3/h4-8,12-13,16-17H,1,9-11H2,2-3H3 CEMAWMOMDPGJMB-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Phenol ethers (CHEMONTID:0002341) NA (NA) NA (NA) NA (NA) +0404_00047 C9H11NO 8.592833333 CC(C(=O)C1=CC=CC=C1)N InChI=1S/C9H11NO/c1-7(10)9(11)8-5-3-2-4-6-8/h2-7H,10H2,1H3 PUAQLLVFLMYYJJ-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbonyl compounds (CHEMONTID:0001831) Ketones (CHEMONTID:0000118) Aryl ketones (CHEMONTID:0003670) +0404_00048 C17H21NO4 8.592833333 CN1C2CCC1C(C(C2)OC(=O)C3=CC=CC=C3)C(=O)OC InChI=1S/C17H21NO4/c1-18-12-8-9-13(18)15(17(20)21-2)14(10-12)22-16(19)11-6-4-3-5-7-11/h3-7,12-15H,8-10H2,1-2H3 ZPUCINDJVBIVPJ-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Benzoic acids and derivatives (CHEMONTID:0000176) Benzoic acid esters (CHEMONTID:0001350) NA (NA) +0404_00049 C13H19NO4S 8.74 CCCN(CCC)S(=O)(=O)C1=CC=C(C=C1)C(=O)O InChI=1S/C13H19NO4S/c1-3-9-14(10-4-2)19(17,18)12-7-5-11(6-8-12)13(15)16/h5-8H,3-4,9-10H2,1-2H3,(H,15,16) DBABZHXKTCFAPX-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Benzenesulfonamides (CHEMONTID:0000031) NA (NA) NA (NA) +0404_00050 C15H21NO2 8.7985 CCOC(=O)C1(CCN(CC1)C)C2=CC=CC=C2 InChI=1S/C15H21NO2/c1-3-18-14(17)15(9-11-16(2)12-10-15)13-7-5-4-6-8-13/h4-8H,3,9-12H2,1-2H3 XADCESSVHJOZHK-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Piperidines (CHEMONTID:0000195) Phenylpiperidines (CHEMONTID:0000303) NA (NA) NA (NA) +0404_00051 C18H31NO4 8.855666667 CC(C)NCC(COC1=CC=C(C=C1)COCCOC(C)C)O InChI=1S/C18H31NO4/c1-14(2)19-11-17(20)13-23-18-7-5-16(6-8-18)12-21-9-10-22-15(3)4/h5-8,14-15,17,19-20H,9-13H2,1-4H3 VHYCDWMUTMEGQY-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Benzylethers (CHEMONTID:0002542) NA (NA) NA (NA) +0404_00052 C18H23N5O2 8.902833333 CC(CC1=CC=CC=C1)NCCN2C=NC3=C2C(=O)N(C(=O)N3C)C InChI=1S/C18H23N5O2/c1-13(11-14-7-5-4-6-8-14)19-9-10-23-12-20-16-15(23)17(24)22(3)18(25)21(16)2/h4-8,12-13,19H,9-11H2,1-3H3 NMCHYWGKBADVMK-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Imidazopyrimidines (CHEMONTID:0001797) Purines and purine derivatives (CHEMONTID:0000245) Xanthines (CHEMONTID:0000247) NA (NA) +0404_00053 C12H16N2 8.947166667 CC(CC1=CC=CC=C1)NCCC#N InChI=1S/C12H16N2/c1-11(14-9-5-8-13)10-12-6-3-2-4-7-12/h2-4,6-7,11,14H,5,9-10H2,1H3 IQUFSXIQAFPIMR-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Phenethylamines (CHEMONTID:0000186) Amphetamines and derivatives (CHEMONTID:0000188) NA (NA) +0404_00054 C16H21NO3 8.965666667 CCCC(C(=O)C1=CC2=C(C=C1)OCO2)N3CCCC3 InChI=1S/C16H21NO3/c1-2-5-13(17-8-3-4-9-17)16(18)12-6-7-14-15(10-12)20-11-19-14/h6-7,10,13H,2-5,8-9,11H2,1H3 SYHGEUNFJIGTRX-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Butyrophenones (CHEMONTID:0000350) NA (NA) NA (NA) +0404_00055 C19H24N2O3 9.002833333 CC(CCC1=CC=CC=C1)NCC(C2=CC(=C(C=C2)O)C(=O)N)O InChI=1S/C19H24N2O3/c1-13(7-8-14-5-3-2-4-6-14)21-12-18(23)15-9-10-17(22)16(11-15)19(20)24/h2-6,9-11,13,18,21-23H,7-8,12H2,1H3,(H2,20,24) SGUAFYQXFOLMHL-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Benzoic acids and derivatives (CHEMONTID:0000176) Hydroxybenzoic acid derivatives (CHEMONTID:0001248) Salicylic acid and derivatives (CHEMONTID:0000487) +0404_00056 C19H16O4 9.01 CC(=O)CC(C1=CC=CC=C1)C2=C(C3=CC=CC=C3OC2=O)O InChI=1S/C19H16O4/c1-12(20)11-15(13-7-3-2-4-8-13)17-18(21)14-9-5-6-10-16(14)23-19(17)22/h2-10,15,21H,11H2,1H3 PJVWKTKQMONHTI-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Coumarins and derivatives (CHEMONTID:0000145) Hydroxycoumarins (CHEMONTID:0002908) 4-hydroxycoumarins (CHEMONTID:0002907) NA (NA) +0404_00057 C15H21N 9.0985 CCNC1C2CCC(C2)C1C3=CC=CC=C3 InChI=1S/C15H21N/c1-2-16-15-13-9-8-12(10-13)14(15)11-6-4-3-5-7-11/h3-7,12-16H,2,8-10H2,1H3 IKFBPFGUINLYQI-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Prenol lipids (CHEMONTID:0000259) Monoterpenoids (CHEMONTID:0001549) Bicyclic monoterpenoids (CHEMONTID:0001564) NA (NA) +0404_00058 C20H23NO4 9.102833333 CC1=CC(=CC(=C1)NC(=O)CC2=CC=C(C=C2)OC(C)(C)C(=O)O)C InChI=1S/C20H23NO4/c1-13-9-14(2)11-16(10-13)21-18(22)12-15-5-7-17(8-6-15)25-20(3,4)19(23)24/h5-11H,12H2,1-4H3,(H,21,22)(H,23,24) BNFRJXLZYUTIII-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Phenoxyacetic acid derivatives (CHEMONTID:0000417) NA (NA) NA (NA) +0404_00059 C19H27NO 9.1885 CC1C2CC3=C(C1(CCN2CC=C(C)C)C)C=C(C=C3)O InChI=1S/C19H27NO/c1-13(2)7-9-20-10-8-19(4)14(3)18(20)11-15-5-6-16(21)12-17(15)19/h5-7,12,14,18,21H,8-11H2,1-4H3 VOKSWYLNZZRQPF-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Alkaloids and derivatives (CHEMONTID:0000279) 6,7-benzomorphans (CHEMONTID:0004131) 2,6-dimethyl-3-benzazocines (CHEMONTID:0004823) NA (NA) NA (NA) +0404_00060 C17H20N2O5S 9.252833333 CCCCNC1=C(C(=CC(=C1)C(=O)O)S(=O)(=O)N)OC2=CC=CC=C2 InChI=1S/C17H20N2O5S/c1-2-3-9-19-14-10-12(17(20)21)11-15(25(18,22)23)16(14)24-13-7-5-4-6-8-13/h4-8,10-11,19H,2-3,9H2,1H3,(H,20,21)(H2,18,22,23) MAEIEVLCKWDQJH-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Diphenylethers (CHEMONTID:0004155) NA (NA) NA (NA) +0404_00061 C21H28O5 9.337166667 CC12CC(C3C(C1CCC2(C(=O)CO)O)CCC4=CC(=O)C=CC34C)O InChI=1S/C21H28O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h5,7,9,14-16,18,22,24,26H,3-4,6,8,10-11H2,1-2H3 OIGNJSKKLXVSLS-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Steroids and steroid derivatives (CHEMONTID:0000258) Hydroxysteroids (CHEMONTID:0001295) 21-hydroxysteroids (CHEMONTID:0003095) NA (NA) +0404_00062 C21H28O5 9.337166667 CC12CCC(=O)C=C1CCC3C2C(=O)CC4(C3CCC4(C(=O)CO)O)C InChI=1S/C21H28O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h9,14-15,18,22,26H,3-8,10-11H2,1-2H3 MFYSYFVPBJMHGN-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Steroids and steroid derivatives (CHEMONTID:0000258) Hydroxysteroids (CHEMONTID:0001295) 21-hydroxysteroids (CHEMONTID:0003095) NA (NA) +0404_00063 C21H26O5 9.4015 CC12CC(=O)C3C(C1CCC2(C(=O)CO)O)CCC4=CC(=O)C=CC34C InChI=1S/C21H26O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h5,7,9,14-15,18,22,26H,3-4,6,8,10-11H2,1-2H3 XOFYZVNMUHMLCC-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Steroids and steroid derivatives (CHEMONTID:0000258) Hydroxysteroids (CHEMONTID:0001295) 21-hydroxysteroids (CHEMONTID:0003095) NA (NA) +0404_00064 C15H23N 9.5085 CCCC(CC1=CC=CC=C1)N2CCCC2 InChI=1S/C15H23N/c1-2-8-15(16-11-6-7-12-16)13-14-9-4-3-5-10-14/h3-5,9-10,15H,2,6-8,11-13H2,1H3 OJCPSBCUMRIPFL-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Phenethylamines (CHEMONTID:0000186) Amphetamines and derivatives (CHEMONTID:0000188) NA (NA) +0404_00065 C17H27NO4 9.525666667 CC1=CC(=C(C(=C1OC(=O)C)C)C)OCC(CNC(C)C)O InChI=1S/C17H27NO4/c1-10(2)18-8-15(20)9-21-16-7-11(3)17(22-14(6)19)13(5)12(16)4/h7,10,15,18,20H,8-9H2,1-6H3 BQIPXWYNLPYNHW-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Phenol esters (CHEMONTID:0002319) NA (NA) NA (NA) NA (NA) +0404_00066 C14H16N2O3 9.655666667 C1=CC=C2C(=C1)C=CC=C2OCC(CC(=NO)N)O InChI=1S/C14H16N2O3/c15-14(16-18)8-11(17)9-19-13-7-3-5-10-4-1-2-6-12(10)13/h1-7,11,17-18H,8-9H2,(H2,15,16) UPZVYDSBLFNMLK-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Naphthalenes (CHEMONTID:0000023) NA (NA) NA (NA) NA (NA) +0404_00067 C16H21NO2 9.857166667 CC(C)NCC(COC1=CC=CC2=CC=CC=C21)O InChI=1S/C16H21NO2/c1-12(2)17-10-14(18)11-19-16-9-5-7-13-6-3-4-8-15(13)16/h3-9,12,14,17-18H,10-11H2,1-2H3 AQHHHDLHHXJYJD-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Naphthalenes (CHEMONTID:0000023) NA (NA) NA (NA) NA (NA) +0404_00068 C15H23NO2 10.06716667 CC(C)NCC(COC1=CC=CC=C1CC=C)O InChI=1S/C15H23NO2/c1-4-7-13-8-5-6-9-15(13)18-11-14(17)10-16-12(2)3/h4-6,8-9,12,14,16-17H,1,7,10-11H2,2-3H3 PAZJSJFMUHDSTF-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Phenol ethers (CHEMONTID:0002341) NA (NA) NA (NA) NA (NA) +0404_00069 C18H29NO3 10.21566667 CC(C)NCC(COC1=CC=C(C=C1)CCOCC2CC2)O InChI=1S/C18H29NO3/c1-14(2)19-11-17(20)13-22-18-7-5-15(6-8-18)9-10-21-12-16-3-4-16/h5-8,14,16-17,19-20H,3-4,9-13H2,1-2H3 NWIUTZDMDHAVTP-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Phenols (CHEMONTID:0000134) Tyrosols and derivatives (CHEMONTID:0000139) NA (NA) NA (NA) +0404_00070 C15H12N2O 10.70716667 C1=CC=C2C(=C1)C=CC3=CC=CC=C3N2C(=O)N InChI=1S/C15H12N2O/c16-15(18)17-13-7-3-1-5-11(13)9-10-12-6-2-4-8-14(12)17/h1-10H,(H2,16,18) FFGPTBGBLSHEPO-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Benzazepines (CHEMONTID:0000293) Dibenzazepines (CHEMONTID:0000320) NA (NA) NA (NA) +0404_00071 C22H30O5 10.96 CC1CC2C3CCC(C3(CC(C2C4(C1=CC(=O)C=C4)C)O)C)(C(=O)CO)O InChI=1S/C22H30O5/c1-12-8-14-15-5-7-22(27,18(26)11-23)21(15,3)10-17(25)19(14)20(2)6-4-13(24)9-16(12)20/h4,6,9,12,14-15,17,19,23,25,27H,5,7-8,10-11H2,1-3H3 VHRSUDSXCMQTMA-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Steroids and steroid derivatives (CHEMONTID:0000258) Hydroxysteroids (CHEMONTID:0001295) 21-hydroxysteroids (CHEMONTID:0003095) NA (NA) +0404_00072 C18H25NO 11.01 CN1CCC23CCCCC2C1CC4=C3C=C(C=C4)OC InChI=1S/C18H25NO/c1-19-10-9-18-8-4-3-5-15(18)17(19)11-13-6-7-14(20-2)12-16(13)18/h6-7,12,15,17H,3-5,8-11H2,1-2H3 MKXZASYAUGDDCJ-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Alkaloids and derivatives (CHEMONTID:0000279) Morphinans (CHEMONTID:0000058) NA (NA) NA (NA) NA (NA) +0404_00073 C17H19N5 12.19 CC(C)(C#N)C1=CC(=CC(=C1)CN2C=NC=N2)C(C)(C)C#N InChI=1S/C17H19N5/c1-16(2,9-18)14-5-13(8-22-12-20-11-21-22)6-15(7-14)17(3,4)10-19/h5-7,11-12H,8H2,1-4H3 YBBLVLTVTVSKRW-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Phenylpropanes (CHEMONTID:0002811) NA (NA) NA (NA) +0404_00074 C24H32O6 12.74566667 CC12CC(C3C(C1CC4C2(OC(O4)(C)C)C(=O)CO)CCC5=CC(=O)C=CC35C)O InChI=1S/C24H32O6/c1-21(2)29-19-10-16-15-6-5-13-9-14(26)7-8-22(13,3)20(15)17(27)11-23(16,4)24(19,30-21)18(28)12-25/h7-9,15-17,19-20,25,27H,5-6,10-12H2,1-4H3 WBGKWQHBNHJJPZ-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Steroids and steroid derivatives (CHEMONTID:0000258) Hydroxysteroids (CHEMONTID:0001295) 21-hydroxysteroids (CHEMONTID:0003095) NA (NA) +0404_00075 C15H15NO2 13.03716667 CC1=C(C(=CC=C1)NC2=CC=CC=C2C(=O)O)C InChI=1S/C15H15NO2/c1-10-6-5-9-13(11(10)2)16-14-8-4-3-7-12(14)15(17)18/h3-9,16H,1-2H3,(H,17,18) HYYBABOKPJLUIN-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Benzoic acids and derivatives (CHEMONTID:0000176) Aminobenzoic acids and derivatives (CHEMONTID:0000281) Aminobenzoic acids (CHEMONTID:0002948) +0404_00076 C15H19NO 14.8215 CC(CC1=CC=CC=C1)N(C)CC2=CC=CO2 InChI=1S/C15H19NO/c1-13(11-14-7-4-3-5-8-14)16(2)12-15-9-6-10-17-15/h3-10,13H,11-12H2,1-2H3 DLGIIZAHQPTVCJ-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Phenethylamines (CHEMONTID:0000186) Amphetamines and derivatives (CHEMONTID:0000188) NA (NA) +0404_00077 C13H17N 15.07 CC(CC1=CC=CC=C1)N(C)CC#C InChI=1S/C13H17N/c1-4-10-14(3)12(2)11-13-8-6-5-7-9-13/h1,5-9,12H,10-11H2,2-3H3 MEZLKOACVSPNER-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Phenethylamines (CHEMONTID:0000186) Amphetamines and derivatives (CHEMONTID:0000188) NA (NA) +0404_00078 C22H28N2O 15.0815 CCC(=O)N(C1CCN(CC1)CCC2=CC=CC=C2)C3=CC=CC=C3 InChI=1S/C22H28N2O/c1-2-22(25)24(20-11-7-4-8-12-20)21-14-17-23(18-15-21)16-13-19-9-5-3-6-10-19/h3-12,21H,2,13-18H2,1H3 PJMPHNIQZUBGLI-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Piperidines (CHEMONTID:0000195) Fentanyls (CHEMONTID:0000372) NA (NA) NA (NA) +0404_00079 C24H26N2O4 15.36716667 COC1=CC=CC=C1OCCNCC(COC2=CC=CC3=C2C4=CC=CC=C4N3)O InChI=1S/C24H26N2O4/c1-28-21-10-4-5-11-22(21)29-14-13-25-15-17(27)16-30-23-12-6-9-20-24(23)18-7-2-3-8-19(18)26-20/h2-12,17,25-27H,13-16H2,1H3 OGHNVEJMJSYVRP-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Indoles and derivatives (CHEMONTID:0000211) Carbazoles (CHEMONTID:0000210) NA (NA) NA (NA) +0404_00080 C19H21N 15.61566667 CNCCC=C1C2=CC=CC=C2CCC3=CC=CC=C31 InChI=1S/C19H21N/c1-20-14-6-11-19-17-9-4-2-7-15(17)12-13-16-8-3-5-10-18(16)19/h2-5,7-11,20H,6,12-14H2,1H3 PHVGLTMQBUFIQQ-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Dibenzocycloheptenes (CHEMONTID:0000019) NA (NA) NA (NA) NA (NA) +0404_00081 C25H31NO6 15.6985 CC1=NC2(C(O1)CC3C2(CC(C4C3CCC5=CC(=O)C=CC45C)O)C)C(=O)COC(=O)C InChI=1S/C25H31NO6/c1-13-26-25(20(30)12-31-14(2)27)21(32-13)10-18-17-6-5-15-9-16(28)7-8-23(15,3)22(17)19(29)11-24(18,25)4/h7-9,17-19,21-22,29H,5-6,10-12H2,1-4H3 FBHSPRKOSMHSIF-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Steroids and steroid derivatives (CHEMONTID:0000258) Pregnane steroids (CHEMONTID:0003569) Gluco/mineralocorticoids, progestogins and derivatives (CHEMONTID:0001468) NA (NA) +0404_00082 C21H27NO 16.47283333 CCC(=O)C(CC(C)N(C)C)(C1=CC=CC=C1)C2=CC=CC=C2 InChI=1S/C21H27NO/c1-5-20(23)21(16-17(2)22(3)4,18-12-8-6-9-13-18)19-14-10-7-11-15-19/h6-15,17H,5,16H2,1-4H3 USSIQXCVUWKGNF-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Diphenylmethanes (CHEMONTID:0000369) NA (NA) NA (NA) +0404_00083 C25H37NO4 16.97433333 C1=CC=C(C=C1)CCCCOCCCCCCNCC(C2=CC(=C(C=C2)O)CO)O InChI=1S/C25H37NO4/c27-20-23-18-22(13-14-24(23)28)25(29)19-26-15-7-1-2-8-16-30-17-9-6-12-21-10-4-3-5-11-21/h3-5,10-11,13-14,18,25-29H,1-2,6-9,12,15-17,19-20H2 GIIZNNXWQWCKIB-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Benzyl alcohols (CHEMONTID:0000033) NA (NA) NA (NA) +0404_00084 C17H18N2O6 17.15433333 CC1=C(C(C(=C(N1)C)C(=O)OC)C2=CC=CC=C2[N+](=O)[O-])C(=O)OC InChI=1S/C17H18N2O6/c1-9-13(16(20)24-3)15(14(10(2)18-9)17(21)25-4)11-7-5-6-8-12(11)19(22)23/h5-8,15,18H,1-4H3 HYIMSNHJOBLJNT-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Pyridines and derivatives (CHEMONTID:0000089) Hydropyridines (CHEMONTID:0002224) Dihydropyridines (CHEMONTID:0000367) Dihydropyridinecarboxylic acids and derivatives (CHEMONTID:0001562) +0404_00085 C20H23N 17.1915 CN(C)CCC=C1C2=CC=CC=C2CCC3=CC=CC=C31 InChI=1S/C20H23N/c1-21(2)15-7-12-20-18-10-5-3-8-16(18)13-14-17-9-4-6-11-19(17)20/h3-6,8-12H,7,13-15H2,1-2H3 KRMDCWKBEZIMAB-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Dibenzocycloheptenes (CHEMONTID:0000019) NA (NA) NA (NA) NA (NA) +0404_00086 C13H12N2O5S 17.23566667 CS(=O)(=O)NC1=C(C=C(C=C1)[N+](=O)[O-])OC2=CC=CC=C2 InChI=1S/C13H12N2O5S/c1-21(18,19)14-12-8-7-10(15(16)17)9-13(12)20-11-5-3-2-4-6-11/h2-9,14H,1H3 HYWYRSMBCFDLJT-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Diphenylethers (CHEMONTID:0004155) NA (NA) NA (NA) +0404_00087 C21H24O2 17.4785 CCC12C=CC3=C4CCC(=O)C=C4CCC3C1CCC2(C#C)O InChI=1S/C21H24O2/c1-3-20-11-9-17-16-8-6-15(22)13-14(16)5-7-18(17)19(20)10-12-21(20,23)4-2/h2,9,11,13,18-19,23H,3,5-8,10,12H2,1H3 BJJXHLWLUDYTGC-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Steroids and steroid derivatives (CHEMONTID:0000258) Estrane steroids (CHEMONTID:0001466) Estrogens and derivatives (CHEMONTID:0003570) NA (NA) +0404_00088 C17H21N 17.7585 CC(CC1=CC=CC=C1)N(C)CC2=CC=CC=C2 InChI=1S/C17H21N/c1-15(13-16-9-5-3-6-10-16)18(2)14-17-11-7-4-8-12-17/h3-12,15H,13-14H2,1-2H3 YXKTVDFXDRQTKV-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Phenethylamines (CHEMONTID:0000186) Amphetamines and derivatives (CHEMONTID:0000188) NA (NA) +0404_00089 C15H22O3 17.89433333 CC1=CC(=C(C=C1)C)OCCCC(C)(C)C(=O)O InChI=1S/C15H22O3/c1-11-6-7-12(2)13(10-11)18-9-5-8-15(3,4)14(16)17/h6-7,10H,5,8-9H2,1-4H3,(H,16,17) HEMJJKBWTPKOJG-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Phenol ethers (CHEMONTID:0002341) NA (NA) NA (NA) NA (NA) +0404_00090 C21H28O2 18.64716667 CC1CC2=C(CCC(=O)C2)C3C1C4CCC(C4(CC3)C)(C#C)O InChI=1S/C21H28O2/c1-4-21(23)10-8-18-19-13(2)11-14-12-15(22)5-6-16(14)17(19)7-9-20(18,21)3/h1,13,17-19,23H,5-12H2,2-3H3 WZDGZWOAQTVYBX-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Steroids and steroid derivatives (CHEMONTID:0000258) Oxosteroids (CHEMONTID:0001194) NA (NA) NA (NA) +0404_00091 C21H28O2 18.83283333 CCC1(CCC2C1(C=CC3=C4CCC(=O)C=C4CCC23)CC)O InChI=1S/C21H28O2/c1-3-20-11-9-17-16-8-6-15(22)13-14(16)5-7-18(17)19(20)10-12-21(20,23)4-2/h9,11,13,18-19,23H,3-8,10,12H2,1-2H3 OXHNQTSIKGHVBH-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Steroids and steroid derivatives (CHEMONTID:0000258) Estrane steroids (CHEMONTID:0001466) Estrogens and derivatives (CHEMONTID:0003570) NA (NA) +0404_00092 C21H28O4 18.9485 CCCCCC1=CC(=C2C3C=C(CCC3C(OC2=C1)(C)C)C(=O)O)O InChI=1S/C21H28O4/c1-4-5-6-7-13-10-17(22)19-15-12-14(20(23)24)8-9-16(15)21(2,3)25-18(19)11-13/h10-12,15-16,22H,4-9H2,1-3H3,(H,23,24) YOVRGSHRZRJTLZ-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Benzopyrans (CHEMONTID:0000123) 1-benzopyrans (CHEMONTID:0003410) 2,2-dimethyl-1-benzopyrans (CHEMONTID:0003522) NA (NA) +0404_00093 C25H32N2O2 19.02283333 CC(CN1CCOCC1)C(C2=CC=CC=C2)(C3=CC=CC=C3)C(=O)N4CCCC4 InChI=1S/C25H32N2O2/c1-21(20-26-16-18-29-19-17-26)25(22-10-4-2-5-11-22,23-12-6-3-7-13-23)24(28)27-14-8-9-15-27/h2-7,10-13,21H,8-9,14-20H2,1H3 INUNXTSAACVKJS-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Diphenylmethanes (CHEMONTID:0000369) NA (NA) NA (NA) +0404_00094 C26H29NO 21.19 CCC(=C(C1=CC=CC=C1)C2=CC=C(C=C2)OCCN(C)C)C3=CC=CC=C3 InChI=1S/C26H29NO/c1-4-25(21-11-7-5-8-12-21)26(22-13-9-6-10-14-22)23-15-17-24(18-16-23)28-20-19-27(2)3/h5-18H,4,19-20H2,1-3H3 NKANXQFJJICGDU-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Stilbenes (CHEMONTID:0000253) NA (NA) NA (NA) NA (NA) +0404_00095 C23H29NO3 21.25 CCC(C1=CC=CC=C1)C(=O)OCCN2CCOC(C2C)C3=CC=CC=C3 InChI=1S/C23H29NO3/c1-3-21(19-10-6-4-7-11-19)23(25)27-17-15-24-14-16-26-22(18(24)2)20-12-8-5-9-13-20/h4-13,18,21-22H,3,14-17H2,1-2H3 BAQKJENAVQLANS-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Oxazinanes (CHEMONTID:0000107) Morpholines (CHEMONTID:0000392) Phenylmorpholines (CHEMONTID:0000370) NA (NA) +0404_00096 C24H31N3O 21.29433333 CC(C)C1=C(N(N(C1=O)C2=CC=CC=C2)C)CN(C)C(C)CC3=CC=CC=C3 InChI=1S/C24H31N3O/c1-18(2)23-22(17-25(4)19(3)16-20-12-8-6-9-13-20)26(5)27(24(23)28)21-14-10-7-11-15-21/h6-15,18-19H,16-17H2,1-5H3 GNUXVOXXWGNPIV-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Azoles (CHEMONTID:0000436) Pyrazoles (CHEMONTID:0000087) Phenylpyrazoles (CHEMONTID:0002019) NA (NA) +0404_00097 C29H41NO4 22.18566667 CC(C)(C)C(C)(C1CC23CCC1(C4C25CCN(C3CC6=C5C(=C(C=C6)O)O4)CC7CC7)OC)O InChI=1S/C29H41NO4/c1-25(2,3)26(4,32)20-15-27-10-11-29(20,33-5)24-28(27)12-13-30(16-17-6-7-17)21(27)14-18-8-9-19(31)23(34-24)22(18)28/h8-9,17,20-21,24,31-32H,6-7,10-16H2,1-5H3 RMRJXGBAOAMLHD-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Phenanthrenes and derivatives (CHEMONTID:0000025) NA (NA) NA (NA) NA (NA) diff --git a/processed_data/0404/0404_rtdata_isomeric_success.tsv b/processed_data/0404/0404_rtdata_isomeric_success.tsv new file mode 100644 index 000000000..5714f7f16 --- /dev/null +++ b/processed_data/0404/0404_rtdata_isomeric_success.tsv @@ -0,0 +1,98 @@ +id name formula rt smiles.std inchi.std inchikey.std classyfire.kingdom classyfire.superclass classyfire.class classyfire.subclass classyfire.level5 classyfire.level6 comment +0404_00001 C10H15NO 2.754333333 C[C@@H]([C@H](C1=CC=CC=C1)O)NC InChI=1S/C10H15NO/c1-8(11-2)10(12)9-6-4-3-5-7-9/h3-8,10-12H,1-2H3/t8-,10+/m0/s1 KWGRBVOPPLSCSI-WCBMZHEXSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Phenylpropanes (CHEMONTID:0002811) NA (NA) NA (NA) +0404_00002 C10H15NO 2.754333333 C[C@@H]([C@@H](C1=CC=CC=C1)O)NC InChI=1S/C10H15NO/c1-8(11-2)10(12)9-6-4-3-5-7-9/h3-8,10-12H,1-2H3/t8-,10-/m0/s1 KWGRBVOPPLSCSI-WPRPVWTQSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Phenylpropanes (CHEMONTID:0002811) NA (NA) NA (NA) +0404_00003 C6H10N4 2.9315 C1CCC2=NN=NN2CC1 InChI=1S/C6H10N4/c1-2-4-6-7-8-9-10(6)5-3-1/h1-5H2 CWRVKFFCRWGWCS-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Azepines (CHEMONTID:0000069) NA (NA) NA (NA) NA (NA) +0404_00004 C10H13NO 2.9915 CC(C(=O)C1=CC=CC=C1)NC InChI=1S/C10H13NO/c1-8(11-2)10(12)9-6-4-3-5-7-9/h3-8,11H,1-2H3 LPLLVINFLBSFRP-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbonyl compounds (CHEMONTID:0001831) Ketones (CHEMONTID:0000118) Aryl ketones (CHEMONTID:0003670) +0404_00005 C17H21NO4 3.1315 CC(CC1=CC=C(C=C1)O)NCC(C2=CC(=CC(=C2)O)O)O InChI=1S/C17H21NO4/c1-11(6-12-2-4-14(19)5-3-12)18-10-17(22)13-7-15(20)9-16(21)8-13/h2-5,7-9,11,17-22H,6,10H2,1H3 LSLYOANBFKQKPT-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Phenethylamines (CHEMONTID:0000186) Amphetamines and derivatives (CHEMONTID:0000188) NA (NA) +0404_00006 C11H17NO 3.2685 C[C@@H]([C@@H](C1=CC=CC=C1)O)N(C)C InChI=1S/C11H17NO/c1-9(12(2)3)11(13)10-7-5-4-6-8-10/h4-9,11,13H,1-3H3/t9-,11-/m0/s1 FMCGSUUBYTWNDP-ONGXEEELSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Phenylpropanes (CHEMONTID:0002811) NA (NA) NA (NA) +0404_00007 C11H13NO3 3.4385 CC(C(=O)C1=CC2=C(C=C1)OCO2)NC InChI=1S/C11H13NO3/c1-7(12-2)11(13)8-3-4-9-10(5-8)15-6-14-9/h3-5,7,12H,6H2,1-2H3 VKEQBMCRQDSRET-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Benzodioxoles (CHEMONTID:0000296) NA (NA) NA (NA) NA (NA) +0404_00008 C9H8N2O2 3.6485 C1=CC=C(C=C1)C2C(=O)NC(=N)O2 InChI=1S/C9H8N2O2/c10-9-11-8(12)7(13-9)6-4-2-1-3-5-6/h1-5,7H,(H2,10,11,12) NRNCYVBFPDDJNE-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) NA (NA) NA (NA) NA (NA) +0404_00009 C9H13N 3.774333333 CC(CC1=CC=CC=C1)N InChI=1S/C9H13N/c1-8(10)7-9-5-3-2-4-6-9/h2-6,8H,7,10H2,1H3 KWTSXDURSIMDCE-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Phenethylamines (CHEMONTID:0000186) Amphetamines and derivatives (CHEMONTID:0000188) NA (NA) +0404_00010 C16H24N2O3 4.2185 CC(C)(C)NCC(COC1=CC=CC2=C1CCC(=O)N2)O InChI=1S/C16H24N2O3/c1-16(2,3)17-9-11(19)10-21-14-6-4-5-13-12(14)7-8-15(20)18-13/h4-6,11,17,19H,7-10H2,1-3H3,(H,18,20) LWAFSWPYPHEXKX-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Quinolines and derivatives (CHEMONTID:0001253) Hydroquinolines (CHEMONTID:0001715) NA (NA) NA (NA) +0404_00011 C10H13NO2 4.225666667 CC(CC1=CC2=C(C=C1)OCO2)N InChI=1S/C10H13NO2/c1-7(11)4-8-2-3-9-10(5-8)13-6-12-9/h2-3,5,7H,4,6,11H2,1H3 NGBBVGZWCFBOGO-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Benzodioxoles (CHEMONTID:0000296) NA (NA) NA (NA) NA (NA) +0404_00012 C10H15N 4.367166667 CC(C)(CC1=CC=CC=C1)N InChI=1S/C10H15N/c1-10(2,11)8-9-6-4-3-5-7-9/h3-7H,8,11H2,1-2H3 DHHVAGZRUROJKS-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Phenethylamines (CHEMONTID:0000186) Amphetamines and derivatives (CHEMONTID:0000188) NA (NA) +0404_00013 C11H16N2 4.4485 C1CN(CCN1)CC2=CC=CC=C2 InChI=1S/C11H16N2/c1-2-4-11(5-3-1)10-13-8-6-12-7-9-13/h1-5,12H,6-10H2 IQXXEPZFOOTTBA-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Phenylmethylamines (CHEMONTID:0000185) NA (NA) NA (NA) +0404_00014 C18H21NO3 4.4815 CN1CC[C@]23[C@@H]4[C@H]1CC5=C2C(=C(C=C5)OC)O[C@H]3[C@H](C=C4)O InChI=1S/C18H21NO3/c1-19-8-7-18-11-4-5-13(20)17(18)22-16-14(21-2)6-3-10(15(16)18)9-12(11)19/h3-6,11-13,17,20H,7-9H2,1-2H3/t11-,12+,13-,17-,18-/m0/s1 OROGSEYTTFOCAN-DNJOTXNNSA-N Organic compounds (CHEMONTID:0000000) Alkaloids and derivatives (CHEMONTID:0000279) Morphinans (CHEMONTID:0000058) NA (NA) NA (NA) NA (NA) +0404_00015 C10H15N 4.664333333 C[C@@H](CC1=CC=CC=C1)NC InChI=1S/C10H15N/c1-9(11-2)8-10-6-4-3-5-7-10/h3-7,9,11H,8H2,1-2H3/t9-/m0/s1 MYWUZJCMWCOHBA-VIFPVBQESA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Phenethylamines (CHEMONTID:0000186) Amphetamines and derivatives (CHEMONTID:0000188) NA (NA) +0404_00016 C16H19NO4 4.8115 CN1[C@H]2CC[C@@H]1[C@H]([C@H](C2)OC(=O)C3=CC=CC=C3)C(=O)O InChI=1S/C16H19NO4/c1-17-11-7-8-12(17)14(15(18)19)13(9-11)21-16(20)10-5-3-2-4-6-10/h2-6,11-14H,7-9H2,1H3,(H,18,19)/t11-,12+,13-,14+/m0/s1 GVGYEFKIHJTNQZ-RFQIPJPRSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Benzoic acids and derivatives (CHEMONTID:0000176) Benzoic acid esters (CHEMONTID:0001350) NA (NA) +0404_00017 C11H15NO 4.887166667 CC1C(OCCN1)C2=CC=CC=C2 InChI=1S/C11H15NO/c1-9-11(13-8-7-12-9)10-5-3-2-4-6-10/h2-6,9,11-12H,7-8H2,1H3 OOBHFESNSZDWIU-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Oxazinanes (CHEMONTID:0000107) Morpholines (CHEMONTID:0000392) Phenylmorpholines (CHEMONTID:0000370) NA (NA) +0404_00018 C17H27NO4 4.967166667 CC(C)(C)NCC(COC1=CC=CC2=C1C[C@@H]([C@@H](C2)O)O)O InChI=1S/C17H27NO4/c1-17(2,3)18-9-12(19)10-22-16-6-4-5-11-7-14(20)15(21)8-13(11)16/h4-6,12,14-15,18-21H,7-10H2,1-3H3/t12?,14-,15+/m1/s1 VWPOSFSPZNDTMJ-UCWKZMIHSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Tetralins (CHEMONTID:0000048) NA (NA) NA (NA) NA (NA) +0404_00019 C18H21NO4 5.112833333 CN1CC[C@]23[C@@H]4C(=O)CC[C@]2([C@H]1CC5=C3C(=C(C=C5)OC)O4)O InChI=1S/C18H21NO4/c1-19-8-7-17-14-10-3-4-12(22-2)15(14)23-16(17)11(20)5-6-18(17,21)13(19)9-10/h3-4,13,16,21H,5-9H2,1-2H3/t13-,16+,17+,18-/m1/s1 BRUQQQPBMZOVGD-XFKAJCMBSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Phenanthrenes and derivatives (CHEMONTID:0000025) NA (NA) NA (NA) NA (NA) +0404_00020 C11H15NO2 5.12 CC(CC1=CC2=C(C=C1)OCO2)NC InChI=1S/C11H15NO2/c1-8(12-2)5-9-3-4-10-11(6-9)14-7-13-10/h3-4,6,8,12H,5,7H2,1-2H3 SHXWCVYOXRDMCX-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Benzodioxoles (CHEMONTID:0000296) NA (NA) NA (NA) NA (NA) +0404_00021 C14H20N2O2 5.1515 CC(C)NCC(COC1=CC=CC2=C1C=CN2)O InChI=1S/C14H20N2O2/c1-10(2)16-8-11(17)9-18-14-5-3-4-13-12(14)6-7-15-13/h3-7,10-11,15-17H,8-9H2,1-2H3 JZQKKSLKJUAGIC-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Indoles and derivatives (CHEMONTID:0000211) Indoles (CHEMONTID:0002497) NA (NA) NA (NA) +0404_00022 C11H12N2O 5.427166667 CC1=CC(=O)N(N1C)C2=CC=CC=C2 InChI=1S/C11H12N2O/c1-9-8-11(14)13(12(9)2)10-6-4-3-5-7-10/h3-8H,1-2H3 VEQOALNAAJBPNY-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Azoles (CHEMONTID:0000436) Pyrazoles (CHEMONTID:0000087) Phenylpyrazoles (CHEMONTID:0002019) NA (NA) +0404_00023 C10H14N2O 5.49 CCN(CC)C(=O)C1=CN=CC=C1 InChI=1S/C10H14N2O/c1-3-12(4-2)10(13)9-6-5-7-11-8-9/h5-8H,3-4H2,1-2H3 NCYVXEGFNDZQCU-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Pyridines and derivatives (CHEMONTID:0000089) Pyridinecarboxylic acids and derivatives (CHEMONTID:0001322) Pyridinecarboxamides (CHEMONTID:0001326) Nicotinamides (CHEMONTID:0002253) +0404_00024 C7H17N 6.127166667 CCCCCC(C)N InChI=1S/C7H17N/c1-3-4-5-6-7(2)8/h7H,3-6,8H2,1-2H3 VSRBKQFNFZQRBM-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic nitrogen compounds (CHEMONTID:0004707) Organonitrogen compounds (CHEMONTID:0000278) Amines (CHEMONTID:0002449) Primary amines (CHEMONTID:0002450) Monoalkylamines (CHEMONTID:0000469) +0404_00025 C11H15NO 6.274333333 CC1=CC=C(C=C1)C(=O)C(C)NC InChI=1S/C11H15NO/c1-8-4-6-10(7-5-8)11(13)9(2)12-3/h4-7,9,12H,1-3H3 YELGFTGWJGBAQU-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbonyl compounds (CHEMONTID:0001831) Ketones (CHEMONTID:0000118) Aryl ketones (CHEMONTID:0003670) +0404_00026 C10H15N 6.4185 CC1=CC=CC=C1CC(C)N InChI=1S/C10H15N/c1-8-5-3-4-6-10(8)7-9(2)11/h3-6,9H,7,11H2,1-2H3 ZEMQBDFHXOOXLY-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Phenethylamines (CHEMONTID:0000186) Amphetamines and derivatives (CHEMONTID:0000188) NA (NA) +0404_00027 C14H18N4O3 6.444333333 COC1=CC(=CC(=C1OC)OC)CC2=CN=C(N=C2N)N InChI=1S/C14H18N4O3/c1-19-10-5-8(6-11(20-2)12(10)21-3)4-9-7-17-14(16)18-13(9)15/h5-7H,4H2,1-3H3,(H4,15,16,17,18) IEDVJHCEMCRBQM-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Phenol ethers (CHEMONTID:0002341) Anisoles (CHEMONTID:0000138) NA (NA) NA (NA) +0404_00028 C12H11N7 6.51 C1=CC=C(C=C1)C2=NC3=C(N=C(N=C3N=C2N)N)N InChI=1S/C12H11N7/c13-9-7(6-4-2-1-3-5-6)16-8-10(14)18-12(15)19-11(8)17-9/h1-5H,(H6,13,14,15,17,18,19) FNYLWPVRPXGIIP-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Pteridines and derivatives (CHEMONTID:0000109) NA (NA) NA (NA) NA (NA) +0404_00029 C11H17NO 6.542833333 CC(CC1=CC=CC=C1OC)NC InChI=1S/C11H17NO/c1-9(12-2)8-10-6-4-5-7-11(10)13-3/h4-7,9,12H,8H2,1-3H3 OEHAYUOVELTAPG-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Phenethylamines (CHEMONTID:0000186) Amphetamines and derivatives (CHEMONTID:0000188) NA (NA) +0404_00030 C21H22N2O2 6.6815 C1CN2CC3=CCO[C@H]4CC(=O)N5[C@H]6[C@H]4[C@H]3C[C@H]2[C@@]61C7=CC=CC=C75 InChI=1S/C21H22N2O2/c24-18-10-16-19-13-9-17-21(6-7-22(17)11-12(13)5-8-25-16)14-3-1-2-4-15(14)23(18)20(19)21/h1-5,13,16-17,19-20H,6-11H2/t13-,16-,17-,19-,20-,21+/m0/s1 QMGVPVSNSZLJIA-FVWCLLPLSA-N Organic compounds (CHEMONTID:0000000) Alkaloids and derivatives (CHEMONTID:0000279) Strychnos alkaloids (CHEMONTID:0002749) NA (NA) NA (NA) NA (NA) +0404_00031 C12H17NO 6.9885 CCNC(C)C(=O)C1=CC=C(C=C1)C InChI=1S/C12H17NO/c1-4-13-10(3)12(14)11-7-5-9(2)6-8-11/h5-8,10,13H,4H2,1-3H3 ZOXZWYWOECCBSH-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbonyl compounds (CHEMONTID:0001831) Ketones (CHEMONTID:0000118) Aryl ketones (CHEMONTID:0003670) +0404_00032 C13H24N4O3S 7.05 CC(C)(C)NC[C@@H](COC1=NSN=C1N2CCOCC2)O InChI=1S/C13H24N4O3S/c1-13(2,3)14-8-10(18)9-20-12-11(15-21-16-12)17-4-6-19-7-5-17/h10,14,18H,4-9H2,1-3H3/t10-/m0/s1 BLJRIMJGRPQVNF-JTQLQIEISA-N Organic compounds (CHEMONTID:0000000) Organic nitrogen compounds (CHEMONTID:0004707) Organonitrogen compounds (CHEMONTID:0000278) Amines (CHEMONTID:0002449) Tertiary amines (CHEMONTID:0002452) Tertiary alkylarylamines (CHEMONTID:0002454) +0404_00033 C18H28N2O4 7.074333333 CCCC(=O)NC1=CC(=C(C=C1)OCC(CNC(C)C)O)C(=O)C InChI=1S/C18H28N2O4/c1-5-6-18(23)20-14-7-8-17(16(9-14)13(4)21)24-11-15(22)10-19-12(2)3/h7-9,12,15,19,22H,5-6,10-11H2,1-4H3,(H,20,23) GOEMGAFJFRBGGG-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbonyl compounds (CHEMONTID:0001831) Ketones (CHEMONTID:0000118) Aryl ketones (CHEMONTID:0003670) +0404_00034 C9H19N 7.125666667 CC(CCC=C(C)C)NC InChI=1S/C9H19N/c1-8(2)6-5-7-9(3)10-4/h6,9-10H,5,7H2,1-4H3 XVQUOJBERHHONY-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic nitrogen compounds (CHEMONTID:0004707) Organonitrogen compounds (CHEMONTID:0000278) Amines (CHEMONTID:0002449) Secondary amines (CHEMONTID:0002451) Dialkylamines (CHEMONTID:0002228) +0404_00035 C15H25NO3 7.334333333 CC(C)NCC(COC1=CC=C(C=C1)CCOC)O InChI=1S/C15H25NO3/c1-12(2)16-10-14(17)11-19-15-6-4-13(5-7-15)8-9-18-3/h4-7,12,14,16-17H,8-11H2,1-3H3 IUBSYMUCCVWXPE-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Phenols (CHEMONTID:0000134) Tyrosols and derivatives (CHEMONTID:0000139) NA (NA) NA (NA) +0404_00036 C16H25NO2 7.442833333 CN(C)C[C@H]1CCCC[C@@]1(C2=CC(=CC=C2)OC)O InChI=1S/C16H25NO2/c1-17(2)12-14-7-4-5-10-16(14,18)13-8-6-9-15(11-13)19-3/h6,8-9,11,14,18H,4-5,7,10,12H2,1-3H3/t14-,16+/m1/s1 TVYLLZQTGLZFBW-ZBFHGGJFSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Phenol ethers (CHEMONTID:0002341) Anisoles (CHEMONTID:0000138) NA (NA) NA (NA) +0404_00037 C42H52N4O12 7.62 C[C@@H](CC1=CC=C(C=C1)OC)NC[C@H](C2=CC(=C(C=C2)O)NC=O)O.C[C@@H](CC1=CC=C(C=C1)OC)NC[C@H](C2=CC(=C(C=C2)O)NC=O)O.C(=C/C(=O)O)\C(=O)O InChI=1S/2C19H24N2O4.C4H4O4/c2*1-13(9-14-3-6-16(25-2)7-4-14)20-11-19(24)15-5-8-18(23)17(10-15)21-12-22;5-3(6)1-2-4(7)8/h2*3-8,10,12-13,19-20,23-24H,9,11H2,1-2H3,(H,21,22);1-2H,(H,5,6)(H,7,8)/b;;2-1+/t2*13-,19+;/m00./s1 OBRNDARFFFHCGE-PERKLWIXSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Phenethylamines (CHEMONTID:0000186) Amphetamines and derivatives (CHEMONTID:0000188) NA (NA) +0404_00038 C17H25NO3 7.6315 CC(C)(C)NCC(COC1=CC=CC2=C1CCCC2=O)O InChI=1S/C17H25NO3/c1-17(2,3)18-10-12(19)11-21-16-9-5-6-13-14(16)7-4-8-15(13)20/h5-6,9,12,18-19H,4,7-8,10-11H2,1-3H3 IXHBTMCLRNMKHZ-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Tetralins (CHEMONTID:0000048) NA (NA) NA (NA) NA (NA) +0404_00039 C16H14O3 8.0485 CC(C1=CC(=CC=C1)C(=O)C2=CC=CC=C2)C(=O)O InChI=1S/C16H14O3/c1-11(16(18)19)13-8-5-9-14(10-13)15(17)12-6-3-2-4-7-12/h2-11H,1H3,(H,18,19) DKYWVDODHFEZIM-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Benzophenones (CHEMONTID:0000120) NA (NA) NA (NA) +0404_00040 C12H17NO3 8.0715 CCN(CC)C(=O)C1=CC(=C(C=C1)O)OC InChI=1S/C12H17NO3/c1-4-13(5-2)12(15)9-6-7-10(14)11(8-9)16-3/h6-8,14H,4-5H2,1-3H3 BQJODPIMMWWMFC-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Phenols (CHEMONTID:0000134) Methoxyphenols (CHEMONTID:0000190) NA (NA) NA (NA) +0404_00041 C12H17NO 8.08 C[C@H]1[C@@H](OCCN1C)C2=CC=CC=C2 InChI=1S/C12H17NO/c1-10-12(14-9-8-13(10)2)11-6-4-3-5-7-11/h3-7,10,12H,8-9H2,1-2H3/t10-,12+/m0/s1 MFOCDFTXLCYLKU-CMPLNLGQSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Oxazinanes (CHEMONTID:0000107) Morpholines (CHEMONTID:0000392) Phenylmorpholines (CHEMONTID:0000370) NA (NA) +0404_00042 C16H25NO4 8.097166667 CC(C)NCC(COC1=CC=C(C=C1)CCC(=O)OC)O InChI=1S/C16H25NO4/c1-12(2)17-10-14(18)11-21-15-7-4-13(5-8-15)6-9-16(19)20-3/h4-5,7-8,12,14,17-18H,6,9-11H2,1-3H3 AQNDDEOPVVGCPG-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Phenol ethers (CHEMONTID:0002341) NA (NA) NA (NA) NA (NA) +0404_00043 C20H33N3O4 8.15 CCN(CC)C(=O)NC1=CC(=C(C=C1)OCC(CNC(C)(C)C)O)C(=O)C InChI=1S/C20H33N3O4/c1-7-23(8-2)19(26)22-15-9-10-18(17(11-15)14(3)24)27-13-16(25)12-21-20(4,5)6/h9-11,16,21,25H,7-8,12-13H2,1-6H3,(H,22,26) JOATXPAWOHTVSZ-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbonyl compounds (CHEMONTID:0001831) Ketones (CHEMONTID:0000118) Aryl ketones (CHEMONTID:0003670) +0404_00044 C18H29N3O5 8.2815 CC(C)(C)NCC(C1=CC(=CC(=C1)OC(=O)N(C)C)OC(=O)N(C)C)O InChI=1S/C18H29N3O5/c1-18(2,3)19-11-15(22)12-8-13(25-16(23)20(4)5)10-14(9-12)26-17(24)21(6)7/h8-10,15,19,22H,11H2,1-7H3 ANZXOIAKUNOVQU-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Phenoxy compounds (CHEMONTID:0004742) NA (NA) NA (NA) +0404_00045 C10H21N 8.35 CC(CC1CCCCC1)NC InChI=1S/C10H21N/c1-9(11-2)8-10-6-4-3-5-7-10/h9-11H,3-8H2,1-2H3 JCRIVQIOJSSCQD-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic nitrogen compounds (CHEMONTID:0004707) Organonitrogen compounds (CHEMONTID:0000278) Amines (CHEMONTID:0002449) Secondary amines (CHEMONTID:0002451) Dialkylamines (CHEMONTID:0002228) +0404_00046 C15H23NO3 8.5715 CC(C)NCC(COC1=CC=CC=C1OCC=C)O InChI=1S/C15H23NO3/c1-4-9-18-14-7-5-6-8-15(14)19-11-13(17)10-16-12(2)3/h4-8,12-13,16-17H,1,9-11H2,2-3H3 CEMAWMOMDPGJMB-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Phenol ethers (CHEMONTID:0002341) NA (NA) NA (NA) NA (NA) +0404_00047 C9H11NO 8.592833333 C[C@@H](C(=O)C1=CC=CC=C1)N InChI=1S/C9H11NO/c1-7(10)9(11)8-5-3-2-4-6-8/h2-7H,10H2,1H3/t7-/m0/s1 PUAQLLVFLMYYJJ-ZETCQYMHSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbonyl compounds (CHEMONTID:0001831) Ketones (CHEMONTID:0000118) Aryl ketones (CHEMONTID:0003670) +0404_00048 C17H21NO4 8.592833333 CN1[C@H]2CC[C@@H]1[C@H]([C@H](C2)OC(=O)C3=CC=CC=C3)C(=O)OC InChI=1S/C17H21NO4/c1-18-12-8-9-13(18)15(17(20)21-2)14(10-12)22-16(19)11-6-4-3-5-7-11/h3-7,12-15H,8-10H2,1-2H3/t12-,13+,14-,15+/m0/s1 ZPUCINDJVBIVPJ-LJISPDSOSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Benzoic acids and derivatives (CHEMONTID:0000176) Benzoic acid esters (CHEMONTID:0001350) NA (NA) +0404_00049 C13H19NO4S 8.74 CCCN(CCC)S(=O)(=O)C1=CC=C(C=C1)C(=O)O InChI=1S/C13H19NO4S/c1-3-9-14(10-4-2)19(17,18)12-7-5-11(6-8-12)13(15)16/h5-8H,3-4,9-10H2,1-2H3,(H,15,16) DBABZHXKTCFAPX-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Benzenesulfonamides (CHEMONTID:0000031) NA (NA) NA (NA) +0404_00050 C15H21NO2 8.7985 CCOC(=O)C1(CCN(CC1)C)C2=CC=CC=C2 InChI=1S/C15H21NO2/c1-3-18-14(17)15(9-11-16(2)12-10-15)13-7-5-4-6-8-13/h4-8H,3,9-12H2,1-2H3 XADCESSVHJOZHK-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Piperidines (CHEMONTID:0000195) Phenylpiperidines (CHEMONTID:0000303) NA (NA) NA (NA) +0404_00051 C18H31NO4 8.855666667 CC(C)NCC(COC1=CC=C(C=C1)COCCOC(C)C)O InChI=1S/C18H31NO4/c1-14(2)19-11-17(20)13-23-18-7-5-16(6-8-18)12-21-9-10-22-15(3)4/h5-8,14-15,17,19-20H,9-13H2,1-4H3 VHYCDWMUTMEGQY-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Benzylethers (CHEMONTID:0002542) NA (NA) NA (NA) +0404_00052 C18H23N5O2 8.902833333 CC(CC1=CC=CC=C1)NCCN2C=NC3=C2C(=O)N(C(=O)N3C)C InChI=1S/C18H23N5O2/c1-13(11-14-7-5-4-6-8-14)19-9-10-23-12-20-16-15(23)17(24)22(3)18(25)21(16)2/h4-8,12-13,19H,9-11H2,1-3H3 NMCHYWGKBADVMK-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Imidazopyrimidines (CHEMONTID:0001797) Purines and purine derivatives (CHEMONTID:0000245) Xanthines (CHEMONTID:0000247) NA (NA) +0404_00053 C12H16N2 8.947166667 CC(CC1=CC=CC=C1)NCCC#N InChI=1S/C12H16N2/c1-11(14-9-5-8-13)10-12-6-3-2-4-7-12/h2-4,6-7,11,14H,5,9-10H2,1H3 IQUFSXIQAFPIMR-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Phenethylamines (CHEMONTID:0000186) Amphetamines and derivatives (CHEMONTID:0000188) NA (NA) +0404_00054 C16H21NO3 8.965666667 CCCC(C(=O)C1=CC2=C(C=C1)OCO2)N3CCCC3 InChI=1S/C16H21NO3/c1-2-5-13(17-8-3-4-9-17)16(18)12-6-7-14-15(10-12)20-11-19-14/h6-7,10,13H,2-5,8-9,11H2,1H3 SYHGEUNFJIGTRX-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Butyrophenones (CHEMONTID:0000350) NA (NA) NA (NA) +0404_00055 C19H24N2O3 9.002833333 CC(CCC1=CC=CC=C1)NCC(C2=CC(=C(C=C2)O)C(=O)N)O InChI=1S/C19H24N2O3/c1-13(7-8-14-5-3-2-4-6-14)21-12-18(23)15-9-10-17(22)16(11-15)19(20)24/h2-6,9-11,13,18,21-23H,7-8,12H2,1H3,(H2,20,24) SGUAFYQXFOLMHL-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Benzoic acids and derivatives (CHEMONTID:0000176) Hydroxybenzoic acid derivatives (CHEMONTID:0001248) Salicylic acid and derivatives (CHEMONTID:0000487) +0404_00056 C19H16O4 9.01 CC(=O)CC(C1=CC=CC=C1)C2=C(C3=CC=CC=C3OC2=O)O InChI=1S/C19H16O4/c1-12(20)11-15(13-7-3-2-4-8-13)17-18(21)14-9-5-6-10-16(14)23-19(17)22/h2-10,15,21H,11H2,1H3 PJVWKTKQMONHTI-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Coumarins and derivatives (CHEMONTID:0000145) Hydroxycoumarins (CHEMONTID:0002908) 4-hydroxycoumarins (CHEMONTID:0002907) NA (NA) +0404_00057 C15H21N 9.0985 CCNC1C2CCC(C2)C1C3=CC=CC=C3 InChI=1S/C15H21N/c1-2-16-15-13-9-8-12(10-13)14(15)11-6-4-3-5-7-11/h3-7,12-16H,2,8-10H2,1H3 IKFBPFGUINLYQI-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Prenol lipids (CHEMONTID:0000259) Monoterpenoids (CHEMONTID:0001549) Bicyclic monoterpenoids (CHEMONTID:0001564) NA (NA) +0404_00058 C20H23NO4 9.102833333 CC1=CC(=CC(=C1)NC(=O)CC2=CC=C(C=C2)OC(C)(C)C(=O)O)C InChI=1S/C20H23NO4/c1-13-9-14(2)11-16(10-13)21-18(22)12-15-5-7-17(8-6-15)25-20(3,4)19(23)24/h5-11H,12H2,1-4H3,(H,21,22)(H,23,24) BNFRJXLZYUTIII-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Phenoxyacetic acid derivatives (CHEMONTID:0000417) NA (NA) NA (NA) +0404_00059 C19H27NO 9.1885 C[C@H]1[C@H]2CC3=C([C@@]1(CCN2CC=C(C)C)C)C=C(C=C3)O InChI=1S/C19H27NO/c1-13(2)7-9-20-10-8-19(4)14(3)18(20)11-15-5-6-16(21)12-17(15)19/h5-7,12,14,18,21H,8-11H2,1-4H3/t14-,18+,19+/m0/s1 VOKSWYLNZZRQPF-GDIGMMSISA-N Organic compounds (CHEMONTID:0000000) Alkaloids and derivatives (CHEMONTID:0000279) 6,7-benzomorphans (CHEMONTID:0004131) 2,6-dimethyl-3-benzazocines (CHEMONTID:0004823) NA (NA) NA (NA) +0404_00060 C17H20N2O5S 9.252833333 CCCCNC1=C(C(=CC(=C1)C(=O)O)S(=O)(=O)N)OC2=CC=CC=C2 InChI=1S/C17H20N2O5S/c1-2-3-9-19-14-10-12(17(20)21)11-15(25(18,22)23)16(14)24-13-7-5-4-6-8-13/h4-8,10-11,19H,2-3,9H2,1H3,(H,20,21)(H2,18,22,23) MAEIEVLCKWDQJH-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Diphenylethers (CHEMONTID:0004155) NA (NA) NA (NA) +0404_00061 C21H28O5 9.337166667 C[C@]12C[C@@H]([C@H]3[C@H]([C@@H]1CC[C@@]2(C(=O)CO)O)CCC4=CC(=O)C=C[C@]34C)O InChI=1S/C21H28O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h5,7,9,14-16,18,22,24,26H,3-4,6,8,10-11H2,1-2H3/t14-,15-,16-,18+,19-,20-,21-/m0/s1 OIGNJSKKLXVSLS-VWUMJDOOSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Steroids and steroid derivatives (CHEMONTID:0000258) Hydroxysteroids (CHEMONTID:0001295) 21-hydroxysteroids (CHEMONTID:0003095) NA (NA) +0404_00062 C21H28O5 9.337166667 C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@H]2C(=O)C[C@]4([C@H]3CC[C@@]4(C(=O)CO)O)C InChI=1S/C21H28O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h9,14-15,18,22,26H,3-8,10-11H2,1-2H3/t14-,15-,18+,19-,20-,21-/m0/s1 MFYSYFVPBJMHGN-ZPOLXVRWSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Steroids and steroid derivatives (CHEMONTID:0000258) Hydroxysteroids (CHEMONTID:0001295) 21-hydroxysteroids (CHEMONTID:0003095) NA (NA) +0404_00063 C21H26O5 9.4015 C[C@]12CC(=O)[C@H]3[C@H]([C@@H]1CC[C@@]2(C(=O)CO)O)CCC4=CC(=O)C=C[C@]34C InChI=1S/C21H26O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h5,7,9,14-15,18,22,26H,3-4,6,8,10-11H2,1-2H3/t14-,15-,18+,19-,20-,21-/m0/s1 XOFYZVNMUHMLCC-ZPOLXVRWSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Steroids and steroid derivatives (CHEMONTID:0000258) Hydroxysteroids (CHEMONTID:0001295) 21-hydroxysteroids (CHEMONTID:0003095) NA (NA) +0404_00064 C15H23N 9.5085 CCCC(CC1=CC=CC=C1)N2CCCC2 InChI=1S/C15H23N/c1-2-8-15(16-11-6-7-12-16)13-14-9-4-3-5-10-14/h3-5,9-10,15H,2,6-8,11-13H2,1H3 OJCPSBCUMRIPFL-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Phenethylamines (CHEMONTID:0000186) Amphetamines and derivatives (CHEMONTID:0000188) NA (NA) +0404_00065 C17H27NO4 9.525666667 CC1=CC(=C(C(=C1OC(=O)C)C)C)OCC(CNC(C)C)O InChI=1S/C17H27NO4/c1-10(2)18-8-15(20)9-21-16-7-11(3)17(22-14(6)19)13(5)12(16)4/h7,10,15,18,20H,8-9H2,1-6H3 BQIPXWYNLPYNHW-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Phenol esters (CHEMONTID:0002319) NA (NA) NA (NA) NA (NA) +0404_00066 C14H16N2O3 9.655666667 C1=CC=C2C(=C1)C=CC=C2OCC(C/C(=N\O)/N)O InChI=1S/C14H16N2O3/c15-14(16-18)8-11(17)9-19-13-7-3-5-10-4-1-2-6-12(10)13/h1-7,11,17-18H,8-9H2,(H2,15,16) UPZVYDSBLFNMLK-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Naphthalenes (CHEMONTID:0000023) NA (NA) NA (NA) NA (NA) +0404_00067 C16H21NO2 9.857166667 CC(C)NCC(COC1=CC=CC2=CC=CC=C21)O InChI=1S/C16H21NO2/c1-12(2)17-10-14(18)11-19-16-9-5-7-13-6-3-4-8-15(13)16/h3-9,12,14,17-18H,10-11H2,1-2H3 AQHHHDLHHXJYJD-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Naphthalenes (CHEMONTID:0000023) NA (NA) NA (NA) NA (NA) +0404_00068 C15H23NO2 10.06716667 CC(C)NCC(COC1=CC=CC=C1CC=C)O InChI=1S/C15H23NO2/c1-4-7-13-8-5-6-9-15(13)18-11-14(17)10-16-12(2)3/h4-6,8-9,12,14,16-17H,1,7,10-11H2,2-3H3 PAZJSJFMUHDSTF-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Phenol ethers (CHEMONTID:0002341) NA (NA) NA (NA) NA (NA) +0404_00069 C18H29NO3 10.21566667 CC(C)NCC(COC1=CC=C(C=C1)CCOCC2CC2)O InChI=1S/C18H29NO3/c1-14(2)19-11-17(20)13-22-18-7-5-15(6-8-18)9-10-21-12-16-3-4-16/h5-8,14,16-17,19-20H,3-4,9-13H2,1-2H3 NWIUTZDMDHAVTP-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Phenols (CHEMONTID:0000134) Tyrosols and derivatives (CHEMONTID:0000139) NA (NA) NA (NA) +0404_00070 C15H12N2O 10.70716667 C1=CC=C2C(=C1)C=CC3=CC=CC=C3N2C(=O)N InChI=1S/C15H12N2O/c16-15(18)17-13-7-3-1-5-11(13)9-10-12-6-2-4-8-14(12)17/h1-10H,(H2,16,18) FFGPTBGBLSHEPO-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Benzazepines (CHEMONTID:0000293) Dibenzazepines (CHEMONTID:0000320) NA (NA) NA (NA) +0404_00071 C22H30O5 10.96 C[C@H]1C[C@H]2[C@@H]3CC[C@@]([C@]3(C[C@@H]([C@@H]2[C@@]4(C1=CC(=O)C=C4)C)O)C)(C(=O)CO)O InChI=1S/C22H30O5/c1-12-8-14-15-5-7-22(27,18(26)11-23)21(15,3)10-17(25)19(14)20(2)6-4-13(24)9-16(12)20/h4,6,9,12,14-15,17,19,23,25,27H,5,7-8,10-11H2,1-3H3/t12-,14-,15-,17-,19+,20-,21-,22-/m0/s1 VHRSUDSXCMQTMA-PJHHCJLFSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Steroids and steroid derivatives (CHEMONTID:0000258) Hydroxysteroids (CHEMONTID:0001295) 21-hydroxysteroids (CHEMONTID:0003095) NA (NA) +0404_00072 C18H25NO 11.01 CN1CC[C@@]23CCCC[C@@H]2[C@@H]1CC4=C3C=C(C=C4)OC InChI=1S/C18H25NO/c1-19-10-9-18-8-4-3-5-15(18)17(19)11-13-6-7-14(20-2)12-16(13)18/h6-7,12,15,17H,3-5,8-11H2,1-2H3/t15-,17+,18+/m1/s1 MKXZASYAUGDDCJ-NJAFHUGGSA-N Organic compounds (CHEMONTID:0000000) Alkaloids and derivatives (CHEMONTID:0000279) Morphinans (CHEMONTID:0000058) NA (NA) NA (NA) NA (NA) +0404_00073 C17H19N5 12.19 CC(C)(C#N)C1=CC(=CC(=C1)CN2C=NC=N2)C(C)(C)C#N InChI=1S/C17H19N5/c1-16(2,9-18)14-5-13(8-22-12-20-11-21-22)6-15(7-14)17(3,4)10-19/h5-7,11-12H,8H2,1-4H3 YBBLVLTVTVSKRW-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Phenylpropanes (CHEMONTID:0002811) NA (NA) NA (NA) +0404_00074 C24H32O6 12.74566667 C[C@]12C[C@@H]([C@H]3[C@H]([C@@H]1C[C@@H]4[C@]2(OC(O4)(C)C)C(=O)CO)CCC5=CC(=O)C=C[C@]35C)O InChI=1S/C24H32O6/c1-21(2)29-19-10-16-15-6-5-13-9-14(26)7-8-22(13,3)20(15)17(27)11-23(16,4)24(19,30-21)18(28)12-25/h7-9,15-17,19-20,25,27H,5-6,10-12H2,1-4H3/t15-,16-,17-,19+,20+,22-,23-,24+/m0/s1 WBGKWQHBNHJJPZ-LECWWXJVSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Steroids and steroid derivatives (CHEMONTID:0000258) Hydroxysteroids (CHEMONTID:0001295) 21-hydroxysteroids (CHEMONTID:0003095) NA (NA) +0404_00075 C15H15NO2 13.03716667 CC1=C(C(=CC=C1)NC2=CC=CC=C2C(=O)O)C InChI=1S/C15H15NO2/c1-10-6-5-9-13(11(10)2)16-14-8-4-3-7-12(14)15(17)18/h3-9,16H,1-2H3,(H,17,18) HYYBABOKPJLUIN-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Benzoic acids and derivatives (CHEMONTID:0000176) Aminobenzoic acids and derivatives (CHEMONTID:0000281) Aminobenzoic acids (CHEMONTID:0002948) +0404_00076 C15H19NO 14.8215 CC(CC1=CC=CC=C1)N(C)CC2=CC=CO2 InChI=1S/C15H19NO/c1-13(11-14-7-4-3-5-8-14)16(2)12-15-9-6-10-17-15/h3-10,13H,11-12H2,1-2H3 DLGIIZAHQPTVCJ-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Phenethylamines (CHEMONTID:0000186) Amphetamines and derivatives (CHEMONTID:0000188) NA (NA) +0404_00077 C13H17N 15.07 C[C@H](CC1=CC=CC=C1)N(C)CC#C InChI=1S/C13H17N/c1-4-10-14(3)12(2)11-13-8-6-5-7-9-13/h1,5-9,12H,10-11H2,2-3H3/t12-/m1/s1 MEZLKOACVSPNER-GFCCVEGCSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Phenethylamines (CHEMONTID:0000186) Amphetamines and derivatives (CHEMONTID:0000188) NA (NA) +0404_00078 C22H28N2O 15.0815 CCC(=O)N(C1CCN(CC1)CCC2=CC=CC=C2)C3=CC=CC=C3 InChI=1S/C22H28N2O/c1-2-22(25)24(20-11-7-4-8-12-20)21-14-17-23(18-15-21)16-13-19-9-5-3-6-10-19/h3-12,21H,2,13-18H2,1H3 PJMPHNIQZUBGLI-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Piperidines (CHEMONTID:0000195) Fentanyls (CHEMONTID:0000372) NA (NA) NA (NA) +0404_00079 C24H26N2O4 15.36716667 COC1=CC=CC=C1OCCNCC(COC2=CC=CC3=C2C4=CC=CC=C4N3)O InChI=1S/C24H26N2O4/c1-28-21-10-4-5-11-22(21)29-14-13-25-15-17(27)16-30-23-12-6-9-20-24(23)18-7-2-3-8-19(18)26-20/h2-12,17,25-27H,13-16H2,1H3 OGHNVEJMJSYVRP-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Indoles and derivatives (CHEMONTID:0000211) Carbazoles (CHEMONTID:0000210) NA (NA) NA (NA) +0404_00080 C19H21N 15.61566667 CNCCC=C1C2=CC=CC=C2CCC3=CC=CC=C31 InChI=1S/C19H21N/c1-20-14-6-11-19-17-9-4-2-7-15(17)12-13-16-8-3-5-10-18(16)19/h2-5,7-11,20H,6,12-14H2,1H3 PHVGLTMQBUFIQQ-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Dibenzocycloheptenes (CHEMONTID:0000019) NA (NA) NA (NA) NA (NA) +0404_00081 C25H31NO6 15.6985 CC1=N[C@@]2([C@H](O1)C[C@@H]3[C@@]2(C[C@@H]([C@H]4[C@H]3CCC5=CC(=O)C=C[C@]45C)O)C)C(=O)COC(=O)C InChI=1S/C25H31NO6/c1-13-26-25(20(30)12-31-14(2)27)21(32-13)10-18-17-6-5-15-9-16(28)7-8-23(15,3)22(17)19(29)11-24(18,25)4/h7-9,17-19,21-22,29H,5-6,10-12H2,1-4H3/t17-,18-,19-,21+,22+,23-,24-,25+/m0/s1 FBHSPRKOSMHSIF-GRMWVWQJSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Steroids and steroid derivatives (CHEMONTID:0000258) Pregnane steroids (CHEMONTID:0003569) Gluco/mineralocorticoids, progestogins and derivatives (CHEMONTID:0001468) NA (NA) +0404_00082 C21H27NO 16.47283333 CCC(=O)C(CC(C)N(C)C)(C1=CC=CC=C1)C2=CC=CC=C2 InChI=1S/C21H27NO/c1-5-20(23)21(16-17(2)22(3)4,18-12-8-6-9-13-18)19-14-10-7-11-15-19/h6-15,17H,5,16H2,1-4H3 USSIQXCVUWKGNF-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Diphenylmethanes (CHEMONTID:0000369) NA (NA) NA (NA) +0404_00083 C25H37NO4 16.97433333 C1=CC=C(C=C1)CCCCOCCCCCCNCC(C2=CC(=C(C=C2)O)CO)O InChI=1S/C25H37NO4/c27-20-23-18-22(13-14-24(23)28)25(29)19-26-15-7-1-2-8-16-30-17-9-6-12-21-10-4-3-5-11-21/h3-5,10-11,13-14,18,25-29H,1-2,6-9,12,15-17,19-20H2 GIIZNNXWQWCKIB-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Benzyl alcohols (CHEMONTID:0000033) NA (NA) NA (NA) +0404_00084 C17H18N2O6 17.15433333 CC1=C(C(C(=C(N1)C)C(=O)OC)C2=CC=CC=C2[N+](=O)[O-])C(=O)OC InChI=1S/C17H18N2O6/c1-9-13(16(20)24-3)15(14(10(2)18-9)17(21)25-4)11-7-5-6-8-12(11)19(22)23/h5-8,15,18H,1-4H3 HYIMSNHJOBLJNT-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Pyridines and derivatives (CHEMONTID:0000089) Hydropyridines (CHEMONTID:0002224) Dihydropyridines (CHEMONTID:0000367) Dihydropyridinecarboxylic acids and derivatives (CHEMONTID:0001562) +0404_00085 C20H23N 17.1915 CN(C)CCC=C1C2=CC=CC=C2CCC3=CC=CC=C31 InChI=1S/C20H23N/c1-21(2)15-7-12-20-18-10-5-3-8-16(18)13-14-17-9-4-6-11-19(17)20/h3-6,8-12H,7,13-15H2,1-2H3 KRMDCWKBEZIMAB-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Dibenzocycloheptenes (CHEMONTID:0000019) NA (NA) NA (NA) NA (NA) +0404_00086 C13H12N2O5S 17.23566667 CS(=O)(=O)NC1=C(C=C(C=C1)[N+](=O)[O-])OC2=CC=CC=C2 InChI=1S/C13H12N2O5S/c1-21(18,19)14-12-8-7-10(15(16)17)9-13(12)20-11-5-3-2-4-6-11/h2-9,14H,1H3 HYWYRSMBCFDLJT-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Diphenylethers (CHEMONTID:0004155) NA (NA) NA (NA) +0404_00087 C21H24O2 17.4785 CC[C@]12C=CC3=C4CCC(=O)C=C4CC[C@H]3[C@@H]1CC[C@]2(C#C)O InChI=1S/C21H24O2/c1-3-20-11-9-17-16-8-6-15(22)13-14(16)5-7-18(17)19(20)10-12-21(20,23)4-2/h2,9,11,13,18-19,23H,3,5-8,10,12H2,1H3/t18-,19+,20+,21+/m1/s1 BJJXHLWLUDYTGC-ANULTFPQSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Steroids and steroid derivatives (CHEMONTID:0000258) Estrane steroids (CHEMONTID:0001466) Estrogens and derivatives (CHEMONTID:0003570) NA (NA) +0404_00088 C17H21N 17.7585 C[C@@H](CC1=CC=CC=C1)N(C)CC2=CC=CC=C2 InChI=1S/C17H21N/c1-15(13-16-9-5-3-6-10-16)18(2)14-17-11-7-4-8-12-17/h3-12,15H,13-14H2,1-2H3/t15-/m0/s1 YXKTVDFXDRQTKV-HNNXBMFYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Phenethylamines (CHEMONTID:0000186) Amphetamines and derivatives (CHEMONTID:0000188) NA (NA) +0404_00089 C15H22O3 17.89433333 CC1=CC(=C(C=C1)C)OCCCC(C)(C)C(=O)O InChI=1S/C15H22O3/c1-11-6-7-12(2)13(10-11)18-9-5-8-15(3,4)14(16)17/h6-7,10H,5,8-9H2,1-4H3,(H,16,17) HEMJJKBWTPKOJG-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Phenol ethers (CHEMONTID:0002341) NA (NA) NA (NA) NA (NA) +0404_00090 C21H28O2 18.64716667 C[C@@H]1CC2=C(CCC(=O)C2)[C@@H]3[C@@H]1[C@@H]4CC[C@]([C@]4(CC3)C)(C#C)O InChI=1S/C21H28O2/c1-4-21(23)10-8-18-19-13(2)11-14-12-15(22)5-6-16(14)17(19)7-9-20(18,21)3/h1,13,17-19,23H,5-12H2,2-3H3/t13-,17-,18+,19-,20+,21+/m1/s1 WZDGZWOAQTVYBX-XOINTXKNSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Steroids and steroid derivatives (CHEMONTID:0000258) Oxosteroids (CHEMONTID:0001194) NA (NA) NA (NA) +0404_00091 C21H28O2 18.83283333 CC[C@@]1(CC[C@@H]2[C@@]1(C=CC3=C4CCC(=O)C=C4CC[C@@H]23)CC)O InChI=1S/C21H28O2/c1-3-20-11-9-17-16-8-6-15(22)13-14(16)5-7-18(17)19(20)10-12-21(20,23)4-2/h9,11,13,18-19,23H,3-8,10,12H2,1-2H3/t18-,19+,20+,21+/m1/s1 OXHNQTSIKGHVBH-ANULTFPQSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Steroids and steroid derivatives (CHEMONTID:0000258) Estrane steroids (CHEMONTID:0001466) Estrogens and derivatives (CHEMONTID:0003570) NA (NA) +0404_00092 C21H28O4 18.9485 CCCCCC1=CC(=C2[C@@H]3C=C(CC[C@H]3C(OC2=C1)(C)C)C(=O)O)O InChI=1S/C21H28O4/c1-4-5-6-7-13-10-17(22)19-15-12-14(20(23)24)8-9-16(15)21(2,3)25-18(19)11-13/h10-12,15-16,22H,4-9H2,1-3H3,(H,23,24)/t15-,16-/m1/s1 YOVRGSHRZRJTLZ-HZPDHXFCSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Benzopyrans (CHEMONTID:0000123) 1-benzopyrans (CHEMONTID:0003410) 2,2-dimethyl-1-benzopyrans (CHEMONTID:0003522) NA (NA) +0404_00093 C25H32N2O2 19.02283333 C[C@H](CN1CCOCC1)C(C2=CC=CC=C2)(C3=CC=CC=C3)C(=O)N4CCCC4 InChI=1S/C25H32N2O2/c1-21(20-26-16-18-29-19-17-26)25(22-10-4-2-5-11-22,23-12-6-3-7-13-23)24(28)27-14-8-9-15-27/h2-7,10-13,21H,8-9,14-20H2,1H3/t21-/m1/s1 INUNXTSAACVKJS-OAQYLSRUSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Diphenylmethanes (CHEMONTID:0000369) NA (NA) NA (NA) +0404_00094 C26H29NO 21.19 CC/C(=C(\C1=CC=CC=C1)/C2=CC=C(C=C2)OCCN(C)C)/C3=CC=CC=C3 InChI=1S/C26H29NO/c1-4-25(21-11-7-5-8-12-21)26(22-13-9-6-10-14-22)23-15-17-24(18-16-23)28-20-19-27(2)3/h5-18H,4,19-20H2,1-3H3/b26-25- NKANXQFJJICGDU-QPLCGJKRSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Stilbenes (CHEMONTID:0000253) NA (NA) NA (NA) NA (NA) +0404_00095 C23H29NO3 21.25 CCC(C1=CC=CC=C1)C(=O)OCCN2CCOC(C2C)C3=CC=CC=C3 InChI=1S/C23H29NO3/c1-3-21(19-10-6-4-7-11-19)23(25)27-17-15-24-14-16-26-22(18(24)2)20-12-8-5-9-13-20/h4-13,18,21-22H,3,14-17H2,1-2H3 BAQKJENAVQLANS-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Oxazinanes (CHEMONTID:0000107) Morpholines (CHEMONTID:0000392) Phenylmorpholines (CHEMONTID:0000370) NA (NA) +0404_00096 C24H31N3O 21.29433333 CC(C)C1=C(N(N(C1=O)C2=CC=CC=C2)C)CN(C)C(C)CC3=CC=CC=C3 InChI=1S/C24H31N3O/c1-18(2)23-22(17-25(4)19(3)16-20-12-8-6-9-13-20)26(5)27(24(23)28)21-14-10-7-11-15-21/h6-15,18-19H,16-17H2,1-5H3 GNUXVOXXWGNPIV-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Azoles (CHEMONTID:0000436) Pyrazoles (CHEMONTID:0000087) Phenylpyrazoles (CHEMONTID:0002019) NA (NA) +0404_00097 C29H41NO4 22.18566667 C[C@]([C@H]1C[C@@]23CC[C@@]1([C@H]4[C@@]25CCN([C@@H]3CC6=C5C(=C(C=C6)O)O4)CC7CC7)OC)(C(C)(C)C)O InChI=1S/C29H41NO4/c1-25(2,3)26(4,32)20-15-27-10-11-29(20,33-5)24-28(27)12-13-30(16-17-6-7-17)21(27)14-18-8-9-19(31)23(34-24)22(18)28/h8-9,17,20-21,24,31-32H,6-7,10-16H2,1-5H3/t20-,21-,24-,26+,27-,28+,29-/m1/s1 RMRJXGBAOAMLHD-IHFGGWKQSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Phenanthrenes and derivatives (CHEMONTID:0000025) NA (NA) NA (NA) NA (NA) diff --git a/processed_data/0404/0404_validation_qspr_outliers.tsv b/processed_data/0404/0404_validation_qspr_outliers.tsv new file mode 100644 index 000000000..37e26f385 --- /dev/null +++ b/processed_data/0404/0404_validation_qspr_outliers.tsv @@ -0,0 +1,5 @@ +id error +0404_00037 6.60693316456035 +0404_00059 7.077239649466387 +0404_00077 5.558865157583437 +0404_00086 8.462888992078815 diff --git a/processed_data/0405/0405_descriptors_canonical_success.tsv b/processed_data/0405/0405_descriptors_canonical_success.tsv new file mode 100644 index 000000000..3c51316f0 --- /dev/null +++ b/processed_data/0405/0405_descriptors_canonical_success.tsv @@ -0,0 +1,100 @@ +id Wlambda1.unity Wlambda2.unity Wlambda3.unity Wnu1.unity Wnu2.unity Wgamma1.unity Wgamma2.unity Wgamma3.unity Weta1.unity Weta2.unity Weta3.unity WT.unity WA.unity WV.unity WK.unity WG.unity WD.unity BCUTw.1l BCUTw.1h BCUTc.1l BCUTc.1h BCUTp.1l BCUTp.1h Fsp3 XLogP MW LipinskiFailures nRotB MLogP nAtomP nAtomLC nB nBase nAtom nAromBond naAromAtom ALogP ALogp2 AMR nAcid nSmallRings nAromRings nRingBlocks nAromBlocks nRings3 nRings4 nRings5 nRings6 nRings7 nRings8 nRings9 tpsaEfficiency Zagreb WPATH WPOL WTPT.1 WTPT.2 WTPT.3 WTPT.4 WTPT.5 VAdjMat VABC TopoPSA topoShape geomShape PetitjeanNumber MDEC.11 MDEC.12 MDEC.13 MDEC.14 MDEC.22 MDEC.23 MDEC.24 MDEC.33 MDEC.34 MDEC.44 MDEO.11 MDEO.12 MDEO.22 MDEN.11 MDEN.12 MDEN.13 MDEN.22 MDEN.23 MDEN.33 khs.sLi khs.ssBe khs.ssssBe khs.ssBH khs.sssB khs.ssssB khs.sCH3 khs.dCH2 khs.ssCH2 khs.tCH khs.dsCH khs.aaCH khs.sssCH khs.ddC khs.tsC khs.dssC khs.aasC khs.aaaC khs.ssssC khs.sNH3 khs.sNH2 khs.ssNH2 khs.dNH khs.ssNH khs.aaNH khs.tN khs.sssNH khs.dsN khs.aaN khs.sssN khs.ddsN khs.aasN khs.ssssN khs.sOH khs.dO khs.ssO khs.aaO khs.sF khs.sSiH3 khs.ssSiH2 khs.sssSiH khs.ssssSi khs.sPH2 khs.ssPH khs.sssP khs.dsssP khs.sssssP khs.sSH khs.dS khs.ssS khs.aaS khs.dssS khs.ddssS khs.sCl khs.sGeH3 khs.ssGeH2 khs.sssGeH khs.ssssGe khs.sAsH2 khs.ssAsH khs.sssAs khs.sssdAs khs.sssssAs khs.sSeH khs.dSe khs.ssSe khs.aaSe khs.dssSe khs.ddssSe khs.sBr khs.sSnH3 khs.ssSnH2 khs.sssSnH khs.ssssSn khs.sI khs.sPbH3 khs.ssPbH2 khs.sssPbH khs.ssssPb Kier1 Kier2 Kier3 HybRatio fragC FMF ECCEN SP.0 SP.1 SP.2 SP.3 SP.4 SP.5 SP.6 SP.7 VP.0 VP.1 VP.2 VP.3 VP.4 VP.5 VP.6 VP.7 SPC.4 SPC.5 SPC.6 VPC.4 VPC.5 VPC.6 SC.3 SC.4 SC.5 SC.6 VC.3 VC.4 VC.5 VC.6 SCH.3 SCH.4 SCH.5 SCH.6 SCH.7 VCH.3 VCH.4 VCH.5 VCH.6 VCH.7 C1SP1 C2SP1 C1SP2 C2SP2 C3SP2 C1SP3 C2SP3 C3SP3 C4SP3 ATSp1 ATSp2 ATSp3 ATSp4 ATSp5 ATSm1 ATSm2 ATSm3 ATSm4 ATSm5 ATSc1 ATSc2 ATSc3 ATSc4 ATSc5 nHBDon nHBAcc PPSA.1 PPSA.2 PPSA.3 PNSA.1 PNSA.2 PNSA.3 DPSA.1 DPSA.2 DPSA.3 FPSA.1 FPSA.2 FPSA.3 FNSA.1 FNSA.2 FNSA.3 WPSA.1 WPSA.2 WPSA.3 WNSA.1 WNSA.2 WNSA.3 RPCG RNCG RPCS RNCS THSA TPSA RHSA RPSA bpol apol MOMI.X MOMI.Y MOMI.Z MOMI.XY MOMI.XZ MOMI.YZ MOMI.R LOBMAX LOBMIN GRAV.1 GRAV.2 GRAV.3 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20,50,62,64,94,101,124,134,140,153,154,171,207,262,272,306,308,312,338,347,358,361,370,403,423,480,481,497,508,511,526,530,556,558,599,626,627,640,662,700,727,748,778,826,833,850,864,888,909,918,919,948,959,994 +0405_00055 21,57,62,64,141,142,153,154,207,263,266,283,292,312,347,361,390,411,481,487,508,556,583,588,599,611,626,662,692,698,724,729,755,757,763,778,781,806,826,850,887,936,948,954,974,977,994 +0405_00056 20,50,62,64,94,101,108,124,134,153,154,171,186,207,262,272,283,295,306,312,332,338,345,347,361,396,423,434,480,481,497,508,511,526,530,556,588,599,626,627,640,662,700,723,727,741,755,778,781,826,833,850,864,888,897,909,919,948,994,1004 +0405_00057 15,20,26,44,60,89,94,153,159,161,207,222,229,231,243,244,261,285,330,343,379,401,414,417,453,480,489,492,499,508,530,566,605,609,613,618,623,626,655,659,670,674,677,686,690,726,727,752,758,762,769,772,793,795,802,806,818,851,873,883,936,948,949,952,964,971,983,1009,1022 +0405_00058 20,62,94,101,124,134,140,153,171,207,262,272,283,306,338,347,358,370,423,480,497,508,511,526,530,556,626,627,640,662,700,727,748,755,778,781,826,833,888,909,918,919,948,994 +0405_00059 20,62,94,101,124,134,140,153,171,207,262,272,283,306,338,347,358,370,423,480,497,508,511,526,530,556,626,627,640,662,700,727,748,755,778,781,826,833,888,909,918,919,948,994 +0405_00060 20,29,94,100,107,134,154,207,224,226,251,350,353,369,381,390,476,487,508,515,523,550,626,627,640,647,727,866,923,968 +0405_00061 20,50,60,62,64,94,101,124,134,140,153,154,171,207,262,272,283,306,312,338,347,358,361,370,423,480,481,497,508,511,526,530,556,558,599,626,627,640,662,700,727,748,755,778,781,826,833,850,864,888,909,919,948,994 +0405_00062 20,57,62,84,96,138,142,153,183,207,267,280,283,292,308,320,347,370,390,429,430,465,497,508,530,540,542,544,556,600,625,626,640,662,700,718,727,734,748,755,763,778,779,781,826,831,833,877,911,918,919,921,932,948,954,955,987,994,1019 +0405_00063 20,25,62,64,78,94,101,124,134,137,140,153,154,171,207,262,272,283,306,312,338,347,358,361,370,423,429,473,480,481,497,508,511,514,526,530,556,599,626,627,640,662,700,727,748,778,826,833,850,888,909,918,919,948,994,1019 +0405_00064 4,30,50,57,62,64,84,138,142,153,154,157,163,207,267,283,292,312,320,347,357,361,390,429,430,465,468,481,508,540,556,558,599,600,603,606,626,641,662,700,718,734,740,755,763,776,778,779,826,833,850,864,877,911,919,921,926,932,948,954,955,987,994 +0405_00065 20,50,62,64,94,101,124,134,140,153,154,163,171,207,262,272,283,306,312,338,347,358,361,370,423,480,481,497,508,511,526,530,556,558,599,626,627,640,662,700,727,748,755,778,826,833,850,864,888,909,918,919,948,994 +0405_00066 4,30,57,62,84,138,142,153,157,207,267,283,292,320,347,357,390,429,430,465,468,508,540,556,600,603,606,626,641,662,700,718,734,740,755,763,776,778,779,781,826,833,877,911,919,921,926,932,948,954,955,987,994 +0405_00067 20,31,62,68,96,134,151,153,211,242,312,345,347,391,430,487,508,544,550,727,778,805,826,855,865,879,889,948,949,968,994,1006 +0405_00068 20,50,57,62,64,84,96,101,137,138,142,153,154,183,186,207,267,280,283,292,295,308,312,320,321,347,361,370,390,396,429,430,465,481,497,508,530,540,542,544,556,588,599,600,625,626,640,700,718,727,734,741,748,763,778,779,826,831,833,850,864,877,897,911,918,919,921,932,948,954,955,987,994,1019 +0405_00069 20,50,62,64,94,101,124,134,140,153,154,171,207,262,272,283,306,312,338,347,358,361,370,423,480,481,497,508,511,526,530,556,558,599,626,627,640,662,700,727,748,755,778,781,826,833,850,864,888,909,918,919,948,994 +0405_00070 20,62,80,137,153,159,270,283,326,360,366,392,442,480,497,508,516,530,556,626,662,666,727,734,755,778,781,826,845,918,932,948,994,1007 +0405_00071 20,57,62,84,96,138,142,153,183,207,267,280,283,292,308,320,347,370,390,429,430,465,497,508,530,540,542,544,556,600,625,626,640,662,700,718,727,734,748,755,763,778,779,781,826,831,833,877,911,918,919,921,932,948,954,955,987,994,1019 +0405_00072 20,62,153,247,283,341,440,481,497,508,530,556,569,659,662,727,755,778,781,826,918,940,948,994 +0405_00073 20,50,62,64,80,137,153,154,159,270,283,312,326,360,361,366,392,442,480,481,497,508,516,530,556,558,599,626,662,666,727,734,755,778,781,826,845,850,864,918,932,948,994,1007 +0405_00074 20,50,62,64,96,101,137,153,154,183,186,207,283,292,295,308,312,326,347,361,370,390,396,474,481,497,508,530,542,544,556,576,588,599,625,626,636,640,662,727,741,748,778,779,807,826,845,850,864,897,918,948,994,1019 +0405_00075 20,50,64,94,153,154,186,295,312,321,361,391,396,480,481,497,508,522,530,556,586,588,599,611,626,662,715,727,741,752,778,803,804,850,864,897,918,948,976,994 +0405_00076 4,15,20,26,27,41,75,89,94,134,144,153,207,222,237,238,255,259,274,276,285,333,416,422,429,432,435,473,478,499,508,513,517,534,564,570,603,617,626,656,668,681,727,730,772,778,779,802,838,855,901,927,943,948,959,965,968,975,1022 +0405_00077 20,62,94,101,124,134,140,153,171,207,262,272,283,306,338,347,358,370,423,480,497,508,511,526,530,556,626,627,640,662,700,727,748,755,778,781,826,833,888,909,918,919,948,994 +0405_00078 20,50,62,64,94,153,154,163,283,312,361,391,480,481,497,508,530,556,558,599,626,662,727,752,755,778,803,826,850,864,918,948,976,994 +0405_00079 20,50,62,64,153,154,247,283,312,341,361,440,481,497,508,530,556,558,569,599,659,662,727,755,778,781,826,850,864,918,940,948,994 +0405_00080 20,50,64,94,153,186,312,321,332,382,396,480,508,522,530,586,588,611,626,641,715,723,727,741,752,804,850,897,948,994 +0405_00081 20,50,51,62,64,94,101,137,153,154,172,186,283,295,312,321,391,396,441,480,481,508,530,588,626,727,741,752,778,826,850,864,897,948,976,994 +0405_00082 20,64,111,153,173,234,243,269,280,361,417,419,466,508,524,530,537,625,663,698,727,756,757,762,847,850,896,948,1014 +0405_00083 20,62,94,101,124,134,140,153,171,207,262,272,283,306,338,347,358,370,423,480,497,508,511,526,530,556,626,627,640,662,700,727,748,755,778,781,826,833,888,909,918,919,948,994 +0405_00084 20,50,51,64,94,153,172,186,295,312,321,391,396,441,480,481,508,522,530,586,588,611,626,715,727,741,752,778,804,850,897,948,976,994 +0405_00085 20,50,62,64,94,101,137,153,154,186,283,295,312,321,361,391,396,480,481,497,508,530,556,588,599,626,727,741,752,778,803,826,850,864,897,918,948,976,994 +0405_00086 20,62,94,153,283,391,480,497,508,530,556,626,662,727,752,755,778,781,803,826,918,948,976,994 +0405_00087 20,62,153,247,283,341,440,481,497,508,530,556,569,659,662,727,755,778,781,826,918,940,948,994 +0405_00088 20,50,62,64,153,154,247,283,312,341,361,440,481,497,508,530,556,558,569,599,659,662,727,755,778,781,826,850,864,918,940,948,994 +0405_00089 20,50,62,64,94,153,154,163,283,312,361,391,480,481,497,508,530,556,558,599,626,662,727,752,755,778,803,826,850,864,918,948,976,994 +0405_00090 20,62,94,101,124,134,140,153,171,207,262,272,283,306,338,347,358,370,423,480,497,508,511,526,530,556,626,627,640,662,700,727,748,755,778,781,826,833,888,909,918,919,948,994 +0405_00091 20,50,62,64,94,101,124,134,140,153,154,171,207,262,272,283,306,312,338,347,358,361,370,423,480,481,497,508,511,526,530,556,558,599,626,627,640,662,700,727,748,755,778,781,826,833,850,864,888,909,918,919,948,994 +0405_00092 13,15,18,25,26,49,60,79,89,101,119,124,134,151,153,169,182,184,188,193,207,214,219,222,231,245,258,285,288,327,340,343,351,400,470,492,494,499,508,513,515,540,547,575,586,618,626,690,696,726,727,729,752,772,778,793,795,802,806,814,818,823,874,883,904,936,944,948,961,968,992 +0405_00093 20,62,94,101,124,134,140,153,171,207,262,272,283,306,338,347,358,370,423,480,497,508,511,526,530,556,626,627,640,662,700,727,748,755,778,781,826,833,888,909,918,919,948,994 +0405_00094 20,50,62,64,94,153,154,283,312,361,391,480,481,497,508,530,556,558,599,626,662,727,752,755,778,781,803,826,850,864,918,948,976,994 +0405_00095 20,48,50,57,62,64,84,101,124,137,138,140,153,154,167,171,186,207,267,283,292,295,306,308,312,320,321,347,358,361,370,396,429,430,481,497,508,530,540,542,544,556,565,588,599,600,625,640,648,662,663,698,700,718,727,734,741,746,747,748,755,763,778,781,826,833,850,857,864,877,897,911,918,919,921,932,948,954,994,1019 +0405_00096 20,31,49,68,96,134,151,153,157,207,211,225,231,242,312,347,391,430,480,487,508,544,550,556,662,674,727,778,802,855,860,879,889,904,948,949,968,992,1002,1006 +0405_00097 4,20,31,62,68,96,134,151,153,157,211,242,283,312,347,391,430,487,508,544,550,556,662,674,727,755,778,781,826,855,860,879,889,948,949,968,994,1006 +0405_00098 7,13,15,21,25,26,49,60,88,89,99,117,134,148,153,207,214,219,222,231,236,245,255,285,288,308,315,327,331,343,351,357,399,470,492,494,499,508,513,515,547,566,567,586,603,618,698,726,727,742,772,778,782,795,802,806,816,877,883,884,898,904,944,948,949,961,968,992,1022 +0405_00099 20,48,50,51,57,62,64,84,124,138,153,154,167,171,172,186,207,267,283,292,295,306,308,312,320,321,347,358,361,370,384,396,429,430,481,497,508,522,530,540,544,556,565,586,588,599,600,611,613,625,640,648,662,663,698,700,715,718,726,727,734,741,746,747,755,763,778,781,804,826,833,850,857,864,877,897,911,919,921,932,948,954,994,1019 diff --git a/processed_data/0405/0405_fingerprints_ecfp6_isomeric_success.tsv b/processed_data/0405/0405_fingerprints_ecfp6_isomeric_success.tsv new file mode 100644 index 000000000..2a9ec4d14 --- /dev/null +++ b/processed_data/0405/0405_fingerprints_ecfp6_isomeric_success.tsv @@ -0,0 +1,100 @@ +id bits.on +0405_00001 153,326,626,666,700,718,833,916,919,932,948 +0405_00002 20,138,153,207,266,387,390,434,508,511,526,575,615,626,627,682,700,707,725,727,779,833,919,932,948 +0405_00003 15,153,177,207,256,278,323,325,326,390,436,508,538,576,626,653,701,721,729,753,850,921 +0405_00004 20,62,94,107,118,141,153,185,207,225,231,250,283,293,411,441,481,508,556,626,635,679,727,755,778,826,948,994 +0405_00005 15,20,32,33,89,94,108,233,237,276,404,427,473,508,559,566,626,645,662,677,710,727,772,976 +0405_00006 15,20,32,79,89,94,199,233,237,411,438,508,626,662,677,727,772,924 +0405_00007 4,35,50,63,67,85,89,94,127,132,134,137,139,145,153,159,175,197,209,212,304,311,316,319,326,351,352,387,390,401,405,422,442,461,524,576,626,631,675,686,710,719,743,772,783,801,804,814,924,936,948,968,974,982 +0405_00008 29,50,77,134,142,153,293,354,356,372,383,465,479,481,515,522,541,550,615,626,640,654,662,676,762,778,786,797,812,813,833,849,893,896,913,940,947,968,974 +0405_00009 20,94,107,141,153,188,207,231,343,363,418,481,508,559,626,665,702,727,836,881,915,948,992,1015 +0405_00010 134,154,245,308,317,405,422,479,508,509,512,517,582,662,743,755,787,834,866,948,968,984,1013 +0405_00011 36,72,134,278,349,508,550,620,626,640,662,676,712,733,825,850,897,947,964,968 +0405_00012 19,20,40,94,107,134,141,153,207,270,281,481,482,508,528,550,558,620,626,640,676,727,733,747,776,789,819,947,968,970,989 +0405_00013 15,233,237,404,662,1009 +0405_00014 15,20,32,39,49,56,61,79,89,94,107,150,153,155,207,233,237,255,320,347,411,508,516,518,527,536,594,615,626,655,662,687,727,739,772,802,924,948 +0405_00015 7,20,37,48,89,94,134,136,149,195,204,220,227,247,260,278,300,317,320,347,461,464,493,508,516,530,533,550,557,562,626,659,677,719,727,762,777,779,785,799,812,865,873,876,927,936,948,960,968,974 +0405_00016 20,31,62,68,94,96,102,107,116,134,141,153,169,207,211,228,265,315,347,387,442,481,487,508,511,550,563,587,626,699,727,776,789,859,887,968,1001 +0405_00017 20,153,326,358,508,626,727,898,1018 +0405_00018 15,134,175,245,257,298,347,461,465,481,497,508,524,575,823,1008,1012 +0405_00019 20,94,96,134,141,145,177,188,304,421,469,487,491,508,510,550,551,626,720,727,741,825,829,850,911,968,1010 +0405_00020 19,20,62,94,96,107,134,141,145,153,207,230,270,421,449,481,482,487,508,528,550,558,588,626,727,747,776,789,968,989 +0405_00021 20,94,118,144,145,153,207,270,313,326,360,390,423,467,480,482,502,508,516,530,535,541,554,626,669,681,688,727,752,763,857,888,917,948,977 +0405_00022 20,134,136,278,317,451,464,508,516,530,550,620,626,640,659,676,681,727,733,762,777,785,947,948,960,968 +0405_00023 20,45,51,53,134,153,181,206,207,227,235,260,265,270,278,281,288,292,341,347,390,392,429,440,446,481,508,516,522,550,589,626,649,702,727,728,779,790,800,802,812,820,874,943,948,968,1019 +0405_00024 41,88,100,132,134,146,236,240,245,262,319,376,405,422,506,508,524,576,585,603,630,638,662,679,686,715,723,763,778,806,808,948,968,969,982 +0405_00025 20,62,94,101,124,134,153,171,182,207,225,262,272,306,338,347,423,480,497,508,511,526,530,626,627,640,700,727,747,833,888,909,915,919,948,994 +0405_00026 19,20,58,64,94,96,107,134,141,153,207,214,269,272,372,383,389,407,479,481,487,503,508,550,603,615,626,654,662,714,727,762,776,778,786,789,797,812,893,896,968,989 +0405_00027 9,12,40,45,81,116,132,134,272,307,316,335,385,393,405,485,487,505,524,550,552,573,576,585,657,686,725,845,865,948,968,977,987 +0405_00028 24,56,63,65,96,134,183,220,302,348,362,393,405,487,494,515,536,550,577,580,658,682,686,689,731,736,760,765,935,948,968,1012 +0405_00029 2,20,39,49,56,59,61,87,138,153,207,231,233,249,296,297,340,366,387,419,422,438,508,516,527,530,586,674,727,739,757,771,802,829,915,929,948 +0405_00030 29,84,134,189,201,372,390,427,452,479,515,522,539,550,566,626,640,662,676,678,705,797,849,927,947,968 +0405_00031 20,56,62,94,96,107,113,134,145,153,207,231,244,270,341,348,366,421,425,440,465,481,487,508,516,522,530,550,588,626,655,702,727,739,807,829,833,887,893,896,901,930,940,968 +0405_00032 20,62,94,101,111,124,134,153,171,207,262,272,306,338,347,358,370,423,434,480,497,508,511,526,530,626,627,640,700,727,778,826,833,868,888,909,919,948,994 +0405_00033 15,36,105,119,131,134,153,207,211,219,220,240,245,253,262,323,324,326,367,390,394,399,400,403,405,411,423,467,489,506,508,515,522,524,532,538,576,582,585,596,607,615,616,626,647,658,662,668,691,701,710,746,771,775,841,919,934,948,968,1003,1006,1018,1024 +0405_00034 13,15,20,47,62,88,89,94,96,103,134,141,145,153,175,190,207,230,237,270,307,367,371,397,415,421,427,449,457,481,487,508,523,524,528,540,550,558,588,626,645,677,727,772,776,814,940,968,989 +0405_00035 1,20,31,68,94,96,134,166,181,211,217,283,353,456,487,508,550,626,640,675,727,928,968 +0405_00036 20,35,64,94,96,107,134,153,155,196,205,207,272,372,383,389,390,407,479,487,503,508,531,550,582,603,626,654,662,714,727,762,778,786,797,812,893,896,968,985,989 +0405_00037 3,20,64,96,129,134,145,153,295,298,344,350,365,369,390,405,410,421,481,487,506,508,515,516,548,550,555,575,589,596,615,635,662,669,677,727,754,797,887,889,897,898,927,953,968,1011,1017 +0405_00038 20,56,62,94,96,107,133,134,141,145,153,207,230,270,276,301,314,421,449,481,487,508,516,528,550,558,588,626,655,727,731,739,776,820,857,907,917,950,968,989,992,1002 +0405_00039 20,37,50,62,64,94,101,108,124,134,153,171,207,262,272,306,312,332,338,345,347,423,434,474,480,497,508,511,526,530,626,627,632,640,700,727,785,833,850,888,909,919,937,948,994,1004 +0405_00040 20,94,96,99,134,153,158,272,372,383,389,457,479,480,487,503,508,522,530,550,603,626,654,662,714,727,752,762,777,778,786,797,812,813,881,893,896,940,968 +0405_00041 20,50,62,64,94,101,108,124,134,153,171,207,262,272,306,308,312,332,338,345,347,403,423,434,474,480,481,497,508,511,526,530,558,626,627,640,700,727,778,826,833,850,888,909,919,948,959,994,1004 +0405_00042 17,20,26,51,65,94,134,153,158,178,220,226,245,260,306,340,405,429,456,508,524,541,550,554,611,613,626,628,648,654,689,726,727,731,776,781,783,827,863,938,946,948,968,972,994,1020 +0405_00043 15,20,25,26,36,61,72,85,89,102,129,134,139,141,148,153,205,211,222,233,245,255,305,315,326,350,351,357,358,399,408,413,469,499,508,513,517,523,527,566,603,610,626,640,681,704,727,730,755,766,768,772,774,790,801,819,822,836,852,855,862,898,926,936,948,968,1009,1019,1022 +0405_00044 20,50,64,94,101,108,124,134,153,171,186,207,262,272,306,312,332,338,345,347,396,423,434,480,497,508,511,522,526,530,586,588,611,626,627,640,700,715,723,727,741,804,833,850,888,897,909,919,948,994,1004 +0405_00045 20,62,94,101,124,134,140,153,171,207,262,272,283,306,338,347,358,370,423,480,497,508,511,526,530,556,626,627,640,662,700,727,748,755,778,781,826,833,888,909,918,919,948,994 +0405_00046 20,50,62,64,94,101,108,124,134,137,153,154,171,207,262,272,283,306,312,332,338,345,347,423,434,474,480,481,497,508,511,526,530,558,626,627,640,700,727,778,826,833,850,864,888,909,919,948,994,1004 +0405_00047 4,11,14,15,20,26,60,71,76,85,87,89,94,128,153,159,161,163,207,215,222,223,231,237,270,278,285,290,316,366,427,439,455,480,486,491,499,501,503,508,516,517,524,530,580,584,591,594,608,614,626,690,697,719,723,727,758,759,772,793,801,802,809,818,838,860,871,909,918,927,936,948,964,976,1012 +0405_00048 20,28,39,58,65,66,73,77,82,94,126,129,134,153,154,180,191,207,220,223,236,245,248,266,293,299,332,356,357,367,391,405,418,457,468,480,490,494,495,506,508,525,530,541,567,571,579,582,592,614,615,620,626,627,662,687,689,727,752,756,772,783,786,802,840,841,850,853,885,911,918,941,942,946,947,948,949,963,997 +0405_00049 20,50,51,62,64,94,101,124,134,153,154,163,171,172,207,262,272,283,306,312,338,347,358,361,370,384,423,480,481,497,508,511,526,530,556,558,626,627,640,700,726,727,755,778,826,833,850,864,888,909,919,948,994 +0405_00050 4,5,15,20,26,49,60,76,85,87,89,94,108,118,128,153,159,163,207,222,228,231,252,270,278,281,285,290,316,326,340,351,352,366,401,402,408,424,437,439,480,482,499,501,508,516,524,530,566,584,609,626,657,690,713,727,753,759,772,777,802,818,851,860,871,879,927,936,948,964,969,976,987,999,1003,1009,1015,1022 +0405_00051 20,50,62,64,94,101,124,134,140,153,154,171,207,262,272,306,308,312,338,347,358,361,370,403,423,480,481,497,508,511,526,530,556,558,599,626,627,640,700,727,748,778,826,833,850,864,888,909,918,919,948,959,994 +0405_00052 20,25,60,62,64,78,94,101,124,134,140,153,154,171,207,262,272,306,308,312,334,338,347,358,361,370,403,423,429,473,480,481,497,508,511,514,526,530,556,626,627,640,700,727,748,778,826,833,850,888,909,919,948,994,1019 +0405_00053 34,62,141,153,207,225,231,283,285,313,326,387,390,394,399,481,556,576,626,662,674,679,701,755,778,781,826,877,948,994 +0405_00054 20,50,62,64,94,101,124,134,140,153,154,171,207,262,272,306,308,312,338,347,358,361,370,403,423,480,481,497,508,511,526,530,556,558,599,626,627,640,662,700,727,748,778,826,833,850,864,888,909,918,919,948,959,994 +0405_00055 44,57,62,64,141,151,153,154,207,266,283,292,312,320,347,361,390,399,411,438,481,508,530,556,588,599,626,650,662,673,692,724,729,755,757,763,778,781,826,850,943,948,954,955,986,994 +0405_00056 20,50,62,64,94,101,108,124,134,153,154,171,186,207,262,272,283,295,306,312,332,338,345,347,361,396,423,434,480,481,497,508,511,526,530,556,588,599,626,627,640,662,700,723,727,741,755,778,781,826,833,850,864,888,897,909,919,948,994,1004 +0405_00057 5,15,20,26,49,60,76,85,87,89,94,108,118,153,163,182,207,222,228,231,252,261,281,285,290,316,326,340,351,352,401,402,408,424,437,480,482,499,508,530,566,609,626,657,690,710,713,727,752,753,759,772,777,802,818,851,860,879,936,948,964,969,976,987,999,1003,1009,1015,1022 +0405_00058 20,62,94,101,124,134,140,153,171,207,262,272,283,306,338,347,358,370,423,480,497,508,511,526,530,556,626,627,640,662,700,727,748,755,778,781,826,833,888,909,918,919,948,994 +0405_00059 20,62,94,101,124,134,140,153,171,207,262,272,283,306,338,347,358,370,423,480,497,508,511,526,530,556,626,627,640,662,700,727,748,755,778,781,826,833,888,909,918,919,948,994 +0405_00060 20,29,94,100,107,134,154,207,224,226,251,350,353,369,381,390,476,487,508,515,523,550,626,627,640,647,727,866,923,968 +0405_00061 20,50,60,62,64,94,101,124,134,140,153,154,171,207,262,272,283,306,312,338,347,358,361,370,423,480,481,497,508,511,526,530,556,558,599,626,627,640,662,700,727,748,755,778,781,826,833,850,864,888,909,919,948,994 +0405_00062 2,20,57,62,84,96,138,142,153,183,207,267,283,292,308,320,347,370,390,429,430,465,497,508,530,540,542,544,556,600,625,626,640,662,700,718,727,734,748,755,763,778,779,781,826,831,833,877,911,918,919,921,932,948,954,955,987,994,1019 +0405_00063 20,25,62,64,78,94,101,124,134,137,140,153,154,171,207,262,272,283,306,312,338,347,358,361,370,423,429,473,480,481,497,508,511,514,526,530,556,599,626,627,640,662,700,727,748,778,826,833,850,888,909,918,919,948,994,1019 +0405_00064 4,30,50,57,62,64,84,138,142,153,154,157,163,207,267,283,292,312,320,347,357,361,390,418,429,430,465,468,481,508,540,556,558,599,600,603,606,626,641,662,700,718,734,755,763,776,778,779,826,833,850,864,877,911,919,921,926,932,948,954,955,987,994 +0405_00065 20,50,62,64,94,101,124,134,140,153,154,163,171,207,262,272,283,306,312,338,347,358,361,370,423,480,481,497,508,511,526,530,556,558,599,626,627,640,662,700,727,748,755,778,826,833,850,864,888,909,918,919,948,994 +0405_00066 4,30,57,62,84,138,142,153,157,207,267,283,292,320,347,357,390,418,429,430,465,468,508,540,556,600,603,606,626,641,662,700,718,734,755,763,776,778,779,781,826,833,877,911,919,921,926,932,948,954,955,987,994 +0405_00067 20,31,62,68,96,134,151,153,211,242,312,345,347,391,430,487,508,544,550,727,778,805,826,855,865,879,889,948,949,968,994,1006 +0405_00068 20,50,57,62,64,84,96,101,137,138,142,153,154,183,186,207,267,283,292,295,308,312,320,321,347,361,370,390,396,429,430,444,465,481,497,508,530,540,542,544,556,588,599,600,625,626,640,700,718,727,734,741,748,763,778,779,826,831,833,850,864,877,897,911,918,919,921,932,948,954,955,987,994,1019 +0405_00069 20,50,62,64,94,101,124,134,140,153,154,171,207,262,272,283,306,312,338,347,358,361,370,423,480,481,497,508,511,526,530,556,558,599,626,627,640,662,700,727,748,755,778,781,826,833,850,864,888,909,918,919,948,994 +0405_00070 20,62,80,137,153,159,270,283,326,360,366,392,442,480,497,508,516,530,556,626,662,666,727,734,755,778,781,826,845,918,932,948,994,1007 +0405_00071 20,57,62,84,96,138,142,153,183,207,267,280,283,292,308,320,347,370,390,429,430,465,497,508,530,540,542,544,556,600,625,626,640,662,700,718,727,734,748,755,763,778,779,781,826,831,833,877,911,918,919,921,932,948,954,955,987,994,1019 +0405_00072 20,62,153,247,283,341,440,481,497,508,530,556,569,659,662,727,755,778,781,826,918,940,948,994 +0405_00073 20,50,62,64,80,137,153,154,159,270,283,312,326,360,361,366,392,442,480,481,497,508,516,530,556,558,599,626,662,666,727,734,755,778,781,826,845,850,864,918,932,948,994,1007 +0405_00074 20,50,62,64,96,101,137,153,154,183,186,207,283,292,295,308,312,326,347,361,370,390,396,474,481,497,508,530,542,544,556,576,588,599,625,626,636,640,662,727,741,748,778,779,807,826,845,850,864,897,918,948,994,1019 +0405_00075 20,50,64,94,153,154,186,295,312,321,361,391,396,480,481,497,508,522,530,556,586,588,599,611,626,662,715,727,741,752,778,803,804,850,864,897,918,948,976,994 +0405_00076 4,15,20,26,27,41,75,89,94,111,134,189,207,222,233,237,259,266,274,285,346,366,407,419,435,454,473,478,499,506,508,513,519,548,565,570,617,626,656,685,703,727,728,730,732,743,763,772,778,779,802,838,919,927,947,948,968,1022 +0405_00077 20,62,94,101,124,134,140,153,171,207,262,272,283,306,338,347,358,370,423,480,497,508,511,526,530,556,626,627,640,662,700,727,748,755,778,781,826,833,888,909,918,919,948,994 +0405_00078 20,50,62,64,94,153,154,163,283,312,361,391,480,481,497,508,530,556,558,599,626,662,727,752,755,778,803,826,850,864,918,948,976,994 +0405_00079 20,50,62,64,153,154,247,283,312,341,361,440,481,497,508,530,556,558,569,599,659,662,727,755,778,781,826,850,864,918,940,948,994 +0405_00080 20,50,64,94,153,186,312,321,332,382,396,480,508,522,530,586,588,611,626,641,715,723,727,741,752,804,850,897,948,994 +0405_00081 20,50,51,62,64,94,101,137,153,154,172,186,283,295,312,321,391,396,441,480,481,508,530,588,626,727,741,752,778,826,850,864,897,948,976,994 +0405_00082 20,64,111,153,173,234,243,269,280,361,417,419,466,508,524,530,537,625,663,698,727,756,757,762,847,850,896,948,1014 +0405_00083 20,62,94,101,124,134,140,153,171,207,262,272,283,306,338,347,358,370,423,480,497,508,511,526,530,556,626,627,640,662,700,727,748,755,778,781,826,833,888,909,918,919,948,994 +0405_00084 20,50,51,64,94,153,172,186,295,312,321,391,396,441,480,481,508,522,530,586,588,611,626,715,727,741,752,778,804,850,897,948,976,994 +0405_00085 20,50,62,64,94,101,137,153,154,186,283,295,312,321,361,391,396,480,481,497,508,530,556,588,599,626,727,741,752,778,803,826,850,864,897,918,948,976,994 +0405_00086 20,62,94,153,283,391,480,497,508,530,556,626,662,727,752,755,778,781,803,826,918,948,976,994 +0405_00087 20,62,153,247,283,341,440,481,497,508,530,556,569,659,662,727,755,778,781,826,918,940,948,994 +0405_00088 20,50,62,64,153,154,247,283,312,341,361,440,481,497,508,530,556,558,569,599,659,662,727,755,778,781,826,850,864,918,940,948,994 +0405_00089 20,50,62,64,94,153,154,163,283,312,361,391,480,481,497,508,530,556,558,599,626,662,727,752,755,778,803,826,850,864,918,948,976,994 +0405_00090 20,62,94,101,124,134,140,153,171,207,262,272,283,306,338,347,358,370,423,480,497,508,511,526,530,556,626,627,640,662,700,727,748,755,778,781,826,833,888,909,918,919,948,994 +0405_00091 20,50,62,64,94,101,124,134,140,153,154,171,207,262,272,283,306,312,338,347,358,361,370,423,480,481,497,508,511,526,530,556,558,599,626,627,640,662,700,727,748,755,778,781,826,833,850,864,888,909,918,919,948,994 +0405_00092 13,15,25,26,42,49,60,76,85,87,89,119,134,153,169,207,215,222,223,231,237,245,285,295,312,318,351,356,357,377,415,499,503,508,513,515,540,573,583,594,626,660,663,680,690,755,759,760,772,778,801,802,814,818,841,860,890,904,909,928,936,948,956,964,968,976,992,998 +0405_00093 20,62,94,101,124,134,140,153,171,207,262,272,283,306,338,347,358,370,423,480,497,508,511,526,530,556,626,627,640,662,700,727,748,755,778,781,826,833,888,909,918,919,948,994 +0405_00094 20,50,62,64,94,153,154,283,312,361,391,480,481,497,508,530,556,558,599,626,662,727,752,755,778,781,803,826,850,864,918,948,976,994 +0405_00095 20,48,50,57,62,64,84,101,124,137,138,140,153,154,167,171,186,207,267,283,292,295,306,308,312,320,321,347,358,361,370,396,429,430,481,497,508,530,540,542,544,556,565,588,599,600,625,640,648,662,685,698,700,718,727,734,741,746,747,748,755,763,778,781,826,833,850,857,864,877,897,911,918,919,921,932,948,954,994,1019 +0405_00096 20,31,49,68,96,134,151,153,157,207,211,225,231,242,312,347,391,430,480,487,508,544,550,556,662,674,727,778,802,855,860,879,889,904,948,949,968,992,1002,1006 +0405_00097 4,20,31,62,68,96,134,151,153,157,211,242,283,312,347,391,430,487,508,544,550,556,662,674,727,755,778,781,826,855,860,879,889,948,949,968,994,1006 +0405_00098 13,15,25,26,49,60,72,76,85,87,89,134,141,148,153,205,207,215,222,223,231,245,255,285,291,311,312,315,351,356,357,399,452,477,499,503,508,513,515,566,594,595,603,613,755,759,768,772,778,801,802,836,849,860,875,890,904,909,944,948,964,968,969,976,992,1019,1022 +0405_00099 20,48,50,51,57,62,64,84,124,138,153,154,167,171,172,186,207,267,283,292,295,306,308,312,320,321,347,358,361,370,384,396,429,430,481,497,508,522,530,540,544,556,565,586,588,599,600,611,613,625,640,648,662,685,698,700,715,718,726,727,734,741,746,747,755,763,778,781,804,826,833,850,857,864,877,897,911,919,921,932,948,954,994,1019 diff --git a/processed_data/0405/0405_fingerprints_maccs_canonical_success.tsv b/processed_data/0405/0405_fingerprints_maccs_canonical_success.tsv new file mode 100644 index 000000000..ed4eb46fa --- /dev/null +++ b/processed_data/0405/0405_fingerprints_maccs_canonical_success.tsv @@ -0,0 +1,100 @@ +id bits.on +0405_00001 30,49,74,82,85,86,93,95,100,104,109,111,112,115,116,122,132,138,139,141,147,148,149,153,155,157,158,160,161,164 +0405_00002 30,49,74,85,86,89,93,95,100,104,108,112,115,122,123,132,139,141,146,148,149,152,153,154,155,157,158,159,160,161,164 +0405_00003 53,54,72,82,89,90,91,104,109,128,131,132,139,140,146,152,153,154,155,157,159,164 +0405_00004 54,84,90,91,95,104,108,111,114,115,116,118,123,128,129,131,139,147,151,154,155,156,157,158,159,160,161,164 +0405_00005 54,82,90,91,95,98,100,104,111,118,121,123,129,131,137,139,147,151,153,154,156,157,158,159,161,163,164,165 +0405_00006 54,82,83,90,91,95,96,100,104,111,118,121,123,131,137,139,147,151,153,154,156,157,158,159,161,164,165 +0405_00007 38,53,54,57,62,65,72,75,77,78,79,80,82,83,85,89,90,91,92,93,95,96,97,98,105,109,110,117,119,120,121,122,127,131,132,133,135,137,139,140,142,143,144,146,148,150,151,152,153,155,156,157,158,159,160,161,162,163,164,165 +0405_00008 65,82,83,84,90,91,96,100,104,105,111,113,121,127,131,137,139,142,143,147,151,152,153,155,156,157,158,161,162,163,164,165 +0405_00009 54,84,86,88,90,91,93,95,104,111,115,116,123,131,139,147,151,153,154,155,156,157,158,159,160,161,164 +0405_00010 38,54,65,77,79,80,83,92,95,96,97,98,105,110,113,117,120,121,127,131,137,142,143,151,154,156,161,162,163,164,165 +0405_00011 113,127,139,143,152,154,157,159,162,163,164,165 +0405_00012 54,84,90,95,104,111,113,123,127,131,139,143,146,151,152,154,155,156,157,158,159,161,162,163,164,165 +0405_00013 82,83,86,90,96,100,104,111,118,121,137,138,147,151,153,158,161,165 +0405_00014 54,74,79,82,83,90,91,92,95,96,100,104,110,111,115,117,118,121,123,131,136,137,139,142,146,147,149,151,153,154,155,156,157,158,159,160,161,164,165 +0405_00015 53,54,57,72,89,92,98,110,113,117,123,126,127,131,133,135,136,137,139,140,143,145,146,150,151,152,154,156,157,158,159,160,161,162,163,164,165 +0405_00016 54,84,90,91,95,97,104,111,123,131,132,133,135,136,139,142,144,146,150,151,152,154,155,156,157,158,159,161,162,163,164,165 +0405_00017 53,72,82,89,90,109,131,132,138,139,146,152,153,154,155,157,159,164 +0405_00018 23,52,57,69,75,83,84,90,91,94,95,96,97,100,104,106,109,110,111,117,120,121,122,123,124,127,132,133,137,138,142,143,147,148,150,151,153,154,156,157,158,159,161,164,165 +0405_00019 99,123,139,154,157,159,162,163,164,165 +0405_00020 54,84,90,95,104,111,123,131,139,151,154,155,156,157,158,159,161,162,163,164,165 +0405_00021 53,54,66,72,74,82,89,90,91,92,95,97,100,104,109,110,111,112,115,117,123,131,132,136,138,139,140,146,147,149,151,152,153,154,155,156,157,158,159,160,161,164 +0405_00022 92,110,113,117,127,131,133,135,139,143,151,152,154,156,157,158,159,160,161,162,163,164,165 +0405_00023 54,72,74,82,84,90,92,95,97,100,104,109,110,111,113,116,117,126,127,131,132,138,139,142,143,146,149,151,152,153,154,155,156,157,158,159,160,161,162,163,164,165 +0405_00024 37,38,65,75,77,79,80,83,85,89,92,93,95,96,97,98,105,106,110,113,117,120,121,122,127,136,137,142,143,144,148,149,150,151,154,156,158,159,160,161,162,163,164,165 +0405_00025 30,49,74,85,86,89,91,93,95,100,104,108,112,114,115,122,123,126,128,132,136,139,140,141,146,147,148,149,152,153,154,155,157,158,159,160,161,164 +0405_00026 54,65,83,84,90,91,95,96,104,105,111,121,123,131,137,139,142,151,154,155,156,157,158,159,161,162,163,164,165 +0405_00027 62,65,75,80,83,85,93,96,98,120,121,122,137,142,144,148,150,156,158,160,161,162,163,165 +0405_00028 65,98,105,121,125,137,145,156,160,161,162,163,165 +0405_00029 49,74,90,92,95,104,110,111,115,117,123,128,131,132,136,140,142,146,147,149,151,154,155,156,157,158,159,160,161,164 +0405_00030 65,83,96,105,113,121,127,131,137,139,143,151,152,156,157,161,162,163,164,165 +0405_00031 54,84,90,91,92,95,104,110,111,117,123,128,131,132,136,139,140,142,146,147,151,154,155,156,157,158,159,161,162,163,164,165 +0405_00032 30,49,74,85,86,89,91,93,95,100,104,108,112,114,115,116,118,122,123,126,128,132,136,139,140,141,146,147,148,149,152,153,154,155,157,158,159,160,161,164 +0405_00033 37,38,53,54,65,72,75,77,79,80,82,85,89,90,91,92,95,97,98,100,104,105,106,109,110,113,117,120,121,122,127,128,131,132,136,137,138,139,140,142,143,144,145,146,148,149,150,151,152,153,154,155,156,157,158,159,160,161,162,163,164,165 +0405_00034 75,79,83,84,85,90,91,92,95,96,100,104,110,111,117,118,121,122,123,128,131,136,137,139,142,146,147,148,150,151,153,154,155,156,157,158,159,161,162,163,164,165 +0405_00035 53,89,113,123,127,131,139,143,144,146,150,152,154,157,159,162,163,164,165 +0405_00036 54,65,72,83,90,91,96,104,105,121,123,131,132,137,139,146,151,152,154,155,156,157,159,161,162,163,164,165 +0405_00037 25,43,65,77,79,83,84,96,105,106,120,121,125,131,133,135,137,142,145,151,152,154,156,158,161,162,163,164,165 +0405_00038 54,79,84,90,92,95,104,110,111,117,123,125,131,136,139,142,145,146,151,154,155,156,157,158,159,161,162,163,164,165 +0405_00039 30,49,74,85,86,89,91,93,95,99,100,104,108,112,114,115,118,122,123,126,128,129,132,136,139,140,141,146,147,148,149,152,153,154,155,157,158,159,160,161,164 +0405_00040 65,83,90,91,96,104,105,121,123,131,132,137,139,147,151,154,155,156,157,159,161,162,163,164,165 +0405_00041 30,49,74,85,86,89,91,93,95,99,100,104,108,112,114,115,116,118,122,123,126,128,129,132,136,139,140,141,146,147,148,149,152,153,154,155,157,158,159,160,161,164 +0405_00042 38,65,75,77,85,89,97,98,100,105,113,114,120,121,122,123,125,127,136,137,139,142,143,144,145,146,148,149,150,152,153,154,155,156,157,158,159,160,161,162,163,164,165 +0405_00043 26,50,53,66,72,76,82,89,90,91,96,99,104,105,108,109,112,115,116,118,127,128,129,131,132,136,139,140,143,145,146,147,149,150,152,153,154,155,157,159,160,163,164,165 +0405_00044 30,49,74,85,86,89,91,93,95,99,100,104,108,112,114,115,122,123,126,128,129,132,136,139,140,141,146,147,148,149,152,153,154,155,157,158,159,160,161,164 +0405_00045 30,49,74,85,86,89,91,93,95,100,104,108,112,114,115,116,118,122,123,126,128,129,132,136,139,140,141,146,147,148,149,152,153,154,155,157,158,159,160,161,164 +0405_00046 30,49,74,85,86,89,91,93,95,99,100,104,108,112,114,115,116,118,122,123,126,128,129,132,136,139,140,141,146,147,148,149,152,153,154,155,157,158,159,160,161,164 +0405_00047 54,66,72,82,90,91,92,95,96,100,104,105,108,110,111,112,115,116,117,118,123,127,128,129,131,132,136,139,140,141,143,145,146,147,149,150,151,152,153,154,155,156,157,158,159,160,161,163,164,165 +0405_00048 34,45,50,53,65,76,78,80,83,90,91,92,96,99,104,108,110,116,117,118,119,120,121,123,127,131,132,136,137,139,140,141,142,143,144,146,147,149,150,151,154,155,156,157,158,159,160,161,162,164,165 +0405_00049 30,49,74,85,86,89,91,93,95,99,100,104,108,112,114,115,116,118,122,123,126,128,129,132,136,139,140,141,146,147,148,149,152,153,154,155,157,158,159,160,161,164 +0405_00050 54,66,82,90,91,92,95,96,100,104,105,108,110,111,112,115,116,117,118,123,127,128,129,131,132,136,139,140,141,143,145,146,147,149,150,151,152,153,154,155,156,157,158,159,160,161,163,164,165 +0405_00051 30,49,74,85,86,89,91,93,95,99,100,104,108,112,114,115,116,118,122,123,126,128,129,132,136,139,140,141,146,147,148,149,152,153,154,155,157,158,159,160,161,164 +0405_00052 30,49,74,85,86,89,91,93,95,99,100,104,108,112,114,115,116,118,122,123,126,128,129,132,136,139,140,141,146,147,148,149,152,153,154,155,157,158,159,160,161,164 +0405_00053 53,54,82,84,89,90,91,95,104,108,109,111,114,115,116,118,128,129,131,132,139,147,151,152,153,155,156,157,158,159,160,161,164 +0405_00054 30,49,74,85,86,89,91,93,95,99,100,104,108,112,114,115,116,118,122,123,126,128,129,132,136,139,140,141,146,147,148,149,152,153,154,155,157,158,159,160,161,164 +0405_00055 29,43,48,54,69,84,89,90,91,95,99,102,104,106,108,109,111,112,114,115,116,118,124,126,128,129,130,131,139,140,146,147,148,151,152,153,155,156,157,158,159,160,161,164 +0405_00056 30,49,74,85,86,89,91,93,95,99,100,104,108,112,114,115,116,118,122,123,126,128,129,132,136,139,140,141,146,147,148,149,152,153,154,155,157,158,159,160,161,164 +0405_00057 66,90,91,96,104,105,108,112,115,116,118,123,127,128,129,131,132,139,140,141,143,145,146,147,149,150,152,154,155,157,159,160,163,164,165 +0405_00058 30,49,74,85,86,89,91,93,95,100,104,108,112,114,115,116,118,122,123,126,128,129,132,136,139,140,141,146,147,148,149,152,153,154,155,157,158,159,160,161,164 +0405_00059 30,49,74,85,86,89,91,93,95,100,104,108,112,114,115,116,118,122,123,126,128,129,132,136,139,140,141,146,147,148,149,152,153,154,155,157,158,159,160,161,164 +0405_00060 54,72,113,123,127,131,139,140,143,144,146,150,152,154,157,159,162,163,164,165 +0405_00061 30,49,74,85,86,89,91,93,95,99,100,104,108,112,114,115,116,118,122,123,126,128,129,132,136,139,140,141,146,147,148,149,152,153,154,155,157,158,159,160,161,164 +0405_00062 29,30,48,49,72,74,85,86,89,93,95,100,102,104,106,108,109,111,112,114,115,116,118,122,123,124,126,128,129,130,132,136,138,139,140,141,146,147,148,149,152,153,154,155,157,158,159,160,161,164 +0405_00063 30,49,74,85,86,89,91,93,95,99,100,104,108,112,114,115,116,118,122,123,126,128,129,132,136,139,140,141,146,147,148,149,152,153,154,155,157,158,159,160,161,164 +0405_00064 29,30,48,49,72,74,85,86,89,91,93,95,99,100,102,104,106,108,109,111,112,114,115,116,118,122,124,126,128,129,130,132,138,139,140,141,146,147,148,149,152,153,155,157,158,159,160,161,164 +0405_00065 30,49,74,85,86,89,91,93,95,99,100,104,108,112,114,115,116,118,122,123,126,128,129,132,136,139,140,141,146,147,148,149,152,153,154,155,157,158,159,160,161,164 +0405_00066 29,30,48,49,72,74,85,86,89,91,93,95,100,102,104,106,108,109,111,112,114,115,116,118,122,124,126,128,129,130,132,138,139,140,141,146,147,148,149,152,153,155,157,158,159,160,161,164 +0405_00067 109,114,115,116,118,123,126,132,136,138,140,144,146,147,149,150,153,154,155,157,159,160,162,163,164,165 +0405_00068 29,30,48,49,72,74,85,86,89,93,95,99,100,102,104,106,108,109,111,112,114,115,116,118,122,123,124,126,128,129,130,132,136,138,139,140,141,146,147,148,149,152,153,154,155,157,158,159,160,161,164 +0405_00069 30,49,74,85,86,89,91,93,95,99,100,104,108,112,114,115,116,118,122,123,126,128,129,132,136,139,140,141,146,147,148,149,152,153,154,155,157,158,159,160,161,164 +0405_00070 54,82,90,91,92,95,100,104,108,109,110,111,114,115,116,117,118,128,129,131,132,138,139,147,151,153,154,155,156,157,158,159,160,161,164 +0405_00071 29,30,48,49,72,74,85,86,89,93,95,100,102,104,106,108,109,111,112,114,115,116,118,122,123,124,126,128,129,130,132,136,138,139,140,141,146,147,148,149,152,153,154,155,157,158,159,160,161,164 +0405_00072 84,90,91,92,104,108,110,111,114,115,116,117,118,128,129,132,147,151,154,155,156,158,160,161,164 +0405_00073 54,82,90,91,92,95,99,100,104,108,109,110,111,114,115,116,117,118,128,129,131,132,138,139,147,151,153,154,155,156,157,158,159,160,161,164 +0405_00074 54,72,82,89,90,99,104,108,109,114,115,116,118,123,126,128,129,131,132,138,139,140,146,147,152,153,154,155,157,159,160,164 +0405_00075 90,91,99,104,108,114,118,123,128,129,132,139,147,154,155,157,159,160,164 +0405_00076 26,50,66,74,76,90,91,99,105,108,112,115,116,118,123,128,129,139,141,145,147,149,154,157,159,160,163,164,165 +0405_00077 30,49,74,85,86,89,91,93,95,100,104,108,112,114,115,116,118,122,123,126,128,129,132,136,139,140,141,146,147,148,149,152,153,154,155,157,158,159,160,161,164 +0405_00078 90,91,99,104,108,114,115,116,118,123,128,129,132,139,147,154,155,157,159,160,164 +0405_00079 84,90,91,92,99,104,108,110,111,114,115,116,117,118,128,129,132,147,151,154,155,156,158,160,161,164 +0405_00080 90,99,104,108,114,123,128,129,132,139,147,154,155,157,159,160,164 +0405_00081 90,91,99,104,108,114,115,116,118,123,128,129,132,139,147,154,155,157,159,160,164 +0405_00082 50,74,76,99,108,115,116,118,128,129,132,141,147,149,152,154,155,160,164 +0405_00083 30,49,74,85,86,89,91,93,95,100,104,108,112,114,115,116,118,122,123,126,128,129,132,136,139,140,141,146,147,148,149,152,153,154,155,157,158,159,160,161,164 +0405_00084 90,91,99,104,108,114,118,123,128,129,132,139,147,154,155,157,159,160,164 +0405_00085 90,91,99,104,108,114,115,116,118,123,128,129,132,139,147,154,155,157,159,160,164 +0405_00086 90,91,104,108,114,115,116,118,123,128,129,132,139,147,154,155,157,159,160,164 +0405_00087 84,90,91,92,104,108,110,111,114,115,116,117,118,128,129,132,147,151,154,155,156,158,160,161,164 +0405_00088 84,90,91,92,99,104,108,110,111,114,115,116,117,118,128,129,132,147,151,154,155,156,158,160,161,164 +0405_00089 90,91,99,104,108,114,115,116,118,123,128,129,132,139,147,154,155,157,159,160,164 +0405_00090 30,49,74,85,86,89,91,93,95,100,104,108,112,114,115,116,118,122,123,126,128,129,132,136,139,140,141,146,147,148,149,152,153,154,155,157,158,159,160,161,164 +0405_00091 30,49,74,85,86,89,91,93,95,99,100,104,108,112,114,115,116,118,122,123,126,128,129,132,136,139,140,141,146,147,148,149,152,153,154,155,157,158,159,160,161,164 +0405_00092 26,50,66,74,76,90,96,99,104,105,108,112,115,116,118,127,128,129,132,139,141,143,145,147,149,150,152,154,155,157,159,160,163,164,165 +0405_00093 30,49,74,85,86,89,91,93,95,100,104,108,112,114,115,116,118,122,123,126,128,129,132,136,139,140,141,146,147,148,149,152,153,154,155,157,158,159,160,161,164 +0405_00094 90,91,99,104,108,114,115,116,118,123,128,129,132,139,147,154,155,157,159,160,164 +0405_00095 29,30,48,49,72,74,85,86,89,93,95,99,100,102,106,108,109,111,112,114,115,116,118,122,123,124,126,128,129,130,132,136,138,140,141,146,147,148,149,152,153,154,155,157,158,159,160,161,164 +0405_00096 74,108,109,115,116,118,123,126,128,129,132,136,138,140,141,144,146,147,149,150,153,154,155,157,159,160,162,163,164,165 +0405_00097 108,109,114,115,116,118,123,126,128,129,132,136,138,140,144,146,147,149,150,153,154,155,157,159,160,162,163,164,165 +0405_00098 26,50,66,74,76,96,99,105,108,112,115,116,118,127,128,129,132,141,143,145,147,149,150,152,154,155,160,163,164,165 +0405_00099 29,30,48,49,72,74,85,86,89,93,95,99,100,102,106,108,109,111,112,114,115,116,118,122,123,124,126,128,129,130,132,136,138,140,141,146,147,148,149,152,153,154,155,157,158,159,160,161,164 diff --git a/processed_data/0405/0405_fingerprints_maccs_isomeric_success.tsv b/processed_data/0405/0405_fingerprints_maccs_isomeric_success.tsv new file mode 100644 index 000000000..ed4eb46fa --- /dev/null +++ b/processed_data/0405/0405_fingerprints_maccs_isomeric_success.tsv @@ -0,0 +1,100 @@ +id bits.on +0405_00001 30,49,74,82,85,86,93,95,100,104,109,111,112,115,116,122,132,138,139,141,147,148,149,153,155,157,158,160,161,164 +0405_00002 30,49,74,85,86,89,93,95,100,104,108,112,115,122,123,132,139,141,146,148,149,152,153,154,155,157,158,159,160,161,164 +0405_00003 53,54,72,82,89,90,91,104,109,128,131,132,139,140,146,152,153,154,155,157,159,164 +0405_00004 54,84,90,91,95,104,108,111,114,115,116,118,123,128,129,131,139,147,151,154,155,156,157,158,159,160,161,164 +0405_00005 54,82,90,91,95,98,100,104,111,118,121,123,129,131,137,139,147,151,153,154,156,157,158,159,161,163,164,165 +0405_00006 54,82,83,90,91,95,96,100,104,111,118,121,123,131,137,139,147,151,153,154,156,157,158,159,161,164,165 +0405_00007 38,53,54,57,62,65,72,75,77,78,79,80,82,83,85,89,90,91,92,93,95,96,97,98,105,109,110,117,119,120,121,122,127,131,132,133,135,137,139,140,142,143,144,146,148,150,151,152,153,155,156,157,158,159,160,161,162,163,164,165 +0405_00008 65,82,83,84,90,91,96,100,104,105,111,113,121,127,131,137,139,142,143,147,151,152,153,155,156,157,158,161,162,163,164,165 +0405_00009 54,84,86,88,90,91,93,95,104,111,115,116,123,131,139,147,151,153,154,155,156,157,158,159,160,161,164 +0405_00010 38,54,65,77,79,80,83,92,95,96,97,98,105,110,113,117,120,121,127,131,137,142,143,151,154,156,161,162,163,164,165 +0405_00011 113,127,139,143,152,154,157,159,162,163,164,165 +0405_00012 54,84,90,95,104,111,113,123,127,131,139,143,146,151,152,154,155,156,157,158,159,161,162,163,164,165 +0405_00013 82,83,86,90,96,100,104,111,118,121,137,138,147,151,153,158,161,165 +0405_00014 54,74,79,82,83,90,91,92,95,96,100,104,110,111,115,117,118,121,123,131,136,137,139,142,146,147,149,151,153,154,155,156,157,158,159,160,161,164,165 +0405_00015 53,54,57,72,89,92,98,110,113,117,123,126,127,131,133,135,136,137,139,140,143,145,146,150,151,152,154,156,157,158,159,160,161,162,163,164,165 +0405_00016 54,84,90,91,95,97,104,111,123,131,132,133,135,136,139,142,144,146,150,151,152,154,155,156,157,158,159,161,162,163,164,165 +0405_00017 53,72,82,89,90,109,131,132,138,139,146,152,153,154,155,157,159,164 +0405_00018 23,52,57,69,75,83,84,90,91,94,95,96,97,100,104,106,109,110,111,117,120,121,122,123,124,127,132,133,137,138,142,143,147,148,150,151,153,154,156,157,158,159,161,164,165 +0405_00019 99,123,139,154,157,159,162,163,164,165 +0405_00020 54,84,90,95,104,111,123,131,139,151,154,155,156,157,158,159,161,162,163,164,165 +0405_00021 53,54,66,72,74,82,89,90,91,92,95,97,100,104,109,110,111,112,115,117,123,131,132,136,138,139,140,146,147,149,151,152,153,154,155,156,157,158,159,160,161,164 +0405_00022 92,110,113,117,127,131,133,135,139,143,151,152,154,156,157,158,159,160,161,162,163,164,165 +0405_00023 54,72,74,82,84,90,92,95,97,100,104,109,110,111,113,116,117,126,127,131,132,138,139,142,143,146,149,151,152,153,154,155,156,157,158,159,160,161,162,163,164,165 +0405_00024 37,38,65,75,77,79,80,83,85,89,92,93,95,96,97,98,105,106,110,113,117,120,121,122,127,136,137,142,143,144,148,149,150,151,154,156,158,159,160,161,162,163,164,165 +0405_00025 30,49,74,85,86,89,91,93,95,100,104,108,112,114,115,122,123,126,128,132,136,139,140,141,146,147,148,149,152,153,154,155,157,158,159,160,161,164 +0405_00026 54,65,83,84,90,91,95,96,104,105,111,121,123,131,137,139,142,151,154,155,156,157,158,159,161,162,163,164,165 +0405_00027 62,65,75,80,83,85,93,96,98,120,121,122,137,142,144,148,150,156,158,160,161,162,163,165 +0405_00028 65,98,105,121,125,137,145,156,160,161,162,163,165 +0405_00029 49,74,90,92,95,104,110,111,115,117,123,128,131,132,136,140,142,146,147,149,151,154,155,156,157,158,159,160,161,164 +0405_00030 65,83,96,105,113,121,127,131,137,139,143,151,152,156,157,161,162,163,164,165 +0405_00031 54,84,90,91,92,95,104,110,111,117,123,128,131,132,136,139,140,142,146,147,151,154,155,156,157,158,159,161,162,163,164,165 +0405_00032 30,49,74,85,86,89,91,93,95,100,104,108,112,114,115,116,118,122,123,126,128,132,136,139,140,141,146,147,148,149,152,153,154,155,157,158,159,160,161,164 +0405_00033 37,38,53,54,65,72,75,77,79,80,82,85,89,90,91,92,95,97,98,100,104,105,106,109,110,113,117,120,121,122,127,128,131,132,136,137,138,139,140,142,143,144,145,146,148,149,150,151,152,153,154,155,156,157,158,159,160,161,162,163,164,165 +0405_00034 75,79,83,84,85,90,91,92,95,96,100,104,110,111,117,118,121,122,123,128,131,136,137,139,142,146,147,148,150,151,153,154,155,156,157,158,159,161,162,163,164,165 +0405_00035 53,89,113,123,127,131,139,143,144,146,150,152,154,157,159,162,163,164,165 +0405_00036 54,65,72,83,90,91,96,104,105,121,123,131,132,137,139,146,151,152,154,155,156,157,159,161,162,163,164,165 +0405_00037 25,43,65,77,79,83,84,96,105,106,120,121,125,131,133,135,137,142,145,151,152,154,156,158,161,162,163,164,165 +0405_00038 54,79,84,90,92,95,104,110,111,117,123,125,131,136,139,142,145,146,151,154,155,156,157,158,159,161,162,163,164,165 +0405_00039 30,49,74,85,86,89,91,93,95,99,100,104,108,112,114,115,118,122,123,126,128,129,132,136,139,140,141,146,147,148,149,152,153,154,155,157,158,159,160,161,164 +0405_00040 65,83,90,91,96,104,105,121,123,131,132,137,139,147,151,154,155,156,157,159,161,162,163,164,165 +0405_00041 30,49,74,85,86,89,91,93,95,99,100,104,108,112,114,115,116,118,122,123,126,128,129,132,136,139,140,141,146,147,148,149,152,153,154,155,157,158,159,160,161,164 +0405_00042 38,65,75,77,85,89,97,98,100,105,113,114,120,121,122,123,125,127,136,137,139,142,143,144,145,146,148,149,150,152,153,154,155,156,157,158,159,160,161,162,163,164,165 +0405_00043 26,50,53,66,72,76,82,89,90,91,96,99,104,105,108,109,112,115,116,118,127,128,129,131,132,136,139,140,143,145,146,147,149,150,152,153,154,155,157,159,160,163,164,165 +0405_00044 30,49,74,85,86,89,91,93,95,99,100,104,108,112,114,115,122,123,126,128,129,132,136,139,140,141,146,147,148,149,152,153,154,155,157,158,159,160,161,164 +0405_00045 30,49,74,85,86,89,91,93,95,100,104,108,112,114,115,116,118,122,123,126,128,129,132,136,139,140,141,146,147,148,149,152,153,154,155,157,158,159,160,161,164 +0405_00046 30,49,74,85,86,89,91,93,95,99,100,104,108,112,114,115,116,118,122,123,126,128,129,132,136,139,140,141,146,147,148,149,152,153,154,155,157,158,159,160,161,164 +0405_00047 54,66,72,82,90,91,92,95,96,100,104,105,108,110,111,112,115,116,117,118,123,127,128,129,131,132,136,139,140,141,143,145,146,147,149,150,151,152,153,154,155,156,157,158,159,160,161,163,164,165 +0405_00048 34,45,50,53,65,76,78,80,83,90,91,92,96,99,104,108,110,116,117,118,119,120,121,123,127,131,132,136,137,139,140,141,142,143,144,146,147,149,150,151,154,155,156,157,158,159,160,161,162,164,165 +0405_00049 30,49,74,85,86,89,91,93,95,99,100,104,108,112,114,115,116,118,122,123,126,128,129,132,136,139,140,141,146,147,148,149,152,153,154,155,157,158,159,160,161,164 +0405_00050 54,66,82,90,91,92,95,96,100,104,105,108,110,111,112,115,116,117,118,123,127,128,129,131,132,136,139,140,141,143,145,146,147,149,150,151,152,153,154,155,156,157,158,159,160,161,163,164,165 +0405_00051 30,49,74,85,86,89,91,93,95,99,100,104,108,112,114,115,116,118,122,123,126,128,129,132,136,139,140,141,146,147,148,149,152,153,154,155,157,158,159,160,161,164 +0405_00052 30,49,74,85,86,89,91,93,95,99,100,104,108,112,114,115,116,118,122,123,126,128,129,132,136,139,140,141,146,147,148,149,152,153,154,155,157,158,159,160,161,164 +0405_00053 53,54,82,84,89,90,91,95,104,108,109,111,114,115,116,118,128,129,131,132,139,147,151,152,153,155,156,157,158,159,160,161,164 +0405_00054 30,49,74,85,86,89,91,93,95,99,100,104,108,112,114,115,116,118,122,123,126,128,129,132,136,139,140,141,146,147,148,149,152,153,154,155,157,158,159,160,161,164 +0405_00055 29,43,48,54,69,84,89,90,91,95,99,102,104,106,108,109,111,112,114,115,116,118,124,126,128,129,130,131,139,140,146,147,148,151,152,153,155,156,157,158,159,160,161,164 +0405_00056 30,49,74,85,86,89,91,93,95,99,100,104,108,112,114,115,116,118,122,123,126,128,129,132,136,139,140,141,146,147,148,149,152,153,154,155,157,158,159,160,161,164 +0405_00057 66,90,91,96,104,105,108,112,115,116,118,123,127,128,129,131,132,139,140,141,143,145,146,147,149,150,152,154,155,157,159,160,163,164,165 +0405_00058 30,49,74,85,86,89,91,93,95,100,104,108,112,114,115,116,118,122,123,126,128,129,132,136,139,140,141,146,147,148,149,152,153,154,155,157,158,159,160,161,164 +0405_00059 30,49,74,85,86,89,91,93,95,100,104,108,112,114,115,116,118,122,123,126,128,129,132,136,139,140,141,146,147,148,149,152,153,154,155,157,158,159,160,161,164 +0405_00060 54,72,113,123,127,131,139,140,143,144,146,150,152,154,157,159,162,163,164,165 +0405_00061 30,49,74,85,86,89,91,93,95,99,100,104,108,112,114,115,116,118,122,123,126,128,129,132,136,139,140,141,146,147,148,149,152,153,154,155,157,158,159,160,161,164 +0405_00062 29,30,48,49,72,74,85,86,89,93,95,100,102,104,106,108,109,111,112,114,115,116,118,122,123,124,126,128,129,130,132,136,138,139,140,141,146,147,148,149,152,153,154,155,157,158,159,160,161,164 +0405_00063 30,49,74,85,86,89,91,93,95,99,100,104,108,112,114,115,116,118,122,123,126,128,129,132,136,139,140,141,146,147,148,149,152,153,154,155,157,158,159,160,161,164 +0405_00064 29,30,48,49,72,74,85,86,89,91,93,95,99,100,102,104,106,108,109,111,112,114,115,116,118,122,124,126,128,129,130,132,138,139,140,141,146,147,148,149,152,153,155,157,158,159,160,161,164 +0405_00065 30,49,74,85,86,89,91,93,95,99,100,104,108,112,114,115,116,118,122,123,126,128,129,132,136,139,140,141,146,147,148,149,152,153,154,155,157,158,159,160,161,164 +0405_00066 29,30,48,49,72,74,85,86,89,91,93,95,100,102,104,106,108,109,111,112,114,115,116,118,122,124,126,128,129,130,132,138,139,140,141,146,147,148,149,152,153,155,157,158,159,160,161,164 +0405_00067 109,114,115,116,118,123,126,132,136,138,140,144,146,147,149,150,153,154,155,157,159,160,162,163,164,165 +0405_00068 29,30,48,49,72,74,85,86,89,93,95,99,100,102,104,106,108,109,111,112,114,115,116,118,122,123,124,126,128,129,130,132,136,138,139,140,141,146,147,148,149,152,153,154,155,157,158,159,160,161,164 +0405_00069 30,49,74,85,86,89,91,93,95,99,100,104,108,112,114,115,116,118,122,123,126,128,129,132,136,139,140,141,146,147,148,149,152,153,154,155,157,158,159,160,161,164 +0405_00070 54,82,90,91,92,95,100,104,108,109,110,111,114,115,116,117,118,128,129,131,132,138,139,147,151,153,154,155,156,157,158,159,160,161,164 +0405_00071 29,30,48,49,72,74,85,86,89,93,95,100,102,104,106,108,109,111,112,114,115,116,118,122,123,124,126,128,129,130,132,136,138,139,140,141,146,147,148,149,152,153,154,155,157,158,159,160,161,164 +0405_00072 84,90,91,92,104,108,110,111,114,115,116,117,118,128,129,132,147,151,154,155,156,158,160,161,164 +0405_00073 54,82,90,91,92,95,99,100,104,108,109,110,111,114,115,116,117,118,128,129,131,132,138,139,147,151,153,154,155,156,157,158,159,160,161,164 +0405_00074 54,72,82,89,90,99,104,108,109,114,115,116,118,123,126,128,129,131,132,138,139,140,146,147,152,153,154,155,157,159,160,164 +0405_00075 90,91,99,104,108,114,118,123,128,129,132,139,147,154,155,157,159,160,164 +0405_00076 26,50,66,74,76,90,91,99,105,108,112,115,116,118,123,128,129,139,141,145,147,149,154,157,159,160,163,164,165 +0405_00077 30,49,74,85,86,89,91,93,95,100,104,108,112,114,115,116,118,122,123,126,128,129,132,136,139,140,141,146,147,148,149,152,153,154,155,157,158,159,160,161,164 +0405_00078 90,91,99,104,108,114,115,116,118,123,128,129,132,139,147,154,155,157,159,160,164 +0405_00079 84,90,91,92,99,104,108,110,111,114,115,116,117,118,128,129,132,147,151,154,155,156,158,160,161,164 +0405_00080 90,99,104,108,114,123,128,129,132,139,147,154,155,157,159,160,164 +0405_00081 90,91,99,104,108,114,115,116,118,123,128,129,132,139,147,154,155,157,159,160,164 +0405_00082 50,74,76,99,108,115,116,118,128,129,132,141,147,149,152,154,155,160,164 +0405_00083 30,49,74,85,86,89,91,93,95,100,104,108,112,114,115,116,118,122,123,126,128,129,132,136,139,140,141,146,147,148,149,152,153,154,155,157,158,159,160,161,164 +0405_00084 90,91,99,104,108,114,118,123,128,129,132,139,147,154,155,157,159,160,164 +0405_00085 90,91,99,104,108,114,115,116,118,123,128,129,132,139,147,154,155,157,159,160,164 +0405_00086 90,91,104,108,114,115,116,118,123,128,129,132,139,147,154,155,157,159,160,164 +0405_00087 84,90,91,92,104,108,110,111,114,115,116,117,118,128,129,132,147,151,154,155,156,158,160,161,164 +0405_00088 84,90,91,92,99,104,108,110,111,114,115,116,117,118,128,129,132,147,151,154,155,156,158,160,161,164 +0405_00089 90,91,99,104,108,114,115,116,118,123,128,129,132,139,147,154,155,157,159,160,164 +0405_00090 30,49,74,85,86,89,91,93,95,100,104,108,112,114,115,116,118,122,123,126,128,129,132,136,139,140,141,146,147,148,149,152,153,154,155,157,158,159,160,161,164 +0405_00091 30,49,74,85,86,89,91,93,95,99,100,104,108,112,114,115,116,118,122,123,126,128,129,132,136,139,140,141,146,147,148,149,152,153,154,155,157,158,159,160,161,164 +0405_00092 26,50,66,74,76,90,96,99,104,105,108,112,115,116,118,127,128,129,132,139,141,143,145,147,149,150,152,154,155,157,159,160,163,164,165 +0405_00093 30,49,74,85,86,89,91,93,95,100,104,108,112,114,115,116,118,122,123,126,128,129,132,136,139,140,141,146,147,148,149,152,153,154,155,157,158,159,160,161,164 +0405_00094 90,91,99,104,108,114,115,116,118,123,128,129,132,139,147,154,155,157,159,160,164 +0405_00095 29,30,48,49,72,74,85,86,89,93,95,99,100,102,106,108,109,111,112,114,115,116,118,122,123,124,126,128,129,130,132,136,138,140,141,146,147,148,149,152,153,154,155,157,158,159,160,161,164 +0405_00096 74,108,109,115,116,118,123,126,128,129,132,136,138,140,141,144,146,147,149,150,153,154,155,157,159,160,162,163,164,165 +0405_00097 108,109,114,115,116,118,123,126,128,129,132,136,138,140,144,146,147,149,150,153,154,155,157,159,160,162,163,164,165 +0405_00098 26,50,66,74,76,96,99,105,108,112,115,116,118,127,128,129,132,141,143,145,147,149,150,152,154,155,160,163,164,165 +0405_00099 29,30,48,49,72,74,85,86,89,93,95,99,100,102,106,108,109,111,112,114,115,116,118,122,123,124,126,128,129,130,132,136,138,140,141,146,147,148,149,152,153,154,155,157,158,159,160,161,164 diff --git a/processed_data/0405/0405_fingerprints_pubchem_canonical_success.tsv b/processed_data/0405/0405_fingerprints_pubchem_canonical_success.tsv new file mode 100644 index 000000000..d9d12bf0d --- /dev/null +++ b/processed_data/0405/0405_fingerprints_pubchem_canonical_success.tsv @@ -0,0 +1,100 @@ +id bits.on +0405_00001 10,11,15,19,284,285,286,287,309,345,346,347,352,353,366,367,375,391,392,407,541,567,572,660 +0405_00002 10,11,15,19,20,284,285,286,287,309,333,340,342,345,346,347,352,353,366,367,375,381,391,392,407,421,441,444,453,536,541,567,572,580,582,593,614,618,638,640,643,660,683,686 +0405_00003 10,11,19,20,21,284,285,287,309,333,340,342,345,347,353,367,407,421,437,444,449,536,568,572,580,582,583,618,638,640,643,664,680,681,682,685,687,690,693,694,706 +0405_00004 10,11,12,15,19,20,284,285,286,287,300,309,333,339,341,345,346,352,353,366,375,381,394,407,421,441,444,453,529,536,537,567,580,583,593,618,638,644,680,681,684,685,689,690,693,697,699,705 +0405_00005 10,11,15,19,20,179,181,182,284,285,286,287,300,309,333,339,341,345,346,352,353,366,381,391,393,394,407,421,441,444,453,529,536,537,541,567,580,583,593,603,614,618,638,644,657,660,680,681,684,685,690,693 +0405_00006 10,11,15,19,20,144,146,147,284,285,286,287,300,309,333,339,341,345,346,352,353,366,381,391,393,394,407,421,441,444,453,529,536,537,541,567,580,583,593,603,614,618,638,644,657,660,681,684,685,692,696 +0405_00007 10,11,12,15,16,17,19,20,21,144,146,147,151,154,179,181,182,256,257,258,259,284,285,286,287,300,309,333,340,341,342,345,346,347,352,353,356,358,359,360,366,367,374,375,376,377,378,379,380,385,387,388,389,390,391,392,394,397,398,404,406,407,417,419,432,438,439,442,443,448,450,451,454,465,473,483,485,486,488,489,492,496,500,505,507,520,522,524,531,539,541,546,548,550,556,561,567,568,570,572,573,583,586,593,594,597,602,612,613,614,615,618,622,629,637,638,639,640,655,657,658,660,663,664,675,681,682,683,684,691,692,703 +0405_00008 10,11,12,15,16,19,144,146,147,179,180,256,257,258,284,285,286,287,300,309,333,334,341,342,345,346,352,353,356,357,358,359,366,371,372,373,374,377,378,382,383,385,386,387,388,391,393,394,397,400,401,404,407,417,419,431,432,435,436,438,442,443,446,447,448,450,454,465,471,473,483,491,492,496,499,503,507,517,521,522,524,525,528,529,531,539,540,541,542,543,546,547,549,550,553,556,557,565,571,574,575,577,578,579,583,585,586,591,593,596,600,601,604,607,608,609,614,618,619,620,629,634,635,638,641,642,644,652,656,657,658,661,665,666,668,669,678,679,680,681,683,684,689,690,692,697,698,699,700,703,709,710,711,713,722,736,759,785,799,822 +0405_00009 10,11,15,19,20,34,284,285,286,287,294,300,309,333,339,341,345,346,350,352,353,354,366,369,375,381,394,407,413,421,441,444,453,508,529,536,537,567,580,587,618,638,644 +0405_00010 10,11,15,16,17,19,144,146,147,179,181,182,256,257,258,259,284,285,286,287,300,333,341,352,353,356,358,359,360,366,374,376,377,378,379,380,382,385,387,388,389,390,391,393,394,397,400,401,404,417,419,421,432,438,439,440,442,443,444,448,450,451,452,454,465,473,483,485,486,488,489,492,494,495,496,500,505,507,520,522,524,528,529,531,536,537,539,541,546,548,550,554,556,561,570,573,581,586,594,597,602,603,612,614,622,625,629,637,647,648,655,658,674,675 +0405_00011 10,11,19,20,179,180,256,284,285,287,309,333,334,342,345,347,353,356,357,367,371,372,382,383,385,407,417,421,431,435,437,442,444,447,449,471,491,494,499,517,521,525,536,542,543,549,553,554,557,565,571,574,575,579,580,583,585,591,596,598,600,604,607,609,618,619,620,624,635,638,641,642,652,656,661,665,668,669,672,673,678,679,680,681,685,689,690,693,694,705,706,709,710,711,715,778 +0405_00012 10,11,12,15,19,20,179,180,256,284,285,286,287,300,309,333,334,339,341,342,345,346,352,353,356,357,366,371,372,381,382,383,385,394,407,417,421,431,435,441,442,444,447,453,471,491,499,517,521,525,529,536,537,542,543,549,553,557,565,567,571,574,575,579,580,583,585,591,593,596,600,604,607,608,609,618,619,620,635,638,641,642,644,652,656,661,665,668,669,678,679,680,681,684,685,689,690,693,697,699,705,709,710,711,715,778 +0405_00013 10,11,15,144,146,147,284,285,286,300,333,345,346,352,366,391,393,394,529,541,593,614,644,657 +0405_00014 10,11,12,15,16,19,20,144,146,147,284,285,286,287,300,309,333,334,336,339,341,345,346,352,353,366,375,381,391,393,394,407,421,440,441,444,452,453,529,536,537,541,567,570,580,583,593,603,612,614,618,638,644,646,647,657,660,681,684,685,696,709,710 +0405_00015 10,11,12,15,19,20,21,22,179,180,182,186,256,284,285,286,287,300,309,333,340,341,342,345,347,348,352,353,356,367,368,371,372,375,377,378,381,382,383,385,391,393,394,406,407,417,421,435,438,440,441,442,444,447,450,452,453,463,465,471,477,491,496,499,503,517,521,525,536,538,542,543,546,547,549,550,553,557,564,565,566,568,571,572,574,575,579,580,582,583,585,586,590,593,595,596,600,601,604,605,606,607,608,609,611,614,615,618,619,620,621,627,629,633,634,635,638,640,641,642,643,644,646,652,656,657,658,661,662,663,664,665,666,667,669,678,679,680,681,682,683,684,685,687,690,691,693,694,701,702,706,722,785 +0405_00016 10,11,12,15,16,19,20,179,180,256,284,285,286,287,300,309,333,334,339,341,342,345,346,352,353,356,357,366,371,372,377,378,381,385,394,407,417,421,431,433,435,438,441,442,444,447,450,453,465,471,491,494,503,517,521,525,529,536,537,546,547,550,553,554,557,565,567,571,579,580,581,583,585,593,596,598,600,601,604,608,609,618,619,624,625,634,635,638,641,644,661,665,666,669,672,673,674,678,679,680,681,684,685,687,688,689,690,693,697,699,700,705,709,710,711,759,822 +0405_00017 10,19,20,284,285,287,309,333,342,345,347,353,367,407,421,433,444,463,538,572,618,640 +0405_00018 10,15,16,19,20,144,146,147,284,285,286,287,300,301,345,346,347,352,353,366,367,381,391,399,406,421,452,453,516,519,523,541,567,613,616,646,647,660 +0405_00019 10,11,12,19,20,179,180,256,284,285,287,309,333,334,345,353,356,357,371,372,381,385,407,417,421,431,435,441,442,444,447,453,471,491,517,521,525,553,554,557,565,571,574,579,583,585,596,600,604,609,619,620,635,641,661,665,668,669,672,673,678,679,680,689,709,710,711 +0405_00020 10,11,12,15,19,20,179,180,256,284,285,286,287,300,309,333,334,339,341,345,346,352,353,356,357,366,371,372,381,385,394,407,417,421,431,435,441,442,444,447,453,471,491,517,521,525,529,536,537,553,557,565,567,571,579,580,583,585,593,596,600,604,608,609,618,619,635,638,641,644,661,665,669,678,679,680,681,684,685,689,690,693,697,699,705,709,710,711 +0405_00021 10,11,12,15,19,20,21,284,285,286,287,300,309,333,334,335,340,342,345,346,347,352,353,366,367,375,381,391,393,394,407,421,440,441,444,452,453,463,529,536,538,541,567,572,580,581,593,614,618,638,639,640,644,646,647,657,660,683,687,709,712 +0405_00022 10,11,12,15,19,20,179,180,256,284,285,286,287,300,309,333,341,342,345,352,353,356,371,372,375,377,378,382,383,385,391,393,394,407,417,421,435,438,440,442,444,447,450,452,465,471,491,496,499,503,517,521,525,542,543,546,547,549,550,553,557,565,571,574,575,579,583,585,586,591,593,596,600,601,604,607,608,609,614,618,619,620,629,634,635,638,641,642,644,646,652,656,657,658,661,665,666,668,669,678,679,680,681,683,684,690,722,785 +0405_00023 10,11,12,15,16,19,20,179,180,256,284,285,286,287,300,309,333,334,339,340,341,342,345,346,347,352,353,356,357,366,367,371,372,375,382,383,385,391,393,394,406,407,417,421,431,435,440,442,444,447,452,471,477,491,499,517,521,525,529,536,541,542,543,549,553,557,565,566,567,568,571,572,574,575,579,580,583,585,590,593,595,596,598,600,604,605,607,608,609,614,615,619,620,621,627,633,635,638,639,641,642,644,652,656,657,660,661,663,664,665,667,669,678,679,680,681,684,685,689,690,693,697,705,709,710,711,715,778 +0405_00024 10,11,15,16,17,19,20,144,146,147,179,181,182,256,257,258,259,284,285,286,287,300,333,341,352,353,356,358,359,360,366,374,375,376,377,378,379,380,382,385,387,388,389,390,391,392,393,394,397,398,400,401,404,417,419,421,432,438,439,440,442,443,444,448,450,451,452,454,465,473,483,485,486,488,489,492,494,495,496,500,505,507,520,522,524,528,531,536,537,539,541,546,548,550,554,556,561,570,573,581,586,594,597,602,603,612,614,622,625,629,637,646,647,648,651,655,658,674,675 +0405_00025 10,11,12,15,19,20,21,284,285,286,287,309,333,340,342,345,346,347,352,353,366,367,375,381,391,392,406,407,421,441,444,453,536,541,567,580,582,593,614,615,616,618,638,640,643,660,683,686 +0405_00026 10,11,12,15,16,19,20,144,146,147,179,180,256,257,258,284,285,286,287,300,309,333,334,339,341,345,346,352,353,356,357,358,359,366,371,372,373,374,377,378,381,385,386,387,388,391,393,394,397,400,401,404,407,417,419,421,431,432,435,436,438,441,442,443,444,446,447,448,450,453,454,465,471,473,483,491,492,496,503,507,517,521,522,524,525,528,529,531,536,537,539,540,541,546,547,550,553,556,557,565,567,571,577,578,579,580,583,585,586,593,596,600,601,604,608,609,614,618,619,629,634,635,638,641,644,657,658,661,665,666,669,678,679,680,681,684,685,689,690,692,693,696,697,698,699,700,703,705,709,710,711,713,759,822 +0405_00027 10,11,12,15,16,144,146,147,179,181,182,256,257,258,259,284,285,286,333,334,341,345,346,352,356,357,358,359,366,371,372,373,374,375,377,385,388,391,392,397,398,404,417,419,431,432,435,436,438,442,443,446,447,448,450,454,465,471,473,483,491,492,496,503,507,517,521,522,524,525,531,539,540,541,546,547,550,553,556,557,565,571,577,578,579,583,585,586,593,594,596,600,601,604,608,609,614,619,629,634,635,641,657,658,661,665,666,669,678,679,680,684,689,697,709,710,711 +0405_00028 10,11,12,15,179,180,181,182,186,256,257,258,284,285,286,333,334,341,345,346,352,356,357,358,359,366,371,372,373,374,375,377,378,385,386,387,388,391,397,404,417,419,431,432,435,436,438,442,443,446,447,448,450,454,465,471,473,483,491,492,496,503,507,517,521,522,524,525,531,539,540,541,546,547,550,553,556,557,565,571,577,578,579,583,585,586,593,596,600,601,604,608,609,614,619,629,634,635,641,657,658,661,665,666,669,678,679,680,684,689,697,698,709,710,711,759,822 +0405_00029 10,11,12,15,16,19,20,21,284,285,286,287,300,333,334,336,339,341,345,346,352,353,366,375,381,391,393,394,421,440,441,444,452,453,529,536,537,541,567,580,583,593,603,614,638,644,646,647,657,660,681,684,685,686,692,694,695,696,703,709,710 +0405_00030 10,11,12,15,19,144,146,147,179,180,256,257,258,284,285,286,287,300,309,333,334,341,342,345,346,352,353,356,357,358,359,366,371,372,373,374,377,378,382,383,385,386,387,388,391,393,394,397,400,401,404,407,417,419,431,432,435,436,438,442,443,446,447,448,450,454,465,471,473,483,491,492,496,499,503,507,517,521,522,524,525,528,529,531,539,540,541,542,543,546,547,549,550,553,556,557,565,571,574,575,577,578,579,583,585,586,591,593,596,600,601,604,607,608,609,614,618,619,620,629,634,635,638,641,642,644,652,656,657,658,661,665,666,668,669,678,679,680,681,683,684,689,690,692,697,699,700,703,709,710,711,722,736,759,785,799,822 +0405_00031 10,11,12,15,16,19,20,21,179,180,256,284,285,286,287,300,309,333,334,339,341,345,346,352,353,356,357,366,371,372,381,385,391,393,394,407,417,421,431,435,440,441,442,444,447,452,453,471,491,517,521,525,529,536,537,541,553,557,565,567,571,579,580,583,585,593,596,598,600,603,604,608,609,614,618,619,635,638,641,644,646,647,657,660,661,665,669,678,679,680,681,684,685,686,689,692,693,694,695,696,697,705,709,710,711 +0405_00032 10,11,12,15,19,20,21,284,285,286,287,309,333,340,342,345,346,347,352,353,366,367,375,381,391,392,406,407,421,441,444,453,536,541,567,580,582,583,593,614,615,616,618,638,640,643,660,681,683,685,686 +0405_00033 10,11,12,13,15,16,17,19,20,21,179,180,184,185,186,191,192,193,256,284,285,286,287,300,309,333,334,340,341,342,345,346,347,352,353,356,357,358,359,360,366,367,371,372,375,376,377,378,380,382,385,387,388,390,391,392,393,394,397,398,400,401,404,407,417,419,421,431,432,435,438,439,440,442,443,444,447,450,451,452,454,465,471,473,483,485,486,488,489,491,495,496,500,503,505,507,520,521,522,524,525,528,531,536,537,539,540,541,546,547,548,550,553,556,557,561,565,567,568,570,571,572,573,577,578,579,581,583,585,586,593,594,596,597,600,601,603,604,608,609,612,614,618,619,629,634,635,637,638,639,640,641,646,648,651,655,657,658,660,661,664,665,666,669,675,678,679,680,681,682,683,684,689,692,697,703,709,710,711,713,717,738,756,771,780,801,819,834 +0405_00034 10,11,12,15,16,19,20,144,146,147,179,180,256,284,285,286,287,300,309,333,334,339,341,345,346,352,353,356,357,366,371,372,381,385,391,392,394,407,417,421,431,435,440,441,442,444,447,452,453,471,491,517,521,525,529,536,537,541,553,557,565,567,570,571,579,580,583,585,593,596,600,603,604,608,609,612,614,618,619,635,638,641,644,646,647,657,660,661,665,669,678,679,680,681,684,685,689,692,693,696,697,703,705,709,710,711 +0405_00035 10,11,19,20,179,180,256,284,285,287,309,333,334,342,345,353,356,357,371,372,381,382,383,385,407,417,421,431,435,441,442,444,447,453,471,491,494,499,517,521,525,536,542,543,549,553,554,557,565,571,574,575,576,579,580,582,583,585,591,596,598,600,604,607,609,618,619,620,624,626,635,638,640,641,642,643,652,656,661,665,668,669,672,673,678,679,680,681,685,689,690,693,699,705,709,710,711,757,820 +0405_00036 10,11,12,15,19,20,144,146,147,179,180,256,257,258,284,285,286,287,300,309,333,334,340,341,342,345,346,347,352,353,356,357,358,359,366,367,371,372,373,374,377,378,381,385,386,387,388,391,393,394,397,400,401,404,407,417,419,421,431,432,435,436,438,441,442,443,444,446,447,448,450,453,454,463,465,471,473,483,491,492,496,503,507,517,521,522,524,525,528,529,531,536,538,539,540,541,546,547,550,553,556,557,565,568,571,572,577,578,579,580,583,585,586,593,596,600,601,604,608,609,614,618,619,629,634,635,638,641,642,644,656,657,658,661,664,665,666,669,678,679,680,681,683,684,685,689,690,692,693,696,697,698,699,700,703,704,705,709,710,711,713,759,822 +0405_00037 10,11,12,15,16,19,144,146,147,179,180,186,187,256,257,258,260,284,285,286,287,300,333,334,341,342,345,352,353,356,357,358,359,371,372,376,377,378,380,385,387,388,390,391,393,394,397,400,401,404,417,419,421,431,432,433,435,438,442,443,444,447,450,451,454,465,471,473,483,485,486,488,489,491,494,496,500,503,505,507,517,520,521,524,525,528,531,536,539,540,546,547,548,550,553,554,556,557,561,565,570,571,573,577,579,580,583,585,586,593,596,597,598,600,601,604,608,609,612,614,619,624,629,634,635,637,641,644,655,658,661,665,666,669,672,673,675,678,679,680,684,685,686,689,693,696,697,698,705,708,709,710,711,717,738,771,780,801,834 +0405_00038 10,11,12,13,15,16,19,20,179,180,186,187,256,258,284,285,286,287,300,309,333,334,339,341,345,346,352,353,356,357,366,371,372,381,385,391,393,394,407,417,421,431,435,440,441,442,444,447,452,453,471,491,517,521,525,529,536,537,541,553,557,565,567,570,571,579,580,583,585,593,596,600,603,604,608,609,612,614,618,619,635,638,641,644,646,647,657,660,661,665,669,678,679,680,681,684,685,689,690,693,697,699,705,709,710,711 +0405_00039 10,11,12,15,19,20,21,284,285,286,287,309,333,340,342,345,346,347,352,353,366,367,375,381,391,392,406,407,417,421,435,441,442,444,447,453,491,517,525,536,541,557,567,580,582,593,600,614,615,616,618,638,640,641,643,660,661,679,683,686 +0405_00040 10,11,12,15,19,20,144,146,147,179,180,256,257,258,284,285,286,287,300,309,333,334,341,345,346,352,353,356,357,358,359,366,371,372,373,374,377,378,381,385,386,387,388,391,393,394,397,400,401,404,407,417,419,421,431,432,435,436,438,441,442,443,444,446,447,448,450,453,454,465,471,473,483,491,492,496,503,507,517,521,522,524,525,528,529,531,536,539,540,541,546,547,550,553,556,557,565,571,577,578,579,580,583,585,586,593,596,600,601,604,608,609,614,618,619,629,634,635,638,641,644,657,658,661,665,666,669,678,679,680,681,684,685,689,690,692,693,696,697,698,699,700,703,705,709,710,711,713,759,822 +0405_00041 10,11,12,13,15,19,20,21,284,285,286,287,309,333,340,342,345,346,347,352,353,366,367,375,381,391,392,406,407,417,421,435,441,442,444,447,453,491,517,525,536,541,557,567,580,582,583,593,600,614,615,616,618,638,640,641,643,660,661,679,683,686 +0405_00042 10,11,12,15,16,19,20,179,181,182,186,188,189,256,257,258,259,284,285,286,287,309,333,334,341,342,345,346,352,353,356,357,358,359,360,366,371,372,373,374,375,376,377,379,380,381,382,383,385,386,388,389,390,391,392,397,398,404,407,417,419,421,431,432,433,435,436,438,439,441,442,443,444,446,447,448,450,451,453,454,465,471,473,483,485,488,491,492,494,496,503,505,507,517,520,521,522,524,525,531,536,539,540,541,546,547,549,550,553,554,556,557,561,565,571,573,574,575,577,578,579,580,581,582,583,585,586,589,593,596,597,598,600,601,604,608,609,614,618,619,620,624,625,629,634,635,637,638,639,641,642,643,655,656,657,658,661,665,666,668,669,672,673,674,675,678,679,680,681,684,685,689,690,692,693,696,697,698,699,703,705,708,709,710,711 +0405_00043 10,11,12,13,19,20,21,144,145,179,180,183,186,187,193,284,285,287,309,333,334,335,336,338,340,342,345,347,353,367,375,407,417,421,431,433,435,442,444,447,463,491,525,536,538,554,557,572,580,583,600,618,638,640,641,661,672,679,680,681,682,685,689,690,693,694,697,698,699,700,705,706,709,710,711,712,713,777,778,798,799,819,820,840,841,861,862 +0405_00044 10,11,12,13,15,19,20,21,284,285,286,287,309,333,340,342,345,346,347,352,353,366,367,375,381,391,392,406,407,417,421,435,441,442,444,447,453,491,517,525,536,541,557,567,580,582,593,600,614,615,616,618,638,640,641,643,660,661,679,683,686 +0405_00045 10,11,12,13,15,19,20,21,284,285,286,287,309,333,340,342,345,346,347,352,353,366,367,375,381,391,392,406,407,421,441,444,453,536,541,567,580,582,583,593,614,615,616,618,638,640,643,660,680,681,683,685,686,689,690,693,697,699,705 +0405_00046 10,11,12,13,15,19,20,21,284,285,286,287,309,333,340,342,345,346,347,352,353,366,367,375,381,391,392,406,407,417,421,435,441,442,444,447,453,491,517,525,536,541,557,567,580,582,583,593,600,614,615,616,618,638,640,641,643,660,661,679,680,683,686 +0405_00047 10,11,12,13,15,19,20,21,144,145,179,180,186,187,193,194,284,285,286,287,300,309,333,334,335,336,340,342,345,346,347,352,353,366,367,375,381,391,393,394,407,421,440,441,444,452,453,529,536,537,541,567,568,572,580,583,593,603,614,618,638,644,646,647,657,660,664,680,681,682,684,685,689,690,691,693,697,698,699,700,702,705,709,710,711,712,713,777,778,798,799,819,820,825,840,861 +0405_00048 10,11,12,13,14,15,16,17,19,20,21,144,146,147,149,150,151,153,154,156,157,158,165,256,257,258,259,284,285,286,287,300,309,333,334,341,345,352,353,356,357,358,359,375,377,381,385,388,391,393,394,397,400,401,404,407,417,419,421,431,432,435,438,440,441,442,443,444,447,450,452,453,454,465,471,473,483,491,496,503,507,517,521,524,525,528,531,536,539,540,546,550,553,554,556,557,565,571,578,579,580,583,585,586,593,596,601,604,608,609,614,618,629,634,635,638,641,644,646,657,658,661,665,666,669,672,678,679,680,681,684,685,689,690,692,693,696,699,700,703,704,705,708,709,710,711,713 +0405_00049 10,11,12,13,15,19,20,21,284,285,286,287,309,333,340,342,345,346,347,352,353,366,367,375,381,391,392,406,407,417,421,435,441,442,444,447,453,491,517,525,536,541,557,567,580,582,583,593,600,614,615,616,618,638,640,641,643,660,661,679,680,681,683,685,686,689 +0405_00050 10,11,12,13,15,19,20,21,144,145,179,180,186,187,193,194,284,285,286,287,300,309,333,334,335,336,340,342,345,346,347,352,353,366,367,375,381,391,393,394,407,421,440,441,444,452,453,529,536,537,541,567,572,580,583,593,603,614,618,638,644,646,647,657,660,680,681,684,685,689,690,693,697,698,699,700,705,709,710,711,712,713,777,778,798,799,819,820,840,861 +0405_00051 10,11,12,13,15,19,20,21,284,285,286,287,309,333,340,342,345,346,347,352,353,366,367,375,381,391,392,406,407,417,421,435,441,442,444,447,453,491,517,525,536,541,557,567,580,582,583,593,600,614,615,616,618,638,640,641,643,660,661,679,680,681,683,685,686,689,690,693,697,699,705 +0405_00052 10,11,12,13,15,19,20,21,284,285,286,287,309,333,340,342,345,346,347,352,353,366,367,375,381,391,392,406,407,417,421,435,441,442,444,447,453,491,517,525,536,541,557,565,567,580,582,583,593,600,614,615,616,618,638,640,641,643,660,661,665,679,680,681,683,685,686,689,690,693,699,705 +0405_00053 10,11,12,13,15,19,20,284,285,286,287,300,309,333,339,340,341,342,345,346,347,352,353,366,367,375,394,407,529,567,572,583,593,618,638,640,644,680,681,684,689,690,697,699 +0405_00054 10,11,12,13,15,19,20,21,284,285,286,287,309,333,340,342,345,346,347,352,353,366,367,375,381,391,392,406,407,417,421,435,441,442,444,447,453,491,517,525,536,541,557,567,580,582,583,593,600,614,615,616,618,638,640,641,643,660,661,679,680,681,683,685,686,689,690,693,697,699,705 +0405_00055 10,11,12,13,15,19,20,21,31,284,285,286,287,300,309,315,333,339,340,341,342,345,346,347,352,353,366,367,375,394,407,408,412,417,426,435,442,447,457,491,517,525,529,557,567,572,574,583,600,618,620,638,640,641,644,661,668,679,680,689,697 +0405_00056 10,11,12,13,15,19,20,21,284,285,286,287,309,333,340,342,345,346,347,352,353,366,367,375,381,391,392,406,407,417,421,435,441,442,444,447,453,491,517,525,536,541,557,567,580,582,583,593,600,614,615,616,618,638,640,641,643,660,661,679,680,683,686,689,697 +0405_00057 10,11,12,13,19,20,21,144,145,179,180,186,187,193,194,284,285,287,309,333,334,335,336,340,342,345,347,353,367,375,381,407,421,441,444,453,536,572,580,583,618,638,680,681,685,689,690,693,697,698,699,700,705,709,710,711,712,713,777,778,798,799,819,820,840,861 +0405_00058 10,11,12,13,15,19,20,21,284,285,286,287,309,333,340,342,345,346,347,352,353,366,367,375,381,391,392,406,407,421,441,444,453,536,541,567,580,582,583,593,614,615,616,618,638,640,643,660,680,681,683,685,686,689,690,693,697,699,705 +0405_00059 10,11,12,13,15,19,20,21,284,285,286,287,309,333,340,342,345,346,347,352,353,366,367,375,381,391,392,406,407,421,441,444,453,536,541,567,580,582,583,593,614,615,616,618,638,640,643,660,680,681,683,685,686,689,690,693,697,699,705 +0405_00060 10,11,12,19,20,21,179,180,256,284,285,287,309,333,334,340,342,345,347,353,356,357,367,371,372,381,382,383,385,407,417,421,431,435,441,442,444,447,453,463,471,491,499,517,521,525,536,538,542,543,545,549,553,557,565,568,571,572,574,575,579,580,583,585,591,596,598,600,604,607,609,618,619,620,632,635,638,641,642,652,656,661,664,665,668,669,678,679,680,681,682,685,689,690,691,693,694,697,699,700,702,705,706,709,710,711,715,736,762,778,799,825 +0405_00061 10,11,12,13,15,19,20,21,284,285,286,287,309,333,340,342,345,346,347,352,353,366,367,375,381,391,392,406,407,417,421,435,441,442,444,447,453,491,517,525,536,541,557,567,580,582,583,593,600,614,615,616,618,638,640,641,643,660,661,679,680,681,683,685,686,689,690,693,697,699,705 +0405_00062 10,11,12,13,15,19,20,21,31,284,285,286,287,309,315,333,340,342,345,346,347,352,353,366,367,375,381,391,392,406,407,408,412,421,426,441,444,453,457,536,541,567,568,572,580,583,615,638,640,660,663,664,680,681,685,689,690,693,697,699,705 +0405_00063 10,11,12,13,15,19,20,21,284,285,286,287,309,333,340,342,345,346,347,352,353,366,367,375,381,391,392,406,407,417,421,435,441,442,444,447,453,491,517,525,536,541,557,565,567,580,582,583,593,600,614,615,616,618,638,640,641,643,660,661,665,679,680,681,683,685,686,689,690,693,697,699,705 +0405_00064 10,11,12,13,15,19,20,21,31,284,285,286,287,309,315,333,340,342,345,346,347,352,353,366,367,375,391,392,406,407,408,412,417,426,435,442,447,457,491,517,525,541,557,567,568,572,583,600,615,638,640,641,660,661,663,664,679,680,681,689,690,697,699 +0405_00065 10,11,12,13,15,19,20,21,284,285,286,287,309,333,340,342,345,346,347,352,353,366,367,375,381,391,392,406,407,417,421,435,441,442,444,447,453,491,517,525,536,541,557,567,580,582,583,593,600,614,615,616,618,638,640,641,643,660,661,679,680,681,683,685,686,689,690,693,697,699,705 +0405_00066 10,11,12,13,15,19,20,21,31,284,285,286,287,309,315,333,340,342,345,346,347,352,353,366,367,375,391,392,406,407,408,412,426,457,541,567,568,572,583,615,638,640,660,663,664,680,681,689,690,697,699 +0405_00067 10,11,12,13,19,20,21,179,180,256,284,285,287,333,334,345,347,353,356,357,367,371,372,375,381,385,406,417,421,431,435,441,442,444,447,453,471,491,494,517,521,525,536,549,553,554,557,565,571,574,575,579,580,583,585,595,596,598,600,604,605,609,615,619,620,624,635,638,641,642,656,661,665,667,669,672,673,678,679,680,681,682,685,687,688,689,690,693,697,699,705,709,710,711,713,756,819 +0405_00068 10,11,12,13,15,19,20,21,31,284,285,286,287,309,315,333,340,342,345,346,347,352,353,366,367,375,381,391,392,406,407,408,412,417,421,426,435,441,442,444,447,453,457,491,517,525,536,541,557,567,568,572,580,583,600,615,638,640,641,660,661,663,664,679,680,681,685,689,690,693,697,699,705 +0405_00069 10,11,12,13,15,19,20,21,284,285,286,287,309,333,340,342,345,346,347,352,353,366,367,375,381,391,392,406,407,417,421,435,441,442,444,447,453,491,517,525,536,541,557,567,580,582,583,593,600,614,615,616,618,638,640,641,643,660,661,679,680,681,683,685,686,689,690,693,697,699,705 +0405_00070 10,11,12,13,15,19,20,284,285,286,287,300,309,333,345,346,347,352,353,366,367,375,391,393,394,407,421,440,444,452,529,536,541,567,572,580,583,593,614,644,646,647,657,660,680,684,685,689,693,697,705 +0405_00071 10,11,12,13,15,19,20,21,31,284,285,286,287,309,315,333,340,342,345,346,347,352,353,366,367,375,381,391,392,406,407,408,412,421,426,441,444,453,457,536,541,567,568,572,580,583,615,638,640,660,663,664,680,681,685,689,690,693,697,699,705 +0405_00072 10,11,12,13,15,19,284,285,286,287,300,333,345,352,353,375,394,421,440,444,452,536,580,583,593,644,680,684,685,689,693,697,705 +0405_00073 10,11,12,13,15,19,20,284,285,286,287,300,309,333,345,346,347,352,353,366,367,375,391,393,394,407,417,421,435,440,442,444,447,452,491,517,525,529,536,541,557,567,572,580,583,593,600,614,641,644,646,647,657,660,661,679,680,684,685,689,693,697,705 +0405_00074 10,11,12,13,19,20,21,284,285,287,309,333,340,342,345,347,353,367,375,381,406,407,417,421,435,441,442,444,447,453,491,517,525,536,557,568,572,580,583,600,615,618,638,640,641,661,663,664,679,680,681,685,689,690,693,697,699,705 +0405_00075 10,11,12,13,19,20,284,285,287,309,333,345,353,375,381,407,417,421,435,441,442,444,447,453,491,517,525,536,557,580,583,600,618,638,641,661,679,680,681,685,689,690,693,697,699,705 +0405_00076 10,11,12,13,19,20,179,180,183,186,190,193,284,285,287,309,333,334,335,336,345,353,375,381,407,417,421,431,435,441,442,444,447,453,491,525,536,557,565,580,583,600,618,638,641,661,665,679,680,681,685,689,690,693,697,698,699,700,705,709,710,711,712,713,798,819 +0405_00077 10,11,12,13,15,19,20,21,284,285,286,287,309,333,340,342,345,346,347,352,353,366,367,375,381,391,392,406,407,421,441,444,453,536,541,567,580,582,583,593,614,615,616,618,638,640,643,660,680,681,683,685,686,689,690,693,697,699,705 +0405_00078 10,11,12,13,19,20,284,285,287,309,333,345,353,375,381,407,417,421,435,441,442,444,447,453,491,517,525,536,557,580,583,600,618,638,641,661,679,680,681,685,689,690,693,697,699,705 +0405_00079 10,11,12,13,15,19,284,285,286,287,300,333,345,352,353,375,394,417,421,435,440,442,444,447,452,491,517,525,536,557,580,583,593,600,641,644,661,679,680,684,685,689,693,697,705 +0405_00080 10,11,12,13,19,20,284,285,287,309,333,345,353,375,381,407,417,421,435,441,442,444,447,453,491,517,525,536,557,580,600,618,638,641,661,679 +0405_00081 10,11,12,13,19,20,284,285,287,309,333,345,353,375,381,407,417,421,435,441,442,444,447,453,491,517,525,536,557,580,583,600,618,638,641,661,679,680,681,685 +0405_00082 10,11,12,13,19,284,285,287,333,334,342,345,353,375,417,421,431,433,435,442,444,447,491,525,536,557,580,583,600,641,661,679 +0405_00083 10,11,12,13,15,19,20,21,284,285,286,287,309,333,340,342,345,346,347,352,353,366,367,375,381,391,392,406,407,421,441,444,453,536,541,567,580,582,583,593,614,615,616,618,638,640,643,660,680,681,683,685,686,689,690,693,697,699,705 +0405_00084 10,11,12,13,19,20,284,285,287,309,333,345,353,375,381,407,417,421,435,441,442,444,447,453,491,517,525,536,557,580,583,600,618,638,641,661,679,681,685 +0405_00085 10,11,12,13,19,20,284,285,287,309,333,345,353,375,381,407,417,421,435,441,442,444,447,453,491,517,525,536,557,580,583,600,618,638,641,661,679,680,681,685,689,690,693,697,699,705 +0405_00086 10,11,12,13,19,20,284,285,287,309,333,345,353,375,381,407,421,441,444,453,536,580,583,618,638,680,681,685,689,690,693,697,699,705 +0405_00087 10,11,12,13,15,19,284,285,286,287,300,333,345,352,353,375,394,421,440,444,452,536,580,583,593,644,680,684,685,689,693,697,705 +0405_00088 10,11,12,13,15,19,284,285,286,287,300,333,345,352,353,375,394,417,421,435,440,442,444,447,452,491,517,525,536,557,580,583,593,600,641,644,661,679,680,684,685,689,693,697,705 +0405_00089 10,11,12,13,19,20,284,285,287,309,333,345,353,375,381,407,417,421,435,441,442,444,447,453,491,517,525,536,557,580,583,600,618,638,641,661,679,680,681,685,689,690,693,697,699,705 +0405_00090 10,11,12,13,15,19,20,21,284,285,286,287,309,333,340,342,345,346,347,352,353,366,367,375,381,391,392,406,407,421,441,444,453,536,541,567,580,582,583,593,614,615,616,618,638,640,643,660,680,681,683,685,686,689,690,693,697,699,705 +0405_00091 10,11,12,13,14,15,19,20,21,284,285,286,287,309,333,340,342,345,346,347,352,353,366,367,375,381,391,392,406,407,417,421,435,441,442,444,447,453,491,517,525,536,541,557,567,580,582,583,593,600,614,615,616,618,638,640,641,643,660,661,679,680,681,683,685,686,689,690,693,697,699,705 +0405_00092 10,11,12,13,19,20,144,145,179,180,183,186,187,193,284,285,287,309,333,334,335,336,340,342,345,347,353,367,375,407,417,421,431,433,435,442,444,447,491,525,536,554,557,572,580,583,600,618,638,641,642,661,672,679,680,681,685,689,690,693,697,698,699,700,705,709,710,711,712,713,777,778,798,819,840,861 +0405_00093 10,11,12,13,14,15,19,20,21,284,285,286,287,309,333,340,342,345,346,347,352,353,366,367,375,381,391,392,406,407,421,441,444,453,536,541,567,580,582,583,593,614,615,616,618,638,640,643,660,680,681,683,685,686,689,690,693,697,699,705 +0405_00094 10,11,12,13,19,20,284,285,287,309,333,345,353,375,381,407,417,421,435,441,442,444,447,453,491,517,525,536,557,580,583,600,618,638,641,661,679,680,681,685,689,690,693,697,699,705 +0405_00095 10,11,12,13,14,15,19,20,21,22,31,284,285,286,287,315,333,340,342,345,346,347,352,353,366,367,375,381,391,392,406,408,412,417,421,426,435,441,442,444,447,453,457,491,517,525,536,541,557,567,568,580,583,600,615,638,640,641,660,661,663,679,680,681,685,689,690,693,697,699,705 +0405_00096 10,11,12,13,19,20,21,179,180,256,284,285,287,333,334,336,345,347,353,356,357,367,371,372,375,381,385,406,417,421,431,435,441,442,444,447,453,471,491,494,517,521,525,536,549,553,554,557,565,571,574,575,579,580,583,585,595,596,598,600,604,605,609,615,619,620,624,635,638,641,642,656,661,665,667,669,672,673,678,679,680,681,682,685,687,688,689,690,693,697,698,699,705,709,710,711,713,756,819 +0405_00097 10,11,12,13,19,20,21,179,180,256,284,285,287,333,334,345,347,353,356,357,367,371,372,375,381,385,406,417,421,431,435,441,442,444,447,453,471,491,494,517,521,525,536,549,553,554,557,565,571,574,575,579,580,583,585,595,596,598,600,604,605,609,615,619,620,624,635,638,641,642,656,661,665,667,669,672,673,678,679,680,681,682,685,687,688,689,690,693,697,699,705,709,710,711,713,756,819 +0405_00098 10,11,12,13,19,144,145,179,180,183,186,187,193,284,285,287,333,334,335,336,342,345,353,375,417,421,431,433,435,442,444,447,491,525,536,554,557,580,583,600,641,661,672,679,680,685,689,693,697,698,705,709,710,711,712,713,777,798,819,840,861 +0405_00099 10,11,12,13,14,15,19,20,21,22,31,284,285,286,287,315,333,340,342,345,346,347,352,353,366,367,375,381,391,392,406,408,412,417,421,426,435,441,442,444,447,453,457,491,517,525,536,541,557,567,568,580,583,600,615,638,640,641,660,661,663,679,680,681,685,689,697 diff --git a/processed_data/0405/0405_fingerprints_pubchem_isomeric_success.tsv b/processed_data/0405/0405_fingerprints_pubchem_isomeric_success.tsv new file mode 100644 index 000000000..d9d12bf0d --- /dev/null +++ b/processed_data/0405/0405_fingerprints_pubchem_isomeric_success.tsv @@ -0,0 +1,100 @@ +id bits.on +0405_00001 10,11,15,19,284,285,286,287,309,345,346,347,352,353,366,367,375,391,392,407,541,567,572,660 +0405_00002 10,11,15,19,20,284,285,286,287,309,333,340,342,345,346,347,352,353,366,367,375,381,391,392,407,421,441,444,453,536,541,567,572,580,582,593,614,618,638,640,643,660,683,686 +0405_00003 10,11,19,20,21,284,285,287,309,333,340,342,345,347,353,367,407,421,437,444,449,536,568,572,580,582,583,618,638,640,643,664,680,681,682,685,687,690,693,694,706 +0405_00004 10,11,12,15,19,20,284,285,286,287,300,309,333,339,341,345,346,352,353,366,375,381,394,407,421,441,444,453,529,536,537,567,580,583,593,618,638,644,680,681,684,685,689,690,693,697,699,705 +0405_00005 10,11,15,19,20,179,181,182,284,285,286,287,300,309,333,339,341,345,346,352,353,366,381,391,393,394,407,421,441,444,453,529,536,537,541,567,580,583,593,603,614,618,638,644,657,660,680,681,684,685,690,693 +0405_00006 10,11,15,19,20,144,146,147,284,285,286,287,300,309,333,339,341,345,346,352,353,366,381,391,393,394,407,421,441,444,453,529,536,537,541,567,580,583,593,603,614,618,638,644,657,660,681,684,685,692,696 +0405_00007 10,11,12,15,16,17,19,20,21,144,146,147,151,154,179,181,182,256,257,258,259,284,285,286,287,300,309,333,340,341,342,345,346,347,352,353,356,358,359,360,366,367,374,375,376,377,378,379,380,385,387,388,389,390,391,392,394,397,398,404,406,407,417,419,432,438,439,442,443,448,450,451,454,465,473,483,485,486,488,489,492,496,500,505,507,520,522,524,531,539,541,546,548,550,556,561,567,568,570,572,573,583,586,593,594,597,602,612,613,614,615,618,622,629,637,638,639,640,655,657,658,660,663,664,675,681,682,683,684,691,692,703 +0405_00008 10,11,12,15,16,19,144,146,147,179,180,256,257,258,284,285,286,287,300,309,333,334,341,342,345,346,352,353,356,357,358,359,366,371,372,373,374,377,378,382,383,385,386,387,388,391,393,394,397,400,401,404,407,417,419,431,432,435,436,438,442,443,446,447,448,450,454,465,471,473,483,491,492,496,499,503,507,517,521,522,524,525,528,529,531,539,540,541,542,543,546,547,549,550,553,556,557,565,571,574,575,577,578,579,583,585,586,591,593,596,600,601,604,607,608,609,614,618,619,620,629,634,635,638,641,642,644,652,656,657,658,661,665,666,668,669,678,679,680,681,683,684,689,690,692,697,698,699,700,703,709,710,711,713,722,736,759,785,799,822 +0405_00009 10,11,15,19,20,34,284,285,286,287,294,300,309,333,339,341,345,346,350,352,353,354,366,369,375,381,394,407,413,421,441,444,453,508,529,536,537,567,580,587,618,638,644 +0405_00010 10,11,15,16,17,19,144,146,147,179,181,182,256,257,258,259,284,285,286,287,300,333,341,352,353,356,358,359,360,366,374,376,377,378,379,380,382,385,387,388,389,390,391,393,394,397,400,401,404,417,419,421,432,438,439,440,442,443,444,448,450,451,452,454,465,473,483,485,486,488,489,492,494,495,496,500,505,507,520,522,524,528,529,531,536,537,539,541,546,548,550,554,556,561,570,573,581,586,594,597,602,603,612,614,622,625,629,637,647,648,655,658,674,675 +0405_00011 10,11,19,20,179,180,256,284,285,287,309,333,334,342,345,347,353,356,357,367,371,372,382,383,385,407,417,421,431,435,437,442,444,447,449,471,491,494,499,517,521,525,536,542,543,549,553,554,557,565,571,574,575,579,580,583,585,591,596,598,600,604,607,609,618,619,620,624,635,638,641,642,652,656,661,665,668,669,672,673,678,679,680,681,685,689,690,693,694,705,706,709,710,711,715,778 +0405_00012 10,11,12,15,19,20,179,180,256,284,285,286,287,300,309,333,334,339,341,342,345,346,352,353,356,357,366,371,372,381,382,383,385,394,407,417,421,431,435,441,442,444,447,453,471,491,499,517,521,525,529,536,537,542,543,549,553,557,565,567,571,574,575,579,580,583,585,591,593,596,600,604,607,608,609,618,619,620,635,638,641,642,644,652,656,661,665,668,669,678,679,680,681,684,685,689,690,693,697,699,705,709,710,711,715,778 +0405_00013 10,11,15,144,146,147,284,285,286,300,333,345,346,352,366,391,393,394,529,541,593,614,644,657 +0405_00014 10,11,12,15,16,19,20,144,146,147,284,285,286,287,300,309,333,334,336,339,341,345,346,352,353,366,375,381,391,393,394,407,421,440,441,444,452,453,529,536,537,541,567,570,580,583,593,603,612,614,618,638,644,646,647,657,660,681,684,685,696,709,710 +0405_00015 10,11,12,15,19,20,21,22,179,180,182,186,256,284,285,286,287,300,309,333,340,341,342,345,347,348,352,353,356,367,368,371,372,375,377,378,381,382,383,385,391,393,394,406,407,417,421,435,438,440,441,442,444,447,450,452,453,463,465,471,477,491,496,499,503,517,521,525,536,538,542,543,546,547,549,550,553,557,564,565,566,568,571,572,574,575,579,580,582,583,585,586,590,593,595,596,600,601,604,605,606,607,608,609,611,614,615,618,619,620,621,627,629,633,634,635,638,640,641,642,643,644,646,652,656,657,658,661,662,663,664,665,666,667,669,678,679,680,681,682,683,684,685,687,690,691,693,694,701,702,706,722,785 +0405_00016 10,11,12,15,16,19,20,179,180,256,284,285,286,287,300,309,333,334,339,341,342,345,346,352,353,356,357,366,371,372,377,378,381,385,394,407,417,421,431,433,435,438,441,442,444,447,450,453,465,471,491,494,503,517,521,525,529,536,537,546,547,550,553,554,557,565,567,571,579,580,581,583,585,593,596,598,600,601,604,608,609,618,619,624,625,634,635,638,641,644,661,665,666,669,672,673,674,678,679,680,681,684,685,687,688,689,690,693,697,699,700,705,709,710,711,759,822 +0405_00017 10,19,20,284,285,287,309,333,342,345,347,353,367,407,421,433,444,463,538,572,618,640 +0405_00018 10,15,16,19,20,144,146,147,284,285,286,287,300,301,345,346,347,352,353,366,367,381,391,399,406,421,452,453,516,519,523,541,567,613,616,646,647,660 +0405_00019 10,11,12,19,20,179,180,256,284,285,287,309,333,334,345,353,356,357,371,372,381,385,407,417,421,431,435,441,442,444,447,453,471,491,517,521,525,553,554,557,565,571,574,579,583,585,596,600,604,609,619,620,635,641,661,665,668,669,672,673,678,679,680,689,709,710,711 +0405_00020 10,11,12,15,19,20,179,180,256,284,285,286,287,300,309,333,334,339,341,345,346,352,353,356,357,366,371,372,381,385,394,407,417,421,431,435,441,442,444,447,453,471,491,517,521,525,529,536,537,553,557,565,567,571,579,580,583,585,593,596,600,604,608,609,618,619,635,638,641,644,661,665,669,678,679,680,681,684,685,689,690,693,697,699,705,709,710,711 +0405_00021 10,11,12,15,19,20,21,284,285,286,287,300,309,333,334,335,340,342,345,346,347,352,353,366,367,375,381,391,393,394,407,421,440,441,444,452,453,463,529,536,538,541,567,572,580,581,593,614,618,638,639,640,644,646,647,657,660,683,687,709,712 +0405_00022 10,11,12,15,19,20,179,180,256,284,285,286,287,300,309,333,341,342,345,352,353,356,371,372,375,377,378,382,383,385,391,393,394,407,417,421,435,438,440,442,444,447,450,452,465,471,491,496,499,503,517,521,525,542,543,546,547,549,550,553,557,565,571,574,575,579,583,585,586,591,593,596,600,601,604,607,608,609,614,618,619,620,629,634,635,638,641,642,644,646,652,656,657,658,661,665,666,668,669,678,679,680,681,683,684,690,722,785 +0405_00023 10,11,12,15,16,19,20,179,180,256,284,285,286,287,300,309,333,334,339,340,341,342,345,346,347,352,353,356,357,366,367,371,372,375,382,383,385,391,393,394,406,407,417,421,431,435,440,442,444,447,452,471,477,491,499,517,521,525,529,536,541,542,543,549,553,557,565,566,567,568,571,572,574,575,579,580,583,585,590,593,595,596,598,600,604,605,607,608,609,614,615,619,620,621,627,633,635,638,639,641,642,644,652,656,657,660,661,663,664,665,667,669,678,679,680,681,684,685,689,690,693,697,705,709,710,711,715,778 +0405_00024 10,11,15,16,17,19,20,144,146,147,179,181,182,256,257,258,259,284,285,286,287,300,333,341,352,353,356,358,359,360,366,374,375,376,377,378,379,380,382,385,387,388,389,390,391,392,393,394,397,398,400,401,404,417,419,421,432,438,439,440,442,443,444,448,450,451,452,454,465,473,483,485,486,488,489,492,494,495,496,500,505,507,520,522,524,528,531,536,537,539,541,546,548,550,554,556,561,570,573,581,586,594,597,602,603,612,614,622,625,629,637,646,647,648,651,655,658,674,675 +0405_00025 10,11,12,15,19,20,21,284,285,286,287,309,333,340,342,345,346,347,352,353,366,367,375,381,391,392,406,407,421,441,444,453,536,541,567,580,582,593,614,615,616,618,638,640,643,660,683,686 +0405_00026 10,11,12,15,16,19,20,144,146,147,179,180,256,257,258,284,285,286,287,300,309,333,334,339,341,345,346,352,353,356,357,358,359,366,371,372,373,374,377,378,381,385,386,387,388,391,393,394,397,400,401,404,407,417,419,421,431,432,435,436,438,441,442,443,444,446,447,448,450,453,454,465,471,473,483,491,492,496,503,507,517,521,522,524,525,528,529,531,536,537,539,540,541,546,547,550,553,556,557,565,567,571,577,578,579,580,583,585,586,593,596,600,601,604,608,609,614,618,619,629,634,635,638,641,644,657,658,661,665,666,669,678,679,680,681,684,685,689,690,692,693,696,697,698,699,700,703,705,709,710,711,713,759,822 +0405_00027 10,11,12,15,16,144,146,147,179,181,182,256,257,258,259,284,285,286,333,334,341,345,346,352,356,357,358,359,366,371,372,373,374,375,377,385,388,391,392,397,398,404,417,419,431,432,435,436,438,442,443,446,447,448,450,454,465,471,473,483,491,492,496,503,507,517,521,522,524,525,531,539,540,541,546,547,550,553,556,557,565,571,577,578,579,583,585,586,593,594,596,600,601,604,608,609,614,619,629,634,635,641,657,658,661,665,666,669,678,679,680,684,689,697,709,710,711 +0405_00028 10,11,12,15,179,180,181,182,186,256,257,258,284,285,286,333,334,341,345,346,352,356,357,358,359,366,371,372,373,374,375,377,378,385,386,387,388,391,397,404,417,419,431,432,435,436,438,442,443,446,447,448,450,454,465,471,473,483,491,492,496,503,507,517,521,522,524,525,531,539,540,541,546,547,550,553,556,557,565,571,577,578,579,583,585,586,593,596,600,601,604,608,609,614,619,629,634,635,641,657,658,661,665,666,669,678,679,680,684,689,697,698,709,710,711,759,822 +0405_00029 10,11,12,15,16,19,20,21,284,285,286,287,300,333,334,336,339,341,345,346,352,353,366,375,381,391,393,394,421,440,441,444,452,453,529,536,537,541,567,580,583,593,603,614,638,644,646,647,657,660,681,684,685,686,692,694,695,696,703,709,710 +0405_00030 10,11,12,15,19,144,146,147,179,180,256,257,258,284,285,286,287,300,309,333,334,341,342,345,346,352,353,356,357,358,359,366,371,372,373,374,377,378,382,383,385,386,387,388,391,393,394,397,400,401,404,407,417,419,431,432,435,436,438,442,443,446,447,448,450,454,465,471,473,483,491,492,496,499,503,507,517,521,522,524,525,528,529,531,539,540,541,542,543,546,547,549,550,553,556,557,565,571,574,575,577,578,579,583,585,586,591,593,596,600,601,604,607,608,609,614,618,619,620,629,634,635,638,641,642,644,652,656,657,658,661,665,666,668,669,678,679,680,681,683,684,689,690,692,697,699,700,703,709,710,711,722,736,759,785,799,822 +0405_00031 10,11,12,15,16,19,20,21,179,180,256,284,285,286,287,300,309,333,334,339,341,345,346,352,353,356,357,366,371,372,381,385,391,393,394,407,417,421,431,435,440,441,442,444,447,452,453,471,491,517,521,525,529,536,537,541,553,557,565,567,571,579,580,583,585,593,596,598,600,603,604,608,609,614,618,619,635,638,641,644,646,647,657,660,661,665,669,678,679,680,681,684,685,686,689,692,693,694,695,696,697,705,709,710,711 +0405_00032 10,11,12,15,19,20,21,284,285,286,287,309,333,340,342,345,346,347,352,353,366,367,375,381,391,392,406,407,421,441,444,453,536,541,567,580,582,583,593,614,615,616,618,638,640,643,660,681,683,685,686 +0405_00033 10,11,12,13,15,16,17,19,20,21,179,180,184,185,186,191,192,193,256,284,285,286,287,300,309,333,334,340,341,342,345,346,347,352,353,356,357,358,359,360,366,367,371,372,375,376,377,378,380,382,385,387,388,390,391,392,393,394,397,398,400,401,404,407,417,419,421,431,432,435,438,439,440,442,443,444,447,450,451,452,454,465,471,473,483,485,486,488,489,491,495,496,500,503,505,507,520,521,522,524,525,528,531,536,537,539,540,541,546,547,548,550,553,556,557,561,565,567,568,570,571,572,573,577,578,579,581,583,585,586,593,594,596,597,600,601,603,604,608,609,612,614,618,619,629,634,635,637,638,639,640,641,646,648,651,655,657,658,660,661,664,665,666,669,675,678,679,680,681,682,683,684,689,692,697,703,709,710,711,713,717,738,756,771,780,801,819,834 +0405_00034 10,11,12,15,16,19,20,144,146,147,179,180,256,284,285,286,287,300,309,333,334,339,341,345,346,352,353,356,357,366,371,372,381,385,391,392,394,407,417,421,431,435,440,441,442,444,447,452,453,471,491,517,521,525,529,536,537,541,553,557,565,567,570,571,579,580,583,585,593,596,600,603,604,608,609,612,614,618,619,635,638,641,644,646,647,657,660,661,665,669,678,679,680,681,684,685,689,692,693,696,697,703,705,709,710,711 +0405_00035 10,11,19,20,179,180,256,284,285,287,309,333,334,342,345,353,356,357,371,372,381,382,383,385,407,417,421,431,435,441,442,444,447,453,471,491,494,499,517,521,525,536,542,543,549,553,554,557,565,571,574,575,576,579,580,582,583,585,591,596,598,600,604,607,609,618,619,620,624,626,635,638,640,641,642,643,652,656,661,665,668,669,672,673,678,679,680,681,685,689,690,693,699,705,709,710,711,757,820 +0405_00036 10,11,12,15,19,20,144,146,147,179,180,256,257,258,284,285,286,287,300,309,333,334,340,341,342,345,346,347,352,353,356,357,358,359,366,367,371,372,373,374,377,378,381,385,386,387,388,391,393,394,397,400,401,404,407,417,419,421,431,432,435,436,438,441,442,443,444,446,447,448,450,453,454,463,465,471,473,483,491,492,496,503,507,517,521,522,524,525,528,529,531,536,538,539,540,541,546,547,550,553,556,557,565,568,571,572,577,578,579,580,583,585,586,593,596,600,601,604,608,609,614,618,619,629,634,635,638,641,642,644,656,657,658,661,664,665,666,669,678,679,680,681,683,684,685,689,690,692,693,696,697,698,699,700,703,704,705,709,710,711,713,759,822 +0405_00037 10,11,12,15,16,19,144,146,147,179,180,186,187,256,257,258,260,284,285,286,287,300,333,334,341,342,345,352,353,356,357,358,359,371,372,376,377,378,380,385,387,388,390,391,393,394,397,400,401,404,417,419,421,431,432,433,435,438,442,443,444,447,450,451,454,465,471,473,483,485,486,488,489,491,494,496,500,503,505,507,517,520,521,524,525,528,531,536,539,540,546,547,548,550,553,554,556,557,561,565,570,571,573,577,579,580,583,585,586,593,596,597,598,600,601,604,608,609,612,614,619,624,629,634,635,637,641,644,655,658,661,665,666,669,672,673,675,678,679,680,684,685,686,689,693,696,697,698,705,708,709,710,711,717,738,771,780,801,834 +0405_00038 10,11,12,13,15,16,19,20,179,180,186,187,256,258,284,285,286,287,300,309,333,334,339,341,345,346,352,353,356,357,366,371,372,381,385,391,393,394,407,417,421,431,435,440,441,442,444,447,452,453,471,491,517,521,525,529,536,537,541,553,557,565,567,570,571,579,580,583,585,593,596,600,603,604,608,609,612,614,618,619,635,638,641,644,646,647,657,660,661,665,669,678,679,680,681,684,685,689,690,693,697,699,705,709,710,711 +0405_00039 10,11,12,15,19,20,21,284,285,286,287,309,333,340,342,345,346,347,352,353,366,367,375,381,391,392,406,407,417,421,435,441,442,444,447,453,491,517,525,536,541,557,567,580,582,593,600,614,615,616,618,638,640,641,643,660,661,679,683,686 +0405_00040 10,11,12,15,19,20,144,146,147,179,180,256,257,258,284,285,286,287,300,309,333,334,341,345,346,352,353,356,357,358,359,366,371,372,373,374,377,378,381,385,386,387,388,391,393,394,397,400,401,404,407,417,419,421,431,432,435,436,438,441,442,443,444,446,447,448,450,453,454,465,471,473,483,491,492,496,503,507,517,521,522,524,525,528,529,531,536,539,540,541,546,547,550,553,556,557,565,571,577,578,579,580,583,585,586,593,596,600,601,604,608,609,614,618,619,629,634,635,638,641,644,657,658,661,665,666,669,678,679,680,681,684,685,689,690,692,693,696,697,698,699,700,703,705,709,710,711,713,759,822 +0405_00041 10,11,12,13,15,19,20,21,284,285,286,287,309,333,340,342,345,346,347,352,353,366,367,375,381,391,392,406,407,417,421,435,441,442,444,447,453,491,517,525,536,541,557,567,580,582,583,593,600,614,615,616,618,638,640,641,643,660,661,679,683,686 +0405_00042 10,11,12,15,16,19,20,179,181,182,186,188,189,256,257,258,259,284,285,286,287,309,333,334,341,342,345,346,352,353,356,357,358,359,360,366,371,372,373,374,375,376,377,379,380,381,382,383,385,386,388,389,390,391,392,397,398,404,407,417,419,421,431,432,433,435,436,438,439,441,442,443,444,446,447,448,450,451,453,454,465,471,473,483,485,488,491,492,494,496,503,505,507,517,520,521,522,524,525,531,536,539,540,541,546,547,549,550,553,554,556,557,561,565,571,573,574,575,577,578,579,580,581,582,583,585,586,589,593,596,597,598,600,601,604,608,609,614,618,619,620,624,625,629,634,635,637,638,639,641,642,643,655,656,657,658,661,665,666,668,669,672,673,674,675,678,679,680,681,684,685,689,690,692,693,696,697,698,699,703,705,708,709,710,711 +0405_00043 10,11,12,13,19,20,21,144,145,179,180,183,186,187,193,284,285,287,309,333,334,335,336,338,340,342,345,347,353,367,375,407,417,421,431,433,435,442,444,447,463,491,525,536,538,554,557,572,580,583,600,618,638,640,641,661,672,679,680,681,682,685,689,690,693,694,697,698,699,700,705,706,709,710,711,712,713,777,778,798,799,819,820,840,841,861,862 +0405_00044 10,11,12,13,15,19,20,21,284,285,286,287,309,333,340,342,345,346,347,352,353,366,367,375,381,391,392,406,407,417,421,435,441,442,444,447,453,491,517,525,536,541,557,567,580,582,593,600,614,615,616,618,638,640,641,643,660,661,679,683,686 +0405_00045 10,11,12,13,15,19,20,21,284,285,286,287,309,333,340,342,345,346,347,352,353,366,367,375,381,391,392,406,407,421,441,444,453,536,541,567,580,582,583,593,614,615,616,618,638,640,643,660,680,681,683,685,686,689,690,693,697,699,705 +0405_00046 10,11,12,13,15,19,20,21,284,285,286,287,309,333,340,342,345,346,347,352,353,366,367,375,381,391,392,406,407,417,421,435,441,442,444,447,453,491,517,525,536,541,557,567,580,582,583,593,600,614,615,616,618,638,640,641,643,660,661,679,680,683,686 +0405_00047 10,11,12,13,15,19,20,21,144,145,179,180,186,187,193,194,284,285,286,287,300,309,333,334,335,336,340,342,345,346,347,352,353,366,367,375,381,391,393,394,407,421,440,441,444,452,453,529,536,537,541,567,568,572,580,583,593,603,614,618,638,644,646,647,657,660,664,680,681,682,684,685,689,690,691,693,697,698,699,700,702,705,709,710,711,712,713,777,778,798,799,819,820,825,840,861 +0405_00048 10,11,12,13,14,15,16,17,19,20,21,144,146,147,149,150,151,153,154,156,157,158,165,256,257,258,259,284,285,286,287,300,309,333,334,341,345,352,353,356,357,358,359,375,377,381,385,388,391,393,394,397,400,401,404,407,417,419,421,431,432,435,438,440,441,442,443,444,447,450,452,453,454,465,471,473,483,491,496,503,507,517,521,524,525,528,531,536,539,540,546,550,553,554,556,557,565,571,578,579,580,583,585,586,593,596,601,604,608,609,614,618,629,634,635,638,641,644,646,657,658,661,665,666,669,672,678,679,680,681,684,685,689,690,692,693,696,699,700,703,704,705,708,709,710,711,713 +0405_00049 10,11,12,13,15,19,20,21,284,285,286,287,309,333,340,342,345,346,347,352,353,366,367,375,381,391,392,406,407,417,421,435,441,442,444,447,453,491,517,525,536,541,557,567,580,582,583,593,600,614,615,616,618,638,640,641,643,660,661,679,680,681,683,685,686,689 +0405_00050 10,11,12,13,15,19,20,21,144,145,179,180,186,187,193,194,284,285,286,287,300,309,333,334,335,336,340,342,345,346,347,352,353,366,367,375,381,391,393,394,407,421,440,441,444,452,453,529,536,537,541,567,572,580,583,593,603,614,618,638,644,646,647,657,660,680,681,684,685,689,690,693,697,698,699,700,705,709,710,711,712,713,777,778,798,799,819,820,840,861 +0405_00051 10,11,12,13,15,19,20,21,284,285,286,287,309,333,340,342,345,346,347,352,353,366,367,375,381,391,392,406,407,417,421,435,441,442,444,447,453,491,517,525,536,541,557,567,580,582,583,593,600,614,615,616,618,638,640,641,643,660,661,679,680,681,683,685,686,689,690,693,697,699,705 +0405_00052 10,11,12,13,15,19,20,21,284,285,286,287,309,333,340,342,345,346,347,352,353,366,367,375,381,391,392,406,407,417,421,435,441,442,444,447,453,491,517,525,536,541,557,565,567,580,582,583,593,600,614,615,616,618,638,640,641,643,660,661,665,679,680,681,683,685,686,689,690,693,699,705 +0405_00053 10,11,12,13,15,19,20,284,285,286,287,300,309,333,339,340,341,342,345,346,347,352,353,366,367,375,394,407,529,567,572,583,593,618,638,640,644,680,681,684,689,690,697,699 +0405_00054 10,11,12,13,15,19,20,21,284,285,286,287,309,333,340,342,345,346,347,352,353,366,367,375,381,391,392,406,407,417,421,435,441,442,444,447,453,491,517,525,536,541,557,567,580,582,583,593,600,614,615,616,618,638,640,641,643,660,661,679,680,681,683,685,686,689,690,693,697,699,705 +0405_00055 10,11,12,13,15,19,20,21,31,284,285,286,287,300,309,315,333,339,340,341,342,345,346,347,352,353,366,367,375,394,407,408,412,417,426,435,442,447,457,491,517,525,529,557,567,572,574,583,600,618,620,638,640,641,644,661,668,679,680,689,697 +0405_00056 10,11,12,13,15,19,20,21,284,285,286,287,309,333,340,342,345,346,347,352,353,366,367,375,381,391,392,406,407,417,421,435,441,442,444,447,453,491,517,525,536,541,557,567,580,582,583,593,600,614,615,616,618,638,640,641,643,660,661,679,680,683,686,689,697 +0405_00057 10,11,12,13,19,20,21,144,145,179,180,186,187,193,194,284,285,287,309,333,334,335,336,340,342,345,347,353,367,375,381,407,421,441,444,453,536,572,580,583,618,638,680,681,685,689,690,693,697,698,699,700,705,709,710,711,712,713,777,778,798,799,819,820,840,861 +0405_00058 10,11,12,13,15,19,20,21,284,285,286,287,309,333,340,342,345,346,347,352,353,366,367,375,381,391,392,406,407,421,441,444,453,536,541,567,580,582,583,593,614,615,616,618,638,640,643,660,680,681,683,685,686,689,690,693,697,699,705 +0405_00059 10,11,12,13,15,19,20,21,284,285,286,287,309,333,340,342,345,346,347,352,353,366,367,375,381,391,392,406,407,421,441,444,453,536,541,567,580,582,583,593,614,615,616,618,638,640,643,660,680,681,683,685,686,689,690,693,697,699,705 +0405_00060 10,11,12,19,20,21,179,180,256,284,285,287,309,333,334,340,342,345,347,353,356,357,367,371,372,381,382,383,385,407,417,421,431,435,441,442,444,447,453,463,471,491,499,517,521,525,536,538,542,543,545,549,553,557,565,568,571,572,574,575,579,580,583,585,591,596,598,600,604,607,609,618,619,620,632,635,638,641,642,652,656,661,664,665,668,669,678,679,680,681,682,685,689,690,691,693,694,697,699,700,702,705,706,709,710,711,715,736,762,778,799,825 +0405_00061 10,11,12,13,15,19,20,21,284,285,286,287,309,333,340,342,345,346,347,352,353,366,367,375,381,391,392,406,407,417,421,435,441,442,444,447,453,491,517,525,536,541,557,567,580,582,583,593,600,614,615,616,618,638,640,641,643,660,661,679,680,681,683,685,686,689,690,693,697,699,705 +0405_00062 10,11,12,13,15,19,20,21,31,284,285,286,287,309,315,333,340,342,345,346,347,352,353,366,367,375,381,391,392,406,407,408,412,421,426,441,444,453,457,536,541,567,568,572,580,583,615,638,640,660,663,664,680,681,685,689,690,693,697,699,705 +0405_00063 10,11,12,13,15,19,20,21,284,285,286,287,309,333,340,342,345,346,347,352,353,366,367,375,381,391,392,406,407,417,421,435,441,442,444,447,453,491,517,525,536,541,557,565,567,580,582,583,593,600,614,615,616,618,638,640,641,643,660,661,665,679,680,681,683,685,686,689,690,693,697,699,705 +0405_00064 10,11,12,13,15,19,20,21,31,284,285,286,287,309,315,333,340,342,345,346,347,352,353,366,367,375,391,392,406,407,408,412,417,426,435,442,447,457,491,517,525,541,557,567,568,572,583,600,615,638,640,641,660,661,663,664,679,680,681,689,690,697,699 +0405_00065 10,11,12,13,15,19,20,21,284,285,286,287,309,333,340,342,345,346,347,352,353,366,367,375,381,391,392,406,407,417,421,435,441,442,444,447,453,491,517,525,536,541,557,567,580,582,583,593,600,614,615,616,618,638,640,641,643,660,661,679,680,681,683,685,686,689,690,693,697,699,705 +0405_00066 10,11,12,13,15,19,20,21,31,284,285,286,287,309,315,333,340,342,345,346,347,352,353,366,367,375,391,392,406,407,408,412,426,457,541,567,568,572,583,615,638,640,660,663,664,680,681,689,690,697,699 +0405_00067 10,11,12,13,19,20,21,179,180,256,284,285,287,333,334,345,347,353,356,357,367,371,372,375,381,385,406,417,421,431,435,441,442,444,447,453,471,491,494,517,521,525,536,549,553,554,557,565,571,574,575,579,580,583,585,595,596,598,600,604,605,609,615,619,620,624,635,638,641,642,656,661,665,667,669,672,673,678,679,680,681,682,685,687,688,689,690,693,697,699,705,709,710,711,713,756,819 +0405_00068 10,11,12,13,15,19,20,21,31,284,285,286,287,309,315,333,340,342,345,346,347,352,353,366,367,375,381,391,392,406,407,408,412,417,421,426,435,441,442,444,447,453,457,491,517,525,536,541,557,567,568,572,580,583,600,615,638,640,641,660,661,663,664,679,680,681,685,689,690,693,697,699,705 +0405_00069 10,11,12,13,15,19,20,21,284,285,286,287,309,333,340,342,345,346,347,352,353,366,367,375,381,391,392,406,407,417,421,435,441,442,444,447,453,491,517,525,536,541,557,567,580,582,583,593,600,614,615,616,618,638,640,641,643,660,661,679,680,681,683,685,686,689,690,693,697,699,705 +0405_00070 10,11,12,13,15,19,20,284,285,286,287,300,309,333,345,346,347,352,353,366,367,375,391,393,394,407,421,440,444,452,529,536,541,567,572,580,583,593,614,644,646,647,657,660,680,684,685,689,693,697,705 +0405_00071 10,11,12,13,15,19,20,21,31,284,285,286,287,309,315,333,340,342,345,346,347,352,353,366,367,375,381,391,392,406,407,408,412,421,426,441,444,453,457,536,541,567,568,572,580,583,615,638,640,660,663,664,680,681,685,689,690,693,697,699,705 +0405_00072 10,11,12,13,15,19,284,285,286,287,300,333,345,352,353,375,394,421,440,444,452,536,580,583,593,644,680,684,685,689,693,697,705 +0405_00073 10,11,12,13,15,19,20,284,285,286,287,300,309,333,345,346,347,352,353,366,367,375,391,393,394,407,417,421,435,440,442,444,447,452,491,517,525,529,536,541,557,567,572,580,583,593,600,614,641,644,646,647,657,660,661,679,680,684,685,689,693,697,705 +0405_00074 10,11,12,13,19,20,21,284,285,287,309,333,340,342,345,347,353,367,375,381,406,407,417,421,435,441,442,444,447,453,491,517,525,536,557,568,572,580,583,600,615,618,638,640,641,661,663,664,679,680,681,685,689,690,693,697,699,705 +0405_00075 10,11,12,13,19,20,284,285,287,309,333,345,353,375,381,407,417,421,435,441,442,444,447,453,491,517,525,536,557,580,583,600,618,638,641,661,679,680,681,685,689,690,693,697,699,705 +0405_00076 10,11,12,13,19,20,179,180,183,186,190,193,284,285,287,309,333,334,335,336,345,353,375,381,407,417,421,431,435,441,442,444,447,453,491,525,536,557,565,580,583,600,618,638,641,661,665,679,680,681,685,689,690,693,697,698,699,700,705,709,710,711,712,713,798,819 +0405_00077 10,11,12,13,15,19,20,21,284,285,286,287,309,333,340,342,345,346,347,352,353,366,367,375,381,391,392,406,407,421,441,444,453,536,541,567,580,582,583,593,614,615,616,618,638,640,643,660,680,681,683,685,686,689,690,693,697,699,705 +0405_00078 10,11,12,13,19,20,284,285,287,309,333,345,353,375,381,407,417,421,435,441,442,444,447,453,491,517,525,536,557,580,583,600,618,638,641,661,679,680,681,685,689,690,693,697,699,705 +0405_00079 10,11,12,13,15,19,284,285,286,287,300,333,345,352,353,375,394,417,421,435,440,442,444,447,452,491,517,525,536,557,580,583,593,600,641,644,661,679,680,684,685,689,693,697,705 +0405_00080 10,11,12,13,19,20,284,285,287,309,333,345,353,375,381,407,417,421,435,441,442,444,447,453,491,517,525,536,557,580,600,618,638,641,661,679 +0405_00081 10,11,12,13,19,20,284,285,287,309,333,345,353,375,381,407,417,421,435,441,442,444,447,453,491,517,525,536,557,580,583,600,618,638,641,661,679,680,681,685 +0405_00082 10,11,12,13,19,284,285,287,333,334,342,345,353,375,417,421,431,433,435,442,444,447,491,525,536,557,580,583,600,641,661,679 +0405_00083 10,11,12,13,15,19,20,21,284,285,286,287,309,333,340,342,345,346,347,352,353,366,367,375,381,391,392,406,407,421,441,444,453,536,541,567,580,582,583,593,614,615,616,618,638,640,643,660,680,681,683,685,686,689,690,693,697,699,705 +0405_00084 10,11,12,13,19,20,284,285,287,309,333,345,353,375,381,407,417,421,435,441,442,444,447,453,491,517,525,536,557,580,583,600,618,638,641,661,679,681,685 +0405_00085 10,11,12,13,19,20,284,285,287,309,333,345,353,375,381,407,417,421,435,441,442,444,447,453,491,517,525,536,557,580,583,600,618,638,641,661,679,680,681,685,689,690,693,697,699,705 +0405_00086 10,11,12,13,19,20,284,285,287,309,333,345,353,375,381,407,421,441,444,453,536,580,583,618,638,680,681,685,689,690,693,697,699,705 +0405_00087 10,11,12,13,15,19,284,285,286,287,300,333,345,352,353,375,394,421,440,444,452,536,580,583,593,644,680,684,685,689,693,697,705 +0405_00088 10,11,12,13,15,19,284,285,286,287,300,333,345,352,353,375,394,417,421,435,440,442,444,447,452,491,517,525,536,557,580,583,593,600,641,644,661,679,680,684,685,689,693,697,705 +0405_00089 10,11,12,13,19,20,284,285,287,309,333,345,353,375,381,407,417,421,435,441,442,444,447,453,491,517,525,536,557,580,583,600,618,638,641,661,679,680,681,685,689,690,693,697,699,705 +0405_00090 10,11,12,13,15,19,20,21,284,285,286,287,309,333,340,342,345,346,347,352,353,366,367,375,381,391,392,406,407,421,441,444,453,536,541,567,580,582,583,593,614,615,616,618,638,640,643,660,680,681,683,685,686,689,690,693,697,699,705 +0405_00091 10,11,12,13,14,15,19,20,21,284,285,286,287,309,333,340,342,345,346,347,352,353,366,367,375,381,391,392,406,407,417,421,435,441,442,444,447,453,491,517,525,536,541,557,567,580,582,583,593,600,614,615,616,618,638,640,641,643,660,661,679,680,681,683,685,686,689,690,693,697,699,705 +0405_00092 10,11,12,13,19,20,144,145,179,180,183,186,187,193,284,285,287,309,333,334,335,336,340,342,345,347,353,367,375,407,417,421,431,433,435,442,444,447,491,525,536,554,557,572,580,583,600,618,638,641,642,661,672,679,680,681,685,689,690,693,697,698,699,700,705,709,710,711,712,713,777,778,798,819,840,861 +0405_00093 10,11,12,13,14,15,19,20,21,284,285,286,287,309,333,340,342,345,346,347,352,353,366,367,375,381,391,392,406,407,421,441,444,453,536,541,567,580,582,583,593,614,615,616,618,638,640,643,660,680,681,683,685,686,689,690,693,697,699,705 +0405_00094 10,11,12,13,19,20,284,285,287,309,333,345,353,375,381,407,417,421,435,441,442,444,447,453,491,517,525,536,557,580,583,600,618,638,641,661,679,680,681,685,689,690,693,697,699,705 +0405_00095 10,11,12,13,14,15,19,20,21,22,31,284,285,286,287,315,333,340,342,345,346,347,352,353,366,367,375,381,391,392,406,408,412,417,421,426,435,441,442,444,447,453,457,491,517,525,536,541,557,567,568,580,583,600,615,638,640,641,660,661,663,679,680,681,685,689,690,693,697,699,705 +0405_00096 10,11,12,13,19,20,21,179,180,256,284,285,287,333,334,336,345,347,353,356,357,367,371,372,375,381,385,406,417,421,431,435,441,442,444,447,453,471,491,494,517,521,525,536,549,553,554,557,565,571,574,575,579,580,583,585,595,596,598,600,604,605,609,615,619,620,624,635,638,641,642,656,661,665,667,669,672,673,678,679,680,681,682,685,687,688,689,690,693,697,698,699,705,709,710,711,713,756,819 +0405_00097 10,11,12,13,19,20,21,179,180,256,284,285,287,333,334,345,347,353,356,357,367,371,372,375,381,385,406,417,421,431,435,441,442,444,447,453,471,491,494,517,521,525,536,549,553,554,557,565,571,574,575,579,580,583,585,595,596,598,600,604,605,609,615,619,620,624,635,638,641,642,656,661,665,667,669,672,673,678,679,680,681,682,685,687,688,689,690,693,697,699,705,709,710,711,713,756,819 +0405_00098 10,11,12,13,19,144,145,179,180,183,186,187,193,284,285,287,333,334,335,336,342,345,353,375,417,421,431,433,435,442,444,447,491,525,536,554,557,580,583,600,641,661,672,679,680,685,689,693,697,698,705,709,710,711,712,713,777,798,819,840,861 +0405_00099 10,11,12,13,14,15,19,20,21,22,31,284,285,286,287,315,333,340,342,345,346,347,352,353,366,367,375,381,391,392,406,408,412,417,421,426,435,441,442,444,447,453,457,491,517,525,536,541,557,567,568,580,583,600,615,638,640,641,660,661,663,679,680,681,685,689,697 diff --git a/processed_data/0405/0405_gradient.tsv b/processed_data/0405/0405_gradient.tsv new file mode 100644 index 000000000..90c2f9b95 --- /dev/null +++ b/processed_data/0405/0405_gradient.tsv @@ -0,0 +1,5 @@ +t [min] flow rate [ml/min] A [%] B [%] +0 0.35 95 5 +1 0.35 95 5 +24 0.35 0 100 +28 0.35 0 100 diff --git a/processed_data/0405/0405_info.tsv b/processed_data/0405/0405_info.tsv new file mode 100644 index 000000000..cc63a9e9f --- /dev/null +++ b/processed_data/0405/0405_info.tsv @@ -0,0 +1,2 @@ +id url source comment authors name missing information mail +0405 10.1038/s41596-020-0341-5 Submitted by Fangyuan Sun Fujian Zheng, Xinjie Zhao, Zhongda Zeng, Lichao Wang, Wangjie Lv, Qingqing Wang & Guowang Xu ROASMI_51 diff --git a/processed_data/0405/0405_metadata.tsv b/processed_data/0405/0405_metadata.tsv new file mode 100644 index 000000000..665387e73 --- /dev/null +++ b/processed_data/0405/0405_metadata.tsv @@ -0,0 +1,2 @@ +id column.name column.usp.code column.length column.id column.particle.size column.temperature column.flowrate column.t0 eluent.A.h2o eluent.A.meoh eluent.A.acn eluent.A.iproh eluent.A.acetone eluent.A.hex eluent.A.chcl3 eluent.A.ch2cl2 eluent.A.hept eluent.A.formic eluent.A.formic.unit eluent.A.acetic eluent.A.acetic.unit eluent.A.trifluoroacetic eluent.A.trifluoroacetic.unit eluent.A.phosphor eluent.A.phosphor.unit eluent.A.nh4ac eluent.A.nh4ac.unit eluent.A.nh4form eluent.A.nh4form.unit eluent.A.nh4carb eluent.A.nh4carb.unit eluent.A.nh4bicarb eluent.A.nh4bicarb.unit eluent.A.nh4f eluent.A.nh4f.unit eluent.A.nh4oh eluent.A.nh4oh.unit eluent.A.trieth eluent.A.trieth.unit eluent.A.triprop eluent.A.triprop.unit eluent.A.tribut eluent.A.tribut.unit eluent.A.nndimethylhex eluent.A.nndimethylhex.unit eluent.A.medronic eluent.A.medronic.unit eluent.A.pH eluent.B.h2o eluent.B.meoh eluent.B.acn eluent.B.iproh eluent.B.acetone eluent.B.hex eluent.B.chcl3 eluent.B.ch2cl2 eluent.B.hept eluent.B.formic eluent.B.formic.unit eluent.B.acetic eluent.B.acetic.unit eluent.B.trifluoroacetic eluent.B.trifluoroacetic.unit eluent.B.phosphor eluent.B.phosphor.unit eluent.B.nh4ac eluent.B.nh4ac.unit eluent.B.nh4form eluent.B.nh4form.unit eluent.B.nh4carb eluent.B.nh4carb.unit eluent.B.nh4bicarb eluent.B.nh4bicarb.unit eluent.B.nh4f eluent.B.nh4f.unit eluent.B.nh4oh eluent.B.nh4oh.unit eluent.B.trieth eluent.B.trieth.unit eluent.B.triprop eluent.B.triprop.unit eluent.B.tribut eluent.B.tribut.unit eluent.B.nndimethylhex eluent.B.nndimethylhex.unit eluent.B.medronic eluent.B.medronic.unit eluent.B.pH eluent.C.h2o eluent.C.meoh eluent.C.acn eluent.C.iproh eluent.C.acetone eluent.C.hex eluent.C.chcl3 eluent.C.ch2cl2 eluent.C.hept eluent.C.formic eluent.C.formic.unit eluent.C.acetic eluent.C.acetic.unit eluent.C.trifluoroacetic eluent.C.trifluoroacetic.unit eluent.C.phosphor eluent.C.phosphor.unit eluent.C.nh4ac eluent.C.nh4ac.unit eluent.C.nh4form eluent.C.nh4form.unit eluent.C.nh4carb eluent.C.nh4carb.unit eluent.C.nh4bicarb eluent.C.nh4bicarb.unit eluent.C.nh4f eluent.C.nh4f.unit eluent.C.nh4oh eluent.C.nh4oh.unit eluent.C.trieth eluent.C.trieth.unit eluent.C.triprop eluent.C.triprop.unit eluent.C.tribut eluent.C.tribut.unit eluent.C.nndimethylhex eluent.C.nndimethylhex.unit eluent.C.medronic eluent.C.medronic.unit eluent.C.pH eluent.D.h2o eluent.D.meoh eluent.D.acn eluent.D.iproh eluent.D.acetone eluent.D.hex eluent.D.chcl3 eluent.D.ch2cl2 eluent.D.hept eluent.D.formic eluent.D.formic.unit eluent.D.acetic eluent.D.acetic.unit eluent.D.trifluoroacetic eluent.D.trifluoroacetic.unit eluent.D.phosphor eluent.D.phosphor.unit eluent.D.nh4ac eluent.D.nh4ac.unit eluent.D.nh4form eluent.D.nh4form.unit eluent.D.nh4carb eluent.D.nh4carb.unit eluent.D.nh4bicarb eluent.D.nh4bicarb.unit eluent.D.nh4f eluent.D.nh4f.unit eluent.D.nh4oh eluent.D.nh4oh.unit eluent.D.trieth eluent.D.trieth.unit eluent.D.triprop eluent.D.triprop.unit eluent.D.tribut eluent.D.tribut.unit eluent.D.nndimethylhex eluent.D.nndimethylhex.unit eluent.D.medronic eluent.D.medronic.unit eluent.D.pH gradient.start.A gradient.start.B gradient.start.C gradient.start.D gradient.end.A gradient.end.B gradient.end.C gradient.end.D +0405 Waters ACQUITY UPLC BEH C8 L7 100 2.1 1.7 50 0.35 0.63 100 0 0 0 0 0 0 0 0 0.1 % 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 100 0 0 0 0 0 0 0.1 % 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 95 5 0 0 0 100 0 0 diff --git a/processed_data/0405/0405_report_canonical.pdf b/processed_data/0405/0405_report_canonical.pdf new file mode 100644 index 000000000..e760a1e9a Binary files /dev/null and b/processed_data/0405/0405_report_canonical.pdf differ diff --git a/processed_data/0405/0405_report_isomeric.pdf b/processed_data/0405/0405_report_isomeric.pdf new file mode 100644 index 000000000..2ca691840 Binary files /dev/null and b/processed_data/0405/0405_report_isomeric.pdf differ diff --git a/processed_data/0405/0405_rtdata_canonical_success.tsv b/processed_data/0405/0405_rtdata_canonical_success.tsv new file mode 100644 index 000000000..6bed341eb --- /dev/null +++ b/processed_data/0405/0405_rtdata_canonical_success.tsv @@ -0,0 +1,100 @@ +id name formula rt smiles.std inchi.std inchikey.std classyfire.kingdom classyfire.superclass classyfire.class classyfire.subclass classyfire.level5 classyfire.level6 comment +0405_00001 C5H14NO 0.75 C[N+](C)(C)CCO InChI=1S/C5H14NO/c1-6(2,3)4-5-7/h7H,4-5H2,1-3H3/q+1 OEYIOHPDSNJKLS-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic nitrogen compounds (CHEMONTID:0004707) Organonitrogen compounds (CHEMONTID:0000278) Quaternary ammonium salts (CHEMONTID:0000503) Cholines (CHEMONTID:0001012) NA (NA) +0405_00002 C7H15NO3 0.766666667 C[N+](C)(C)CC(CC(=O)[O-])O InChI=1S/C7H15NO3/c1-8(2,3)5-6(9)4-7(10)11/h6,9H,4-5H2,1-3H3 PHIQHXFUZVPYII-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic nitrogen compounds (CHEMONTID:0004707) Organonitrogen compounds (CHEMONTID:0000278) Quaternary ammonium salts (CHEMONTID:0000503) Carnitines (CHEMONTID:0001609) NA (NA) +0405_00003 C6H12O5 0.783333333 C(C=O)C(C(C(CO)O)O)O InChI=1S/C6H12O5/c7-2-1-4(9)6(11)5(10)3-8/h2,4-6,8-11H,1,3H2 VRYALKFFQXWPIH-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Fatty Acyls (CHEMONTID:0003909) Fatty alcohols (CHEMONTID:0001334) NA (NA) NA (NA) +0405_00004 C8H17NO2 0.8 CCCCCCC(C(=O)O)N InChI=1S/C8H17NO2/c1-2-3-4-5-6-7(9)8(10)11/h7H,2-6,9H2,1H3,(H,10,11) AKVBCGQVQXPRLD-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0405_00005 C6H11NO2 0.816666667 C1CCNC(C1)C(=O)O InChI=1S/C6H11NO2/c8-6(9)5-3-1-2-4-7-5/h5,7H,1-4H2,(H,8,9) HXEACLLIILLPRG-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0405_00006 C5H9NO2 0.9 C1CC(NC1)C(=O)O InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8) ONIBWKKTOPOVIA-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0405_00007 C11H15N5O4 1 CN1C=NC2=C(C1=N)N=CN2C3C(C(C(O3)CO)O)O InChI=1S/C11H15N5O4/c1-15-3-14-10-6(9(15)12)13-4-16(10)11-8(19)7(18)5(2-17)20-11/h3-5,7-8,11-12,17-19H,2H2,1H3 GFYLSDSUCHVORB-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Nucleosides, nucleotides, and analogues (CHEMONTID:0000289) Purine nucleosides (CHEMONTID:0000479) NA (NA) NA (NA) NA (NA) +0405_00008 C10H12N2O 1.016666667 C1=CC2=C(C=C1O)C(=CN2)CCN InChI=1S/C10H12N2O/c11-4-3-7-6-12-10-2-1-8(13)5-9(7)10/h1-2,5-6,12-13H,3-4,11H2 QZAYGJVTTNCVMB-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Indoles and derivatives (CHEMONTID:0000211) Tryptamines and derivatives (CHEMONTID:0000183) Serotonins (CHEMONTID:0001637) NA (NA) +0405_00009 C5H11NO2S 1.016666667 CSCCC(C(=O)O)N InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8) FFEARJCKVFRZRR-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0405_00010 C5H4N4O 1.016666667 C1=NC2=C(N1)C(=O)NC=N2 InChI=1S/C5H4N4O/c10-5-3-4(7-1-6-3)8-2-9-5/h1-2H,(H2,6,7,8,9,10) FDGQSTZJBFJUBT-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Imidazopyrimidines (CHEMONTID:0001797) Purines and purine derivatives (CHEMONTID:0000245) Purinones (CHEMONTID:0000597) Hypoxanthines (CHEMONTID:0000246) +0405_00011 C7H6O2 1.033333333 C1=CC(=CC=C1C=O)O InChI=1S/C7H6O2/c8-5-6-1-3-7(9)4-2-6/h1-5,9H RGHHSNMVTDWUBI-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbonyl compounds (CHEMONTID:0001831) Aldehydes (CHEMONTID:0000124) Aryl-aldehydes (CHEMONTID:0003213) +0405_00012 C9H11NO3 1.033333333 C1=CC(=CC=C1CC(C(=O)O)N)O InChI=1S/C9H11NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13) OUYCCCASQSFEME-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0405_00013 C4H9N 1.033333333 C1CCNC1 InChI=1S/C4H9N/c1-2-4-5-3-1/h5H,1-4H2 RWRDLPDLKQPQOW-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Pyrrolidines (CHEMONTID:0000218) NA (NA) NA (NA) NA (NA) +0405_00014 C11H20N2O3 1.116666667 CC(C)CC(C(=O)O)NC(=O)C1CCCN1 InChI=1S/C11H20N2O3/c1-7(2)6-9(11(15)16)13-10(14)8-4-3-5-12-8/h7-9,12H,3-6H2,1-2H3,(H,13,14)(H,15,16) ZKQOUHVVXABNDG-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Peptides (CHEMONTID:0000348) Dipeptides (CHEMONTID:0004830) +0405_00015 C14H17NO8 1.216666667 CC(=O)NC1=CC=C(C=C1)OC2C(C(C(C(O2)C(=O)O)O)O)O InChI=1S/C14H17NO8/c1-6(16)15-7-2-4-8(5-3-7)22-14-11(19)9(17)10(18)12(23-14)13(20)21/h2-5,9-12,14,17-19H,1H3,(H,15,16)(H,20,21) IPROLSVTVHAQLE-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbohydrates and carbohydrate conjugates (CHEMONTID:0000011) Glycosyl compounds (CHEMONTID:0002105) Phenolic glycosides (CHEMONTID:0004165) +0405_00016 C10H12N2O3 1.533333333 C1=CC=C(C(=C1)C(=O)CC(C(=O)O)N)N InChI=1S/C10H12N2O3/c11-7-4-2-1-3-6(7)9(13)5-8(12)10(14)15/h1-4,8H,5,11-12H2,(H,14,15) YGPSJZOEDVAXAB-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbonyl compounds (CHEMONTID:0001831) Ketones (CHEMONTID:0000118) Aryl ketones (CHEMONTID:0003670) +0405_00017 C3H6O3 1.6 C(C(=O)CO)O InChI=1S/C3H6O3/c4-1-3(6)2-5/h4-5H,1-2H2 RXKJFZQQPQGTFL-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbohydrates and carbohydrate conjugates (CHEMONTID:0000011) Monosaccharides (CHEMONTID:0001540) NA (NA) +0405_00018 C3H6N2O2 1.6 C1COC(=O)N1N InChI=1S/C3H6N2O2/c4-5-1-2-7-3(5)6/h1-2,4H2 KYCJNIUHWNJNCT-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Azolidines (CHEMONTID:0002491) Oxazolidines (CHEMONTID:0000108) Oxazolidinones (CHEMONTID:0000196) NA (NA) +0405_00019 C9H8O2 1.6 C1=CC=C(C=C1)C=CC(=O)O InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11) WBYWAXJHAXSJNI-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Cinnamic acids and derivatives (CHEMONTID:0000476) Cinnamic acids (CHEMONTID:0002504) NA (NA) NA (NA) +0405_00020 C9H11NO2 1.633333333 C1=CC=C(C=C1)CC(C(=O)O)N InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12) COLNVLDHVKWLRT-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0405_00021 C9H17NO5 1.916666667 CC(C)(CO)C(C(=O)NCCC(=O)O)O InChI=1S/C9H17NO5/c1-9(2,5-11)7(14)8(15)10-4-3-6(12)13/h7,11,14H,3-5H2,1-2H3,(H,10,15)(H,12,13) GHOKWGTUZJEAQD-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Beta amino acids and derivatives (CHEMONTID:0001878) +0405_00022 C8H9NO2 1.983333333 CC(=O)NC1=CC=C(C=C1)O InChI=1S/C8H9NO2/c1-6(10)9-7-2-4-8(11)5-3-7/h2-5,11H,1H3,(H,9,10) RZVAJINKPMORJF-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Phenols (CHEMONTID:0000134) 1-hydroxy-2-unsubstituted benzenoids (CHEMONTID:0004646) NA (NA) NA (NA) +0405_00023 C14H22N2O3 2.033333333 CC(C)NCC(COC1=CC=C(C=C1)CC(=O)N)O InChI=1S/C14H22N2O3/c1-10(2)16-8-12(17)9-19-13-5-3-11(4-6-13)7-14(15)18/h3-6,10,12,16-17H,7-9H2,1-2H3,(H2,15,18) METKIMKYRPQLGS-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Phenylacetamides (CHEMONTID:0002363) NA (NA) NA (NA) +0405_00024 C7H8N4O2 2.283333333 CN1C=NC2=C1C(=O)N(C(=O)N2)C InChI=1S/C7H8N4O2/c1-10-3-8-5-4(10)6(12)11(2)7(13)9-5/h3H,1-2H3,(H,9,13) QUNWUDVFRNGTCO-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Imidazopyrimidines (CHEMONTID:0001797) Purines and purine derivatives (CHEMONTID:0000245) Xanthines (CHEMONTID:0000247) NA (NA) +0405_00025 C11H22NO4 2.283333333 CCCC(=O)OC(CC(=O)O)C[N+](C)(C)C InChI=1S/C11H21NO4/c1-5-6-11(15)16-9(7-10(13)14)8-12(2,3)4/h9H,5-8H2,1-4H3/p+1 QWYFHHGCZUCMBN-UHFFFAOYSA-O Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Fatty Acyls (CHEMONTID:0003909) Fatty acid esters (CHEMONTID:0000324) Acyl carnitines (CHEMONTID:0001095) NA (NA) +0405_00026 C11H12N2O2 2.466666667 C1=CC=C2C(=C1)C(=CN2)CC(C(=O)O)N InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15) QIVBCDIJIAJPQS-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Indoles and derivatives (CHEMONTID:0000211) Indolyl carboxylic acids and derivatives (CHEMONTID:0001290) NA (NA) NA (NA) +0405_00027 C10H10N2 2.466666667 CN1C=CC=C1C2=CN=CC=C2 InChI=1S/C10H10N2/c1-12-7-3-5-10(12)9-4-2-6-11-8-9/h2-8H,1H3 RYFOJXFXERAMLS-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Pyridines and derivatives (CHEMONTID:0000089) NA (NA) NA (NA) NA (NA) +0405_00028 C10H9N 2.466666667 CC1=CC2=CC=CC=C2N=C1 InChI=1S/C10H9N/c1-8-6-9-4-2-3-5-10(9)11-7-8/h2-7H,1H3 DTBDAFLSBDGPEA-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Quinolines and derivatives (CHEMONTID:0001253) NA (NA) NA (NA) NA (NA) +0405_00029 C11H19N2O5 3.05 CC(C)CC(C(=O)[O-])NC(=O)CCC(C(=O)[O-])[NH3+] InChI=1S/C11H20N2O5/c1-6(2)5-8(11(17)18)13-9(14)4-3-7(12)10(15)16/h6-8H,3-5,12H2,1-2H3,(H,13,14)(H,15,16)(H,17,18)/p-1 MYFMARDICOWMQP-UHFFFAOYSA-M Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Peptides (CHEMONTID:0000348) Dipeptides (CHEMONTID:0004830) +0405_00030 C8H7NO 3.233333333 C1=CC2=C(C=CN2)C=C1O InChI=1S/C8H7NO/c10-7-1-2-8-6(5-7)3-4-9-8/h1-5,9-10H LMIQERWZRIFWNZ-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Indoles and derivatives (CHEMONTID:0000211) Hydroxyindoles (CHEMONTID:0004162) NA (NA) NA (NA) +0405_00031 C13H16N2O4 3.666666667 C1=CC=C(C=C1)CC(=O)NC(CCC(=O)N)C(=O)O InChI=1S/C13H16N2O4/c14-11(16)7-6-10(13(18)19)15-12(17)8-9-4-2-1-3-5-9/h1-5,10H,6-8H2,(H2,14,16)(H,15,17)(H,18,19) JFLIEFSWGNOPJJ-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0405_00032 C12H24NO4 3.7 CCCCC(=O)OC(CC(=O)O)C[N+](C)(C)C InChI=1S/C12H23NO4/c1-5-6-7-12(16)17-10(8-11(14)15)9-13(2,3)4/h10H,5-9H2,1-4H3/p+1 VSNFQQXVMPSASB-UHFFFAOYSA-O Organic compounds (CHEMONTID:0000000) Organic nitrogen compounds (CHEMONTID:0004707) Organonitrogen compounds (CHEMONTID:0000278) Quaternary ammonium salts (CHEMONTID:0000503) Cholines (CHEMONTID:0001012) Acyl cholines (CHEMONTID:0000386) +0405_00033 C17H20N4O6 3.85 CC1=CC2=C(C=C1C)N(C3=NC(=O)NC(=O)C3=N2)CC(C(C(CO)O)O)O InChI=1S/C17H20N4O6/c1-7-3-9-10(4-8(7)2)21(5-11(23)14(25)12(24)6-22)15-13(18-9)16(26)20-17(27)19-15/h3-4,11-12,14,22-25H,5-6H2,1-2H3,(H,20,26,27) AUNGANRZJHBGPY-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Pteridines and derivatives (CHEMONTID:0000109) Alloxazines and isoalloxazines (CHEMONTID:0000384) Flavins (CHEMONTID:0001249) NA (NA) +0405_00034 C14H18N2O3 4.183333333 C1CC(N(C1)C(=O)C(CC2=CC=CC=C2)N)C(=O)O InChI=1S/C14H18N2O3/c15-11(9-10-5-2-1-3-6-10)13(17)16-8-4-7-12(16)14(18)19/h1-3,5-6,11-12H,4,7-9,15H2,(H,18,19) WEQJQNWXCSUVMA-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Peptides (CHEMONTID:0000348) Dipeptides (CHEMONTID:0004830) +0405_00035 C7H6O3 4.466666667 C1=CC=C(C(=C1)C(=O)O)O InChI=1S/C7H6O3/c8-6-4-2-1-3-5(6)7(9)10/h1-4,8H,(H,9,10) YGSDEFSMJLZEOE-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Benzoic acids and derivatives (CHEMONTID:0000176) Hydroxybenzoic acid derivatives (CHEMONTID:0001248) Salicylic acid and derivatives (CHEMONTID:0000487) +0405_00036 C11H11NO3 5.166666667 C1=CC=C2C(=C1)C(=CN2)CC(C(=O)O)O InChI=1S/C11H11NO3/c13-10(11(14)15)5-7-6-12-9-4-2-1-3-8(7)9/h1-4,6,10,12-13H,5H2,(H,14,15) XGILAAMKEQUXLS-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Indoles and derivatives (CHEMONTID:0000211) Indolyl carboxylic acids and derivatives (CHEMONTID:0001290) NA (NA) NA (NA) +0405_00037 C14H11N3O 5.283333333 C1=CC=C(C=C1)C(=O)C2=CC3=C(C=C2)N=C(N3)N InChI=1S/C14H11N3O/c15-14-16-11-7-6-10(8-12(11)17-14)13(18)9-4-2-1-3-5-9/h1-8H,(H3,15,16,17) GPMHHSJZGVOEFS-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Benzophenones (CHEMONTID:0000120) NA (NA) NA (NA) +0405_00038 C18H20N2O3 5.35 C1=CC=C(C=C1)CC(C(=O)NC(CC2=CC=CC=C2)C(=O)O)N InChI=1S/C18H20N2O3/c19-15(11-13-7-3-1-4-8-13)17(21)20-16(18(22)23)12-14-9-5-2-6-10-14/h1-10,15-16H,11-12,19H2,(H,20,21)(H,22,23) GKZIWHRNKRBEOH-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Peptides (CHEMONTID:0000348) Dipeptides (CHEMONTID:0004830) +0405_00039 C15H28NO4 6.8 CCCC=CCCC(=O)OC(CC(=O)O)C[N+](C)(C)C InChI=1S/C15H27NO4/c1-5-6-7-8-9-10-15(19)20-13(11-14(17)18)12-16(2,3)4/h7-8,13H,5-6,9-12H2,1-4H3/p+1 YAZIZQKDCOMBCP-UHFFFAOYSA-O Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Fatty Acyls (CHEMONTID:0003909) Fatty acid esters (CHEMONTID:0000324) NA (NA) NA (NA) +0405_00040 C11H11NO2 7.333333333 C1=CC=C2C(=C1)C(=CN2)CCC(=O)O InChI=1S/C11H11NO2/c13-11(14)6-5-8-7-12-10-4-2-1-3-9(8)10/h1-4,7,12H,5-6H2,(H,13,14) GOLXRNDWAUTYKT-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Indoles and derivatives (CHEMONTID:0000211) Indolyl carboxylic acids and derivatives (CHEMONTID:0001290) NA (NA) NA (NA) +0405_00041 C16H30NO4 7.65 CCCCC=CCCC(=O)OC(CC(=O)O)C[N+](C)(C)C InChI=1S/C16H29NO4/c1-5-6-7-8-9-10-11-16(20)21-14(12-15(18)19)13-17(2,3)4/h8-9,14H,5-7,10-13H2,1-4H3/p+1 YWRHWMGIEXGIKF-UHFFFAOYSA-O Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Fatty Acyls (CHEMONTID:0003909) Fatty acid esters (CHEMONTID:0000324) Acyl carnitines (CHEMONTID:0001095) NA (NA) +0405_00042 C12H12N2O3 7.7 CCN1C=C(C(=O)C2=C1N=C(C=C2)C)C(=O)O InChI=1S/C12H12N2O3/c1-3-14-6-9(12(16)17)10(15)8-5-4-7(2)13-11(8)14/h4-6H,3H2,1-2H3,(H,16,17) MHWLWQUZZRMNGJ-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Diazanaphthalenes (CHEMONTID:0004788) Naphthyridines (CHEMONTID:0001857) Naphthyridine carboxylic acids and derivatives (CHEMONTID:0001858) NA (NA) +0405_00043 C21H30O5 7.766666667 CC12CCC(=O)C=C1CCC3C2C(CC4(C3CCC4(C(=O)CO)O)C)O InChI=1S/C21H30O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h9,14-16,18,22,24,26H,3-8,10-11H2,1-2H3 JYGXADMDTFJGBT-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Steroids and steroid derivatives (CHEMONTID:0000258) Hydroxysteroids (CHEMONTID:0001295) 21-hydroxysteroids (CHEMONTID:0003095) NA (NA) +0405_00044 C17H30NO4 8.583333333 CCC=CCC=CCCC(=O)OC(CC(=O)O)C[N+](C)(C)C InChI=1S/C17H29NO4/c1-5-6-7-8-9-10-11-12-17(21)22-15(13-16(19)20)14-18(2,3)4/h6-7,9-10,15H,5,8,11-14H2,1-4H3/p+1 RFFDJZQBHPFTBX-UHFFFAOYSA-O Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Fatty Acyls (CHEMONTID:0003909) Fatty acid esters (CHEMONTID:0000324) Acyl carnitines (CHEMONTID:0001095) NA (NA) +0405_00045 C16H32NO4 8.616666667 CCCCCCCCC(=O)OC(CC(=O)O)C[N+](C)(C)C InChI=1S/C16H31NO4/c1-5-6-7-8-9-10-11-16(20)21-14(12-15(18)19)13-17(2,3)4/h14H,5-13H2,1-4H3/p+1 MPSPNFAQQQMFLK-UHFFFAOYSA-O Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Fatty Acyls (CHEMONTID:0003909) Fatty acid esters (CHEMONTID:0000324) NA (NA) NA (NA) +0405_00046 C17H32NO4 9.35 CCCCCC=CCCC(=O)OC(CC(=O)O)C[N+](C)(C)C InChI=1S/C17H31NO4/c1-5-6-7-8-9-10-11-12-17(21)22-15(13-16(19)20)14-18(2,3)4/h9-10,15H,5-8,11-14H2,1-4H3/p+1 OQWOHRPOYAVIOK-UHFFFAOYSA-O Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Fatty Acyls (CHEMONTID:0003909) Fatty acid esters (CHEMONTID:0000324) NA (NA) NA (NA) +0405_00047 C26H43NO6 9.966666667 CC(CCC(=O)NCC(=O)O)C1CCC2C1(CCC3C2C(C(C4C3(CCC(C4)O)C)O)O)C InChI=1S/C26H43NO6/c1-14(4-7-20(29)27-13-21(30)31)16-5-6-17-22-18(9-11-25(16,17)2)26(3)10-8-15(28)12-19(26)23(32)24(22)33/h14-19,22-24,28,32-33H,4-13H2,1-3H3,(H,27,29)(H,30,31) ZQYUKJFJPJDMMR-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Steroids and steroid derivatives (CHEMONTID:0000258) Bile acids, alcohols and derivatives (CHEMONTID:0001445) Glycinated bile acids and derivatives (CHEMONTID:0001124) NA (NA) +0405_00048 C33H34N4O6 10.65 CC1=C(C(=CC2=C(C(=C(N2)C=C3C(=C(C(=O)N3)C)C=C)C)CCC(=O)O)NC1=CC4=NC(=O)C(=C4C)C=C)CCC(=O)O InChI=1S/C33H34N4O6/c1-7-20-19(6)32(42)37-27(20)14-25-18(5)23(10-12-31(40)41)29(35-25)15-28-22(9-11-30(38)39)17(4)24(34-28)13-26-16(3)21(8-2)33(43)36-26/h7-8,13-15,34-35H,1-2,9-12H2,3-6H3,(H,37,42)(H,38,39)(H,40,41) RCNSAJSGRJSBKK-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Tetrapyrroles and derivatives (CHEMONTID:0001455) Bilirubins (CHEMONTID:0001593) NA (NA) NA (NA) +0405_00049 C19H36NO4 11.45 CCCCCCC=CCCCC(=O)OC(CC(=O)O)C[N+](C)(C)C InChI=1S/C19H35NO4/c1-5-6-7-8-9-10-11-12-13-14-19(23)24-17(15-18(21)22)16-20(2,3)4/h10-11,17H,5-9,12-16H2,1-4H3/p+1 PETYOUXDCHQKTQ-UHFFFAOYSA-O Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Fatty Acyls (CHEMONTID:0003909) Fatty acid esters (CHEMONTID:0000324) Acyl carnitines (CHEMONTID:0001095) NA (NA) +0405_00050 C26H43NO5 11.76666667 CC(CCC(=O)NCC(=O)O)C1CCC2C1(C(CC3C2CCC4C3(CCC(C4)O)C)O)C InChI=1S/C26H43NO5/c1-15(4-9-23(30)27-14-24(31)32)19-7-8-20-18-6-5-16-12-17(28)10-11-25(16,2)21(18)13-22(29)26(19,20)3/h15-22,28-29H,4-14H2,1-3H3,(H,27,30)(H,31,32) WVULKSPCQVQLCU-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Steroids and steroid derivatives (CHEMONTID:0000258) Bile acids, alcohols and derivatives (CHEMONTID:0001445) Glycinated bile acids and derivatives (CHEMONTID:0001124) NA (NA) +0405_00051 C20H38NO4 11.81666667 CCCCC=CCCCCCCC(=O)OC(CC(=O)O)C[N+](C)(C)C InChI=1S/C20H37NO4/c1-5-6-7-8-9-10-11-12-13-14-15-20(24)25-18(16-19(22)23)17-21(2,3)4/h8-9,18H,5-7,10-17H2,1-4H3/p+1 UAPXOSVJNDUCJO-UHFFFAOYSA-O Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Fatty Acyls (CHEMONTID:0003909) Fatty acid esters (CHEMONTID:0000324) Acyl carnitines (CHEMONTID:0001095) NA (NA) +0405_00052 C21H38NO4 11.86666667 CCCCC=CC=CCCCCCC(=O)OC(CC(=O)O)C[N+](C)(C)C InChI=1S/C21H37NO4/c1-5-6-7-8-9-10-11-12-13-14-15-16-21(25)26-19(17-20(23)24)18-22(2,3)4/h8-11,19H,5-7,12-18H2,1-4H3/p+1 PVWHKAOMCLSWPF-UHFFFAOYSA-O Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Fatty Acyls (CHEMONTID:0003909) Fatty acid esters (CHEMONTID:0000324) Acyl carnitines (CHEMONTID:0001095) NA (NA) +0405_00053 C18H39NO2 12.6 CCCCCCCCCCCCCCCC(C(CO)N)O InChI=1S/C18H39NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(21)17(19)16-20/h17-18,20-21H,2-16,19H2,1H3 OTKJDMGTUTTYMP-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic nitrogen compounds (CHEMONTID:0004707) Organonitrogen compounds (CHEMONTID:0000278) Amines (CHEMONTID:0002449) Alkanolamines (CHEMONTID:0002460) 1,2-aminoalcohols (CHEMONTID:0001897) +0405_00054 C21H40NO4 12.68333333 CCCCC=CCCCCCCCC(=O)OC(CC(=O)O)C[N+](C)(C)C InChI=1S/C21H39NO4/c1-5-6-7-8-9-10-11-12-13-14-15-16-21(25)26-19(17-20(23)24)18-22(2,3)4/h8-9,19H,5-7,10-18H2,1-4H3/p+1 ABVVZYXTZLEOHP-UHFFFAOYSA-O Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Fatty Acyls (CHEMONTID:0003909) Fatty acid esters (CHEMONTID:0000324) NA (NA) NA (NA) +0405_00055 C18H38NO5P 13 CCCCCCCCCCCCCC=CC(C(COP(=O)(O)O)N)O InChI=1S/C18H38NO5P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(20)17(19)16-24-25(21,22)23/h14-15,17-18,20H,2-13,16,19H2,1H3,(H2,21,22,23) DUYSYHSSBDVJSM-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Sphingolipids (CHEMONTID:0000257) Phosphosphingolipids (CHEMONTID:0003392) NA (NA) NA (NA) +0405_00056 C23H42NO4 13.15 CCCCCCCCC=CCC=CCCC(=O)OC(CC(=O)O)C[N+](C)(C)C InChI=1S/C23H41NO4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23(27)28-21(19-22(25)26)20-24(2,3)4/h12-13,15-16,21H,5-11,14,17-20H2,1-4H3/p+1 DPIJSJWXUXNTJD-UHFFFAOYSA-O Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Fatty Acyls (CHEMONTID:0003909) Fatty acid esters (CHEMONTID:0000324) Acyl carnitines (CHEMONTID:0001095) NA (NA) +0405_00057 C24H40O4 13.31666667 CC(CCC(=O)O)C1CCC2C1(C(CC3C2CCC4C3(CCC(C4)O)C)O)C InChI=1S/C24H40O4/c1-14(4-9-22(27)28)18-7-8-19-17-6-5-15-12-16(25)10-11-23(15,2)20(17)13-21(26)24(18,19)3/h14-21,25-26H,4-13H2,1-3H3,(H,27,28) KXGVEGMKQFWNSR-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Steroids and steroid derivatives (CHEMONTID:0000258) Bile acids, alcohols and derivatives (CHEMONTID:0001445) Hydroxy bile acids, alcohols and derivatives (CHEMONTID:0002194) Dihydroxy bile acids, alcohols and derivatives (CHEMONTID:0000516) +0405_00058 C21H42NO4 13.35 CCCCCCCCCCCCCC(=O)OC(CC(=O)O)C[N+](C)(C)C InChI=1S/C21H41NO4/c1-5-6-7-8-9-10-11-12-13-14-15-16-21(25)26-19(17-20(23)24)18-22(2,3)4/h19H,5-18H2,1-4H3/p+1 PSHXNVGSVNEJBD-UHFFFAOYSA-O Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Fatty Acyls (CHEMONTID:0003909) Fatty acid esters (CHEMONTID:0000324) NA (NA) NA (NA) +0405_00059 C22H44NO4 13.85 CCCCCCCCCCCCCCC(=O)OC(CC(=O)O)C[N+](C)(C)C InChI=1S/C22H43NO4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-22(26)27-20(18-21(24)25)19-23(2,3)4/h20H,5-19H2,1-4H3/p+1 MDDWQHVKSHTZTD-UHFFFAOYSA-O Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Fatty Acyls (CHEMONTID:0003909) Fatty acid esters (CHEMONTID:0000324) Acyl carnitines (CHEMONTID:0001095) NA (NA) +0405_00060 C8H8O5 13.86666667 C1=CC(=C(C=C1C(C(=O)O)O)O)O InChI=1S/C8H8O5/c9-5-2-1-4(3-6(5)10)7(11)8(12)13/h1-3,7,9-11H,(H,12,13) RGHMISIYKIHAJW-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Phenols (CHEMONTID:0000134) Benzenediols (CHEMONTID:0001286) Catechols (CHEMONTID:0000135) NA (NA) +0405_00061 C23H44NO4 13.86666667 CCCCCCCCC=CCCCCCC(=O)OC(CC(=O)O)C[N+](C)(C)C InChI=1S/C23H43NO4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23(27)28-21(19-22(25)26)20-24(2,3)4/h12-13,21H,5-11,14-20H2,1-4H3/p+1 NRCCZFJHTDUMBS-UHFFFAOYSA-O Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Fatty Acyls (CHEMONTID:0003909) Fatty acid esters (CHEMONTID:0000324) Acyl carnitines (CHEMONTID:0001095) NA (NA) +0405_00062 C24H50NO7P 14.28333333 CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)O InChI=1S/C24H50NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24(27)30-21-23(26)22-32-33(28,29)31-20-19-25(2,3)4/h23,26H,5-22H2,1-4H3 ASWBNKHCZGQVJV-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Glycerophospholipids (CHEMONTID:0000256) Glycerophosphocholines (CHEMONTID:0002213) Lysophosphatidylcholines (CHEMONTID:0001413) 1-acyl-sn-glycero-3-phosphocholines (CHEMONTID:0001638) +0405_00063 C25H46NO4 14.36666667 CCCCCC=CC=CCCCCCCCCC(=O)OC(CC(=O)O)C[N+](C)(C)C InChI=1S/C25H45NO4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25(29)30-23(21-24(27)28)22-26(2,3)4/h9-12,23H,5-8,13-22H2,1-4H3/p+1 HQMPRWWWVKTZAS-UHFFFAOYSA-O Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Fatty Acyls (CHEMONTID:0003909) Fatty acid esters (CHEMONTID:0000324) Acyl carnitines (CHEMONTID:0001095) NA (NA) +0405_00064 C26H54NO6P 14.4 CCCCCCC=CCCCCCCCCCCOCC(COP(=O)([O-])OCC[N+](C)(C)C)O InChI=1S/C26H54NO6P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22-31-24-26(28)25-33-34(29,30)32-23-21-27(2,3)4/h10-11,26,28H,5-9,12-25H2,1-4H3 HEEMBWYZIJABCR-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Glycerophospholipids (CHEMONTID:0000256) Glycerophosphocholines (CHEMONTID:0002213) Monoalkylglycerophosphocholines (CHEMONTID:0001414) NA (NA) +0405_00065 C25H48NO4 15.16666667 CCCCCCC=CCCCCCCCCCC(=O)OC(CC(=O)O)C[N+](C)(C)C InChI=1S/C25H47NO4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25(29)30-23(21-24(27)28)22-26(2,3)4/h10-11,23H,5-9,12-22H2,1-4H3/p+1 HOAMADDCQBUDDY-UHFFFAOYSA-O Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Fatty Acyls (CHEMONTID:0003909) Fatty acid esters (CHEMONTID:0000324) Acyl carnitines (CHEMONTID:0001095) NA (NA) +0405_00066 C26H56NO6P 15.31666667 CCCCCCCCCCCCCCCCCCOCC(COP(=O)([O-])OCC[N+](C)(C)C)O InChI=1S/C26H56NO6P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22-31-24-26(28)25-33-34(29,30)32-23-21-27(2,3)4/h26,28H,5-25H2,1-4H3 XKBJVQHMEXMFDZ-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Glycerophospholipids (CHEMONTID:0000256) Glycerophosphocholines (CHEMONTID:0002213) Monoalkylglycerophosphocholines (CHEMONTID:0001414) NA (NA) +0405_00067 C16H22O4 15.66666667 CCCCOC(=O)C1=CC=CC=C1C(=O)OCCCC InChI=1S/C16H22O4/c1-3-5-11-19-15(17)13-9-7-8-10-14(13)16(18)20-12-6-4-2/h7-10H,3-6,11-12H2,1-2H3 DOIRQSBPFJWKBE-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Benzoic acids and derivatives (CHEMONTID:0000176) Benzoic acid esters (CHEMONTID:0001350) NA (NA) +0405_00068 C28H52NO7P 15.88333333 CCCCCC=CCC=CCC=CCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)O InChI=1S/C28H52NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-28(31)34-25-27(30)26-36-37(32,33)35-24-23-29(2,3)4/h9-10,12-13,15-16,27,30H,5-8,11,14,17-26H2,1-4H3 BBNHCUBQEQJHIG-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Glycerophospholipids (CHEMONTID:0000256) Glycerophosphocholines (CHEMONTID:0002213) Lysophosphatidylcholines (CHEMONTID:0001413) 1-acyl-sn-glycero-3-phosphocholines (CHEMONTID:0001638) +0405_00069 C27H52NO4 16.28333333 CCCCCCCCC=CCCCCCCCCCC(=O)OC(CC(=O)O)C[N+](C)(C)C InChI=1S/C27H51NO4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-27(31)32-25(23-26(29)30)24-28(2,3)4/h12-13,25H,5-11,14-24H2,1-4H3/p+1 PVOQPLSKYNZHOT-UHFFFAOYSA-O Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Fatty Acyls (CHEMONTID:0003909) Fatty acid esters (CHEMONTID:0000324) Acyl carnitines (CHEMONTID:0001095) NA (NA) +0405_00070 C18H37NO2 16.33333333 CCCCCCCCCCCCCCCC(=O)NCCO InChI=1S/C18H37NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(21)19-16-17-20/h20H,2-17H2,1H3,(H,19,21) HXYVTAGFYLMHSO-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboximidic acids and derivatives (CHEMONTID:0002285) Carboximidic acids (CHEMONTID:0002484) NA (NA) NA (NA) +0405_00071 C27H56NO7P 16.75 CCCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)O InChI=1S/C27H56NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-27(30)33-24-26(29)25-35-36(31,32)34-23-22-28(2,3)4/h26,29H,5-25H2,1-4H3 WYIMORDZGCUBAA-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Glycerophospholipids (CHEMONTID:0000256) Glycerophosphocholines (CHEMONTID:0002213) Lysophosphatidylcholines (CHEMONTID:0001413) 1-acyl-sn-glycero-3-phosphocholines (CHEMONTID:0001638) +0405_00072 C16H33NO 16.91666667 CCCCCCCCCCCCCCCC(=O)N InChI=1S/C16H33NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h2-15H2,1H3,(H2,17,18) HSEMFIZWXHQJAE-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Fatty Acyls (CHEMONTID:0003909) Fatty amides (CHEMONTID:0000331) NA (NA) NA (NA) +0405_00073 C20H39NO2 16.91666667 CCCCCCCCC=CCCCCCCCC(=O)NCCO InChI=1S/C20H39NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(23)21-18-19-22/h9-10,22H,2-8,11-19H2,1H3,(H,21,23) BOWVQLFMWHZBEF-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic nitrogen compounds (CHEMONTID:0004707) Organonitrogen compounds (CHEMONTID:0000278) Amines (CHEMONTID:0002449) Alkanolamines (CHEMONTID:0002460) 1,2-aminoalcohols (CHEMONTID:0001897) +0405_00074 C21H38O4 16.96666667 CCCCCC=CCC=CCCCCCCCC(=O)OCC(CO)O InChI=1S/C21H38O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(24)25-19-20(23)18-22/h6-7,9-10,20,22-23H,2-5,8,11-19H2,1H3 WECGLUPZRHILCT-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Fatty Acyls (CHEMONTID:0003909) Lineolic acids and derivatives (CHEMONTID:0000504) NA (NA) NA (NA) +0405_00075 C18H30O2 17.05 CCC=CCC=CCC=CCCCCCCCC(=O)O InChI=1S/C18H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h3-4,6-7,9-10H,2,5,8,11-17H2,1H3,(H,19,20) DTOSIQBPPRVQHS-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Fatty Acyls (CHEMONTID:0003909) Lineolic acids and derivatives (CHEMONTID:0000504) NA (NA) NA (NA) +0405_00076 C20H30O2 17.06666667 CC(C)C1=CC2=CCC3C(C2CC1)(CCCC3(C)C(=O)O)C InChI=1S/C20H30O2/c1-13(2)14-6-8-16-15(12-14)7-9-17-19(16,3)10-5-11-20(17,4)18(21)22/h7,12-13,16-17H,5-6,8-11H2,1-4H3,(H,21,22) RSWGJHLUYNHPMX-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Prenol lipids (CHEMONTID:0000259) Diterpenoids (CHEMONTID:0001551) NA (NA) NA (NA) +0405_00077 C27H54NO4 17.1 CCCCCCCCCCCCCCCCCCCC(=O)OC(CC(=O)O)C[N+](C)(C)C InChI=1S/C27H53NO4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-27(31)32-25(23-26(29)30)24-28(2,3)4/h25H,5-24H2,1-4H3/p+1 SVJLJQBGUITFLI-UHFFFAOYSA-O Organic compounds (CHEMONTID:0000000) Organic nitrogen compounds (CHEMONTID:0004707) Organonitrogen compounds (CHEMONTID:0000278) Quaternary ammonium salts (CHEMONTID:0000503) Cholines (CHEMONTID:0001012) Acyl cholines (CHEMONTID:0000386) +0405_00078 C16H30O2 17.38333333 CCCCCCC=CCCCCCCCC(=O)O InChI=1S/C16H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h7-8H,2-6,9-15H2,1H3,(H,17,18) SECPZKHBENQXJG-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Fatty Acyls (CHEMONTID:0003909) Fatty acids and conjugates (CHEMONTID:0000262) Long-chain fatty acids (CHEMONTID:0002949) NA (NA) +0405_00079 C18H35NO 17.45 CCCCCCCCC=CCCCCCCCC(=O)N InChI=1S/C18H35NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h9-10H,2-8,11-17H2,1H3,(H2,19,20) FATBGEAMYMYZAF-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Fatty Acyls (CHEMONTID:0003909) Fatty amides (CHEMONTID:0000331) NA (NA) NA (NA) +0405_00080 C22H32O2 17.78333333 CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)O InChI=1S/C22H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24/h3-4,6-7,9-10,12-13,15-16,18-19H,2,5,8,11,14,17,20-21H2,1H3,(H,23,24) MBMBGCFOFBJSGT-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Fatty Acyls (CHEMONTID:0003909) Fatty acids and conjugates (CHEMONTID:0000262) Very long-chain fatty acids (CHEMONTID:0002950) NA (NA) +0405_00081 C20H32O2 17.88333333 CCCCCC=CCC=CCC=CCC=CCCCC(=O)O InChI=1S/C20H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h6-7,9-10,12-13,15-16H,2-5,8,11,14,17-19H2,1H3,(H,21,22) YZXBAPSDXZZRGB-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Fatty Acyls (CHEMONTID:0003909) Fatty acids and conjugates (CHEMONTID:0000262) Long-chain fatty acids (CHEMONTID:0002949) NA (NA) +0405_00082 C18H30O 17.91666667 CC(=CCCC(=CCCC(=CCCC(=O)C)C)C)C InChI=1S/C18H30O/c1-15(2)9-6-10-16(3)11-7-12-17(4)13-8-14-18(5)19/h9,11,13H,6-8,10,12,14H2,1-5H3 LTUMRKDLVGQMJU-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Prenol lipids (CHEMONTID:0000259) Diterpenoids (CHEMONTID:0001551) Acyclic diterpenoids (CHEMONTID:0001357) NA (NA) +0405_00083 C29H58NO4 18.11666667 CCCCCCCCCCCCCCCCCCCCCC(=O)OC(CC(=O)O)C[N+](C)(C)C InChI=1S/C29H57NO4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-29(33)34-27(25-28(31)32)26-30(2,3)4/h27H,5-26H2,1-4H3/p+1 IUMXSSOVGPXXJL-UHFFFAOYSA-O Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Fatty Acyls (CHEMONTID:0003909) Fatty acid esters (CHEMONTID:0000324) NA (NA) NA (NA) +0405_00084 C20H30O2 18.13333333 CCC=CCC=CCC=CCC=CCC=CCCCC(=O)O InChI=1S/C20H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h3-4,6-7,9-10,12-13,15-16H,2,5,8,11,14,17-19H2,1H3,(H,21,22) JAZBEHYOTPTENJ-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Fatty Acyls (CHEMONTID:0003909) Fatty acids and conjugates (CHEMONTID:0000262) Long-chain fatty acids (CHEMONTID:0002949) NA (NA) +0405_00085 C20H34O2 18.41666667 CCCCCC=CCC=CCC=CCCCCCCC(=O)O InChI=1S/C20H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h6-7,9-10,12-13H,2-5,8,11,14-19H2,1H3,(H,21,22) HOBAELRKJCKHQD-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Fatty Acyls (CHEMONTID:0003909) Fatty acids and conjugates (CHEMONTID:0000262) Long-chain fatty acids (CHEMONTID:0002949) NA (NA) +0405_00086 C16H32O2 18.45 CCCCCCCCCCCCCCCC(=O)O InChI=1S/C16H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h2-15H2,1H3,(H,17,18) IPCSVZSSVZVIGE-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Fatty Acyls (CHEMONTID:0003909) Fatty acids and conjugates (CHEMONTID:0000262) Long-chain fatty acids (CHEMONTID:0002949) NA (NA) +0405_00087 C18H37NO 18.45 CCCCCCCCCCCCCCCCCC(=O)N InChI=1S/C18H37NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h2-17H2,1H3,(H2,19,20) LYRFLYHAGKPMFH-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboximidic acids and derivatives (CHEMONTID:0002285) Carboximidic acids (CHEMONTID:0002484) NA (NA) NA (NA) +0405_00088 C22H43NO 18.78333333 CCCCCCCCC=CCCCCCCCCCCCC(=O)N InChI=1S/C22H43NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24/h9-10H,2-8,11-21H2,1H3,(H2,23,24) UAUDZVJPLUQNMU-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Fatty Acyls (CHEMONTID:0003909) Fatty amides (CHEMONTID:0000331) NA (NA) NA (NA) +0405_00089 C18H34O2 18.85 CCCCCCC=CCCCCCCCCCC(=O)O InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h7-8H,2-6,9-17H2,1H3,(H,19,20) UWHZIFQPPBDJPM-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Fatty Acyls (CHEMONTID:0003909) Fatty acids and conjugates (CHEMONTID:0000262) Long-chain fatty acids (CHEMONTID:0002949) NA (NA) +0405_00090 C31H62NO4 19.03333333 CCCCCCCCCCCCCCCCCCCCCCCC(=O)OC(CC(=O)O)C[N+](C)(C)C InChI=1S/C31H61NO4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-31(35)36-29(27-30(33)34)28-32(2,3)4/h29H,5-28H2,1-4H3/p+1 YDUFZFUYBBPVLJ-UHFFFAOYSA-O Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Fatty Acyls (CHEMONTID:0003909) Fatty acid esters (CHEMONTID:0000324) Acyl carnitines (CHEMONTID:0001095) NA (NA) +0405_00091 C33H64NO4 19.13333333 CCCCCCCCCCCCCCC=CCCCCCCCCCC(=O)OC(CC(=O)O)C[N+](C)(C)C InChI=1S/C33H63NO4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-33(37)38-31(29-32(35)36)30-34(2,3)4/h18-19,31H,5-17,20-30H2,1-4H3/p+1 HDCKEMMZMZBAHM-UHFFFAOYSA-O Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Fatty Acyls (CHEMONTID:0003909) Fatty acid esters (CHEMONTID:0000324) Acyl carnitines (CHEMONTID:0001095) NA (NA) +0405_00092 C27H44O2 19.35 CC(C)CCCC(C)C1CCC2C1(CCC3C2C(=O)C=C4C3(CCC(C4)O)C)C InChI=1S/C27H44O2/c1-17(2)7-6-8-18(3)21-9-10-22-25-23(12-14-27(21,22)5)26(4)13-11-20(28)15-19(26)16-24(25)29/h16-18,20-23,25,28H,6-15H2,1-5H3 YIKKMWSQVKJCOP-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Steroids and steroid derivatives (CHEMONTID:0000258) Cholestane steroids (CHEMONTID:0003566) Cholesterols and derivatives (CHEMONTID:0001469) NA (NA) +0405_00093 C33H66NO4 19.83333333 CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OC(CC(=O)O)C[N+](C)(C)C InChI=1S/C33H65NO4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-33(37)38-31(29-32(35)36)30-34(2,3)4/h31H,5-30H2,1-4H3/p+1 KOCKWDDTAHPJSX-UHFFFAOYSA-O Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Fatty Acyls (CHEMONTID:0003909) Fatty acid esters (CHEMONTID:0000324) NA (NA) NA (NA) +0405_00094 C20H38O2 20.1 CCCCCCCCC=CCCCCCCCCCC(=O)O InChI=1S/C20H38O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h9-10H,2-8,11-19H2,1H3,(H,21,22) BITHHVVYSMSWAG-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Fatty Acyls (CHEMONTID:0003909) Fatty acids and conjugates (CHEMONTID:0000262) Long-chain fatty acids (CHEMONTID:0002949) NA (NA) +0405_00095 C42H78NO8P 20.25 CCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCC=CCC=CCC=CCCCCC)COP(=O)([O-])OCC[N+](C)(C)C InChI=1S/C42H78NO8P/c1-6-8-10-12-14-16-18-19-20-21-22-23-25-26-28-30-32-34-41(44)48-38-40(39-50-52(46,47)49-37-36-43(3,4)5)51-42(45)35-33-31-29-27-24-17-15-13-11-9-7-2/h14,16,19-20,22-23,40H,6-13,15,17-18,21,24-39H2,1-5H3 VKVSSDKCKXJFIM-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Glycerophospholipids (CHEMONTID:0000256) Glycerophosphocholines (CHEMONTID:0002213) Phosphatidylcholines (CHEMONTID:0001408) NA (NA) +0405_00096 C24H38O4 20.8 CC(C)CCCCCOC(=O)C1=CC=CC=C1C(=O)OCCCCCC(C)C InChI=1S/C24H38O4/c1-19(2)13-7-5-11-17-27-23(25)21-15-9-10-16-22(21)24(26)28-18-12-6-8-14-20(3)4/h9-10,15-16,19-20H,5-8,11-14,17-18H2,1-4H3 IJFPVINAQGWBRJ-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Benzoic acids and derivatives (CHEMONTID:0000176) Benzoic acid esters (CHEMONTID:0001350) NA (NA) +0405_00097 C24H38O4 21.36666667 CCCCCCCCOC(=O)C1=CC=CC=C1C(=O)OCCCCCCCC InChI=1S/C24H38O4/c1-3-5-7-9-11-15-19-27-23(25)21-17-13-14-18-22(21)24(26)28-20-16-12-10-8-6-4-2/h13-14,17-18H,3-12,15-16,19-20H2,1-2H3 MQIUGAXCHLFZKX-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Benzoic acids and derivatives (CHEMONTID:0000176) Benzoic acid esters (CHEMONTID:0001350) NA (NA) +0405_00098 C27H44O 21.75 CC(C)CCCC(C)C1CCC2C1(CCC3C2CCC4=CC(=O)CCC34C)C InChI=1S/C27H44O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h17-19,22-25H,6-16H2,1-5H3 NYOXRYYXRWJDKP-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Steroids and steroid derivatives (CHEMONTID:0000258) Cholestane steroids (CHEMONTID:0003566) Cholesterols and derivatives (CHEMONTID:0001469) NA (NA) +0405_00099 C48H80NO8P 21.96666667 CCCCCCCCC=CCC=CCC=CCCCC(=O)OC(COC(=O)CCCC=CCC=CCC=CCC=CCC=CCC)COP(=O)([O-])OCC[N+](C)(C)C InChI=1S/C48H80NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-40-47(50)54-44-46(45-56-58(52,53)55-43-42-49(3,4)5)57-48(51)41-39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h8,10,14,16,20-23,26-29,32-35,46H,6-7,9,11-13,15,17-19,24-25,30-31,36-45H2,1-5H3 SIMZOWLEIOYZJX-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Glycerophospholipids (CHEMONTID:0000256) Glycerophosphocholines (CHEMONTID:0002213) Phosphatidylcholines (CHEMONTID:0001408) NA (NA) diff --git a/processed_data/0405/0405_rtdata_isomeric_success.tsv b/processed_data/0405/0405_rtdata_isomeric_success.tsv new file mode 100644 index 000000000..3f1b9ec27 --- /dev/null +++ b/processed_data/0405/0405_rtdata_isomeric_success.tsv @@ -0,0 +1,100 @@ +id name formula rt smiles.std inchi.std inchikey.std classyfire.kingdom classyfire.superclass classyfire.class classyfire.subclass classyfire.level5 classyfire.level6 comment +0405_00001 C5H14NO 0.75 C[N+](C)(C)CCO InChI=1S/C5H14NO/c1-6(2,3)4-5-7/h7H,4-5H2,1-3H3/q+1 OEYIOHPDSNJKLS-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic nitrogen compounds (CHEMONTID:0004707) Organonitrogen compounds (CHEMONTID:0000278) Quaternary ammonium salts (CHEMONTID:0000503) Cholines (CHEMONTID:0001012) NA (NA) +0405_00002 C7H15NO3 0.766666667 C[N+](C)(C)C[C@@H](CC(=O)[O-])O InChI=1S/C7H15NO3/c1-8(2,3)5-6(9)4-7(10)11/h6,9H,4-5H2,1-3H3/t6-/m1/s1 PHIQHXFUZVPYII-ZCFIWIBFSA-N Organic compounds (CHEMONTID:0000000) Organic nitrogen compounds (CHEMONTID:0004707) Organonitrogen compounds (CHEMONTID:0000278) Quaternary ammonium salts (CHEMONTID:0000503) Carnitines (CHEMONTID:0001609) NA (NA) +0405_00003 C6H12O5 0.783333333 C(C=O)[C@H]([C@H]([C@@H](CO)O)O)O InChI=1S/C6H12O5/c7-2-1-4(9)6(11)5(10)3-8/h2,4-6,8-11H,1,3H2/t4-,5-,6-/m1/s1 VRYALKFFQXWPIH-HSUXUTPPSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Fatty Acyls (CHEMONTID:0003909) Fatty alcohols (CHEMONTID:0001334) NA (NA) NA (NA) +0405_00004 C8H17NO2 0.8 CCCCCCC(C(=O)O)N InChI=1S/C8H17NO2/c1-2-3-4-5-6-7(9)8(10)11/h7H,2-6,9H2,1H3,(H,10,11) AKVBCGQVQXPRLD-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0405_00005 C6H11NO2 0.816666667 C1CCN[C@H](C1)C(=O)O InChI=1S/C6H11NO2/c8-6(9)5-3-1-2-4-7-5/h5,7H,1-4H2,(H,8,9)/t5-/m1/s1 HXEACLLIILLPRG-RXMQYKEDSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0405_00006 C5H9NO2 0.9 C1C[C@H](NC1)C(=O)O InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/t4-/m0/s1 ONIBWKKTOPOVIA-BYPYZUCNSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0405_00007 C11H15N5O4 1 CN1C=NC2=C(C1=N)N=CN2[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O InChI=1S/C11H15N5O4/c1-15-3-14-10-6(9(15)12)13-4-16(10)11-8(19)7(18)5(2-17)20-11/h3-5,7-8,11-12,17-19H,2H2,1H3/t5-,7-,8-,11-/m1/s1 GFYLSDSUCHVORB-IOSLPCCCSA-N Organic compounds (CHEMONTID:0000000) Nucleosides, nucleotides, and analogues (CHEMONTID:0000289) Purine nucleosides (CHEMONTID:0000479) NA (NA) NA (NA) NA (NA) +0405_00008 C10H12N2O 1.016666667 C1=CC2=C(C=C1O)C(=CN2)CCN InChI=1S/C10H12N2O/c11-4-3-7-6-12-10-2-1-8(13)5-9(7)10/h1-2,5-6,12-13H,3-4,11H2 QZAYGJVTTNCVMB-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Indoles and derivatives (CHEMONTID:0000211) Tryptamines and derivatives (CHEMONTID:0000183) Serotonins (CHEMONTID:0001637) NA (NA) +0405_00009 C5H11NO2S 1.016666667 CSCC[C@H](C(=O)O)N InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m1/s1 FFEARJCKVFRZRR-SCSAIBSYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0405_00010 C5H4N4O 1.016666667 C1=NC2=C(N1)C(=O)NC=N2 InChI=1S/C5H4N4O/c10-5-3-4(7-1-6-3)8-2-9-5/h1-2H,(H2,6,7,8,9,10) FDGQSTZJBFJUBT-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Imidazopyrimidines (CHEMONTID:0001797) Purines and purine derivatives (CHEMONTID:0000245) Purinones (CHEMONTID:0000597) Hypoxanthines (CHEMONTID:0000246) +0405_00011 C7H6O2 1.033333333 C1=CC(=CC=C1C=O)O InChI=1S/C7H6O2/c8-5-6-1-3-7(9)4-2-6/h1-5,9H RGHHSNMVTDWUBI-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbonyl compounds (CHEMONTID:0001831) Aldehydes (CHEMONTID:0000124) Aryl-aldehydes (CHEMONTID:0003213) +0405_00012 C9H11NO3 1.033333333 C1=CC(=CC=C1C[C@@H](C(=O)O)N)O InChI=1S/C9H11NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13)/t8-/m0/s1 OUYCCCASQSFEME-QMMMGPOBSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0405_00013 C4H9N 1.033333333 C1CCNC1 InChI=1S/C4H9N/c1-2-4-5-3-1/h5H,1-4H2 RWRDLPDLKQPQOW-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Pyrrolidines (CHEMONTID:0000218) NA (NA) NA (NA) NA (NA) +0405_00014 C11H20N2O3 1.116666667 CC(C)C[C@@H](C(=O)O)NC(=O)[C@@H]1CCCN1 InChI=1S/C11H20N2O3/c1-7(2)6-9(11(15)16)13-10(14)8-4-3-5-12-8/h7-9,12H,3-6H2,1-2H3,(H,13,14)(H,15,16)/t8-,9-/m0/s1 ZKQOUHVVXABNDG-IUCAKERBSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Peptides (CHEMONTID:0000348) Dipeptides (CHEMONTID:0004830) +0405_00015 C14H17NO8 1.216666667 CC(=O)NC1=CC=C(C=C1)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C(=O)O)O)O)O InChI=1S/C14H17NO8/c1-6(16)15-7-2-4-8(5-3-7)22-14-11(19)9(17)10(18)12(23-14)13(20)21/h2-5,9-12,14,17-19H,1H3,(H,15,16)(H,20,21)/t9-,10-,11+,12-,14+/m0/s1 IPROLSVTVHAQLE-BYNIDDHOSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbohydrates and carbohydrate conjugates (CHEMONTID:0000011) Glycosyl compounds (CHEMONTID:0002105) Phenolic glycosides (CHEMONTID:0004165) +0405_00016 C10H12N2O3 1.533333333 C1=CC=C(C(=C1)C(=O)C[C@@H](C(=O)O)N)N InChI=1S/C10H12N2O3/c11-7-4-2-1-3-6(7)9(13)5-8(12)10(14)15/h1-4,8H,5,11-12H2,(H,14,15)/t8-/m0/s1 YGPSJZOEDVAXAB-QMMMGPOBSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbonyl compounds (CHEMONTID:0001831) Ketones (CHEMONTID:0000118) Aryl ketones (CHEMONTID:0003670) +0405_00017 C3H6O3 1.6 C(C(=O)CO)O InChI=1S/C3H6O3/c4-1-3(6)2-5/h4-5H,1-2H2 RXKJFZQQPQGTFL-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbohydrates and carbohydrate conjugates (CHEMONTID:0000011) Monosaccharides (CHEMONTID:0001540) NA (NA) +0405_00018 C3H6N2O2 1.6 C1COC(=O)N1N InChI=1S/C3H6N2O2/c4-5-1-2-7-3(5)6/h1-2,4H2 KYCJNIUHWNJNCT-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Azolidines (CHEMONTID:0002491) Oxazolidines (CHEMONTID:0000108) Oxazolidinones (CHEMONTID:0000196) NA (NA) +0405_00019 C9H8O2 1.6 C1=CC=C(C=C1)/C=C/C(=O)O InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ WBYWAXJHAXSJNI-VOTSOKGWSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Cinnamic acids and derivatives (CHEMONTID:0000476) Cinnamic acids (CHEMONTID:0002504) NA (NA) NA (NA) +0405_00020 C9H11NO2 1.633333333 C1=CC=C(C=C1)C[C@@H](C(=O)O)N InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)/t8-/m0/s1 COLNVLDHVKWLRT-QMMMGPOBSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0405_00021 C9H17NO5 1.916666667 CC(C)(CO)[C@H](C(=O)NCCC(=O)O)O InChI=1S/C9H17NO5/c1-9(2,5-11)7(14)8(15)10-4-3-6(12)13/h7,11,14H,3-5H2,1-2H3,(H,10,15)(H,12,13)/t7-/m0/s1 GHOKWGTUZJEAQD-ZETCQYMHSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Alcohols and polyols (CHEMONTID:0000129) Secondary alcohols (CHEMONTID:0001661) NA (NA) +0405_00022 C8H9NO2 1.983333333 CC(=O)NC1=CC=C(C=C1)O InChI=1S/C8H9NO2/c1-6(10)9-7-2-4-8(11)5-3-7/h2-5,11H,1H3,(H,9,10) RZVAJINKPMORJF-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Phenols (CHEMONTID:0000134) 1-hydroxy-2-unsubstituted benzenoids (CHEMONTID:0004646) NA (NA) NA (NA) +0405_00023 C14H22N2O3 2.033333333 CC(C)NCC(COC1=CC=C(C=C1)CC(=O)N)O InChI=1S/C14H22N2O3/c1-10(2)16-8-12(17)9-19-13-5-3-11(4-6-13)7-14(15)18/h3-6,10,12,16-17H,7-9H2,1-2H3,(H2,15,18) METKIMKYRPQLGS-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Phenylacetamides (CHEMONTID:0002363) NA (NA) NA (NA) +0405_00024 C7H8N4O2 2.283333333 CN1C=NC2=C1C(=O)N(C(=O)N2)C InChI=1S/C7H8N4O2/c1-10-3-8-5-4(10)6(12)11(2)7(13)9-5/h3H,1-2H3,(H,9,13) QUNWUDVFRNGTCO-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Imidazopyrimidines (CHEMONTID:0001797) Purines and purine derivatives (CHEMONTID:0000245) Xanthines (CHEMONTID:0000247) NA (NA) +0405_00025 C11H22NO4 2.283333333 CCCC(=O)OC(CC(=O)O)C[N+](C)(C)C InChI=1S/C11H21NO4/c1-5-6-11(15)16-9(7-10(13)14)8-12(2,3)4/h9H,5-8H2,1-4H3/p+1 QWYFHHGCZUCMBN-UHFFFAOYSA-O Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Fatty Acyls (CHEMONTID:0003909) Fatty acid esters (CHEMONTID:0000324) Acyl carnitines (CHEMONTID:0001095) NA (NA) +0405_00026 C11H12N2O2 2.466666667 C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O)N InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 QIVBCDIJIAJPQS-VIFPVBQESA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Indoles and derivatives (CHEMONTID:0000211) Indolyl carboxylic acids and derivatives (CHEMONTID:0001290) NA (NA) NA (NA) +0405_00027 C10H10N2 2.466666667 CN1C=CC=C1C2=CN=CC=C2 InChI=1S/C10H10N2/c1-12-7-3-5-10(12)9-4-2-6-11-8-9/h2-8H,1H3 RYFOJXFXERAMLS-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Pyridines and derivatives (CHEMONTID:0000089) NA (NA) NA (NA) NA (NA) +0405_00028 C10H9N 2.466666667 CC1=CC2=CC=CC=C2N=C1 InChI=1S/C10H9N/c1-8-6-9-4-2-3-5-10(9)11-7-8/h2-7H,1H3 DTBDAFLSBDGPEA-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Quinolines and derivatives (CHEMONTID:0001253) NA (NA) NA (NA) NA (NA) +0405_00029 C11H19N2O5 3.05 CC(C)C[C@@H](C(=O)[O-])NC(=O)CC[C@@H](C(=O)[O-])[NH3+] InChI=1S/C11H20N2O5/c1-6(2)5-8(11(17)18)13-9(14)4-3-7(12)10(15)16/h6-8H,3-5,12H2,1-2H3,(H,13,14)(H,15,16)(H,17,18)/p-1/t7-,8-/m0/s1 MYFMARDICOWMQP-YUMQZZPRSA-M Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Peptides (CHEMONTID:0000348) Dipeptides (CHEMONTID:0004830) +0405_00030 C8H7NO 3.233333333 C1=CC2=C(C=CN2)C=C1O InChI=1S/C8H7NO/c10-7-1-2-8-6(5-7)3-4-9-8/h1-5,9-10H LMIQERWZRIFWNZ-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Indoles and derivatives (CHEMONTID:0000211) Hydroxyindoles (CHEMONTID:0004162) NA (NA) NA (NA) +0405_00031 C13H16N2O4 3.666666667 C1=CC=C(C=C1)CC(=O)N[C@@H](CCC(=O)N)C(=O)O InChI=1S/C13H16N2O4/c14-11(16)7-6-10(13(18)19)15-12(17)8-9-4-2-1-3-5-9/h1-5,10H,6-8H2,(H2,14,16)(H,15,17)(H,18,19)/t10-/m0/s1 JFLIEFSWGNOPJJ-JTQLQIEISA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0405_00032 C12H24NO4 3.7 CCCCC(=O)OC(CC(=O)O)C[N+](C)(C)C InChI=1S/C12H23NO4/c1-5-6-7-12(16)17-10(8-11(14)15)9-13(2,3)4/h10H,5-9H2,1-4H3/p+1 VSNFQQXVMPSASB-UHFFFAOYSA-O Organic compounds (CHEMONTID:0000000) Organic nitrogen compounds (CHEMONTID:0004707) Organonitrogen compounds (CHEMONTID:0000278) Quaternary ammonium salts (CHEMONTID:0000503) Cholines (CHEMONTID:0001012) Acyl cholines (CHEMONTID:0000386) +0405_00033 C17H20N4O6 3.85 CC1=CC2=C(C=C1C)N(C3=NC(=O)NC(=O)C3=N2)C[C@@H]([C@@H]([C@@H](CO)O)O)O InChI=1S/C17H20N4O6/c1-7-3-9-10(4-8(7)2)21(5-11(23)14(25)12(24)6-22)15-13(18-9)16(26)20-17(27)19-15/h3-4,11-12,14,22-25H,5-6H2,1-2H3,(H,20,26,27)/t11-,12+,14-/m0/s1 AUNGANRZJHBGPY-SCRDCRAPSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Pteridines and derivatives (CHEMONTID:0000109) Alloxazines and isoalloxazines (CHEMONTID:0000384) Flavins (CHEMONTID:0001249) NA (NA) +0405_00034 C14H18N2O3 4.183333333 C1C[C@H](N(C1)C(=O)[C@H](CC2=CC=CC=C2)N)C(=O)O InChI=1S/C14H18N2O3/c15-11(9-10-5-2-1-3-6-10)13(17)16-8-4-7-12(16)14(18)19/h1-3,5-6,11-12H,4,7-9,15H2,(H,18,19)/t11-,12-/m0/s1 WEQJQNWXCSUVMA-RYUDHWBXSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Peptides (CHEMONTID:0000348) Dipeptides (CHEMONTID:0004830) +0405_00035 C7H6O3 4.466666667 C1=CC=C(C(=C1)C(=O)O)O InChI=1S/C7H6O3/c8-6-4-2-1-3-5(6)7(9)10/h1-4,8H,(H,9,10) YGSDEFSMJLZEOE-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Benzoic acids and derivatives (CHEMONTID:0000176) Hydroxybenzoic acid derivatives (CHEMONTID:0001248) Salicylic acid and derivatives (CHEMONTID:0000487) +0405_00036 C11H11NO3 5.166666667 C1=CC=C2C(=C1)C(=CN2)CC(C(=O)O)O InChI=1S/C11H11NO3/c13-10(11(14)15)5-7-6-12-9-4-2-1-3-8(7)9/h1-4,6,10,12-13H,5H2,(H,14,15) XGILAAMKEQUXLS-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Indoles and derivatives (CHEMONTID:0000211) Indolyl carboxylic acids and derivatives (CHEMONTID:0001290) NA (NA) NA (NA) +0405_00037 C14H11N3O 5.283333333 C1=CC=C(C=C1)C(=O)C2=CC3=C(C=C2)N=C(N3)N InChI=1S/C14H11N3O/c15-14-16-11-7-6-10(8-12(11)17-14)13(18)9-4-2-1-3-5-9/h1-8H,(H3,15,16,17) GPMHHSJZGVOEFS-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Benzophenones (CHEMONTID:0000120) NA (NA) NA (NA) +0405_00038 C18H20N2O3 5.35 C1=CC=C(C=C1)C[C@@H](C(=O)N[C@@H](CC2=CC=CC=C2)C(=O)O)N InChI=1S/C18H20N2O3/c19-15(11-13-7-3-1-4-8-13)17(21)20-16(18(22)23)12-14-9-5-2-6-10-14/h1-10,15-16H,11-12,19H2,(H,20,21)(H,22,23)/t15-,16-/m0/s1 GKZIWHRNKRBEOH-HOTGVXAUSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Peptides (CHEMONTID:0000348) Dipeptides (CHEMONTID:0004830) +0405_00039 C15H28NO4 6.8 CCC/C=C/CCC(=O)OC(CC(=O)O)C[N+](C)(C)C InChI=1S/C15H27NO4/c1-5-6-7-8-9-10-15(19)20-13(11-14(17)18)12-16(2,3)4/h7-8,13H,5-6,9-12H2,1-4H3/p+1/b8-7+ YAZIZQKDCOMBCP-BQYQJAHWSA-O Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Fatty Acyls (CHEMONTID:0003909) Fatty acid esters (CHEMONTID:0000324) Acyl carnitines (CHEMONTID:0001095) NA (NA) +0405_00040 C11H11NO2 7.333333333 C1=CC=C2C(=C1)C(=CN2)CCC(=O)O InChI=1S/C11H11NO2/c13-11(14)6-5-8-7-12-10-4-2-1-3-9(8)10/h1-4,7,12H,5-6H2,(H,13,14) GOLXRNDWAUTYKT-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Indoles and derivatives (CHEMONTID:0000211) Indolyl carboxylic acids and derivatives (CHEMONTID:0001290) NA (NA) NA (NA) +0405_00041 C16H30NO4 7.65 CCCC/C=C/CCC(=O)OC(CC(=O)O)C[N+](C)(C)C InChI=1S/C16H29NO4/c1-5-6-7-8-9-10-11-16(20)21-14(12-15(18)19)13-17(2,3)4/h8-9,14H,5-7,10-13H2,1-4H3/p+1/b9-8+ YWRHWMGIEXGIKF-CMDGGOBGSA-O Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Fatty Acyls (CHEMONTID:0003909) Fatty acid esters (CHEMONTID:0000324) Acyl carnitines (CHEMONTID:0001095) NA (NA) +0405_00042 C12H12N2O3 7.7 CCN1C=C(C(=O)C2=C1N=C(C=C2)C)C(=O)O InChI=1S/C12H12N2O3/c1-3-14-6-9(12(16)17)10(15)8-5-4-7(2)13-11(8)14/h4-6H,3H2,1-2H3,(H,16,17) MHWLWQUZZRMNGJ-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Diazanaphthalenes (CHEMONTID:0004788) Naphthyridines (CHEMONTID:0001857) Naphthyridine carboxylic acids and derivatives (CHEMONTID:0001858) NA (NA) +0405_00043 C21H30O5 7.766666667 C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@H]2[C@H](C[C@]4([C@H]3CC[C@@]4(C(=O)CO)O)C)O InChI=1S/C21H30O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h9,14-16,18,22,24,26H,3-8,10-11H2,1-2H3/t14-,15-,16-,18+,19-,20-,21-/m0/s1 JYGXADMDTFJGBT-VWUMJDOOSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Steroids and steroid derivatives (CHEMONTID:0000258) Hydroxysteroids (CHEMONTID:0001295) 21-hydroxysteroids (CHEMONTID:0003095) NA (NA) +0405_00044 C17H30NO4 8.583333333 CC/C=C/C/C=C/CCC(=O)OC(CC(=O)O)C[N+](C)(C)C InChI=1S/C17H29NO4/c1-5-6-7-8-9-10-11-12-17(21)22-15(13-16(19)20)14-18(2,3)4/h6-7,9-10,15H,5,8,11-14H2,1-4H3/p+1/b7-6+,10-9+ RFFDJZQBHPFTBX-AVQMFFATSA-O Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Fatty Acyls (CHEMONTID:0003909) Fatty acid esters (CHEMONTID:0000324) Acyl carnitines (CHEMONTID:0001095) NA (NA) +0405_00045 C16H32NO4 8.616666667 CCCCCCCCC(=O)OC(CC(=O)O)C[N+](C)(C)C InChI=1S/C16H31NO4/c1-5-6-7-8-9-10-11-16(20)21-14(12-15(18)19)13-17(2,3)4/h14H,5-13H2,1-4H3/p+1 MPSPNFAQQQMFLK-UHFFFAOYSA-O Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Fatty Acyls (CHEMONTID:0003909) Fatty acid esters (CHEMONTID:0000324) NA (NA) NA (NA) +0405_00046 C17H32NO4 9.35 CCCCC/C=C/CCC(=O)OC(CC(=O)O)C[N+](C)(C)C InChI=1S/C17H31NO4/c1-5-6-7-8-9-10-11-12-17(21)22-15(13-16(19)20)14-18(2,3)4/h9-10,15H,5-8,11-14H2,1-4H3/p+1/b10-9+ OQWOHRPOYAVIOK-MDZDMXLPSA-O Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Fatty Acyls (CHEMONTID:0003909) Fatty acid esters (CHEMONTID:0000324) NA (NA) NA (NA) +0405_00047 C26H43NO6 9.966666667 C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@@H]([C@@H]([C@H]4[C@@]3(CC[C@H](C4)O)C)O)O)C InChI=1S/C26H43NO6/c1-14(4-7-20(29)27-13-21(30)31)16-5-6-17-22-18(9-11-25(16,17)2)26(3)10-8-15(28)12-19(26)23(32)24(22)33/h14-19,22-24,28,32-33H,4-13H2,1-3H3,(H,27,29)(H,30,31)/t14-,15-,16-,17+,18+,19+,22+,23-,24+,25-,26-/m1/s1 ZQYUKJFJPJDMMR-ZDWCHQGWSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Steroids and steroid derivatives (CHEMONTID:0000258) Bile acids, alcohols and derivatives (CHEMONTID:0001445) Glycinated bile acids and derivatives (CHEMONTID:0001124) NA (NA) +0405_00048 C33H34N4O6 10.65 CC\1=C(/C(=C/C2=C(C(=C(N2)/C=C\3/C(=C(C(=O)N3)C)C=C)C)CCC(=O)O)/N/C1=C\C4=NC(=O)C(=C4C)C=C)CCC(=O)O InChI=1S/C33H34N4O6/c1-7-20-19(6)32(42)37-27(20)14-25-18(5)23(10-12-31(40)41)29(35-25)15-28-22(9-11-30(38)39)17(4)24(34-28)13-26-16(3)21(8-2)33(43)36-26/h7-8,13-15,34-35H,1-2,9-12H2,3-6H3,(H,37,42)(H,38,39)(H,40,41)/b24-13?,27-14-,28-15- RCNSAJSGRJSBKK-LJMVIHTPSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Tetrapyrroles and derivatives (CHEMONTID:0001455) Bilirubins (CHEMONTID:0001593) NA (NA) NA (NA) +0405_00049 C19H36NO4 11.45 CCCCCC/C=C/CCCC(=O)OC(CC(=O)O)C[N+](C)(C)C InChI=1S/C19H35NO4/c1-5-6-7-8-9-10-11-12-13-14-19(23)24-17(15-18(21)22)16-20(2,3)4/h10-11,17H,5-9,12-16H2,1-4H3/p+1/b11-10+ PETYOUXDCHQKTQ-ZHACJKMWSA-O Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Fatty Acyls (CHEMONTID:0003909) Fatty acid esters (CHEMONTID:0000324) Acyl carnitines (CHEMONTID:0001095) NA (NA) +0405_00050 C26H43NO5 11.76666667 C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2CC[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C InChI=1S/C26H43NO5/c1-15(4-9-23(30)27-14-24(31)32)19-7-8-20-18-6-5-16-12-17(28)10-11-25(16,2)21(18)13-22(29)26(19,20)3/h15-22,28-29H,4-14H2,1-3H3,(H,27,30)(H,31,32)/t15-,16-,17-,18+,19-,20+,21+,22+,25+,26-/m1/s1 WVULKSPCQVQLCU-BUXLTGKBSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Steroids and steroid derivatives (CHEMONTID:0000258) Bile acids, alcohols and derivatives (CHEMONTID:0001445) Glycinated bile acids and derivatives (CHEMONTID:0001124) NA (NA) +0405_00051 C20H38NO4 11.81666667 CCCC/C=C/CCCCCCC(=O)OC(CC(=O)O)C[N+](C)(C)C InChI=1S/C20H37NO4/c1-5-6-7-8-9-10-11-12-13-14-15-20(24)25-18(16-19(22)23)17-21(2,3)4/h8-9,18H,5-7,10-17H2,1-4H3/p+1/b9-8+ UAPXOSVJNDUCJO-CMDGGOBGSA-O Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Fatty Acyls (CHEMONTID:0003909) Fatty acid esters (CHEMONTID:0000324) Acyl carnitines (CHEMONTID:0001095) NA (NA) +0405_00052 C21H38NO4 11.86666667 CCCC/C=C/C=C/CCCCCC(=O)OC(CC(=O)O)C[N+](C)(C)C InChI=1S/C21H37NO4/c1-5-6-7-8-9-10-11-12-13-14-15-16-21(25)26-19(17-20(23)24)18-22(2,3)4/h8-11,19H,5-7,12-18H2,1-4H3/p+1/b9-8+,11-10+ PVWHKAOMCLSWPF-BNFZFUHLSA-O Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Fatty Acyls (CHEMONTID:0003909) Fatty acid esters (CHEMONTID:0000324) Acyl carnitines (CHEMONTID:0001095) NA (NA) +0405_00053 C18H39NO2 12.6 CCCCCCCCCCCCCCC[C@H]([C@H](CO)N)O InChI=1S/C18H39NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(21)17(19)16-20/h17-18,20-21H,2-16,19H2,1H3/t17-,18+/m0/s1 OTKJDMGTUTTYMP-ZWKOTPCHSA-N Organic compounds (CHEMONTID:0000000) Organic nitrogen compounds (CHEMONTID:0004707) Organonitrogen compounds (CHEMONTID:0000278) Amines (CHEMONTID:0002449) Alkanolamines (CHEMONTID:0002460) 1,2-aminoalcohols (CHEMONTID:0001897) +0405_00054 C21H40NO4 12.68333333 CCCC/C=C/CCCCCCCC(=O)OC(CC(=O)O)C[N+](C)(C)C InChI=1S/C21H39NO4/c1-5-6-7-8-9-10-11-12-13-14-15-16-21(25)26-19(17-20(23)24)18-22(2,3)4/h8-9,19H,5-7,10-18H2,1-4H3/p+1/b9-8+ ABVVZYXTZLEOHP-CMDGGOBGSA-O Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Fatty Acyls (CHEMONTID:0003909) Fatty acid esters (CHEMONTID:0000324) Acyl carnitines (CHEMONTID:0001095) NA (NA) +0405_00055 C18H38NO5P 13 CCCCCCCCCCCCC/C=C/[C@H]([C@H](COP(=O)(O)O)N)O InChI=1S/C18H38NO5P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(20)17(19)16-24-25(21,22)23/h14-15,17-18,20H,2-13,16,19H2,1H3,(H2,21,22,23)/b15-14+/t17-,18+/m0/s1 DUYSYHSSBDVJSM-KRWOKUGFSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Sphingolipids (CHEMONTID:0000257) Phosphosphingolipids (CHEMONTID:0003392) NA (NA) NA (NA) +0405_00056 C23H42NO4 13.15 CCCCCCCC/C=C\C/C=C/CCC(=O)OC(CC(=O)O)C[N+](C)(C)C InChI=1S/C23H41NO4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23(27)28-21(19-22(25)26)20-24(2,3)4/h12-13,15-16,21H,5-11,14,17-20H2,1-4H3/p+1/b13-12-,16-15+ DPIJSJWXUXNTJD-OFXORYEXSA-O Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Fatty Acyls (CHEMONTID:0003909) Fatty acid esters (CHEMONTID:0000324) Acyl carnitines (CHEMONTID:0001095) NA (NA) +0405_00057 C24H40O4 13.31666667 C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2CC[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C InChI=1S/C24H40O4/c1-14(4-9-22(27)28)18-7-8-19-17-6-5-15-12-16(25)10-11-23(15,2)20(17)13-21(26)24(18,19)3/h14-21,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15-,16-,17+,18-,19+,20+,21+,23+,24-/m1/s1 KXGVEGMKQFWNSR-LLQZFEROSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Steroids and steroid derivatives (CHEMONTID:0000258) Bile acids, alcohols and derivatives (CHEMONTID:0001445) Hydroxy bile acids, alcohols and derivatives (CHEMONTID:0002194) Dihydroxy bile acids, alcohols and derivatives (CHEMONTID:0000516) +0405_00058 C21H42NO4 13.35 CCCCCCCCCCCCCC(=O)OC(CC(=O)O)C[N+](C)(C)C InChI=1S/C21H41NO4/c1-5-6-7-8-9-10-11-12-13-14-15-16-21(25)26-19(17-20(23)24)18-22(2,3)4/h19H,5-18H2,1-4H3/p+1 PSHXNVGSVNEJBD-UHFFFAOYSA-O Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Fatty Acyls (CHEMONTID:0003909) Fatty acid esters (CHEMONTID:0000324) NA (NA) NA (NA) +0405_00059 C22H44NO4 13.85 CCCCCCCCCCCCCCC(=O)OC(CC(=O)O)C[N+](C)(C)C InChI=1S/C22H43NO4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-22(26)27-20(18-21(24)25)19-23(2,3)4/h20H,5-19H2,1-4H3/p+1 MDDWQHVKSHTZTD-UHFFFAOYSA-O Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Fatty Acyls (CHEMONTID:0003909) Fatty acid esters (CHEMONTID:0000324) Acyl carnitines (CHEMONTID:0001095) NA (NA) +0405_00060 C8H8O5 13.86666667 C1=CC(=C(C=C1C(C(=O)O)O)O)O InChI=1S/C8H8O5/c9-5-2-1-4(3-6(5)10)7(11)8(12)13/h1-3,7,9-11H,(H,12,13) RGHMISIYKIHAJW-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Phenols (CHEMONTID:0000134) Benzenediols (CHEMONTID:0001286) Catechols (CHEMONTID:0000135) NA (NA) +0405_00061 C23H44NO4 13.86666667 CCCCCCCC/C=C\CCCCCC(=O)OC(CC(=O)O)C[N+](C)(C)C InChI=1S/C23H43NO4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23(27)28-21(19-22(25)26)20-24(2,3)4/h12-13,21H,5-11,14-20H2,1-4H3/p+1/b13-12- NRCCZFJHTDUMBS-SEYXRHQNSA-O Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Fatty Acyls (CHEMONTID:0003909) Fatty acid esters (CHEMONTID:0000324) Acyl carnitines (CHEMONTID:0001095) NA (NA) +0405_00062 C24H50NO7P 14.28333333 CCCCCCCCCCCCCCCC(=O)OC[C@@H](COP(=O)([O-])OCC[N+](C)(C)C)O InChI=1S/C24H50NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24(27)30-21-23(26)22-32-33(28,29)31-20-19-25(2,3)4/h23,26H,5-22H2,1-4H3/t23-/m0/s1 ASWBNKHCZGQVJV-QHCPKHFHSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Glycerophospholipids (CHEMONTID:0000256) Glycerophosphocholines (CHEMONTID:0002213) Lysophosphatidylcholines (CHEMONTID:0001413) 1-acyl-sn-glycero-3-phosphocholines (CHEMONTID:0001638) +0405_00063 C25H46NO4 14.36666667 CCCCC/C=C/C=C/CCCCCCCCC(=O)OC(CC(=O)O)C[N+](C)(C)C InChI=1S/C25H45NO4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25(29)30-23(21-24(27)28)22-26(2,3)4/h9-12,23H,5-8,13-22H2,1-4H3/p+1/b10-9+,12-11+ HQMPRWWWVKTZAS-HULFFUFUSA-O Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Fatty Acyls (CHEMONTID:0003909) Fatty acid esters (CHEMONTID:0000324) Acyl carnitines (CHEMONTID:0001095) NA (NA) +0405_00064 C26H54NO6P 14.4 CCCCCC/C=C\CCCCCCCCCCOC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)O InChI=1S/C26H54NO6P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22-31-24-26(28)25-33-34(29,30)32-23-21-27(2,3)4/h10-11,26,28H,5-9,12-25H2,1-4H3/b11-10-/t26-/m1/s1 HEEMBWYZIJABCR-ZXAYODBVSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Glycerophospholipids (CHEMONTID:0000256) Glycerophosphocholines (CHEMONTID:0002213) Monoalkylglycerophosphocholines (CHEMONTID:0001414) NA (NA) +0405_00065 C25H48NO4 15.16666667 CCCCCC/C=C\CCCCCCCCCC(=O)OC(CC(=O)O)C[N+](C)(C)C InChI=1S/C25H47NO4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25(29)30-23(21-24(27)28)22-26(2,3)4/h10-11,23H,5-9,12-22H2,1-4H3/p+1/b11-10- HOAMADDCQBUDDY-KHPPLWFESA-O Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Fatty Acyls (CHEMONTID:0003909) Fatty acid esters (CHEMONTID:0000324) Acyl carnitines (CHEMONTID:0001095) NA (NA) +0405_00066 C26H56NO6P 15.31666667 CCCCCCCCCCCCCCCCCCOC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)O InChI=1S/C26H56NO6P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22-31-24-26(28)25-33-34(29,30)32-23-21-27(2,3)4/h26,28H,5-25H2,1-4H3/t26-/m1/s1 XKBJVQHMEXMFDZ-AREMUKBSSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Glycerophospholipids (CHEMONTID:0000256) Glycerophosphocholines (CHEMONTID:0002213) Monoalkylglycerophosphocholines (CHEMONTID:0001414) NA (NA) +0405_00067 C16H22O4 15.66666667 CCCCOC(=O)C1=CC=CC=C1C(=O)OCCCC InChI=1S/C16H22O4/c1-3-5-11-19-15(17)13-9-7-8-10-14(13)16(18)20-12-6-4-2/h7-10H,3-6,11-12H2,1-2H3 DOIRQSBPFJWKBE-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Benzoic acids and derivatives (CHEMONTID:0000176) Benzoic acid esters (CHEMONTID:0001350) NA (NA) +0405_00068 C28H52NO7P 15.88333333 CCCCC/C=C\C/C=C\C/C=C\CCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)O InChI=1S/C28H52NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-28(31)34-25-27(30)26-36-37(32,33)35-24-23-29(2,3)4/h9-10,12-13,15-16,27,30H,5-8,11,14,17-26H2,1-4H3/b10-9-,13-12-,16-15-/t27-/m1/s1 BBNHCUBQEQJHIG-FZZJNMCHSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Glycerophospholipids (CHEMONTID:0000256) Glycerophosphocholines (CHEMONTID:0002213) Lysophosphatidylcholines (CHEMONTID:0001413) 1-acyl-sn-glycero-3-phosphocholines (CHEMONTID:0001638) +0405_00069 C27H52NO4 16.28333333 CCCCCCCC/C=C/CCCCCCCCCC(=O)OC(CC(=O)O)C[N+](C)(C)C InChI=1S/C27H51NO4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-27(31)32-25(23-26(29)30)24-28(2,3)4/h12-13,25H,5-11,14-24H2,1-4H3/p+1/b13-12+ PVOQPLSKYNZHOT-OUKQBFOZSA-O Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Fatty Acyls (CHEMONTID:0003909) Fatty acid esters (CHEMONTID:0000324) Acyl carnitines (CHEMONTID:0001095) NA (NA) +0405_00070 C18H37NO2 16.33333333 CCCCCCCCCCCCCCCC(=O)NCCO InChI=1S/C18H37NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(21)19-16-17-20/h20H,2-17H2,1H3,(H,19,21) HXYVTAGFYLMHSO-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboximidic acids and derivatives (CHEMONTID:0002285) Carboximidic acids (CHEMONTID:0002484) NA (NA) NA (NA) +0405_00071 C27H56NO7P 16.75 CCCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)O InChI=1S/C27H56NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-27(30)33-24-26(29)25-35-36(31,32)34-23-22-28(2,3)4/h26,29H,5-25H2,1-4H3 WYIMORDZGCUBAA-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Glycerophospholipids (CHEMONTID:0000256) Glycerophosphocholines (CHEMONTID:0002213) Lysophosphatidylcholines (CHEMONTID:0001413) 1-acyl-sn-glycero-3-phosphocholines (CHEMONTID:0001638) +0405_00072 C16H33NO 16.91666667 CCCCCCCCCCCCCCCC(=O)N InChI=1S/C16H33NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h2-15H2,1H3,(H2,17,18) HSEMFIZWXHQJAE-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Fatty Acyls (CHEMONTID:0003909) Fatty amides (CHEMONTID:0000331) NA (NA) NA (NA) +0405_00073 C20H39NO2 16.91666667 CCCCCCCC/C=C\CCCCCCCC(=O)NCCO InChI=1S/C20H39NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(23)21-18-19-22/h9-10,22H,2-8,11-19H2,1H3,(H,21,23)/b10-9- BOWVQLFMWHZBEF-KTKRTIGZSA-N Organic compounds (CHEMONTID:0000000) Organic nitrogen compounds (CHEMONTID:0004707) Organonitrogen compounds (CHEMONTID:0000278) Amines (CHEMONTID:0002449) Alkanolamines (CHEMONTID:0002460) 1,2-aminoalcohols (CHEMONTID:0001897) +0405_00074 C21H38O4 16.96666667 CCCCC/C=C\C/C=C\CCCCCCCC(=O)OCC(CO)O InChI=1S/C21H38O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(24)25-19-20(23)18-22/h6-7,9-10,20,22-23H,2-5,8,11-19H2,1H3/b7-6-,10-9- WECGLUPZRHILCT-HZJYTTRNSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Fatty Acyls (CHEMONTID:0003909) Lineolic acids and derivatives (CHEMONTID:0000504) NA (NA) NA (NA) +0405_00075 C18H30O2 17.05 CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)O InChI=1S/C18H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h3-4,6-7,9-10H,2,5,8,11-17H2,1H3,(H,19,20)/b4-3-,7-6-,10-9- DTOSIQBPPRVQHS-PDBXOOCHSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Fatty Acyls (CHEMONTID:0003909) Lineolic acids and derivatives (CHEMONTID:0000504) NA (NA) NA (NA) +0405_00076 C20H30O2 17.06666667 CC(C)C1=CC2=CC[C@@H]3[C@@]([C@H]2CC1)(CCC[C@@]3(C)C(=O)O)C InChI=1S/C20H30O2/c1-13(2)14-6-8-16-15(12-14)7-9-17-19(16,3)10-5-11-20(17,4)18(21)22/h7,12-13,16-17H,5-6,8-11H2,1-4H3,(H,21,22)/t16-,17+,19+,20+/m0/s1 RSWGJHLUYNHPMX-ONCXSQPRSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Prenol lipids (CHEMONTID:0000259) Diterpenoids (CHEMONTID:0001551) NA (NA) NA (NA) +0405_00077 C27H54NO4 17.1 CCCCCCCCCCCCCCCCCCCC(=O)OC(CC(=O)O)C[N+](C)(C)C InChI=1S/C27H53NO4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-27(31)32-25(23-26(29)30)24-28(2,3)4/h25H,5-24H2,1-4H3/p+1 SVJLJQBGUITFLI-UHFFFAOYSA-O Organic compounds (CHEMONTID:0000000) Organic nitrogen compounds (CHEMONTID:0004707) Organonitrogen compounds (CHEMONTID:0000278) Quaternary ammonium salts (CHEMONTID:0000503) Cholines (CHEMONTID:0001012) Acyl cholines (CHEMONTID:0000386) +0405_00078 C16H30O2 17.38333333 CCCCCC/C=C\CCCCCCCC(=O)O InChI=1S/C16H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h7-8H,2-6,9-15H2,1H3,(H,17,18)/b8-7- SECPZKHBENQXJG-FPLPWBNLSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Fatty Acyls (CHEMONTID:0003909) Fatty acids and conjugates (CHEMONTID:0000262) Long-chain fatty acids (CHEMONTID:0002949) NA (NA) +0405_00079 C18H35NO 17.45 CCCCCCCC/C=C\CCCCCCCC(=O)N InChI=1S/C18H35NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h9-10H,2-8,11-17H2,1H3,(H2,19,20)/b10-9- FATBGEAMYMYZAF-KTKRTIGZSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Fatty Acyls (CHEMONTID:0003909) Fatty amides (CHEMONTID:0000331) NA (NA) NA (NA) +0405_00080 C22H32O2 17.78333333 CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)O InChI=1S/C22H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24/h3-4,6-7,9-10,12-13,15-16,18-19H,2,5,8,11,14,17,20-21H2,1H3,(H,23,24)/b4-3-,7-6-,10-9-,13-12-,16-15-,19-18- MBMBGCFOFBJSGT-KUBAVDMBSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Fatty Acyls (CHEMONTID:0003909) Fatty acids and conjugates (CHEMONTID:0000262) Very long-chain fatty acids (CHEMONTID:0002950) NA (NA) +0405_00081 C20H32O2 17.88333333 CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)O InChI=1S/C20H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h6-7,9-10,12-13,15-16H,2-5,8,11,14,17-19H2,1H3,(H,21,22)/b7-6-,10-9-,13-12-,16-15- YZXBAPSDXZZRGB-DOFZRALJSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Fatty Acyls (CHEMONTID:0003909) Fatty acids and conjugates (CHEMONTID:0000262) Long-chain fatty acids (CHEMONTID:0002949) NA (NA) +0405_00082 C18H30O 17.91666667 CC(=CCC/C(=C/CC/C(=C/CCC(=O)C)/C)/C)C InChI=1S/C18H30O/c1-15(2)9-6-10-16(3)11-7-12-17(4)13-8-14-18(5)19/h9,11,13H,6-8,10,12,14H2,1-5H3/b16-11+,17-13+ LTUMRKDLVGQMJU-IUBLYSDUSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Prenol lipids (CHEMONTID:0000259) Diterpenoids (CHEMONTID:0001551) Acyclic diterpenoids (CHEMONTID:0001357) NA (NA) +0405_00083 C29H58NO4 18.11666667 CCCCCCCCCCCCCCCCCCCCCC(=O)OC(CC(=O)O)C[N+](C)(C)C InChI=1S/C29H57NO4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-29(33)34-27(25-28(31)32)26-30(2,3)4/h27H,5-26H2,1-4H3/p+1 IUMXSSOVGPXXJL-UHFFFAOYSA-O Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Fatty Acyls (CHEMONTID:0003909) Fatty acid esters (CHEMONTID:0000324) NA (NA) NA (NA) +0405_00084 C20H30O2 18.13333333 CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)O InChI=1S/C20H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h3-4,6-7,9-10,12-13,15-16H,2,5,8,11,14,17-19H2,1H3,(H,21,22)/b4-3-,7-6-,10-9-,13-12-,16-15- JAZBEHYOTPTENJ-JLNKQSITSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Fatty Acyls (CHEMONTID:0003909) Fatty acids and conjugates (CHEMONTID:0000262) Long-chain fatty acids (CHEMONTID:0002949) NA (NA) +0405_00085 C20H34O2 18.41666667 CCCCC/C=C\C/C=C\C/C=C\CCCCCCC(=O)O InChI=1S/C20H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h6-7,9-10,12-13H,2-5,8,11,14-19H2,1H3,(H,21,22)/b7-6-,10-9-,13-12- HOBAELRKJCKHQD-QNEBEIHSSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Fatty Acyls (CHEMONTID:0003909) Fatty acids and conjugates (CHEMONTID:0000262) Long-chain fatty acids (CHEMONTID:0002949) NA (NA) +0405_00086 C16H32O2 18.45 CCCCCCCCCCCCCCCC(=O)O InChI=1S/C16H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h2-15H2,1H3,(H,17,18) IPCSVZSSVZVIGE-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Fatty Acyls (CHEMONTID:0003909) Fatty acids and conjugates (CHEMONTID:0000262) Long-chain fatty acids (CHEMONTID:0002949) NA (NA) +0405_00087 C18H37NO 18.45 CCCCCCCCCCCCCCCCCC(=O)N InChI=1S/C18H37NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h2-17H2,1H3,(H2,19,20) LYRFLYHAGKPMFH-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboximidic acids and derivatives (CHEMONTID:0002285) Carboximidic acids (CHEMONTID:0002484) NA (NA) NA (NA) +0405_00088 C22H43NO 18.78333333 CCCCCCCC/C=C\CCCCCCCCCCCC(=O)N InChI=1S/C22H43NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24/h9-10H,2-8,11-21H2,1H3,(H2,23,24)/b10-9- UAUDZVJPLUQNMU-KTKRTIGZSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Fatty Acyls (CHEMONTID:0003909) Fatty amides (CHEMONTID:0000331) NA (NA) NA (NA) +0405_00089 C18H34O2 18.85 CCCCCC/C=C/CCCCCCCCCC(=O)O InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h7-8H,2-6,9-17H2,1H3,(H,19,20)/b8-7+ UWHZIFQPPBDJPM-BQYQJAHWSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Fatty Acyls (CHEMONTID:0003909) Fatty acids and conjugates (CHEMONTID:0000262) Long-chain fatty acids (CHEMONTID:0002949) NA (NA) +0405_00090 C31H62NO4 19.03333333 CCCCCCCCCCCCCCCCCCCCCCCC(=O)OC(CC(=O)O)C[N+](C)(C)C InChI=1S/C31H61NO4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-31(35)36-29(27-30(33)34)28-32(2,3)4/h29H,5-28H2,1-4H3/p+1 YDUFZFUYBBPVLJ-UHFFFAOYSA-O Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Fatty Acyls (CHEMONTID:0003909) Fatty acid esters (CHEMONTID:0000324) Acyl carnitines (CHEMONTID:0001095) NA (NA) +0405_00091 C33H64NO4 19.13333333 CCCCCCCCCCCCCC/C=C/CCCCCCCCCC(=O)OC(CC(=O)O)C[N+](C)(C)C InChI=1S/C33H63NO4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-33(37)38-31(29-32(35)36)30-34(2,3)4/h18-19,31H,5-17,20-30H2,1-4H3/p+1/b19-18+ HDCKEMMZMZBAHM-VHEBQXMUSA-O Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Fatty Acyls (CHEMONTID:0003909) Fatty acid esters (CHEMONTID:0000324) Acyl carnitines (CHEMONTID:0001095) NA (NA) +0405_00092 C27H44O2 19.35 C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2C(=O)C=C4[C@@]3(CC[C@@H](C4)O)C)C InChI=1S/C27H44O2/c1-17(2)7-6-8-18(3)21-9-10-22-25-23(12-14-27(21,22)5)26(4)13-11-20(28)15-19(26)16-24(25)29/h16-18,20-23,25,28H,6-15H2,1-5H3/t18-,20+,21-,22+,23+,25+,26+,27-/m1/s1 YIKKMWSQVKJCOP-ABXCMAEBSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Steroids and steroid derivatives (CHEMONTID:0000258) Cholestane steroids (CHEMONTID:0003566) Cholesterols and derivatives (CHEMONTID:0001469) NA (NA) +0405_00093 C33H66NO4 19.83333333 CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OC(CC(=O)O)C[N+](C)(C)C InChI=1S/C33H65NO4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-33(37)38-31(29-32(35)36)30-34(2,3)4/h31H,5-30H2,1-4H3/p+1 KOCKWDDTAHPJSX-UHFFFAOYSA-O Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Fatty Acyls (CHEMONTID:0003909) Fatty acid esters (CHEMONTID:0000324) NA (NA) NA (NA) +0405_00094 C20H38O2 20.1 CCCCCCCC/C=C/CCCCCCCCCC(=O)O InChI=1S/C20H38O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h9-10H,2-8,11-19H2,1H3,(H,21,22)/b10-9+ BITHHVVYSMSWAG-MDZDMXLPSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Fatty Acyls (CHEMONTID:0003909) Fatty acids and conjugates (CHEMONTID:0000262) Long-chain fatty acids (CHEMONTID:0002949) NA (NA) +0405_00095 C42H78NO8P 20.25 CCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCC/C=C\C/C=C\C/C=C\CCCCC)COP(=O)([O-])OCC[N+](C)(C)C InChI=1S/C42H78NO8P/c1-6-8-10-12-14-16-18-19-20-21-22-23-25-26-28-30-32-34-41(44)48-38-40(39-50-52(46,47)49-37-36-43(3,4)5)51-42(45)35-33-31-29-27-24-17-15-13-11-9-7-2/h14,16,19-20,22-23,40H,6-13,15,17-18,21,24-39H2,1-5H3/b16-14-,20-19-,23-22-/t40-/m1/s1 VKVSSDKCKXJFIM-AFYHZPHLSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Glycerophospholipids (CHEMONTID:0000256) Glycerophosphocholines (CHEMONTID:0002213) Phosphatidylcholines (CHEMONTID:0001408) NA (NA) +0405_00096 C24H38O4 20.8 CC(C)CCCCCOC(=O)C1=CC=CC=C1C(=O)OCCCCCC(C)C InChI=1S/C24H38O4/c1-19(2)13-7-5-11-17-27-23(25)21-15-9-10-16-22(21)24(26)28-18-12-6-8-14-20(3)4/h9-10,15-16,19-20H,5-8,11-14,17-18H2,1-4H3 IJFPVINAQGWBRJ-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Benzoic acids and derivatives (CHEMONTID:0000176) Benzoic acid esters (CHEMONTID:0001350) NA (NA) +0405_00097 C24H38O4 21.36666667 CCCCCCCCOC(=O)C1=CC=CC=C1C(=O)OCCCCCCCC InChI=1S/C24H38O4/c1-3-5-7-9-11-15-19-27-23(25)21-17-13-14-18-22(21)24(26)28-20-16-12-10-8-6-4-2/h13-14,17-18H,3-12,15-16,19-20H2,1-2H3 MQIUGAXCHLFZKX-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Benzoic acids and derivatives (CHEMONTID:0000176) Benzoic acid esters (CHEMONTID:0001350) NA (NA) +0405_00098 C27H44O 21.75 C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=CC(=O)CC[C@]34C)C InChI=1S/C27H44O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h17-19,22-25H,6-16H2,1-5H3/t19-,22+,23-,24+,25+,26+,27-/m1/s1 NYOXRYYXRWJDKP-GYKMGIIDSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Steroids and steroid derivatives (CHEMONTID:0000258) Cholestane steroids (CHEMONTID:0003566) Cholesterols and derivatives (CHEMONTID:0001469) NA (NA) +0405_00099 C48H80NO8P 21.96666667 CCCCCCCC/C=C\C/C=C\C/C=C\CCCC(=O)O[C@H](COC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)COP(=O)([O-])OCC[N+](C)(C)C InChI=1S/C48H80NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-40-47(50)54-44-46(45-56-58(52,53)55-43-42-49(3,4)5)57-48(51)41-39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h8,10,14,16,20-23,26-29,32-35,46H,6-7,9,11-13,15,17-19,24-25,30-31,36-45H2,1-5H3/b10-8-,16-14-,22-20-,23-21-,28-26-,29-27-,34-32-,35-33-/t46-/m1/s1 SIMZOWLEIOYZJX-VRCXRDLJSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Glycerophospholipids (CHEMONTID:0000256) Glycerophosphocholines (CHEMONTID:0002213) Phosphatidylcholines (CHEMONTID:0001408) NA (NA) diff --git a/processed_data/0405/0405_validation_qspr_outliers.tsv b/processed_data/0405/0405_validation_qspr_outliers.tsv new file mode 100644 index 000000000..4d59bd1af --- /dev/null +++ b/processed_data/0405/0405_validation_qspr_outliers.tsv @@ -0,0 +1,8 @@ +id error +0405_00017 7.4806562330752655 +0405_00018 8.078168142159617 +0405_00021 4.81448191265482 +0405_00029 6.035957976607542 +0405_00033 7.15186002619301 +0405_00043 4.9616858422646315 +0405_00060 11.424566818382706 diff --git a/processed_data/0406/0406_descriptors_canonical_success.tsv b/processed_data/0406/0406_descriptors_canonical_success.tsv new file mode 100644 index 000000000..5452ab5ab --- /dev/null +++ b/processed_data/0406/0406_descriptors_canonical_success.tsv @@ -0,0 +1,36 @@ +id Wlambda1.unity Wlambda2.unity Wlambda3.unity Wnu1.unity Wnu2.unity Wgamma1.unity Wgamma2.unity Wgamma3.unity Weta1.unity Weta2.unity Weta3.unity WT.unity WA.unity WV.unity WK.unity WG.unity WD.unity BCUTw.1l BCUTw.1h BCUTc.1l BCUTc.1h BCUTp.1l BCUTp.1h Fsp3 XLogP MW LipinskiFailures nRotB MLogP nAtomP nAtomLC nB nBase nAtom nAromBond naAromAtom ALogP ALogp2 AMR nAcid nSmallRings nAromRings nRingBlocks nAromBlocks nRings3 nRings4 nRings5 nRings6 nRings7 nRings8 nRings9 tpsaEfficiency Zagreb WPATH WPOL WTPT.1 WTPT.2 WTPT.3 WTPT.4 WTPT.5 VAdjMat VABC TopoPSA topoShape geomShape PetitjeanNumber MDEC.11 MDEC.12 MDEC.13 MDEC.14 MDEC.22 MDEC.23 MDEC.24 MDEC.33 MDEC.34 MDEC.44 MDEO.11 MDEO.12 MDEO.22 MDEN.11 MDEN.12 MDEN.13 MDEN.22 MDEN.23 MDEN.33 khs.sLi khs.ssBe khs.ssssBe khs.ssBH khs.sssB khs.ssssB khs.sCH3 khs.dCH2 khs.ssCH2 khs.tCH khs.dsCH khs.aaCH khs.sssCH khs.ddC khs.tsC khs.dssC khs.aasC khs.aaaC khs.ssssC khs.sNH3 khs.sNH2 khs.ssNH2 khs.dNH khs.ssNH khs.aaNH khs.tN khs.sssNH khs.dsN khs.aaN khs.sssN khs.ddsN khs.aasN khs.ssssN khs.sOH khs.dO khs.ssO khs.aaO khs.sF khs.sSiH3 khs.ssSiH2 khs.sssSiH khs.ssssSi khs.sPH2 khs.ssPH khs.sssP khs.dsssP khs.sssssP khs.sSH khs.dS khs.ssS khs.aaS khs.dssS khs.ddssS khs.sCl khs.sGeH3 khs.ssGeH2 khs.sssGeH khs.ssssGe khs.sAsH2 khs.ssAsH khs.sssAs khs.sssdAs khs.sssssAs khs.sSeH khs.dSe khs.ssSe khs.aaSe khs.dssSe khs.ddssSe khs.sBr khs.sSnH3 khs.ssSnH2 khs.sssSnH khs.ssssSn khs.sI khs.sPbH3 khs.ssPbH2 khs.sssPbH khs.ssssPb Kier1 Kier2 Kier3 HybRatio fragC FMF ECCEN SP.0 SP.1 SP.2 SP.3 SP.4 SP.5 SP.6 SP.7 VP.0 VP.1 VP.2 VP.3 VP.4 VP.5 VP.6 VP.7 SPC.4 SPC.5 SPC.6 VPC.4 VPC.5 VPC.6 SC.3 SC.4 SC.5 SC.6 VC.3 VC.4 VC.5 VC.6 SCH.3 SCH.4 SCH.5 SCH.6 SCH.7 VCH.3 VCH.4 VCH.5 VCH.6 VCH.7 C1SP1 C2SP1 C1SP2 C2SP2 C3SP2 C1SP3 C2SP3 C3SP3 C4SP3 ATSp1 ATSp2 ATSp3 ATSp4 ATSp5 ATSm1 ATSm2 ATSm3 ATSm4 ATSm5 ATSc1 ATSc2 ATSc3 ATSc4 ATSc5 nHBDon nHBAcc PPSA.1 PPSA.2 PPSA.3 PNSA.1 PNSA.2 PNSA.3 DPSA.1 DPSA.2 DPSA.3 FPSA.1 FPSA.2 FPSA.3 FNSA.1 FNSA.2 FNSA.3 WPSA.1 WPSA.2 WPSA.3 WNSA.1 WNSA.2 WNSA.3 RPCG RNCG RPCS RNCS THSA TPSA RHSA RPSA bpol apol MOMI.X MOMI.Y MOMI.Z MOMI.XY MOMI.XZ MOMI.YZ MOMI.R LOBMAX LOBMIN GRAV.1 GRAV.2 GRAV.3 GRAVH.1 GRAVH.2 GRAVH.3 GRAV.4 GRAV.5 GRAV.6 +0406_00001 11.99624943880476 15.999992976627006 -0.38681685717416425 0.2671108816925888 4.012282661935381 9.535733071916178 0.2 -0.552 210.18379114398488 0 4 2.01 7 9 15 0 25 0 0 0.055199999999999916 0.003047039999999991 53.9506 2 1 1 1 1 0 0 0 1 0 0 0 0.4514578686441698 70 374 19 29.075782816382517 1.9383855210921679 12.142793258249036 12.142793258249036 0 4.906890595608519 94.83 1 0.5 0 0 0 0 4.251415002085969 11.093408616786501 0 3.879176139868348 0 0 2.0444118695129676 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 4 1 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 13.066666666666666 5.915 4.1652892561983474 0.2 415.05 0.4 181 11.422285251880867 7.002907755397976 6.557372566177702 4.265887125110983 3.2672931531838616 2.7616431645716832 1.2578332204574154 0.7942118157365038 7.751995494562278 4.239587839006481 3.0802184372859154 1.972297346687783 1.2289884038768286 0.7503083727682709 0.309313236467612 0.14484718221690737 2.0650643732806038 2.7894743781686246 4.089639747042727 0.6704116045858449 0.7662360547698975 0.7658051408317661 1.3330061885466302 0 0.2041241452319315 0 0.39007706683715965 0 0.05265459068448683 0 0 0 0 0.08333333333333333 0.13144585576580214 0 0 0 0.027777777777777776 0.028460107352488433 0 0 2 5 1 0 1 1 0 712.29744756279 799.3351262370301 1034.3380016405793 974.6679657279053 768.6467433061526 18.87234517770473 16.660459885662817 23.541489933877273 21.65673581706051 21.653011748458205 0.45010611250042 -0.18343943464366444 0.036567416100723574 2.748306198725765e-4 -0.20347177791041643 3 5 12.848069999999998 28.277929999999998 +0406_00002 11.996122366231635 16.008339664859633 -0.4073417756059544 0.19423119119609555 4.350040451787006 9.898958393030217 0.5185185185185185 -1.7410000000000012 580.5356423216723 3 7 2.8899999999999997 10 21 45 0 73 0 0 -3.7727000000000004 14.233265290000002 142.3225 0 5 2 4 2 0 0 0 5 0 0 0 0.38791462652923253 222 6600 76 83.68374054397955 2.0410668425360865 38.35401460816574 38.35401460816574 0 6.491853096329675 225.05999999999997 1 0.5 0 0 0 0 8.594451034362635 31.380559203561262 0 23.233906180579403 0 0 3.6191690467197315 5.869381418574973 1.5966131437576627 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3 0 0 7 11 0 0 1 5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 8 1 5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 32.39506172839506 13.96694214876033 6.975003018959063 0.5185185185185185 4289.14 0.7317073170731707 1385 29.421556294021848 19.603794503572132 18.046910639627885 16.542419937872914 12.902687371166648 10.367817516456034 7.604749919142074 5.291329430427054 21.540823695755748 12.991102414217831 10.091050483066358 7.346759134010304 4.9217516127093015 3.3620502602896347 1.9288862501816417 1.1052280038730549 8.53186652806568 12.848881749699943 18.40221493966713 2.733987233459755 3.3530158942277253 3.9212793206472667 3.101400519393251 0 1.0769443838464432 0 1.3388632544178194 0 0.232889510463452 0 0 0 0 0.29765211295816896 0.8092104199004035 0 0 0 0.12504565241523793 0.2307190412431147 0 0 0 11 2 4 10 0 0 2474.570171557761 2956.866954503423 4242.944241479149 4554.034044619275 3917.1778876266653 51.842566497573245 51.309747565518705 78.17588133932392 95.92057169473347 83.0432657151213 1.6867825901288545 -0.4841657189486141 -0.5754145524171348 0.06348888181452575 0.044853154042127766 8 14 45.520624 80.085376 +0406_00003 11.996125643942447 16.008336128702105 -0.4109769704358359 0.19376711428376 4.4745094000312395 11.817263946955926 0.4230769230769231 -2.309000000000001 564.4931434095812 3 4 2.7800000000000002 20 16 44 0 68 0 0 -4.469300000000003 19.97464249000003 138.98270000000002 0 5 3 4 2 0 0 0 5 0 0 0 0.4379347994736456 222 4711 82 81.35379884971255 2.0338449712428135 37.385992434099606 37.385992434099606 0 6.459431618637297 247.05999999999995 0.875 0.4666666666666667 0 0 0 0 4.343052566806591 25.103153583396992 0 43.09003349759795 0 0 7.4546582529575325 5.875750998649351 0.5723571212766659 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2 0 0 5 9 0 0 0 7 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 10 1 2 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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nRingBlocks nAromBlocks nRings3 nRings4 nRings5 nRings6 nRings7 nRings8 nRings9 tpsaEfficiency Zagreb WPATH WPOL WTPT.1 WTPT.2 WTPT.3 WTPT.4 WTPT.5 VAdjMat VABC TopoPSA topoShape geomShape PetitjeanNumber MDEC.11 MDEC.12 MDEC.13 MDEC.14 MDEC.22 MDEC.23 MDEC.24 MDEC.33 MDEC.34 MDEC.44 MDEO.11 MDEO.12 MDEO.22 MDEN.11 MDEN.12 MDEN.13 MDEN.22 MDEN.23 MDEN.33 khs.sLi khs.ssBe khs.ssssBe khs.ssBH khs.sssB khs.ssssB khs.sCH3 khs.dCH2 khs.ssCH2 khs.tCH khs.dsCH khs.aaCH khs.sssCH khs.ddC khs.tsC khs.dssC khs.aasC khs.aaaC khs.ssssC khs.sNH3 khs.sNH2 khs.ssNH2 khs.dNH khs.ssNH khs.aaNH khs.tN khs.sssNH khs.dsN khs.aaN khs.sssN khs.ddsN khs.aasN khs.ssssN khs.sOH khs.dO khs.ssO khs.aaO khs.sF khs.sSiH3 khs.ssSiH2 khs.sssSiH khs.ssssSi khs.sPH2 khs.ssPH khs.sssP khs.dsssP khs.sssssP khs.sSH khs.dS khs.ssS khs.aaS khs.dssS khs.ddssS khs.sCl khs.sGeH3 khs.ssGeH2 khs.sssGeH khs.ssssGe khs.sAsH2 khs.ssAsH khs.sssAs khs.sssdAs khs.sssssAs khs.sSeH khs.dSe khs.ssSe khs.aaSe khs.dssSe khs.ddssSe khs.sBr khs.sSnH3 khs.ssSnH2 khs.sssSnH khs.ssssSn khs.sI khs.sPbH3 khs.ssPbH2 khs.sssPbH khs.ssssPb Kier1 Kier2 Kier3 HybRatio fragC FMF ECCEN SP.0 SP.1 SP.2 SP.3 SP.4 SP.5 SP.6 SP.7 VP.0 VP.1 VP.2 VP.3 VP.4 VP.5 VP.6 VP.7 SPC.4 SPC.5 SPC.6 VPC.4 VPC.5 VPC.6 SC.3 SC.4 SC.5 SC.6 VC.3 VC.4 VC.5 VC.6 SCH.3 SCH.4 SCH.5 SCH.6 SCH.7 VCH.3 VCH.4 VCH.5 VCH.6 VCH.7 C1SP1 C2SP1 C1SP2 C2SP2 C3SP2 C1SP3 C2SP3 C3SP3 C4SP3 ATSp1 ATSp2 ATSp3 ATSp4 ATSp5 ATSm1 ATSm2 ATSm3 ATSm4 ATSm5 ATSc1 ATSc2 ATSc3 ATSc4 ATSc5 nHBDon nHBAcc PPSA.1 PPSA.2 PPSA.3 PNSA.1 PNSA.2 PNSA.3 DPSA.1 DPSA.2 DPSA.3 FPSA.1 FPSA.2 FPSA.3 FNSA.1 FNSA.2 FNSA.3 WPSA.1 WPSA.2 WPSA.3 WNSA.1 WNSA.2 WNSA.3 RPCG RNCG RPCS RNCS THSA TPSA RHSA RPSA bpol apol MOMI.X MOMI.Y MOMI.Z MOMI.XY MOMI.XZ MOMI.YZ MOMI.R LOBMAX LOBMIN GRAV.1 GRAV.2 GRAV.3 GRAVH.1 GRAVH.2 GRAVH.3 GRAV.4 GRAV.5 GRAV.6 +0406_00001 11.99624943880476 15.999992976627006 -0.38681685717416425 0.2671108816925888 4.012282661935381 9.535733071916178 0.2 -0.552 210.18379114398488 0 4 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13,15,29,44,68,73,74,89,92,129,134,153,170,220,245,260,269,282,288,296,311,322,326,327,330,346,347,348,362,369,416,435,446,461,473,508,515,534,540,550,555,562,569,575,597,626,628,640,654,657,660,676,719,724,756,759,787,791,812,875,882,902,927,936,947,968,974 +0406_00006 13,15,26,29,44,68,73,74,79,89,92,126,129,134,139,153,154,173,196,220,245,260,269,277,282,288,296,311,322,326,327,330,346,347,348,362,369,416,435,446,447,461,467,508,515,523,534,538,540,541,550,555,569,575,608,626,628,634,640,654,657,676,681,719,734,754,756,759,770,782,783,787,791,812,855,875,882,883,927,936,947,968,974,982,1000 +0406_00007 15,26,33,79,83,89,114,126,134,139,153,154,173,196,220,240,245,256,260,272,277,290,311,316,326,327,330,335,346,347,364,369,435,447,461,467,473,481,490,505,508,515,523,532,538,548,549,550,608,626,628,634,654,666,667,681,694,699,707,717,719,734,754,770,778,782,783,787,791,801,812,827,855,875,882,883,925,936,948,950,958,968,974,980,982,1000,1006,1022 +0406_00008 15,33,73,83,89,114,134,153,170,220,240,245,256,260,272,290,311,316,326,327,330,335,346,347,364,369,382,435,461,473,481,490,505,508,515,532,548,549,550,562,597,626,628,654,660,666,667,694,699,707,717,719,724,778,782,787,791,801,812,827,882,925,936,948,950,958,968,974,980,1006,1022 +0406_00009 15,20,26,29,37,53,68,77,79,89,93,126,134,139,141,153,154,163,173,196,213,220,260,261,277,296,298,304,311,326,327,330,346,347,353,354,361,369,435,447,461,467,508,515,523,538,541,550,551,578,608,626,628,634,637,640,676,681,712,713,719,727,734,741,754,770,782,783,787,791,812,825,850,855,859,875,882,883,927,936,947,952,955,968,974,982,1000 +0406_00010 20,29,37,53,68,73,77,89,93,134,141,153,163,170,213,220,260,261,296,298,304,311,326,327,330,346,347,353,354,361,369,435,461,473,508,515,550,551,562,578,597,626,628,637,640,660,676,712,713,719,724,727,741,787,791,812,825,850,859,882,902,927,936,947,952,955,968,974 +0406_00011 20,53,68,72,73,77,89,93,128,134,141,153,163,170,220,236,260,261,298,304,311,326,327,330,346,347,353,354,369,382,435,461,473,490,508,515,550,551,562,578,596,597,620,626,628,637,640,660,676,712,719,724,727,733,741,763,787,791,812,825,826,850,882,936,947,952,955,968,974,1000 +0406_00012 13,15,29,44,68,73,74,89,92,129,134,245,268,269,282,288,322,348,362,416,461,508,515,534,540,550,555,569,575,620,626,640,654,657,676,733,756,759,827,875,927,947,968 +0406_00013 4,15,29,33,98,114,126,134,163,197,204,245,256,272,275,303,335,347,353,364,461,508,515,532,548,549,550,618,626,640,654,676,705,708,709,717,756,759,778,782,801,827,855,917,925,927,936,947,948,950,968,970,1006 +0406_00014 15,21,96,124,128,134,219,245,259,260,268,316,330,335,347,350,353,419,425,438,442,461,468,499,500,505,508,513,515,549,550,620,626,640,661,676,683,697,710,733,748,778,780,798,827,918,936,947,948,951,968,996 +0406_00015 3,8,14,15,20,26,34,35,60,73,89,94,99,124,134,135,139,153,161,169,170,178,179,184,193,198,220,222,238,244,245,260,263,265,285,289,303,319,326,330,339,347,361,363,384,390,423,425,435,441,461,467,479,494,499,508,513,526,532,540,562,565,608,626,635,636,651,656,659,677,686,696,698,699,711,712,719,725,727,760,769,770,772,790,804,807,819,866,872,878,883,916,922,936,948,956,964,968,974,980,989,995,998,1006,1009,1010,1014,1018,1022 +0406_00016 3,8,14,15,20,26,35,56,60,63,65,73,89,94,134,135,153,156,161,167,169,170,179,184,185,193,198,220,222,238,244,245,260,263,285,287,289,303,311,321,326,327,330,331,346,347,363,369,384,390,410,422,423,425,435,461,467,479,494,499,508,513,517,526,540,547,556,562,602,608,609,626,635,636,651,656,660,677,686,689,691,696,698,710,711,712,719,727,733,749,760,762,770,772,787,790,791,804,819,872,878,883,908,916,922,934,936,948,956,965,968,974,980,989,995,998,1006,1009,1010,1014,1018,1022 +0406_00017 3,8,14,15,20,26,30,34,60,73,79,89,94,113,134,135,139,151,153,154,161,167,169,170,178,184,193,198,220,222,238,244,245,260,267,285,289,326,347,348,363,382,390,423,425,435,461,467,471,479,494,499,508,513,526,530,540,562,570,608,609,613,626,635,636,642,651,656,665,666,677,696,698,699,711,719,727,760,762,770,772,790,804,805,819,822,831,838,872,873,878,883,886,911,915,916,922,929,936,938,948,956,963,964,968,972,974,980,982,995,1006,1009,1010,1014,1022 +0406_00018 15,29,33,83,114,126,134,204,245,256,260,272,290,335,347,364,461,481,505,508,515,532,548,549,550,626,640,654,666,676,694,717,756,759,778,782,801,812,827,917,925,927,936,947,948,950,958,968,980,1006 +0406_00019 3,8,14,15,20,26,34,35,60,73,89,94,134,135,138,157,161,169,170,178,179,184,193,197,198,220,222,230,238,244,245,260,263,274,285,287,289,303,322,330,339,347,358,363,384,390,423,425,435,461,467,479,494,499,505,508,513,526,534,540,546,562,581,584,608,625,626,635,636,651,656,677,686,696,698,699,711,712,719,727,760,770,772,790,804,819,824,872,878,883,916,922,936,948,956,960,963,964,968,974,980,989,995,998,1006,1009,1010,1014,1018,1022 +0406_00020 4,11,15,17,29,35,54,71,91,134,194,245,281,330,347,353,364,365,375,388,420,449,461,468,474,508,513,515,531,549,550,567,568,618,626,640,654,656,665,676,705,728,748,756,759,778,841,843,861,947,948,968 +0406_00021 3,8,14,15,20,26,30,60,73,89,94,134,135,139,151,153,154,161,167,169,170,184,185,193,198,220,222,238,244,245,260,267,285,287,289,321,326,347,348,363,390,422,423,425,435,461,467,479,494,499,508,513,526,540,556,562,570,608,609,626,635,636,640,642,651,656,677,689,696,698,710,711,719,727,733,760,770,772,790,804,805,819,822,831,838,872,878,883,885,915,916,922,934,936,938,948,956,963,965,968,974,978,980,995,1006,1009,1010,1014,1022 +0406_00022 20,29,37,53,68,72,77,93,134,141,163,261,298,304,330,353,354,361,508,515,550,551,578,620,626,637,640,676,712,713,727,733,741,763,825,850,947,952,955,968 +0406_00023 3,8,14,15,20,26,35,60,73,89,94,134,135,161,167,169,170,179,184,185,193,198,220,222,238,244,245,260,263,285,287,289,303,321,330,347,363,384,390,422,423,425,435,461,467,479,494,499,508,513,526,540,556,562,570,608,609,626,635,636,640,651,656,677,686,689,696,698,710,711,712,719,727,733,760,770,772,790,804,819,838,872,878,883,885,916,922,934,936,948,956,965,968,974,978,980,989,995,998,1006,1009,1010,1014,1018,1022 +0406_00024 8,14,15,20,26,30,36,60,72,73,89,94,131,134,135,139,151,153,154,161,167,170,187,193,194,198,220,222,260,267,274,285,289,297,318,325,326,347,348,363,390,419,425,435,436,452,457,461,467,479,494,495,499,508,519,532,544,558,562,568,570,608,626,635,636,651,654,656,677,706,719,727,760,770,772,790,796,804,805,819,822,827,831,838,872,883,892,895,915,934,936,938,948,956,966,968,973,974,980,981,988,989,995,1003,1006,1010,1014,1022,1023 +0406_00025 3,8,14,15,20,26,35,60,73,89,94,134,135,161,167,169,170,179,184,185,193,198,220,222,238,244,245,260,263,285,287,289,303,321,330,347,363,384,390,422,423,425,435,461,467,479,494,499,508,513,526,540,556,562,570,608,609,626,635,636,640,651,656,677,686,689,696,698,710,711,712,719,727,733,760,770,772,790,804,819,838,872,878,883,885,916,922,934,936,948,956,965,968,974,978,980,989,995,998,1006,1009,1010,1014,1018,1022 +0406_00026 4,9,15,20,29,52,73,122,126,134,153,194,204,245,256,342,343,347,353,360,364,389,437,461,484,508,515,532,548,549,550,626,640,654,655,661,663,676,683,696,698,702,705,717,744,746,756,757,759,762,774,775,778,782,789,801,827,843,850,917,925,927,947,948,950,968,1004,1006 +0406_00027 4,15,20,50,75,85,95,134,151,153,193,226,251,269,308,326,335,347,353,385,397,402,442,461,500,515,534,549,550,582,589,597,626,640,654,663,696,698,705,719,723,748,757,762,768,774,778,798,808,811,829,835,838,850,893,936,948,968,982,1000,1009 +0406_00028 7,9,15,17,18,20,134,149,153,205,223,243,245,313,314,328,335,353,438,446,460,461,508,513,515,529,554,570,573,582,626,640,661,663,676,683,686,696,698,719,736,748,750,752,757,759,762,766,768,774,827,850,853,871,899,934,935,947,948,968,970,978,982,997 +0406_00029 15,16,17,20,26,75,85,93,134,153,226,245,269,308,326,335,353,379,438,461,500,508,515,527,529,550,582,597,626,640,661,663,676,683,696,698,719,748,750,757,759,762,768,774,797,798,808,811,827,835,850,918,922,935,936,947,948,968,982,1000,1006,1007,1009 +0406_00030 4,13,20,58,69,93,111,134,144,152,161,188,189,197,240,252,260,297,304,347,353,373,389,413,418,446,447,481,489,508,515,549,550,551,599,620,626,635,637,640,661,676,705,727,733,778,791,794,850,897,946,947,948,966,968,977,992,1007 +0406_00031 15,16,17,26,57,83,89,94,134,163,236,245,253,256,277,328,353,364,378,394,407,422,433,452,459,461,499,508,515,523,529,531,545,550,556,560,574,626,640,649,653,654,661,669,676,683,717,726,750,759,763,801,803,825,827,874,888,918,925,947,948,950,963,968,977,979 +0406_00032 15,20,29,42,52,54,70,134,153,166,167,194,245,279,308,343,347,353,377,428,437,438,442,461,500,508,515,542,549,550,568,576,626,640,654,656,663,676,681,683,696,698,744,746,748,750,756,757,759,762,774,778,781,798,835,850,861,887,902,918,927,935,947,948,968,988,996 +0406_00033 15,20,51,52,98,134,153,167,245,326,328,335,343,350,353,360,378,379,413,438,459,461,499,500,508,515,550,620,626,630,640,663,676,683,696,698,726,733,739,746,748,757,762,774,780,781,797,798,827,835,850,881,922,936,945,947,948,968,998,1007 +0406_00034 15,20,40,52,83,89,92,115,134,150,153,163,166,167,221,226,277,328,343,347,353,360,362,432,437,451,454,461,467,477,515,540,549,550,574,590,614,626,639,640,663,696,698,711,739,744,746,757,762,769,774,776,778,779,815,850,882,902,907,908,948,968,987,988,994,1012 +0406_00035 3,14,15,20,26,35,60,89,94,134,135,167,169,179,184,185,193,214,222,238,244,245,285,287,289,321,384,422,423,499,508,513,526,540,556,570,609,626,636,640,654,656,689,696,698,710,711,727,733,769,772,786,790,791,805,819,838,852,855,885,916,920,922,934,936,948,965,968,978,998,1009,1014 diff --git a/processed_data/0406/0406_fingerprints_ecfp6_isomeric_success.tsv b/processed_data/0406/0406_fingerprints_ecfp6_isomeric_success.tsv new file mode 100644 index 000000000..0f1aea1a5 --- /dev/null +++ b/processed_data/0406/0406_fingerprints_ecfp6_isomeric_success.tsv @@ -0,0 +1,36 @@ +id bits.on +0406_00001 20,94,107,125,132,134,153,207,270,320,350,374,480,508,511,512,550,620,626,640,647,676,684,727,733,820,895,947,968,1000 +0406_00002 13,15,44,68,73,89,92,129,134,139,153,170,220,245,260,269,282,296,311,316,322,326,327,330,346,347,348,362,369,382,416,435,446,461,473,490,508,515,534,540,550,555,562,569,575,597,613,626,628,637,654,657,660,667,699,719,724,787,791,812,875,882,902,927,936,968,974 +0406_00003 15,41,42,60,77,85,89,93,134,139,140,153,180,223,245,247,259,271,272,279,292,304,311,326,328,335,351,355,384,393,413,442,446,460,461,466,499,508,513,550,562,570,573,601,619,620,626,640,676,683,689,711,718,719,733,743,747,748,782,830,847,858,860,870,879,888,894,899,918,923,934,936,941,947,958,968,974,978,979,1016,1024 +0406_00004 15,44,66,73,85,89,92,93,123,129,134,153,200,206,215,216,220,245,260,279,300,311,316,320,322,324,326,347,351,416,442,444,446,456,461,483,490,493,508,515,533,534,540,550,557,562,602,613,620,626,637,640,654,676,686,689,699,719,733,743,798,801,812,827,864,875,936,947,959,968,974 +0406_00005 15,29,44,47,73,74,85,89,92,93,129,134,153,200,206,216,220,227,245,260,279,300,311,320,322,324,326,347,351,416,442,446,456,461,483,493,508,515,533,534,540,550,557,562,602,626,640,654,676,686,689,719,743,756,759,797,798,801,812,864,875,876,927,936,947,959,968,974 +0406_00006 13,15,26,29,44,47,73,74,85,89,90,92,129,134,139,153,154,172,187,200,206,220,245,260,279,311,320,322,324,326,327,347,351,398,416,442,445,446,456,461,467,479,483,490,493,508,515,534,540,550,557,576,597,602,626,634,637,640,654,676,711,719,743,747,756,759,782,797,798,801,812,855,864,875,876,897,927,936,947,948,959,968,974,980,989 +0406_00007 13,15,26,33,83,85,89,90,114,134,139,153,154,172,187,200,215,220,229,240,245,256,260,272,290,311,316,320,326,327,335,347,351,364,398,442,445,461,467,479,481,490,493,505,508,515,532,548,549,550,557,576,597,602,626,634,637,654,666,676,694,699,707,711,717,719,743,747,778,782,801,812,827,855,897,925,936,948,950,958,968,974,980,989,1006,1022 +0406_00008 15,33,66,83,85,89,93,114,134,153,200,215,216,220,240,245,256,260,272,290,300,311,316,320,326,335,347,351,364,442,461,481,490,493,505,508,515,532,533,548,549,550,557,562,602,626,654,666,686,689,694,699,707,717,719,743,778,782,801,812,827,925,936,948,950,958,968,974,980,1006,1022 +0406_00009 13,15,20,26,29,37,53,68,77,85,89,90,93,134,139,141,153,154,163,172,187,200,213,220,260,261,298,304,311,320,326,327,330,347,351,353,354,361,398,442,445,461,467,479,490,493,508,515,550,551,557,576,578,597,602,626,634,637,640,676,711,712,713,719,727,741,743,747,782,801,812,825,850,855,859,876,897,927,936,947,948,952,955,968,974,980,989 +0406_00010 20,29,37,53,68,77,85,89,93,134,141,153,163,200,213,216,220,227,260,261,298,300,304,311,320,326,330,347,351,353,354,361,442,461,493,508,515,533,550,551,557,562,578,602,626,637,640,676,686,689,712,713,719,727,741,743,812,825,850,859,876,927,936,947,952,955,968,974 +0406_00011 20,53,66,68,72,77,85,89,93,128,134,141,153,163,200,216,220,236,260,261,298,300,304,311,320,326,347,351,353,354,428,442,461,490,493,508,515,533,550,551,557,562,578,596,602,620,626,637,640,676,686,689,712,719,727,733,741,743,763,812,825,826,850,936,947,952,955,968,974 +0406_00012 15,29,44,47,73,74,89,92,123,129,134,206,245,279,322,324,416,446,456,461,483,508,515,534,540,550,620,626,640,654,676,733,756,759,798,801,827,864,875,927,947,959,968 +0406_00013 4,15,29,33,98,114,126,134,163,197,204,245,256,272,275,303,335,347,353,364,461,508,515,532,548,549,550,618,626,640,654,676,705,708,709,717,756,759,778,782,801,827,855,917,925,927,936,947,948,950,968,970,1006 +0406_00014 15,21,96,124,128,134,219,245,259,260,268,316,330,335,347,350,353,419,425,438,442,461,468,499,500,505,508,513,515,549,550,620,626,640,661,676,683,697,710,733,748,778,780,798,827,918,936,947,948,951,968,996 +0406_00015 3,7,11,15,20,26,29,35,37,47,60,80,89,94,109,134,138,139,153,184,193,195,204,205,216,222,224,239,245,246,247,260,266,285,288,297,299,300,315,319,326,329,339,347,396,406,408,418,435,439,445,447,461,467,493,499,508,513,519,531,532,538,540,562,574,582,590,626,629,636,656,677,682,684,696,711,717,719,725,727,743,747,772,779,799,812,819,824,860,865,866,876,885,899,909,916,936,938,941,948,961,964,968,973,974,981,998,1003,1014,1023 +0406_00016 3,7,11,15,20,26,28,29,35,37,47,60,80,85,89,93,94,109,134,138,153,167,184,188,193,195,200,204,205,214,216,222,224,239,245,246,247,260,285,297,299,300,311,315,326,347,351,365,396,406,410,418,435,442,445,461,467,491,493,497,499,508,513,519,531,532,540,562,582,590,602,626,629,636,656,677,681,682,684,689,691,696,711,719,723,725,727,733,743,747,762,772,779,780,782,799,812,819,824,845,851,865,876,899,916,934,936,938,941,948,958,961,964,965,968,973,974,984,991,998,1003,1023 +0406_00017 3,7,8,11,13,15,20,26,28,30,37,60,70,80,89,94,109,129,134,138,139,153,167,174,184,193,195,204,216,222,224,245,247,260,266,285,297,299,300,320,326,329,347,382,396,405,406,418,435,445,461,467,493,497,499,508,513,519,530,531,532,535,536,540,562,570,574,582,588,590,592,599,626,629,636,656,677,682,684,696,711,719,725,727,743,747,758,762,772,779,799,812,819,824,831,838,865,876,886,899,904,916,936,938,941,942,948,964,968,973,974,982,994,1003,1006 +0406_00018 15,29,33,83,114,126,134,204,245,256,260,272,290,335,347,364,461,481,505,508,515,532,548,549,550,626,640,654,666,676,694,717,756,759,778,782,801,812,827,917,925,927,936,947,948,950,958,968,980,1006 +0406_00019 3,7,11,15,20,26,35,37,47,51,60,65,80,89,94,106,109,134,138,178,184,193,195,204,205,213,216,222,224,239,245,246,247,260,266,274,285,297,299,300,315,329,347,396,406,418,435,440,445,446,461,467,493,499,508,510,513,519,522,531,532,534,540,562,574,581,582,584,590,626,629,636,656,661,677,682,684,695,696,711,719,725,727,743,747,772,779,799,812,819,824,827,865,876,899,909,914,916,936,938,941,948,961,964,968,973,974,998,1003,1023 +0406_00020 4,11,15,17,29,35,54,71,91,134,194,245,281,330,347,353,364,365,375,388,420,449,461,468,474,508,513,515,531,549,550,567,568,618,626,640,654,656,665,676,705,728,748,756,759,778,841,843,861,947,948,968 +0406_00021 3,7,11,15,20,26,28,30,37,60,70,80,89,94,109,134,138,139,153,167,184,193,195,204,214,216,222,224,245,247,260,272,285,297,299,300,320,326,347,365,396,406,418,435,445,461,467,491,493,499,508,513,519,531,535,540,562,570,582,588,590,599,626,629,636,656,677,682,684,687,691,696,711,719,723,725,727,733,743,747,758,765,772,779,799,812,819,824,831,838,865,876,899,904,916,934,936,938,941,942,948,964,965,968,969,973,974,991,1003 +0406_00022 20,29,37,53,68,72,77,93,134,141,163,261,298,304,330,353,354,361,508,515,550,551,578,620,626,637,640,676,712,713,727,733,741,763,825,850,947,952,955,968 +0406_00023 3,7,11,15,20,26,28,32,35,37,47,60,80,87,89,94,109,134,153,167,184,193,195,204,205,214,216,222,224,239,245,246,247,260,272,282,285,297,300,315,347,365,396,406,425,435,445,461,467,491,493,499,508,513,519,531,540,562,570,582,590,621,626,636,656,677,682,684,687,690,691,696,711,719,723,725,727,733,743,749,765,772,779,799,812,819,838,847,865,876,916,928,934,936,938,941,948,953,964,965,968,969,973,974,975,983,991,998,1023 +0406_00024 8,14,15,20,26,30,36,60,72,73,89,94,131,134,135,139,151,153,154,161,167,170,187,193,194,198,220,222,260,267,274,285,289,297,318,325,326,347,348,363,390,419,425,435,436,452,457,461,467,479,494,495,499,508,519,532,544,558,562,568,570,608,626,635,636,651,654,656,677,706,719,727,760,770,772,790,796,804,805,819,822,827,831,838,872,883,892,895,915,934,936,938,948,956,966,968,973,974,980,981,988,989,995,1003,1006,1010,1014,1022,1023 +0406_00025 3,7,11,15,20,26,32,35,37,47,60,80,87,89,94,134,153,167,184,193,195,204,205,214,216,222,224,239,245,246,247,260,272,282,285,297,298,300,315,347,374,406,425,435,445,461,467,493,499,508,513,519,531,540,562,570,572,582,590,621,626,636,656,668,677,678,682,684,690,696,711,719,725,727,733,749,765,772,779,799,809,812,813,819,830,838,847,861,865,876,916,928,930,934,936,938,948,953,965,968,973,974,975,983,998,1016,1021,1023 +0406_00026 4,9,15,20,29,52,73,122,126,134,153,194,204,245,256,342,343,347,353,360,364,389,437,461,484,508,515,532,548,549,550,626,640,654,655,661,663,676,683,696,698,702,705,717,744,746,756,757,759,762,774,775,778,782,789,801,827,843,850,917,925,927,947,948,950,968,1004,1006 +0406_00027 4,15,20,50,75,85,95,134,151,153,193,226,251,269,308,326,335,347,353,385,397,402,442,461,500,515,534,549,550,582,589,597,626,640,654,663,696,698,705,719,723,748,757,762,768,774,778,798,808,811,829,835,838,850,893,936,948,968,982,1000,1009 +0406_00028 7,9,15,17,18,20,134,149,153,205,223,243,245,313,314,328,335,353,438,446,460,461,508,513,515,529,554,570,573,582,626,640,661,663,676,683,686,696,698,719,736,748,750,752,757,759,762,766,768,774,827,850,853,871,899,934,935,947,948,968,970,978,982,997 +0406_00029 15,16,17,20,26,75,85,93,134,153,226,245,269,308,326,335,353,379,438,461,500,508,515,527,529,550,582,597,626,640,661,663,676,683,696,698,719,748,750,757,759,762,768,774,797,798,808,811,827,835,850,918,922,935,936,947,948,968,982,1000,1006,1007,1009 +0406_00030 4,13,20,58,69,93,111,134,144,152,161,188,189,197,240,252,260,297,304,347,353,373,389,413,418,446,447,481,489,508,515,549,550,551,599,620,626,635,637,640,661,676,705,727,733,778,791,794,850,897,946,947,948,966,968,977,992,1007 +0406_00031 15,16,17,26,57,83,89,94,134,163,236,245,253,256,277,328,353,364,378,394,407,422,433,452,459,461,499,508,515,523,529,531,545,550,556,560,574,626,640,649,653,654,661,669,676,683,717,726,750,759,763,801,803,825,827,874,888,918,925,947,948,950,963,968,977,979 +0406_00032 15,20,29,42,52,54,70,134,153,166,167,194,245,279,308,343,347,353,377,428,437,438,442,461,500,508,515,542,549,550,568,576,626,640,654,656,663,676,681,683,696,698,744,746,748,750,756,757,759,762,774,778,781,798,835,850,861,887,902,918,927,935,947,948,968,988,996 +0406_00033 15,20,51,52,98,134,153,167,245,326,328,335,343,350,353,360,378,379,413,438,459,461,499,500,508,515,550,620,626,630,640,663,676,683,696,698,726,733,739,746,748,757,762,774,780,781,797,798,827,835,850,881,922,936,945,947,948,968,998,1007 +0406_00034 15,20,22,40,52,89,92,115,134,150,153,166,167,220,221,226,277,328,343,347,353,360,432,437,451,454,461,467,477,515,540,549,550,557,574,590,614,626,640,657,663,696,698,711,739,744,746,757,762,769,774,776,778,779,815,844,850,882,902,907,908,948,968,987,988,994,1012 +0406_00035 3,14,15,20,26,35,60,89,94,134,135,167,169,179,184,185,193,214,222,238,244,245,285,287,289,321,384,422,423,499,508,513,526,540,556,570,609,626,636,640,654,656,689,696,698,710,711,727,733,769,772,786,790,791,805,819,838,852,855,885,916,920,922,934,936,948,965,968,978,998,1009,1014 diff --git a/processed_data/0406/0406_fingerprints_maccs_canonical_success.tsv b/processed_data/0406/0406_fingerprints_maccs_canonical_success.tsv new file mode 100644 index 000000000..68427cc4f --- /dev/null +++ b/processed_data/0406/0406_fingerprints_maccs_canonical_success.tsv @@ -0,0 +1,36 @@ +id bits.on +0406_00001 90,104,113,123,127,131,132,136,139,140,143,146,152,154,155,157,159,162,163,164,165 +0406_00002 53,54,57,62,72,82,89,90,91,98,105,109,113,120,123,125,126,127,131,132,137,138,139,140,143,144,145,146,150,152,153,154,155,157,159,162,163,164,165 +0406_00003 53,54,57,62,72,82,89,90,91,98,104,105,109,113,120,125,127,131,132,137,138,139,140,143,144,145,146,150,152,153,154,155,157,159,162,163,164,165 +0406_00004 53,54,57,62,72,82,89,90,91,98,105,109,113,120,123,125,126,127,131,132,137,139,140,143,144,145,146,150,152,153,154,155,157,159,162,163,164,165 +0406_00005 53,54,57,62,72,82,89,90,91,98,105,109,113,120,123,125,126,127,131,132,137,139,140,143,144,145,146,150,152,153,154,155,157,159,162,163,164,165 +0406_00006 53,54,57,62,66,72,82,83,89,90,91,96,98,104,105,109,112,113,120,123,125,126,127,131,132,137,138,139,140,143,144,145,146,150,152,153,154,155,157,159,162,163,164,165 +0406_00007 53,54,57,62,66,72,82,83,89,90,91,93,96,98,104,105,109,112,113,120,123,125,126,127,131,132,137,138,139,140,143,144,145,146,150,152,153,154,155,157,159,160,162,163,164,165 +0406_00008 53,54,57,62,72,82,89,90,91,93,98,105,109,113,120,123,125,126,127,131,132,137,139,140,143,144,145,146,150,152,153,154,155,157,159,160,162,163,164,165 +0406_00009 53,54,57,66,72,82,83,89,90,91,96,98,99,104,109,112,113,120,123,125,126,127,131,132,137,138,139,140,143,144,145,146,150,152,153,154,155,157,159,162,163,164,165 +0406_00010 53,54,57,72,82,89,90,91,98,99,109,113,123,125,126,127,131,132,137,139,140,143,144,145,146,150,152,153,154,155,157,159,162,163,164,165 +0406_00011 53,54,57,72,82,89,90,91,98,99,109,113,123,125,126,127,131,132,137,139,140,143,144,145,146,150,152,153,154,155,157,159,162,163,164,165 +0406_00012 57,62,89,98,105,113,125,127,131,132,137,139,140,143,144,145,146,152,154,157,159,162,163,164,165 +0406_00013 57,62,72,89,93,98,105,113,125,126,127,131,137,139,140,143,144,145,146,150,152,154,157,159,160,162,163,164,165 +0406_00014 57,62,72,89,93,98,105,113,125,126,127,131,137,139,140,143,144,145,146,149,150,152,154,157,159,160,162,163,164,165 +0406_00015 26,50,53,54,57,66,72,74,76,82,89,90,91,98,99,104,105,108,109,112,115,116,118,120,123,126,127,128,129,131,132,136,137,139,140,141,143,145,146,147,149,150,152,153,154,155,157,159,160,163,164,165 +0406_00016 26,50,53,54,57,66,72,74,76,82,89,90,91,98,99,105,108,109,112,115,116,118,120,123,126,127,128,129,131,132,136,137,139,140,141,143,145,146,147,149,150,152,153,154,155,157,159,160,163,164,165 +0406_00017 26,50,53,54,57,66,72,76,82,89,90,91,98,99,105,108,109,112,115,116,118,120,123,126,127,128,129,131,132,136,137,139,140,141,143,145,146,147,149,150,152,153,154,155,157,159,160,163,164,165 +0406_00018 57,62,89,93,98,105,113,125,126,127,137,139,140,143,144,145,146,150,152,154,157,159,160,162,163,164,165 +0406_00019 19,26,50,53,54,57,66,72,74,76,83,89,96,98,99,105,108,112,115,116,118,120,123,126,127,128,129,131,132,136,137,139,140,141,143,145,146,147,149,150,152,154,157,159,160,163,164,165 +0406_00020 53,57,62,89,93,98,105,113,123,125,126,127,131,137,139,140,143,144,145,146,150,152,154,157,159,160,162,163,164,165 +0406_00021 26,50,53,54,57,66,72,76,82,89,90,91,98,99,105,108,109,112,115,116,118,120,123,126,127,128,129,131,132,136,137,139,140,141,143,145,146,147,149,150,152,153,154,155,157,159,160,163,164,165 +0406_00022 53,89,99,113,125,127,131,139,140,143,144,145,146,150,152,154,157,159,162,163,164,165 +0406_00023 26,50,53,54,57,66,72,74,76,89,90,91,98,99,105,108,112,115,116,118,120,123,126,127,128,129,131,132,136,137,139,140,141,143,145,146,147,149,150,152,154,157,159,160,163,164,165 +0406_00024 26,50,53,54,57,66,72,76,82,89,90,91,98,99,105,108,109,112,115,116,118,120,123,126,127,128,129,131,132,136,137,139,140,141,143,145,146,147,149,150,152,153,154,155,157,159,160,163,164,165 +0406_00025 26,50,53,54,57,66,72,74,76,89,90,91,98,99,105,108,112,115,116,118,120,123,126,127,128,129,131,132,136,137,139,140,141,143,145,146,147,149,150,152,154,157,159,160,163,164,165 +0406_00026 50,57,62,74,76,89,93,98,99,105,108,113,116,125,126,127,131,137,139,140,141,143,144,145,146,149,150,152,154,155,157,159,160,162,163,164,165 +0406_00027 50,57,62,72,74,76,83,89,90,93,96,99,105,113,116,125,126,127,131,137,139,140,141,143,144,145,146,149,150,152,155,157,159,160,162,163,164,165 +0406_00028 50,53,54,57,62,72,74,76,89,90,91,98,99,105,113,116,125,127,131,137,139,140,143,144,145,146,149,150,152,154,155,157,159,160,162,163,164,165 +0406_00029 50,53,57,62,72,74,76,89,90,98,99,105,113,116,125,127,131,137,139,140,143,144,145,146,149,150,152,154,155,157,159,160,162,163,164,165 +0406_00030 34,66,74,89,93,99,112,113,125,126,127,131,139,140,141,143,144,145,146,149,150,152,154,157,159,160,162,163,164,165 +0406_00031 53,57,62,66,74,89,98,99,105,112,113,120,125,127,131,137,139,140,143,144,145,146,149,150,152,154,157,159,160,162,163,164,165 +0406_00032 50,57,74,76,83,89,90,93,96,98,99,105,108,113,116,120,123,125,126,127,131,137,139,140,141,143,144,145,146,149,150,152,154,155,157,159,160,162,163,164,165 +0406_00033 50,53,57,62,72,74,76,89,90,98,99,105,113,116,125,127,131,137,139,140,143,144,145,146,149,150,152,154,155,157,159,160,162,163,164,165 +0406_00034 50,53,57,62,74,76,89,90,91,93,98,99,105,108,109,113,116,125,126,127,128,131,137,139,140,141,143,144,145,146,149,150,152,153,155,157,159,160,162,163,164,165 +0406_00035 26,50,66,74,76,90,91,99,104,105,108,112,115,116,118,123,127,128,129,131,132,136,139,140,141,143,145,146,147,149,150,152,154,157,159,160,163,164,165 diff --git a/processed_data/0406/0406_fingerprints_maccs_isomeric_success.tsv b/processed_data/0406/0406_fingerprints_maccs_isomeric_success.tsv new file mode 100644 index 000000000..68427cc4f --- /dev/null +++ b/processed_data/0406/0406_fingerprints_maccs_isomeric_success.tsv @@ -0,0 +1,36 @@ +id bits.on +0406_00001 90,104,113,123,127,131,132,136,139,140,143,146,152,154,155,157,159,162,163,164,165 +0406_00002 53,54,57,62,72,82,89,90,91,98,105,109,113,120,123,125,126,127,131,132,137,138,139,140,143,144,145,146,150,152,153,154,155,157,159,162,163,164,165 +0406_00003 53,54,57,62,72,82,89,90,91,98,104,105,109,113,120,125,127,131,132,137,138,139,140,143,144,145,146,150,152,153,154,155,157,159,162,163,164,165 +0406_00004 53,54,57,62,72,82,89,90,91,98,105,109,113,120,123,125,126,127,131,132,137,139,140,143,144,145,146,150,152,153,154,155,157,159,162,163,164,165 +0406_00005 53,54,57,62,72,82,89,90,91,98,105,109,113,120,123,125,126,127,131,132,137,139,140,143,144,145,146,150,152,153,154,155,157,159,162,163,164,165 +0406_00006 53,54,57,62,66,72,82,83,89,90,91,96,98,104,105,109,112,113,120,123,125,126,127,131,132,137,138,139,140,143,144,145,146,150,152,153,154,155,157,159,162,163,164,165 +0406_00007 53,54,57,62,66,72,82,83,89,90,91,93,96,98,104,105,109,112,113,120,123,125,126,127,131,132,137,138,139,140,143,144,145,146,150,152,153,154,155,157,159,160,162,163,164,165 +0406_00008 53,54,57,62,72,82,89,90,91,93,98,105,109,113,120,123,125,126,127,131,132,137,139,140,143,144,145,146,150,152,153,154,155,157,159,160,162,163,164,165 +0406_00009 53,54,57,66,72,82,83,89,90,91,96,98,99,104,109,112,113,120,123,125,126,127,131,132,137,138,139,140,143,144,145,146,150,152,153,154,155,157,159,162,163,164,165 +0406_00010 53,54,57,72,82,89,90,91,98,99,109,113,123,125,126,127,131,132,137,139,140,143,144,145,146,150,152,153,154,155,157,159,162,163,164,165 +0406_00011 53,54,57,72,82,89,90,91,98,99,109,113,123,125,126,127,131,132,137,139,140,143,144,145,146,150,152,153,154,155,157,159,162,163,164,165 +0406_00012 57,62,89,98,105,113,125,127,131,132,137,139,140,143,144,145,146,152,154,157,159,162,163,164,165 +0406_00013 57,62,72,89,93,98,105,113,125,126,127,131,137,139,140,143,144,145,146,150,152,154,157,159,160,162,163,164,165 +0406_00014 57,62,72,89,93,98,105,113,125,126,127,131,137,139,140,143,144,145,146,149,150,152,154,157,159,160,162,163,164,165 +0406_00015 26,50,53,54,57,66,72,74,76,82,89,90,91,98,99,104,105,108,109,112,115,116,118,120,123,126,127,128,129,131,132,136,137,139,140,141,143,145,146,147,149,150,152,153,154,155,157,159,160,163,164,165 +0406_00016 26,50,53,54,57,66,72,74,76,82,89,90,91,98,99,105,108,109,112,115,116,118,120,123,126,127,128,129,131,132,136,137,139,140,141,143,145,146,147,149,150,152,153,154,155,157,159,160,163,164,165 +0406_00017 26,50,53,54,57,66,72,76,82,89,90,91,98,99,105,108,109,112,115,116,118,120,123,126,127,128,129,131,132,136,137,139,140,141,143,145,146,147,149,150,152,153,154,155,157,159,160,163,164,165 +0406_00018 57,62,89,93,98,105,113,125,126,127,137,139,140,143,144,145,146,150,152,154,157,159,160,162,163,164,165 +0406_00019 19,26,50,53,54,57,66,72,74,76,83,89,96,98,99,105,108,112,115,116,118,120,123,126,127,128,129,131,132,136,137,139,140,141,143,145,146,147,149,150,152,154,157,159,160,163,164,165 +0406_00020 53,57,62,89,93,98,105,113,123,125,126,127,131,137,139,140,143,144,145,146,150,152,154,157,159,160,162,163,164,165 +0406_00021 26,50,53,54,57,66,72,76,82,89,90,91,98,99,105,108,109,112,115,116,118,120,123,126,127,128,129,131,132,136,137,139,140,141,143,145,146,147,149,150,152,153,154,155,157,159,160,163,164,165 +0406_00022 53,89,99,113,125,127,131,139,140,143,144,145,146,150,152,154,157,159,162,163,164,165 +0406_00023 26,50,53,54,57,66,72,74,76,89,90,91,98,99,105,108,112,115,116,118,120,123,126,127,128,129,131,132,136,137,139,140,141,143,145,146,147,149,150,152,154,157,159,160,163,164,165 +0406_00024 26,50,53,54,57,66,72,76,82,89,90,91,98,99,105,108,109,112,115,116,118,120,123,126,127,128,129,131,132,136,137,139,140,141,143,145,146,147,149,150,152,153,154,155,157,159,160,163,164,165 +0406_00025 26,50,53,54,57,66,72,74,76,89,90,91,98,99,105,108,112,115,116,118,120,123,126,127,128,129,131,132,136,137,139,140,141,143,145,146,147,149,150,152,154,157,159,160,163,164,165 +0406_00026 50,57,62,74,76,89,93,98,99,105,108,113,116,125,126,127,131,137,139,140,141,143,144,145,146,149,150,152,154,155,157,159,160,162,163,164,165 +0406_00027 50,57,62,72,74,76,83,89,90,93,96,99,105,113,116,125,126,127,131,137,139,140,141,143,144,145,146,149,150,152,155,157,159,160,162,163,164,165 +0406_00028 50,53,54,57,62,72,74,76,89,90,91,98,99,105,113,116,125,127,131,137,139,140,143,144,145,146,149,150,152,154,155,157,159,160,162,163,164,165 +0406_00029 50,53,57,62,72,74,76,89,90,98,99,105,113,116,125,127,131,137,139,140,143,144,145,146,149,150,152,154,155,157,159,160,162,163,164,165 +0406_00030 34,66,74,89,93,99,112,113,125,126,127,131,139,140,141,143,144,145,146,149,150,152,154,157,159,160,162,163,164,165 +0406_00031 53,57,62,66,74,89,98,99,105,112,113,120,125,127,131,137,139,140,143,144,145,146,149,150,152,154,157,159,160,162,163,164,165 +0406_00032 50,57,74,76,83,89,90,93,96,98,99,105,108,113,116,120,123,125,126,127,131,137,139,140,141,143,144,145,146,149,150,152,154,155,157,159,160,162,163,164,165 +0406_00033 50,53,57,62,72,74,76,89,90,98,99,105,113,116,125,127,131,137,139,140,143,144,145,146,149,150,152,154,155,157,159,160,162,163,164,165 +0406_00034 50,53,57,62,74,76,89,90,91,93,98,99,105,108,109,113,116,125,126,127,128,131,137,139,140,141,143,144,145,146,149,150,152,153,155,157,159,160,162,163,164,165 +0406_00035 26,50,66,74,76,90,91,99,104,105,108,112,115,116,118,123,127,128,129,131,132,136,139,140,141,143,145,146,147,149,150,152,154,157,159,160,163,164,165 diff --git a/processed_data/0406/0406_fingerprints_pubchem_canonical_success.tsv b/processed_data/0406/0406_fingerprints_pubchem_canonical_success.tsv new file mode 100644 index 000000000..abf822469 --- /dev/null +++ b/processed_data/0406/0406_fingerprints_pubchem_canonical_success.tsv @@ -0,0 +1,36 @@ +id bits.on +0406_00001 10,11,12,19,20,21,179,180,256,284,285,287,309,333,334,336,342,345,353,356,357,371,372,381,382,383,385,407,417,421,431,435,441,442,444,447,453,471,491,499,517,521,525,536,542,543,549,553,557,565,571,574,575,579,580,583,585,591,596,598,600,604,607,609,618,619,620,635,638,641,642,652,656,661,665,668,669,678,679,680,681,682,685,687,688,689,690,693,697,698,699,700,705,709,710,711,713,715,778 +0406_00002 10,11,12,13,19,20,21,22,179,180,182,185,186,187,189,193,200,207,256,258,284,285,287,309,333,334,340,342,345,347,348,353,356,357,367,368,371,372,381,382,383,385,406,407,417,421,431,433,435,442,444,447,471,477,491,494,499,517,521,525,536,542,543,549,553,554,557,564,565,566,568,571,572,574,575,576,579,580,582,583,585,590,595,596,598,600,604,605,607,609,611,615,618,619,620,621,624,626,627,633,635,638,640,641,642,643,652,654,656,661,662,663,664,665,667,669,672,673,678,679,680,681,682,685,689,690,691,693,694,697,698,699,701,702,705,706,709,710,711,715,741,757,778,804,820 +0406_00003 10,11,12,13,19,20,21,22,179,180,182,186,187,189,193,196,200,207,256,257,258,260,284,285,287,309,333,334,340,342,345,347,353,356,357,367,371,372,382,383,385,386,406,407,410,417,421,431,433,435,442,444,447,471,477,491,494,499,517,521,525,536,542,543,549,553,554,557,565,566,568,571,572,574,575,576,579,580,582,583,585,589,590,591,595,596,598,600,604,605,607,609,615,618,619,620,621,624,626,627,633,635,638,640,641,642,643,652,654,656,661,663,664,665,667,668,669,672,673,678,679,680,681,682,685,687,689,690,691,693,694,697,698,699,700,701,702,705,706,709,710,711,715,735,741,757,778,798,804,820 +0406_00004 10,11,12,13,19,20,21,22,179,180,182,185,186,187,193,200,256,258,284,285,287,309,333,334,340,342,345,347,348,353,356,357,367,368,371,372,381,382,383,385,406,407,417,421,431,433,435,442,444,447,471,477,491,494,499,517,521,525,536,542,543,549,553,554,557,564,565,566,568,571,572,574,575,576,579,580,582,583,585,590,591,595,596,598,600,604,605,607,609,611,615,618,619,620,621,624,626,627,633,635,638,640,641,642,643,652,654,656,661,662,663,664,665,667,668,669,672,673,678,679,680,681,682,685,689,690,691,693,694,697,698,699,701,702,705,706,709,710,711,715,741,757,778,804,820 +0406_00005 10,11,12,13,19,20,21,22,179,180,182,185,186,187,193,200,256,258,284,285,287,309,333,334,340,342,345,347,348,353,356,357,367,368,371,372,381,382,383,385,406,407,417,421,431,433,435,442,444,447,471,477,491,494,499,517,521,525,536,542,543,549,553,554,557,564,565,566,568,571,572,574,575,576,579,580,582,583,585,590,591,595,596,598,600,604,605,607,609,611,615,618,619,620,621,624,626,627,633,635,638,640,641,642,643,652,654,656,661,662,663,664,665,667,668,669,672,673,678,679,680,681,682,685,689,690,691,693,694,697,698,699,701,702,705,706,709,710,711,715,741,757,778,804,820 +0406_00006 10,11,12,13,19,20,21,22,144,147,179,180,182,185,186,187,193,200,256,258,284,285,287,309,333,334,338,340,342,345,347,348,353,356,357,367,368,371,372,381,382,383,385,406,407,417,421,431,433,435,442,444,447,471,477,491,494,499,517,521,525,536,542,543,549,553,554,557,564,565,566,568,571,572,574,575,576,579,580,582,583,585,590,591,595,596,598,600,604,605,607,609,611,615,618,619,620,621,624,626,627,633,635,638,640,641,642,643,652,654,656,661,662,663,664,665,667,668,669,672,673,678,679,680,681,682,685,689,690,691,693,694,697,698,699,701,702,705,706,709,710,711,715,741,757,778,804,820 +0406_00007 10,11,12,13,19,20,21,22,144,147,179,180,182,186,187,189,193,200,256,257,258,260,284,285,287,309,333,334,338,340,342,345,347,348,353,356,357,367,368,371,372,375,381,382,383,385,386,406,407,410,417,421,431,433,435,437,442,444,447,449,471,477,491,494,499,517,521,525,536,542,543,549,553,554,557,564,565,566,568,571,572,574,575,576,579,580,582,583,585,589,590,595,596,598,600,604,605,607,609,611,615,618,619,620,621,624,626,627,633,635,638,640,641,642,643,652,654,656,661,662,663,664,665,667,669,672,673,678,679,680,681,682,685,689,690,691,693,694,697,698,699,700,701,702,705,706,709,710,711,713,715,741,757,778,804,820 +0406_00008 10,11,12,13,19,20,21,22,179,180,182,186,187,189,193,200,256,257,258,260,284,285,287,309,333,334,340,342,345,347,348,353,356,357,367,368,371,372,375,381,382,383,385,386,406,407,410,417,421,431,433,435,437,442,444,447,449,471,477,491,494,499,517,521,525,536,542,543,549,553,554,557,564,565,566,568,571,572,574,575,576,579,580,582,583,585,589,590,595,596,598,600,604,605,607,609,611,615,618,619,620,621,624,626,627,633,635,638,640,641,642,643,652,654,656,661,662,663,664,665,667,669,672,673,678,679,680,681,682,685,689,690,691,693,694,697,698,699,700,701,702,705,706,709,710,711,713,715,741,757,778,804,820 +0406_00009 10,11,12,13,19,20,21,22,144,147,179,180,182,186,187,193,256,258,284,285,287,309,333,334,338,340,342,345,347,348,353,356,357,367,368,371,372,381,382,383,385,406,407,417,421,431,433,435,442,444,447,471,477,491,494,499,517,521,525,536,542,543,549,553,554,557,564,565,566,568,571,572,574,575,576,579,580,582,583,585,590,591,595,596,598,600,604,605,607,609,611,615,618,619,620,621,624,626,627,633,635,638,640,641,642,643,652,654,656,661,662,663,664,665,667,668,669,672,673,678,679,680,681,682,685,689,690,691,693,694,697,699,701,702,705,706,709,710,711,715,741,757,778,804,820 +0406_00010 10,11,12,13,19,20,21,22,179,180,182,186,187,193,256,258,284,285,287,309,333,334,340,342,345,347,348,353,356,357,367,368,371,372,381,382,383,385,406,407,417,421,431,433,435,442,444,447,471,477,491,494,499,517,521,525,536,542,543,549,553,554,557,564,565,566,568,571,572,574,575,576,579,580,582,583,585,590,591,595,596,598,600,604,605,607,609,611,615,618,619,620,621,624,626,627,633,635,638,640,641,642,643,652,654,656,661,662,663,664,665,667,668,669,672,673,678,679,680,681,682,685,689,690,691,693,694,697,699,701,702,705,706,709,710,711,715,741,757,778,804,820 +0406_00011 10,11,12,13,19,20,21,22,179,180,182,186,187,193,256,258,284,285,287,309,333,334,340,342,345,347,348,353,356,357,367,368,371,372,381,382,383,385,406,407,417,421,431,433,435,442,444,447,471,477,491,494,499,517,521,525,536,542,543,549,553,554,557,564,565,566,568,571,572,574,575,576,579,580,582,583,585,590,591,595,596,598,600,604,605,607,609,611,615,618,619,620,621,624,626,627,633,635,638,640,641,642,643,652,654,656,661,662,663,664,665,667,668,669,672,673,678,679,680,681,682,685,689,690,691,693,694,697,699,701,702,705,706,709,710,711,715,741,757,778,804,820 +0406_00012 10,11,12,19,20,21,179,180,185,186,187,193,256,258,284,285,287,309,333,334,340,342,345,347,353,356,357,367,371,372,382,383,385,406,407,417,421,431,433,435,442,444,447,471,477,491,494,499,517,521,525,536,542,543,549,553,554,557,565,566,571,574,575,576,579,580,582,583,585,590,591,595,596,598,600,604,605,607,609,615,618,619,620,621,624,626,627,633,635,638,640,641,642,643,652,654,656,661,665,667,668,669,672,673,678,679,680,681,685,689,690,691,693,694,697,698,699,701,702,705,706,709,710,711,715,741,757,778,804,820 +0406_00013 10,11,12,13,19,20,21,179,180,182,186,187,193,256,257,258,260,284,285,287,309,333,334,342,345,347,353,356,357,367,371,372,375,382,383,385,386,406,407,410,417,421,431,433,435,437,442,444,447,449,471,477,491,494,499,517,521,525,536,542,543,545,549,553,554,557,565,566,568,571,574,575,576,579,580,582,583,585,589,590,591,595,596,598,600,604,605,607,609,615,618,619,620,621,624,626,627,631,632,633,635,638,640,641,642,643,652,654,656,661,663,664,665,667,668,669,672,673,678,679,680,681,685,689,690,691,693,694,697,698,699,700,701,702,705,706,709,710,711,713,715,736,741,757,762,778,799,804,820,825 +0406_00014 10,11,12,13,19,20,21,179,180,182,186,187,193,256,257,258,260,284,285,287,309,333,334,342,345,353,356,357,367,371,372,375,382,383,385,386,406,407,410,417,421,431,433,435,442,444,447,463,471,477,491,494,499,517,521,525,536,538,542,543,545,549,553,554,557,565,566,568,571,574,575,576,579,580,582,583,585,589,590,591,595,596,598,600,604,605,606,607,609,615,618,619,620,621,624,626,627,631,633,635,638,640,641,642,643,652,654,656,661,663,665,667,668,669,672,673,678,679,680,681,682,685,687,689,690,691,693,694,697,698,699,701,702,705,706,709,710,711,715,741,757,778,804,820 +0406_00015 10,11,12,13,14,19,20,21,22,23,179,180,182,183,186,187,189,193,194,200,201,207,284,285,287,309,333,334,335,336,340,342,345,347,348,353,367,368,375,381,406,407,417,421,431,433,435,441,442,444,447,453,463,491,525,536,538,554,557,564,568,572,580,582,583,600,606,611,615,618,638,640,641,643,661,662,663,664,672,679,680,681,682,685,687,689,690,691,693,694,697,698,699,700,701,702,705,706,709,710,711,712,713,777,778,798,799,819,820 +0406_00016 10,11,12,13,14,19,20,21,22,23,179,180,182,183,186,187,189,193,194,196,200,201,207,284,285,287,309,333,334,335,336,340,342,345,347,348,353,367,368,375,381,406,407,417,421,431,433,435,441,442,444,447,453,463,491,525,536,538,554,557,564,568,572,580,582,583,600,606,611,615,618,638,640,641,643,661,662,663,664,672,679,680,681,682,685,687,689,690,691,693,694,697,698,699,700,701,702,705,706,709,710,711,712,713,777,778,798,799,819,820 +0406_00017 10,11,12,13,14,19,20,21,22,23,179,180,182,183,186,187,189,193,194,200,201,207,284,285,287,309,333,334,335,336,340,342,345,347,348,353,367,368,375,381,406,407,417,421,431,433,435,441,442,444,447,453,463,491,525,536,538,554,557,564,568,572,580,582,583,600,606,611,615,618,638,640,641,643,661,662,663,664,672,679,680,681,682,685,687,689,690,691,693,694,697,698,699,700,701,702,705,706,709,710,711,712,713,777,778,798,799,819,820 +0406_00018 10,11,12,13,19,20,21,179,180,182,186,187,193,256,257,258,260,284,285,287,309,333,334,342,345,347,353,356,357,367,371,372,375,382,383,385,386,406,407,410,417,421,431,433,435,437,442,444,447,449,471,477,491,494,499,517,521,525,536,542,543,549,553,554,557,565,566,571,574,575,576,579,580,582,583,585,589,590,591,595,596,598,600,604,605,607,609,615,618,619,620,621,624,626,627,633,635,638,640,641,642,643,652,654,656,661,665,667,668,669,672,673,678,679,680,681,685,689,690,691,693,694,697,698,699,700,701,702,705,706,709,710,711,713,715,741,757,778,804,820 +0406_00019 10,11,12,13,14,19,20,21,22,23,144,147,179,180,182,183,186,187,189,193,194,200,201,207,284,285,287,309,333,334,335,336,340,342,345,347,348,353,367,368,375,381,406,407,417,421,431,433,435,441,442,444,447,453,463,491,525,536,538,554,557,564,568,572,580,582,583,600,606,611,615,618,638,640,641,643,661,662,663,664,672,679,680,681,682,685,687,689,690,691,693,694,697,698,699,700,701,702,705,706,709,710,711,712,713,777,778,798,799,819,820 +0406_00020 10,11,12,13,19,20,21,179,180,182,186,187,193,256,257,258,260,284,285,287,309,333,334,342,345,353,356,357,367,371,372,375,381,382,383,385,386,406,407,410,417,421,431,433,435,441,442,444,447,453,471,477,491,494,499,517,521,525,536,542,543,549,553,554,557,565,566,571,574,575,576,579,580,582,583,585,590,591,595,596,598,600,604,605,607,609,615,618,619,620,621,623,624,626,627,633,635,638,640,641,642,643,652,654,656,661,665,667,668,669,672,673,678,679,680,681,682,685,687,689,690,691,693,694,695,697,698,699,700,701,702,705,706,707,709,710,711,713,715,741,757,778,804,820 +0406_00021 10,11,12,13,14,19,20,21,22,23,179,180,182,183,186,187,189,193,194,200,201,207,284,285,287,309,333,334,335,336,340,342,345,347,348,353,367,368,375,381,406,407,417,421,431,433,435,441,442,444,447,453,463,491,525,536,538,554,557,564,568,572,580,582,583,600,606,611,615,618,638,640,641,643,661,662,663,664,672,679,680,681,682,685,687,689,690,691,693,694,697,698,699,700,701,702,705,706,709,710,711,712,713,777,778,798,799,819,820 +0406_00022 10,11,12,19,20,21,179,180,186,187,256,258,284,285,287,309,333,334,342,345,353,356,357,371,372,382,383,385,407,417,421,431,433,435,442,444,447,471,491,494,499,517,521,525,536,542,543,549,553,554,557,565,571,574,575,576,579,580,582,583,585,591,596,598,600,604,607,609,618,619,620,624,626,635,638,640,641,642,643,652,654,656,661,665,668,669,672,673,678,679,680,681,685,689,690,691,693,694,697,699,702,705,706,709,710,711,715,741,757,778,804,820 +0406_00023 10,11,12,13,14,19,20,21,22,23,179,180,182,183,186,187,189,193,194,200,201,207,284,285,287,309,333,334,335,336,340,342,345,347,348,353,367,368,375,381,406,407,417,421,431,433,435,441,442,444,447,453,463,491,525,536,538,554,557,564,568,572,580,582,583,600,606,611,615,618,638,640,641,643,661,662,663,664,672,679,680,681,682,685,687,689,690,691,693,694,697,698,699,700,701,702,705,706,709,710,711,712,713,777,778,798,799,819,820 +0406_00024 10,11,12,13,14,19,20,21,22,23,179,180,182,183,186,187,189,190,193,194,200,207,284,285,287,309,333,334,335,336,340,342,345,347,348,353,367,368,375,381,406,407,417,421,431,435,441,442,444,447,453,463,491,517,525,536,538,557,564,565,568,572,580,582,583,600,606,611,615,618,638,640,641,643,661,662,663,664,665,679,680,681,682,685,687,689,690,691,693,694,697,698,699,700,701,702,705,706,709,710,711,712,713,777,778,798,799,819,820 +0406_00025 10,11,12,13,14,19,20,21,22,23,179,180,182,183,186,187,189,193,194,200,201,207,284,285,287,309,333,334,335,336,340,342,345,347,348,353,367,368,375,381,406,407,417,421,431,433,435,441,442,444,447,453,463,491,525,536,538,554,557,564,568,572,580,582,583,600,606,611,615,618,638,640,641,643,661,662,663,664,672,679,680,681,682,685,687,689,690,691,693,694,697,698,699,700,701,702,705,706,709,710,711,712,713,777,778,798,799,819,820 +0406_00026 10,11,12,13,19,20,21,179,180,182,186,187,193,256,257,258,260,284,285,287,309,333,334,342,345,347,353,356,357,367,371,372,375,382,383,385,386,406,407,410,417,421,431,433,435,437,442,444,447,449,471,477,491,494,499,517,521,525,536,542,543,549,553,554,557,565,566,571,574,575,576,579,580,582,583,585,589,590,591,595,596,598,600,604,605,607,609,615,618,619,620,621,624,626,627,633,635,638,640,641,642,643,652,654,656,661,665,667,668,669,672,673,678,679,680,681,682,685,687,689,690,691,693,694,697,698,699,700,701,702,705,706,709,710,711,713,715,735,741,757,778,798,804,820 +0406_00027 10,11,12,13,19,20,21,144,147,179,180,186,187,256,257,258,260,284,285,287,309,333,334,342,345,353,356,357,367,371,372,375,382,383,385,386,406,407,410,417,421,431,433,435,442,444,447,463,471,477,491,494,499,517,521,525,536,538,542,543,545,549,553,554,557,565,566,568,571,574,575,576,579,580,582,583,585,590,591,595,596,598,600,604,605,607,609,615,618,619,620,621,624,626,627,631,632,633,635,638,640,641,642,643,652,654,656,661,663,664,665,667,668,669,672,673,678,679,680,681,682,685,687,689,690,691,693,694,697,698,699,700,701,702,705,706,709,710,711,715,720,735,736,741,757,762,778,783,798,799,804,820,825 +0406_00028 10,11,12,13,19,20,21,179,180,182,186,187,193,256,257,258,260,284,285,287,309,333,334,342,345,353,356,357,371,372,375,382,383,385,386,406,407,410,417,421,431,433,435,442,444,447,471,477,491,494,499,521,525,536,542,543,545,549,553,554,557,565,566,568,571,574,575,576,579,580,582,583,585,589,590,591,595,596,598,600,604,605,607,609,615,618,619,620,621,624,626,627,632,633,635,638,640,641,642,643,652,654,656,661,664,665,667,668,669,672,673,678,679,680,681,682,685,687,689,690,691,693,694,697,698,699,700,701,702,705,706,709,710,711,715,735,736,741,757,762,778,798,799,804,820,825 +0406_00029 10,11,12,13,19,20,21,179,180,182,186,187,193,256,257,258,260,284,285,287,309,333,334,342,345,353,356,357,371,372,375,382,383,385,386,406,407,410,417,421,431,433,435,442,444,447,463,471,477,491,494,499,517,521,525,536,538,542,543,545,549,553,554,557,565,566,568,571,574,575,576,579,580,582,583,585,589,590,591,595,596,598,600,604,605,607,609,615,618,619,620,621,624,626,627,631,632,633,635,638,640,641,642,643,652,654,656,661,663,664,665,667,668,669,672,673,678,679,680,681,682,685,687,689,690,691,693,694,697,698,699,700,701,702,705,706,709,710,711,715,735,741,757,778,798,804,820 +0406_00030 10,11,12,13,19,20,21,179,180,186,187,256,258,284,285,287,309,333,334,335,342,345,353,356,357,367,371,372,375,382,383,385,406,407,417,421,431,433,435,442,444,447,471,477,491,494,499,517,521,525,536,542,543,549,553,554,557,565,566,571,574,575,576,579,580,583,585,590,591,595,596,598,600,604,605,607,609,618,619,620,624,627,635,638,640,641,642,652,654,656,661,665,667,668,669,672,673,678,679,680,681,685,689,690,691,693,694,697,698,699,700,701,702,705,706,709,710,711,712,713,715,735,741,757,778,798,804,820 +0406_00031 10,11,12,13,19,20,21,179,180,182,185,186,187,193,200,256,257,258,260,284,285,287,309,333,334,338,342,345,347,353,356,357,367,371,372,375,382,383,385,386,406,407,410,417,421,431,433,435,437,442,444,447,449,471,477,491,494,499,517,521,525,536,542,543,549,553,554,557,565,566,571,574,575,576,579,580,582,583,585,589,590,591,595,596,598,600,604,605,607,609,615,618,619,620,621,624,626,627,633,635,638,640,641,642,643,652,654,656,661,665,667,668,669,672,673,678,679,680,681,682,685,687,689,690,691,693,694,697,698,699,700,701,702,705,706,709,710,711,713,715,735,741,757,778,798,804,820 +0406_00032 10,11,12,13,19,20,21,144,147,179,180,182,186,187,193,256,257,258,259,260,262,284,285,287,309,333,334,342,345,353,356,357,367,371,372,375,381,382,383,385,386,406,407,410,417,421,431,433,435,441,442,444,447,453,471,477,491,494,499,517,521,525,536,542,543,549,553,554,557,565,566,571,574,575,576,579,580,582,583,585,589,590,591,595,596,598,600,604,605,607,609,615,618,619,620,621,623,624,626,627,633,635,638,640,641,642,643,652,654,656,661,665,667,668,669,672,673,678,679,680,681,682,685,687,688,689,690,691,693,694,695,697,698,699,700,701,702,705,706,707,709,710,711,713,715,735,741,757,778,798,804,820 +0406_00033 10,11,12,13,19,20,21,179,180,182,186,187,193,256,257,258,260,284,285,287,309,333,334,342,345,353,356,357,371,372,375,382,383,385,386,406,407,410,417,421,431,433,435,442,444,447,463,471,477,491,494,499,517,521,525,536,538,542,543,545,549,553,554,557,565,566,568,571,574,575,576,579,580,582,583,585,589,590,591,595,596,598,600,604,605,607,609,615,618,619,620,621,624,626,627,631,632,633,635,638,640,641,642,643,652,654,656,661,663,664,665,667,668,669,672,673,678,679,680,681,682,685,687,689,690,691,693,694,697,698,699,700,701,702,705,706,709,710,711,715,735,741,757,778,798,804,820 +0406_00034 10,11,12,13,19,20,21,179,180,185,186,187,193,256,258,284,285,287,309,333,334,336,342,345,347,353,356,357,367,371,372,375,382,383,385,406,407,417,431,435,442,447,471,477,491,499,517,521,525,542,543,549,553,557,565,566,571,574,575,576,579,583,585,590,591,595,596,600,604,605,607,609,615,618,619,620,621,627,633,635,638,640,641,642,652,654,656,661,665,667,668,669,678,679,680,681,682,689,690,691,697,698,699,700,701,702,709,710,711,713,715,735,741,757,778,798,804,820 +0406_00035 10,11,12,13,19,20,21,179,180,183,186,187,193,194,200,201,207,284,285,287,309,333,334,335,336,340,342,345,347,353,367,375,381,407,417,421,431,433,435,441,442,444,447,453,491,525,536,554,557,572,580,583,600,618,638,641,661,672,679,680,681,685,689,690,693,697,698,699,700,705,709,710,711,712,713,777,778,798,799,819,820 diff --git a/processed_data/0406/0406_fingerprints_pubchem_isomeric_success.tsv b/processed_data/0406/0406_fingerprints_pubchem_isomeric_success.tsv new file mode 100644 index 000000000..abf822469 --- /dev/null +++ b/processed_data/0406/0406_fingerprints_pubchem_isomeric_success.tsv @@ -0,0 +1,36 @@ +id bits.on +0406_00001 10,11,12,19,20,21,179,180,256,284,285,287,309,333,334,336,342,345,353,356,357,371,372,381,382,383,385,407,417,421,431,435,441,442,444,447,453,471,491,499,517,521,525,536,542,543,549,553,557,565,571,574,575,579,580,583,585,591,596,598,600,604,607,609,618,619,620,635,638,641,642,652,656,661,665,668,669,678,679,680,681,682,685,687,688,689,690,693,697,698,699,700,705,709,710,711,713,715,778 +0406_00002 10,11,12,13,19,20,21,22,179,180,182,185,186,187,189,193,200,207,256,258,284,285,287,309,333,334,340,342,345,347,348,353,356,357,367,368,371,372,381,382,383,385,406,407,417,421,431,433,435,442,444,447,471,477,491,494,499,517,521,525,536,542,543,549,553,554,557,564,565,566,568,571,572,574,575,576,579,580,582,583,585,590,595,596,598,600,604,605,607,609,611,615,618,619,620,621,624,626,627,633,635,638,640,641,642,643,652,654,656,661,662,663,664,665,667,669,672,673,678,679,680,681,682,685,689,690,691,693,694,697,698,699,701,702,705,706,709,710,711,715,741,757,778,804,820 +0406_00003 10,11,12,13,19,20,21,22,179,180,182,186,187,189,193,196,200,207,256,257,258,260,284,285,287,309,333,334,340,342,345,347,353,356,357,367,371,372,382,383,385,386,406,407,410,417,421,431,433,435,442,444,447,471,477,491,494,499,517,521,525,536,542,543,549,553,554,557,565,566,568,571,572,574,575,576,579,580,582,583,585,589,590,591,595,596,598,600,604,605,607,609,615,618,619,620,621,624,626,627,633,635,638,640,641,642,643,652,654,656,661,663,664,665,667,668,669,672,673,678,679,680,681,682,685,687,689,690,691,693,694,697,698,699,700,701,702,705,706,709,710,711,715,735,741,757,778,798,804,820 +0406_00004 10,11,12,13,19,20,21,22,179,180,182,185,186,187,193,200,256,258,284,285,287,309,333,334,340,342,345,347,348,353,356,357,367,368,371,372,381,382,383,385,406,407,417,421,431,433,435,442,444,447,471,477,491,494,499,517,521,525,536,542,543,549,553,554,557,564,565,566,568,571,572,574,575,576,579,580,582,583,585,590,591,595,596,598,600,604,605,607,609,611,615,618,619,620,621,624,626,627,633,635,638,640,641,642,643,652,654,656,661,662,663,664,665,667,668,669,672,673,678,679,680,681,682,685,689,690,691,693,694,697,698,699,701,702,705,706,709,710,711,715,741,757,778,804,820 +0406_00005 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10,11,12,13,14,19,20,21,22,23,179,180,182,183,186,187,189,193,194,200,201,207,284,285,287,309,333,334,335,336,340,342,345,347,348,353,367,368,375,381,406,407,417,421,431,433,435,441,442,444,447,453,463,491,525,536,538,554,557,564,568,572,580,582,583,600,606,611,615,618,638,640,641,643,661,662,663,664,672,679,680,681,682,685,687,689,690,691,693,694,697,698,699,700,701,702,705,706,709,710,711,712,713,777,778,798,799,819,820 +0406_00018 10,11,12,13,19,20,21,179,180,182,186,187,193,256,257,258,260,284,285,287,309,333,334,342,345,347,353,356,357,367,371,372,375,382,383,385,386,406,407,410,417,421,431,433,435,437,442,444,447,449,471,477,491,494,499,517,521,525,536,542,543,549,553,554,557,565,566,571,574,575,576,579,580,582,583,585,589,590,591,595,596,598,600,604,605,607,609,615,618,619,620,621,624,626,627,633,635,638,640,641,642,643,652,654,656,661,665,667,668,669,672,673,678,679,680,681,685,689,690,691,693,694,697,698,699,700,701,702,705,706,709,710,711,713,715,741,757,778,804,820 +0406_00019 10,11,12,13,14,19,20,21,22,23,144,147,179,180,182,183,186,187,189,193,194,200,201,207,284,285,287,309,333,334,335,336,340,342,345,347,348,353,367,368,375,381,406,407,417,421,431,433,435,441,442,444,447,453,463,491,525,536,538,554,557,564,568,572,580,582,583,600,606,611,615,618,638,640,641,643,661,662,663,664,672,679,680,681,682,685,687,689,690,691,693,694,697,698,699,700,701,702,705,706,709,710,711,712,713,777,778,798,799,819,820 +0406_00020 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10,11,12,13,14,19,20,21,22,23,179,180,182,183,186,187,189,193,194,200,201,207,284,285,287,309,333,334,335,336,340,342,345,347,348,353,367,368,375,381,406,407,417,421,431,433,435,441,442,444,447,453,463,491,525,536,538,554,557,564,568,572,580,582,583,600,606,611,615,618,638,640,641,643,661,662,663,664,672,679,680,681,682,685,687,689,690,691,693,694,697,698,699,700,701,702,705,706,709,710,711,712,713,777,778,798,799,819,820 +0406_00022 10,11,12,19,20,21,179,180,186,187,256,258,284,285,287,309,333,334,342,345,353,356,357,371,372,382,383,385,407,417,421,431,433,435,442,444,447,471,491,494,499,517,521,525,536,542,543,549,553,554,557,565,571,574,575,576,579,580,582,583,585,591,596,598,600,604,607,609,618,619,620,624,626,635,638,640,641,642,643,652,654,656,661,665,668,669,672,673,678,679,680,681,685,689,690,691,693,694,697,699,702,705,706,709,710,711,715,741,757,778,804,820 +0406_00023 10,11,12,13,14,19,20,21,22,23,179,180,182,183,186,187,189,193,194,200,201,207,284,285,287,309,333,334,335,336,340,342,345,347,348,353,367,368,375,381,406,407,417,421,431,433,435,441,442,444,447,453,463,491,525,536,538,554,557,564,568,572,580,582,583,600,606,611,615,618,638,640,641,643,661,662,663,664,672,679,680,681,682,685,687,689,690,691,693,694,697,698,699,700,701,702,705,706,709,710,711,712,713,777,778,798,799,819,820 +0406_00024 10,11,12,13,14,19,20,21,22,23,179,180,182,183,186,187,189,190,193,194,200,207,284,285,287,309,333,334,335,336,340,342,345,347,348,353,367,368,375,381,406,407,417,421,431,435,441,442,444,447,453,463,491,517,525,536,538,557,564,565,568,572,580,582,583,600,606,611,615,618,638,640,641,643,661,662,663,664,665,679,680,681,682,685,687,689,690,691,693,694,697,698,699,700,701,702,705,706,709,710,711,712,713,777,778,798,799,819,820 +0406_00025 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10,11,12,13,19,20,21,179,180,182,186,187,193,256,257,258,260,284,285,287,309,333,334,342,345,347,353,356,357,367,371,372,375,382,383,385,386,406,407,410,417,421,431,433,435,437,442,444,447,449,471,477,491,494,499,517,521,525,536,542,543,549,553,554,557,565,566,571,574,575,576,579,580,582,583,585,589,590,591,595,596,598,600,604,605,607,609,615,618,619,620,621,624,626,627,633,635,638,640,641,642,643,652,654,656,661,665,667,668,669,672,673,678,679,680,681,682,685,687,689,690,691,693,694,697,698,699,700,701,702,705,706,709,710,711,713,715,735,741,757,778,798,804,820 +0406_00027 10,11,12,13,19,20,21,144,147,179,180,186,187,256,257,258,260,284,285,287,309,333,334,342,345,353,356,357,367,371,372,375,382,383,385,386,406,407,410,417,421,431,433,435,442,444,447,463,471,477,491,494,499,517,521,525,536,538,542,543,545,549,553,554,557,565,566,568,571,574,575,576,579,580,582,583,585,590,591,595,596,598,600,604,605,607,609,615,618,619,620,621,624,626,627,631,632,633,635,638,640,641,642,643,652,654,656,661,663,664,665,667,668,669,672,673,678,679,680,681,682,685,687,689,690,691,693,694,697,698,699,700,701,702,705,706,709,710,711,715,720,735,736,741,757,762,778,783,798,799,804,820,825 +0406_00028 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10,11,12,13,19,20,21,179,180,182,186,187,193,256,257,258,260,284,285,287,309,333,334,342,345,353,356,357,371,372,375,382,383,385,386,406,407,410,417,421,431,433,435,442,444,447,463,471,477,491,494,499,517,521,525,536,538,542,543,545,549,553,554,557,565,566,568,571,574,575,576,579,580,582,583,585,589,590,591,595,596,598,600,604,605,607,609,615,618,619,620,621,624,626,627,631,632,633,635,638,640,641,642,643,652,654,656,661,663,664,665,667,668,669,672,673,678,679,680,681,682,685,687,689,690,691,693,694,697,698,699,700,701,702,705,706,709,710,711,715,735,741,757,778,798,804,820 +0406_00030 10,11,12,13,19,20,21,179,180,186,187,256,258,284,285,287,309,333,334,335,342,345,353,356,357,367,371,372,375,382,383,385,406,407,417,421,431,433,435,442,444,447,471,477,491,494,499,517,521,525,536,542,543,549,553,554,557,565,566,571,574,575,576,579,580,583,585,590,591,595,596,598,600,604,605,607,609,618,619,620,624,627,635,638,640,641,642,652,654,656,661,665,667,668,669,672,673,678,679,680,681,685,689,690,691,693,694,697,698,699,700,701,702,705,706,709,710,711,712,713,715,735,741,757,778,798,804,820 +0406_00031 10,11,12,13,19,20,21,179,180,182,185,186,187,193,200,256,257,258,260,284,285,287,309,333,334,338,342,345,347,353,356,357,367,371,372,375,382,383,385,386,406,407,410,417,421,431,433,435,437,442,444,447,449,471,477,491,494,499,517,521,525,536,542,543,549,553,554,557,565,566,571,574,575,576,579,580,582,583,585,589,590,591,595,596,598,600,604,605,607,609,615,618,619,620,621,624,626,627,633,635,638,640,641,642,643,652,654,656,661,665,667,668,669,672,673,678,679,680,681,682,685,687,689,690,691,693,694,697,698,699,700,701,702,705,706,709,710,711,713,715,735,741,757,778,798,804,820 +0406_00032 10,11,12,13,19,20,21,144,147,179,180,182,186,187,193,256,257,258,259,260,262,284,285,287,309,333,334,342,345,353,356,357,367,371,372,375,381,382,383,385,386,406,407,410,417,421,431,433,435,441,442,444,447,453,471,477,491,494,499,517,521,525,536,542,543,549,553,554,557,565,566,571,574,575,576,579,580,582,583,585,589,590,591,595,596,598,600,604,605,607,609,615,618,619,620,621,623,624,626,627,633,635,638,640,641,642,643,652,654,656,661,665,667,668,669,672,673,678,679,680,681,682,685,687,688,689,690,691,693,694,695,697,698,699,700,701,702,705,706,707,709,710,711,713,715,735,741,757,778,798,804,820 +0406_00033 10,11,12,13,19,20,21,179,180,182,186,187,193,256,257,258,260,284,285,287,309,333,334,342,345,353,356,357,371,372,375,382,383,385,386,406,407,410,417,421,431,433,435,442,444,447,463,471,477,491,494,499,517,521,525,536,538,542,543,545,549,553,554,557,565,566,568,571,574,575,576,579,580,582,583,585,589,590,591,595,596,598,600,604,605,607,609,615,618,619,620,621,624,626,627,631,632,633,635,638,640,641,642,643,652,654,656,661,663,664,665,667,668,669,672,673,678,679,680,681,682,685,687,689,690,691,693,694,697,698,699,700,701,702,705,706,709,710,711,715,735,741,757,778,798,804,820 +0406_00034 10,11,12,13,19,20,21,179,180,185,186,187,193,256,258,284,285,287,309,333,334,336,342,345,347,353,356,357,367,371,372,375,382,383,385,406,407,417,431,435,442,447,471,477,491,499,517,521,525,542,543,549,553,557,565,566,571,574,575,576,579,583,585,590,591,595,596,600,604,605,607,609,615,618,619,620,621,627,633,635,638,640,641,642,652,654,656,661,665,667,668,669,678,679,680,681,682,689,690,691,697,698,699,700,701,702,709,710,711,713,715,735,741,757,778,798,804,820 +0406_00035 10,11,12,13,19,20,21,179,180,183,186,187,193,194,200,201,207,284,285,287,309,333,334,335,336,340,342,345,347,353,367,375,381,407,417,421,431,433,435,441,442,444,447,453,491,525,536,554,557,572,580,583,600,618,638,641,661,672,679,680,681,685,689,690,693,697,698,699,700,705,709,710,711,712,713,777,778,798,799,819,820 diff --git a/processed_data/0406/0406_gradient.tsv b/processed_data/0406/0406_gradient.tsv new file mode 100644 index 000000000..fa23743cc --- /dev/null +++ b/processed_data/0406/0406_gradient.tsv @@ -0,0 +1,6 @@ +t [min] flow rate [ml/min] A [%] B [%] +0 0.4 98 2 +10 0.4 82 18 +15 0.4 72 28 +22 0.4 60 40 +32 0.4 33 67 diff --git a/processed_data/0406/0406_info.tsv b/processed_data/0406/0406_info.tsv new file mode 100644 index 000000000..446a25915 --- /dev/null +++ b/processed_data/0406/0406_info.tsv @@ -0,0 +1,2 @@ +id url source comment authors name missing information mail +0406 10.1016/j.jpba.2015.06.020 Submitted by Fangyuan Sun Zhenzuo Jiang, Yuefei Wang , Yan Zhu , Lei Zhang , Xin Chai, Miaomiao Jiang, Lihua Shan ROASMI_7 diff --git a/processed_data/0406/0406_metadata.tsv b/processed_data/0406/0406_metadata.tsv new file mode 100644 index 000000000..2a2747175 --- /dev/null +++ b/processed_data/0406/0406_metadata.tsv @@ -0,0 +1,2 @@ +id column.name column.usp.code column.length column.id column.particle.size column.temperature column.flowrate column.t0 eluent.A.h2o eluent.A.meoh eluent.A.acn eluent.A.iproh eluent.A.acetone eluent.A.hex eluent.A.chcl3 eluent.A.ch2cl2 eluent.A.hept eluent.A.formic eluent.A.formic.unit eluent.A.acetic eluent.A.acetic.unit eluent.A.trifluoroacetic eluent.A.trifluoroacetic.unit eluent.A.phosphor eluent.A.phosphor.unit eluent.A.nh4ac eluent.A.nh4ac.unit eluent.A.nh4form eluent.A.nh4form.unit eluent.A.nh4carb eluent.A.nh4carb.unit eluent.A.nh4bicarb eluent.A.nh4bicarb.unit eluent.A.nh4f eluent.A.nh4f.unit eluent.A.nh4oh eluent.A.nh4oh.unit eluent.A.trieth eluent.A.trieth.unit eluent.A.triprop eluent.A.triprop.unit eluent.A.tribut eluent.A.tribut.unit eluent.A.nndimethylhex eluent.A.nndimethylhex.unit eluent.A.medronic eluent.A.medronic.unit eluent.A.pH eluent.B.h2o eluent.B.meoh eluent.B.acn eluent.B.iproh eluent.B.acetone eluent.B.hex eluent.B.chcl3 eluent.B.ch2cl2 eluent.B.hept eluent.B.formic eluent.B.formic.unit eluent.B.acetic eluent.B.acetic.unit eluent.B.trifluoroacetic eluent.B.trifluoroacetic.unit eluent.B.phosphor eluent.B.phosphor.unit eluent.B.nh4ac eluent.B.nh4ac.unit eluent.B.nh4form eluent.B.nh4form.unit eluent.B.nh4carb eluent.B.nh4carb.unit eluent.B.nh4bicarb eluent.B.nh4bicarb.unit eluent.B.nh4f eluent.B.nh4f.unit eluent.B.nh4oh eluent.B.nh4oh.unit eluent.B.trieth eluent.B.trieth.unit eluent.B.triprop eluent.B.triprop.unit eluent.B.tribut eluent.B.tribut.unit eluent.B.nndimethylhex eluent.B.nndimethylhex.unit eluent.B.medronic eluent.B.medronic.unit eluent.B.pH eluent.C.h2o eluent.C.meoh eluent.C.acn eluent.C.iproh eluent.C.acetone eluent.C.hex eluent.C.chcl3 eluent.C.ch2cl2 eluent.C.hept eluent.C.formic eluent.C.formic.unit eluent.C.acetic eluent.C.acetic.unit eluent.C.trifluoroacetic eluent.C.trifluoroacetic.unit eluent.C.phosphor eluent.C.phosphor.unit eluent.C.nh4ac eluent.C.nh4ac.unit eluent.C.nh4form eluent.C.nh4form.unit eluent.C.nh4carb eluent.C.nh4carb.unit eluent.C.nh4bicarb eluent.C.nh4bicarb.unit eluent.C.nh4f eluent.C.nh4f.unit eluent.C.nh4oh eluent.C.nh4oh.unit eluent.C.trieth eluent.C.trieth.unit eluent.C.triprop eluent.C.triprop.unit eluent.C.tribut eluent.C.tribut.unit eluent.C.nndimethylhex eluent.C.nndimethylhex.unit eluent.C.medronic eluent.C.medronic.unit eluent.C.pH eluent.D.h2o eluent.D.meoh eluent.D.acn eluent.D.iproh eluent.D.acetone eluent.D.hex eluent.D.chcl3 eluent.D.ch2cl2 eluent.D.hept eluent.D.formic eluent.D.formic.unit eluent.D.acetic eluent.D.acetic.unit eluent.D.trifluoroacetic eluent.D.trifluoroacetic.unit eluent.D.phosphor eluent.D.phosphor.unit eluent.D.nh4ac eluent.D.nh4ac.unit eluent.D.nh4form eluent.D.nh4form.unit eluent.D.nh4carb eluent.D.nh4carb.unit eluent.D.nh4bicarb eluent.D.nh4bicarb.unit eluent.D.nh4f eluent.D.nh4f.unit eluent.D.nh4oh eluent.D.nh4oh.unit eluent.D.trieth eluent.D.trieth.unit eluent.D.triprop eluent.D.triprop.unit eluent.D.tribut eluent.D.tribut.unit eluent.D.nndimethylhex eluent.D.nndimethylhex.unit eluent.D.medronic eluent.D.medronic.unit eluent.D.pH gradient.start.A gradient.start.B gradient.start.C gradient.start.D gradient.end.A gradient.end.B gradient.end.C gradient.end.D +0406 Waters ACQUITY UPLC BEH Shield RP18 L1 100 2.1 1.7 40 0.4 0.55125 100 0 0 0 0 0 0 0 0 0.1 % 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 100 0 0 0 0 0 0 0 % 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 98 2 0 0 33 67 0 0 diff --git a/processed_data/0406/0406_report_canonical.pdf b/processed_data/0406/0406_report_canonical.pdf new file mode 100644 index 000000000..280803da3 Binary files /dev/null and b/processed_data/0406/0406_report_canonical.pdf differ diff --git a/processed_data/0406/0406_report_isomeric.pdf b/processed_data/0406/0406_report_isomeric.pdf new file mode 100644 index 000000000..da6961abd Binary files /dev/null and b/processed_data/0406/0406_report_isomeric.pdf differ diff --git a/processed_data/0406/0406_rtdata_canonical_success.tsv b/processed_data/0406/0406_rtdata_canonical_success.tsv new file mode 100644 index 000000000..9f36da714 --- /dev/null +++ b/processed_data/0406/0406_rtdata_canonical_success.tsv @@ -0,0 +1,36 @@ +id name formula rt smiles.std inchi.std inchikey.std classyfire.kingdom classyfire.superclass classyfire.class classyfire.subclass classyfire.level5 classyfire.level6 comment +0406_00001 C10H10O5 4.336 C1=CC(=CC=C1C(CC(=O)O)C(=O)O)O InChI=1S/C10H10O5/c11-7-3-1-6(2-4-7)8(10(14)15)5-9(12)13/h1-4,8,11H,5H2,(H,12,13)(H,14,15) JACAYMPMXVSQHG-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Phenylpropanoic acids (CHEMONTID:0002551) NA (NA) NA (NA) NA (NA) +0406_00002 C27H32O14 6.014 C1C(OC2=C(C1=O)C=CC(=C2)OC3C(C(C(C(O3)CO)O)O)O)C4=CC=C(C=C4)OC5C(C(C(C(O5)CO)O)O)O InChI=1S/C27H32O14/c28-9-18-20(31)22(33)24(35)26(40-18)37-12-3-1-11(2-4-12)16-8-15(30)14-6-5-13(7-17(14)39-16)38-27-25(36)23(34)21(32)19(10-29)41-27/h1-7,16,18-29,31-36H,8-10H2 UCUBMAVPVJYHIR-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Flavonoids (CHEMONTID:0000334) Flavonoid glycosides (CHEMONTID:0001111) Flavonoid O-glycosides (CHEMONTID:0001583) Flavonoid-7-O-glycosides (CHEMONTID:0003533) +0406_00003 C26H28O14 8.556 C1C(C(C(C(O1)C2=C3C(=C(C(=C2O)C4C(C(C(C(O4)CO)O)O)O)O)C(=O)C=C(O3)C5=CC=C(C=C5)O)O)O)O InChI=1S/C26H28O14/c27-6-13-18(32)21(35)23(37)26(40-13)15-19(33)14-10(29)5-12(8-1-3-9(28)4-2-8)39-24(14)16(20(15)34)25-22(36)17(31)11(30)7-38-25/h1-5,11,13,17-18,21-23,25-28,30-37H,6-7H2 MMDUKUSNQNWVET-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Flavonoids (CHEMONTID:0000334) Flavonoid glycosides (CHEMONTID:0001111) Flavonoid C-glycosides (CHEMONTID:0001737) Flavonoid 8-C-glycosides (CHEMONTID:0003535) +0406_00004 C21H22O9 9.181 C1C(OC2=C(C1=O)C=CC(=C2)OC3C(C(C(C(O3)CO)O)O)O)C4=CC=C(C=C4)O InChI=1S/C21H22O9/c22-9-17-18(25)19(26)20(27)21(30-17)28-12-5-6-13-14(24)8-15(29-16(13)7-12)10-1-3-11(23)4-2-10/h1-7,15,17-23,25-27H,8-9H2 HJBUYKZTEBZNSH-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Flavonoids (CHEMONTID:0000334) Flavonoid glycosides (CHEMONTID:0001111) Flavonoid O-glycosides (CHEMONTID:0001583) Flavonoid-7-O-glycosides (CHEMONTID:0003533) +0406_00005 C21H22O9 9.894 C1C(OC2=C(C1=O)C=CC(=C2)O)C3=CC=C(C=C3)OC4C(C(C(C(O4)CO)O)O)O InChI=1S/C21H22O9/c22-9-17-18(25)19(26)20(27)21(30-17)28-12-4-1-10(2-5-12)15-8-14(24)13-6-3-11(23)7-16(13)29-15/h1-7,15,17-23,25-27H,8-9H2 DEMKZLAVQYISIA-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Flavonoids (CHEMONTID:0000334) Flavonoid glycosides (CHEMONTID:0001111) Flavonoid O-glycosides (CHEMONTID:0001583) NA (NA) +0406_00006 C26H30O13 10.186 C1C(OC2=C(C1=O)C=CC(=C2)O)C3=CC=C(C=C3)OC4C(C(C(C(O4)CO)O)O)OC5C(C(CO5)(CO)O)O InChI=1S/C26H30O13/c27-9-19-20(31)21(32)22(39-25-23(33)26(34,10-28)11-35-25)24(38-19)36-14-4-1-12(2-5-14)17-8-16(30)15-6-3-13(29)7-18(15)37-17/h1-7,17,19-25,27-29,31-34H,8-11H2 FTVKHUHJWDMWIR-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Flavonoids (CHEMONTID:0000334) Flavonoid glycosides (CHEMONTID:0001111) Flavonoid O-glycosides (CHEMONTID:0001583) NA (NA) +0406_00007 C27H30O13 12.219 COC1=CC=C(C=C1)C2=COC3=C(C2=O)C=CC(=C3)OC4C(C(C(C(O4)CO)O)O)OC5C(C(CO5)(CO)O)O InChI=1S/C27H30O13/c1-35-14-4-2-13(3-5-14)17-10-36-18-8-15(6-7-16(18)20(17)30)38-25-23(22(32)21(31)19(9-28)39-25)40-26-24(33)27(34,11-29)12-37-26/h2-8,10,19,21-26,28-29,31-34H,9,11-12H2,1H3 TUUBGLDJKKCMRH-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Isoflavonoids (CHEMONTID:0002506) Isoflavonoid O-glycosides (CHEMONTID:0000507) NA (NA) NA (NA) +0406_00008 C22H22O9 12.32 COC1=CC=C(C=C1)C2=COC3=C(C2=O)C=CC(=C3)OC4C(C(C(C(O4)CO)O)O)O InChI=1S/C22H22O9/c1-28-12-4-2-11(3-5-12)15-10-29-16-8-13(6-7-14(16)18(15)24)30-22-21(27)20(26)19(25)17(9-23)31-22/h2-8,10,17,19-23,25-27H,9H2,1H3 MGJLSBDCWOSMHL-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Isoflavonoids (CHEMONTID:0002506) Isoflavonoid O-glycosides (CHEMONTID:0000507) NA (NA) NA (NA) +0406_00009 C26H30O13 14.024 C1C(C(C(O1)OC2C(C(C(OC2OC3=CC=C(C=C3)C=CC(=O)C4=C(C=C(C=C4)O)O)CO)O)O)O)(CO)O InChI=1S/C26H30O13/c27-10-19-20(32)21(33)22(39-25-23(34)26(35,11-28)12-36-25)24(38-19)37-15-5-1-13(2-6-15)3-8-17(30)16-7-4-14(29)9-18(16)31/h1-9,19-25,27-29,31-35H,10-12H2 VMMVZVPAYFZNBM-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Flavonoids (CHEMONTID:0000334) Flavonoid glycosides (CHEMONTID:0001111) Flavonoid O-glycosides (CHEMONTID:0001583) NA (NA) +0406_00010 C21H22O9 14.316 C1=CC(=CC=C1C=CC(=O)C2=C(C=C(C=C2)O)O)OC3C(C(C(C(O3)CO)O)O)O InChI=1S/C21H22O9/c22-10-17-18(26)19(27)20(28)21(30-17)29-13-5-1-11(2-6-13)3-8-15(24)14-7-4-12(23)9-16(14)25/h1-9,17-23,25-28H,10H2 YNWXJFQOCHMPCK-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Flavonoids (CHEMONTID:0000334) Flavonoid glycosides (CHEMONTID:0001111) Flavonoid O-glycosides (CHEMONTID:0001583) NA (NA) +0406_00011 C21H22O9 14.477 C1=CC(=CC=C1C=CC(=O)C2=C(C=C(C=C2)OC3C(C(C(C(O3)CO)O)O)O)O)O InChI=1S/C21H22O9/c22-10-17-18(26)19(27)20(28)21(30-17)29-13-6-7-14(16(25)9-13)15(24)8-3-11-1-4-12(23)5-2-11/h1-9,17-23,25-28H,10H2 XQWFHGOIUZFQPJ-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Flavonoids (CHEMONTID:0000334) Flavonoid glycosides (CHEMONTID:0001111) Flavonoid O-glycosides (CHEMONTID:0001583) NA (NA) +0406_00012 C15H12O4 14.559 C1C(OC2=C(C1=O)C=CC(=C2)O)C3=CC=C(C=C3)O InChI=1S/C15H12O4/c16-10-3-1-9(2-4-10)14-8-13(18)12-6-5-11(17)7-15(12)19-14/h1-7,14,16-17H,8H2 FURUXTVZLHCCNA-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Flavonoids (CHEMONTID:0000334) Flavans (CHEMONTID:0000337) Flavanones (CHEMONTID:0001632) NA (NA) +0406_00013 C16H12O5 15.06 COC1=C(C=C(C=C1)C2=COC3=C(C2=O)C=CC(=C3)O)O InChI=1S/C16H12O5/c1-20-14-5-2-9(6-13(14)18)12-8-21-15-7-10(17)3-4-11(15)16(12)19/h2-8,17-18H,1H3 ZZAJQOPSWWVMBI-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Isoflavonoids (CHEMONTID:0002506) O-methylated isoflavonoids (CHEMONTID:0002586) 4'-O-methylated isoflavonoids (CHEMONTID:0002606) 3'-hydroxy,4'-methoxyisoflavonoids (CHEMONTID:0003651) +0406_00014 C17H14O6 15.078 COC1=CC(=C2C(=C1)OC(=C(C2=O)OC)C3=CC=C(C=C3)O)O InChI=1S/C17H14O6/c1-21-11-7-12(19)14-13(8-11)23-16(17(22-2)15(14)20)9-3-5-10(18)6-4-9/h3-8,18-19H,1-2H3 BJBUTJQYZDYRMJ-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Flavonoids (CHEMONTID:0000334) O-methylated flavonoids (CHEMONTID:0002585) 7-O-methylated flavonoids (CHEMONTID:0002592) NA (NA) +0406_00015 C42H64O16 16.813 CC1(C2CCC3(C(C2(CCC1OC4C(C(C(C(O4)C(=O)O)O)O)OC5C(C(C(C(O5)C(=O)O)O)O)O)C)C(=O)C=C6C3(CCC7(C6CC(CC7O)(C)CO)C)C)C)C InChI=1S/C42H64O16/c1-37(2)21-8-11-42(7)32(20(44)14-18-19-15-38(3,17-43)16-22(45)39(19,4)12-13-41(18,42)6)40(21,5)10-9-23(37)55-36-31(27(49)26(48)30(57-36)34(53)54)58-35-28(50)24(46)25(47)29(56-35)33(51)52/h14,19,21-32,35-36,43,45-50H,8-13,15-17H2,1-7H3,(H,51,52)(H,53,54) ZFSRTFFNWLQWAO-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Prenol lipids (CHEMONTID:0000259) Terpene glycosides (CHEMONTID:0002049) Triterpene glycosides (CHEMONTID:0001580) Triterpene saponins (CHEMONTID:0002358) +0406_00016 C48H72O21 17.445 CC1(C2CCC3(C(C2(CCC1OC4C(C(C(C(O4)C(=O)O)O)O)OC5C(C(C(C(O5)C(=O)O)O)O)O)C)C(=O)C=C6C3(CCC7(C6CC(CC7)(C)C(=O)OC8C(C(C(C(O8)CO)O)O)O)C)C)C)C InChI=1S/C48H72O21/c1-43(2)23-8-11-48(7)36(21(50)16-19-20-17-45(4,13-12-44(20,3)14-15-47(19,48)6)42(63)69-39-31(57)26(52)25(51)22(18-49)64-39)46(23,5)10-9-24(43)65-41-35(30(56)29(55)34(67-41)38(61)62)68-40-32(58)27(53)28(54)33(66-40)37(59)60/h16,20,22-36,39-41,49,51-58H,8-15,17-18H2,1-7H3,(H,59,60)(H,61,62) HJFOOTRGDAPZMV-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Prenol lipids (CHEMONTID:0000259) Terpene glycosides (CHEMONTID:0002049) Triterpene glycosides (CHEMONTID:0001580) Triterpene saponins (CHEMONTID:0002358) +0406_00017 C44H64O19 17.755 CC(=O)OC1CC(CC2C1(CCC3(C2=CC(=O)C4C3(CCC5C4(CCC(C5(C)CO)OC6C(C(C(C(O6)C(=O)O)O)O)OC7C(C(C(C(O7)C(=O)O)O)O)O)C)C)C)C)(C)C(=O)O InChI=1S/C44H64O19/c1-18(46)59-24-16-39(2,38(57)58)15-20-19-14-21(47)33-41(4)10-9-23(42(5,17-45)22(41)8-11-44(33,7)43(19,6)13-12-40(20,24)3)60-37-32(28(51)27(50)31(62-37)35(55)56)63-36-29(52)25(48)26(49)30(61-36)34(53)54/h14,20,22-33,36-37,45,48-52H,8-13,15-17H2,1-7H3,(H,53,54)(H,55,56)(H,57,58) OIHAASBKFLBOND-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Prenol lipids (CHEMONTID:0000259) Terpene glycosides (CHEMONTID:0002049) Triterpene glycosides (CHEMONTID:0001580) Triterpene saponins (CHEMONTID:0002358) +0406_00018 C16H12O4 18.996 COC1=CC=C(C=C1)C2=COC3=C(C2=O)C=CC(=C3)O InChI=1S/C16H12O4/c1-19-12-5-2-10(3-6-12)14-9-20-15-8-11(17)4-7-13(15)16(14)18/h2-9,17H,1H3 HKQYGTCOTHHOMP-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Isoflavonoids (CHEMONTID:0002506) O-methylated isoflavonoids (CHEMONTID:0002586) 4'-O-methylated isoflavonoids (CHEMONTID:0002606) 4'-O-methylisoflavones (CHEMONTID:0002687) +0406_00019 C42H60O16 19.784 CC1(C2CCC3(C(C2(CCC1OC4C(C(C(C(O4)C(=O)O)O)O)OC5C(C(C(C(O5)C(=O)O)O)O)O)C)C(=O)C=C6C3(CCC7(C6CC8(CC7OC8=O)C)C)C)C)C InChI=1S/C42H60O16/c1-37(2)20-8-11-42(7)31(19(43)14-17-18-15-38(3)16-22(55-36(38)53)39(18,4)12-13-41(17,42)6)40(20,5)10-9-21(37)54-35-30(26(47)25(46)29(57-35)33(51)52)58-34-27(48)23(44)24(45)28(56-34)32(49)50/h14,18,20-31,34-35,44-48H,8-13,15-16H2,1-7H3,(H,49,50)(H,51,52) ACCYCJOHUMRMMV-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Prenol lipids (CHEMONTID:0000259) Terpene glycosides (CHEMONTID:0002049) Triterpene glycosides (CHEMONTID:0001580) Triterpene saponins (CHEMONTID:0002358) +0406_00020 C16H12O6 19.941 COC1=CC(=CC2=C1C=C(C(=O)O2)C3=C(C=C(C=C3)O)O)O InChI=1S/C16H12O6/c1-21-14-5-9(18)6-15-12(14)7-11(16(20)22-15)10-3-2-8(17)4-13(10)19/h2-7,17-19H,1H3 FTOHMMMSWYNATM-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Isoflavonoids (CHEMONTID:0002506) Hydroxyisoflavonoids (CHEMONTID:0004154) NA (NA) NA (NA) +0406_00021 C42H62O17 20.726 CC12CCC(CC1C3=CC(=O)C4C5(CCC(C(C5CCC4(C3(CC2)C)C)(C)CO)OC6C(C(C(C(O6)C(=O)O)O)O)OC7C(C(C(C(O7)C(=O)O)O)O)O)C)(C)C(=O)O InChI=1S/C42H62O17/c1-37-11-12-38(2,36(54)55)16-19(37)18-15-20(44)31-39(3)9-8-22(40(4,17-43)21(39)7-10-42(31,6)41(18,5)14-13-37)56-35-30(26(48)25(47)29(58-35)33(52)53)59-34-27(49)23(45)24(46)28(57-34)32(50)51/h15,19,21-31,34-35,43,45-49H,7-14,16-17H2,1-6H3,(H,50,51)(H,52,53)(H,54,55) WBQVRPYEEYUEBQ-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Prenol lipids (CHEMONTID:0000259) Terpene glycosides (CHEMONTID:0002049) Triterpene glycosides (CHEMONTID:0001580) Triterpene saponins (CHEMONTID:0002358) +0406_00022 C15H12O4 20.88 C1=CC(=CC=C1C=CC(=O)C2=C(C=C(C=C2)O)O)O InChI=1S/C15H12O4/c16-11-4-1-10(2-5-11)3-8-14(18)13-7-6-12(17)9-15(13)19/h1-9,16-17,19H DXDRHHKMWQZJHT-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Linear 1,3-diarylpropanoids (CHEMONTID:0003467) Chalcones and dihydrochalcones (CHEMONTID:0001630) 2'-Hydroxychalcones (CHEMONTID:0003472) NA (NA) +0406_00023 C42H62O16 21.93 CC1(C2CCC3(C(C2(CCC1OC4C(C(C(C(O4)C(=O)O)O)O)OC5C(C(C(C(O5)C(=O)O)O)O)O)C)C(=O)C=C6C3(CCC7(C6CC(CC7)(C)C(=O)O)C)C)C)C InChI=1S/C42H62O16/c1-37(2)21-8-11-42(7)31(20(43)16-18-19-17-39(4,36(53)54)13-12-38(19,3)14-15-41(18,42)6)40(21,5)10-9-22(37)55-35-30(26(47)25(46)29(57-35)33(51)52)58-34-27(48)23(44)24(45)28(56-34)32(49)50/h16,19,21-31,34-35,44-48H,8-15,17H2,1-7H3,(H,49,50)(H,51,52)(H,53,54) LPLVUJXQOOQHMX-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Prenol lipids (CHEMONTID:0000259) Terpene glycosides (CHEMONTID:0002049) Triterpene glycosides (CHEMONTID:0001580) Triterpene saponins (CHEMONTID:0002358) +0406_00024 C42H62O16 22.349 CC12CCC(CC1=C3C=CC4C5(CCC(C(C5CCC4(C3(CC2)C)C)(C)CO)OC6C(C(C(C(O6)C(=O)O)O)O)OC7C(C(C(C(O7)C(=O)O)O)O)O)C)(C)C(=O)O InChI=1S/C42H62O16/c1-37-13-14-38(2,36(53)54)17-20(37)19-7-8-22-39(3)11-10-23(40(4,18-43)21(39)9-12-42(22,6)41(19,5)16-15-37)55-35-31(27(47)26(46)30(57-35)33(51)52)58-34-28(48)24(44)25(45)29(56-34)32(49)50/h7-8,21-31,34-35,43-48H,9-18H2,1-6H3,(H,49,50)(H,51,52)(H,53,54) IPBGQSWRSQPGCF-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Prenol lipids (CHEMONTID:0000259) Terpene glycosides (CHEMONTID:0002049) Triterpene glycosides (CHEMONTID:0001580) Triterpene saponins (CHEMONTID:0002358) +0406_00025 C42H62O16 22.479 CC1(C2CCC3(C(C2(CCC1OC4C(C(C(C(O4)C(=O)O)O)O)OC5C(C(C(C(O5)C(=O)O)O)O)O)C)C(=O)C=C6C3(CCC7(C6CC(CC7)(C)C(=O)O)C)C)C)C InChI=1S/C42H62O16/c1-37(2)21-8-11-42(7)31(20(43)16-18-19-17-39(4,36(53)54)13-12-38(19,3)14-15-41(18,42)6)40(21,5)10-9-22(37)55-35-30(26(47)25(46)29(57-35)33(51)52)58-34-27(48)23(44)24(45)28(56-34)32(49)50/h16,19,21-31,34-35,44-48H,8-15,17H2,1-7H3,(H,49,50)(H,51,52)(H,53,54) LPLVUJXQOOQHMX-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Prenol lipids (CHEMONTID:0000259) Terpene glycosides (CHEMONTID:0002049) Triterpene glycosides (CHEMONTID:0001580) Triterpene saponins (CHEMONTID:0002358) +0406_00026 C22H22O6 24.094 CC(=CCC1=C(C=C(C(=C1OC)C2=COC3=C(C2=O)C=CC(=C3)O)O)OC)C InChI=1S/C22H22O6/c1-12(2)5-7-15-18(26-3)10-17(24)20(22(15)27-4)16-11-28-19-9-13(23)6-8-14(19)21(16)25/h5-6,8-11,23-24H,7H2,1-4H3 GGWMNTNDTRKETA-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Isoflavonoids (CHEMONTID:0002506) O-methylated isoflavonoids (CHEMONTID:0002586) 4'-O-methylated isoflavonoids (CHEMONTID:0002606) 4'-O-methylisoflavones (CHEMONTID:0002687) +0406_00027 C21H22O5 24.774 CC(=CCC1=C(C=CC(=C1)C2=C(C3=CC(=C(C=C3O2)OC)OC)O)O)C InChI=1S/C21H22O5/c1-12(2)5-6-13-9-14(7-8-16(13)22)21-20(23)15-10-18(24-3)19(25-4)11-17(15)26-21/h5,7-11,22-23H,6H2,1-4H3 KRWXHCWICDLYOY-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) 2-arylbenzofuran flavonoids (CHEMONTID:0003405) NA (NA) NA (NA) NA (NA) +0406_00028 C20H18O6 24.946 CC(=CCC1=C(C(=CC(=C1)C2=CC(=O)C3=C(C=C(C=C3O2)O)O)O)O)C InChI=1S/C20H18O6/c1-10(2)3-4-11-5-12(6-16(24)20(11)25)17-9-15(23)19-14(22)7-13(21)8-18(19)26-17/h3,5-9,21-22,24-25H,4H2,1-2H3 CQVDOHIEYGNTQX-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Flavonoids (CHEMONTID:0000334) Flavones (CHEMONTID:0001615) 3'-prenylated flavones (CHEMONTID:0003502) NA (NA) +0406_00029 C20H18O6 26.075 CC(=CCC1=C(C=CC(=C1)C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O)O)C InChI=1S/C20H18O6/c1-10(2)3-4-11-7-12(5-6-14(11)22)20-19(25)18(24)17-15(23)8-13(21)9-16(17)26-20/h3,5-9,21-23,25H,4H2,1-2H3 PGCKDCPTJAQQSQ-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Flavonoids (CHEMONTID:0000334) Flavones (CHEMONTID:0001615) 3'-prenylated flavones (CHEMONTID:0003502) NA (NA) +0406_00030 C21H22O4 26.299 CC(C)(C=C)C1=C(C=C(C(=C1)C=CC(=O)C2=CC=C(C=C2)O)OC)O InChI=1S/C21H22O4/c1-5-21(2,3)17-12-15(20(25-4)13-19(17)24)8-11-18(23)14-6-9-16(22)10-7-14/h5-13,22,24H,1H2,2-4H3 KAZSKMJFUPEHHW-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Linear 1,3-diarylpropanoids (CHEMONTID:0003467) Chalcones and dihydrochalcones (CHEMONTID:0001630) Retrochalcones (CHEMONTID:0003474) NA (NA) +0406_00031 C20H16O6 26.901 CC1(C=CC2=C(O1)C=CC(=C2O)C3=COC4=CC(=CC(=C4C3=O)O)O)C InChI=1S/C20H16O6/c1-20(2)6-5-12-15(26-20)4-3-11(18(12)23)13-9-25-16-8-10(21)7-14(22)17(16)19(13)24/h3-9,21-23H,1-2H3 KIZPADOTOCPASX-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Isoflavonoids (CHEMONTID:0002506) Pyranoisoflavonoids (CHEMONTID:0003530) NA (NA) NA (NA) +0406_00032 C21H18O6 27.211 CC(=CCC1=C(C2=C(C=C1O)OC(=O)C3=C2OC4=C3C=CC(=C4)O)OC)C InChI=1S/C21H18O6/c1-10(2)4-6-12-14(23)9-16-18(19(12)25-3)20-17(21(24)27-16)13-7-5-11(22)8-15(13)26-20/h4-5,7-9,22-23H,6H2,1-3H3 LWESBHWAOZORCQ-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Isoflavonoids (CHEMONTID:0002506) Coumestans (CHEMONTID:0000354) NA (NA) NA (NA) +0406_00033 C20H18O6 28.082 CC(=CCC1=C(C2=C(C=C1O)OC(=C(C2=O)O)C3=CC=C(C=C3)O)O)C InChI=1S/C20H18O6/c1-10(2)3-8-13-14(22)9-15-16(17(13)23)18(24)19(25)20(26-15)11-4-6-12(21)7-5-11/h3-7,9,21-23,25H,8H2,1-2H3 TVMHBSODLWMMMV-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Flavonoids (CHEMONTID:0000334) Flavones (CHEMONTID:0001615) 6-prenylated flavones (CHEMONTID:0003503) NA (NA) +0406_00034 C26H32O5 28.677 CC(=CCC1=C(C=CC(=C1O)C2CC3=C(C=C(C(=C3OC)CC=C(C)C)O)OC2)O)C InChI=1S/C26H32O5/c1-15(2)6-8-19-22(27)11-10-18(25(19)29)17-12-21-24(31-14-17)13-23(28)20(26(21)30-5)9-7-16(3)4/h6-7,10-11,13,17,27-29H,8-9,12,14H2,1-5H3 GBRZTUJCDFSIHM-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Isoflavonoids (CHEMONTID:0002506) O-methylated isoflavonoids (CHEMONTID:0002586) 5-O-methylated isoflavonoids (CHEMONTID:0002600) NA (NA) +0406_00035 C30H46O4 29.23 CC1(C2CCC3(C(C2(CCC1O)C)C(=O)C=C4C3(CCC5(C4CC(CC5)(C)C(=O)O)C)C)C)C InChI=1S/C30H46O4/c1-25(2)21-8-11-30(7)23(28(21,5)10-9-22(25)32)20(31)16-18-19-17-27(4,24(33)34)13-12-26(19,3)14-15-29(18,30)6/h16,19,21-23,32H,8-15,17H2,1-7H3,(H,33,34) MPDGHEJMBKOTSU-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Prenol lipids (CHEMONTID:0000259) Triterpenoids (CHEMONTID:0001553) NA (NA) NA (NA) diff --git a/processed_data/0406/0406_rtdata_isomeric_success.tsv b/processed_data/0406/0406_rtdata_isomeric_success.tsv new file mode 100644 index 000000000..563ba6539 --- /dev/null +++ b/processed_data/0406/0406_rtdata_isomeric_success.tsv @@ -0,0 +1,36 @@ +id name formula rt smiles.std inchi.std inchikey.std classyfire.kingdom classyfire.superclass classyfire.class classyfire.subclass classyfire.level5 classyfire.level6 comment +0406_00001 C10H10O5 4.336 C1=CC(=CC=C1C(CC(=O)O)C(=O)O)O InChI=1S/C10H10O5/c11-7-3-1-6(2-4-7)8(10(14)15)5-9(12)13/h1-4,8,11H,5H2,(H,12,13)(H,14,15) JACAYMPMXVSQHG-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Phenylpropanoic acids (CHEMONTID:0002551) NA (NA) NA (NA) NA (NA) +0406_00002 C27H32O14 6.014 C1C(OC2=C(C1=O)C=CC(=C2)OC3C(C(C(C(O3)CO)O)O)O)C4=CC=C(C=C4)OC5C(C(C(C(O5)CO)O)O)O InChI=1S/C27H32O14/c28-9-18-20(31)22(33)24(35)26(40-18)37-12-3-1-11(2-4-12)16-8-15(30)14-6-5-13(7-17(14)39-16)38-27-25(36)23(34)21(32)19(10-29)41-27/h1-7,16,18-29,31-36H,8-10H2 UCUBMAVPVJYHIR-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Flavonoids (CHEMONTID:0000334) Flavonoid glycosides (CHEMONTID:0001111) Flavonoid O-glycosides (CHEMONTID:0001583) Flavonoid-7-O-glycosides (CHEMONTID:0003533) +0406_00003 C26H28O14 8.556 C1[C@@H]([C@@H]([C@H]([C@@H](O1)C2=C3C(=C(C(=C2O)[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)C(=O)C=C(O3)C5=CC=C(C=C5)O)O)O)O InChI=1S/C26H28O14/c27-6-13-18(32)21(35)23(37)26(40-13)15-19(33)14-10(29)5-12(8-1-3-9(28)4-2-8)39-24(14)16(20(15)34)25-22(36)17(31)11(30)7-38-25/h1-5,11,13,17-18,21-23,25-28,30-37H,6-7H2/t11-,13+,17-,18+,21-,22+,23+,25-,26-/m0/s1 MMDUKUSNQNWVET-VYUBKLCTSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Flavonoids (CHEMONTID:0000334) Flavonoid glycosides (CHEMONTID:0001111) Flavonoid C-glycosides (CHEMONTID:0001737) Flavonoid 8-C-glycosides (CHEMONTID:0003535) +0406_00004 C21H22O9 9.181 C1[C@H](OC2=C(C1=O)C=CC(=C2)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C4=CC=C(C=C4)O InChI=1S/C21H22O9/c22-9-17-18(25)19(26)20(27)21(30-17)28-12-5-6-13-14(24)8-15(29-16(13)7-12)10-1-3-11(23)4-2-10/h1-7,15,17-23,25-27H,8-9H2/t15-,17+,18+,19-,20+,21+/m0/s1 HJBUYKZTEBZNSH-ZRWXNEIDSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Flavonoids (CHEMONTID:0000334) Flavonoid glycosides (CHEMONTID:0001111) Flavonoid O-glycosides (CHEMONTID:0001583) Flavonoid-7-O-glycosides (CHEMONTID:0003533) +0406_00005 C21H22O9 9.894 C1[C@H](OC2=C(C1=O)C=CC(=C2)O)C3=CC=C(C=C3)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O InChI=1S/C21H22O9/c22-9-17-18(25)19(26)20(27)21(30-17)28-12-4-1-10(2-5-12)15-8-14(24)13-6-3-11(23)7-16(13)29-15/h1-7,15,17-23,25-27H,8-9H2/t15-,17+,18+,19-,20+,21+/m0/s1 DEMKZLAVQYISIA-ZRWXNEIDSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Flavonoids (CHEMONTID:0000334) Flavonoid glycosides (CHEMONTID:0001111) Flavonoid O-glycosides (CHEMONTID:0001583) NA (NA) +0406_00006 C26H30O13 10.186 C1[C@H](OC2=C(C1=O)C=CC(=C2)O)C3=CC=C(C=C3)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O[C@H]5[C@@H]([C@](CO5)(CO)O)O InChI=1S/C26H30O13/c27-9-19-20(31)21(32)22(39-25-23(33)26(34,10-28)11-35-25)24(38-19)36-14-4-1-12(2-5-14)17-8-16(30)15-6-3-13(29)7-18(15)37-17/h1-7,17,19-25,27-29,31-34H,8-11H2/t17-,19+,20+,21-,22+,23-,24+,25-,26+/m0/s1 FTVKHUHJWDMWIR-DWMQJYMWSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Flavonoids (CHEMONTID:0000334) Flavonoid glycosides (CHEMONTID:0001111) Flavonoid O-glycosides (CHEMONTID:0001583) NA (NA) +0406_00007 C27H30O13 12.219 COC1=CC=C(C=C1)C2=COC3=C(C2=O)C=CC(=C3)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O[C@H]5[C@@H]([C@](CO5)(CO)O)O InChI=1S/C27H30O13/c1-35-14-4-2-13(3-5-14)17-10-36-18-8-15(6-7-16(18)20(17)30)38-25-23(22(32)21(31)19(9-28)39-25)40-26-24(33)27(34,11-29)12-37-26/h2-8,10,19,21-26,28-29,31-34H,9,11-12H2,1H3/t19-,21-,22+,23-,24+,25-,26+,27-/m1/s1 TUUBGLDJKKCMRH-LDSFXQROSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Isoflavonoids (CHEMONTID:0002506) Isoflavonoid O-glycosides (CHEMONTID:0000507) NA (NA) NA (NA) +0406_00008 C22H22O9 12.32 COC1=CC=C(C=C1)C2=COC3=C(C2=O)C=CC(=C3)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O InChI=1S/C22H22O9/c1-28-12-4-2-11(3-5-12)15-10-29-16-8-13(6-7-14(16)18(15)24)30-22-21(27)20(26)19(25)17(9-23)31-22/h2-8,10,17,19-23,25-27H,9H2,1H3/t17-,19-,20+,21-,22-/m1/s1 MGJLSBDCWOSMHL-MIUGBVLSSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Isoflavonoids (CHEMONTID:0002506) Isoflavonoid O-glycosides (CHEMONTID:0000507) NA (NA) NA (NA) +0406_00009 C26H30O13 14.024 C1[C@@]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2OC3=CC=C(C=C3)/C=C/C(=O)C4=C(C=C(C=C4)O)O)CO)O)O)O)(CO)O InChI=1S/C26H30O13/c27-10-19-20(32)21(33)22(39-25-23(34)26(35,11-28)12-36-25)24(38-19)37-15-5-1-13(2-6-15)3-8-17(30)16-7-4-14(29)9-18(16)31/h1-9,19-25,27-29,31-35H,10-12H2/b8-3+/t19-,20-,21+,22-,23+,24-,25+,26-/m1/s1 VMMVZVPAYFZNBM-KVFWHIKKSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Flavonoids (CHEMONTID:0000334) Flavonoid glycosides (CHEMONTID:0001111) Flavonoid O-glycosides (CHEMONTID:0001583) NA (NA) +0406_00010 C21H22O9 14.316 C1=CC(=CC=C1/C=C/C(=O)C2=C(C=C(C=C2)O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O InChI=1S/C21H22O9/c22-10-17-18(26)19(27)20(28)21(30-17)29-13-5-1-11(2-6-13)3-8-15(24)14-7-4-12(23)9-16(14)25/h1-9,17-23,25-28H,10H2/b8-3+/t17-,18-,19+,20-,21-/m1/s1 YNWXJFQOCHMPCK-LXGDFETPSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Flavonoids (CHEMONTID:0000334) Flavonoid glycosides (CHEMONTID:0001111) Flavonoid O-glycosides (CHEMONTID:0001583) NA (NA) +0406_00011 C21H22O9 14.477 C1=CC(=CC=C1/C=C/C(=O)C2=C(C=C(C=C2)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O InChI=1S/C21H22O9/c22-10-17-18(26)19(27)20(28)21(30-17)29-13-6-7-14(16(25)9-13)15(24)8-3-11-1-4-12(23)5-2-11/h1-9,17-23,25-28H,10H2/b8-3+/t17-,18-,19+,20-,21-/m1/s1 XQWFHGOIUZFQPJ-LXGDFETPSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Flavonoids (CHEMONTID:0000334) Flavonoid glycosides (CHEMONTID:0001111) Flavonoid O-glycosides (CHEMONTID:0001583) NA (NA) +0406_00012 C15H12O4 14.559 C1[C@H](OC2=C(C1=O)C=CC(=C2)O)C3=CC=C(C=C3)O InChI=1S/C15H12O4/c16-10-3-1-9(2-4-10)14-8-13(18)12-6-5-11(17)7-15(12)19-14/h1-7,14,16-17H,8H2/t14-/m0/s1 FURUXTVZLHCCNA-AWEZNQCLSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Flavonoids (CHEMONTID:0000334) Flavans (CHEMONTID:0000337) Flavanones (CHEMONTID:0001632) NA (NA) +0406_00013 C16H12O5 15.06 COC1=C(C=C(C=C1)C2=COC3=C(C2=O)C=CC(=C3)O)O InChI=1S/C16H12O5/c1-20-14-5-2-9(6-13(14)18)12-8-21-15-7-10(17)3-4-11(15)16(12)19/h2-8,17-18H,1H3 ZZAJQOPSWWVMBI-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Isoflavonoids (CHEMONTID:0002506) O-methylated isoflavonoids (CHEMONTID:0002586) 4'-O-methylated isoflavonoids (CHEMONTID:0002606) 3'-hydroxy,4'-methoxyisoflavonoids (CHEMONTID:0003651) +0406_00014 C17H14O6 15.078 COC1=CC(=C2C(=C1)OC(=C(C2=O)OC)C3=CC=C(C=C3)O)O InChI=1S/C17H14O6/c1-21-11-7-12(19)14-13(8-11)23-16(17(22-2)15(14)20)9-3-5-10(18)6-4-9/h3-8,18-19H,1-2H3 BJBUTJQYZDYRMJ-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Flavonoids (CHEMONTID:0000334) O-methylated flavonoids (CHEMONTID:0002585) 7-O-methylated flavonoids (CHEMONTID:0002592) NA (NA) +0406_00015 C42H64O16 16.813 C[C@]12CC[C@@H](C([C@@H]1CC[C@@]3([C@@H]2C(=O)C=C4[C@]3(CC[C@@]5([C@H]4C[C@@](C[C@H]5O)(C)CO)C)C)C)(C)C)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)C(=O)O)O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)C(=O)O)O)O)O InChI=1S/C42H64O16/c1-37(2)21-8-11-42(7)32(20(44)14-18-19-15-38(3,17-43)16-22(45)39(19,4)12-13-41(18,42)6)40(21,5)10-9-23(37)55-36-31(27(49)26(48)30(57-36)34(53)54)58-35-28(50)24(46)25(47)29(56-35)33(51)52/h14,19,21-32,35-36,43,45-50H,8-13,15-17H2,1-7H3,(H,51,52)(H,53,54)/t19-,21-,22+,23-,24-,25-,26-,27-,28+,29-,30-,31+,32+,35-,36+,38+,39+,40-,41+,42+/m0/s1 ZFSRTFFNWLQWAO-UEFFDLHQSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Prenol lipids (CHEMONTID:0000259) Terpene glycosides (CHEMONTID:0002049) Triterpene glycosides (CHEMONTID:0001580) Triterpene saponins (CHEMONTID:0002358) +0406_00016 C48H72O21 17.445 C[C@]12CC[C@](C[C@H]1C3=CC(=O)[C@@H]4[C@]5(CC[C@@H](C([C@@H]5CC[C@]4([C@@]3(CC2)C)C)(C)C)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)C(=O)O)O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)C(=O)O)O)O)O)C)(C)C(=O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O InChI=1S/C48H72O21/c1-43(2)23-8-11-48(7)36(21(50)16-19-20-17-45(4,13-12-44(20,3)14-15-47(19,48)6)42(63)69-39-31(57)26(52)25(51)22(18-49)64-39)46(23,5)10-9-24(43)65-41-35(30(56)29(55)34(67-41)38(61)62)68-40-32(58)27(53)28(54)33(66-40)37(59)60/h16,20,22-36,39-41,49,51-58H,8-15,17-18H2,1-7H3,(H,59,60)(H,61,62)/t20-,22+,23-,24-,25+,26-,27-,28-,29-,30-,31+,32+,33-,34-,35+,36+,39-,40-,41+,44+,45-,46-,47+,48+/m0/s1 HJFOOTRGDAPZMV-SMVKYPPISA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Prenol lipids (CHEMONTID:0000259) Terpene glycosides (CHEMONTID:0002049) Triterpene glycosides (CHEMONTID:0001580) Triterpene saponins (CHEMONTID:0002358) +0406_00017 C44H64O19 17.755 CC(=O)O[C@@H]1C[C@](C[C@@H]2[C@]1(CC[C@@]3(C2=CC(=O)[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@@H]([C@]5(C)CO)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)C(=O)O)O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)C(=O)O)O)O)O)C)C)C)C)(C)C(=O)O InChI=1S/C44H64O19/c1-18(46)59-24-16-39(2,38(57)58)15-20-19-14-21(47)33-41(4)10-9-23(42(5,17-45)22(41)8-11-44(33,7)43(19,6)13-12-40(20,24)3)60-37-32(28(51)27(50)31(62-37)35(55)56)63-36-29(52)25(48)26(49)30(61-36)34(53)54/h14,20,22-33,36-37,45,48-52H,8-13,15-17H2,1-7H3,(H,53,54)(H,55,56)(H,57,58)/t20-,22+,23-,24+,25-,26-,27-,28-,29+,30-,31-,32+,33+,36-,37+,39+,40+,41-,42+,43+,44+/m0/s1 OIHAASBKFLBOND-OUMVFDBLSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Prenol lipids (CHEMONTID:0000259) Terpene glycosides (CHEMONTID:0002049) Triterpene glycosides (CHEMONTID:0001580) Triterpene saponins (CHEMONTID:0002358) +0406_00018 C16H12O4 18.996 COC1=CC=C(C=C1)C2=COC3=C(C2=O)C=CC(=C3)O InChI=1S/C16H12O4/c1-19-12-5-2-10(3-6-12)14-9-20-15-8-11(17)4-7-13(15)16(14)18/h2-9,17H,1H3 HKQYGTCOTHHOMP-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Isoflavonoids (CHEMONTID:0002506) O-methylated isoflavonoids (CHEMONTID:0002586) 4'-O-methylated isoflavonoids (CHEMONTID:0002606) 4'-O-methylisoflavones (CHEMONTID:0002687) +0406_00019 C42H60O16 19.784 C[C@]12CC[C@@H](C([C@@H]1CC[C@@]3([C@@H]2C(=O)C=C4[C@]3(CC[C@@]5([C@H]4C[C@@]6(C[C@H]5OC6=O)C)C)C)C)(C)C)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)C(=O)O)O)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)C(=O)O)O)O)O InChI=1S/C42H60O16/c1-37(2)20-8-11-42(7)31(19(43)14-17-18-15-38(3)16-22(55-36(38)53)39(18,4)12-13-41(17,42)6)40(20,5)10-9-21(37)54-35-30(26(47)25(46)29(57-35)33(51)52)58-34-27(48)23(44)24(45)28(56-34)32(49)50/h14,18,20-31,34-35,44-48H,8-13,15-16H2,1-7H3,(H,49,50)(H,51,52)/t18-,20-,21-,22+,23-,24-,25-,26-,27+,28-,29-,30+,31+,34-,35+,38+,39+,40-,41+,42+/m0/s1 ACCYCJOHUMRMMV-NHJGESHHSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Prenol lipids (CHEMONTID:0000259) Terpene glycosides (CHEMONTID:0002049) Triterpene glycosides (CHEMONTID:0001580) Triterpene saponins (CHEMONTID:0002358) +0406_00020 C16H12O6 19.941 COC1=CC(=CC2=C1C=C(C(=O)O2)C3=C(C=C(C=C3)O)O)O InChI=1S/C16H12O6/c1-21-14-5-9(18)6-15-12(14)7-11(16(20)22-15)10-3-2-8(17)4-13(10)19/h2-7,17-19H,1H3 FTOHMMMSWYNATM-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Isoflavonoids (CHEMONTID:0002506) Hydroxyisoflavonoids (CHEMONTID:0004154) NA (NA) NA (NA) +0406_00021 C42H62O17 20.726 C[C@]12CC[C@](C[C@H]1C3=CC(=O)[C@@H]4[C@]5(CC[C@@H]([C@]([C@@H]5CC[C@]4([C@@]3(CC2)C)C)(C)CO)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)C(=O)O)O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)C(=O)O)O)O)O)C)(C)C(=O)O InChI=1S/C42H62O17/c1-37-11-12-38(2,36(54)55)16-19(37)18-15-20(44)31-39(3)9-8-22(40(4,17-43)21(39)7-10-42(31,6)41(18,5)14-13-37)56-35-30(26(48)25(47)29(58-35)33(52)53)59-34-27(49)23(45)24(46)28(57-34)32(50)51/h15,19,21-31,34-35,43,45-49H,7-14,16-17H2,1-6H3,(H,50,51)(H,52,53)(H,54,55)/t19-,21+,22-,23-,24-,25-,26-,27+,28-,29-,30+,31+,34-,35+,37+,38-,39-,40+,41+,42+/m0/s1 WBQVRPYEEYUEBQ-OJVDLISWSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Prenol lipids (CHEMONTID:0000259) Terpene glycosides (CHEMONTID:0002049) Triterpene glycosides (CHEMONTID:0001580) Triterpene saponins (CHEMONTID:0002358) +0406_00022 C15H12O4 20.88 C1=CC(=CC=C1/C=C/C(=O)C2=C(C=C(C=C2)O)O)O InChI=1S/C15H12O4/c16-11-4-1-10(2-5-11)3-8-14(18)13-7-6-12(17)9-15(13)19/h1-9,16-17,19H/b8-3+ DXDRHHKMWQZJHT-FPYGCLRLSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Linear 1,3-diarylpropanoids (CHEMONTID:0003467) Chalcones and dihydrochalcones (CHEMONTID:0001630) 2'-Hydroxychalcones (CHEMONTID:0003472) NA (NA) +0406_00023 C42H62O16 21.93 C[C@]12CC[C@](C[C@H]1C3=CC(=O)[C@@H]4[C@]5(CC[C@@H](C([C@@H]5CC[C@]4([C@@]3(CC2)C)C)(C)C)O[C@@H]6[C@@H]([C@H]([C@@H]([C@H](O6)C(=O)O)O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)C(=O)O)O)O)O)C)(C)C(=O)O InChI=1S/C42H62O16/c1-37(2)21-8-11-42(7)31(20(43)16-18-19-17-39(4,36(53)54)13-12-38(19,3)14-15-41(18,42)6)40(21,5)10-9-22(37)55-35-30(26(47)25(46)29(57-35)33(51)52)58-34-27(48)23(44)24(45)28(56-34)32(49)50/h16,19,21-31,34-35,44-48H,8-15,17H2,1-7H3,(H,49,50)(H,51,52)(H,53,54)/t19-,21-,22-,23-,24-,25-,26-,27+,28-,29-,30+,31+,34-,35-,38+,39-,40-,41+,42+/m0/s1 LPLVUJXQOOQHMX-QWBHMCJMSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Prenol lipids (CHEMONTID:0000259) Terpene glycosides (CHEMONTID:0002049) Triterpene glycosides (CHEMONTID:0001580) Triterpene saponins (CHEMONTID:0002358) +0406_00024 C42H62O16 22.349 CC12CCC(CC1=C3C=CC4C5(CCC(C(C5CCC4(C3(CC2)C)C)(C)CO)OC6C(C(C(C(O6)C(=O)O)O)O)OC7C(C(C(C(O7)C(=O)O)O)O)O)C)(C)C(=O)O InChI=1S/C42H62O16/c1-37-13-14-38(2,36(53)54)17-20(37)19-7-8-22-39(3)11-10-23(40(4,18-43)21(39)9-12-42(22,6)41(19,5)16-15-37)55-35-31(27(47)26(46)30(57-35)33(51)52)58-34-28(48)24(44)25(45)29(56-34)32(49)50/h7-8,21-31,34-35,43-48H,9-18H2,1-6H3,(H,49,50)(H,51,52)(H,53,54) IPBGQSWRSQPGCF-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Prenol lipids (CHEMONTID:0000259) Terpene glycosides (CHEMONTID:0002049) Triterpene glycosides (CHEMONTID:0001580) Triterpene saponins (CHEMONTID:0002358) +0406_00025 C42H62O16 22.479 C[C@]12CC[C@](C[C@@H]1C3=CC(=O)[C@@H]4[C@]5(CC[C@@H](C([C@@H]5CC[C@]4([C@@]3(CC2)C)C)(C)C)O[C@@H]6[C@@H]([C@H]([C@@H]([C@H](O6)C(=O)O)O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)C(=O)O)O)O)O)C)(C)C(=O)O InChI=1S/C42H62O16/c1-37(2)21-8-11-42(7)31(20(43)16-18-19-17-39(4,36(53)54)13-12-38(19,3)14-15-41(18,42)6)40(21,5)10-9-22(37)55-35-30(26(47)25(46)29(57-35)33(51)52)58-34-27(48)23(44)24(45)28(56-34)32(49)50/h16,19,21-31,34-35,44-48H,8-15,17H2,1-7H3,(H,49,50)(H,51,52)(H,53,54)/t19-,21+,22+,23+,24+,25+,26+,27-,28+,29+,30-,31-,34+,35+,38-,39+,40+,41-,42-/m1/s1 LPLVUJXQOOQHMX-IOHDZAKGSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Prenol lipids (CHEMONTID:0000259) Terpene glycosides (CHEMONTID:0002049) Triterpene glycosides (CHEMONTID:0001580) Triterpene saponins (CHEMONTID:0002358) +0406_00026 C22H22O6 24.094 CC(=CCC1=C(C=C(C(=C1OC)C2=COC3=C(C2=O)C=CC(=C3)O)O)OC)C InChI=1S/C22H22O6/c1-12(2)5-7-15-18(26-3)10-17(24)20(22(15)27-4)16-11-28-19-9-13(23)6-8-14(19)21(16)25/h5-6,8-11,23-24H,7H2,1-4H3 GGWMNTNDTRKETA-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Isoflavonoids (CHEMONTID:0002506) O-methylated isoflavonoids (CHEMONTID:0002586) 4'-O-methylated isoflavonoids (CHEMONTID:0002606) 4'-O-methylisoflavones (CHEMONTID:0002687) +0406_00027 C21H22O5 24.774 CC(=CCC1=C(C=CC(=C1)C2=C(C3=CC(=C(C=C3O2)OC)OC)O)O)C InChI=1S/C21H22O5/c1-12(2)5-6-13-9-14(7-8-16(13)22)21-20(23)15-10-18(24-3)19(25-4)11-17(15)26-21/h5,7-11,22-23H,6H2,1-4H3 KRWXHCWICDLYOY-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) 2-arylbenzofuran flavonoids (CHEMONTID:0003405) NA (NA) NA (NA) NA (NA) +0406_00028 C20H18O6 24.946 CC(=CCC1=C(C(=CC(=C1)C2=CC(=O)C3=C(C=C(C=C3O2)O)O)O)O)C InChI=1S/C20H18O6/c1-10(2)3-4-11-5-12(6-16(24)20(11)25)17-9-15(23)19-14(22)7-13(21)8-18(19)26-17/h3,5-9,21-22,24-25H,4H2,1-2H3 CQVDOHIEYGNTQX-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Flavonoids (CHEMONTID:0000334) Flavones (CHEMONTID:0001615) 3'-prenylated flavones (CHEMONTID:0003502) NA (NA) +0406_00029 C20H18O6 26.075 CC(=CCC1=C(C=CC(=C1)C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O)O)C InChI=1S/C20H18O6/c1-10(2)3-4-11-7-12(5-6-14(11)22)20-19(25)18(24)17-15(23)8-13(21)9-16(17)26-20/h3,5-9,21-23,25H,4H2,1-2H3 PGCKDCPTJAQQSQ-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Flavonoids (CHEMONTID:0000334) Flavones (CHEMONTID:0001615) 3'-prenylated flavones (CHEMONTID:0003502) NA (NA) +0406_00030 C21H22O4 26.299 CC(C)(C=C)C1=C(C=C(C(=C1)/C=C/C(=O)C2=CC=C(C=C2)O)OC)O InChI=1S/C21H22O4/c1-5-21(2,3)17-12-15(20(25-4)13-19(17)24)8-11-18(23)14-6-9-16(22)10-7-14/h5-13,22,24H,1H2,2-4H3/b11-8+ KAZSKMJFUPEHHW-DHZHZOJOSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Linear 1,3-diarylpropanoids (CHEMONTID:0003467) Chalcones and dihydrochalcones (CHEMONTID:0001630) Retrochalcones (CHEMONTID:0003474) NA (NA) +0406_00031 C20H16O6 26.901 CC1(C=CC2=C(O1)C=CC(=C2O)C3=COC4=CC(=CC(=C4C3=O)O)O)C InChI=1S/C20H16O6/c1-20(2)6-5-12-15(26-20)4-3-11(18(12)23)13-9-25-16-8-10(21)7-14(22)17(16)19(13)24/h3-9,21-23H,1-2H3 KIZPADOTOCPASX-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Isoflavonoids (CHEMONTID:0002506) Pyranoisoflavonoids (CHEMONTID:0003530) NA (NA) NA (NA) +0406_00032 C21H18O6 27.211 CC(=CCC1=C(C2=C(C=C1O)OC(=O)C3=C2OC4=C3C=CC(=C4)O)OC)C InChI=1S/C21H18O6/c1-10(2)4-6-12-14(23)9-16-18(19(12)25-3)20-17(21(24)27-16)13-7-5-11(22)8-15(13)26-20/h4-5,7-9,22-23H,6H2,1-3H3 LWESBHWAOZORCQ-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Isoflavonoids (CHEMONTID:0002506) Coumestans (CHEMONTID:0000354) NA (NA) NA (NA) +0406_00033 C20H18O6 28.082 CC(=CCC1=C(C2=C(C=C1O)OC(=C(C2=O)O)C3=CC=C(C=C3)O)O)C InChI=1S/C20H18O6/c1-10(2)3-8-13-14(22)9-15-16(17(13)23)18(24)19(25)20(26-15)11-4-6-12(21)7-5-11/h3-7,9,21-23,25H,8H2,1-2H3 TVMHBSODLWMMMV-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Flavonoids (CHEMONTID:0000334) Flavones (CHEMONTID:0001615) 6-prenylated flavones (CHEMONTID:0003503) NA (NA) +0406_00034 C26H32O5 28.677 CC(=CCC1=C(C=CC(=C1O)[C@H]2CC3=C(C=C(C(=C3OC)CC=C(C)C)O)OC2)O)C InChI=1S/C26H32O5/c1-15(2)6-8-19-22(27)11-10-18(25(19)29)17-12-21-24(31-14-17)13-23(28)20(26(21)30-5)9-7-16(3)4/h6-7,10-11,13,17,27-29H,8-9,12,14H2,1-5H3/t17-/m0/s1 GBRZTUJCDFSIHM-KRWDZBQOSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Isoflavonoids (CHEMONTID:0002506) O-methylated isoflavonoids (CHEMONTID:0002586) 5-O-methylated isoflavonoids (CHEMONTID:0002600) NA (NA) +0406_00035 C30H46O4 29.23 CC1(C2CCC3(C(C2(CCC1O)C)C(=O)C=C4C3(CCC5(C4CC(CC5)(C)C(=O)O)C)C)C)C InChI=1S/C30H46O4/c1-25(2)21-8-11-30(7)23(28(21,5)10-9-22(25)32)20(31)16-18-19-17-27(4,24(33)34)13-12-26(19,3)14-15-29(18,30)6/h16,19,21-23,32H,8-15,17H2,1-7H3,(H,33,34) MPDGHEJMBKOTSU-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Prenol lipids (CHEMONTID:0000259) Triterpenoids (CHEMONTID:0001553) NA (NA) NA (NA) diff --git a/processed_data/0406/0406_validation_qspr_outliers.tsv b/processed_data/0406/0406_validation_qspr_outliers.tsv new file mode 100644 index 000000000..d095c0f6f --- /dev/null +++ b/processed_data/0406/0406_validation_qspr_outliers.tsv @@ -0,0 +1,2 @@ +id error +0406_00001 11.917650864608541 diff --git a/processed_data/0407/0407_descriptors_canonical_success.tsv b/processed_data/0407/0407_descriptors_canonical_success.tsv new file mode 100644 index 000000000..8fbc96567 --- /dev/null +++ b/processed_data/0407/0407_descriptors_canonical_success.tsv @@ -0,0 +1,71 @@ +id Wlambda1.unity Wlambda2.unity Wlambda3.unity Wnu1.unity Wnu2.unity Wgamma1.unity Wgamma2.unity Wgamma3.unity Weta1.unity Weta2.unity Weta3.unity WT.unity WA.unity WV.unity WK.unity WG.unity WD.unity BCUTw.1l BCUTw.1h BCUTc.1l BCUTc.1h BCUTp.1l BCUTp.1h Fsp3 XLogP MW LipinskiFailures nRotB MLogP nAtomP nAtomLC nB nBase nAtom nAromBond naAromAtom ALogP ALogp2 AMR nAcid nSmallRings nAromRings nRingBlocks nAromBlocks nRings3 nRings4 nRings5 nRings6 nRings7 nRings8 nRings9 tpsaEfficiency Zagreb WPATH WPOL WTPT.1 WTPT.2 WTPT.3 WTPT.4 WTPT.5 VAdjMat VABC TopoPSA topoShape geomShape PetitjeanNumber MDEC.11 MDEC.12 MDEC.13 MDEC.14 MDEC.22 MDEC.23 MDEC.24 MDEC.33 MDEC.34 MDEC.44 MDEO.11 MDEO.12 MDEO.22 MDEN.11 MDEN.12 MDEN.13 MDEN.22 MDEN.23 MDEN.33 khs.sLi khs.ssBe khs.ssssBe khs.ssBH khs.sssB khs.ssssB khs.sCH3 khs.dCH2 khs.ssCH2 khs.tCH khs.dsCH khs.aaCH khs.sssCH khs.ddC khs.tsC khs.dssC khs.aasC khs.aaaC khs.ssssC khs.sNH3 khs.sNH2 khs.ssNH2 khs.dNH khs.ssNH khs.aaNH khs.tN khs.sssNH khs.dsN khs.aaN khs.sssN khs.ddsN khs.aasN khs.ssssN khs.sOH khs.dO khs.ssO khs.aaO khs.sF khs.sSiH3 khs.ssSiH2 khs.sssSiH khs.ssssSi khs.sPH2 khs.ssPH khs.sssP khs.dsssP khs.sssssP khs.sSH khs.dS khs.ssS khs.aaS khs.dssS khs.ddssS khs.sCl khs.sGeH3 khs.ssGeH2 khs.sssGeH khs.ssssGe khs.sAsH2 khs.ssAsH khs.sssAs khs.sssdAs khs.sssssAs khs.sSeH khs.dSe khs.ssSe khs.aaSe khs.dssSe khs.ddssSe khs.sBr khs.sSnH3 khs.ssSnH2 khs.sssSnH khs.ssssSn khs.sI khs.sPbH3 khs.ssPbH2 khs.sssPbH khs.ssssPb Kier1 Kier2 Kier3 HybRatio fragC FMF ECCEN SP.0 SP.1 SP.2 SP.3 SP.4 SP.5 SP.6 SP.7 VP.0 VP.1 VP.2 VP.3 VP.4 VP.5 VP.6 VP.7 SPC.4 SPC.5 SPC.6 VPC.4 VPC.5 VPC.6 SC.3 SC.4 SC.5 SC.6 VC.3 VC.4 VC.5 VC.6 SCH.3 SCH.4 SCH.5 SCH.6 SCH.7 VCH.3 VCH.4 VCH.5 VCH.6 VCH.7 C1SP1 C2SP1 C1SP2 C2SP2 C3SP2 C1SP3 C2SP3 C3SP3 C4SP3 ATSp1 ATSp2 ATSp3 ATSp4 ATSp5 ATSm1 ATSm2 ATSm3 ATSm4 ATSm5 ATSc1 ATSc2 ATSc3 ATSc4 ATSc5 nHBDon nHBAcc PPSA.1 PPSA.2 PPSA.3 PNSA.1 PNSA.2 PNSA.3 DPSA.1 DPSA.2 DPSA.3 FPSA.1 FPSA.2 FPSA.3 FNSA.1 FNSA.2 FNSA.3 WPSA.1 WPSA.2 WPSA.3 WNSA.1 WNSA.2 WNSA.3 RPCG RNCG RPCS RNCS THSA TPSA RHSA RPSA bpol apol MOMI.X MOMI.Y MOMI.Z MOMI.XY MOMI.XZ MOMI.YZ MOMI.R LOBMAX LOBMIN GRAV.1 GRAV.2 GRAV.3 GRAVH.1 GRAVH.2 GRAVH.3 GRAV.4 GRAV.5 GRAV.6 +0407_00001 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0.5238429641425575 0 0 0 0.05442442574366238 0.10533693256110654 0 0 0 13 2 0 0 0 0 1551.6662457608963 1870.7150291105777 2749.08290518691 3027.433526394709 2641.3974596804483 31.19575228432757 30.6530117484582 45.97765558838614 57.071807661947624 55.28865375589695 0.8239501313630326 -0.26011264994145755 -0.21763085817520905 -0.059144476169102 0.207939809262903 4 8 22.010898000000005 45.67110199999998 diff --git a/processed_data/0407/0407_fingerprints_ecfp6_canonical_success.tsv b/processed_data/0407/0407_fingerprints_ecfp6_canonical_success.tsv new file mode 100644 index 000000000..500ae39a7 --- /dev/null +++ b/processed_data/0407/0407_fingerprints_ecfp6_canonical_success.tsv @@ -0,0 +1,71 @@ +id bits.on +0407_00001 20,93,94,107,118,141,153,207,231,250,259,261,341,441,481,490,508,626,635,642,657,659,679,698,704,727,756,778,833,915 +0407_00002 15,20,32,79,89,94,139,233,237,474,508,590,614,626,662,677,727,772 +0407_00003 20,94,107,141,199,207,241,406,481,508,544,626,727,750,802,948 +0407_00004 14,20,94,107,118,128,141,145,153,157,186,207,226,231,250,257,270,284,285,366,387,403,427,480,481,508,516,530,566,626,627,635,673,690,692,727,739,757,871,917,927,984,997,1006 +0407_00005 98,134,188,206,223,240,245,249,317,405,422,479,506,508,517,532,580,582,654,662,727,778,787,884,950,968,981,984,1012 +0407_00006 20,52,72,94,107,118,134,141,153,182,207,270,281,424,481,508,550,558,620,626,635,640,676,697,727,733,819,947,968,970,989 +0407_00007 20,39,49,94,107,118,141,153,207,297,481,508,527,626,635,727,802,852,948,949 +0407_00008 20,52,62,72,94,96,107,118,134,141,145,153,182,207,230,270,421,424,481,487,508,550,558,588,626,635,727,864,968,989 +0407_00009 1,4,15,17,40,73,85,89,134,164,182,222,328,337,353,387,415,423,444,446,461,511,515,534,540,552,592,606,626,640,648,676,750,752,759,783,831,836,841,850,936,947,968,999,1019 +0407_00010 20,94,134,169,211,328,353,396,456,458,508,515,592,626,640,648,660,727,752,897,930,968 +0407_00011 20,94,144,145,153,198,207,270,313,326,353,360,390,434,480,493,503,508,516,529,530,535,541,554,626,669,681,727,752,766,857,886,917,948,977 +0407_00012 20,21,60,94,107,134,139,141,147,148,171,207,226,264,304,347,353,369,371,381,382,390,430,476,497,508,515,531,542,550,551,598,626,640,712,717,727,735,737,747,825,850,872,910,936,968,976 +0407_00013 4,5,15,17,24,26,32,40,42,54,73,78,85,89,106,129,134,168,182,222,226,264,311,330,339,353,369,381,423,444,446,461,467,476,503,507,515,534,540,550,552,570,586,623,626,640,676,678,701,719,728,732,750,759,783,787,825,831,836,837,876,888,936,941,947,968,980,983,998,1005,1015,1022 +0407_00014 20,52,64,94,96,107,118,134,141,153,182,207,272,372,383,389,407,479,481,487,503,508,550,603,626,635,654,662,714,727,762,778,786,797,812,849,893,896,921,951,968,989 +0407_00015 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4,5,15,17,24,26,32,40,42,54,73,78,85,89,106,129,134,168,182,222,226,264,311,330,339,353,369,381,423,444,446,461,467,476,503,507,515,534,540,550,552,570,586,623,626,640,676,678,701,719,728,732,750,759,783,787,825,831,836,837,876,888,936,941,947,968,980,983,998,1005,1015,1022 +0407_00019 1,4,15,17,40,73,85,89,134,164,182,222,328,337,353,387,415,423,444,446,461,511,515,534,540,552,592,606,626,640,648,676,750,752,759,783,831,836,841,850,936,947,968,999,1019 +0407_00020 1,15,17,40,73,85,89,92,129,134,164,182,222,226,337,339,353,369,381,415,423,444,446,461,476,503,511,515,534,540,550,552,606,626,640,676,750,759,783,831,836,837,936,947,968,998,999,1019,1022 +0407_00021 20,60,72,94,107,134,139,141,148,171,207,261,264,304,347,382,390,497,508,531,542,550,551,620,626,640,676,712,717,727,733,737,741,747,763,825,850,855,872,910,936,947,968,976 +0407_00022 25,76,96,134,146,153,175,220,236,272,326,381,408,476,487,503,506,508,542,550,563,569,609,626,654,662,666,689,713,714,723,741,786,797,822,968,1008,1010 +0407_00023 4,5,15,17,24,26,32,40,42,54,73,78,85,89,106,129,134,168,182,222,226,264,311,330,339,353,369,381,423,444,446,461,467,476,503,507,515,534,540,550,552,570,586,623,626,640,676,678,701,719,728,732,750,759,783,787,825,831,836,837,876,888,936,941,947,968,980,983,998,1005,1015,1022 +0407_00024 4,20,60,94,95,107,134,139,141,147,148,171,201,207,226,264,304,347,353,362,382,390,497,508,515,531,542,549,550,551,626,640,666,705,712,717,727,735,737,747,778,825,850,858,872,910,931,936,948,968,976,990,999 +0407_00025 17,72,73,83,89,126,134,139,142,153,170,220,231,239,265,277,311,326,327,328,330,335,336,342,346,347,353,369,400,435,438,440,461,473,476,512,515,521,553,562,592,597,616,622,626,640,648,656,660,661,676,677,682,705,719,724,752,787,790,791,794,905,936,947,961,968,970,974,983 +0407_00026 20,21,94,134,141,148,177,188,226,268,304,353,369,371,381,430,469,476,508,510,515,550,551,598,626,640,712,727,735,825,850,968 +0407_00027 1,15,17,40,73,85,89,92,129,134,164,182,222,226,337,339,353,369,381,415,423,444,446,461,476,503,511,515,534,540,550,552,606,626,640,676,750,759,783,831,836,837,936,947,968,998,999,1019,1022 +0407_00028 4,17,20,72,73,83,89,126,134,139,142,153,170,220,231,239,265,277,311,326,327,328,330,335,336,342,346,347,353,358,369,387,400,435,438,440,461,473,512,515,521,529,549,553,562,597,616,622,626,629,640,656,660,661,676,677,682,705,707,719,724,752,778,787,790,791,856,877,905,936,947,948,961,968,970,974,983 +0407_00029 20,23,134,151,153,211,219,298,328,347,353,396,442,505,508,515,544,592,626,640,648,663,727,736,752,878,897,948,968,994,1011 +0407_00030 15,17,20,23,25,35,40,73,89,112,120,129,134,151,182,211,212,226,317,328,335,337,347,353,369,381,396,415,444,461,476,503,508,511,515,534,540,550,552,576,592,602,606,626,640,648,664,676,727,750,752,753,759,762,783,831,833,836,837,894,897,928,947,968,998,1011,1019,1022 +0407_00031 4,17,43,72,73,83,89,126,134,139,142,153,170,201,220,226,237,239,265,277,311,326,327,330,335,336,342,346,347,353,369,400,435,438,440,461,473,512,515,521,549,550,553,562,597,616,622,626,640,660,662,665,666,676,677,682,705,707,719,724,778,787,790,791,858,861,905,936,947,948,961,968,974,979,983 +0407_00032 105,119,131,134,153,166,184,207,211,220,221,240,245,253,262,310,326,367,390,394,399,400,403,405,411,423,467,489,495,506,508,515,524,525,532,538,576,582,585,596,607,615,616,626,647,658,662,668,697,704,710,746,841,874,892,919,928,934,948,968,1006,1018,1024 +0407_00033 4,17,20,72,73,83,89,126,133,134,139,142,153,170,220,223,239,265,277,284,311,326,327,328,330,335,336,342,346,347,353,369,400,435,438,440,461,473,512,515,521,549,553,562,597,616,622,626,640,656,660,661,676,677,682,705,707,719,724,769,778,787,790,791,856,905,936,947,948,961,968,974,983 +0407_00034 15,17,20,23,25,35,40,73,89,112,120,134,151,182,211,212,317,328,335,337,347,353,387,396,397,415,444,461,508,511,515,534,540,552,576,592,606,626,640,648,664,676,681,727,750,752,759,762,783,831,833,836,841,850,894,897,928,947,968,1011,1019 +0407_00035 20,35,64,94,96,107,134,153,155,196,205,207,272,372,383,389,390,407,479,487,503,508,531,550,582,603,626,654,662,714,727,762,778,786,797,812,893,896,968,985,989 +0407_00036 17,26,72,73,89,122,134,153,160,170,212,220,260,295,299,304,311,326,327,330,346,347,369,405,435,461,473,486,515,550,562,597,602,620,626,628,640,660,676,712,719,724,733,741,763,787,791,792,804,813,825,850,870,882,907,936,947,968,974,1005 +0407_00037 8,15,16,17,20,21,89,94,134,170,195,220,245,263,328,330,335,347,350,353,363,419,425,435,438,461,473,500,508,515,529,538,562,592,619,626,635,640,648,661,676,677,683,713,719,724,727,748,750,752,753,759,790,794,798,807,827,872,918,935,936,947,968,970,974,995,996,1006 +0407_00038 1,17,20,39,72,83,89,126,134,139,142,153,170,220,231,239,265,277,328,335,336,342,347,353,369,399,400,435,438,440,461,473,476,508,512,515,521,544,552,553,555,562,592,616,622,626,640,648,656,660,661,676,677,682,683,705,719,724,727,750,752,762,785,787,790,791,794,886,905,936,947,948,951,961,968,970,974,983,989 +0407_00039 15,16,17,21,73,89,118,134,153,170,195,220,245,263,311,326,327,328,330,335,346,347,350,353,369,419,435,438,461,473,500,508,515,529,538,562,592,597,619,626,640,648,660,661,676,683,719,724,748,750,752,753,759,787,791,794,798,807,827,872,918,935,936,947,968,970,974,996,1006 +0407_00040 4,5,10,21,73,79,89,90,118,119,125,133,134,153,170,178,186,195,204,220,222,223,263,267,284,311,326,327,328,329,330,335,346,347,369,435,452,461,473,485,513,515,529,549,561,562,567,597,626,640,642,651,660,680,681,705,707,717,719,724,728,733,748,778,787,791,798,807,817,842,856,903,907,914,936,948,968,974,981,984,996,1005,1008 +0407_00041 1,17,20,39,43,72,83,89,126,134,139,142,153,170,220,226,237,239,265,277,335,336,342,347,353,361,369,381,399,400,435,438,440,461,473,476,507,508,512,515,521,544,550,552,553,555,562,616,622,626,640,660,665,676,677,682,683,705,719,724,727,750,762,775,785,787,790,791,886,905,936,947,948,951,961,968,970,974,983,989 +0407_00042 1,4,17,20,39,72,83,89,126,134,139,142,153,170,220,231,239,265,277,328,335,336,342,347,353,358,369,387,399,400,435,438,440,461,473,508,512,515,521,529,544,549,552,553,555,562,616,622,626,629,640,656,660,661,676,677,682,683,705,707,719,724,727,750,752,762,778,785,787,790,791,856,877,886,905,936,947,948,951,961,968,970,974,983,989 +0407_00043 15,17,57,73,89,107,129,134,139,192,245,308,321,334,353,389,399,461,493,508,515,529,534,550,573,596,601,604,620,626,640,661,670,676,683,733,735,750,759,783,827,831,849,936,947,950,968 +0407_00044 4,21,26,63,73,76,89,94,101,105,118,119,133,134,153,170,178,179,186,194,195,220,223,241,245,267,270,284,311,326,327,328,330,335,346,347,369,435,461,473,491,508,513,515,517,549,562,597,626,640,660,679,681,705,707,719,724,748,749,778,787,791,798,807,817,823,828,850,852,856,900,934,936,946,948,959,968,974,981,984,996 +0407_00045 8,15,17,20,57,73,80,89,94,107,129,134,170,192,220,226,245,321,334,347,353,355,363,425,435,461,473,486,493,508,515,529,534,550,562,568,573,596,601,602,604,626,635,640,661,670,676,677,683,705,713,719,720,724,727,735,750,759,783,790,831,837,849,858,872,905,936,947,950,968,974,995,998,1006 +0407_00046 15,16,17,21,73,89,118,134,153,170,195,220,226,245,269,311,326,327,330,335,346,347,350,353,361,369,381,419,435,438,461,473,476,500,508,515,529,550,562,588,591,597,626,640,648,660,661,676,683,719,724,748,750,753,759,787,791,798,811,827,872,918,935,936,947,968,970,974,996,1006 +0407_00047 15,16,17,21,73,89,118,134,153,170,195,220,226,245,269,311,326,327,330,335,346,347,350,353,361,369,381,419,435,438,461,473,476,500,508,515,529,550,562,588,591,597,626,640,648,660,661,676,683,719,724,748,750,753,759,787,791,798,811,827,872,918,935,936,947,968,970,974,996,1006 +0407_00048 1,4,17,20,39,43,72,83,89,126,134,139,142,153,170,201,220,226,237,239,265,277,335,336,342,347,353,369,399,400,435,438,440,461,473,508,512,515,521,544,549,550,552,553,555,562,616,622,626,640,660,662,665,666,676,677,682,683,705,707,719,724,727,750,762,778,785,787,790,791,858,861,886,905,936,947,948,951,961,968,974,979,983,989 +0407_00049 1,4,17,20,39,72,83,89,126,133,134,139,142,153,170,220,223,239,265,277,284,328,335,336,342,347,353,369,399,400,435,438,440,461,473,508,512,515,521,544,549,552,553,555,562,616,622,626,640,656,660,661,676,677,682,683,705,707,719,724,727,750,762,769,778,785,787,790,791,856,886,905,936,947,948,951,961,968,974,983,989 +0407_00050 17,26,72,73,89,122,134,153,160,170,212,220,260,295,299,304,311,326,327,330,346,347,369,405,435,461,473,486,515,550,562,597,602,620,626,628,640,660,676,712,719,724,733,741,763,787,791,792,804,813,825,850,870,882,907,936,947,968,974,1005 +0407_00051 4,15,16,17,21,73,89,118,134,153,170,195,220,245,263,311,326,327,328,330,335,346,347,350,353,358,369,387,418,419,435,438,461,473,500,508,515,529,538,549,562,597,626,629,640,648,660,661,676,683,705,707,719,724,748,750,752,753,759,778,787,791,798,807,827,856,872,877,918,935,936,947,948,968,970,974,984,996,1006 +0407_00052 42,134,163,173,177,188,245,328,353,361,461,505,508,515,563,575,577,626,638,640,651,654,656,683,747,748,752,769,774,858,968 +0407_00053 7,17,20,27,39,72,83,89,126,134,139,141,142,153,170,220,231,239,261,265,277,293,304,328,335,336,342,347,353,369,399,400,435,438,440,461,473,476,479,508,512,515,521,544,550,551,553,555,562,592,616,620,622,626,640,648,656,660,661,676,677,682,683,705,712,717,719,724,726,727,733,737,741,752,763,785,787,790,791,794,825,850,855,857,905,936,947,951,961,968,970,974,983 +0407_00054 15,16,17,26,93,134,245,263,326,328,335,353,379,438,461,500,508,515,529,592,602,626,640,648,661,676,683,722,748,750,752,759,794,797,798,807,827,835,918,922,935,947,968,970,1006,1007 +0407_00055 8,15,16,17,20,21,89,94,134,170,195,219,220,245,330,335,347,350,353,363,395,419,425,435,438,461,473,499,500,508,515,529,550,562,620,626,635,640,648,661,676,677,683,713,719,724,727,733,748,750,753,759,780,790,798,827,872,918,935,936,947,968,974,995,996,1006 +0407_00056 4,7,17,20,27,39,72,83,89,126,134,139,141,142,153,170,220,231,239,261,265,277,293,304,328,335,336,342,347,353,358,369,387,399,400,435,438,440,461,473,479,508,512,515,521,529,544,549,550,551,553,555,562,616,620,622,626,629,640,656,660,661,676,677,682,683,705,707,712,717,719,724,726,727,733,737,741,752,763,778,785,787,790,791,825,850,855,856,857,877,905,936,947,948,951,961,968,970,974,983 +0407_00057 15,16,17,21,73,89,118,134,153,170,195,219,220,245,311,326,327,330,335,346,347,350,353,369,395,419,435,438,461,473,499,500,508,515,529,550,562,597,620,626,640,648,660,661,676,683,719,724,733,748,750,753,759,780,787,791,798,827,872,918,935,936,947,968,974,996,1006 +0407_00058 20,32,39,72,75,76,89,128,134,136,141,153,162,168,170,173,183,186,189,195,220,223,226,232,245,246,247,261,269,270,285,304,335,345,347,353,361,364,369,381,399,435,443,461,473,476,497,508,513,515,544,547,550,551,555,562,589,594,612,620,626,640,643,647,660,676,683,696,712,719,724,733,741,742,748,753,763,785,787,791,798,810,811,817,825,850,876,882,919,934,936,947,951,968,970,974,985,1020 +0407_00059 4,15,16,17,21,73,89,118,134,153,170,195,201,220,226,245,269,272,311,326,327,330,335,346,347,350,353,369,385,419,435,438,461,473,500,508,515,529,549,550,562,591,597,626,640,648,660,661,662,666,676,683,705,707,719,724,748,750,753,759,778,787,791,798,811,827,858,872,918,935,936,947,948,968,974,979,996,1006 +0407_00060 4,7,17,20,27,39,72,83,89,126,133,134,139,141,142,153,170,220,223,239,261,265,277,284,293,304,328,335,336,342,347,353,369,399,400,435,438,440,461,473,479,508,512,515,521,544,549,550,551,553,555,562,616,620,622,626,640,656,660,661,676,677,682,683,705,707,712,717,719,724,726,727,733,737,741,763,769,778,785,787,790,791,825,850,855,856,857,905,936,947,948,951,961,968,974,983 +0407_00061 4,15,16,17,21,73,89,118,133,134,153,170,178,195,220,223,245,284,311,326,327,328,330,335,346,347,350,353,369,419,435,438,461,473,500,508,515,529,538,549,562,597,626,640,648,660,661,676,683,705,707,719,724,748,750,753,759,778,787,791,798,807,827,856,872,918,935,936,947,948,968,974,984,996,1006 +0407_00062 4,7,17,20,27,39,43,72,83,89,126,134,139,141,142,153,170,201,220,226,237,239,261,265,277,293,304,335,336,342,347,353,369,399,400,435,438,440,461,473,479,508,512,515,521,544,549,550,551,553,555,562,616,620,622,626,640,660,662,665,666,676,677,682,683,705,707,712,717,719,724,726,727,733,737,741,763,778,785,787,790,791,825,850,855,857,858,861,905,936,947,948,951,961,968,974,979,983 +0407_00063 17,26,72,122,134,160,212,226,304,405,515,550,620,626,640,676,698,712,733,741,763,787,825,850,907,946,947,968 +0407_00064 15,20,26,50,56,92,94,134,148,183,220,227,237,245,264,267,315,375,462,469,486,499,502,508,513,551,626,665,704,708,722,727,762,772,850,855,865,904,926,934,946,948,968,973,983 +0407_00065 7,20,21,134,141,147,148,153,226,293,304,347,353,369,371,381,430,476,489,505,508,515,526,544,550,551,598,626,640,663,712,717,727,735,737,825,850,872,948,968,994 +0407_00066 15,16,17,26,93,134,195,226,245,269,326,335,353,361,369,379,381,438,461,476,500,508,515,527,529,550,626,640,661,676,683,748,750,753,759,797,798,811,827,835,918,922,935,936,947,968,970,1006,1007 +0407_00067 4,15,16,17,26,93,134,245,263,283,326,328,335,347,353,358,379,387,438,461,500,508,515,529,549,602,626,629,640,661,676,683,705,707,748,750,752,759,778,797,798,807,827,835,856,877,918,922,935,947,948,968,970,984,1006,1007 +0407_00068 15,16,17,26,93,98,134,245,326,335,350,353,379,438,459,461,499,500,508,515,529,550,620,626,640,661,676,683,733,748,750,759,780,797,798,827,835,918,922,935,936,947,968,1006,1007 +0407_00069 4,15,16,17,26,93,134,201,226,245,269,272,316,326,335,347,353,379,438,461,500,508,515,527,529,549,550,626,640,661,662,666,676,683,705,707,748,750,759,778,797,798,811,827,835,858,918,922,935,936,947,948,968,979,1006,1007 +0407_00070 4,11,15,16,17,26,93,133,134,223,245,284,326,328,335,347,353,379,438,461,500,508,515,529,549,602,626,640,661,676,683,705,707,748,750,759,778,797,798,807,827,835,856,918,922,935,947,948,968,984,1006,1007 diff --git a/processed_data/0407/0407_fingerprints_ecfp6_isomeric_success.tsv b/processed_data/0407/0407_fingerprints_ecfp6_isomeric_success.tsv new file mode 100644 index 000000000..f331f885c --- /dev/null +++ b/processed_data/0407/0407_fingerprints_ecfp6_isomeric_success.tsv @@ -0,0 +1,71 @@ +id bits.on +0407_00001 20,93,94,107,118,141,153,207,231,250,259,261,341,441,481,490,508,626,635,642,657,659,679,698,704,727,756,778,833,915 +0407_00002 15,20,32,79,89,94,139,233,237,474,508,590,614,626,662,677,727,772 +0407_00003 20,94,107,141,199,207,241,406,481,508,544,626,727,750,802,948 +0407_00004 20,56,94,105,107,128,129,141,153,186,207,217,231,257,270,357,365,366,387,480,481,508,516,530,583,626,674,692,706,727,739,757,776,789,812,829,834,871,917,927,947,952,1006 +0407_00005 98,134,188,206,223,240,245,249,317,405,422,479,506,508,517,532,580,582,654,662,727,778,787,884,950,968,981,984,1012 +0407_00006 20,52,72,94,107,118,134,141,153,182,207,270,281,424,481,508,550,558,620,626,635,640,676,697,727,733,819,947,968,970,989 +0407_00007 20,39,49,94,107,118,141,153,207,297,481,508,527,626,635,727,802,852,948,949 +0407_00008 20,52,62,72,94,96,107,118,134,141,145,153,182,207,230,270,421,424,481,487,508,550,558,588,626,635,727,864,968,989 +0407_00009 3,15,17,40,73,89,134,182,214,231,288,328,337,353,371,387,394,413,415,444,461,511,515,534,540,552,564,569,588,592,606,626,640,648,676,750,752,759,888,904,936,941,947,968,1019 +0407_00010 20,94,134,169,211,328,353,396,456,458,508,515,592,626,640,648,660,727,752,897,930,968 +0407_00011 20,94,144,145,153,198,207,270,313,326,353,360,390,434,480,493,503,508,516,529,530,535,541,554,626,669,681,727,752,766,857,886,917,948,977 +0407_00012 11,20,21,94,107,134,139,141,147,148,207,226,262,304,327,329,341,347,353,369,371,373,381,390,430,476,497,508,515,550,551,598,626,640,712,717,727,735,737,790,825,832,850,869,968,976,978 +0407_00013 5,15,17,24,40,42,54,73,86,89,106,110,129,134,168,182,226,228,231,263,353,369,371,381,394,413,444,461,476,494,503,507,515,519,534,540,544,550,552,570,580,586,588,594,623,626,640,676,701,715,719,728,732,750,759,787,823,828,841,888,894,904,905,936,941,947,951,968,980,1004,1005,1015 +0407_00014 20,52,64,94,96,107,118,134,141,153,182,207,272,372,383,389,407,479,481,487,503,508,550,603,626,635,654,662,714,727,762,778,786,797,812,849,893,896,921,951,968,989 +0407_00015 5,11,15,17,24,26,38,39,40,42,54,73,89,108,129,134,135,158,162,167,168,226,228,240,267,314,324,353,357,365,368,369,375,381,417,432,444,461,465,475,476,503,515,519,530,534,540,550,552,594,626,640,644,667,676,701,717,719,728,750,759,779,810,839,852,888,895,919,928,936,941,947,951,952,963,968,980,995,1015 +0407_00016 5,15,17,20,24,40,42,54,73,86,89,106,110,129,134,168,182,226,228,231,263,314,353,369,371,381,394,413,444,461,476,494,503,507,515,519,534,540,550,552,570,580,586,588,594,623,626,640,642,643,676,701,715,719,728,732,750,759,787,823,841,888,894,904,936,941,947,951,968,980,1004,1005,1015 +0407_00017 11,20,43,72,94,100,107,118,134,139,141,207,215,261,304,347,382,390,497,508,550,551,620,623,626,640,676,688,712,717,727,733,737,741,752,763,814,825,850,855,947,968,976,978 +0407_00018 5,15,17,24,39,40,42,54,73,89,106,110,129,134,168,182,226,228,231,314,353,365,369,381,444,461,465,476,503,507,515,519,534,540,544,550,552,570,580,586,594,623,626,640,667,676,701,715,717,719,728,732,750,759,787,828,841,852,888,895,905,936,941,947,951,968,980,1004,1005,1015 +0407_00019 15,17,39,40,73,89,134,182,231,252,328,337,353,367,387,415,444,461,465,511,515,534,540,552,564,592,606,626,640,648,667,676,698,719,726,728,750,752,759,888,936,941,947,968,1008,1019 +0407_00020 1,15,17,40,73,85,89,92,129,134,164,182,222,226,337,339,353,369,381,415,423,444,446,461,476,503,511,515,534,540,550,552,606,626,640,676,750,759,783,831,836,837,936,947,968,998,999,1019,1022 +0407_00021 11,20,43,72,94,100,107,118,134,139,141,207,215,261,304,347,382,390,497,508,550,551,620,623,626,640,676,688,712,717,727,733,737,741,752,763,814,825,850,855,947,968,976,978 +0407_00022 25,76,96,134,146,153,175,220,236,272,326,381,408,476,487,503,506,508,542,550,563,569,609,626,654,662,666,689,713,714,723,741,786,797,822,968,1008,1010 +0407_00023 5,15,17,20,24,39,40,42,54,73,89,106,110,129,134,168,182,226,228,231,314,353,365,369,381,444,461,465,476,503,507,515,519,534,540,550,552,570,580,586,594,623,626,640,642,643,667,676,701,715,717,719,728,732,750,759,787,841,852,888,895,936,941,947,951,968,980,1004,1005,1015 +0407_00024 4,20,60,94,95,107,134,139,141,147,148,171,201,207,226,264,304,347,353,362,382,390,497,508,515,531,542,549,550,551,626,640,666,705,712,717,727,735,737,747,778,825,850,858,872,910,931,936,948,968,976,990,999 +0407_00025 17,72,83,85,89,93,126,134,139,142,153,168,197,200,216,220,231,239,265,277,300,311,326,328,335,336,342,347,351,353,400,438,440,442,461,476,493,515,521,533,553,557,562,592,602,616,622,626,640,648,656,661,676,677,682,689,705,719,743,752,765,794,936,947,948,968,970,974,983 +0407_00026 20,21,94,134,141,148,177,188,226,268,304,353,369,371,381,430,469,476,508,510,515,550,551,598,626,640,712,727,735,825,850,968 +0407_00027 15,17,39,40,73,89,129,134,182,226,228,231,252,331,337,353,365,367,369,381,415,444,461,465,476,503,511,515,534,540,550,552,564,594,626,640,667,676,719,726,728,750,759,888,936,947,951,968,1019 +0407_00028 4,17,20,72,83,85,89,93,126,134,139,142,153,168,197,200,216,220,231,239,265,277,300,311,326,328,335,336,342,347,351,353,358,387,400,438,440,442,461,493,515,521,529,533,549,553,557,562,602,616,622,626,629,640,656,661,676,677,682,689,705,707,719,743,752,765,778,856,877,936,947,948,968,970,974,983 +0407_00029 20,23,134,151,153,211,219,298,328,347,353,396,442,505,508,515,544,592,626,640,648,663,727,736,752,878,897,948,968,994,1011 +0407_00030 15,17,20,23,40,51,73,86,89,129,134,151,182,206,211,212,226,227,228,231,253,322,328,337,347,353,369,381,387,396,415,444,453,461,476,503,508,511,515,534,540,550,552,564,579,592,594,626,640,648,676,727,750,752,759,761,762,870,888,894,897,920,947,951,968,1011,1019 +0407_00031 4,17,43,72,83,85,89,93,126,134,139,142,153,168,197,200,201,216,220,226,237,239,265,277,300,311,326,335,336,342,347,351,353,400,438,440,442,461,493,515,521,533,549,550,553,557,562,602,616,622,626,640,662,665,666,676,677,682,689,705,707,719,743,765,778,858,861,936,947,948,968,974,979,983 +0407_00032 15,36,105,119,131,134,153,207,211,219,220,240,245,253,262,323,324,326,367,390,394,399,400,403,405,411,423,467,489,506,508,515,522,524,532,538,576,582,585,596,607,615,616,626,647,658,662,668,691,701,710,746,771,775,841,919,934,948,968,1003,1006,1018,1024 +0407_00033 4,17,20,72,83,85,89,93,126,133,134,139,142,153,168,197,200,216,220,223,239,265,277,284,300,311,326,328,335,336,342,347,351,353,400,438,440,442,461,493,515,521,533,549,553,557,562,602,616,622,626,640,656,661,676,677,682,689,705,707,719,743,765,769,778,856,936,947,948,968,974,983 +0407_00034 15,17,20,23,40,51,73,86,89,134,151,177,182,206,211,212,227,231,322,328,337,347,353,387,396,415,444,453,461,508,511,515,534,540,552,564,579,592,602,606,626,640,648,676,727,750,752,759,761,762,888,894,897,920,941,947,968,1011,1019 +0407_00035 20,35,64,94,96,107,134,153,155,196,205,207,272,372,383,389,390,407,479,487,503,508,531,550,582,603,626,654,662,714,727,762,778,786,797,812,893,896,968,985,989 +0407_00036 17,23,26,72,85,89,93,122,134,153,160,200,212,216,220,260,300,304,311,320,326,347,351,405,442,461,486,493,515,533,550,557,562,602,620,626,640,676,686,689,712,719,733,741,743,763,787,792,804,813,825,850,870,875,907,936,947,968,974,1005 +0407_00037 7,15,16,17,20,21,30,37,89,92,94,134,149,204,220,245,247,263,314,328,330,335,347,353,416,419,438,461,493,500,508,515,523,529,533,538,562,592,619,626,640,648,661,676,677,683,719,727,745,748,750,752,759,779,794,798,799,807,827,865,872,883,918,935,936,947,968,970,974,996,1006 +0407_00038 1,17,20,72,83,89,93,126,134,139,142,153,168,177,197,200,220,231,239,263,265,277,279,300,328,335,336,342,347,351,353,400,438,440,442,461,476,493,508,511,515,517,521,533,544,553,555,557,562,592,616,622,626,640,648,656,661,662,663,676,677,682,705,719,727,752,762,765,794,886,936,947,948,968,970,974,983,989 +0407_00039 15,16,17,21,30,85,89,92,134,153,200,216,220,245,263,311,326,328,330,335,347,351,353,416,419,438,442,461,493,500,508,515,523,529,533,538,562,592,602,619,626,640,648,661,676,683,689,694,719,743,745,748,750,752,759,794,798,807,827,864,872,918,935,936,947,968,970,974,996,1006 +0407_00040 4,5,10,21,79,85,89,90,92,93,119,125,133,134,153,178,186,200,204,216,220,222,223,263,267,278,284,300,311,326,328,329,335,347,351,442,452,461,485,493,513,515,522,529,533,549,557,561,562,602,626,640,642,651,680,681,689,705,707,717,719,728,733,743,748,778,798,807,817,856,903,907,914,936,948,968,974,981,984,996,1005,1008 +0407_00041 1,17,20,43,72,83,89,93,126,134,139,142,153,168,177,197,200,220,226,237,239,263,265,277,279,300,335,336,342,347,351,353,361,369,381,400,438,440,442,461,476,493,507,508,511,515,517,521,533,544,550,553,555,557,562,616,622,626,640,662,663,665,676,677,682,705,719,727,762,765,775,886,936,947,948,968,970,974,983,989 +0407_00042 1,4,17,20,39,72,83,89,126,134,139,142,153,168,181,191,197,220,231,239,265,277,311,328,335,336,342,347,353,358,387,400,416,425,438,440,452,461,493,508,515,521,529,533,544,549,552,553,555,562,616,622,626,629,640,656,661,676,677,682,705,707,719,721,727,745,750,752,762,778,785,791,856,877,886,936,947,948,968,970,974,983,989,994 +0407_00043 15,17,39,57,73,89,129,134,145,231,245,332,334,353,413,461,490,491,508,515,529,533,534,550,573,596,607,620,626,640,661,668,676,683,733,735,750,759,827,831,849,888,917,936,947,968 +0407_00044 4,21,26,63,76,85,89,92,93,94,101,105,119,133,134,153,178,179,186,200,216,220,223,241,245,267,270,278,284,300,311,326,328,335,347,351,442,461,491,493,508,513,515,517,533,549,557,562,602,609,626,640,679,681,689,705,707,708,719,743,748,749,778,798,807,817,823,828,850,852,856,934,936,946,948,959,968,974,981,984,996 +0407_00045 8,15,17,20,57,73,80,89,94,107,129,134,170,192,220,226,245,321,334,347,353,355,363,425,435,461,473,486,493,508,515,529,534,550,562,568,573,596,601,602,604,626,635,640,661,670,676,677,683,705,713,719,720,724,727,735,750,759,783,790,831,837,849,858,872,905,936,947,950,968,974,995,998,1006 +0407_00046 15,16,17,21,30,85,89,92,93,134,153,195,200,216,220,226,245,269,278,300,311,326,330,335,347,351,353,361,369,381,419,438,442,461,476,493,500,508,515,523,529,533,550,557,562,588,591,602,626,640,648,661,676,683,689,719,743,748,750,759,798,811,827,872,918,935,936,947,968,970,974,996,1006 +0407_00047 15,16,17,21,30,85,89,92,134,153,195,200,216,220,226,229,245,269,278,300,311,323,326,330,335,347,353,361,369,381,419,438,442,461,476,493,500,508,515,523,529,533,550,557,562,588,591,626,640,648,661,676,683,703,719,743,748,750,759,798,811,827,872,918,935,936,947,968,970,974,996,1006 +0407_00048 1,4,17,20,43,72,83,89,93,126,134,139,142,153,168,177,197,200,201,220,226,237,239,263,265,277,279,300,335,336,342,347,351,353,400,438,440,442,461,493,508,511,515,517,521,533,544,549,550,553,555,557,562,616,622,626,640,662,663,665,666,676,677,682,705,707,719,727,762,765,778,858,861,886,936,947,948,968,974,979,983,989 +0407_00049 1,4,17,20,72,83,89,93,126,133,134,139,142,153,168,177,197,200,220,223,239,263,265,277,279,284,300,328,335,336,342,347,351,353,400,438,440,442,461,493,508,511,515,517,521,533,544,549,553,555,557,562,616,622,626,640,656,661,662,663,676,677,682,705,707,719,727,762,765,769,778,856,886,936,947,948,968,974,983,989 +0407_00050 17,23,26,72,85,89,93,122,134,153,160,200,212,216,220,260,300,304,311,320,326,347,351,405,442,461,486,493,515,533,550,557,562,602,620,626,640,676,686,689,712,719,733,741,743,763,787,792,804,813,825,850,870,875,907,936,947,968,974,1005 +0407_00051 4,15,16,17,21,85,87,89,110,134,153,171,181,220,245,263,269,311,326,328,330,335,347,351,353,358,387,400,402,410,418,419,438,442,461,477,500,508,515,529,538,549,562,626,629,640,648,661,676,683,689,705,707,709,719,743,748,750,752,759,778,798,807,827,856,867,872,875,877,918,935,936,947,948,968,970,974,984,996,1006 +0407_00052 42,134,163,173,177,188,245,328,353,361,461,505,508,515,563,575,577,626,638,640,651,654,656,683,747,748,752,769,774,858,968 +0407_00053 7,17,20,27,72,83,89,93,126,134,139,141,142,153,168,177,197,200,220,231,239,261,265,277,279,293,300,304,328,331,335,336,342,347,351,353,400,438,440,442,461,476,479,493,508,511,515,517,521,533,544,550,551,553,555,557,562,592,616,620,622,626,640,648,656,661,663,676,677,682,686,705,712,717,719,727,733,737,741,752,763,765,794,825,850,855,936,947,948,968,970,974,983 +0407_00054 15,16,17,26,93,134,245,263,326,328,335,353,379,438,461,500,508,515,529,592,602,626,640,648,661,676,683,722,748,750,752,759,794,797,798,807,827,835,918,922,935,947,968,970,1006,1007 +0407_00055 7,15,16,17,20,21,30,37,89,92,94,134,149,195,204,219,220,245,247,300,330,335,347,350,353,395,419,438,461,493,499,500,508,515,523,529,533,550,557,562,620,626,640,648,661,676,677,683,719,727,733,748,750,759,779,780,798,799,827,865,872,884,918,935,936,947,968,974,996,1006 +0407_00056 4,7,17,20,27,72,83,89,93,126,134,139,141,142,153,168,177,197,200,220,231,239,261,265,277,279,293,300,304,328,331,335,336,342,347,351,353,358,387,400,438,440,442,461,479,493,508,511,515,517,521,529,533,544,549,550,551,553,555,557,562,616,620,622,626,629,640,656,661,663,676,677,682,686,705,707,712,717,719,727,733,737,741,752,763,765,778,825,850,855,856,877,936,947,948,968,970,974,983 +0407_00057 15,16,17,21,30,85,89,92,93,134,153,200,216,219,220,245,278,300,311,326,330,335,347,350,351,353,395,419,438,442,461,493,499,500,508,515,523,529,533,550,557,562,602,620,626,640,648,661,676,683,689,719,733,743,748,750,759,780,798,827,872,918,935,936,947,968,974,996,1006 +0407_00058 20,30,32,72,75,76,89,93,134,136,141,153,162,168,173,177,186,195,200,220,223,226,230,231,245,246,247,261,269,270,279,285,300,304,335,345,347,351,353,361,364,366,369,381,442,443,461,476,493,497,508,511,513,515,517,533,544,547,550,551,555,557,562,594,612,620,623,626,640,643,647,663,676,683,696,712,719,733,741,742,748,753,763,798,810,811,817,825,850,876,882,934,936,947,968,970,974,985,1007,1020 +0407_00059 4,15,16,17,21,30,85,89,92,93,134,153,200,201,216,220,226,245,269,272,278,300,311,326,330,335,347,351,353,385,419,438,442,461,493,500,508,515,523,529,533,549,550,557,562,591,602,626,640,648,661,662,666,676,683,689,705,707,719,743,748,750,759,778,798,811,827,858,872,918,935,936,947,948,968,974,979,996,1006 +0407_00060 4,7,17,20,27,72,83,85,87,89,101,124,126,133,134,139,141,142,153,220,223,239,261,265,277,284,293,294,304,328,335,336,342,347,353,386,400,411,438,440,461,479,508,515,521,544,548,549,550,551,553,555,562,616,620,622,624,626,629,640,656,661,663,676,677,682,693,704,705,707,712,717,719,727,733,737,741,763,769,778,812,825,850,855,856,891,936,947,948,968,974,983 +0407_00061 4,15,16,17,21,85,87,89,110,133,134,153,171,178,181,220,223,245,269,284,311,326,328,330,335,347,351,353,400,402,410,419,438,442,461,477,500,508,515,529,538,549,562,626,640,648,661,676,683,689,705,707,709,719,743,748,750,759,778,798,807,827,856,867,872,875,918,935,936,947,948,968,974,984,996,1006 +0407_00062 4,7,17,20,27,43,72,83,89,93,126,134,139,141,142,153,168,177,197,200,201,220,226,237,239,261,265,277,279,293,300,304,331,335,336,342,347,351,353,400,438,440,442,461,479,493,508,511,515,517,521,533,544,549,550,551,553,555,557,562,616,620,622,626,640,662,663,665,666,676,677,682,686,705,707,712,717,719,727,733,737,741,763,765,778,825,850,855,858,861,936,947,948,968,974,979,983 +0407_00063 17,26,72,122,134,160,212,226,304,405,515,550,620,626,640,676,698,712,733,741,763,787,825,850,907,946,947,968 +0407_00064 15,20,26,50,92,94,116,134,148,149,183,212,220,245,264,318,330,375,379,469,486,499,502,508,513,522,551,626,708,722,727,762,772,809,850,855,865,904,934,946,948,968,973,1012 +0407_00065 7,20,21,134,141,147,148,153,226,293,304,347,353,369,371,381,430,476,489,505,508,515,526,544,550,551,598,626,640,663,712,717,727,735,737,825,850,872,948,968,994 +0407_00066 15,16,17,26,93,134,195,226,245,269,326,335,353,361,369,379,381,438,461,476,500,508,515,527,529,550,626,640,661,676,683,748,750,753,759,797,798,811,827,835,918,922,935,936,947,968,970,1006,1007 +0407_00067 4,15,16,17,26,93,134,245,263,283,326,328,335,347,353,358,379,387,438,461,500,508,515,529,549,602,626,629,640,661,676,683,705,707,748,750,752,759,778,797,798,807,827,835,856,877,918,922,935,947,948,968,970,984,1006,1007 +0407_00068 15,16,17,26,93,98,134,245,326,335,350,353,379,438,459,461,499,500,508,515,529,550,620,626,640,661,676,683,733,748,750,759,780,797,798,827,835,918,922,935,936,947,968,1006,1007 +0407_00069 4,15,16,17,26,93,134,201,226,245,269,272,316,326,335,347,353,379,438,461,500,508,515,527,529,549,550,626,640,661,662,666,676,683,705,707,748,750,759,778,797,798,811,827,835,858,918,922,935,936,947,948,968,979,1006,1007 +0407_00070 4,11,15,16,17,26,93,133,134,223,245,284,326,328,335,347,353,379,438,461,500,508,515,529,549,602,626,640,661,676,683,705,707,748,750,759,778,797,798,807,827,835,856,918,922,935,947,948,968,984,1006,1007 diff --git a/processed_data/0407/0407_fingerprints_maccs_canonical_success.tsv b/processed_data/0407/0407_fingerprints_maccs_canonical_success.tsv new file mode 100644 index 000000000..296d8be9c --- /dev/null +++ b/processed_data/0407/0407_fingerprints_maccs_canonical_success.tsv @@ -0,0 +1,71 @@ +id bits.on +0407_00001 25,43,54,77,78,84,90,91,95,100,104,106,111,118,119,123,131,139,142,147,151,153,154,155,156,157,158,159,161,164 +0407_00002 54,82,83,90,91,95,96,100,104,111,118,121,123,131,137,139,147,151,153,154,156,157,158,159,161,164,165 +0407_00003 54,74,84,95,123,131,139,149,151,154,156,157,158,159,160,161,164 +0407_00004 53,54,79,82,84,88,90,91,92,95,100,104,110,111,117,123,128,131,132,136,138,139,140,142,146,147,151,153,154,155,156,157,158,159,161,164 +0407_00005 37,38,43,53,54,65,77,79,80,83,89,92,95,96,97,98,105,106,110,113,117,120,121,127,131,136,137,142,143,151,154,156,159,161,162,163,164,165 +0407_00006 54,84,90,95,104,111,113,123,127,131,139,143,146,151,152,154,155,156,157,158,159,161,162,163,164,165 +0407_00007 54,74,84,90,95,104,111,115,123,131,139,149,151,154,155,156,157,158,159,160,161,164 +0407_00008 54,84,90,95,104,111,123,131,139,151,154,155,156,157,158,159,161,162,163,164,165 +0407_00009 53,54,57,62,72,89,90,98,104,105,113,125,127,131,132,137,139,140,143,144,145,146,150,152,157,159,162,163,164,165 +0407_00010 53,54,72,89,113,123,127,131,139,140,143,144,146,150,152,154,157,159,162,163,164,165 +0407_00011 53,54,66,72,74,82,89,90,91,92,95,97,100,104,109,110,111,112,115,117,123,131,132,136,138,139,140,146,147,149,151,152,153,154,155,156,157,158,159,160,161,164 +0407_00012 53,54,72,89,99,113,123,126,127,131,136,139,140,143,144,146,150,152,154,157,159,162,163,164,165 +0407_00013 53,54,57,62,72,89,90,98,104,105,113,120,125,127,131,132,137,139,140,143,144,145,146,150,152,157,159,162,163,164,165 +0407_00014 54,65,83,84,90,91,95,96,104,105,111,121,123,131,137,139,142,151,154,155,156,157,158,159,161,162,163,164,165 +0407_00015 53,54,57,62,72,89,90,98,101,104,105,112,113,120,123,125,127,131,132,137,139,140,143,144,145,146,150,152,157,159,162,163,164,165 +0407_00016 53,54,57,62,72,89,90,98,104,105,113,120,125,127,131,132,137,139,140,143,144,145,146,150,152,157,159,162,163,164,165 +0407_00017 53,54,72,89,99,113,123,126,127,131,136,139,140,143,146,152,154,157,159,162,163,164,165 +0407_00018 53,54,57,62,72,89,90,98,104,105,113,120,125,127,131,132,137,139,140,143,144,145,146,150,152,157,159,162,163,164,165 +0407_00019 53,54,57,62,72,89,90,98,104,105,113,125,127,131,132,137,139,140,143,144,145,146,150,152,157,159,162,163,164,165 +0407_00020 53,54,57,62,72,89,90,98,104,105,113,125,127,131,132,137,139,140,143,144,145,146,150,152,157,159,162,163,164,165 +0407_00021 53,54,72,89,99,113,123,126,127,131,136,139,140,143,146,152,154,157,159,162,163,164,165 +0407_00022 39,40,47,48,51,54,55,58,59,60,61,64,65,67,69,73,81,82,83,88,90,91,95,96,102,104,105,106,109,112,121,124,130,131,132,136,137,139,140,144,146,147,148,150,151,153,155,156,157,159,161,162,163,164,165 +0407_00023 53,54,57,62,72,89,90,98,104,105,113,120,125,127,131,132,137,139,140,143,144,145,146,150,152,157,159,162,163,164,165 +0407_00024 53,54,72,89,93,99,113,123,126,127,131,136,139,140,143,144,146,150,152,154,157,159,160,162,163,164,165 +0407_00025 49,53,54,57,62,72,82,89,90,91,98,105,109,113,120,123,125,126,127,131,132,137,139,140,143,144,145,146,150,152,153,155,157,159,162,163,164,165 +0407_00026 54,72,99,113,123,127,131,139,140,143,144,146,150,152,154,157,159,162,163,164,165 +0407_00027 53,54,57,62,72,89,90,98,104,105,113,125,127,131,132,137,139,140,143,144,145,146,150,152,157,159,162,163,164,165 +0407_00028 49,53,54,57,62,72,82,89,90,91,93,98,105,109,113,120,123,125,126,127,131,132,137,139,140,143,144,145,146,150,152,153,155,157,159,160,162,163,164,165 +0407_00029 53,54,72,89,109,113,114,123,126,127,131,139,140,143,144,146,150,152,153,154,155,157,159,160,162,163,164,165 +0407_00030 53,54,57,62,72,89,90,98,105,113,123,125,126,127,131,132,137,139,140,143,144,145,146,150,152,154,157,159,162,163,164,165 +0407_00031 49,53,54,57,62,72,82,89,90,91,93,98,105,109,113,120,123,125,126,127,131,132,137,139,140,143,144,145,146,150,152,153,155,157,159,160,162,163,164,165 +0407_00032 37,38,53,54,65,72,75,77,79,80,82,85,89,90,91,92,95,97,98,100,104,105,106,109,110,113,117,120,121,122,127,128,131,132,136,137,138,139,140,142,143,144,145,146,148,149,150,151,152,153,154,155,156,157,158,159,160,161,162,163,164,165 +0407_00033 49,53,54,57,62,72,82,89,90,91,93,98,105,109,113,120,123,125,126,127,131,132,137,139,140,143,144,145,146,149,150,152,153,155,157,159,160,162,163,164,165 +0407_00034 53,54,57,62,72,89,90,98,105,113,123,125,126,127,131,132,137,139,140,143,144,145,146,150,152,154,157,159,162,163,164,165 +0407_00035 54,65,72,83,90,91,96,104,105,121,123,131,132,137,139,146,151,152,154,155,156,157,159,161,162,163,164,165 +0407_00036 53,54,57,72,82,89,90,91,98,99,109,113,123,125,126,127,131,132,137,139,140,143,145,146,150,152,153,155,157,159,162,163,164,165 +0407_00037 53,54,57,62,72,89,98,105,113,120,123,125,126,127,131,136,137,139,140,143,144,145,146,150,152,154,157,159,162,163,164,165 +0407_00038 49,53,54,57,62,72,89,90,91,98,105,109,113,116,120,123,125,126,127,131,132,137,139,140,143,144,145,146,150,152,153,154,155,157,159,160,162,163,164,165 +0407_00039 53,54,57,62,72,82,89,90,91,98,105,109,113,120,123,125,126,127,131,132,137,139,140,143,144,145,146,150,152,153,154,155,157,159,162,163,164,165 +0407_00040 49,53,54,57,62,72,82,89,90,91,93,98,105,109,113,120,123,125,126,127,131,132,137,139,140,143,144,145,146,149,150,152,153,154,155,157,159,160,162,163,164,165 +0407_00041 49,53,54,57,62,72,89,90,91,98,105,109,113,116,120,123,125,126,127,131,132,137,139,140,143,144,145,146,150,152,153,154,155,157,159,160,162,163,164,165 +0407_00042 49,53,54,57,62,72,89,90,91,93,98,105,109,113,116,120,123,125,126,127,131,132,137,139,140,143,144,145,146,149,150,152,153,154,155,157,159,160,162,163,164,165 +0407_00043 53,57,62,72,89,98,105,113,125,127,131,137,139,140,143,144,145,146,150,152,154,157,159,162,163,164,165 +0407_00044 49,53,54,57,62,72,82,89,90,91,93,98,105,109,113,120,123,125,126,127,131,132,136,137,139,140,143,144,145,146,149,150,152,153,154,155,157,159,160,162,163,164,165 +0407_00045 53,54,57,62,72,89,98,105,113,120,123,125,126,127,131,136,137,139,140,143,144,145,146,150,152,154,157,159,162,163,164,165 +0407_00046 53,54,57,62,72,82,89,90,91,98,105,109,113,120,123,125,126,127,131,132,137,139,140,143,144,145,146,150,152,153,154,155,157,159,162,163,164,165 +0407_00047 53,54,57,62,72,82,89,90,91,98,105,109,113,120,123,125,126,127,131,132,137,139,140,143,144,145,146,150,152,153,154,155,157,159,162,163,164,165 +0407_00048 49,53,54,57,62,72,89,90,91,93,98,105,109,113,116,120,123,125,126,127,131,132,137,139,140,143,144,145,146,149,150,152,153,154,155,157,159,160,162,163,164,165 +0407_00049 49,53,54,57,62,72,89,90,91,93,98,105,109,113,116,120,123,125,126,127,131,132,137,139,140,141,143,144,145,146,149,150,152,153,154,155,157,159,160,162,163,164,165 +0407_00050 53,54,57,72,82,89,90,91,98,99,109,113,123,125,126,127,131,132,137,139,140,143,145,146,150,152,153,155,157,159,162,163,164,165 +0407_00051 53,54,57,62,72,82,89,90,91,93,98,105,109,113,120,123,125,126,127,131,132,137,139,140,143,144,145,146,150,152,153,154,155,157,159,160,162,163,164,165 +0407_00052 54,57,72,89,98,105,113,120,123,125,127,131,136,137,139,140,143,144,145,146,150,152,154,157,159,162,163,164,165 +0407_00053 49,53,54,57,62,72,89,90,91,98,99,105,109,113,120,123,125,126,127,131,132,137,139,140,143,144,145,146,150,152,153,154,155,157,159,162,163,164,165 +0407_00054 53,54,57,62,72,89,98,105,113,125,127,131,137,139,140,143,144,145,146,150,152,154,157,159,162,163,164,165 +0407_00055 53,54,57,62,72,89,98,105,113,120,123,125,126,127,131,136,137,139,140,143,144,145,146,150,152,154,157,159,162,163,164,165 +0407_00056 49,53,54,57,62,72,89,90,91,93,98,99,105,109,113,120,123,125,126,127,131,132,137,139,140,143,144,145,146,150,152,153,154,155,157,159,160,162,163,164,165 +0407_00057 53,54,57,62,72,82,89,90,91,98,105,109,113,120,123,125,126,127,131,132,137,139,140,143,144,145,146,150,152,153,154,155,157,159,162,163,164,165 +0407_00058 49,53,54,57,62,72,89,90,91,98,99,105,109,113,120,123,125,126,127,131,132,136,137,139,140,143,144,145,146,150,152,153,154,155,157,159,162,163,164,165 +0407_00059 53,54,57,62,72,82,89,90,91,93,98,105,109,113,120,123,125,126,127,131,132,137,139,140,143,144,145,146,150,152,153,154,155,157,159,160,162,163,164,165 +0407_00060 49,53,54,57,62,72,89,90,91,93,98,99,105,109,113,120,123,125,126,127,131,132,137,139,140,143,144,145,146,149,150,152,153,154,155,157,159,160,162,163,164,165 +0407_00061 53,54,57,62,72,82,89,90,91,93,98,105,109,113,120,123,125,126,127,131,132,137,139,140,143,144,145,146,149,150,152,153,154,155,157,159,160,162,163,164,165 +0407_00062 49,53,54,57,62,72,89,90,91,93,98,99,105,109,113,120,123,125,126,127,131,132,137,139,140,143,144,145,146,150,152,153,154,155,157,159,160,162,163,164,165 +0407_00063 53,89,99,113,125,127,131,139,143,145,146,152,157,159,162,163,164,165 +0407_00064 50,66,74,76,90,99,108,112,115,123,127,131,132,136,139,140,141,143,146,149,150,152,154,157,159,160,163,164,165 +0407_00065 54,72,99,109,113,114,123,126,127,131,139,140,143,144,146,150,152,153,154,155,157,159,160,162,163,164,165 +0407_00066 53,54,57,62,72,89,98,105,113,125,127,131,137,139,140,143,144,145,146,150,152,154,157,159,162,163,164,165 +0407_00067 53,54,57,62,72,89,93,98,105,113,125,126,127,131,137,139,140,143,144,145,146,150,152,154,157,159,160,162,163,164,165 +0407_00068 53,57,62,72,89,98,105,113,125,127,131,137,139,140,143,144,145,146,150,152,154,157,159,162,163,164,165 +0407_00069 53,57,62,72,89,93,98,105,113,125,126,127,131,137,139,140,143,144,145,146,150,152,154,157,159,160,162,163,164,165 +0407_00070 53,57,62,72,89,93,98,105,113,125,126,127,131,137,139,140,143,144,145,146,149,150,152,154,157,159,160,162,163,164,165 diff --git a/processed_data/0407/0407_fingerprints_maccs_isomeric_success.tsv b/processed_data/0407/0407_fingerprints_maccs_isomeric_success.tsv new file mode 100644 index 000000000..296d8be9c --- /dev/null +++ b/processed_data/0407/0407_fingerprints_maccs_isomeric_success.tsv @@ -0,0 +1,71 @@ +id bits.on +0407_00001 25,43,54,77,78,84,90,91,95,100,104,106,111,118,119,123,131,139,142,147,151,153,154,155,156,157,158,159,161,164 +0407_00002 54,82,83,90,91,95,96,100,104,111,118,121,123,131,137,139,147,151,153,154,156,157,158,159,161,164,165 +0407_00003 54,74,84,95,123,131,139,149,151,154,156,157,158,159,160,161,164 +0407_00004 53,54,79,82,84,88,90,91,92,95,100,104,110,111,117,123,128,131,132,136,138,139,140,142,146,147,151,153,154,155,156,157,158,159,161,164 +0407_00005 37,38,43,53,54,65,77,79,80,83,89,92,95,96,97,98,105,106,110,113,117,120,121,127,131,136,137,142,143,151,154,156,159,161,162,163,164,165 +0407_00006 54,84,90,95,104,111,113,123,127,131,139,143,146,151,152,154,155,156,157,158,159,161,162,163,164,165 +0407_00007 54,74,84,90,95,104,111,115,123,131,139,149,151,154,155,156,157,158,159,160,161,164 +0407_00008 54,84,90,95,104,111,123,131,139,151,154,155,156,157,158,159,161,162,163,164,165 +0407_00009 53,54,57,62,72,89,90,98,104,105,113,125,127,131,132,137,139,140,143,144,145,146,150,152,157,159,162,163,164,165 +0407_00010 53,54,72,89,113,123,127,131,139,140,143,144,146,150,152,154,157,159,162,163,164,165 +0407_00011 53,54,66,72,74,82,89,90,91,92,95,97,100,104,109,110,111,112,115,117,123,131,132,136,138,139,140,146,147,149,151,152,153,154,155,156,157,158,159,160,161,164 +0407_00012 53,54,72,89,99,113,123,126,127,131,136,139,140,143,144,146,150,152,154,157,159,162,163,164,165 +0407_00013 53,54,57,62,72,89,90,98,104,105,113,120,125,127,131,132,137,139,140,143,144,145,146,150,152,157,159,162,163,164,165 +0407_00014 54,65,83,84,90,91,95,96,104,105,111,121,123,131,137,139,142,151,154,155,156,157,158,159,161,162,163,164,165 +0407_00015 53,54,57,62,72,89,90,98,101,104,105,112,113,120,123,125,127,131,132,137,139,140,143,144,145,146,150,152,157,159,162,163,164,165 +0407_00016 53,54,57,62,72,89,90,98,104,105,113,120,125,127,131,132,137,139,140,143,144,145,146,150,152,157,159,162,163,164,165 +0407_00017 53,54,72,89,99,113,123,126,127,131,136,139,140,143,146,152,154,157,159,162,163,164,165 +0407_00018 53,54,57,62,72,89,90,98,104,105,113,120,125,127,131,132,137,139,140,143,144,145,146,150,152,157,159,162,163,164,165 +0407_00019 53,54,57,62,72,89,90,98,104,105,113,125,127,131,132,137,139,140,143,144,145,146,150,152,157,159,162,163,164,165 +0407_00020 53,54,57,62,72,89,90,98,104,105,113,125,127,131,132,137,139,140,143,144,145,146,150,152,157,159,162,163,164,165 +0407_00021 53,54,72,89,99,113,123,126,127,131,136,139,140,143,146,152,154,157,159,162,163,164,165 +0407_00022 39,40,47,48,51,54,55,58,59,60,61,64,65,67,69,73,81,82,83,88,90,91,95,96,102,104,105,106,109,112,121,124,130,131,132,136,137,139,140,144,146,147,148,150,151,153,155,156,157,159,161,162,163,164,165 +0407_00023 53,54,57,62,72,89,90,98,104,105,113,120,125,127,131,132,137,139,140,143,144,145,146,150,152,157,159,162,163,164,165 +0407_00024 53,54,72,89,93,99,113,123,126,127,131,136,139,140,143,144,146,150,152,154,157,159,160,162,163,164,165 +0407_00025 49,53,54,57,62,72,82,89,90,91,98,105,109,113,120,123,125,126,127,131,132,137,139,140,143,144,145,146,150,152,153,155,157,159,162,163,164,165 +0407_00026 54,72,99,113,123,127,131,139,140,143,144,146,150,152,154,157,159,162,163,164,165 +0407_00027 53,54,57,62,72,89,90,98,104,105,113,125,127,131,132,137,139,140,143,144,145,146,150,152,157,159,162,163,164,165 +0407_00028 49,53,54,57,62,72,82,89,90,91,93,98,105,109,113,120,123,125,126,127,131,132,137,139,140,143,144,145,146,150,152,153,155,157,159,160,162,163,164,165 +0407_00029 53,54,72,89,109,113,114,123,126,127,131,139,140,143,144,146,150,152,153,154,155,157,159,160,162,163,164,165 +0407_00030 53,54,57,62,72,89,90,98,105,113,123,125,126,127,131,132,137,139,140,143,144,145,146,150,152,154,157,159,162,163,164,165 +0407_00031 49,53,54,57,62,72,82,89,90,91,93,98,105,109,113,120,123,125,126,127,131,132,137,139,140,143,144,145,146,150,152,153,155,157,159,160,162,163,164,165 +0407_00032 37,38,53,54,65,72,75,77,79,80,82,85,89,90,91,92,95,97,98,100,104,105,106,109,110,113,117,120,121,122,127,128,131,132,136,137,138,139,140,142,143,144,145,146,148,149,150,151,152,153,154,155,156,157,158,159,160,161,162,163,164,165 +0407_00033 49,53,54,57,62,72,82,89,90,91,93,98,105,109,113,120,123,125,126,127,131,132,137,139,140,143,144,145,146,149,150,152,153,155,157,159,160,162,163,164,165 +0407_00034 53,54,57,62,72,89,90,98,105,113,123,125,126,127,131,132,137,139,140,143,144,145,146,150,152,154,157,159,162,163,164,165 +0407_00035 54,65,72,83,90,91,96,104,105,121,123,131,132,137,139,146,151,152,154,155,156,157,159,161,162,163,164,165 +0407_00036 53,54,57,72,82,89,90,91,98,99,109,113,123,125,126,127,131,132,137,139,140,143,145,146,150,152,153,155,157,159,162,163,164,165 +0407_00037 53,54,57,62,72,89,98,105,113,120,123,125,126,127,131,136,137,139,140,143,144,145,146,150,152,154,157,159,162,163,164,165 +0407_00038 49,53,54,57,62,72,89,90,91,98,105,109,113,116,120,123,125,126,127,131,132,137,139,140,143,144,145,146,150,152,153,154,155,157,159,160,162,163,164,165 +0407_00039 53,54,57,62,72,82,89,90,91,98,105,109,113,120,123,125,126,127,131,132,137,139,140,143,144,145,146,150,152,153,154,155,157,159,162,163,164,165 +0407_00040 49,53,54,57,62,72,82,89,90,91,93,98,105,109,113,120,123,125,126,127,131,132,137,139,140,143,144,145,146,149,150,152,153,154,155,157,159,160,162,163,164,165 +0407_00041 49,53,54,57,62,72,89,90,91,98,105,109,113,116,120,123,125,126,127,131,132,137,139,140,143,144,145,146,150,152,153,154,155,157,159,160,162,163,164,165 +0407_00042 49,53,54,57,62,72,89,90,91,93,98,105,109,113,116,120,123,125,126,127,131,132,137,139,140,143,144,145,146,149,150,152,153,154,155,157,159,160,162,163,164,165 +0407_00043 53,57,62,72,89,98,105,113,125,127,131,137,139,140,143,144,145,146,150,152,154,157,159,162,163,164,165 +0407_00044 49,53,54,57,62,72,82,89,90,91,93,98,105,109,113,120,123,125,126,127,131,132,136,137,139,140,143,144,145,146,149,150,152,153,154,155,157,159,160,162,163,164,165 +0407_00045 53,54,57,62,72,89,98,105,113,120,123,125,126,127,131,136,137,139,140,143,144,145,146,150,152,154,157,159,162,163,164,165 +0407_00046 53,54,57,62,72,82,89,90,91,98,105,109,113,120,123,125,126,127,131,132,137,139,140,143,144,145,146,150,152,153,154,155,157,159,162,163,164,165 +0407_00047 53,54,57,62,72,82,89,90,91,98,105,109,113,120,123,125,126,127,131,132,137,139,140,143,144,145,146,150,152,153,154,155,157,159,162,163,164,165 +0407_00048 49,53,54,57,62,72,89,90,91,93,98,105,109,113,116,120,123,125,126,127,131,132,137,139,140,143,144,145,146,149,150,152,153,154,155,157,159,160,162,163,164,165 +0407_00049 49,53,54,57,62,72,89,90,91,93,98,105,109,113,116,120,123,125,126,127,131,132,137,139,140,141,143,144,145,146,149,150,152,153,154,155,157,159,160,162,163,164,165 +0407_00050 53,54,57,72,82,89,90,91,98,99,109,113,123,125,126,127,131,132,137,139,140,143,145,146,150,152,153,155,157,159,162,163,164,165 +0407_00051 53,54,57,62,72,82,89,90,91,93,98,105,109,113,120,123,125,126,127,131,132,137,139,140,143,144,145,146,150,152,153,154,155,157,159,160,162,163,164,165 +0407_00052 54,57,72,89,98,105,113,120,123,125,127,131,136,137,139,140,143,144,145,146,150,152,154,157,159,162,163,164,165 +0407_00053 49,53,54,57,62,72,89,90,91,98,99,105,109,113,120,123,125,126,127,131,132,137,139,140,143,144,145,146,150,152,153,154,155,157,159,162,163,164,165 +0407_00054 53,54,57,62,72,89,98,105,113,125,127,131,137,139,140,143,144,145,146,150,152,154,157,159,162,163,164,165 +0407_00055 53,54,57,62,72,89,98,105,113,120,123,125,126,127,131,136,137,139,140,143,144,145,146,150,152,154,157,159,162,163,164,165 +0407_00056 49,53,54,57,62,72,89,90,91,93,98,99,105,109,113,120,123,125,126,127,131,132,137,139,140,143,144,145,146,150,152,153,154,155,157,159,160,162,163,164,165 +0407_00057 53,54,57,62,72,82,89,90,91,98,105,109,113,120,123,125,126,127,131,132,137,139,140,143,144,145,146,150,152,153,154,155,157,159,162,163,164,165 +0407_00058 49,53,54,57,62,72,89,90,91,98,99,105,109,113,120,123,125,126,127,131,132,136,137,139,140,143,144,145,146,150,152,153,154,155,157,159,162,163,164,165 +0407_00059 53,54,57,62,72,82,89,90,91,93,98,105,109,113,120,123,125,126,127,131,132,137,139,140,143,144,145,146,150,152,153,154,155,157,159,160,162,163,164,165 +0407_00060 49,53,54,57,62,72,89,90,91,93,98,99,105,109,113,120,123,125,126,127,131,132,137,139,140,143,144,145,146,149,150,152,153,154,155,157,159,160,162,163,164,165 +0407_00061 53,54,57,62,72,82,89,90,91,93,98,105,109,113,120,123,125,126,127,131,132,137,139,140,143,144,145,146,149,150,152,153,154,155,157,159,160,162,163,164,165 +0407_00062 49,53,54,57,62,72,89,90,91,93,98,99,105,109,113,120,123,125,126,127,131,132,137,139,140,143,144,145,146,150,152,153,154,155,157,159,160,162,163,164,165 +0407_00063 53,89,99,113,125,127,131,139,143,145,146,152,157,159,162,163,164,165 +0407_00064 50,66,74,76,90,99,108,112,115,123,127,131,132,136,139,140,141,143,146,149,150,152,154,157,159,160,163,164,165 +0407_00065 54,72,99,109,113,114,123,126,127,131,139,140,143,144,146,150,152,153,154,155,157,159,160,162,163,164,165 +0407_00066 53,54,57,62,72,89,98,105,113,125,127,131,137,139,140,143,144,145,146,150,152,154,157,159,162,163,164,165 +0407_00067 53,54,57,62,72,89,93,98,105,113,125,126,127,131,137,139,140,143,144,145,146,150,152,154,157,159,160,162,163,164,165 +0407_00068 53,57,62,72,89,98,105,113,125,127,131,137,139,140,143,144,145,146,150,152,154,157,159,162,163,164,165 +0407_00069 53,57,62,72,89,93,98,105,113,125,126,127,131,137,139,140,143,144,145,146,150,152,154,157,159,160,162,163,164,165 +0407_00070 53,57,62,72,89,93,98,105,113,125,126,127,131,137,139,140,143,144,145,146,149,150,152,154,157,159,160,162,163,164,165 diff --git a/processed_data/0407/0407_fingerprints_pubchem_canonical_success.tsv b/processed_data/0407/0407_fingerprints_pubchem_canonical_success.tsv new file mode 100644 index 000000000..1a23f1935 --- /dev/null +++ b/processed_data/0407/0407_fingerprints_pubchem_canonical_success.tsv @@ -0,0 +1,71 @@ +id bits.on +0407_00001 10,11,15,16,17,19,20,284,285,286,287,300,309,333,339,341,345,346,352,353,366,376,381,391,394,407,419,421,441,444,451,453,454,488,529,536,537,567,580,583,593,618,638,644,681,684,685,692,696 +0407_00002 10,11,15,19,20,144,146,147,284,285,286,287,300,309,333,339,341,345,346,352,353,366,381,391,393,394,407,421,441,444,453,529,536,537,541,567,580,583,593,603,614,618,638,644,657,660,681,684,685,692,696 +0407_00003 10,11,15,19,20,284,285,286,287,300,309,333,334,336,339,341,345,346,352,353,366,375,381,394,407,421,441,444,453,529,536,537,567,580,618,638,644,709 +0407_00004 10,11,12,15,16,19,20,21,34,284,285,286,287,294,300,309,333,339,341,345,346,350,352,353,354,366,369,381,391,393,394,407,414,421,440,441,444,452,453,529,536,537,541,567,570,580,583,593,603,612,614,618,638,644,646,647,657,660,681,684,685,686,692,694,695,696,703 +0407_00005 10,11,15,16,17,19,20,144,146,147,179,181,182,256,257,258,259,284,285,286,287,300,333,341,352,353,356,358,359,360,366,374,376,377,378,379,380,382,385,387,388,389,390,391,393,394,397,400,401,404,417,419,421,432,438,439,440,442,443,444,448,450,451,452,454,465,473,483,485,486,488,489,492,494,495,496,500,505,507,520,522,524,528,529,531,536,537,539,541,546,548,550,554,556,561,570,573,581,586,594,597,602,603,612,614,622,625,629,637,646,648,651,655,658,674,675 +0407_00006 10,11,12,15,19,20,179,180,256,284,285,286,287,300,309,333,334,339,341,342,345,346,352,353,356,357,366,371,372,381,382,383,385,394,407,417,421,431,435,441,442,444,447,453,471,491,499,517,521,525,529,536,537,542,543,549,553,557,565,567,571,574,575,579,580,583,585,591,593,596,600,604,607,608,609,618,619,620,635,638,641,642,644,652,656,661,665,668,669,678,679,680,681,684,685,689,690,693,697,699,705,709,710,711,715,778 +0407_00007 10,11,15,19,20,284,285,286,287,300,309,333,334,336,339,341,345,346,352,353,366,375,381,394,407,421,441,444,453,529,536,537,567,580,583,593,618,638,644,681,685,709,710 +0407_00008 10,11,12,15,19,20,179,180,256,284,285,286,287,300,309,333,334,339,341,345,346,352,353,356,357,366,371,372,381,385,394,407,417,421,431,435,441,442,444,447,453,471,491,517,521,525,529,536,537,553,557,565,567,571,579,580,583,585,593,596,600,604,608,609,618,619,635,638,641,644,661,665,669,678,679,680,681,684,685,689,690,693,697,699,705,709,710,711 +0407_00009 10,11,12,19,20,21,179,180,185,186,187,193,256,258,284,285,287,309,333,334,340,342,345,347,353,356,357,367,371,372,382,383,385,406,407,417,431,435,442,447,471,477,491,499,521,525,542,543,545,549,553,557,565,566,568,571,572,574,575,576,579,583,585,590,591,595,596,600,604,605,607,609,615,618,619,620,621,627,632,633,635,638,640,641,642,652,654,656,661,663,664,665,667,668,669,678,679,680,681,682,689,690,691,697,698,699,700,701,702,709,710,711,715,736,741,757,762,778,799,804,820,825 +0407_00010 10,11,19,20,21,179,180,256,284,285,287,309,333,334,342,345,353,356,357,371,372,381,382,383,385,407,417,421,431,435,441,442,444,447,453,471,491,494,499,521,525,536,542,543,545,549,553,554,557,565,568,571,574,575,576,579,580,583,585,591,596,598,600,604,607,609,618,619,620,624,632,635,638,640,641,642,652,654,656,661,664,665,668,669,672,673,678,679,680,681,682,685,687,689,690,691,693,694,699,700,702,705,706,709,710,711,715,736,741,762,778,799,804,825 +0407_00011 10,11,12,15,19,20,21,284,285,286,287,300,309,333,334,335,340,342,345,346,347,352,353,366,367,375,381,391,393,394,407,421,440,441,444,452,453,463,529,536,538,541,567,572,580,581,593,614,618,638,639,640,644,646,647,657,660,683,687,709,712 +0407_00012 10,11,12,19,20,21,22,179,180,256,284,285,287,309,333,334,340,342,345,347,353,356,357,367,371,372,381,382,383,385,406,407,417,421,431,435,441,442,444,447,453,463,471,491,499,517,521,525,536,538,542,543,545,549,553,554,557,565,568,571,572,574,575,579,580,582,583,585,591,595,596,600,604,606,607,609,615,618,619,620,632,635,638,640,641,642,643,652,656,661,663,664,665,667,668,669,672,673,678,679,680,681,682,687,688,689,690,700,709,710,711,715,736,762,778,799,825 +0407_00013 10,11,12,13,19,20,21,22,179,180,185,186,187,192,193,194,200,201,207,256,258,260,262,284,285,287,309,333,334,336,340,342,345,347,353,356,357,367,371,372,382,383,385,406,407,417,431,435,442,447,471,477,491,499,517,521,525,542,543,545,549,553,557,565,566,568,571,572,574,575,576,579,583,585,590,591,595,596,600,604,605,607,609,615,618,619,620,621,627,632,633,635,638,640,641,642,652,654,656,661,663,664,665,667,668,669,678,679,680,681,682,689,690,691,697,698,699,700,701,702,709,710,711,713,715,735,736,741,757,762,778,798,799,804,820,825 +0407_00014 10,11,12,15,16,19,20,144,146,147,179,180,256,257,258,284,285,286,287,300,309,333,334,339,341,345,346,352,353,356,357,358,359,366,371,372,373,374,377,378,381,385,386,387,388,391,393,394,397,400,401,404,407,417,419,421,431,432,435,436,438,441,442,443,444,446,447,448,450,453,454,465,471,473,483,491,492,496,503,507,517,521,522,524,525,528,529,531,536,537,539,540,541,546,547,550,553,556,557,565,567,571,577,578,579,580,583,585,586,593,596,600,601,604,608,609,614,618,619,629,634,635,638,641,644,657,658,661,665,666,669,678,679,680,681,684,685,689,690,692,693,696,697,698,699,700,703,705,709,710,711,713,759,822 +0407_00015 10,11,12,13,19,20,21,22,179,180,185,186,187,192,193,194,199,200,201,207,256,258,260,262,284,285,287,309,333,334,336,340,342,345,347,353,356,357,367,371,372,381,382,383,385,406,407,417,431,435,442,447,471,477,491,499,517,521,525,542,543,545,549,553,557,564,565,566,568,571,572,574,575,576,579,583,585,590,591,595,596,600,604,605,607,609,611,615,618,619,620,621,627,632,633,635,638,640,641,642,652,654,656,661,662,663,664,665,667,668,669,678,679,680,681,682,689,690,691,697,698,699,700,701,702,709,710,711,713,715,735,736,741,757,762,778,798,799,804,820,825 +0407_00016 10,11,12,13,19,20,21,22,179,180,185,186,187,192,193,194,200,201,207,256,258,260,262,284,285,287,309,333,334,336,340,342,345,347,353,356,357,367,371,372,382,383,385,406,407,417,431,435,442,447,471,477,491,499,517,521,525,542,543,545,549,553,557,565,566,568,571,572,574,575,576,579,583,585,590,591,595,596,600,604,605,607,609,615,618,619,620,621,627,632,633,635,638,640,641,642,652,654,656,661,663,664,665,667,668,669,678,679,680,681,682,689,690,691,697,698,699,700,701,702,709,710,711,713,715,735,736,741,757,762,778,798,799,804,820,825 +0407_00017 10,11,12,19,20,21,22,179,180,256,284,285,287,309,333,334,340,342,345,347,353,356,357,367,371,372,381,382,383,385,406,407,417,421,431,435,441,442,444,447,453,463,471,491,499,517,521,525,536,538,542,543,549,553,554,557,565,568,571,572,574,575,579,580,582,583,585,591,595,596,600,604,606,607,609,615,618,619,620,635,638,640,641,642,643,652,656,661,663,664,665,667,668,669,672,673,678,679,680,681,682,687,688,689,690,709,710,711,715,778 +0407_00018 10,11,12,13,19,20,21,22,179,180,185,186,187,192,193,194,200,201,207,256,258,260,262,284,285,287,309,333,334,336,340,342,345,347,353,356,357,367,371,372,382,383,385,406,407,417,431,435,442,447,471,477,491,499,517,521,525,542,543,545,549,553,557,565,566,568,571,572,574,575,576,579,583,585,590,591,595,596,600,604,605,607,609,615,618,619,620,621,627,632,633,635,638,640,641,642,652,654,656,661,663,664,665,667,668,669,678,679,680,681,682,689,690,691,697,698,699,700,701,702,709,710,711,713,715,735,736,741,757,762,778,798,799,804,820,825 +0407_00019 10,11,12,19,20,21,179,180,185,186,187,193,256,258,284,285,287,309,333,334,340,342,345,347,353,356,357,367,371,372,382,383,385,406,407,417,431,435,442,447,471,477,491,499,521,525,542,543,545,549,553,557,565,566,568,571,572,574,575,576,579,583,585,590,591,595,596,600,604,605,607,609,615,618,619,620,621,627,632,633,635,638,640,641,642,652,654,656,661,663,664,665,667,668,669,678,679,680,681,682,689,690,691,697,698,699,700,701,702,709,710,711,715,736,741,757,762,778,799,804,820,825 +0407_00020 10,11,12,19,20,21,179,180,185,186,187,193,256,258,284,285,287,309,333,334,340,342,345,347,353,356,357,367,371,372,382,383,385,406,407,417,431,435,442,447,471,477,491,499,517,521,525,542,543,545,549,553,557,565,566,568,571,572,574,575,576,579,583,585,590,591,595,596,600,604,605,607,609,615,618,619,620,621,627,632,633,635,638,640,641,642,652,654,656,661,663,664,665,667,668,669,678,679,680,681,682,689,690,691,697,698,699,700,701,702,709,710,711,715,736,741,757,762,778,799,804,820,825 +0407_00021 10,11,12,19,20,21,22,179,180,256,284,285,287,309,333,334,340,342,345,347,353,356,357,367,371,372,381,382,383,385,406,407,417,421,431,435,441,442,444,447,453,463,471,491,499,517,521,525,536,538,542,543,549,553,554,557,565,568,571,572,574,575,579,580,582,583,585,591,595,596,600,604,606,607,609,615,618,619,620,635,638,640,641,642,643,652,656,661,663,664,665,667,668,669,672,673,678,679,680,681,682,687,688,689,690,709,710,711,715,778 +0407_00022 10,11,12,15,19,20,21,34,144,146,147,179,180,256,257,258,284,285,286,287,294,300,309,333,334,341,345,347,352,353,354,356,357,358,359,367,371,372,377,378,384,385,386,387,388,391,393,394,397,400,401,404,407,409,415,417,419,431,432,435,438,442,443,447,450,454,458,459,460,465,466,469,471,473,474,476,479,482,483,491,496,503,507,517,521,524,525,528,531,532,539,540,546,547,550,553,556,557,565,571,572,577,578,579,583,585,586,593,596,600,601,604,608,609,614,618,619,629,634,635,638,641,642,644,656,657,658,661,665,666,669,678,679,680,681,683,684,689,690,692,697,698,699,703,704,709,710,711,713,759,822 +0407_00023 10,11,12,13,19,20,21,22,179,180,185,186,187,192,193,194,200,201,207,256,258,260,262,284,285,287,309,333,334,336,340,342,345,347,353,356,357,367,371,372,382,383,385,406,407,417,431,435,442,447,471,477,491,499,517,521,525,542,543,545,549,553,557,565,566,568,571,572,574,575,576,579,583,585,590,591,595,596,600,604,605,607,609,615,618,619,620,621,627,632,633,635,638,640,641,642,652,654,656,661,663,664,665,667,668,669,678,679,680,681,682,689,690,691,697,698,699,700,701,702,709,710,711,713,715,735,736,741,757,762,778,798,799,804,820,825 +0407_00024 10,11,12,19,20,21,22,179,180,256,284,285,287,309,333,334,340,342,345,347,353,356,357,367,371,372,375,381,382,383,385,406,407,417,421,431,435,441,442,444,447,453,463,471,477,491,499,517,521,525,536,538,542,543,545,549,553,554,557,565,566,568,571,572,574,575,579,580,582,583,585,590,591,595,596,600,604,605,606,607,609,615,618,619,620,627,631,632,635,638,640,641,642,643,652,656,661,663,664,665,667,668,669,672,673,678,679,680,681,682,687,688,689,690,700,709,710,711,715,736,762,778,799,825 +0407_00025 10,11,12,13,19,20,21,22,179,180,182,186,187,189,193,200,256,257,258,260,284,285,287,309,333,334,340,342,345,347,348,353,356,357,367,368,371,372,381,382,383,385,386,406,407,410,417,421,431,433,435,442,444,447,463,471,477,491,494,499,521,525,536,538,542,543,545,549,553,554,557,564,565,566,568,571,572,574,575,576,579,580,582,583,585,590,591,595,596,598,600,604,605,606,607,609,611,615,618,619,620,621,624,626,627,631,632,633,635,638,640,641,642,643,652,654,656,661,662,663,664,665,667,668,669,672,673,678,679,680,681,682,685,687,689,690,691,693,694,697,698,699,700,701,702,705,706,709,710,711,715,736,741,757,762,778,799,804,820,825 +0407_00026 10,11,12,19,20,21,179,180,256,284,285,287,309,333,334,342,345,353,356,357,371,372,381,382,383,385,407,417,421,431,435,441,442,444,447,453,471,491,499,517,521,525,542,543,545,549,553,554,557,565,568,571,574,575,579,583,585,591,596,600,604,607,609,618,619,620,632,635,638,641,642,652,656,661,664,665,668,669,672,673,678,679,680,681,689,690,700,709,710,711,715,736,762,778,799,825 +0407_00027 10,11,12,19,20,21,179,180,185,186,187,193,256,258,284,285,287,309,333,334,340,342,345,347,353,356,357,367,371,372,382,383,385,406,407,417,431,435,442,447,471,477,491,499,517,521,525,542,543,545,549,553,557,565,566,568,571,572,574,575,576,579,583,585,590,591,595,596,600,604,605,607,609,615,618,619,620,621,627,632,633,635,638,640,641,642,652,654,656,661,663,664,665,667,668,669,678,679,680,681,682,689,690,691,697,698,699,700,701,702,709,710,711,715,736,741,757,762,778,799,804,820,825 +0407_00028 10,11,12,13,19,20,21,22,179,180,182,186,187,189,193,200,256,257,258,260,284,285,287,309,333,334,340,342,345,347,348,353,356,357,367,368,371,372,375,381,382,383,385,386,406,407,410,417,421,431,433,435,442,444,447,463,471,477,491,494,499,521,525,536,538,542,543,545,549,553,554,557,564,565,566,568,571,572,574,575,576,579,580,582,583,585,590,591,595,596,598,600,604,605,606,607,609,611,615,618,619,620,621,624,626,627,631,632,633,635,638,640,641,642,643,652,654,656,661,662,663,664,665,667,668,669,672,673,678,679,680,681,682,685,687,689,690,691,693,694,697,698,699,700,701,702,705,706,709,710,711,715,736,741,757,762,778,799,804,820,825 +0407_00029 10,11,12,19,20,21,179,180,256,284,285,287,309,333,334,342,345,347,353,356,357,367,371,372,375,381,382,383,385,406,407,417,421,431,435,441,442,444,447,453,471,491,494,499,521,525,536,542,543,545,549,553,554,557,565,568,571,574,575,576,579,580,583,585,591,595,596,598,600,604,605,607,609,615,618,619,620,624,632,635,638,640,641,642,652,654,656,661,664,665,667,668,669,672,673,678,679,680,681,682,685,687,689,690,691,693,694,699,700,701,702,705,706,709,710,711,715,736,741,762,778,799,804,825 +0407_00030 10,11,12,13,19,20,21,22,179,180,185,186,187,193,194,200,256,258,260,284,285,287,309,333,334,340,342,345,347,353,356,357,367,371,372,381,382,383,385,406,407,417,421,431,435,441,442,444,447,453,471,477,491,494,499,517,521,525,536,542,543,545,549,553,554,557,565,566,568,571,574,575,576,579,580,583,585,590,591,595,596,598,600,604,605,607,609,615,618,619,620,621,624,627,632,633,635,638,640,641,642,652,654,656,661,663,664,665,667,668,669,672,673,678,679,680,681,682,685,687,689,690,691,693,694,697,698,699,700,701,702,705,706,709,710,711,715,736,741,757,762,778,799,804,820,825 +0407_00031 10,11,12,13,19,20,21,22,179,180,182,186,187,189,193,200,256,257,258,260,284,285,287,309,333,334,340,342,345,347,348,353,356,357,367,368,371,372,375,381,382,383,385,386,406,407,410,417,421,431,433,435,442,444,447,463,471,477,491,494,499,517,521,525,536,538,542,543,545,549,553,554,557,564,565,566,568,571,572,574,575,576,579,580,582,583,585,590,591,595,596,598,600,604,605,606,607,609,611,615,618,619,620,621,624,626,627,631,632,633,635,638,640,641,642,643,652,654,656,661,662,663,664,665,667,668,669,672,673,678,679,680,681,682,685,687,689,690,691,693,694,697,698,699,700,701,702,705,706,709,710,711,715,736,741,757,762,778,799,804,820,825 +0407_00032 10,11,12,13,15,16,17,19,20,21,179,180,184,185,186,191,192,193,256,284,285,286,287,300,309,333,334,340,341,342,345,346,347,352,353,356,357,358,359,360,366,367,371,372,375,376,377,378,380,382,385,387,388,390,391,392,393,394,397,398,400,401,404,407,417,419,421,431,432,435,438,439,440,442,443,444,447,450,451,452,454,465,471,473,483,485,486,488,489,491,495,496,500,503,505,507,520,521,522,524,525,528,531,536,537,539,540,541,546,547,548,550,553,556,557,561,565,567,568,570,571,572,573,577,578,579,581,583,585,586,593,594,596,597,600,601,603,604,608,609,612,614,618,619,629,634,635,637,638,639,640,641,646,648,651,655,657,658,660,661,664,665,666,669,675,678,679,680,681,682,683,684,689,692,697,703,709,710,711,713,717,738,756,771,780,801,819,834 +0407_00033 10,11,12,13,19,20,21,22,179,180,182,186,187,189,193,200,256,257,258,260,284,285,287,309,333,334,340,342,345,347,348,353,356,357,367,368,371,372,375,381,382,383,385,386,406,407,410,417,421,431,433,435,442,444,447,463,471,477,491,494,499,521,525,536,538,542,543,545,549,553,554,557,564,565,566,568,571,572,574,575,576,579,580,582,583,585,590,591,595,596,598,600,604,605,606,607,609,611,615,618,619,620,621,624,626,627,631,632,633,635,638,640,641,642,643,652,654,656,661,662,663,664,665,667,668,669,672,673,678,679,680,681,682,685,687,689,690,691,693,694,697,698,699,700,701,702,705,706,709,710,711,715,736,741,757,762,778,799,804,820,825 +0407_00034 10,11,12,13,19,20,21,22,179,180,185,186,187,193,194,200,256,258,260,284,285,287,309,333,334,340,342,345,347,353,356,357,367,371,372,381,382,383,385,406,407,417,421,431,435,441,442,444,447,453,471,477,491,494,499,521,525,536,542,543,545,549,553,554,557,565,566,568,571,574,575,576,579,580,583,585,590,591,595,596,598,600,604,605,607,609,615,618,619,620,621,624,627,632,633,635,638,640,641,642,652,654,656,661,663,664,665,667,668,669,672,673,678,679,680,681,682,685,687,689,690,691,693,694,697,698,699,700,701,702,705,706,709,710,711,715,736,741,757,762,778,799,804,820,825 +0407_00035 10,11,12,15,19,20,144,146,147,179,180,256,257,258,284,285,286,287,300,309,333,334,340,341,342,345,346,347,352,353,356,357,358,359,366,367,371,372,373,374,377,378,381,385,386,387,388,391,393,394,397,400,401,404,407,417,419,421,431,432,435,436,438,441,442,443,444,446,447,448,450,453,454,463,465,471,473,483,491,492,496,503,507,517,521,522,524,525,528,529,531,536,538,539,540,541,546,547,550,553,556,557,565,568,571,572,577,578,579,580,583,585,586,593,596,600,601,604,608,609,614,618,619,629,634,635,638,641,642,644,656,657,658,661,664,665,666,669,678,679,680,681,683,684,685,689,690,692,693,696,697,698,699,700,703,704,705,709,710,711,713,759,822 +0407_00036 10,11,12,13,19,20,21,22,179,180,182,186,187,193,256,258,284,285,287,309,333,334,340,342,345,347,348,353,356,357,367,368,371,372,381,382,383,385,406,407,417,431,435,442,447,471,477,491,499,517,521,525,542,543,549,553,557,564,565,566,568,571,572,574,575,576,579,583,585,590,591,595,596,600,604,605,607,609,611,615,618,619,620,621,627,633,635,638,640,641,642,652,654,656,661,662,663,664,665,667,668,669,678,679,680,681,682,689,690,691,700,701,702,709,710,711,715,736,741,778,799,804 +0407_00037 10,11,12,13,19,20,21,22,179,180,182,186,187,189,193,200,256,257,258,260,284,285,287,309,333,334,340,342,345,347,348,353,356,357,367,368,371,372,381,382,383,385,386,406,407,410,417,421,431,433,435,441,442,444,447,453,463,471,477,491,494,499,521,525,536,538,542,543,545,549,553,554,557,564,565,566,568,571,572,574,575,576,579,580,582,583,585,589,590,591,595,596,598,600,604,605,606,607,609,611,615,618,619,620,621,624,626,627,631,632,633,635,638,640,641,642,643,652,654,656,661,662,663,664,665,667,668,669,672,673,678,679,680,681,682,685,687,689,690,691,693,694,697,698,699,700,701,702,705,706,709,710,711,715,736,741,757,762,778,799,804,820,825 +0407_00038 10,11,12,13,19,20,21,22,179,180,182,186,187,189,193,200,256,257,258,260,284,285,287,309,333,334,340,342,345,347,348,353,356,357,367,368,371,372,375,381,382,383,385,386,406,407,410,417,421,431,433,435,441,442,444,447,453,463,471,477,491,494,499,521,525,536,538,542,543,545,549,553,554,557,564,565,566,568,571,572,574,575,576,579,580,582,583,585,590,591,595,596,598,600,604,605,606,607,609,611,615,618,619,620,621,624,626,627,631,632,633,635,638,640,641,642,643,652,654,656,661,662,663,664,665,667,668,669,672,673,678,679,680,681,682,685,687,689,690,691,693,694,697,698,699,700,701,702,705,706,709,710,711,715,736,741,757,762,778,799,804,820,825 +0407_00039 10,11,12,13,19,20,21,22,179,180,182,186,187,189,193,200,256,257,258,260,284,285,287,309,333,334,340,342,345,347,348,353,356,357,367,368,371,372,381,382,383,385,386,406,407,410,417,421,431,433,435,442,444,447,463,471,477,491,494,499,521,525,536,538,542,543,545,549,553,554,557,564,565,566,568,571,572,574,575,576,579,580,582,583,585,589,590,591,595,596,598,600,604,605,606,607,609,611,615,618,619,620,621,624,626,627,631,632,633,635,638,640,641,642,643,652,654,656,661,662,663,664,665,667,668,669,672,673,678,679,680,681,682,685,687,689,690,691,693,694,697,698,699,700,701,702,705,706,709,710,711,715,736,741,757,762,778,799,804,820,825 +0407_00040 10,11,12,13,19,20,21,22,179,180,182,186,187,189,193,196,200,207,256,257,258,259,260,262,284,285,287,309,333,334,340,342,345,347,348,353,356,357,367,368,371,372,375,381,382,383,385,386,406,407,410,417,421,431,433,435,437,442,444,447,449,463,471,477,491,494,499,517,521,525,536,538,542,543,545,549,553,554,557,564,565,566,568,571,572,574,575,576,579,580,582,583,585,589,590,591,595,596,598,600,604,605,606,607,609,611,615,618,619,620,621,624,626,627,631,632,633,635,638,640,641,642,643,652,654,656,661,662,663,664,665,667,668,669,672,673,678,679,680,681,682,685,687,689,690,691,693,694,695,697,698,699,700,701,702,705,706,707,709,710,711,713,715,736,741,757,762,778,799,804,820,825 +0407_00041 10,11,12,13,19,20,21,22,179,180,182,186,187,189,193,200,256,257,258,260,284,285,287,309,333,334,340,342,345,347,348,353,356,357,367,368,371,372,375,381,382,383,385,386,406,407,410,417,421,431,433,435,441,442,444,447,453,463,471,477,491,494,499,517,521,525,536,538,542,543,545,549,553,554,557,564,565,566,568,571,572,574,575,576,579,580,582,583,585,590,591,595,596,598,600,604,605,606,607,609,611,615,618,619,620,621,624,626,627,631,632,633,635,638,640,641,642,643,652,654,656,661,662,663,664,665,667,668,669,672,673,678,679,680,681,682,685,687,689,690,691,693,694,697,698,699,700,701,702,705,706,709,710,711,715,736,741,757,762,778,799,804,820,825 +0407_00042 10,11,12,13,19,20,21,22,179,180,182,186,187,189,193,200,256,257,258,260,284,285,287,309,333,334,340,342,345,347,348,353,356,357,367,368,371,372,375,381,382,383,385,386,406,407,410,417,421,431,433,435,441,442,444,447,453,463,471,477,491,494,499,521,525,536,538,542,543,545,549,553,554,557,564,565,566,568,571,572,574,575,576,579,580,582,583,585,590,591,595,596,598,600,604,605,606,607,609,611,615,618,619,620,621,624,626,627,631,632,633,635,638,640,641,642,643,652,654,656,661,662,663,664,665,667,668,669,672,673,678,679,680,681,682,685,687,689,690,691,693,694,697,698,699,700,701,702,705,706,709,710,711,715,736,741,757,762,778,799,804,820,825 +0407_00043 10,11,12,19,20,21,179,180,185,186,187,193,256,258,284,285,287,309,333,334,340,342,345,347,353,356,357,367,371,372,382,383,385,406,407,417,421,431,433,435,442,444,447,463,471,477,491,494,499,517,521,525,536,538,542,543,549,553,554,557,565,566,568,571,572,574,575,576,579,580,582,583,585,590,591,595,596,598,600,604,605,607,609,615,618,619,620,621,624,626,627,633,635,638,640,641,642,643,652,654,656,661,663,664,665,667,668,669,672,678,679,680,681,682,685,689,690,691,693,694,697,698,699,701,702,705,706,709,710,711,715,741,757,778,804,820 +0407_00044 10,11,12,13,19,20,21,22,179,180,182,186,187,189,193,196,200,207,256,257,258,259,260,262,284,285,287,309,333,334,340,342,345,347,348,353,356,357,367,368,371,372,375,381,382,383,385,386,406,407,410,417,421,431,433,435,437,441,442,444,447,449,453,463,471,477,491,494,499,521,525,536,538,542,543,545,549,553,554,557,564,565,566,568,571,572,574,575,576,579,580,582,583,585,589,590,591,595,596,598,600,604,605,606,607,609,611,615,618,619,620,621,624,626,627,631,632,633,635,638,640,641,642,643,652,654,656,661,662,663,664,665,667,668,669,672,673,678,679,680,681,682,685,687,689,690,691,693,694,695,697,698,699,700,701,702,705,706,707,709,710,711,713,715,736,741,757,762,778,799,804,820,825 +0407_00045 10,11,12,13,19,20,21,22,179,180,182,185,186,187,193,200,256,258,284,285,287,309,333,334,340,342,345,347,348,353,356,357,367,368,371,372,381,382,383,385,406,407,417,421,431,433,435,441,442,444,447,453,463,471,477,491,494,499,517,521,525,536,538,542,543,545,549,553,554,557,564,565,566,568,571,572,574,575,576,579,580,582,583,585,590,591,595,596,598,600,604,605,606,607,609,611,615,618,619,620,621,624,626,627,631,632,633,635,638,640,641,642,643,652,654,656,661,662,663,664,665,667,668,669,672,678,679,680,681,682,685,687,689,690,691,693,694,697,698,699,700,701,702,705,706,709,710,711,715,736,741,757,762,778,799,804,820,825 +0407_00046 10,11,12,13,19,20,21,22,179,180,182,186,187,189,193,200,256,257,258,260,284,285,287,309,333,334,340,342,345,347,348,353,356,357,367,368,371,372,381,382,383,385,386,406,407,410,417,421,431,433,435,442,444,447,463,471,477,491,494,499,517,521,525,536,538,542,543,545,549,553,554,557,564,565,566,568,571,572,574,575,576,579,580,582,583,585,589,590,591,595,596,598,600,604,605,606,607,609,611,615,618,619,620,621,624,626,627,631,632,633,635,638,640,641,642,643,652,654,656,661,662,663,664,665,667,668,669,672,673,678,679,680,681,682,685,687,689,690,691,693,694,697,698,699,700,701,702,705,706,709,710,711,715,736,741,757,762,778,799,804,820,825 +0407_00047 10,11,12,13,19,20,21,22,179,180,182,186,187,189,193,200,256,257,258,260,284,285,287,309,333,334,340,342,345,347,348,353,356,357,367,368,371,372,381,382,383,385,386,406,407,410,417,421,431,433,435,442,444,447,463,471,477,491,494,499,517,521,525,536,538,542,543,545,549,553,554,557,564,565,566,568,571,572,574,575,576,579,580,582,583,585,589,590,591,595,596,598,600,604,605,606,607,609,611,615,618,619,620,621,624,626,627,631,632,633,635,638,640,641,642,643,652,654,656,661,662,663,664,665,667,668,669,672,673,678,679,680,681,682,685,687,689,690,691,693,694,697,698,699,700,701,702,705,706,709,710,711,715,736,741,757,762,778,799,804,820,825 +0407_00048 10,11,12,13,19,20,21,22,179,180,182,186,187,189,193,200,256,257,258,260,284,285,287,309,333,334,340,342,345,347,348,353,356,357,367,368,371,372,375,381,382,383,385,386,406,407,410,417,421,431,433,435,441,442,444,447,453,463,471,477,491,494,499,517,521,525,536,538,542,543,545,549,553,554,557,564,565,566,568,571,572,574,575,576,579,580,582,583,585,590,591,595,596,598,600,604,605,606,607,609,611,615,618,619,620,621,624,626,627,631,632,633,635,638,640,641,642,643,652,654,656,661,662,663,664,665,667,668,669,672,673,678,679,680,681,682,685,687,689,690,691,693,694,697,698,699,700,701,702,705,706,709,710,711,715,736,741,757,762,778,799,804,820,825 +0407_00049 10,11,12,13,19,20,21,22,179,180,182,186,187,189,193,200,256,257,258,260,284,285,287,309,333,334,340,342,345,347,348,353,356,357,367,368,371,372,375,381,382,383,385,386,406,407,410,417,421,431,433,435,441,442,444,447,453,463,471,477,491,494,499,521,525,536,538,542,543,545,549,553,554,557,564,565,566,568,571,572,574,575,576,579,580,582,583,585,590,591,595,596,598,600,604,605,606,607,609,611,615,618,619,620,621,624,626,627,631,632,633,635,638,640,641,642,643,652,654,656,661,662,663,664,665,667,668,669,672,673,678,679,680,681,682,685,687,689,690,691,693,694,697,698,699,700,701,702,705,706,709,710,711,715,736,741,757,762,778,799,804,820,825 +0407_00050 10,11,12,13,19,20,21,22,179,180,182,186,187,193,256,258,284,285,287,309,333,334,340,342,345,347,348,353,356,357,367,368,371,372,381,382,383,385,406,407,417,431,435,442,447,471,477,491,499,517,521,525,542,543,549,553,557,564,565,566,568,571,572,574,575,576,579,583,585,590,591,595,596,600,604,605,607,609,611,615,618,619,620,621,627,633,635,638,640,641,642,652,654,656,661,662,663,664,665,667,668,669,678,679,680,681,682,689,690,691,700,701,702,709,710,711,715,736,741,778,799,804 +0407_00051 10,11,12,13,19,20,21,22,179,180,182,186,187,189,193,200,256,257,258,260,284,285,287,309,333,334,340,342,345,347,348,353,356,357,367,368,371,372,375,381,382,383,385,386,406,407,410,417,421,431,433,435,442,444,447,463,471,477,491,494,499,521,525,536,538,542,543,545,549,553,554,557,564,565,566,568,571,572,574,575,576,579,580,582,583,585,589,590,591,595,596,598,600,604,605,606,607,609,611,615,618,619,620,621,624,626,627,631,632,633,635,638,640,641,642,643,652,654,656,661,662,663,664,665,667,668,669,672,673,678,679,680,681,682,685,687,689,690,691,693,694,697,698,699,700,701,702,705,706,709,710,711,715,736,741,757,762,778,799,804,820,825 +0407_00052 10,11,12,19,20,21,22,179,180,182,186,187,189,193,200,256,257,258,259,260,262,284,285,287,309,333,334,342,345,353,356,357,371,372,381,382,383,385,386,406,407,410,417,421,431,433,435,441,442,444,447,453,463,471,477,491,494,499,521,525,536,538,542,543,545,549,553,554,557,565,566,568,571,574,575,576,579,580,582,583,585,590,591,595,596,598,604,605,607,609,615,618,619,620,621,623,624,626,627,631,632,633,635,638,640,641,642,643,652,654,656,661,663,664,665,667,668,669,672,673,678,679,680,681,682,685,687,688,689,690,691,693,694,695,697,698,699,700,701,702,705,706,707,709,710,711,713,715,736,741,756,757,762,778,799,804,819,820,825 +0407_00053 10,11,12,13,19,20,21,22,179,180,182,186,187,189,193,194,200,207,256,257,258,260,262,284,285,287,309,333,334,340,342,345,347,348,353,356,357,367,368,371,372,381,382,383,385,386,406,407,410,417,421,431,433,435,441,442,444,447,453,463,471,477,491,494,499,517,521,525,536,538,542,543,545,549,553,554,557,564,565,566,568,571,572,574,575,576,579,580,582,583,585,590,591,595,596,598,600,604,605,606,607,609,611,615,618,619,620,621,624,626,627,631,632,633,635,638,640,641,642,643,652,654,656,661,662,663,664,665,667,668,669,672,673,678,679,680,681,682,685,687,689,690,691,693,694,697,698,699,700,701,702,705,706,709,710,711,715,736,741,757,762,778,799,804,820,825 +0407_00054 10,11,12,19,20,21,22,179,180,182,186,187,193,256,257,258,260,284,285,287,309,333,334,342,345,353,356,357,371,372,382,383,385,386,406,407,410,417,421,431,433,435,442,444,447,463,471,477,491,494,499,521,525,536,538,542,543,545,549,553,554,557,565,566,568,571,574,575,576,579,580,582,583,585,589,590,591,595,596,598,600,604,605,607,609,615,618,619,620,621,624,626,627,631,632,633,635,638,640,641,642,643,652,654,656,661,663,664,665,667,668,669,672,673,678,679,680,681,682,685,687,689,690,691,693,694,697,698,699,700,701,702,705,706,709,710,711,715,736,741,757,762,778,799,804,820,825 +0407_00055 10,11,12,13,19,20,21,22,179,180,182,186,187,189,193,200,256,257,258,260,284,285,287,309,333,334,340,342,345,347,348,353,356,357,367,368,371,372,381,382,383,385,386,406,407,410,417,421,431,433,435,441,442,444,447,453,463,471,477,491,494,499,517,521,525,536,538,542,543,545,549,553,554,557,564,565,566,568,571,572,574,575,576,579,580,582,583,585,589,590,591,595,596,598,600,604,605,606,607,609,611,615,618,619,620,621,624,626,627,631,633,635,638,640,641,642,643,652,654,656,661,662,663,664,665,667,668,669,672,673,678,679,680,681,682,685,687,689,690,691,693,694,697,698,699,701,702,705,706,709,710,711,715,741,757,778,804,820 +0407_00056 10,11,12,13,19,20,21,22,179,180,182,186,187,189,193,194,200,207,256,257,258,260,262,284,285,287,309,333,334,340,342,345,347,348,353,356,357,367,368,371,372,375,381,382,383,385,386,406,407,410,417,421,431,433,435,441,442,444,447,453,463,471,477,491,494,499,517,521,525,536,538,542,543,545,549,553,554,557,564,565,566,568,571,572,574,575,576,579,580,582,583,585,590,591,595,596,598,600,604,605,606,607,609,611,615,618,619,620,621,624,626,627,631,632,633,635,638,640,641,642,643,652,654,656,661,662,663,664,665,667,668,669,672,673,678,679,680,681,682,685,687,689,690,691,693,694,697,698,699,700,701,702,705,706,709,710,711,715,736,741,757,762,778,799,804,820,825 +0407_00057 10,11,12,13,19,20,21,22,179,180,182,186,187,189,193,200,256,257,258,260,284,285,287,309,333,334,340,342,345,347,348,353,356,357,367,368,371,372,381,382,383,385,386,406,407,410,417,421,431,433,435,442,444,447,463,471,477,491,494,499,517,521,525,536,538,542,543,545,549,553,554,557,564,565,566,568,571,572,574,575,576,579,580,582,583,585,589,590,591,595,596,598,600,604,605,606,607,609,611,615,618,619,620,621,624,626,627,631,633,635,638,640,641,642,643,652,654,656,661,662,663,664,665,667,668,669,672,673,678,679,680,681,682,685,687,689,690,691,693,694,697,698,699,701,702,705,706,709,710,711,715,741,757,778,804,820 +0407_00058 10,11,12,13,19,20,21,22,179,180,182,183,185,186,187,193,200,207,256,258,284,285,287,309,333,334,340,342,345,347,348,353,356,357,367,368,371,372,381,382,383,385,406,407,410,417,421,431,433,435,441,442,444,447,453,463,471,477,491,494,499,517,521,525,536,538,542,543,545,549,553,554,557,564,565,566,568,571,572,574,575,576,579,580,582,583,585,589,590,591,595,596,598,600,604,605,606,607,609,611,615,618,619,620,621,624,626,627,631,632,633,635,638,640,641,642,643,652,656,661,662,663,664,665,667,668,669,672,673,678,679,680,681,682,685,687,689,690,691,693,694,695,697,698,699,700,701,702,705,706,707,709,710,711,715,736,741,757,762,778,799,804,820,825 +0407_00059 10,11,12,13,19,20,21,22,179,180,182,186,187,189,193,200,256,257,258,260,284,285,287,309,333,334,340,342,345,347,348,353,356,357,367,368,371,372,375,381,382,383,385,386,406,407,410,417,421,431,433,435,442,444,447,463,471,477,491,494,499,517,521,525,536,538,542,543,545,549,553,554,557,564,565,566,568,571,572,574,575,576,579,580,582,583,585,589,590,591,595,596,598,600,604,605,606,607,609,611,615,618,619,620,621,624,626,627,631,632,633,635,638,640,641,642,643,652,654,656,661,662,663,664,665,667,668,669,672,673,678,679,680,681,682,685,687,689,690,691,693,694,697,698,699,700,701,702,705,706,709,710,711,715,736,741,757,762,778,799,804,820,825 +0407_00060 10,11,12,13,14,19,20,21,22,179,180,182,186,187,189,193,194,200,207,256,257,258,260,262,284,285,287,309,333,334,340,342,345,347,348,353,356,357,367,368,371,372,375,381,382,383,385,386,406,407,410,417,421,431,433,435,441,442,444,447,453,463,471,477,491,494,499,517,521,525,536,538,542,543,545,549,553,554,557,564,565,566,568,571,572,574,575,576,579,580,582,583,585,590,591,595,596,598,600,604,605,606,607,609,611,615,618,619,620,621,624,626,627,631,632,633,635,638,640,641,642,643,652,654,656,661,662,663,664,665,667,668,669,672,673,678,679,680,681,682,685,687,689,690,691,693,694,697,698,699,700,701,702,705,706,709,710,711,715,736,741,757,762,778,799,804,820,825 +0407_00061 10,11,12,13,19,20,21,22,179,180,182,186,187,189,193,200,256,257,258,260,284,285,287,309,333,334,340,342,345,347,348,353,356,357,367,368,371,372,375,381,382,383,385,386,406,407,410,417,421,431,433,435,442,444,447,463,471,477,491,494,499,521,525,536,538,542,543,545,549,553,554,557,564,565,566,568,571,572,574,575,576,579,580,582,583,585,589,590,591,595,596,598,600,604,605,606,607,609,611,615,618,619,620,621,624,626,627,631,632,633,635,638,640,641,642,643,652,654,656,661,662,663,664,665,667,668,669,672,673,678,679,680,681,682,685,687,689,690,691,693,694,697,698,699,700,701,702,705,706,709,710,711,715,736,741,757,762,778,799,804,820,825 +0407_00062 10,11,12,13,19,20,21,22,179,180,182,186,187,189,193,194,200,207,256,257,258,260,262,284,285,287,309,333,334,340,342,345,347,348,353,356,357,367,368,371,372,375,381,382,383,385,386,406,407,410,417,421,431,433,435,441,442,444,447,453,463,471,477,491,494,499,517,521,525,536,538,542,543,545,549,553,554,557,564,565,566,568,571,572,574,575,576,579,580,582,583,585,590,591,595,596,598,600,604,605,606,607,609,611,615,618,619,620,621,624,626,627,631,632,633,635,638,640,641,642,643,652,654,656,661,662,663,664,665,667,668,669,672,673,678,679,680,681,682,685,687,689,690,691,693,694,697,698,699,700,701,702,705,706,709,710,711,715,736,741,757,762,778,799,804,820,825 +0407_00063 10,11,12,19,20,179,180,186,187,256,258,284,285,287,309,333,334,342,345,353,356,357,371,372,382,383,385,407,417,431,435,442,447,471,491,499,517,521,525,542,543,549,553,557,565,571,574,575,576,579,583,585,591,596,600,604,607,609,618,619,620,635,638,640,641,642,652,654,656,661,665,668,669,678,679,680,681,689,690,691,700,702,709,710,711,715,736,741,778,799,804 +0407_00064 10,11,12,19,20,21,179,183,284,285,287,309,333,334,335,338,342,345,353,375,381,407,417,421,431,433,435,441,442,444,447,453,491,517,525,536,554,557,565,574,580,583,600,618,620,638,641,661,665,668,672,679,680,681,685,687,689,693,709,710,711,712,713 +0407_00065 10,11,12,19,20,21,179,180,256,284,285,287,309,333,334,342,345,347,353,356,357,367,371,372,375,381,382,383,385,406,407,417,421,431,435,441,442,444,447,453,471,491,499,517,521,525,542,543,545,549,553,554,557,565,568,571,574,575,579,583,585,591,595,596,600,604,607,609,615,618,619,620,632,635,638,641,642,652,656,661,664,665,667,668,669,672,673,678,679,680,681,689,690,700,709,710,711,715,736,762,778,799,825 +0407_00066 10,11,12,19,20,21,179,180,182,186,187,193,256,257,258,260,284,285,287,309,333,334,342,345,353,356,357,371,372,382,383,385,386,406,407,410,417,421,431,433,435,442,444,447,463,471,477,491,494,499,517,521,525,536,538,542,543,545,549,553,554,557,565,566,568,571,574,575,576,579,580,582,583,585,589,590,591,595,596,598,600,604,605,607,609,615,618,619,620,621,624,626,627,631,632,633,635,638,640,641,642,643,652,654,656,661,663,664,665,667,668,669,672,673,678,679,680,681,682,685,687,689,690,691,693,694,697,698,699,700,701,702,705,706,709,710,711,715,736,741,757,762,778,799,804,820,825 +0407_00067 10,11,12,13,19,20,21,22,179,180,182,186,187,193,256,257,258,260,284,285,287,309,333,334,342,345,353,356,357,367,371,372,375,382,383,385,386,406,407,410,417,421,431,433,435,442,444,447,463,471,477,491,494,499,521,525,536,538,542,543,545,549,553,554,557,565,566,568,571,574,575,576,579,580,582,583,585,589,590,591,595,596,598,600,604,605,607,609,615,618,619,620,621,624,626,627,631,632,633,635,638,640,641,642,643,652,654,656,661,663,664,665,667,668,669,672,673,678,679,680,681,682,685,687,689,690,691,693,694,697,698,699,700,701,702,705,706,709,710,711,715,736,741,757,762,778,799,804,820,825 +0407_00068 10,11,12,19,20,21,179,180,182,186,187,193,256,257,258,260,284,285,287,309,333,334,342,345,353,356,357,371,372,382,383,385,386,406,407,410,417,421,431,433,435,442,444,447,463,471,477,491,494,499,517,521,525,536,538,542,543,545,549,553,554,557,565,566,568,571,574,575,576,579,580,582,583,585,589,590,591,595,596,598,600,604,605,607,609,615,618,619,620,621,624,626,627,631,632,633,635,638,640,641,642,643,652,654,656,661,663,664,665,667,668,669,672,673,678,679,680,681,682,685,687,689,690,691,693,694,697,698,699,701,702,705,706,709,710,711,715,741,757,778,804,820 +0407_00069 10,11,12,13,19,20,21,179,180,182,186,187,193,256,257,258,260,284,285,287,309,333,334,342,345,353,356,357,367,371,372,375,382,383,385,386,406,407,410,417,421,431,433,435,442,444,447,463,471,477,491,494,499,517,521,525,536,538,542,543,545,549,553,554,557,565,566,568,571,574,575,576,579,580,582,583,585,589,590,591,595,596,598,600,604,605,607,609,615,618,619,620,621,624,626,627,631,632,633,635,638,640,641,642,643,652,654,656,661,663,664,665,667,668,669,672,673,678,679,680,681,682,685,687,689,690,691,693,694,697,698,699,700,701,702,705,706,709,710,711,715,736,741,757,762,778,799,804,820,825 +0407_00070 10,11,12,13,19,20,21,22,179,180,182,186,187,193,256,257,258,260,284,285,287,309,333,334,342,345,353,356,357,367,371,372,375,382,383,385,386,406,407,410,417,421,431,433,435,442,444,447,463,471,477,491,494,499,521,525,536,538,542,543,545,549,553,554,557,565,566,568,571,574,575,576,579,580,582,583,585,589,590,591,595,596,598,600,604,605,607,609,615,618,619,620,621,624,626,627,631,632,633,635,638,640,641,642,643,652,654,656,661,663,664,665,667,668,669,672,673,678,679,680,681,682,685,687,689,690,691,693,694,697,698,699,700,701,702,705,706,709,710,711,715,736,741,757,762,778,799,804,820,825 diff --git a/processed_data/0407/0407_fingerprints_pubchem_isomeric_success.tsv b/processed_data/0407/0407_fingerprints_pubchem_isomeric_success.tsv new file mode 100644 index 000000000..1a23f1935 --- /dev/null +++ b/processed_data/0407/0407_fingerprints_pubchem_isomeric_success.tsv @@ -0,0 +1,71 @@ +id bits.on +0407_00001 10,11,15,16,17,19,20,284,285,286,287,300,309,333,339,341,345,346,352,353,366,376,381,391,394,407,419,421,441,444,451,453,454,488,529,536,537,567,580,583,593,618,638,644,681,684,685,692,696 +0407_00002 10,11,15,19,20,144,146,147,284,285,286,287,300,309,333,339,341,345,346,352,353,366,381,391,393,394,407,421,441,444,453,529,536,537,541,567,580,583,593,603,614,618,638,644,657,660,681,684,685,692,696 +0407_00003 10,11,15,19,20,284,285,286,287,300,309,333,334,336,339,341,345,346,352,353,366,375,381,394,407,421,441,444,453,529,536,537,567,580,618,638,644,709 +0407_00004 10,11,12,15,16,19,20,21,34,284,285,286,287,294,300,309,333,339,341,345,346,350,352,353,354,366,369,381,391,393,394,407,414,421,440,441,444,452,453,529,536,537,541,567,570,580,583,593,603,612,614,618,638,644,646,647,657,660,681,684,685,686,692,694,695,696,703 +0407_00005 10,11,15,16,17,19,20,144,146,147,179,181,182,256,257,258,259,284,285,286,287,300,333,341,352,353,356,358,359,360,366,374,376,377,378,379,380,382,385,387,388,389,390,391,393,394,397,400,401,404,417,419,421,432,438,439,440,442,443,444,448,450,451,452,454,465,473,483,485,486,488,489,492,494,495,496,500,505,507,520,522,524,528,529,531,536,537,539,541,546,548,550,554,556,561,570,573,581,586,594,597,602,603,612,614,622,625,629,637,646,648,651,655,658,674,675 +0407_00006 10,11,12,15,19,20,179,180,256,284,285,286,287,300,309,333,334,339,341,342,345,346,352,353,356,357,366,371,372,381,382,383,385,394,407,417,421,431,435,441,442,444,447,453,471,491,499,517,521,525,529,536,537,542,543,549,553,557,565,567,571,574,575,579,580,583,585,591,593,596,600,604,607,608,609,618,619,620,635,638,641,642,644,652,656,661,665,668,669,678,679,680,681,684,685,689,690,693,697,699,705,709,710,711,715,778 +0407_00007 10,11,15,19,20,284,285,286,287,300,309,333,334,336,339,341,345,346,352,353,366,375,381,394,407,421,441,444,453,529,536,537,567,580,583,593,618,638,644,681,685,709,710 +0407_00008 10,11,12,15,19,20,179,180,256,284,285,286,287,300,309,333,334,339,341,345,346,352,353,356,357,366,371,372,381,385,394,407,417,421,431,435,441,442,444,447,453,471,491,517,521,525,529,536,537,553,557,565,567,571,579,580,583,585,593,596,600,604,608,609,618,619,635,638,641,644,661,665,669,678,679,680,681,684,685,689,690,693,697,699,705,709,710,711 +0407_00009 10,11,12,19,20,21,179,180,185,186,187,193,256,258,284,285,287,309,333,334,340,342,345,347,353,356,357,367,371,372,382,383,385,406,407,417,431,435,442,447,471,477,491,499,521,525,542,543,545,549,553,557,565,566,568,571,572,574,575,576,579,583,585,590,591,595,596,600,604,605,607,609,615,618,619,620,621,627,632,633,635,638,640,641,642,652,654,656,661,663,664,665,667,668,669,678,679,680,681,682,689,690,691,697,698,699,700,701,702,709,710,711,715,736,741,757,762,778,799,804,820,825 +0407_00010 10,11,19,20,21,179,180,256,284,285,287,309,333,334,342,345,353,356,357,371,372,381,382,383,385,407,417,421,431,435,441,442,444,447,453,471,491,494,499,521,525,536,542,543,545,549,553,554,557,565,568,571,574,575,576,579,580,583,585,591,596,598,600,604,607,609,618,619,620,624,632,635,638,640,641,642,652,654,656,661,664,665,668,669,672,673,678,679,680,681,682,685,687,689,690,691,693,694,699,700,702,705,706,709,710,711,715,736,741,762,778,799,804,825 +0407_00011 10,11,12,15,19,20,21,284,285,286,287,300,309,333,334,335,340,342,345,346,347,352,353,366,367,375,381,391,393,394,407,421,440,441,444,452,453,463,529,536,538,541,567,572,580,581,593,614,618,638,639,640,644,646,647,657,660,683,687,709,712 +0407_00012 10,11,12,19,20,21,22,179,180,256,284,285,287,309,333,334,340,342,345,347,353,356,357,367,371,372,381,382,383,385,406,407,417,421,431,435,441,442,444,447,453,463,471,491,499,517,521,525,536,538,542,543,545,549,553,554,557,565,568,571,572,574,575,579,580,582,583,585,591,595,596,600,604,606,607,609,615,618,619,620,632,635,638,640,641,642,643,652,656,661,663,664,665,667,668,669,672,673,678,679,680,681,682,687,688,689,690,700,709,710,711,715,736,762,778,799,825 +0407_00013 10,11,12,13,19,20,21,22,179,180,185,186,187,192,193,194,200,201,207,256,258,260,262,284,285,287,309,333,334,336,340,342,345,347,353,356,357,367,371,372,382,383,385,406,407,417,431,435,442,447,471,477,491,499,517,521,525,542,543,545,549,553,557,565,566,568,571,572,574,575,576,579,583,585,590,591,595,596,600,604,605,607,609,615,618,619,620,621,627,632,633,635,638,640,641,642,652,654,656,661,663,664,665,667,668,669,678,679,680,681,682,689,690,691,697,698,699,700,701,702,709,710,711,713,715,735,736,741,757,762,778,798,799,804,820,825 +0407_00014 10,11,12,15,16,19,20,144,146,147,179,180,256,257,258,284,285,286,287,300,309,333,334,339,341,345,346,352,353,356,357,358,359,366,371,372,373,374,377,378,381,385,386,387,388,391,393,394,397,400,401,404,407,417,419,421,431,432,435,436,438,441,442,443,444,446,447,448,450,453,454,465,471,473,483,491,492,496,503,507,517,521,522,524,525,528,529,531,536,537,539,540,541,546,547,550,553,556,557,565,567,571,577,578,579,580,583,585,586,593,596,600,601,604,608,609,614,618,619,629,634,635,638,641,644,657,658,661,665,666,669,678,679,680,681,684,685,689,690,692,693,696,697,698,699,700,703,705,709,710,711,713,759,822 +0407_00015 10,11,12,13,19,20,21,22,179,180,185,186,187,192,193,194,199,200,201,207,256,258,260,262,284,285,287,309,333,334,336,340,342,345,347,353,356,357,367,371,372,381,382,383,385,406,407,417,431,435,442,447,471,477,491,499,517,521,525,542,543,545,549,553,557,564,565,566,568,571,572,574,575,576,579,583,585,590,591,595,596,600,604,605,607,609,611,615,618,619,620,621,627,632,633,635,638,640,641,642,652,654,656,661,662,663,664,665,667,668,669,678,679,680,681,682,689,690,691,697,698,699,700,701,702,709,710,711,713,715,735,736,741,757,762,778,798,799,804,820,825 +0407_00016 10,11,12,13,19,20,21,22,179,180,185,186,187,192,193,194,200,201,207,256,258,260,262,284,285,287,309,333,334,336,340,342,345,347,353,356,357,367,371,372,382,383,385,406,407,417,431,435,442,447,471,477,491,499,517,521,525,542,543,545,549,553,557,565,566,568,571,572,574,575,576,579,583,585,590,591,595,596,600,604,605,607,609,615,618,619,620,621,627,632,633,635,638,640,641,642,652,654,656,661,663,664,665,667,668,669,678,679,680,681,682,689,690,691,697,698,699,700,701,702,709,710,711,713,715,735,736,741,757,762,778,798,799,804,820,825 +0407_00017 10,11,12,19,20,21,22,179,180,256,284,285,287,309,333,334,340,342,345,347,353,356,357,367,371,372,381,382,383,385,406,407,417,421,431,435,441,442,444,447,453,463,471,491,499,517,521,525,536,538,542,543,549,553,554,557,565,568,571,572,574,575,579,580,582,583,585,591,595,596,600,604,606,607,609,615,618,619,620,635,638,640,641,642,643,652,656,661,663,664,665,667,668,669,672,673,678,679,680,681,682,687,688,689,690,709,710,711,715,778 +0407_00018 10,11,12,13,19,20,21,22,179,180,185,186,187,192,193,194,200,201,207,256,258,260,262,284,285,287,309,333,334,336,340,342,345,347,353,356,357,367,371,372,382,383,385,406,407,417,431,435,442,447,471,477,491,499,517,521,525,542,543,545,549,553,557,565,566,568,571,572,574,575,576,579,583,585,590,591,595,596,600,604,605,607,609,615,618,619,620,621,627,632,633,635,638,640,641,642,652,654,656,661,663,664,665,667,668,669,678,679,680,681,682,689,690,691,697,698,699,700,701,702,709,710,711,713,715,735,736,741,757,762,778,798,799,804,820,825 +0407_00019 10,11,12,19,20,21,179,180,185,186,187,193,256,258,284,285,287,309,333,334,340,342,345,347,353,356,357,367,371,372,382,383,385,406,407,417,431,435,442,447,471,477,491,499,521,525,542,543,545,549,553,557,565,566,568,571,572,574,575,576,579,583,585,590,591,595,596,600,604,605,607,609,615,618,619,620,621,627,632,633,635,638,640,641,642,652,654,656,661,663,664,665,667,668,669,678,679,680,681,682,689,690,691,697,698,699,700,701,702,709,710,711,715,736,741,757,762,778,799,804,820,825 +0407_00020 10,11,12,19,20,21,179,180,185,186,187,193,256,258,284,285,287,309,333,334,340,342,345,347,353,356,357,367,371,372,382,383,385,406,407,417,431,435,442,447,471,477,491,499,517,521,525,542,543,545,549,553,557,565,566,568,571,572,574,575,576,579,583,585,590,591,595,596,600,604,605,607,609,615,618,619,620,621,627,632,633,635,638,640,641,642,652,654,656,661,663,664,665,667,668,669,678,679,680,681,682,689,690,691,697,698,699,700,701,702,709,710,711,715,736,741,757,762,778,799,804,820,825 +0407_00021 10,11,12,19,20,21,22,179,180,256,284,285,287,309,333,334,340,342,345,347,353,356,357,367,371,372,381,382,383,385,406,407,417,421,431,435,441,442,444,447,453,463,471,491,499,517,521,525,536,538,542,543,549,553,554,557,565,568,571,572,574,575,579,580,582,583,585,591,595,596,600,604,606,607,609,615,618,619,620,635,638,640,641,642,643,652,656,661,663,664,665,667,668,669,672,673,678,679,680,681,682,687,688,689,690,709,710,711,715,778 +0407_00022 10,11,12,15,19,20,21,34,144,146,147,179,180,256,257,258,284,285,286,287,294,300,309,333,334,341,345,347,352,353,354,356,357,358,359,367,371,372,377,378,384,385,386,387,388,391,393,394,397,400,401,404,407,409,415,417,419,431,432,435,438,442,443,447,450,454,458,459,460,465,466,469,471,473,474,476,479,482,483,491,496,503,507,517,521,524,525,528,531,532,539,540,546,547,550,553,556,557,565,571,572,577,578,579,583,585,586,593,596,600,601,604,608,609,614,618,619,629,634,635,638,641,642,644,656,657,658,661,665,666,669,678,679,680,681,683,684,689,690,692,697,698,699,703,704,709,710,711,713,759,822 +0407_00023 10,11,12,13,19,20,21,22,179,180,185,186,187,192,193,194,200,201,207,256,258,260,262,284,285,287,309,333,334,336,340,342,345,347,353,356,357,367,371,372,382,383,385,406,407,417,431,435,442,447,471,477,491,499,517,521,525,542,543,545,549,553,557,565,566,568,571,572,574,575,576,579,583,585,590,591,595,596,600,604,605,607,609,615,618,619,620,621,627,632,633,635,638,640,641,642,652,654,656,661,663,664,665,667,668,669,678,679,680,681,682,689,690,691,697,698,699,700,701,702,709,710,711,713,715,735,736,741,757,762,778,798,799,804,820,825 +0407_00024 10,11,12,19,20,21,22,179,180,256,284,285,287,309,333,334,340,342,345,347,353,356,357,367,371,372,375,381,382,383,385,406,407,417,421,431,435,441,442,444,447,453,463,471,477,491,499,517,521,525,536,538,542,543,545,549,553,554,557,565,566,568,571,572,574,575,579,580,582,583,585,590,591,595,596,600,604,605,606,607,609,615,618,619,620,627,631,632,635,638,640,641,642,643,652,656,661,663,664,665,667,668,669,672,673,678,679,680,681,682,687,688,689,690,700,709,710,711,715,736,762,778,799,825 +0407_00025 10,11,12,13,19,20,21,22,179,180,182,186,187,189,193,200,256,257,258,260,284,285,287,309,333,334,340,342,345,347,348,353,356,357,367,368,371,372,381,382,383,385,386,406,407,410,417,421,431,433,435,442,444,447,463,471,477,491,494,499,521,525,536,538,542,543,545,549,553,554,557,564,565,566,568,571,572,574,575,576,579,580,582,583,585,590,591,595,596,598,600,604,605,606,607,609,611,615,618,619,620,621,624,626,627,631,632,633,635,638,640,641,642,643,652,654,656,661,662,663,664,665,667,668,669,672,673,678,679,680,681,682,685,687,689,690,691,693,694,697,698,699,700,701,702,705,706,709,710,711,715,736,741,757,762,778,799,804,820,825 +0407_00026 10,11,12,19,20,21,179,180,256,284,285,287,309,333,334,342,345,353,356,357,371,372,381,382,383,385,407,417,421,431,435,441,442,444,447,453,471,491,499,517,521,525,542,543,545,549,553,554,557,565,568,571,574,575,579,583,585,591,596,600,604,607,609,618,619,620,632,635,638,641,642,652,656,661,664,665,668,669,672,673,678,679,680,681,689,690,700,709,710,711,715,736,762,778,799,825 +0407_00027 10,11,12,19,20,21,179,180,185,186,187,193,256,258,284,285,287,309,333,334,340,342,345,347,353,356,357,367,371,372,382,383,385,406,407,417,431,435,442,447,471,477,491,499,517,521,525,542,543,545,549,553,557,565,566,568,571,572,574,575,576,579,583,585,590,591,595,596,600,604,605,607,609,615,618,619,620,621,627,632,633,635,638,640,641,642,652,654,656,661,663,664,665,667,668,669,678,679,680,681,682,689,690,691,697,698,699,700,701,702,709,710,711,715,736,741,757,762,778,799,804,820,825 +0407_00028 10,11,12,13,19,20,21,22,179,180,182,186,187,189,193,200,256,257,258,260,284,285,287,309,333,334,340,342,345,347,348,353,356,357,367,368,371,372,375,381,382,383,385,386,406,407,410,417,421,431,433,435,442,444,447,463,471,477,491,494,499,521,525,536,538,542,543,545,549,553,554,557,564,565,566,568,571,572,574,575,576,579,580,582,583,585,590,591,595,596,598,600,604,605,606,607,609,611,615,618,619,620,621,624,626,627,631,632,633,635,638,640,641,642,643,652,654,656,661,662,663,664,665,667,668,669,672,673,678,679,680,681,682,685,687,689,690,691,693,694,697,698,699,700,701,702,705,706,709,710,711,715,736,741,757,762,778,799,804,820,825 +0407_00029 10,11,12,19,20,21,179,180,256,284,285,287,309,333,334,342,345,347,353,356,357,367,371,372,375,381,382,383,385,406,407,417,421,431,435,441,442,444,447,453,471,491,494,499,521,525,536,542,543,545,549,553,554,557,565,568,571,574,575,576,579,580,583,585,591,595,596,598,600,604,605,607,609,615,618,619,620,624,632,635,638,640,641,642,652,654,656,661,664,665,667,668,669,672,673,678,679,680,681,682,685,687,689,690,691,693,694,699,700,701,702,705,706,709,710,711,715,736,741,762,778,799,804,825 +0407_00030 10,11,12,13,19,20,21,22,179,180,185,186,187,193,194,200,256,258,260,284,285,287,309,333,334,340,342,345,347,353,356,357,367,371,372,381,382,383,385,406,407,417,421,431,435,441,442,444,447,453,471,477,491,494,499,517,521,525,536,542,543,545,549,553,554,557,565,566,568,571,574,575,576,579,580,583,585,590,591,595,596,598,600,604,605,607,609,615,618,619,620,621,624,627,632,633,635,638,640,641,642,652,654,656,661,663,664,665,667,668,669,672,673,678,679,680,681,682,685,687,689,690,691,693,694,697,698,699,700,701,702,705,706,709,710,711,715,736,741,757,762,778,799,804,820,825 +0407_00031 10,11,12,13,19,20,21,22,179,180,182,186,187,189,193,200,256,257,258,260,284,285,287,309,333,334,340,342,345,347,348,353,356,357,367,368,371,372,375,381,382,383,385,386,406,407,410,417,421,431,433,435,442,444,447,463,471,477,491,494,499,517,521,525,536,538,542,543,545,549,553,554,557,564,565,566,568,571,572,574,575,576,579,580,582,583,585,590,591,595,596,598,600,604,605,606,607,609,611,615,618,619,620,621,624,626,627,631,632,633,635,638,640,641,642,643,652,654,656,661,662,663,664,665,667,668,669,672,673,678,679,680,681,682,685,687,689,690,691,693,694,697,698,699,700,701,702,705,706,709,710,711,715,736,741,757,762,778,799,804,820,825 +0407_00032 10,11,12,13,15,16,17,19,20,21,179,180,184,185,186,191,192,193,256,284,285,286,287,300,309,333,334,340,341,342,345,346,347,352,353,356,357,358,359,360,366,367,371,372,375,376,377,378,380,382,385,387,388,390,391,392,393,394,397,398,400,401,404,407,417,419,421,431,432,435,438,439,440,442,443,444,447,450,451,452,454,465,471,473,483,485,486,488,489,491,495,496,500,503,505,507,520,521,522,524,525,528,531,536,537,539,540,541,546,547,548,550,553,556,557,561,565,567,568,570,571,572,573,577,578,579,581,583,585,586,593,594,596,597,600,601,603,604,608,609,612,614,618,619,629,634,635,637,638,639,640,641,646,648,651,655,657,658,660,661,664,665,666,669,675,678,679,680,681,682,683,684,689,692,697,703,709,710,711,713,717,738,756,771,780,801,819,834 +0407_00033 10,11,12,13,19,20,21,22,179,180,182,186,187,189,193,200,256,257,258,260,284,285,287,309,333,334,340,342,345,347,348,353,356,357,367,368,371,372,375,381,382,383,385,386,406,407,410,417,421,431,433,435,442,444,447,463,471,477,491,494,499,521,525,536,538,542,543,545,549,553,554,557,564,565,566,568,571,572,574,575,576,579,580,582,583,585,590,591,595,596,598,600,604,605,606,607,609,611,615,618,619,620,621,624,626,627,631,632,633,635,638,640,641,642,643,652,654,656,661,662,663,664,665,667,668,669,672,673,678,679,680,681,682,685,687,689,690,691,693,694,697,698,699,700,701,702,705,706,709,710,711,715,736,741,757,762,778,799,804,820,825 +0407_00034 10,11,12,13,19,20,21,22,179,180,185,186,187,193,194,200,256,258,260,284,285,287,309,333,334,340,342,345,347,353,356,357,367,371,372,381,382,383,385,406,407,417,421,431,435,441,442,444,447,453,471,477,491,494,499,521,525,536,542,543,545,549,553,554,557,565,566,568,571,574,575,576,579,580,583,585,590,591,595,596,598,600,604,605,607,609,615,618,619,620,621,624,627,632,633,635,638,640,641,642,652,654,656,661,663,664,665,667,668,669,672,673,678,679,680,681,682,685,687,689,690,691,693,694,697,698,699,700,701,702,705,706,709,710,711,715,736,741,757,762,778,799,804,820,825 +0407_00035 10,11,12,15,19,20,144,146,147,179,180,256,257,258,284,285,286,287,300,309,333,334,340,341,342,345,346,347,352,353,356,357,358,359,366,367,371,372,373,374,377,378,381,385,386,387,388,391,393,394,397,400,401,404,407,417,419,421,431,432,435,436,438,441,442,443,444,446,447,448,450,453,454,463,465,471,473,483,491,492,496,503,507,517,521,522,524,525,528,529,531,536,538,539,540,541,546,547,550,553,556,557,565,568,571,572,577,578,579,580,583,585,586,593,596,600,601,604,608,609,614,618,619,629,634,635,638,641,642,644,656,657,658,661,664,665,666,669,678,679,680,681,683,684,685,689,690,692,693,696,697,698,699,700,703,704,705,709,710,711,713,759,822 +0407_00036 10,11,12,13,19,20,21,22,179,180,182,186,187,193,256,258,284,285,287,309,333,334,340,342,345,347,348,353,356,357,367,368,371,372,381,382,383,385,406,407,417,431,435,442,447,471,477,491,499,517,521,525,542,543,549,553,557,564,565,566,568,571,572,574,575,576,579,583,585,590,591,595,596,600,604,605,607,609,611,615,618,619,620,621,627,633,635,638,640,641,642,652,654,656,661,662,663,664,665,667,668,669,678,679,680,681,682,689,690,691,700,701,702,709,710,711,715,736,741,778,799,804 +0407_00037 10,11,12,13,19,20,21,22,179,180,182,186,187,189,193,200,256,257,258,260,284,285,287,309,333,334,340,342,345,347,348,353,356,357,367,368,371,372,381,382,383,385,386,406,407,410,417,421,431,433,435,441,442,444,447,453,463,471,477,491,494,499,521,525,536,538,542,543,545,549,553,554,557,564,565,566,568,571,572,574,575,576,579,580,582,583,585,589,590,591,595,596,598,600,604,605,606,607,609,611,615,618,619,620,621,624,626,627,631,632,633,635,638,640,641,642,643,652,654,656,661,662,663,664,665,667,668,669,672,673,678,679,680,681,682,685,687,689,690,691,693,694,697,698,699,700,701,702,705,706,709,710,711,715,736,741,757,762,778,799,804,820,825 +0407_00038 10,11,12,13,19,20,21,22,179,180,182,186,187,189,193,200,256,257,258,260,284,285,287,309,333,334,340,342,345,347,348,353,356,357,367,368,371,372,375,381,382,383,385,386,406,407,410,417,421,431,433,435,441,442,444,447,453,463,471,477,491,494,499,521,525,536,538,542,543,545,549,553,554,557,564,565,566,568,571,572,574,575,576,579,580,582,583,585,590,591,595,596,598,600,604,605,606,607,609,611,615,618,619,620,621,624,626,627,631,632,633,635,638,640,641,642,643,652,654,656,661,662,663,664,665,667,668,669,672,673,678,679,680,681,682,685,687,689,690,691,693,694,697,698,699,700,701,702,705,706,709,710,711,715,736,741,757,762,778,799,804,820,825 +0407_00039 10,11,12,13,19,20,21,22,179,180,182,186,187,189,193,200,256,257,258,260,284,285,287,309,333,334,340,342,345,347,348,353,356,357,367,368,371,372,381,382,383,385,386,406,407,410,417,421,431,433,435,442,444,447,463,471,477,491,494,499,521,525,536,538,542,543,545,549,553,554,557,564,565,566,568,571,572,574,575,576,579,580,582,583,585,589,590,591,595,596,598,600,604,605,606,607,609,611,615,618,619,620,621,624,626,627,631,632,633,635,638,640,641,642,643,652,654,656,661,662,663,664,665,667,668,669,672,673,678,679,680,681,682,685,687,689,690,691,693,694,697,698,699,700,701,702,705,706,709,710,711,715,736,741,757,762,778,799,804,820,825 +0407_00040 10,11,12,13,19,20,21,22,179,180,182,186,187,189,193,196,200,207,256,257,258,259,260,262,284,285,287,309,333,334,340,342,345,347,348,353,356,357,367,368,371,372,375,381,382,383,385,386,406,407,410,417,421,431,433,435,437,442,444,447,449,463,471,477,491,494,499,517,521,525,536,538,542,543,545,549,553,554,557,564,565,566,568,571,572,574,575,576,579,580,582,583,585,589,590,591,595,596,598,600,604,605,606,607,609,611,615,618,619,620,621,624,626,627,631,632,633,635,638,640,641,642,643,652,654,656,661,662,663,664,665,667,668,669,672,673,678,679,680,681,682,685,687,689,690,691,693,694,695,697,698,699,700,701,702,705,706,707,709,710,711,713,715,736,741,757,762,778,799,804,820,825 +0407_00041 10,11,12,13,19,20,21,22,179,180,182,186,187,189,193,200,256,257,258,260,284,285,287,309,333,334,340,342,345,347,348,353,356,357,367,368,371,372,375,381,382,383,385,386,406,407,410,417,421,431,433,435,441,442,444,447,453,463,471,477,491,494,499,517,521,525,536,538,542,543,545,549,553,554,557,564,565,566,568,571,572,574,575,576,579,580,582,583,585,590,591,595,596,598,600,604,605,606,607,609,611,615,618,619,620,621,624,626,627,631,632,633,635,638,640,641,642,643,652,654,656,661,662,663,664,665,667,668,669,672,673,678,679,680,681,682,685,687,689,690,691,693,694,697,698,699,700,701,702,705,706,709,710,711,715,736,741,757,762,778,799,804,820,825 +0407_00042 10,11,12,13,19,20,21,22,179,180,182,186,187,189,193,200,256,257,258,260,284,285,287,309,333,334,340,342,345,347,348,353,356,357,367,368,371,372,375,381,382,383,385,386,406,407,410,417,421,431,433,435,441,442,444,447,453,463,471,477,491,494,499,521,525,536,538,542,543,545,549,553,554,557,564,565,566,568,571,572,574,575,576,579,580,582,583,585,590,591,595,596,598,600,604,605,606,607,609,611,615,618,619,620,621,624,626,627,631,632,633,635,638,640,641,642,643,652,654,656,661,662,663,664,665,667,668,669,672,673,678,679,680,681,682,685,687,689,690,691,693,694,697,698,699,700,701,702,705,706,709,710,711,715,736,741,757,762,778,799,804,820,825 +0407_00043 10,11,12,19,20,21,179,180,185,186,187,193,256,258,284,285,287,309,333,334,340,342,345,347,353,356,357,367,371,372,382,383,385,406,407,417,421,431,433,435,442,444,447,463,471,477,491,494,499,517,521,525,536,538,542,543,549,553,554,557,565,566,568,571,572,574,575,576,579,580,582,583,585,590,591,595,596,598,600,604,605,607,609,615,618,619,620,621,624,626,627,633,635,638,640,641,642,643,652,654,656,661,663,664,665,667,668,669,672,678,679,680,681,682,685,689,690,691,693,694,697,698,699,701,702,705,706,709,710,711,715,741,757,778,804,820 +0407_00044 10,11,12,13,19,20,21,22,179,180,182,186,187,189,193,196,200,207,256,257,258,259,260,262,284,285,287,309,333,334,340,342,345,347,348,353,356,357,367,368,371,372,375,381,382,383,385,386,406,407,410,417,421,431,433,435,437,441,442,444,447,449,453,463,471,477,491,494,499,521,525,536,538,542,543,545,549,553,554,557,564,565,566,568,571,572,574,575,576,579,580,582,583,585,589,590,591,595,596,598,600,604,605,606,607,609,611,615,618,619,620,621,624,626,627,631,632,633,635,638,640,641,642,643,652,654,656,661,662,663,664,665,667,668,669,672,673,678,679,680,681,682,685,687,689,690,691,693,694,695,697,698,699,700,701,702,705,706,707,709,710,711,713,715,736,741,757,762,778,799,804,820,825 +0407_00045 10,11,12,13,19,20,21,22,179,180,182,185,186,187,193,200,256,258,284,285,287,309,333,334,340,342,345,347,348,353,356,357,367,368,371,372,381,382,383,385,406,407,417,421,431,433,435,441,442,444,447,453,463,471,477,491,494,499,517,521,525,536,538,542,543,545,549,553,554,557,564,565,566,568,571,572,574,575,576,579,580,582,583,585,590,591,595,596,598,600,604,605,606,607,609,611,615,618,619,620,621,624,626,627,631,632,633,635,638,640,641,642,643,652,654,656,661,662,663,664,665,667,668,669,672,678,679,680,681,682,685,687,689,690,691,693,694,697,698,699,700,701,702,705,706,709,710,711,715,736,741,757,762,778,799,804,820,825 +0407_00046 10,11,12,13,19,20,21,22,179,180,182,186,187,189,193,200,256,257,258,260,284,285,287,309,333,334,340,342,345,347,348,353,356,357,367,368,371,372,381,382,383,385,386,406,407,410,417,421,431,433,435,442,444,447,463,471,477,491,494,499,517,521,525,536,538,542,543,545,549,553,554,557,564,565,566,568,571,572,574,575,576,579,580,582,583,585,589,590,591,595,596,598,600,604,605,606,607,609,611,615,618,619,620,621,624,626,627,631,632,633,635,638,640,641,642,643,652,654,656,661,662,663,664,665,667,668,669,672,673,678,679,680,681,682,685,687,689,690,691,693,694,697,698,699,700,701,702,705,706,709,710,711,715,736,741,757,762,778,799,804,820,825 +0407_00047 10,11,12,13,19,20,21,22,179,180,182,186,187,189,193,200,256,257,258,260,284,285,287,309,333,334,340,342,345,347,348,353,356,357,367,368,371,372,381,382,383,385,386,406,407,410,417,421,431,433,435,442,444,447,463,471,477,491,494,499,517,521,525,536,538,542,543,545,549,553,554,557,564,565,566,568,571,572,574,575,576,579,580,582,583,585,589,590,591,595,596,598,600,604,605,606,607,609,611,615,618,619,620,621,624,626,627,631,632,633,635,638,640,641,642,643,652,654,656,661,662,663,664,665,667,668,669,672,673,678,679,680,681,682,685,687,689,690,691,693,694,697,698,699,700,701,702,705,706,709,710,711,715,736,741,757,762,778,799,804,820,825 +0407_00048 10,11,12,13,19,20,21,22,179,180,182,186,187,189,193,200,256,257,258,260,284,285,287,309,333,334,340,342,345,347,348,353,356,357,367,368,371,372,375,381,382,383,385,386,406,407,410,417,421,431,433,435,441,442,444,447,453,463,471,477,491,494,499,517,521,525,536,538,542,543,545,549,553,554,557,564,565,566,568,571,572,574,575,576,579,580,582,583,585,590,591,595,596,598,600,604,605,606,607,609,611,615,618,619,620,621,624,626,627,631,632,633,635,638,640,641,642,643,652,654,656,661,662,663,664,665,667,668,669,672,673,678,679,680,681,682,685,687,689,690,691,693,694,697,698,699,700,701,702,705,706,709,710,711,715,736,741,757,762,778,799,804,820,825 +0407_00049 10,11,12,13,19,20,21,22,179,180,182,186,187,189,193,200,256,257,258,260,284,285,287,309,333,334,340,342,345,347,348,353,356,357,367,368,371,372,375,381,382,383,385,386,406,407,410,417,421,431,433,435,441,442,444,447,453,463,471,477,491,494,499,521,525,536,538,542,543,545,549,553,554,557,564,565,566,568,571,572,574,575,576,579,580,582,583,585,590,591,595,596,598,600,604,605,606,607,609,611,615,618,619,620,621,624,626,627,631,632,633,635,638,640,641,642,643,652,654,656,661,662,663,664,665,667,668,669,672,673,678,679,680,681,682,685,687,689,690,691,693,694,697,698,699,700,701,702,705,706,709,710,711,715,736,741,757,762,778,799,804,820,825 +0407_00050 10,11,12,13,19,20,21,22,179,180,182,186,187,193,256,258,284,285,287,309,333,334,340,342,345,347,348,353,356,357,367,368,371,372,381,382,383,385,406,407,417,431,435,442,447,471,477,491,499,517,521,525,542,543,549,553,557,564,565,566,568,571,572,574,575,576,579,583,585,590,591,595,596,600,604,605,607,609,611,615,618,619,620,621,627,633,635,638,640,641,642,652,654,656,661,662,663,664,665,667,668,669,678,679,680,681,682,689,690,691,700,701,702,709,710,711,715,736,741,778,799,804 +0407_00051 10,11,12,13,19,20,21,22,179,180,182,186,187,189,193,200,256,257,258,260,284,285,287,309,333,334,340,342,345,347,348,353,356,357,367,368,371,372,375,381,382,383,385,386,406,407,410,417,421,431,433,435,442,444,447,463,471,477,491,494,499,521,525,536,538,542,543,545,549,553,554,557,564,565,566,568,571,572,574,575,576,579,580,582,583,585,589,590,591,595,596,598,600,604,605,606,607,609,611,615,618,619,620,621,624,626,627,631,632,633,635,638,640,641,642,643,652,654,656,661,662,663,664,665,667,668,669,672,673,678,679,680,681,682,685,687,689,690,691,693,694,697,698,699,700,701,702,705,706,709,710,711,715,736,741,757,762,778,799,804,820,825 +0407_00052 10,11,12,19,20,21,22,179,180,182,186,187,189,193,200,256,257,258,259,260,262,284,285,287,309,333,334,342,345,353,356,357,371,372,381,382,383,385,386,406,407,410,417,421,431,433,435,441,442,444,447,453,463,471,477,491,494,499,521,525,536,538,542,543,545,549,553,554,557,565,566,568,571,574,575,576,579,580,582,583,585,590,591,595,596,598,604,605,607,609,615,618,619,620,621,623,624,626,627,631,632,633,635,638,640,641,642,643,652,654,656,661,663,664,665,667,668,669,672,673,678,679,680,681,682,685,687,688,689,690,691,693,694,695,697,698,699,700,701,702,705,706,707,709,710,711,713,715,736,741,756,757,762,778,799,804,819,820,825 +0407_00053 10,11,12,13,19,20,21,22,179,180,182,186,187,189,193,194,200,207,256,257,258,260,262,284,285,287,309,333,334,340,342,345,347,348,353,356,357,367,368,371,372,381,382,383,385,386,406,407,410,417,421,431,433,435,441,442,444,447,453,463,471,477,491,494,499,517,521,525,536,538,542,543,545,549,553,554,557,564,565,566,568,571,572,574,575,576,579,580,582,583,585,590,591,595,596,598,600,604,605,606,607,609,611,615,618,619,620,621,624,626,627,631,632,633,635,638,640,641,642,643,652,654,656,661,662,663,664,665,667,668,669,672,673,678,679,680,681,682,685,687,689,690,691,693,694,697,698,699,700,701,702,705,706,709,710,711,715,736,741,757,762,778,799,804,820,825 +0407_00054 10,11,12,19,20,21,22,179,180,182,186,187,193,256,257,258,260,284,285,287,309,333,334,342,345,353,356,357,371,372,382,383,385,386,406,407,410,417,421,431,433,435,442,444,447,463,471,477,491,494,499,521,525,536,538,542,543,545,549,553,554,557,565,566,568,571,574,575,576,579,580,582,583,585,589,590,591,595,596,598,600,604,605,607,609,615,618,619,620,621,624,626,627,631,632,633,635,638,640,641,642,643,652,654,656,661,663,664,665,667,668,669,672,673,678,679,680,681,682,685,687,689,690,691,693,694,697,698,699,700,701,702,705,706,709,710,711,715,736,741,757,762,778,799,804,820,825 +0407_00055 10,11,12,13,19,20,21,22,179,180,182,186,187,189,193,200,256,257,258,260,284,285,287,309,333,334,340,342,345,347,348,353,356,357,367,368,371,372,381,382,383,385,386,406,407,410,417,421,431,433,435,441,442,444,447,453,463,471,477,491,494,499,517,521,525,536,538,542,543,545,549,553,554,557,564,565,566,568,571,572,574,575,576,579,580,582,583,585,589,590,591,595,596,598,600,604,605,606,607,609,611,615,618,619,620,621,624,626,627,631,633,635,638,640,641,642,643,652,654,656,661,662,663,664,665,667,668,669,672,673,678,679,680,681,682,685,687,689,690,691,693,694,697,698,699,701,702,705,706,709,710,711,715,741,757,778,804,820 +0407_00056 10,11,12,13,19,20,21,22,179,180,182,186,187,189,193,194,200,207,256,257,258,260,262,284,285,287,309,333,334,340,342,345,347,348,353,356,357,367,368,371,372,375,381,382,383,385,386,406,407,410,417,421,431,433,435,441,442,444,447,453,463,471,477,491,494,499,517,521,525,536,538,542,543,545,549,553,554,557,564,565,566,568,571,572,574,575,576,579,580,582,583,585,590,591,595,596,598,600,604,605,606,607,609,611,615,618,619,620,621,624,626,627,631,632,633,635,638,640,641,642,643,652,654,656,661,662,663,664,665,667,668,669,672,673,678,679,680,681,682,685,687,689,690,691,693,694,697,698,699,700,701,702,705,706,709,710,711,715,736,741,757,762,778,799,804,820,825 +0407_00057 10,11,12,13,19,20,21,22,179,180,182,186,187,189,193,200,256,257,258,260,284,285,287,309,333,334,340,342,345,347,348,353,356,357,367,368,371,372,381,382,383,385,386,406,407,410,417,421,431,433,435,442,444,447,463,471,477,491,494,499,517,521,525,536,538,542,543,545,549,553,554,557,564,565,566,568,571,572,574,575,576,579,580,582,583,585,589,590,591,595,596,598,600,604,605,606,607,609,611,615,618,619,620,621,624,626,627,631,633,635,638,640,641,642,643,652,654,656,661,662,663,664,665,667,668,669,672,673,678,679,680,681,682,685,687,689,690,691,693,694,697,698,699,701,702,705,706,709,710,711,715,741,757,778,804,820 +0407_00058 10,11,12,13,19,20,21,22,179,180,182,183,185,186,187,193,200,207,256,258,284,285,287,309,333,334,340,342,345,347,348,353,356,357,367,368,371,372,381,382,383,385,406,407,410,417,421,431,433,435,441,442,444,447,453,463,471,477,491,494,499,517,521,525,536,538,542,543,545,549,553,554,557,564,565,566,568,571,572,574,575,576,579,580,582,583,585,589,590,591,595,596,598,600,604,605,606,607,609,611,615,618,619,620,621,624,626,627,631,632,633,635,638,640,641,642,643,652,656,661,662,663,664,665,667,668,669,672,673,678,679,680,681,682,685,687,689,690,691,693,694,695,697,698,699,700,701,702,705,706,707,709,710,711,715,736,741,757,762,778,799,804,820,825 +0407_00059 10,11,12,13,19,20,21,22,179,180,182,186,187,189,193,200,256,257,258,260,284,285,287,309,333,334,340,342,345,347,348,353,356,357,367,368,371,372,375,381,382,383,385,386,406,407,410,417,421,431,433,435,442,444,447,463,471,477,491,494,499,517,521,525,536,538,542,543,545,549,553,554,557,564,565,566,568,571,572,574,575,576,579,580,582,583,585,589,590,591,595,596,598,600,604,605,606,607,609,611,615,618,619,620,621,624,626,627,631,632,633,635,638,640,641,642,643,652,654,656,661,662,663,664,665,667,668,669,672,673,678,679,680,681,682,685,687,689,690,691,693,694,697,698,699,700,701,702,705,706,709,710,711,715,736,741,757,762,778,799,804,820,825 +0407_00060 10,11,12,13,14,19,20,21,22,179,180,182,186,187,189,193,194,200,207,256,257,258,260,262,284,285,287,309,333,334,340,342,345,347,348,353,356,357,367,368,371,372,375,381,382,383,385,386,406,407,410,417,421,431,433,435,441,442,444,447,453,463,471,477,491,494,499,517,521,525,536,538,542,543,545,549,553,554,557,564,565,566,568,571,572,574,575,576,579,580,582,583,585,590,591,595,596,598,600,604,605,606,607,609,611,615,618,619,620,621,624,626,627,631,632,633,635,638,640,641,642,643,652,654,656,661,662,663,664,665,667,668,669,672,673,678,679,680,681,682,685,687,689,690,691,693,694,697,698,699,700,701,702,705,706,709,710,711,715,736,741,757,762,778,799,804,820,825 +0407_00061 10,11,12,13,19,20,21,22,179,180,182,186,187,189,193,200,256,257,258,260,284,285,287,309,333,334,340,342,345,347,348,353,356,357,367,368,371,372,375,381,382,383,385,386,406,407,410,417,421,431,433,435,442,444,447,463,471,477,491,494,499,521,525,536,538,542,543,545,549,553,554,557,564,565,566,568,571,572,574,575,576,579,580,582,583,585,589,590,591,595,596,598,600,604,605,606,607,609,611,615,618,619,620,621,624,626,627,631,632,633,635,638,640,641,642,643,652,654,656,661,662,663,664,665,667,668,669,672,673,678,679,680,681,682,685,687,689,690,691,693,694,697,698,699,700,701,702,705,706,709,710,711,715,736,741,757,762,778,799,804,820,825 +0407_00062 10,11,12,13,19,20,21,22,179,180,182,186,187,189,193,194,200,207,256,257,258,260,262,284,285,287,309,333,334,340,342,345,347,348,353,356,357,367,368,371,372,375,381,382,383,385,386,406,407,410,417,421,431,433,435,441,442,444,447,453,463,471,477,491,494,499,517,521,525,536,538,542,543,545,549,553,554,557,564,565,566,568,571,572,574,575,576,579,580,582,583,585,590,591,595,596,598,600,604,605,606,607,609,611,615,618,619,620,621,624,626,627,631,632,633,635,638,640,641,642,643,652,654,656,661,662,663,664,665,667,668,669,672,673,678,679,680,681,682,685,687,689,690,691,693,694,697,698,699,700,701,702,705,706,709,710,711,715,736,741,757,762,778,799,804,820,825 +0407_00063 10,11,12,19,20,179,180,186,187,256,258,284,285,287,309,333,334,342,345,353,356,357,371,372,382,383,385,407,417,431,435,442,447,471,491,499,517,521,525,542,543,549,553,557,565,571,574,575,576,579,583,585,591,596,600,604,607,609,618,619,620,635,638,640,641,642,652,654,656,661,665,668,669,678,679,680,681,689,690,691,700,702,709,710,711,715,736,741,778,799,804 +0407_00064 10,11,12,19,20,21,179,183,284,285,287,309,333,334,335,338,342,345,353,375,381,407,417,421,431,433,435,441,442,444,447,453,491,517,525,536,554,557,565,574,580,583,600,618,620,638,641,661,665,668,672,679,680,681,685,687,689,693,709,710,711,712,713 +0407_00065 10,11,12,19,20,21,179,180,256,284,285,287,309,333,334,342,345,347,353,356,357,367,371,372,375,381,382,383,385,406,407,417,421,431,435,441,442,444,447,453,471,491,499,517,521,525,542,543,545,549,553,554,557,565,568,571,574,575,579,583,585,591,595,596,600,604,607,609,615,618,619,620,632,635,638,641,642,652,656,661,664,665,667,668,669,672,673,678,679,680,681,689,690,700,709,710,711,715,736,762,778,799,825 +0407_00066 10,11,12,19,20,21,179,180,182,186,187,193,256,257,258,260,284,285,287,309,333,334,342,345,353,356,357,371,372,382,383,385,386,406,407,410,417,421,431,433,435,442,444,447,463,471,477,491,494,499,517,521,525,536,538,542,543,545,549,553,554,557,565,566,568,571,574,575,576,579,580,582,583,585,589,590,591,595,596,598,600,604,605,607,609,615,618,619,620,621,624,626,627,631,632,633,635,638,640,641,642,643,652,654,656,661,663,664,665,667,668,669,672,673,678,679,680,681,682,685,687,689,690,691,693,694,697,698,699,700,701,702,705,706,709,710,711,715,736,741,757,762,778,799,804,820,825 +0407_00067 10,11,12,13,19,20,21,22,179,180,182,186,187,193,256,257,258,260,284,285,287,309,333,334,342,345,353,356,357,367,371,372,375,382,383,385,386,406,407,410,417,421,431,433,435,442,444,447,463,471,477,491,494,499,521,525,536,538,542,543,545,549,553,554,557,565,566,568,571,574,575,576,579,580,582,583,585,589,590,591,595,596,598,600,604,605,607,609,615,618,619,620,621,624,626,627,631,632,633,635,638,640,641,642,643,652,654,656,661,663,664,665,667,668,669,672,673,678,679,680,681,682,685,687,689,690,691,693,694,697,698,699,700,701,702,705,706,709,710,711,715,736,741,757,762,778,799,804,820,825 +0407_00068 10,11,12,19,20,21,179,180,182,186,187,193,256,257,258,260,284,285,287,309,333,334,342,345,353,356,357,371,372,382,383,385,386,406,407,410,417,421,431,433,435,442,444,447,463,471,477,491,494,499,517,521,525,536,538,542,543,545,549,553,554,557,565,566,568,571,574,575,576,579,580,582,583,585,589,590,591,595,596,598,600,604,605,607,609,615,618,619,620,621,624,626,627,631,632,633,635,638,640,641,642,643,652,654,656,661,663,664,665,667,668,669,672,673,678,679,680,681,682,685,687,689,690,691,693,694,697,698,699,701,702,705,706,709,710,711,715,741,757,778,804,820 +0407_00069 10,11,12,13,19,20,21,179,180,182,186,187,193,256,257,258,260,284,285,287,309,333,334,342,345,353,356,357,367,371,372,375,382,383,385,386,406,407,410,417,421,431,433,435,442,444,447,463,471,477,491,494,499,517,521,525,536,538,542,543,545,549,553,554,557,565,566,568,571,574,575,576,579,580,582,583,585,589,590,591,595,596,598,600,604,605,607,609,615,618,619,620,621,624,626,627,631,632,633,635,638,640,641,642,643,652,654,656,661,663,664,665,667,668,669,672,673,678,679,680,681,682,685,687,689,690,691,693,694,697,698,699,700,701,702,705,706,709,710,711,715,736,741,757,762,778,799,804,820,825 +0407_00070 10,11,12,13,19,20,21,22,179,180,182,186,187,193,256,257,258,260,284,285,287,309,333,334,342,345,353,356,357,367,371,372,375,382,383,385,386,406,407,410,417,421,431,433,435,442,444,447,463,471,477,491,494,499,521,525,536,538,542,543,545,549,553,554,557,565,566,568,571,574,575,576,579,580,582,583,585,589,590,591,595,596,598,600,604,605,607,609,615,618,619,620,621,624,626,627,631,632,633,635,638,640,641,642,643,652,654,656,661,663,664,665,667,668,669,672,673,678,679,680,681,682,685,687,689,690,691,693,694,697,698,699,700,701,702,705,706,709,710,711,715,736,741,757,762,778,799,804,820,825 diff --git a/processed_data/0407/0407_gradient.tsv b/processed_data/0407/0407_gradient.tsv new file mode 100644 index 000000000..5f7ea2acd --- /dev/null +++ b/processed_data/0407/0407_gradient.tsv @@ -0,0 +1,7 @@ +t [min] flow rate [ml/min] A [%] B [%] +0 0.28 100 0 +1 0.28 100 0 +3 0.28 90 10 +18 0.28 60 40 +21 0.28 0 100 +25.5 0.28 0 100 diff --git a/processed_data/0407/0407_info.tsv b/processed_data/0407/0407_info.tsv new file mode 100644 index 000000000..85793d99f --- /dev/null +++ b/processed_data/0407/0407_info.tsv @@ -0,0 +1,2 @@ +id url source comment authors name missing information mail +0407 10.1021/acs.jafc.0c00879 Submitted by Fangyuan Sun Panagiotis Arapitsas,Maurizio Ugliano,Matteo Marangon,Paola Piombino,Luca Rolle,Vincenzo Gerbi,Andrea Versari,Fulvio Mattivi ROASMI_33 diff --git a/processed_data/0407/0407_metadata.tsv b/processed_data/0407/0407_metadata.tsv new file mode 100644 index 000000000..893bcf76e --- /dev/null +++ b/processed_data/0407/0407_metadata.tsv @@ -0,0 +1,2 @@ +id column.name column.usp.code column.length column.id column.particle.size column.temperature column.flowrate column.t0 eluent.A.h2o eluent.A.meoh eluent.A.acn eluent.A.iproh eluent.A.acetone eluent.A.hex eluent.A.chcl3 eluent.A.ch2cl2 eluent.A.hept eluent.A.formic eluent.A.formic.unit eluent.A.acetic eluent.A.acetic.unit eluent.A.trifluoroacetic eluent.A.trifluoroacetic.unit eluent.A.phosphor eluent.A.phosphor.unit eluent.A.nh4ac eluent.A.nh4ac.unit eluent.A.nh4form eluent.A.nh4form.unit eluent.A.nh4carb eluent.A.nh4carb.unit eluent.A.nh4bicarb eluent.A.nh4bicarb.unit eluent.A.nh4f eluent.A.nh4f.unit eluent.A.nh4oh eluent.A.nh4oh.unit eluent.A.trieth eluent.A.trieth.unit eluent.A.triprop eluent.A.triprop.unit eluent.A.tribut eluent.A.tribut.unit eluent.A.nndimethylhex eluent.A.nndimethylhex.unit eluent.A.medronic eluent.A.medronic.unit eluent.A.pH eluent.B.h2o eluent.B.meoh eluent.B.acn eluent.B.iproh eluent.B.acetone eluent.B.hex eluent.B.chcl3 eluent.B.ch2cl2 eluent.B.hept eluent.B.formic eluent.B.formic.unit eluent.B.acetic eluent.B.acetic.unit eluent.B.trifluoroacetic eluent.B.trifluoroacetic.unit eluent.B.phosphor eluent.B.phosphor.unit eluent.B.nh4ac eluent.B.nh4ac.unit eluent.B.nh4form eluent.B.nh4form.unit eluent.B.nh4carb eluent.B.nh4carb.unit eluent.B.nh4bicarb eluent.B.nh4bicarb.unit eluent.B.nh4f eluent.B.nh4f.unit eluent.B.nh4oh eluent.B.nh4oh.unit eluent.B.trieth eluent.B.trieth.unit eluent.B.triprop eluent.B.triprop.unit eluent.B.tribut eluent.B.tribut.unit eluent.B.nndimethylhex eluent.B.nndimethylhex.unit eluent.B.medronic eluent.B.medronic.unit eluent.B.pH eluent.C.h2o eluent.C.meoh eluent.C.acn eluent.C.iproh eluent.C.acetone eluent.C.hex eluent.C.chcl3 eluent.C.ch2cl2 eluent.C.hept eluent.C.formic eluent.C.formic.unit eluent.C.acetic eluent.C.acetic.unit eluent.C.trifluoroacetic eluent.C.trifluoroacetic.unit eluent.C.phosphor eluent.C.phosphor.unit eluent.C.nh4ac eluent.C.nh4ac.unit eluent.C.nh4form eluent.C.nh4form.unit eluent.C.nh4carb eluent.C.nh4carb.unit eluent.C.nh4bicarb eluent.C.nh4bicarb.unit eluent.C.nh4f eluent.C.nh4f.unit eluent.C.nh4oh eluent.C.nh4oh.unit eluent.C.trieth eluent.C.trieth.unit eluent.C.triprop eluent.C.triprop.unit eluent.C.tribut eluent.C.tribut.unit eluent.C.nndimethylhex eluent.C.nndimethylhex.unit eluent.C.medronic eluent.C.medronic.unit eluent.C.pH eluent.D.h2o eluent.D.meoh eluent.D.acn eluent.D.iproh eluent.D.acetone eluent.D.hex eluent.D.chcl3 eluent.D.ch2cl2 eluent.D.hept eluent.D.formic eluent.D.formic.unit eluent.D.acetic eluent.D.acetic.unit eluent.D.trifluoroacetic eluent.D.trifluoroacetic.unit eluent.D.phosphor eluent.D.phosphor.unit eluent.D.nh4ac eluent.D.nh4ac.unit eluent.D.nh4form eluent.D.nh4form.unit eluent.D.nh4carb eluent.D.nh4carb.unit eluent.D.nh4bicarb eluent.D.nh4bicarb.unit eluent.D.nh4f eluent.D.nh4f.unit eluent.D.nh4oh eluent.D.nh4oh.unit eluent.D.trieth eluent.D.trieth.unit eluent.D.triprop eluent.D.triprop.unit eluent.D.tribut eluent.D.tribut.unit eluent.D.nndimethylhex eluent.D.nndimethylhex.unit eluent.D.medronic eluent.D.medronic.unit eluent.D.pH gradient.start.A gradient.start.B gradient.start.C gradient.start.D gradient.end.A gradient.end.B gradient.end.C gradient.end.D +0407 Waters ACQUITY UPLC HSS T3 L1 150 2.1 1.8 40 0.28 1.18125 100 0 0 0 0 0 0 0 0 0.1 % 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 100 0 0 0 0 0 0 0 0.1 % 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 100 0 0 0 0 100 0 0 diff --git a/processed_data/0407/0407_report_canonical.pdf b/processed_data/0407/0407_report_canonical.pdf new file mode 100644 index 000000000..0a1424582 Binary files /dev/null and b/processed_data/0407/0407_report_canonical.pdf differ diff --git a/processed_data/0407/0407_report_isomeric.pdf b/processed_data/0407/0407_report_isomeric.pdf new file mode 100644 index 000000000..8040af902 Binary files /dev/null and b/processed_data/0407/0407_report_isomeric.pdf differ diff --git a/processed_data/0407/0407_rtdata_canonical_success.tsv b/processed_data/0407/0407_rtdata_canonical_success.tsv new file mode 100644 index 000000000..1b89dc1b2 --- /dev/null +++ b/processed_data/0407/0407_rtdata_canonical_success.tsv @@ -0,0 +1,71 @@ +id name formula rt smiles.std inchi.std inchikey.std classyfire.kingdom classyfire.superclass classyfire.class classyfire.subclass classyfire.level5 classyfire.level6 comment +0407_00001 C6H14N4O2 1.2 C(CC(C(=O)O)N)CN=C(N)N InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10) ODKSFYDXXFIFQN-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0407_00002 C5H9NO2 1.49 C1CC(NC1)C(=O)O InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8) ONIBWKKTOPOVIA-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0407_00003 C5H11NO2 2.07 CC(C)C(C(=O)O)N InChI=1S/C5H11NO2/c1-3(2)4(6)5(7)8/h3-4H,6H2,1-2H3,(H,7,8) KZSNJWFQEVHDMF-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0407_00004 C10H17N3O6S 2.46 C(CC(=O)NC(CS)C(=O)NCC(=O)O)C(C(=O)O)N InChI=1S/C10H17N3O6S/c11-5(10(18)19)1-2-7(14)13-6(4-20)9(17)12-3-8(15)16/h5-6,20H,1-4,11H2,(H,12,17)(H,13,14)(H,15,16)(H,18,19) RWSXRVCMGQZWBV-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Peptides (CHEMONTID:0000348) Oligopeptides (CHEMONTID:0004831) +0407_00005 C5H4N4O2 3.94 C1=NC2=C(N1)C(=O)NC(=O)N2 InChI=1S/C5H4N4O2/c10-4-2-3(7-1-6-2)8-5(11)9-4/h1H,(H3,6,7,8,9,10,11) LRFVTYWOQMYALW-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Imidazopyrimidines (CHEMONTID:0001797) Purines and purine derivatives (CHEMONTID:0000245) Xanthines (CHEMONTID:0000247) NA (NA) +0407_00006 C9H11NO3 4.05 C1=CC(=CC=C1CC(C(=O)O)N)O InChI=1S/C9H11NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13) OUYCCCASQSFEME-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0407_00007 C6H13NO2 4.21 CC(C)CC(C(=O)O)N InChI=1S/C6H13NO2/c1-4(2)3-5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9) ROHFNLRQFUQHCH-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0407_00008 C9H11NO2 5.95 C1=CC=C(C=C1)CC(C(=O)O)N InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12) COLNVLDHVKWLRT-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0407_00009 C15H14O7 6.46 C1C(C(OC2=CC(=CC(=C21)O)O)C3=CC(=C(C(=C3)O)O)O)O InChI=1S/C15H14O7/c16-7-3-9(17)8-5-12(20)15(22-13(8)4-7)6-1-10(18)14(21)11(19)2-6/h1-4,12,15-21H,5H2 XMOCLSLCDHWDHP-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Flavonoids (CHEMONTID:0000334) Flavans (CHEMONTID:0000337) Flavan-3-ols (CHEMONTID:0003012) Catechins (CHEMONTID:0001584) +0407_00010 C7H6O5 6.83 C1=C(C=C(C(=C1O)O)O)C(=O)O InChI=1S/C7H6O5/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1-2,8-10H,(H,11,12) LNTHITQWFMADLM-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Benzoic acids and derivatives (CHEMONTID:0000176) Hydroxybenzoic acid derivatives (CHEMONTID:0001248) Gallic acid and derivatives (CHEMONTID:0001251) +0407_00011 C9H17NO5 7.04 CC(C)(CO)C(C(=O)NCCC(=O)O)O InChI=1S/C9H17NO5/c1-9(2,5-11)7(14)8(15)10-4-3-6(12)13/h7,11,14H,3-5H2,1-2H3,(H,10,15)(H,12,13) GHOKWGTUZJEAQD-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Beta amino acids and derivatives (CHEMONTID:0001878) +0407_00012 C13H12O9 7.71 C1=CC(=C(C=C1C=CC(=O)OC(C(C(=O)O)O)C(=O)O)O)O InChI=1S/C13H12O9/c14-7-3-1-6(5-8(7)15)2-4-9(16)22-11(13(20)21)10(17)12(18)19/h1-5,10-11,14-15,17H,(H,18,19)(H,20,21) SWGKAHCIOQPKFW-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Cinnamic acids and derivatives (CHEMONTID:0000476) Hydroxycinnamic acids and derivatives (CHEMONTID:0001391) Coumaric acids and derivatives (CHEMONTID:0000059) NA (NA) +0407_00013 C30H26O12 8.12 C1C(C(OC2=C1C(=CC(=C2C3C(C(OC4=CC(=CC(=C34)O)O)C5=CC(=C(C=C5)O)O)O)O)O)C6=CC(=C(C=C6)O)O)O InChI=1S/C30H26O12/c31-13-7-20(37)24-23(8-13)41-29(12-2-4-16(33)19(36)6-12)27(40)26(24)25-21(38)10-17(34)14-9-22(39)28(42-30(14)25)11-1-3-15(32)18(35)5-11/h1-8,10,22,26-29,31-40H,9H2 XFZJEEAOWLFHDH-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Flavonoids (CHEMONTID:0000334) Biflavonoids and polyflavonoids (CHEMONTID:0001586) NA (NA) NA (NA) +0407_00014 C11H12N2O2 8.26 C1=CC=C2C(=C1)C(=CN2)CC(C(=O)O)N InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15) QIVBCDIJIAJPQS-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Indoles and derivatives (CHEMONTID:0000211) Indolyl carboxylic acids and derivatives (CHEMONTID:0001290) NA (NA) NA (NA) +0407_00015 C30H24O12 8.34 C1C(C(OC2=C1C(=CC3=C2C4C(C(O3)(OC5=CC(=CC(=C45)O)O)C6=CC(=C(C=C6)O)O)O)O)C7=CC(=C(C=C7)O)O)O InChI=1S/C30H24O12/c31-13-7-20(37)24-22(8-13)41-30(12-2-4-16(33)19(36)6-12)29(39)26(24)25-23(42-30)10-17(34)14-9-21(38)27(40-28(14)25)11-1-3-15(32)18(35)5-11/h1-8,10,21,26-27,29,31-39H,9H2 NSEWTSAADLNHNH-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Flavonoids (CHEMONTID:0000334) Biflavonoids and polyflavonoids (CHEMONTID:0001586) NA (NA) NA (NA) +0407_00016 C30H26O12 8.35 C1C(C(OC2=C1C(=CC(=C2C3C(C(OC4=CC(=CC(=C34)O)O)C5=CC(=C(C=C5)O)O)O)O)O)C6=CC(=C(C=C6)O)O)O InChI=1S/C30H26O12/c31-13-7-20(37)24-23(8-13)41-29(12-2-4-16(33)19(36)6-12)27(40)26(24)25-21(38)10-17(34)14-9-22(39)28(42-30(14)25)11-1-3-15(32)18(35)5-11/h1-8,10,22,26-29,31-40H,9H2 XFZJEEAOWLFHDH-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Flavonoids (CHEMONTID:0000334) Biflavonoids and polyflavonoids (CHEMONTID:0001586) NA (NA) NA (NA) +0407_00017 C13H12O8 9.29 C1=CC(=CC=C1C=CC(=O)OC(C(C(=O)O)O)C(=O)O)O InChI=1S/C13H12O8/c14-8-4-1-7(2-5-8)3-6-9(15)21-11(13(19)20)10(16)12(17)18/h1-6,10-11,14,16H,(H,17,18)(H,19,20) INYJZRKTYXTZHP-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Cinnamic acids and derivatives (CHEMONTID:0000476) Hydroxycinnamic acids and derivatives (CHEMONTID:0001391) Hydroxycinnamic acid esters (CHEMONTID:0003002) Coumaric acid esters (CHEMONTID:0000465) +0407_00018 C30H26O12 9.39 C1C(C(OC2=C1C(=CC(=C2C3C(C(OC4=CC(=CC(=C34)O)O)C5=CC(=C(C=C5)O)O)O)O)O)C6=CC(=C(C=C6)O)O)O InChI=1S/C30H26O12/c31-13-7-20(37)24-23(8-13)41-29(12-2-4-16(33)19(36)6-12)27(40)26(24)25-21(38)10-17(34)14-9-22(39)28(42-30(14)25)11-1-3-15(32)18(35)5-11/h1-8,10,22,26-29,31-40H,9H2 XFZJEEAOWLFHDH-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Flavonoids (CHEMONTID:0000334) Biflavonoids and polyflavonoids (CHEMONTID:0001586) NA (NA) NA (NA) +0407_00019 C15H14O7 9.4 C1C(C(OC2=CC(=CC(=C21)O)O)C3=CC(=C(C(=C3)O)O)O)O InChI=1S/C15H14O7/c16-7-3-9(17)8-5-12(20)15(22-13(8)4-7)6-1-10(18)14(21)11(19)2-6/h1-4,12,15-21H,5H2 XMOCLSLCDHWDHP-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Flavonoids (CHEMONTID:0000334) Flavans (CHEMONTID:0000337) Flavan-3-ols (CHEMONTID:0003012) Catechins (CHEMONTID:0001584) +0407_00020 C15H14O6 9.62 C1C(C(OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)O InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2 PFTAWBLQPZVEMU-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Flavonoids (CHEMONTID:0000334) Flavans (CHEMONTID:0000337) Flavan-3-ols (CHEMONTID:0003012) Catechins (CHEMONTID:0001584) +0407_00021 C13H12O8 9.66 C1=CC(=CC=C1C=CC(=O)OC(C(C(=O)O)O)C(=O)O)O InChI=1S/C13H12O8/c14-8-4-1-7(2-5-8)3-6-9(15)21-11(13(19)20)10(16)12(17)18/h1-6,10-11,14,16H,(H,17,18)(H,19,20) INYJZRKTYXTZHP-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Cinnamic acids and derivatives (CHEMONTID:0000476) Hydroxycinnamic acids and derivatives (CHEMONTID:0001391) Hydroxycinnamic acid esters (CHEMONTID:0003002) Coumaric acid esters (CHEMONTID:0000465) +0407_00022 C10H11NO4S 10.51 C1=CC=C2C(=C1)C(=C(N2)S(=O)(=O)O)CCO InChI=1S/C10H11NO4S/c12-6-5-8-7-3-1-2-4-9(7)11-10(8)16(13,14)15/h1-4,11-12H,5-6H2,(H,13,14,15) ZYURVYKNOZACDY-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Indoles and derivatives (CHEMONTID:0000211) Indoles (CHEMONTID:0002497) 3-alkylindoles (CHEMONTID:0004196) NA (NA) +0407_00023 C30H26O12 10.57 C1C(C(OC2=C1C(=CC(=C2C3C(C(OC4=CC(=CC(=C34)O)O)C5=CC(=C(C=C5)O)O)O)O)O)C6=CC(=C(C=C6)O)O)O InChI=1S/C30H26O12/c31-13-7-20(37)24-23(8-13)41-29(12-2-4-16(33)19(36)6-12)27(40)26(24)25-21(38)10-17(34)14-9-22(39)28(42-30(14)25)11-1-3-15(32)18(35)5-11/h1-8,10,22,26-29,31-40H,9H2 XFZJEEAOWLFHDH-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Flavonoids (CHEMONTID:0000334) Biflavonoids and polyflavonoids (CHEMONTID:0001586) NA (NA) NA (NA) +0407_00024 C14H14O9 10.89 COC1=C(C=CC(=C1)C=CC(=O)OC(C(C(=O)O)O)C(=O)O)O InChI=1S/C14H14O9/c1-22-9-6-7(2-4-8(9)15)3-5-10(16)23-12(14(20)21)11(17)13(18)19/h2-6,11-12,15,17H,1H3,(H,18,19)(H,20,21) XIWXUSFCUBAMFH-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Cinnamic acids and derivatives (CHEMONTID:0000476) Hydroxycinnamic acids and derivatives (CHEMONTID:0001391) Coumaric acids and derivatives (CHEMONTID:0000059) NA (NA) +0407_00025 C21H21O12 11.27 C1=C(C=C(C(=C1O)O)O)C2=[O+]C3=CC(=CC(=C3C=C2OC4C(C(C(C(O4)CO)O)O)O)O)O InChI=1S/C21H20O12/c22-6-15-17(28)18(29)19(30)21(33-15)32-14-5-9-10(24)3-8(23)4-13(9)31-20(14)7-1-11(25)16(27)12(26)2-7/h1-5,15,17-19,21-22,28-30H,6H2,(H4-,23,24,25,26,27)/p+1 XENHPQQLDPAYIJ-UHFFFAOYSA-O Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Flavonoids (CHEMONTID:0000334) Flavonoid glycosides (CHEMONTID:0001111) Flavonoid O-glycosides (CHEMONTID:0001583) Anthocyanins (CHEMONTID:0001361) +0407_00026 C9H8O4 11.74 C1=CC(=C(C=C1C=CC(=O)O)O)O InChI=1S/C9H8O4/c10-7-3-1-6(5-8(7)11)2-4-9(12)13/h1-5,10-11H,(H,12,13) QAIPRVGONGVQAS-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Cinnamic acids and derivatives (CHEMONTID:0000476) Hydroxycinnamic acids and derivatives (CHEMONTID:0001391) Hydroxycinnamic acids (CHEMONTID:0002503) NA (NA) +0407_00027 C15H14O6 12.59 C1C(C(OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)O InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2 PFTAWBLQPZVEMU-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Flavonoids (CHEMONTID:0000334) Flavans (CHEMONTID:0000337) Flavan-3-ols (CHEMONTID:0003012) Catechins (CHEMONTID:0001584) +0407_00028 C22H23O12 13.35 COC1=CC(=CC(=C1O)O)C2=[O+]C3=CC(=CC(=C3C=C2OC4C(C(C(C(O4)CO)O)O)O)O)O InChI=1S/C22H22O12/c1-31-14-3-8(2-12(26)17(14)27)21-15(6-10-11(25)4-9(24)5-13(10)32-21)33-22-20(30)19(29)18(28)16(7-23)34-22/h2-6,16,18-20,22-23,28-30H,7H2,1H3,(H3-,24,25,26,27)/p+1 CCQDWIRWKWIUKK-UHFFFAOYSA-O Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Flavonoids (CHEMONTID:0000334) Flavonoid glycosides (CHEMONTID:0001111) Flavonoid O-glycosides (CHEMONTID:0001583) Anthocyanins (CHEMONTID:0001361) +0407_00029 C9H10O5 14.2 CCOC(=O)C1=CC(=C(C(=C1)O)O)O InChI=1S/C9H10O5/c1-2-14-9(13)5-3-6(10)8(12)7(11)4-5/h3-4,10-12H,2H2,1H3 VFPFQHQNJCMNBZ-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Benzoic acids and derivatives (CHEMONTID:0000176) Hydroxybenzoic acid derivatives (CHEMONTID:0001248) Gallic acid and derivatives (CHEMONTID:0001251) +0407_00030 C22H18O10 14.43 C1C(C(OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)OC(=O)C4=CC(=C(C(=C4)O)O)O InChI=1S/C22H18O10/c23-11-6-14(25)12-8-19(32-22(30)10-4-16(27)20(29)17(28)5-10)21(31-18(12)7-11)9-1-2-13(24)15(26)3-9/h1-7,19,21,23-29H,8H2 LSHVYAFMTMFKBA-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Flavonoids (CHEMONTID:0000334) Flavans (CHEMONTID:0000337) Flavan-3-ols (CHEMONTID:0003012) Catechins (CHEMONTID:0001584) +0407_00031 C22H23O11 14.55 COC1=C(C=CC(=C1)C2=[O+]C3=CC(=CC(=C3C=C2OC4C(C(C(C(O4)CO)O)O)O)O)O)O InChI=1S/C22H22O11/c1-30-15-4-9(2-3-12(15)25)21-16(7-11-13(26)5-10(24)6-14(11)31-21)32-22-20(29)19(28)18(27)17(8-23)33-22/h2-7,17-20,22-23,27-29H,8H2,1H3,(H2-,24,25,26)/p+1 ZZWPMFROUHHAKY-UHFFFAOYSA-O Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Flavonoids (CHEMONTID:0000334) Flavonoid glycosides (CHEMONTID:0001111) Flavonoid O-glycosides (CHEMONTID:0001583) Anthocyanins (CHEMONTID:0001361) +0407_00032 C17H20N4O6 14.6 CC1=CC2=C(C=C1C)N(C3=NC(=O)NC(=O)C3=N2)CC(C(C(CO)O)O)O InChI=1S/C17H20N4O6/c1-7-3-9-10(4-8(7)2)21(5-11(23)14(25)12(24)6-22)15-13(18-9)16(26)20-17(27)19-15/h3-4,11-12,14,22-25H,5-6H2,1-2H3,(H,20,26,27) AUNGANRZJHBGPY-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Pteridines and derivatives (CHEMONTID:0000109) Alloxazines and isoalloxazines (CHEMONTID:0000384) Flavins (CHEMONTID:0001249) NA (NA) +0407_00033 C23H25O12 14.79 COC1=CC(=CC(=C1O)OC)C2=[O+]C3=CC(=CC(=C3C=C2OC4C(C(C(C(O4)CO)O)O)O)O)O InChI=1S/C23H24O12/c1-31-14-3-9(4-15(32-2)18(14)27)22-16(7-11-12(26)5-10(25)6-13(11)33-22)34-23-21(30)20(29)19(28)17(8-24)35-23/h3-7,17,19-21,23-24,28-30H,8H2,1-2H3,(H2-,25,26,27)/p+1 PXUQTDZNOHRWLI-UHFFFAOYSA-O Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Flavonoids (CHEMONTID:0000334) Flavonoid glycosides (CHEMONTID:0001111) Flavonoid O-glycosides (CHEMONTID:0001583) Anthocyanins (CHEMONTID:0001361) +0407_00034 C22H18O11 15.18 C1C(C(OC2=CC(=CC(=C21)O)O)C3=CC(=C(C(=C3)O)O)O)OC(=O)C4=CC(=C(C(=C4)O)O)O InChI=1S/C22H18O11/c23-10-5-12(24)11-7-18(33-22(31)9-3-15(27)20(30)16(28)4-9)21(32-17(11)6-10)8-1-13(25)19(29)14(26)2-8/h1-6,18,21,23-30H,7H2 WMBWREPUVVBILR-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Flavonoids (CHEMONTID:0000334) Flavans (CHEMONTID:0000337) Flavan-3-ols (CHEMONTID:0003012) Catechins (CHEMONTID:0001584) +0407_00035 C11H11NO3 15.34 C1=CC=C2C(=C1)C(=CN2)CC(C(=O)O)O InChI=1S/C11H11NO3/c13-10(11(14)15)5-7-6-12-9-4-2-1-3-8(7)9/h1-4,6,10,12-13H,5H2,(H,14,15) XGILAAMKEQUXLS-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Indoles and derivatives (CHEMONTID:0000211) Indolyl carboxylic acids and derivatives (CHEMONTID:0001290) NA (NA) NA (NA) +0407_00036 C20H22O8 15.77 C1=CC(=CC=C1C=CC2=CC(=CC(=C2)OC3C(C(C(C(O3)CO)O)O)O)O)O InChI=1S/C20H22O8/c21-10-16-17(24)18(25)19(26)20(28-16)27-15-8-12(7-14(23)9-15)2-1-11-3-5-13(22)6-4-11/h1-9,16-26H,10H2 HSTZMXCBWJGKHG-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Stilbenes (CHEMONTID:0000253) Stilbene glycosides (CHEMONTID:0000142) NA (NA) NA (NA) +0407_00037 C21H18O14 16.57 C1=C(C=C(C(=C1O)O)O)C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)OC4C(C(C(C(O4)C(=O)O)O)O)O InChI=1S/C21H18O14/c22-6-3-7(23)11-10(4-6)33-17(5-1-8(24)12(26)9(25)2-5)18(13(11)27)34-21-16(30)14(28)15(29)19(35-21)20(31)32/h1-4,14-16,19,21-26,28-30H,(H,31,32) MBWOCQLTCWTIJE-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Flavonoids (CHEMONTID:0000334) Flavonoid glycosides (CHEMONTID:0001111) Flavonoid O-glycosides (CHEMONTID:0001583) Flavonoid O-glucuronides (CHEMONTID:0002934) +0407_00038 C23H23O13 16.87 CC(=O)OCC1C(C(C(C(O1)OC2=CC3=C(C=C(C=C3[O+]=C2C4=CC(=C(C(=C4)O)O)O)O)O)O)O)O InChI=1S/C23H22O13/c1-8(24)33-7-17-19(30)20(31)21(32)23(36-17)35-16-6-11-12(26)4-10(25)5-15(11)34-22(16)9-2-13(27)18(29)14(28)3-9/h2-6,17,19-21,23,30-32H,7H2,1H3,(H4-,25,26,27,28,29)/p+1 QPXIWIXIRHZIMM-UHFFFAOYSA-O Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Flavonoids (CHEMONTID:0000334) Flavonoid glycosides (CHEMONTID:0001111) Flavonoid O-glycosides (CHEMONTID:0001583) Anthocyanins (CHEMONTID:0001361) +0407_00039 C21H20O13 16.98 C1=C(C=C(C(=C1O)O)O)C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)OC4C(C(C(C(O4)CO)O)O)O InChI=1S/C21H20O13/c22-5-12-15(28)17(30)18(31)21(33-12)34-20-16(29)13-8(24)3-7(23)4-11(13)32-19(20)6-1-9(25)14(27)10(26)2-6/h1-4,12,15,17-18,21-28,30-31H,5H2 FOHXFLPXBUAOJM-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Flavonoids (CHEMONTID:0000334) Flavonoid glycosides (CHEMONTID:0001111) Flavonoid O-glycosides (CHEMONTID:0001583) Flavonoid-3-O-glycosides (CHEMONTID:0003531) +0407_00040 C25H25O12 17.74 COC1=CC(=CC(=C1O)OC)C2=C(C3=C4C(=CC(=[OH+])C=C4O2)OC=C3)OC5C(C(C(C(O5)CO)O)O)O InChI=1S/C25H24O12/c1-32-15-5-10(6-16(33-2)19(15)28)23-24(37-25-22(31)21(30)20(29)17(9-26)36-25)12-3-4-34-13-7-11(27)8-14(35-23)18(12)13/h3-8,17,20-22,25-26,28-31H,9H2,1-2H3/p+1 MQBZYHDAWXXFLB-UHFFFAOYSA-O Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Flavonoids (CHEMONTID:0000334) Flavonoid glycosides (CHEMONTID:0001111) Flavonoid O-glycosides (CHEMONTID:0001583) Flavonoid-3-O-glycosides (CHEMONTID:0003531) +0407_00041 C23H23O12 18.14 CC(=O)OCC1C(C(C(C(O1)OC2=CC3=C(C=C(C=C3[O+]=C2C4=CC(=C(C=C4)O)O)O)O)O)O)O InChI=1S/C23H22O12/c1-9(24)32-8-18-19(29)20(30)21(31)23(35-18)34-17-7-12-14(27)5-11(25)6-16(12)33-22(17)10-2-3-13(26)15(28)4-10/h2-7,18-21,23,29-31H,8H2,1H3,(H3-,25,26,27,28)/p+1 HBXXDBKJLPLXPR-UHFFFAOYSA-O Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Flavonoids (CHEMONTID:0000334) Flavonoid glycosides (CHEMONTID:0001111) Flavonoid O-glycosides (CHEMONTID:0001583) Anthocyanins (CHEMONTID:0001361) +0407_00042 C24H25O13 18.4 CC(=O)OCC1C(C(C(C(O1)OC2=CC3=C(C=C(C=C3[O+]=C2C4=CC(=C(C(=C4)OC)O)O)O)O)O)O)O InChI=1S/C24H24O13/c1-9(25)34-8-18-20(30)21(31)22(32)24(37-18)36-17-7-12-13(27)5-11(26)6-15(12)35-23(17)10-3-14(28)19(29)16(4-10)33-2/h3-7,18,20-22,24,30-32H,8H2,1-2H3,(H3-,26,27,28,29)/p+1 GPUBWXUQPURXOQ-UHFFFAOYSA-O Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Flavonoids (CHEMONTID:0000334) Flavonoid glycosides (CHEMONTID:0001111) Flavonoid O-glycosides (CHEMONTID:0001583) Anthocyanins (CHEMONTID:0001361) +0407_00043 C15H12O6 18.55 C1=CC(=CC=C1C2C(C(=O)C3=C(C=C(C=C3O2)O)O)O)O InChI=1S/C15H12O6/c16-8-3-1-7(2-4-8)15-14(20)13(19)12-10(18)5-9(17)6-11(12)21-15/h1-6,14-18,20H PADQINQHPQKXNL-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Flavonoids (CHEMONTID:0000334) Flavans (CHEMONTID:0000337) Flavanones (CHEMONTID:0001632) Flavanonols (CHEMONTID:0001362) +0407_00044 C26H25O14 18.64 COC1=CC(=CC(=C1O)OC)C2=C(C3=C4C(=CC(=O)C=C4OC(=C3C=[OH+])O)O2)OC5C(C(C(C(O5)CO)O)O)O InChI=1S/C26H24O14/c1-35-14-3-9(4-15(36-2)19(14)30)23-24(40-26-22(33)21(32)20(31)16(8-28)39-26)17-11(7-27)25(34)38-13-6-10(29)5-12(37-23)18(13)17/h3-7,16,20-22,26,28,30-34H,8H2,1-2H3/p+1 HSMQGFKDKCAJDR-UHFFFAOYSA-O +0407_00045 C21H20O13 18.97 C1=CC(=C(C=C1C2C(C(=O)C3=C(C=C(C=C3O2)O)O)O)OC4C(C(C(C(O4)C(=O)O)O)O)O)O InChI=1S/C21H20O13/c22-7-4-9(24)12-11(5-7)32-18(15(27)13(12)25)6-1-2-8(23)10(3-6)33-21-17(29)14(26)16(28)19(34-21)20(30)31/h1-5,14-19,21-24,26-29H,(H,30,31) HXJMVCQRRSNMPB-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Flavonoids (CHEMONTID:0000334) Flavonoid glycosides (CHEMONTID:0001111) Flavonoid O-glycosides (CHEMONTID:0001583) Flavonoid O-glucuronides (CHEMONTID:0002934) +0407_00046 C21H20O12 19.06 C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)OC4C(C(C(C(O4)CO)O)O)O)O)O InChI=1S/C21H20O12/c22-6-13-15(27)17(29)18(30)21(32-13)33-20-16(28)14-11(26)4-8(23)5-12(14)31-19(20)7-1-2-9(24)10(25)3-7/h1-5,13,15,17-18,21-27,29-30H,6H2 OVSQVDMCBVZWGM-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Flavonoids (CHEMONTID:0000334) Flavonoid glycosides (CHEMONTID:0001111) Flavonoid O-glycosides (CHEMONTID:0001583) Flavonoid-3-O-glycosides (CHEMONTID:0003531) +0407_00047 C21H20O12 19.41 C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)OC4C(C(C(C(O4)CO)O)O)O)O)O InChI=1S/C21H20O12/c22-6-13-15(27)17(29)18(30)21(32-13)33-20-16(28)14-11(26)4-8(23)5-12(14)31-19(20)7-1-2-9(24)10(25)3-7/h1-5,13,15,17-18,21-27,29-30H,6H2 OVSQVDMCBVZWGM-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Flavonoids (CHEMONTID:0000334) Flavonoid glycosides (CHEMONTID:0001111) Flavonoid O-glycosides (CHEMONTID:0001583) Flavonoid-3-O-glycosides (CHEMONTID:0003531) +0407_00048 C24H25O12 19.53 CC(=O)OCC1C(C(C(C(O1)OC2=CC3=C(C=C(C=C3[O+]=C2C4=CC(=C(C=C4)O)OC)O)O)O)O)O InChI=1S/C24H24O12/c1-10(25)33-9-19-20(29)21(30)22(31)24(36-19)35-18-8-13-15(28)6-12(26)7-16(13)34-23(18)11-3-4-14(27)17(5-11)32-2/h3-8,19-22,24,29-31H,9H2,1-2H3,(H2-,26,27,28)/p+1 MBSKDCPWFSMEFD-UHFFFAOYSA-O Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Flavonoids (CHEMONTID:0000334) Flavonoid glycosides (CHEMONTID:0001111) Flavonoid O-glycosides (CHEMONTID:0001583) Anthocyanins (CHEMONTID:0001361) +0407_00049 C25H27O13 19.59 CC(=O)OCC1C(C(C(C(O1)OC2=CC3=C(C=C(C=C3[O+]=C2C4=CC(=C(C(=C4)OC)O)OC)O)O)O)O)O InChI=1S/C25H26O13/c1-10(26)35-9-19-21(30)22(31)23(32)25(38-19)37-18-8-13-14(28)6-12(27)7-15(13)36-24(18)11-4-16(33-2)20(29)17(5-11)34-3/h4-8,19,21-23,25,30-32H,9H2,1-3H3,(H2-,27,28,29)/p+1 WGYWEDJQQFKGID-UHFFFAOYSA-O Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Flavonoids (CHEMONTID:0000334) Flavonoid glycosides (CHEMONTID:0001111) Flavonoid O-glycosides (CHEMONTID:0001583) Anthocyanins (CHEMONTID:0001361) +0407_00050 C20H22O8 19.61 C1=CC(=CC=C1C=CC2=CC(=CC(=C2)OC3C(C(C(C(O3)CO)O)O)O)O)O InChI=1S/C20H22O8/c21-10-16-17(24)18(25)19(26)20(28-16)27-15-8-12(7-14(23)9-15)2-1-11-3-5-13(22)6-4-11/h1-9,16-26H,10H2 HSTZMXCBWJGKHG-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Stilbenes (CHEMONTID:0000253) Stilbene glycosides (CHEMONTID:0000142) NA (NA) NA (NA) +0407_00051 C22H22O13 19.65 COC1=CC(=CC(=C1O)O)C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)OC4C(C(C(C(O4)CO)O)O)O InChI=1S/C22H22O13/c1-32-12-3-7(2-10(26)15(12)27)20-21(17(29)14-9(25)4-8(24)5-11(14)33-20)35-22-19(31)18(30)16(28)13(6-23)34-22/h2-5,13,16,18-19,22-28,30-31H,6H2,1H3 ODXINVOINFDDDD-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Flavonoids (CHEMONTID:0000334) Flavonoid glycosides (CHEMONTID:0001111) Flavonoid O-glycosides 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C1[C@H]([C@H](OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)OC(=O)C4=CC(=C(C(=C4)O)O)O InChI=1S/C22H18O10/c23-11-6-14(25)12-8-19(32-22(30)10-4-16(27)20(29)17(28)5-10)21(31-18(12)7-11)9-1-2-13(24)15(26)3-9/h1-7,19,21,23-29H,8H2/t19-,21-/m1/s1 LSHVYAFMTMFKBA-TZIWHRDSSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Flavonoids (CHEMONTID:0000334) Flavans (CHEMONTID:0000337) Flavan-3-ols (CHEMONTID:0003012) Catechins (CHEMONTID:0001584) +0407_00031 C22H23O11 14.55 COC1=C(C=CC(=C1)C2=[O+]C3=CC(=CC(=C3C=C2O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O)O InChI=1S/C22H22O11/c1-30-15-4-9(2-3-12(15)25)21-16(7-11-13(26)5-10(24)6-14(11)31-21)32-22-20(29)19(28)18(27)17(8-23)33-22/h2-7,17-20,22-23,27-29H,8H2,1H3,(H2-,24,25,26)/p+1/t17-,18-,19+,20-,22-/m1/s1 ZZWPMFROUHHAKY-OUUKCGNVSA-O Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Flavonoids (CHEMONTID:0000334) Flavonoid glycosides (CHEMONTID:0001111) Flavonoid 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polyketides (CHEMONTID:0000261) Flavonoids (CHEMONTID:0000334) Flavonoid glycosides (CHEMONTID:0001111) Flavonoid O-glycosides (CHEMONTID:0001583) Anthocyanins (CHEMONTID:0001361) +0407_00034 C22H18O11 15.18 C1[C@H]([C@H](OC2=CC(=CC(=C21)O)O)C3=CC(=C(C(=C3)O)O)O)OC(=O)C4=CC(=C(C(=C4)O)O)O InChI=1S/C22H18O11/c23-10-5-12(24)11-7-18(33-22(31)9-3-15(27)20(30)16(28)4-9)21(32-17(11)6-10)8-1-13(25)19(29)14(26)2-8/h1-6,18,21,23-30H,7H2/t18-,21-/m1/s1 WMBWREPUVVBILR-WIYYLYMNSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Flavonoids (CHEMONTID:0000334) Flavans (CHEMONTID:0000337) Flavan-3-ols (CHEMONTID:0003012) Catechins (CHEMONTID:0001584) +0407_00035 C11H11NO3 15.34 C1=CC=C2C(=C1)C(=CN2)CC(C(=O)O)O InChI=1S/C11H11NO3/c13-10(11(14)15)5-7-6-12-9-4-2-1-3-8(7)9/h1-4,6,10,12-13H,5H2,(H,14,15) XGILAAMKEQUXLS-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Indoles and derivatives (CHEMONTID:0000211) Indolyl carboxylic acids and derivatives (CHEMONTID:0001290) NA (NA) NA (NA) +0407_00036 C20H22O8 15.77 C1=CC(=CC=C1/C=C/C2=CC(=CC(=C2)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O InChI=1S/C20H22O8/c21-10-16-17(24)18(25)19(26)20(28-16)27-15-8-12(7-14(23)9-15)2-1-11-3-5-13(22)6-4-11/h1-9,16-26H,10H2/b2-1+/t16-,17-,18+,19-,20-/m1/s1 HSTZMXCBWJGKHG-CUYWLFDKSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Stilbenes (CHEMONTID:0000253) Stilbene glycosides (CHEMONTID:0000142) NA (NA) NA (NA) +0407_00037 C21H18O14 16.57 C1=C(C=C(C(=C1O)O)O)C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O[C@H]4C(C([C@@H]([C@H](O4)C(=O)O)O)O)O InChI=1S/C21H18O14/c22-6-3-7(23)11-10(4-6)33-17(5-1-8(24)12(26)9(25)2-5)18(13(11)27)34-21-16(30)14(28)15(29)19(35-21)20(31)32/h1-4,14-16,19,21-26,28-30H,(H,31,32)/t14?,15-,16?,19-,21+/m0/s1 MBWOCQLTCWTIJE-ROQVLGAUSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Flavonoids (CHEMONTID:0000334) Flavonoid glycosides (CHEMONTID:0001111) Flavonoid O-glycosides (CHEMONTID:0001583) Flavonoid O-glucuronides (CHEMONTID:0002934) +0407_00038 C23H23O13 16.87 CC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)OC2=CC3=C(C=C(C=C3[O+]=C2C4=CC(=C(C(=C4)O)O)O)O)O)O)O)O InChI=1S/C23H22O13/c1-8(24)33-7-17-19(30)20(31)21(32)23(36-17)35-16-6-11-12(26)4-10(25)5-15(11)34-22(16)9-2-13(27)18(29)14(28)3-9/h2-6,17,19-21,23,30-32H,7H2,1H3,(H4-,25,26,27,28,29)/p+1/t17-,19-,20+,21-,23-/m1/s1 QPXIWIXIRHZIMM-OXUVVOBNSA-O Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Flavonoids (CHEMONTID:0000334) Flavonoid glycosides (CHEMONTID:0001111) Flavonoid O-glycosides (CHEMONTID:0001583) Anthocyanins (CHEMONTID:0001361) +0407_00039 C21H20O13 16.98 C1=C(C=C(C(=C1O)O)O)C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O[C@H]4C(C([C@@H]([C@H](O4)CO)O)O)O InChI=1S/C21H20O13/c22-5-12-15(28)17(30)18(31)21(33-12)34-20-16(29)13-8(24)3-7(23)4-11(13)32-19(20)6-1-9(25)14(27)10(26)2-6/h1-4,12,15,17-18,21-28,30-31H,5H2/t12-,15-,17?,18?,21+/m1/s1 FOHXFLPXBUAOJM-ICSFOJPJSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Flavonoids (CHEMONTID:0000334) Flavonoid glycosides (CHEMONTID:0001111) Flavonoid O-glycosides (CHEMONTID:0001583) Flavonoid-3-O-glycosides (CHEMONTID:0003531) +0407_00040 C25H25O12 17.74 COC1=CC(=CC(=C1O)OC)C2=C(C3=C4C(=CC(=[OH+])C=C4O2)OC=C3)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O InChI=1S/C25H24O12/c1-32-15-5-10(6-16(33-2)19(15)28)23-24(37-25-22(31)21(30)20(29)17(9-26)36-25)12-3-4-34-13-7-11(27)8-14(35-23)18(12)13/h3-8,17,20-22,25-26,28-31H,9H2,1-2H3/p+1/t17-,20-,21+,22-,25+/m1/s1 MQBZYHDAWXXFLB-FHBCLOHASA-O Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Flavonoids (CHEMONTID:0000334) Flavonoid glycosides (CHEMONTID:0001111) Flavonoid O-glycosides (CHEMONTID:0001583) Flavonoid-3-O-glycosides (CHEMONTID:0003531) +0407_00041 C23H23O12 18.14 CC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)OC2=CC3=C(C=C(C=C3[O+]=C2C4=CC(=C(C=C4)O)O)O)O)O)O)O InChI=1S/C23H22O12/c1-9(24)32-8-18-19(29)20(30)21(31)23(35-18)34-17-7-12-14(27)5-11(25)6-16(12)33-22(17)10-2-3-13(26)15(28)4-10/h2-7,18-21,23,29-31H,8H2,1H3,(H3-,25,26,27,28)/p+1/t18-,19-,20+,21-,23-/m1/s1 HBXXDBKJLPLXPR-ZFVIQDPVSA-O Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Flavonoids (CHEMONTID:0000334) Flavonoid glycosides (CHEMONTID:0001111) Flavonoid O-glycosides (CHEMONTID:0001583) Anthocyanins (CHEMONTID:0001361) +0407_00042 C24H25O13 18.4 CC(=O)OCC1[C@H](C(C([C@@H](O1)OC2=CC3=C(C=C(C=C3[O+]=C2C4=CC(=C(C(=C4)OC)O)O)O)O)O)O)O InChI=1S/C24H24O13/c1-9(25)34-8-18-20(30)21(31)22(32)24(37-18)36-17-7-12-13(27)5-11(26)6-15(12)35-23(17)10-3-14(28)19(29)16(4-10)33-2/h3-7,18,20-22,24,30-32H,8H2,1-2H3,(H3-,26,27,28,29)/p+1/t18?,20-,21?,22?,24-/m1/s1 GPUBWXUQPURXOQ-FUQWYEMFSA-O Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Flavonoids (CHEMONTID:0000334) Flavonoid glycosides (CHEMONTID:0001111) Flavonoid O-glycosides (CHEMONTID:0001583) Anthocyanins (CHEMONTID:0001361) +0407_00043 C15H12O6 18.55 C1=CC(=CC=C1[C@@H]2[C@H](C(=O)C3=C(C=C(C=C3O2)O)O)O)O InChI=1S/C15H12O6/c16-8-3-1-7(2-4-8)15-14(20)13(19)12-10(18)5-9(17)6-11(12)21-15/h1-6,14-18,20H/t14-,15+/m0/s1 PADQINQHPQKXNL-LSDHHAIUSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Flavonoids (CHEMONTID:0000334) Flavans (CHEMONTID:0000337) Flavanones (CHEMONTID:0001632) Flavanonols (CHEMONTID:0001362) +0407_00044 C26H25O14 18.64 COC1=CC(=CC(=C1O)OC)C2=C(C3=C4C(=CC(=O)C=C4OC(=C3C=[OH+])O)O2)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O InChI=1S/C26H24O14/c1-35-14-3-9(4-15(36-2)19(14)30)23-24(40-26-22(33)21(32)20(31)16(8-28)39-26)17-11(7-27)25(34)38-13-6-10(29)5-12(37-23)18(13)17/h3-7,16,20-22,26,28,30-34H,8H2,1-2H3/p+1/t16-,20-,21+,22-,26+/m1/s1 HSMQGFKDKCAJDR-DMRYIZGCSA-O +0407_00045 C21H20O13 18.97 C1=CC(=C(C=C1C2C(C(=O)C3=C(C=C(C=C3O2)O)O)O)OC4C(C(C(C(O4)C(=O)O)O)O)O)O InChI=1S/C21H20O13/c22-7-4-9(24)12-11(5-7)32-18(15(27)13(12)25)6-1-2-8(23)10(3-6)33-21-17(29)14(26)16(28)19(34-21)20(30)31/h1-5,14-19,21-24,26-29H,(H,30,31) HXJMVCQRRSNMPB-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Flavonoids (CHEMONTID:0000334) Flavonoid glycosides (CHEMONTID:0001111) Flavonoid O-glycosides (CHEMONTID:0001583) Flavonoid O-glucuronides (CHEMONTID:0002934) +0407_00046 C21H20O12 19.06 C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O InChI=1S/C21H20O12/c22-6-13-15(27)17(29)18(30)21(32-13)33-20-16(28)14-11(26)4-8(23)5-12(14)31-19(20)7-1-2-9(24)10(25)3-7/h1-5,13,15,17-18,21-27,29-30H,6H2/t13-,15-,17+,18-,21+/m1/s1 OVSQVDMCBVZWGM-QSOFNFLRSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Flavonoids (CHEMONTID:0000334) Flavonoid glycosides (CHEMONTID:0001111) Flavonoid O-glycosides (CHEMONTID:0001583) Flavonoid-3-O-glycosides (CHEMONTID:0003531) +0407_00047 C21H20O12 19.41 C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O[C@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O)O)O)O InChI=1S/C21H20O12/c22-6-13-15(27)17(29)18(30)21(32-13)33-20-16(28)14-11(26)4-8(23)5-12(14)31-19(20)7-1-2-9(24)10(25)3-7/h1-5,13,15,17-18,21-27,29-30H,6H2/t13-,15+,17+,18-,21+/m1/s1 OVSQVDMCBVZWGM-DTGCRPNFSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Flavonoids (CHEMONTID:0000334) Flavonoid glycosides (CHEMONTID:0001111) Flavonoid O-glycosides (CHEMONTID:0001583) Flavonoid-3-O-glycosides (CHEMONTID:0003531) +0407_00048 C24H25O12 19.53 CC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)OC2=CC3=C(C=C(C=C3[O+]=C2C4=CC(=C(C=C4)O)OC)O)O)O)O)O InChI=1S/C24H24O12/c1-10(25)33-9-19-20(29)21(30)22(31)24(36-19)35-18-8-13-15(28)6-12(26)7-16(13)34-23(18)11-3-4-14(27)17(5-11)32-2/h3-8,19-22,24,29-31H,9H2,1-2H3,(H2-,26,27,28)/p+1/t19-,20-,21+,22-,24-/m1/s1 MBSKDCPWFSMEFD-WKKMNAASSA-O Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Flavonoids (CHEMONTID:0000334) Flavonoid glycosides (CHEMONTID:0001111) Flavonoid O-glycosides (CHEMONTID:0001583) Anthocyanins (CHEMONTID:0001361) +0407_00049 C25H27O13 19.59 CC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)OC2=CC3=C(C=C(C=C3[O+]=C2C4=CC(=C(C(=C4)OC)O)OC)O)O)O)O)O InChI=1S/C25H26O13/c1-10(26)35-9-19-21(30)22(31)23(32)25(38-19)37-18-8-13-14(28)6-12(27)7-15(13)36-24(18)11-4-16(33-2)20(29)17(5-11)34-3/h4-8,19,21-23,25,30-32H,9H2,1-3H3,(H2-,27,28,29)/p+1/t19-,21-,22+,23-,25-/m1/s1 WGYWEDJQQFKGID-FGBFUVBKSA-O Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Flavonoids (CHEMONTID:0000334) Flavonoid glycosides (CHEMONTID:0001111) Flavonoid O-glycosides (CHEMONTID:0001583) Anthocyanins (CHEMONTID:0001361) +0407_00050 C20H22O8 19.61 C1=CC(=CC=C1/C=C\C2=CC(=CC(=C2)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O InChI=1S/C20H22O8/c21-10-16-17(24)18(25)19(26)20(28-16)27-15-8-12(7-14(23)9-15)2-1-11-3-5-13(22)6-4-11/h1-9,16-26H,10H2/b2-1-/t16-,17-,18+,19-,20-/m1/s1 HSTZMXCBWJGKHG-BUFXCDORSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Stilbenes (CHEMONTID:0000253) Stilbene glycosides (CHEMONTID:0000142) NA (NA) NA (NA) +0407_00051 C22H22O13 19.65 COC1=CC(=CC(=C1O)O)C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O[C@@H]4C(C([C@@H]([C@H](O4)CO)O)O)O InChI=1S/C22H22O13/c1-32-12-3-7(2-10(26)15(12)27)20-21(17(29)14-9(25)4-8(24)5-11(14)33-20)35-22-19(31)18(30)16(28)13(6-23)34-22/h2-5,13,16,18-19,22-28,30-31H,6H2,1H3/t13-,16-,18?,19?,22-/m1/s1 ODXINVOINFDDDD-BCXICDMVSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Flavonoids (CHEMONTID:0000334) Flavonoid glycosides (CHEMONTID:0001111) Flavonoid O-glycosides (CHEMONTID:0001583) Flavonoid-3-O-glycosides (CHEMONTID:0003531) +0407_00052 C14H6O8 19.84 C1=C2C3=C(C(=C1O)O)OC(=O)C4=CC(=C(C(=C43)OC2=O)O)O InChI=1S/C14H6O8/c15-5-1-3-7-8-4(14(20)22-11(7)9(5)17)2-6(16)10(18)12(8)21-13(3)19/h1-2,15-18H AFSDNFLWKVMVRB-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Tannins (CHEMONTID:0000238) Hydrolyzable tannins (CHEMONTID:0001710) NA (NA) NA (NA) +0407_00053 C30H27O14 20.01 C1=CC(=CC=C1/C=C/C(=O)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=CC4=C(C=C(C=C4[O+]=C3C5=CC(=C(C(=C5)O)O)O)O)O)O)O)O)O InChI=1S/C30H26O14/c31-15-4-1-13(2-5-15)3-6-24(36)41-12-23-26(38)27(39)28(40)30(44-23)43-22-11-17-18(33)9-16(32)10-21(17)42-29(22)14-7-19(34)25(37)20(35)8-14/h1-11,23,26-28,30,38-40H,12H2,(H5-,31,32,33,34,35,36,37)/p+1/t23-,26-,27+,28-,30-/m1/s1 DHTPVCYNNWQRMN-LHRGPQAGSA-O Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Flavonoids (CHEMONTID:0000334) Flavonoid glycosides (CHEMONTID:0001111) Flavonoid O-glycosides (CHEMONTID:0001583) Flavonoid 3-O-p-coumaroyl glycosides (CHEMONTID:0003678) +0407_00054 C15H10O8 20.13 C1=C(C=C(C(=C1O)O)O)C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O InChI=1S/C15H10O8/c16-6-3-7(17)11-10(4-6)23-15(14(22)13(11)21)5-1-8(18)12(20)9(19)2-5/h1-4,16-20,22H IKMDFBPHZNJCSN-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Flavonoids (CHEMONTID:0000334) Flavones (CHEMONTID:0001615) Flavonols (CHEMONTID:0001136) NA (NA) +0407_00055 C21H18O12 20.19 C1=CC(=CC=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)O)O InChI=1S/C21H18O12/c22-8-3-1-7(2-4-8)17-18(13(25)12-10(24)5-9(23)6-11(12)31-17)32-21-16(28)14(26)15(27)19(33-21)20(29)30/h1-6,14-16,19,21-24,26-28H,(H,29,30)/t14-,15-,16+,19-,21+/m0/s1 FNTJVYCFNVUBOL-ZUGPOPFOSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Flavonoids (CHEMONTID:0000334) Flavonoid glycosides (CHEMONTID:0001111) Flavonoid O-glycosides (CHEMONTID:0001583) Flavonoid O-glucuronides (CHEMONTID:0002934) +0407_00056 C31H29O14 20.19 COC1=CC(=CC(=C1O)O)C2=[O+]C3=CC(=CC(=C3C=C2O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)COC(=O)/C=C/C5=CC=C(C=C5)O)O)O)O)O)O InChI=1S/C31H28O14/c1-41-22-9-15(8-20(35)26(22)37)30-23(12-18-19(34)10-17(33)11-21(18)43-30)44-31-29(40)28(39)27(38)24(45-31)13-42-25(36)7-4-14-2-5-16(32)6-3-14/h2-12,24,27-29,31,38-40H,13H2,1H3,(H4-,32,33,34,35,36,37)/p+1/t24-,27-,28+,29-,31-/m1/s1 KTFQEFWNLAUGAX-VEZAKBLNSA-O Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Flavonoids (CHEMONTID:0000334) Flavonoid glycosides (CHEMONTID:0001111) Flavonoid O-glycosides (CHEMONTID:0001583) Flavonoid 3-O-p-coumaroyl glycosides (CHEMONTID:0003678) +0407_00057 C21H20O11 20.22 C1=CC(=CC=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O InChI=1S/C21H20O11/c22-7-13-15(26)17(28)18(29)21(31-13)32-20-16(27)14-11(25)5-10(24)6-12(14)30-19(20)8-1-3-9(23)4-2-8/h1-6,13,15,17-18,21-26,28-29H,7H2/t13-,15-,17+,18-,21+/m1/s1 JPUKWEQWGBDDQB-QSOFNFLRSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Flavonoids (CHEMONTID:0000334) Flavonoid glycosides (CHEMONTID:0001111) Flavonoid O-glycosides (CHEMONTID:0001583) Flavonoid-3-O-glycosides (CHEMONTID:0003531) +0407_00058 C30H27O13 20.22 C1=CC(=CC=C1C=CC(=[OH+])OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=C(OC4=CC(=O)C=C(C4=C3)O)C5=CC(=C(C=C5)O)O)O)O)O)O InChI=1S/C30H26O13/c31-16-5-1-14(2-6-16)3-8-25(36)40-13-24-26(37)27(38)28(39)30(43-24)42-23-12-18-20(34)10-17(32)11-22(18)41-29(23)15-4-7-19(33)21(35)9-15/h1-12,24,26-28,30-31,33-35,37-39H,13H2/p+1/t24-,26-,27+,28-,30-/m1/s1 GZRFRVHXDLGUFY-SHPGVJHPSA-O Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Flavonoids (CHEMONTID:0000334) Flavonoid glycosides (CHEMONTID:0001111) Flavonoid O-glycosides (CHEMONTID:0001583) Flavonoid 3-O-p-coumaroyl glycosides (CHEMONTID:0003678) +0407_00059 C22H22O12 20.29 COC1=C(C=CC(=C1)C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O InChI=1S/C22H22O12/c1-31-12-4-8(2-3-10(12)25)20-21(17(28)15-11(26)5-9(24)6-13(15)32-20)34-22-19(30)18(29)16(27)14(7-23)33-22/h2-6,14,16,18-19,22-27,29-30H,7H2,1H3/t14-,16-,18+,19-,22+/m1/s1 CQLRUIIRRZYHHS-LFXZADKFSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Flavonoids (CHEMONTID:0000334) Flavonoid glycosides (CHEMONTID:0001111) Flavonoid O-glycosides (CHEMONTID:0001583) Flavonoid-3-O-glycosides (CHEMONTID:0003531) +0407_00060 C32H31O14 20.34 COC1=CC(=CC(=C1O)OC)C2=[O+]C3=CC(=CC(=C3C=C2O[C@@H]4[C@H]([C@@H]([C@H]([C@@H](O4)COC(=O)/C=C/C5=CC=C(C=C5)O)O)O)O)O)O InChI=1S/C32H30O14/c1-41-22-9-16(10-23(42-2)27(22)37)31-24(13-19-20(35)11-18(34)12-21(19)44-31)45-32-30(40)29(39)28(38)25(46-32)14-43-26(36)8-5-15-3-6-17(33)7-4-15/h3-13,25,28-30,32,38-40H,14H2,1-2H3,(H3-,33,34,35,36,37)/p+1/t25-,28-,29+,30-,32-/m0/s1 HXQOVGDXCHFLOP-VNAFEJHWSA-O Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Flavonoids (CHEMONTID:0000334) Flavonoid glycosides (CHEMONTID:0001111) Flavonoid O-glycosides (CHEMONTID:0001583) Flavonoid 3-O-p-coumaroyl glycosides (CHEMONTID:0003678) +0407_00061 C23H24O13 20.35 COC1=CC(=CC(=C1O)OC)C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O[C@@H]4C(C([C@@H]([C@H](O4)CO)O)O)O InChI=1S/C23H24O13/c1-32-12-3-8(4-13(33-2)16(12)27)21-22(18(29)15-10(26)5-9(25)6-11(15)34-21)36-23-20(31)19(30)17(28)14(7-24)35-23/h3-6,14,17,19-20,23-28,30-31H,7H2,1-2H3/t14-,17-,19?,20?,23-/m1/s1 JMFWYRWPJVEZPV-WKRUDVTBSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Flavonoids (CHEMONTID:0000334) Flavonoid glycosides (CHEMONTID:0001111) Flavonoid O-glycosides (CHEMONTID:0001583) Flavonoid-3-O-glycosides (CHEMONTID:0003531) +0407_00062 C31H29O13 20.35 COC1=C(C=CC(=C1)C2=[O+]C3=CC(=CC(=C3C=C2O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)COC(=O)/C=C/C5=CC=C(C=C5)O)O)O)O)O)O)O InChI=1S/C31H28O13/c1-40-23-10-16(5-8-20(23)34)30-24(13-19-21(35)11-18(33)12-22(19)42-30)43-31-29(39)28(38)27(37)25(44-31)14-41-26(36)9-4-15-2-6-17(32)7-3-15/h2-13,25,27-29,31,37-39H,14H2,1H3,(H3-,32,33,34,35,36)/p+1/t25-,27-,28+,29-,31-/m1/s1 MFHMTMFSFNMTFQ-GVFKUQRYSA-O Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Flavonoids (CHEMONTID:0000334) Flavonoid glycosides (CHEMONTID:0001111) Flavonoid O-glycosides (CHEMONTID:0001583) Flavonoid 3-O-p-coumaroyl glycosides (CHEMONTID:0003678) +0407_00063 C14H12O3 20.4 C1=CC(=CC=C1/C=C\C2=CC(=CC(=C2)O)O)O InChI=1S/C14H12O3/c15-12-5-3-10(4-6-12)1-2-11-7-13(16)9-14(17)8-11/h1-9,15-17H/b2-1- LUKBXSAWLPMMSZ-UPHRSURJSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Stilbenes (CHEMONTID:0000253) NA (NA) NA (NA) NA (NA) +0407_00064 C15H20O4 20.62 CC1=CC(=O)CC([C@@]1(/C=C/C(=C\C(=O)O)/C)O)(C)C InChI=1S/C15H20O4/c1-10(7-13(17)18)5-6-15(19)11(2)8-12(16)9-14(15,3)4/h5-8,19H,9H2,1-4H3,(H,17,18)/b6-5+,10-7-/t15-/m0/s1 JLIDBLDQVAYHNE-QHFMCZIYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Prenol lipids (CHEMONTID:0000259) Sesquiterpenoids (CHEMONTID:0001550) Abscisic acids and derivatives (CHEMONTID:0002245) NA (NA) +0407_00065 C11H12O4 20.69 CCOC(=O)/C=C/C1=CC(=C(C=C1)O)O InChI=1S/C11H12O4/c1-2-15-11(14)6-4-8-3-5-9(12)10(13)7-8/h3-7,12-13H,2H2,1H3/b6-4+ WDKYDMULARNCIS-GQCTYLIASA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Cinnamic acids and derivatives (CHEMONTID:0000476) Hydroxycinnamic acids and derivatives (CHEMONTID:0001391) Coumaric acids and derivatives (CHEMONTID:0000059) NA (NA) +0407_00066 C15H10O7 20.78 C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O)O)O InChI=1S/C15H10O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,16-19,21H REFJWTPEDVJJIY-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Flavonoids (CHEMONTID:0000334) Flavones (CHEMONTID:0001615) Flavonols (CHEMONTID:0001136) NA (NA) +0407_00067 C16H12O8 20.88 COC1=CC(=CC(=C1O)O)C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O InChI=1S/C16H12O8/c1-23-11-3-6(2-9(19)13(11)20)16-15(22)14(21)12-8(18)4-7(17)5-10(12)24-16/h2-5,17-20,22H,1H3 CFYMYCCYMJIYAB-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Flavonoids (CHEMONTID:0000334) Flavones (CHEMONTID:0001615) Flavonols (CHEMONTID:0001136) NA (NA) +0407_00068 C15H10O6 21.17 C1=CC(=CC=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O)O InChI=1S/C15H10O6/c16-8-3-1-7(2-4-8)15-14(20)13(19)12-10(18)5-9(17)6-11(12)21-15/h1-6,16-18,20H IYRMWMYZSQPJKC-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Flavonoids (CHEMONTID:0000334) Flavones (CHEMONTID:0001615) Flavonols (CHEMONTID:0001136) NA (NA) +0407_00069 C16H12O7 21.22 COC1=C(C=CC(=C1)C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O)O InChI=1S/C16H12O7/c1-22-11-4-7(2-3-9(11)18)16-15(21)14(20)13-10(19)5-8(17)6-12(13)23-16/h2-6,17-19,21H,1H3 IZQSVPBOUDKVDZ-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Flavonoids (CHEMONTID:0000334) Flavones (CHEMONTID:0001615) Flavonols (CHEMONTID:0001136) NA (NA) +0407_00070 C17H14O8 21.27 COC1=CC(=CC(=C1O)OC)C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O InChI=1S/C17H14O8/c1-23-11-3-7(4-12(24-2)14(11)20)17-16(22)15(21)13-9(19)5-8(18)6-10(13)25-17/h3-6,18-20,22H,1-2H3 UZMAPBJVXOGOFT-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Flavonoids (CHEMONTID:0000334) Flavones (CHEMONTID:0001615) Flavonols (CHEMONTID:0001136) NA (NA) diff --git a/processed_data/0407/0407_validation_qspr_outliers.tsv b/processed_data/0407/0407_validation_qspr_outliers.tsv new file mode 100644 index 000000000..3855e70aa --- /dev/null +++ b/processed_data/0407/0407_validation_qspr_outliers.tsv @@ -0,0 +1,2 @@ +id error +0407_00045 8.113434551174114 diff --git a/processed_data/0408/0408_descriptors_canonical_success.tsv b/processed_data/0408/0408_descriptors_canonical_success.tsv new file mode 100644 index 000000000..07290cf5e --- /dev/null +++ b/processed_data/0408/0408_descriptors_canonical_success.tsv @@ -0,0 +1,83 @@ +id Wlambda1.unity Wlambda2.unity Wlambda3.unity Wnu1.unity Wnu2.unity Wgamma1.unity Wgamma2.unity Wgamma3.unity Weta1.unity Weta2.unity Weta3.unity WT.unity WA.unity WV.unity WK.unity WG.unity WD.unity BCUTw.1l BCUTw.1h BCUTc.1l BCUTc.1h BCUTp.1l BCUTp.1h Fsp3 XLogP MW LipinskiFailures nRotB MLogP nAtomP nAtomLC nB nBase nAtom nAromBond naAromAtom ALogP ALogp2 AMR nAcid nSmallRings nAromRings nRingBlocks nAromBlocks nRings3 nRings4 nRings5 nRings6 nRings7 nRings8 nRings9 tpsaEfficiency Zagreb WPATH WPOL WTPT.1 WTPT.2 WTPT.3 WTPT.4 WTPT.5 VAdjMat VABC TopoPSA topoShape geomShape PetitjeanNumber MDEC.11 MDEC.12 MDEC.13 MDEC.14 MDEC.22 MDEC.23 MDEC.24 MDEC.33 MDEC.34 MDEC.44 MDEO.11 MDEO.12 MDEO.22 MDEN.11 MDEN.12 MDEN.13 MDEN.22 MDEN.23 MDEN.33 khs.sLi khs.ssBe khs.ssssBe khs.ssBH khs.sssB khs.ssssB khs.sCH3 khs.dCH2 khs.ssCH2 khs.tCH khs.dsCH khs.aaCH khs.sssCH khs.ddC khs.tsC khs.dssC khs.aasC khs.aaaC khs.ssssC khs.sNH3 khs.sNH2 khs.ssNH2 khs.dNH khs.ssNH khs.aaNH khs.tN khs.sssNH khs.dsN khs.aaN khs.sssN khs.ddsN khs.aasN khs.ssssN khs.sOH khs.dO khs.ssO khs.aaO khs.sF khs.sSiH3 khs.ssSiH2 khs.sssSiH khs.ssssSi khs.sPH2 khs.ssPH khs.sssP khs.dsssP khs.sssssP khs.sSH khs.dS khs.ssS khs.aaS khs.dssS khs.ddssS khs.sCl khs.sGeH3 khs.ssGeH2 khs.sssGeH khs.ssssGe khs.sAsH2 khs.ssAsH khs.sssAs khs.sssdAs khs.sssssAs khs.sSeH khs.dSe khs.ssSe khs.aaSe khs.dssSe khs.ddssSe khs.sBr khs.sSnH3 khs.ssSnH2 khs.sssSnH khs.ssssSn khs.sI khs.sPbH3 khs.ssPbH2 khs.sssPbH khs.ssssPb Kier1 Kier2 Kier3 HybRatio fragC FMF ECCEN SP.0 SP.1 SP.2 SP.3 SP.4 SP.5 SP.6 SP.7 VP.0 VP.1 VP.2 VP.3 VP.4 VP.5 VP.6 VP.7 SPC.4 SPC.5 SPC.6 VPC.4 VPC.5 VPC.6 SC.3 SC.4 SC.5 SC.6 VC.3 VC.4 VC.5 VC.6 SCH.3 SCH.4 SCH.5 SCH.6 SCH.7 VCH.3 VCH.4 VCH.5 VCH.6 VCH.7 C1SP1 C2SP1 C1SP2 C2SP2 C3SP2 C1SP3 C2SP3 C3SP3 C4SP3 ATSp1 ATSp2 ATSp3 ATSp4 ATSp5 ATSm1 ATSm2 ATSm3 ATSm4 ATSm5 ATSc1 ATSc2 ATSc3 ATSc4 ATSc5 nHBDon nHBAcc PPSA.1 PPSA.2 PPSA.3 PNSA.1 PNSA.2 PNSA.3 DPSA.1 DPSA.2 DPSA.3 FPSA.1 FPSA.2 FPSA.3 FNSA.1 FNSA.2 FNSA.3 WPSA.1 WPSA.2 WPSA.3 WNSA.1 WNSA.2 WNSA.3 RPCG RNCG RPCS RNCS THSA TPSA RHSA RPSA bpol apol MOMI.X MOMI.Y MOMI.Z MOMI.XY MOMI.XZ MOMI.YZ MOMI.R LOBMAX LOBMIN GRAV.1 GRAV.2 GRAV.3 GRAVH.1 GRAVH.2 GRAVH.3 GRAV.4 GRAV.5 GRAV.6 +0408_00001 11.993511702959225 15.995921210637375 -0.34640802487808453 0.2762861106208434 4.046579748564851 8.37057680114076 0.42857142857142855 -2.811 169.1814190458465 0 3 1.68 5 8 12 1 23 0 0 -1.9208999999999996 3.6898568099999984 44.34040000000002 1 1 1 1 1 0 0 1 0 0 0 0 0.46674714417288216 56 211 12 23.133633348255835 1.9278027790213195 13.403351443206216 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134,169,189,245,251,390,403,452,479,506,508,662,663,675,766,837,968,981,997 +0408_00008 97,98,110,134,206,218,223,245,289,343,486,506,508,524,582,583,657,658,662,727,946,960,981,984 +0408_00009 20,94,107,118,141,153,188,207,214,231,250,363,396,447,481,508,626,635,727,881,915,948,949,992,1015 +0408_00010 15,20,89,94,106,134,163,201,245,264,474,508,527,554,584,590,626,662,677,727,772,1022 +0408_00011 20,52,72,94,107,118,134,141,153,182,207,270,281,424,481,508,550,558,620,626,635,640,676,697,727,733,819,947,968,970,989 +0408_00012 19,44,56,65,89,124,134,139,153,163,172,192,199,207,311,319,326,327,330,369,374,405,422,436,461,464,481,486,524,525,558,566,580,625,626,629,638,678,680,690,719,728,755,783,791,887,919,936,959,960,968,974,975 +0408_00013 32,89,130,134,139,153,163,167,169,199,207,236,245,277,311,326,327,330,369,374,391,434,452,461,506,508,524,569,626,638,657,662,680,719,766,791,806,810,919,936,952,968,974 +0408_00014 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67,77,89,132,134,137,139,153,163,168,199,207,244,245,311,317,319,326,327,330,369,374,405,422,436,461,479,486,508,524,544,582,614,626,631,638,662,680,699,704,719,720,783,787,791,797,831,836,866,919,936,963,968,974 +0408_00021 32,89,130,134,139,153,163,167,169,199,207,236,245,277,311,326,327,330,369,374,391,434,452,461,506,508,524,569,626,638,657,662,680,719,766,791,806,810,919,936,952,968,974 +0408_00022 10,19,56,65,89,134,139,153,172,192,230,254,294,305,311,319,326,327,330,336,347,374,405,416,422,436,461,464,467,481,486,524,525,549,558,566,580,625,626,629,678,690,694,719,728,755,783,791,798,874,887,911,919,936,948,959,960,968,974,975 +0408_00023 64,67,89,120,129,132,134,139,153,163,168,199,207,244,245,309,311,319,326,327,330,337,369,374,405,422,461,481,486,506,508,524,532,582,615,626,631,638,662,669,680,719,720,783,791,792,797,860,868,876,887,889,919,936,968,974 +0408_00024 20,94,153,348,370,480,508,530,626,727,752,778,863,976 +0408_00025 20,52,62,72,94,96,107,118,134,141,145,153,182,207,230,270,421,424,481,487,508,550,558,588,626,635,727,864,968,989 +0408_00026 20,52,62,72,94,96,107,118,134,141,145,153,182,207,230,270,421,424,481,487,508,550,558,588,626,635,727,864,968,989 +0408_00027 15,89,122,134,139,153,173,185,199,220,245,311,326,330,340,370,379,461,506,508,524,533,538,569,575,580,582,626,632,649,662,671,675,782,791,806,836,841,850,918,920,930,936,948,964,968,974,1019 +0408_00028 20,62,94,96,128,134,141,145,153,182,207,230,257,270,281,421,478,480,481,487,508,516,550,555,558,588,626,635,674,692,727,864,871,917,927,968,970,989 +0408_00029 77,96,134,153,171,263,272,316,372,383,389,401,479,481,487,503,550,603,654,662,714,762,778,786,797,812,866,893,896,958,968 +0408_00030 20,94,129,134,169,176,201,438,456,481,508,550,617,626,635,716,727,862,887,897,947,968 +0408_00031 20,62,63,77,94,96,97,107,134,145,153,207,210,230,251,270,285,310,366,401,421,481,487,508,516,526,550,558,588,602,626,649,673,683,727,739,842,968,989 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15,54,73,89,134,153,167,170,192,220,245,274,301,303,311,326,327,330,346,347,353,369,397,400,435,452,461,473,486,508,515,544,562,566,567,568,597,626,640,660,674,705,719,720,724,743,748,787,790,791,810,839,845,905,936,968,974,1001,1016 +0408_00039 20,76,90,94,107,110,134,141,153,182,207,222,236,254,270,281,419,481,492,508,516,532,550,558,582,620,626,635,640,676,697,727,733,739,802,819,867,868,917,947,948,952,961,968,970,989,994 +0408_00040 20,62,76,90,94,96,107,134,141,145,153,182,203,207,222,230,241,270,281,419,421,481,487,508,516,540,550,558,588,603,626,629,635,727,739,802,864,867,917,948,952,968,970,989 +0408_00041 4,73,88,89,134,148,151,153,170,220,289,295,304,311,312,319,326,327,330,346,347,369,383,435,461,473,515,549,550,562,583,597,626,660,685,705,709,712,714,719,724,743,778,787,790,791,825,850,905,921,931,936,939,948,950,968,974,978 +0408_00042 20,52,74,90,94,107,110,141,153,156,159,207,222,236,254,381,406,419,452,481,492,508,516,532,626,727,739,802,868,917,948,961,994,1024 +0408_00043 15,20,24,32,87,89,94,96,134,136,272,282,329,347,380,413,414,418,442,466,474,487,503,506,508,512,532,540,542,550,590,620,626,654,662,677,714,727,741,746,786,797,799,840,967,968,980,1018 +0408_00044 20,39,47,49,76,94,107,116,134,141,153,182,207,262,270,281,427,481,508,516,527,550,558,602,620,626,635,640,673,676,690,697,727,733,739,802,819,842,917,947,948,952,968,970,987,989 +0408_00045 1,4,10,73,89,120,134,153,160,170,220,239,289,304,311,312,319,326,327,330,346,347,369,435,461,473,495,515,549,551,562,597,626,660,705,719,722,724,743,744,778,787,791,810,825,850,888,921,931,936,948,968,974 +0408_00046 4,70,77,85,134,136,153,171,316,347,362,372,408,479,481,487,523,544,549,550,662,679,683,705,753,762,778,781,786,797,812,832,896,899,948,958,968,1008 +0408_00047 7,20,62,94,96,107,134,141,145,153,199,207,210,216,230,241,251,270,310,381,406,421,427,449,481,487,498,508,516,550,558,588,602,626,673,727,739,802,842,917,948,968,989,1023 +0408_00048 20,39,49,90,94,107,110,141,153,172,207,222,236,254,419,481,492,508,516,527,532,582,626,635,727,739,779,802,823,852,868,917,947,948,952,961,994 +0408_00049 4,15,54,73,89,134,137,151,153,170,182,192,193,195,220,245,248,274,301,311,326,327,330,346,347,369,400,435,452,461,473,508,515,544,549,562,566,568,597,626,660,674,705,719,724,743,748,778,787,790,791,839,845,856,905,936,948,958,968,974,1001,1016 +0408_00050 20,94,96,128,134,138,145,153,206,256,270,297,298,359,374,421,445,480,487,508,510,516,550,626,727,818,871,897,898,927,968 +0408_00051 14,15,41,54,134,147,167,192,206,245,274,353,369,397,400,452,461,508,515,544,566,568,569,626,640,743,748,839,845,930,968,1001,1016 +0408_00052 20,39,40,47,49,52,94,107,116,141,153,156,207,236,254,381,406,427,452,481,508,516,527,602,626,673,727,739,762,802,842,868,917,948,987,994,1024 +0408_00053 1,67,134,177,205,245,262,266,311,316,319,377,404,405,422,461,508,524,576,585,603,686,738,803,808,916,944,948,968,969,982,995 +0408_00054 20,94,153,185,391,480,497,508,530,556,626,727,752,778,803,976 +0408_00055 20,21,94,134,141,148,177,188,226,268,304,353,369,371,381,430,469,476,508,510,515,550,551,598,626,640,712,727,735,825,850,968 +0408_00056 20,37,62,94,96,134,145,153,270,295,334,421,480,487,508,522,550,588,626,702,727,901,968 +0408_00057 20,39,47,49,94,107,116,141,153,172,207,427,470,481,508,516,527,602,626,635,673,690,727,739,779,802,823,842,852,917,948,952,987 +0408_00058 77,96,116,134,147,153,168,171,198,233,236,238,254,272,278,319,340,347,372,481,487,524,549,550,612,654,670,714,719,760,849,852,948,958,968,1005,1006 +0408_00059 20,62,76,90,94,96,107,110,134,141,145,153,182,207,222,230,236,254,270,281,419,421,481,487,492,508,516,532,550,558,582,588,626,635,727,739,802,864,867,868,917,948,952,961,968,970,989,994 +0408_00060 20,52,62,94,96,107,134,141,145,153,156,207,210,230,236,251,254,270,310,381,406,421,427,449,452,481,487,498,508,516,550,558,588,602,626,673,727,739,762,802,842,868,917,948,968,989,994,1024 +0408_00061 105,119,131,134,153,166,184,207,211,220,221,240,245,253,262,310,326,367,390,394,399,400,403,405,411,423,467,489,495,506,508,515,524,525,532,538,576,582,585,596,607,615,616,626,647,658,662,668,697,704,710,746,841,874,892,919,928,934,948,968,1006,1018,1024 +0408_00062 20,39,47,49,62,76,94,96,107,116,134,141,145,153,182,207,230,262,270,281,421,427,481,487,508,516,527,550,558,588,602,626,635,673,690,727,739,802,842,864,917,948,952,968,970,987,989 +0408_00063 20,39,49,62,94,96,107,134,141,145,153,172,207,210,230,251,270,310,421,427,470,481,487,498,508,516,527,550,558,588,602,626,635,673,727,732,739,779,802,823,842,852,917,948,952,968,989 +0408_00064 20,35,62,94,96,107,134,145,153,196,207,208,230,270,390,421,487,508,531,550,558,588,626,678,727,900,968,976,989 +0408_00065 4,15,54,134,167,192,201,245,274,301,303,347,353,397,400,452,461,508,515,544,549,566,568,604,626,640,674,689,705,743,748,778,839,845,944,948,968,1001,1016 +0408_00066 20,94,107,118,141,153,185,188,207,225,231,250,277,293,342,359,363,399,441,481,508,556,626,635,662,679,727,778,881,915,948,974,1015 +0408_00067 20,94,96,134,272,383,389,392,421,456,479,487,495,503,508,550,611,626,654,662,673,714,727,757,762,783,786,797,838,896,946,950,968 +0408_00068 39,96,134,188,272,278,282,349,383,389,402,479,487,503,508,550,654,662,714,762,786,797,798,814,824,850,896,909,968,980 +0408_00069 39,74,85,134,264,278,282,283,298,349,353,479,487,508,550,552,598,626,640,662,683,720,729,762,778,781,786,797,798,799,850,862,896,968 +0408_00070 20,94,153,391,480,497,508,530,556,626,662,727,752,778,803,918,976 +0408_00071 20,94,107,118,141,153,185,188,207,225,231,250,277,293,342,359,363,399,441,481,508,556,626,635,662,679,727,778,881,915,948,974,1015 +0408_00072 4,15,24,59,73,89,94,121,129,134,153,175,195,201,214,226,270,273,281,283,301,306,311,326,347,353,360,363,378,389,408,461,486,515,549,550,570,626,640,666,705,706,711,713,715,724,753,776,777,778,782,783,814,837,858,948,951,968,998,999 +0408_00073 5,15,19,20,21,25,26,89,107,117,134,148,153,165,214,222,245,255,267,269,285,288,308,311,315,326,343,351,357,361,399,401,408,450,490,492,499,503,508,513,517,558,566,580,603,614,626,647,656,727,742,744,772,819,836,840,855,898,900,926,936,948,968,996,1014,1022 +0408_00074 5,15,20,21,25,26,89,117,120,134,148,153,161,165,177,214,222,245,255,285,288,302,308,315,326,351,357,358,399,406,408,490,492,499,500,508,513,566,572,574,579,585,603,614,626,635,647,656,727,735,742,763,772,855,863,898,926,936,948,968,973,981,988,1014,1022 +0408_00075 15,20,26,44,45,58,60,77,80,89,92,99,136,146,153,159,161,173,175,207,222,229,231,236,243,244,270,276,285,314,318,332,343,360,366,371,382,401,453,479,480,492,499,508,516,530,605,609,618,621,626,655,670,686,690,726,727,746,758,762,769,772,795,802,806,808,818,836,883,922,933,936,941,948,957,964,970,971,983,1009 +0408_00076 15,20,26,44,58,60,77,89,94,128,136,153,159,161,173,175,207,222,229,231,243,244,270,276,278,285,318,332,343,366,371,382,401,439,453,480,492,499,501,508,516,530,584,605,609,618,621,626,655,670,686,690,726,727,746,758,762,769,772,795,802,806,818,836,871,883,922,927,933,936,941,948,957,964,971,983,1009 +0408_00077 10,11,14,42,75,138,153,172,202,247,259,262,380,391,438,451,461,494,508,521,551,556,589,662,777,778,786,820,827,909,915,948 +0408_00078 15,20,26,44,58,60,77,89,94,136,153,161,173,175,207,222,229,231,243,244,261,276,285,318,330,332,343,382,401,453,480,492,499,508,530,605,609,618,626,655,670,677,686,690,726,727,746,752,758,762,769,772,795,802,806,818,836,883,922,933,936,941,948,957,964,971,983,1009 +0408_00079 15,20,21,26,58,60,89,94,95,153,207,216,222,231,237,244,261,285,288,330,332,343,382,388,401,453,470,480,492,494,497,499,508,530,586,605,609,618,626,633,655,670,677,688,690,691,726,727,746,752,758,762,772,795,802,806,818,836,933,936,948,961,964,983 +0408_00080 15,20,26,44,60,89,94,153,159,161,207,222,229,231,243,244,261,285,330,343,379,401,414,417,453,480,489,492,499,508,530,566,605,609,613,618,623,626,655,659,670,674,677,686,690,726,727,752,758,762,769,772,793,795,802,806,818,851,873,883,936,948,949,952,964,971,983,1009,1022 +0408_00081 20,57,62,84,96,138,142,153,183,207,267,280,283,292,308,320,347,370,390,429,430,465,497,508,530,540,542,544,556,600,625,626,640,662,700,718,727,734,748,755,763,778,779,781,826,831,833,877,911,918,919,921,932,948,954,955,987,994,1019 +0408_00082 20,26,50,57,62,64,96,153,154,183,207,221,227,258,280,283,292,308,312,347,361,370,390,430,447,481,492,497,508,530,540,542,544,556,558,599,600,622,625,626,639,640,662,692,700,718,727,748,755,763,778,779,781,826,831,833,850,864,918,919,932,948,954,955,987,994,1019 diff --git a/processed_data/0408/0408_fingerprints_ecfp6_isomeric_success.tsv b/processed_data/0408/0408_fingerprints_ecfp6_isomeric_success.tsv new file mode 100644 index 000000000..c9df3187b --- /dev/null +++ b/processed_data/0408/0408_fingerprints_ecfp6_isomeric_success.tsv @@ -0,0 +1,83 @@ +id bits.on +0408_00001 19,20,77,83,94,107,110,134,141,153,207,275,319,340,347,384,405,422,430,472,481,508,524,626,686,727,776,789,823,824,948,965,968,989 +0408_00002 20,93,94,107,141,153,202,207,217,231,259,261,341,463,481,508,545,626,642,659,698,704,727,756,771,776,778,789,833,915 +0408_00003 45,77,92,139,146,153,236,413,481,508,609,626,913 +0408_00004 20,51,94,107,141,153,174,207,217,231,270,294,341,353,360,481,504,508,516,545,552,626,643,727,771,776,778,789,986 +0408_00005 15,20,32,79,89,94,199,233,237,411,438,508,626,662,677,727,772,924 +0408_00006 62,134,317,344,370,405,422,479,481,486,511,580,662,678,690,691,729,750,787,806,828,887,905,944,960,968,989,1006 +0408_00007 134,169,189,245,251,390,403,452,479,506,508,662,663,675,766,837,968,981,997 +0408_00008 97,98,110,134,206,218,223,245,289,343,486,506,508,524,582,583,657,658,662,727,946,960,981,984 +0408_00009 20,94,107,141,153,188,206,207,217,231,310,363,423,481,508,581,626,727,776,789,881,915,948,992,1015 +0408_00010 15,20,80,89,94,134,199,201,245,264,411,429,508,554,626,662,677,727,772,842,954,1022 +0408_00011 20,52,72,94,107,118,134,141,153,182,207,270,281,424,481,508,550,558,620,626,635,640,676,697,727,733,819,947,968,970,989 +0408_00012 19,44,56,65,89,124,134,139,153,163,172,192,199,207,311,319,326,327,330,369,374,405,422,436,461,464,481,486,524,525,558,566,580,625,626,629,638,678,680,690,719,728,755,783,791,887,919,936,959,960,968,974,975 +0408_00013 85,89,134,139,153,159,167,169,197,212,227,236,245,277,285,311,326,351,361,387,390,401,434,442,452,461,506,508,524,569,626,630,657,662,710,719,743,766,806,936,952,968,974 +0408_00014 19,20,40,94,107,134,141,153,207,270,281,481,482,508,528,550,558,620,626,640,676,727,733,747,776,789,819,947,968,970,989 +0408_00015 20,55,94,107,141,207,270,508,626,727,802,948 +0408_00016 19,56,65,85,89,134,139,153,155,159,172,197,212,311,319,326,351,387,390,401,405,422,436,442,461,481,486,524,525,558,566,580,625,626,629,653,678,690,710,719,728,743,755,783,887,935,936,960,968,974,975,990 +0408_00017 20,39,49,94,107,141,153,171,207,266,481,508,527,545,626,727,776,789,802,948 +0408_00018 20,84,94,107,141,145,153,207,228,242,254,294,365,481,508,598,626,727,802,948,994 +0408_00019 15,19,56,65,89,122,134,139,153,172,199,311,318,319,326,330,349,361,405,422,436,445,461,481,486,524,525,558,566,580,625,626,629,632,678,690,728,755,760,782,783,791,836,850,887,920,930,936,960,964,968,974,975,1019 +0408_00020 67,77,85,89,132,134,137,139,145,153,159,168,197,209,212,245,304,311,315,317,319,326,351,387,390,401,405,422,436,442,461,479,486,508,524,544,582,614,626,631,662,699,704,710,719,743,783,787,804,836,866,936,968,974 +0408_00021 32,89,130,134,139,153,163,167,169,199,207,236,245,277,311,326,327,330,369,374,391,434,452,461,506,508,524,569,626,638,657,662,680,719,766,791,806,810,919,936,952,968,974 +0408_00022 10,19,56,65,89,134,139,153,172,192,230,254,294,305,311,319,326,327,330,336,347,374,405,416,422,436,461,464,467,481,486,524,525,549,558,566,580,625,626,629,678,690,694,719,728,755,783,791,798,874,887,911,919,936,948,959,960,968,974,975 +0408_00023 64,67,89,120,129,132,134,139,153,163,168,199,207,244,245,309,311,319,326,327,330,337,369,374,405,422,461,481,486,506,508,524,532,582,615,626,631,638,662,669,680,719,720,783,791,792,797,860,868,876,887,889,919,936,968,974 +0408_00024 20,94,153,348,370,480,508,530,626,727,752,778,863,976 +0408_00025 20,52,62,72,94,96,107,118,134,141,145,153,182,207,230,270,421,424,481,487,508,550,558,588,626,635,727,864,968,989 +0408_00026 19,20,62,94,96,107,134,141,145,153,207,230,270,421,449,481,482,487,508,528,550,558,588,626,727,747,776,789,968,989 +0408_00027 15,89,122,134,139,153,173,185,199,220,245,311,326,330,340,370,379,461,506,508,524,533,538,569,575,580,582,626,632,649,662,671,675,782,791,806,836,841,850,918,920,930,936,948,964,968,974,1019 +0408_00028 20,62,94,96,128,134,141,145,153,182,207,230,257,270,281,421,478,480,481,487,508,516,550,555,558,588,626,635,674,692,727,864,871,917,927,968,970,989 +0408_00029 77,96,134,153,171,263,272,316,372,383,389,401,479,481,487,503,550,603,654,662,714,762,778,786,797,812,866,893,896,958,968 +0408_00030 20,94,129,134,169,176,201,438,456,481,508,550,617,626,635,716,727,862,887,897,947,968 +0408_00031 20,62,63,77,94,96,97,107,134,145,153,207,210,230,251,270,285,310,366,401,421,481,487,508,516,526,550,558,588,602,626,649,673,683,727,739,842,968,989 +0408_00032 20,94,153,480,497,508,530,626,684,727,752,778,803,976 +0408_00033 20,52,64,94,96,107,118,134,141,153,182,207,272,372,383,389,407,479,481,487,503,508,550,603,626,635,654,662,714,727,762,778,786,797,812,849,893,896,921,951,968,989 +0408_00034 19,20,58,64,94,96,107,134,141,153,207,214,269,272,372,383,389,407,479,481,487,503,508,550,603,615,626,654,662,714,727,762,776,778,786,789,797,812,893,896,968,989 +0408_00035 15,20,26,39,49,89,94,141,153,175,190,207,223,237,366,371,397,415,456,481,508,524,527,589,612,626,635,647,677,727,772,777,785,802,852,871,891,948,964,969 +0408_00036 7,20,39,40,47,49,94,107,116,141,153,199,207,216,241,381,406,427,481,508,516,527,602,626,673,727,739,802,842,917,948,987,1023 +0408_00037 20,39,49,94,107,134,141,153,172,207,251,270,281,310,311,427,470,481,498,508,516,527,550,558,602,620,626,635,640,673,676,727,732,733,739,779,802,819,823,842,852,917,947,948,952,968,970,989 +0408_00038 15,54,73,89,134,153,167,170,192,220,245,274,301,303,311,326,327,330,346,347,353,369,397,400,435,452,461,473,486,508,515,544,562,566,567,568,597,626,640,660,674,705,719,720,724,743,748,787,790,791,810,839,845,905,936,968,974,1001,1016 +0408_00039 20,76,90,94,107,110,134,141,153,182,207,222,236,254,270,281,419,481,492,508,516,532,550,558,582,620,626,635,640,676,697,727,733,739,802,819,867,868,917,947,948,952,961,968,970,989,994 +0408_00040 20,62,76,90,94,96,107,134,141,145,153,182,203,207,222,230,241,270,281,419,421,481,487,508,516,540,550,558,588,603,626,629,635,727,739,802,864,867,917,948,952,968,970,989 +0408_00041 4,73,88,89,134,148,151,153,170,220,289,295,304,311,312,319,326,327,330,346,347,369,383,435,461,473,515,549,550,562,583,597,626,660,685,705,709,712,714,719,724,743,778,787,790,791,825,850,905,921,931,936,939,948,950,968,974,978 +0408_00042 20,52,74,90,94,107,110,141,153,156,159,207,222,236,254,381,406,419,452,481,492,508,516,532,626,727,739,802,868,917,948,961,994,1024 +0408_00043 15,20,24,32,87,89,94,96,134,136,272,282,329,347,380,413,414,418,442,466,474,487,503,506,508,512,532,540,542,550,590,620,626,654,662,677,714,727,741,746,786,797,799,840,967,968,980,1018 +0408_00044 20,39,47,49,76,94,107,116,134,141,153,182,207,262,270,281,427,481,508,516,527,550,558,602,620,626,635,640,673,676,690,697,727,733,739,802,819,842,917,947,948,952,968,970,987,989 +0408_00045 1,4,10,73,89,120,134,153,160,170,220,239,289,304,311,312,319,326,327,330,346,347,369,435,461,473,495,515,549,551,562,597,626,660,705,719,722,724,743,744,778,787,791,810,825,850,888,921,931,936,948,968,974 +0408_00046 4,70,77,85,134,136,153,171,316,347,362,372,408,479,481,487,523,544,549,550,662,679,683,705,753,762,778,781,786,797,812,832,896,899,948,958,968,1008 +0408_00047 7,20,62,94,96,107,134,141,145,153,199,207,210,216,230,241,251,270,310,381,406,421,427,449,481,487,498,508,516,550,558,588,602,626,673,727,739,802,842,917,948,968,989,1023 +0408_00048 20,39,49,90,94,107,110,141,153,172,207,222,236,254,419,481,492,508,516,527,532,582,626,635,727,739,779,802,823,852,868,917,947,948,952,961,994 +0408_00049 4,15,54,73,89,134,137,151,153,170,182,192,193,195,220,245,248,274,301,311,326,327,330,346,347,369,400,435,452,461,473,508,515,544,549,562,566,568,597,626,660,674,705,719,724,743,748,778,787,790,791,839,845,856,905,936,948,958,968,974,1001,1016 +0408_00050 20,94,96,128,134,138,145,153,206,256,270,297,298,359,374,421,445,480,487,508,510,516,550,626,727,818,871,897,898,927,968 +0408_00051 14,15,41,54,134,147,167,192,206,245,274,353,369,397,400,452,461,508,515,544,566,568,569,626,640,743,748,839,845,930,968,1001,1016 +0408_00052 20,39,40,47,49,52,94,107,116,141,153,156,207,236,254,381,406,427,452,481,508,516,527,602,626,673,727,739,762,802,842,868,917,948,987,994,1024 +0408_00053 1,67,134,177,205,245,262,266,311,316,319,377,404,405,422,461,508,524,576,585,603,686,738,803,808,916,944,948,968,969,982,995 +0408_00054 20,94,153,185,391,480,497,508,530,556,626,727,752,778,803,976 +0408_00055 20,21,94,134,141,148,177,188,226,268,304,353,369,371,381,430,469,476,508,510,515,550,551,598,626,640,712,727,735,825,850,968 +0408_00056 20,37,62,94,96,134,145,153,270,295,334,421,480,487,508,522,550,588,626,702,727,901,968 +0408_00057 20,39,47,49,94,107,116,141,153,172,207,427,470,481,508,516,527,602,626,635,673,690,727,739,779,802,823,842,852,917,948,952,987 +0408_00058 77,96,116,134,147,153,168,171,198,233,236,238,254,272,278,319,340,347,372,481,487,524,549,550,612,654,670,714,719,760,849,852,948,958,968,1005,1006 +0408_00059 20,62,76,90,94,96,107,110,134,141,145,153,182,207,222,230,236,254,270,281,419,421,481,487,492,508,516,532,550,558,582,588,626,635,727,739,802,864,867,868,917,948,952,961,968,970,989,994 +0408_00060 20,52,62,94,96,107,134,141,145,153,156,207,210,230,236,251,254,270,310,381,406,421,427,449,452,481,487,498,508,516,550,558,588,602,626,673,727,739,762,802,842,868,917,948,968,989,994,1024 +0408_00061 105,119,131,134,153,166,184,207,211,220,221,240,245,253,262,310,326,367,390,394,399,400,403,405,411,423,467,489,495,506,508,515,524,525,532,538,576,582,585,596,607,615,616,626,647,658,662,668,697,704,710,746,841,874,892,919,928,934,948,968,1006,1018,1024 +0408_00062 20,39,47,49,62,76,94,96,107,116,134,141,145,153,182,207,230,262,270,281,421,427,481,487,508,516,527,550,558,588,602,626,635,673,690,727,739,802,842,864,917,948,952,968,970,987,989 +0408_00063 20,39,49,62,94,96,107,134,141,145,153,172,207,210,230,251,270,310,421,427,470,481,487,498,508,516,527,550,558,588,602,626,635,673,727,732,739,779,802,823,842,852,917,948,952,968,989 +0408_00064 16,20,62,94,96,107,134,145,153,207,230,270,390,421,441,487,508,550,558,588,626,680,727,775,784,968,976,989,1012 +0408_00065 4,15,54,134,167,192,201,245,274,301,303,347,353,397,400,452,461,508,515,544,549,566,568,604,626,640,674,689,705,743,748,778,839,845,944,948,968,1001,1016 +0408_00066 20,94,107,118,141,153,185,188,207,225,231,250,277,293,342,359,363,399,441,481,508,556,626,635,662,679,727,778,881,915,948,974,1015 +0408_00067 20,94,96,134,272,383,389,392,421,456,479,487,495,503,508,550,611,626,654,662,673,714,727,757,762,783,786,797,838,896,946,950,968 +0408_00068 39,96,134,188,272,278,282,349,383,389,402,479,487,503,508,550,654,662,714,762,786,797,798,814,824,850,896,909,968,980 +0408_00069 39,74,85,134,264,278,282,283,298,349,353,479,487,508,550,552,598,626,640,662,683,720,729,762,778,781,786,797,798,799,850,862,896,968 +0408_00070 20,94,153,391,480,497,508,530,556,626,662,727,752,778,803,918,976 +0408_00071 20,94,107,118,141,153,185,188,207,225,231,250,277,293,342,359,363,399,441,481,508,556,626,635,662,679,727,778,881,915,948,974,1015 +0408_00072 4,15,24,59,73,89,94,121,129,134,153,175,195,201,214,226,270,273,281,283,301,306,311,326,347,353,360,363,378,389,408,461,486,515,549,550,570,626,640,666,705,706,711,713,715,724,753,776,777,778,782,783,814,837,858,948,951,968,998,999 +0408_00073 15,20,25,26,36,61,72,85,89,102,129,134,139,141,148,153,205,211,222,233,245,255,305,315,326,350,351,357,358,399,408,413,469,499,508,513,517,523,527,566,603,610,626,640,681,704,727,730,755,766,768,772,774,790,801,819,822,836,852,855,862,898,926,936,948,968,1009,1019,1022 +0408_00074 15,20,21,25,26,36,61,72,85,89,117,129,134,139,141,148,153,208,216,222,245,255,302,305,313,315,326,351,357,358,399,401,408,449,458,472,499,508,513,566,603,626,627,648,649,681,713,727,733,749,751,755,768,772,782,801,836,852,855,862,898,926,948,968,973,1019,1022 +0408_00075 4,5,15,20,26,35,39,45,49,60,64,76,80,85,87,89,92,99,118,120,146,152,153,159,163,170,180,207,222,228,231,236,243,252,270,281,285,290,314,316,326,351,360,366,368,370,391,401,408,420,424,437,479,499,508,516,524,530,552,594,602,609,626,664,690,726,727,753,758,759,772,802,808,818,860,936,948,949,964,970,976,999,1009 +0408_00076 4,5,15,20,26,35,39,49,60,64,76,85,87,89,94,118,120,128,152,153,159,163,170,180,207,222,228,231,252,270,278,281,285,290,316,326,351,366,368,370,391,401,408,420,424,437,439,480,499,501,508,516,524,530,552,584,594,602,609,626,664,690,726,727,753,758,759,772,802,818,860,871,927,936,948,949,964,976,999,1009 +0408_00077 10,11,14,42,75,138,153,172,202,247,259,262,380,391,438,451,461,494,508,521,551,556,589,662,777,778,786,820,827,909,915,948 +0408_00078 5,15,20,26,35,39,49,60,64,76,85,87,89,94,118,120,152,153,163,170,180,182,207,222,228,231,252,261,281,285,290,316,326,351,368,370,391,401,408,420,424,437,480,499,508,530,552,594,602,609,626,664,690,710,726,727,752,753,758,759,772,802,818,860,936,948,949,964,976,999,1009 +0408_00079 15,20,26,39,60,71,76,85,87,89,94,120,153,163,170,182,207,215,222,223,231,252,261,285,290,316,370,391,398,401,424,437,480,491,499,503,508,530,580,594,602,609,614,626,664,690,697,710,726,727,752,758,759,772,801,802,818,860,909,915,936,948,964,967,972,976 +0408_00080 5,15,20,26,49,60,76,85,87,89,94,108,118,153,163,182,207,222,228,231,252,261,281,285,290,316,326,340,351,352,401,402,408,424,437,480,482,499,508,530,566,609,626,657,690,710,713,727,752,753,759,772,777,802,818,851,860,879,936,948,964,969,976,987,999,1003,1009,1015,1022 +0408_00081 20,57,62,84,96,138,142,153,183,207,267,280,283,292,308,320,347,370,390,429,430,465,497,508,530,540,542,544,556,600,625,626,640,662,700,718,727,734,748,755,763,778,779,781,826,831,833,877,911,918,919,921,932,948,954,955,987,994,1019 +0408_00082 20,26,50,57,62,64,96,153,154,183,207,221,227,258,280,283,292,308,312,347,361,370,390,430,447,481,492,497,508,530,540,542,544,556,558,599,600,622,625,626,639,640,662,692,700,718,727,748,755,763,778,779,781,826,831,833,850,864,918,919,932,948,954,955,987,994,1019 diff --git a/processed_data/0408/0408_fingerprints_maccs_canonical_success.tsv b/processed_data/0408/0408_fingerprints_maccs_canonical_success.tsv new file mode 100644 index 000000000..d116ab0a2 --- /dev/null +++ b/processed_data/0408/0408_fingerprints_maccs_canonical_success.tsv @@ -0,0 +1,83 @@ +id bits.on +0408_00001 54,65,75,77,79,80,83,84,85,90,93,95,96,104,108,111,120,121,122,123,131,137,139,142,148,151,154,155,156,157,158,159,160,161,162,164,165 +0408_00002 25,43,54,77,78,84,90,91,95,100,104,106,111,118,119,123,131,139,142,147,151,153,154,155,156,157,158,159,161,164 +0408_00003 39,40,48,51,53,55,58,60,61,67,69,73,82,84,88,90,97,100,102,104,106,111,112,124,130,131,132,136,138,139,146,147,148,151,153,155,158,159,161,164 +0408_00004 37,43,54,77,82,84,90,91,95,100,104,106,110,111,117,118,123,131,136,139,142,146,147,151,153,154,155,156,157,158,159,161,164 +0408_00005 54,82,83,90,91,95,96,100,104,111,118,121,123,131,137,139,147,151,153,154,156,157,158,159,161,164,165 +0408_00006 38,54,65,77,79,80,83,84,96,98,105,120,121,131,133,135,137,142,151,156,158,161,162,163,165 +0408_00007 37,43,53,65,77,80,89,92,97,98,106,110,113,117,120,121,127,131,136,137,142,143,151,154,156,159,161,162,163,164,165 +0408_00008 37,38,43,53,54,65,77,79,80,83,89,92,95,96,97,98,105,106,110,113,117,120,121,127,131,136,137,142,143,146,151,154,156,159,161,162,163,164,165 +0408_00009 54,84,86,88,90,91,93,95,104,111,115,116,123,131,139,147,151,153,154,155,156,157,158,159,160,161,164 +0408_00010 54,83,90,91,92,95,96,104,110,111,117,121,123,127,131,132,136,137,139,143,146,147,151,154,156,157,158,159,161,164,165 +0408_00011 54,84,90,95,104,111,113,123,127,131,139,143,146,151,152,154,155,156,157,158,159,161,162,163,164,165 +0408_00012 38,53,54,57,62,65,72,75,77,79,80,82,83,84,85,89,90,91,92,95,96,97,98,105,109,110,117,120,121,122,127,131,132,133,135,137,139,140,142,143,146,148,150,151,152,153,155,156,157,158,159,161,162,163,164,165 +0408_00013 37,53,54,57,62,65,72,75,77,80,82,83,85,89,90,91,92,95,96,97,98,106,109,110,113,117,120,121,122,127,131,132,133,136,137,139,140,142,143,144,146,148,150,151,152,153,154,155,156,157,158,159,161,162,163,164,165 +0408_00014 54,84,90,95,104,111,113,123,127,131,139,143,146,151,152,154,155,156,157,158,159,161,162,163,164,165 +0408_00015 53,89,123,131,136,139,140,146,154,157,159,160,164 +0408_00016 38,53,54,57,62,65,72,75,77,79,80,82,83,84,85,89,90,91,92,95,96,97,98,105,109,110,117,120,121,122,127,131,132,133,135,137,139,140,142,143,146,148,150,151,152,153,155,156,157,158,159,161,162,163,164,165 +0408_00017 54,74,84,90,95,104,111,115,123,131,139,149,151,154,155,156,157,158,159,160,161,164 +0408_00018 54,84,90,91,95,114,115,123,131,139,149,151,154,155,156,157,158,159,160,161,164 +0408_00019 38,53,57,62,65,72,75,77,79,80,82,83,84,85,89,90,91,92,96,97,98,104,105,109,110,111,117,120,121,122,127,128,129,131,132,133,135,137,139,142,143,146,148,150,151,152,153,155,156,157,158,159,161,162,163,164,165 +0408_00020 38,53,54,57,62,65,72,75,77,79,80,82,83,85,89,90,91,92,95,96,97,98,105,109,110,113,117,120,121,122,127,131,132,133,137,139,140,142,143,146,148,150,151,152,153,154,155,156,157,158,159,161,162,163,164,165 +0408_00021 37,53,54,57,62,65,72,75,77,80,82,83,85,89,90,91,92,95,96,97,98,106,109,110,113,117,120,121,122,127,131,132,133,136,137,139,140,142,143,144,146,148,150,151,152,153,154,155,156,157,158,159,161,162,163,164,165 +0408_00022 38,53,57,62,65,72,75,77,79,80,82,83,84,85,89,90,92,93,95,96,97,98,105,109,110,117,120,121,122,126,127,131,132,133,135,137,139,140,142,143,146,148,150,151,152,153,155,156,157,158,159,160,161,162,163,164,165 +0408_00023 25,38,43,53,54,57,62,65,72,75,77,79,80,82,83,84,85,89,90,91,92,95,96,97,98,105,106,109,110,113,117,120,121,122,127,131,132,133,135,137,139,140,142,143,146,148,150,151,152,153,154,155,156,157,158,159,161,162,163,164,165 +0408_00024 90,91,104,118,123,131,132,136,139,140,146,147,154,155,157,159,164 +0408_00025 54,84,90,95,104,111,123,131,139,151,154,155,156,157,158,159,161,162,163,164,165 +0408_00026 54,84,90,95,104,111,123,131,139,151,154,155,156,157,158,159,161,162,163,164,165 +0408_00027 37,53,57,62,65,72,75,77,80,82,83,85,89,90,91,92,96,97,98,104,106,109,110,111,113,117,120,121,122,127,128,129,131,132,133,136,137,139,140,142,143,144,146,148,150,151,152,153,154,155,156,157,158,159,160,161,162,163,164,165 +0408_00028 54,79,82,84,90,91,92,95,100,104,110,111,117,123,128,131,132,136,139,142,146,151,153,154,155,156,157,158,159,161,162,163,164,165 +0408_00029 53,65,80,82,83,84,90,91,96,100,105,121,131,137,142,151,153,155,156,158,161,162,163,165 +0408_00030 84,123,131,133,135,139,151,154,156,157,158,159,161,162,163,164,165 +0408_00031 54,79,82,84,90,92,95,100,104,110,111,117,123,128,131,132,136,139,142,146,151,153,154,155,156,157,158,159,161,162,163,164,165 +0408_00032 90,91,104,118,123,129,131,132,136,139,140,146,147,154,155,157,159,164 +0408_00033 54,65,83,84,90,91,95,96,104,105,111,121,123,131,137,139,142,151,154,155,156,157,158,159,161,162,163,164,165 +0408_00034 54,65,83,84,90,91,95,96,104,105,111,121,123,131,137,139,142,151,154,155,156,157,158,159,161,162,163,164,165 +0408_00035 74,75,79,83,84,85,90,91,92,95,96,100,104,110,111,115,117,118,121,122,123,128,131,136,137,139,142,146,147,148,149,150,151,153,154,155,156,157,158,159,160,161,164,165 +0408_00036 54,74,79,84,90,92,95,104,110,111,115,117,123,131,136,139,141,142,146,149,151,154,155,156,157,158,159,160,161,164 +0408_00037 54,74,79,84,90,92,95,104,110,111,113,115,117,123,127,131,136,139,140,142,143,146,149,151,152,154,155,156,157,158,159,160,161,162,163,164,165 +0408_00038 53,54,57,72,82,89,90,91,98,105,109,113,120,123,125,126,127,131,132,137,139,140,143,144,145,146,150,152,153,154,155,157,159,162,163,164,165 +0408_00039 54,79,84,90,91,92,95,104,110,111,113,114,115,117,123,127,131,136,139,140,142,143,146,149,151,152,154,155,156,157,158,159,160,161,162,163,164,165 +0408_00040 54,74,79,84,90,92,95,104,110,111,117,123,131,136,139,142,146,149,151,154,155,156,157,158,159,160,161,162,163,164,165 +0408_00041 53,54,57,72,82,89,90,91,93,98,99,109,113,123,126,127,131,132,137,138,139,140,143,144,145,146,150,152,153,155,157,159,160,162,163,164,165 +0408_00042 54,79,84,90,91,92,95,110,114,115,117,123,131,136,139,141,142,146,149,151,154,155,156,157,158,159,160,161,164 +0408_00043 54,65,79,82,83,90,91,95,96,98,100,104,105,111,120,121,123,129,131,137,139,142,144,145,151,153,154,156,157,158,159,161,162,163,164,165 +0408_00044 54,74,79,84,90,92,95,104,110,111,113,115,117,123,127,131,136,139,140,142,143,146,149,151,152,154,155,156,157,158,159,160,161,162,163,164,165 +0408_00045 53,54,57,72,82,89,90,91,93,98,99,109,113,123,126,127,131,132,137,138,139,140,143,144,145,146,149,150,152,153,155,157,159,160,162,163,164,165 +0408_00046 53,65,80,82,83,84,90,91,93,96,97,100,105,113,121,126,127,131,137,142,143,151,152,153,155,156,157,158,160,161,162,163,164,165 +0408_00047 54,74,79,84,90,92,95,104,110,111,117,123,131,136,139,142,146,149,151,154,155,156,157,158,159,160,161,162,163,164,165 +0408_00048 54,74,79,84,90,91,92,95,104,110,111,114,115,117,123,131,136,139,141,142,146,149,151,154,155,156,157,158,159,160,161,164 +0408_00049 53,54,57,72,82,89,90,91,93,98,105,109,113,120,123,125,126,127,131,132,137,139,140,143,144,145,146,150,152,153,154,155,157,159,160,162,163,164,165 +0408_00050 54,82,92,95,100,104,110,117,123,131,132,136,139,146,151,153,154,155,156,157,158,159,161,162,163,164,165 +0408_00051 54,57,72,89,98,105,113,123,125,127,131,137,139,140,143,144,145,146,150,152,154,157,159,162,163,164,165 +0408_00052 54,74,79,84,90,91,92,95,104,110,111,114,115,117,123,131,136,139,141,142,146,149,151,154,155,156,157,158,159,160,161,164 +0408_00053 37,38,65,75,77,79,80,83,85,89,92,93,95,96,97,98,105,106,110,113,117,120,121,122,127,136,137,141,142,143,144,148,149,150,154,156,158,159,160,161,162,163,164,165 +0408_00054 90,91,104,118,123,128,129,131,132,136,139,140,146,147,154,155,157,159,164 +0408_00055 54,72,99,113,123,127,131,139,140,143,144,146,150,152,154,157,159,162,163,164,165 +0408_00056 104,123,132,139,154,155,157,159,162,163,164,165 +0408_00057 54,74,79,84,90,92,95,104,110,111,115,117,123,131,136,139,141,142,146,149,151,154,155,156,157,158,159,160,161,164 +0408_00058 13,24,65,71,75,80,82,83,84,93,94,96,100,102,105,113,121,122,124,126,127,137,142,143,148,151,153,155,156,157,158,160,161,162,163,164,165 +0408_00059 54,79,84,90,91,92,95,104,110,111,114,115,117,123,131,136,139,142,146,149,151,154,155,156,157,158,159,160,161,162,163,164,165 +0408_00060 54,79,84,90,91,92,95,104,110,111,114,115,117,123,131,136,139,142,146,149,151,154,155,156,157,158,159,160,161,162,163,164,165 +0408_00061 37,38,53,54,65,72,75,77,79,80,82,85,89,90,91,92,95,97,98,100,104,105,106,109,110,113,117,120,121,122,127,128,131,132,136,137,138,139,140,142,143,144,145,146,148,149,150,151,152,153,154,155,156,157,158,159,160,161,162,163,164,165 +0408_00062 54,74,79,84,90,92,95,104,110,111,115,117,123,131,136,139,142,146,149,151,154,155,156,157,158,159,160,161,162,163,164,165 +0408_00063 54,74,79,84,90,92,95,104,110,111,115,117,123,131,136,139,142,146,149,151,154,155,156,157,158,159,160,161,162,163,164,165 +0408_00064 54,72,90,104,123,131,132,139,146,152,154,155,157,159,162,163,164,165 +0408_00065 57,72,89,93,98,105,113,123,125,126,127,137,139,140,143,144,145,146,150,152,154,157,159,160,162,163,164,165 +0408_00066 54,84,86,88,90,91,93,95,104,108,111,115,116,118,123,128,129,131,139,147,151,153,154,155,156,157,158,159,160,161,164 +0408_00067 53,65,83,96,97,105,121,123,131,137,139,151,154,156,157,159,161,162,163,164,165 +0408_00068 65,83,96,97,105,121,137,151,154,156,161,162,163,164,165 +0408_00069 53,65,83,96,97,105,113,121,127,131,137,139,143,151,152,154,156,157,159,161,162,163,164,165 +0408_00070 90,91,104,118,123,128,129,131,132,136,139,140,146,147,154,155,157,159,164 +0408_00071 54,84,86,88,90,91,93,95,104,108,111,115,116,118,123,128,129,131,139,147,151,153,154,155,156,157,158,159,160,161,164 +0408_00072 57,62,72,82,83,89,91,93,96,109,113,125,126,127,128,129,131,137,138,139,140,143,144,145,146,149,150,152,153,155,157,159,160,162,163,164,165 +0408_00073 26,50,53,66,72,76,82,89,90,91,96,99,104,105,108,109,112,115,116,118,127,128,129,131,132,136,139,140,143,145,146,147,149,150,152,153,154,155,157,159,160,163,164,165 +0408_00074 26,50,53,66,72,76,82,89,90,91,96,99,104,105,108,109,112,115,116,118,127,128,129,131,132,136,139,140,143,145,146,147,149,150,152,153,154,155,157,159,160,163,164,165 +0408_00075 39,40,48,51,53,55,58,60,61,66,67,69,73,82,88,90,91,92,96,97,100,102,104,105,106,108,110,111,112,115,116,117,118,124,127,128,129,130,131,132,136,138,139,140,141,143,145,146,147,148,149,150,151,152,153,154,155,156,157,158,159,160,161,163,164,165 +0408_00076 54,66,82,90,91,92,95,96,100,104,105,108,110,111,112,115,116,117,118,123,127,128,129,131,132,136,139,140,141,143,145,146,147,149,150,151,152,153,154,155,156,157,158,159,160,161,163,164,165 +0408_00077 47,51,60,61,67,73,78,86,88,93,100,102,108,111,115,116,118,119,124,128,129,132,138,147,148,153,155,158,160,161,164 +0408_00078 66,90,91,96,104,105,108,112,115,116,118,123,127,128,129,131,132,139,140,141,143,145,146,147,149,150,152,154,155,157,159,160,163,164,165 +0408_00079 66,90,91,96,104,105,108,112,115,116,118,123,127,128,129,131,132,139,140,141,143,145,146,147,149,150,152,154,155,157,159,160,163,164,165 +0408_00080 66,90,91,96,104,105,108,112,115,116,118,123,127,128,129,131,132,139,140,141,143,145,146,147,149,150,152,154,155,157,159,160,163,164,165 +0408_00081 29,30,48,49,72,74,85,86,89,93,95,100,102,104,106,108,109,111,112,114,115,116,118,122,123,124,126,128,129,130,132,136,138,139,140,141,146,147,148,149,152,153,154,155,157,158,159,160,161,164 +0408_00082 29,30,48,49,69,72,74,85,86,89,90,91,93,95,99,100,102,104,106,108,109,111,112,114,115,116,118,122,123,124,126,128,129,130,131,132,136,138,139,140,141,146,147,148,149,152,153,154,155,157,158,159,160,161,164 diff --git a/processed_data/0408/0408_fingerprints_maccs_isomeric_success.tsv b/processed_data/0408/0408_fingerprints_maccs_isomeric_success.tsv new file mode 100644 index 000000000..d116ab0a2 --- /dev/null +++ b/processed_data/0408/0408_fingerprints_maccs_isomeric_success.tsv @@ -0,0 +1,83 @@ +id bits.on +0408_00001 54,65,75,77,79,80,83,84,85,90,93,95,96,104,108,111,120,121,122,123,131,137,139,142,148,151,154,155,156,157,158,159,160,161,162,164,165 +0408_00002 25,43,54,77,78,84,90,91,95,100,104,106,111,118,119,123,131,139,142,147,151,153,154,155,156,157,158,159,161,164 +0408_00003 39,40,48,51,53,55,58,60,61,67,69,73,82,84,88,90,97,100,102,104,106,111,112,124,130,131,132,136,138,139,146,147,148,151,153,155,158,159,161,164 +0408_00004 37,43,54,77,82,84,90,91,95,100,104,106,110,111,117,118,123,131,136,139,142,146,147,151,153,154,155,156,157,158,159,161,164 +0408_00005 54,82,83,90,91,95,96,100,104,111,118,121,123,131,137,139,147,151,153,154,156,157,158,159,161,164,165 +0408_00006 38,54,65,77,79,80,83,84,96,98,105,120,121,131,133,135,137,142,151,156,158,161,162,163,165 +0408_00007 37,43,53,65,77,80,89,92,97,98,106,110,113,117,120,121,127,131,136,137,142,143,151,154,156,159,161,162,163,164,165 +0408_00008 37,38,43,53,54,65,77,79,80,83,89,92,95,96,97,98,105,106,110,113,117,120,121,127,131,136,137,142,143,146,151,154,156,159,161,162,163,164,165 +0408_00009 54,84,86,88,90,91,93,95,104,111,115,116,123,131,139,147,151,153,154,155,156,157,158,159,160,161,164 +0408_00010 54,83,90,91,92,95,96,104,110,111,117,121,123,127,131,132,136,137,139,143,146,147,151,154,156,157,158,159,161,164,165 +0408_00011 54,84,90,95,104,111,113,123,127,131,139,143,146,151,152,154,155,156,157,158,159,161,162,163,164,165 +0408_00012 38,53,54,57,62,65,72,75,77,79,80,82,83,84,85,89,90,91,92,95,96,97,98,105,109,110,117,120,121,122,127,131,132,133,135,137,139,140,142,143,146,148,150,151,152,153,155,156,157,158,159,161,162,163,164,165 +0408_00013 37,53,54,57,62,65,72,75,77,80,82,83,85,89,90,91,92,95,96,97,98,106,109,110,113,117,120,121,122,127,131,132,133,136,137,139,140,142,143,144,146,148,150,151,152,153,154,155,156,157,158,159,161,162,163,164,165 +0408_00014 54,84,90,95,104,111,113,123,127,131,139,143,146,151,152,154,155,156,157,158,159,161,162,163,164,165 +0408_00015 53,89,123,131,136,139,140,146,154,157,159,160,164 +0408_00016 38,53,54,57,62,65,72,75,77,79,80,82,83,84,85,89,90,91,92,95,96,97,98,105,109,110,117,120,121,122,127,131,132,133,135,137,139,140,142,143,146,148,150,151,152,153,155,156,157,158,159,161,162,163,164,165 +0408_00017 54,74,84,90,95,104,111,115,123,131,139,149,151,154,155,156,157,158,159,160,161,164 +0408_00018 54,84,90,91,95,114,115,123,131,139,149,151,154,155,156,157,158,159,160,161,164 +0408_00019 38,53,57,62,65,72,75,77,79,80,82,83,84,85,89,90,91,92,96,97,98,104,105,109,110,111,117,120,121,122,127,128,129,131,132,133,135,137,139,142,143,146,148,150,151,152,153,155,156,157,158,159,161,162,163,164,165 +0408_00020 38,53,54,57,62,65,72,75,77,79,80,82,83,85,89,90,91,92,95,96,97,98,105,109,110,113,117,120,121,122,127,131,132,133,137,139,140,142,143,146,148,150,151,152,153,154,155,156,157,158,159,161,162,163,164,165 +0408_00021 37,53,54,57,62,65,72,75,77,80,82,83,85,89,90,91,92,95,96,97,98,106,109,110,113,117,120,121,122,127,131,132,133,136,137,139,140,142,143,144,146,148,150,151,152,153,154,155,156,157,158,159,161,162,163,164,165 +0408_00022 38,53,57,62,65,72,75,77,79,80,82,83,84,85,89,90,92,93,95,96,97,98,105,109,110,117,120,121,122,126,127,131,132,133,135,137,139,140,142,143,146,148,150,151,152,153,155,156,157,158,159,160,161,162,163,164,165 +0408_00023 25,38,43,53,54,57,62,65,72,75,77,79,80,82,83,84,85,89,90,91,92,95,96,97,98,105,106,109,110,113,117,120,121,122,127,131,132,133,135,137,139,140,142,143,146,148,150,151,152,153,154,155,156,157,158,159,161,162,163,164,165 +0408_00024 90,91,104,118,123,131,132,136,139,140,146,147,154,155,157,159,164 +0408_00025 54,84,90,95,104,111,123,131,139,151,154,155,156,157,158,159,161,162,163,164,165 +0408_00026 54,84,90,95,104,111,123,131,139,151,154,155,156,157,158,159,161,162,163,164,165 +0408_00027 37,53,57,62,65,72,75,77,80,82,83,85,89,90,91,92,96,97,98,104,106,109,110,111,113,117,120,121,122,127,128,129,131,132,133,136,137,139,140,142,143,144,146,148,150,151,152,153,154,155,156,157,158,159,160,161,162,163,164,165 +0408_00028 54,79,82,84,90,91,92,95,100,104,110,111,117,123,128,131,132,136,139,142,146,151,153,154,155,156,157,158,159,161,162,163,164,165 +0408_00029 53,65,80,82,83,84,90,91,96,100,105,121,131,137,142,151,153,155,156,158,161,162,163,165 +0408_00030 84,123,131,133,135,139,151,154,156,157,158,159,161,162,163,164,165 +0408_00031 54,79,82,84,90,92,95,100,104,110,111,117,123,128,131,132,136,139,142,146,151,153,154,155,156,157,158,159,161,162,163,164,165 +0408_00032 90,91,104,118,123,129,131,132,136,139,140,146,147,154,155,157,159,164 +0408_00033 54,65,83,84,90,91,95,96,104,105,111,121,123,131,137,139,142,151,154,155,156,157,158,159,161,162,163,164,165 +0408_00034 54,65,83,84,90,91,95,96,104,105,111,121,123,131,137,139,142,151,154,155,156,157,158,159,161,162,163,164,165 +0408_00035 74,75,79,83,84,85,90,91,92,95,96,100,104,110,111,115,117,118,121,122,123,128,131,136,137,139,142,146,147,148,149,150,151,153,154,155,156,157,158,159,160,161,164,165 +0408_00036 54,74,79,84,90,92,95,104,110,111,115,117,123,131,136,139,141,142,146,149,151,154,155,156,157,158,159,160,161,164 +0408_00037 54,74,79,84,90,92,95,104,110,111,113,115,117,123,127,131,136,139,140,142,143,146,149,151,152,154,155,156,157,158,159,160,161,162,163,164,165 +0408_00038 53,54,57,72,82,89,90,91,98,105,109,113,120,123,125,126,127,131,132,137,139,140,143,144,145,146,150,152,153,154,155,157,159,162,163,164,165 +0408_00039 54,79,84,90,91,92,95,104,110,111,113,114,115,117,123,127,131,136,139,140,142,143,146,149,151,152,154,155,156,157,158,159,160,161,162,163,164,165 +0408_00040 54,74,79,84,90,92,95,104,110,111,117,123,131,136,139,142,146,149,151,154,155,156,157,158,159,160,161,162,163,164,165 +0408_00041 53,54,57,72,82,89,90,91,93,98,99,109,113,123,126,127,131,132,137,138,139,140,143,144,145,146,150,152,153,155,157,159,160,162,163,164,165 +0408_00042 54,79,84,90,91,92,95,110,114,115,117,123,131,136,139,141,142,146,149,151,154,155,156,157,158,159,160,161,164 +0408_00043 54,65,79,82,83,90,91,95,96,98,100,104,105,111,120,121,123,129,131,137,139,142,144,145,151,153,154,156,157,158,159,161,162,163,164,165 +0408_00044 54,74,79,84,90,92,95,104,110,111,113,115,117,123,127,131,136,139,140,142,143,146,149,151,152,154,155,156,157,158,159,160,161,162,163,164,165 +0408_00045 53,54,57,72,82,89,90,91,93,98,99,109,113,123,126,127,131,132,137,138,139,140,143,144,145,146,149,150,152,153,155,157,159,160,162,163,164,165 +0408_00046 53,65,80,82,83,84,90,91,93,96,97,100,105,113,121,126,127,131,137,142,143,151,152,153,155,156,157,158,160,161,162,163,164,165 +0408_00047 54,74,79,84,90,92,95,104,110,111,117,123,131,136,139,142,146,149,151,154,155,156,157,158,159,160,161,162,163,164,165 +0408_00048 54,74,79,84,90,91,92,95,104,110,111,114,115,117,123,131,136,139,141,142,146,149,151,154,155,156,157,158,159,160,161,164 +0408_00049 53,54,57,72,82,89,90,91,93,98,105,109,113,120,123,125,126,127,131,132,137,139,140,143,144,145,146,150,152,153,154,155,157,159,160,162,163,164,165 +0408_00050 54,82,92,95,100,104,110,117,123,131,132,136,139,146,151,153,154,155,156,157,158,159,161,162,163,164,165 +0408_00051 54,57,72,89,98,105,113,123,125,127,131,137,139,140,143,144,145,146,150,152,154,157,159,162,163,164,165 +0408_00052 54,74,79,84,90,91,92,95,104,110,111,114,115,117,123,131,136,139,141,142,146,149,151,154,155,156,157,158,159,160,161,164 +0408_00053 37,38,65,75,77,79,80,83,85,89,92,93,95,96,97,98,105,106,110,113,117,120,121,122,127,136,137,141,142,143,144,148,149,150,154,156,158,159,160,161,162,163,164,165 +0408_00054 90,91,104,118,123,128,129,131,132,136,139,140,146,147,154,155,157,159,164 +0408_00055 54,72,99,113,123,127,131,139,140,143,144,146,150,152,154,157,159,162,163,164,165 +0408_00056 104,123,132,139,154,155,157,159,162,163,164,165 +0408_00057 54,74,79,84,90,92,95,104,110,111,115,117,123,131,136,139,141,142,146,149,151,154,155,156,157,158,159,160,161,164 +0408_00058 13,24,65,71,75,80,82,83,84,93,94,96,100,102,105,113,121,122,124,126,127,137,142,143,148,151,153,155,156,157,158,160,161,162,163,164,165 +0408_00059 54,79,84,90,91,92,95,104,110,111,114,115,117,123,131,136,139,142,146,149,151,154,155,156,157,158,159,160,161,162,163,164,165 +0408_00060 54,79,84,90,91,92,95,104,110,111,114,115,117,123,131,136,139,142,146,149,151,154,155,156,157,158,159,160,161,162,163,164,165 +0408_00061 37,38,53,54,65,72,75,77,79,80,82,85,89,90,91,92,95,97,98,100,104,105,106,109,110,113,117,120,121,122,127,128,131,132,136,137,138,139,140,142,143,144,145,146,148,149,150,151,152,153,154,155,156,157,158,159,160,161,162,163,164,165 +0408_00062 54,74,79,84,90,92,95,104,110,111,115,117,123,131,136,139,142,146,149,151,154,155,156,157,158,159,160,161,162,163,164,165 +0408_00063 54,74,79,84,90,92,95,104,110,111,115,117,123,131,136,139,142,146,149,151,154,155,156,157,158,159,160,161,162,163,164,165 +0408_00064 54,72,90,104,123,131,132,139,146,152,154,155,157,159,162,163,164,165 +0408_00065 57,72,89,93,98,105,113,123,125,126,127,137,139,140,143,144,145,146,150,152,154,157,159,160,162,163,164,165 +0408_00066 54,84,86,88,90,91,93,95,104,108,111,115,116,118,123,128,129,131,139,147,151,153,154,155,156,157,158,159,160,161,164 +0408_00067 53,65,83,96,97,105,121,123,131,137,139,151,154,156,157,159,161,162,163,164,165 +0408_00068 65,83,96,97,105,121,137,151,154,156,161,162,163,164,165 +0408_00069 53,65,83,96,97,105,113,121,127,131,137,139,143,151,152,154,156,157,159,161,162,163,164,165 +0408_00070 90,91,104,118,123,128,129,131,132,136,139,140,146,147,154,155,157,159,164 +0408_00071 54,84,86,88,90,91,93,95,104,108,111,115,116,118,123,128,129,131,139,147,151,153,154,155,156,157,158,159,160,161,164 +0408_00072 57,62,72,82,83,89,91,93,96,109,113,125,126,127,128,129,131,137,138,139,140,143,144,145,146,149,150,152,153,155,157,159,160,162,163,164,165 +0408_00073 26,50,53,66,72,76,82,89,90,91,96,99,104,105,108,109,112,115,116,118,127,128,129,131,132,136,139,140,143,145,146,147,149,150,152,153,154,155,157,159,160,163,164,165 +0408_00074 26,50,53,66,72,76,82,89,90,91,96,99,104,105,108,109,112,115,116,118,127,128,129,131,132,136,139,140,143,145,146,147,149,150,152,153,154,155,157,159,160,163,164,165 +0408_00075 39,40,48,51,53,55,58,60,61,66,67,69,73,82,88,90,91,92,96,97,100,102,104,105,106,108,110,111,112,115,116,117,118,124,127,128,129,130,131,132,136,138,139,140,141,143,145,146,147,148,149,150,151,152,153,154,155,156,157,158,159,160,161,163,164,165 +0408_00076 54,66,82,90,91,92,95,96,100,104,105,108,110,111,112,115,116,117,118,123,127,128,129,131,132,136,139,140,141,143,145,146,147,149,150,151,152,153,154,155,156,157,158,159,160,161,163,164,165 +0408_00077 47,51,60,61,67,73,78,86,88,93,100,102,108,111,115,116,118,119,124,128,129,132,138,147,148,153,155,158,160,161,164 +0408_00078 66,90,91,96,104,105,108,112,115,116,118,123,127,128,129,131,132,139,140,141,143,145,146,147,149,150,152,154,155,157,159,160,163,164,165 +0408_00079 66,90,91,96,104,105,108,112,115,116,118,123,127,128,129,131,132,139,140,141,143,145,146,147,149,150,152,154,155,157,159,160,163,164,165 +0408_00080 66,90,91,96,104,105,108,112,115,116,118,123,127,128,129,131,132,139,140,141,143,145,146,147,149,150,152,154,155,157,159,160,163,164,165 +0408_00081 29,30,48,49,72,74,85,86,89,93,95,100,102,104,106,108,109,111,112,114,115,116,118,122,123,124,126,128,129,130,132,136,138,139,140,141,146,147,148,149,152,153,154,155,157,158,159,160,161,164 +0408_00082 29,30,48,49,69,72,74,85,86,89,90,91,93,95,99,100,102,104,106,108,109,111,112,114,115,116,118,122,123,124,126,128,129,130,131,132,136,138,139,140,141,146,147,148,149,152,153,154,155,157,158,159,160,161,164 diff --git a/processed_data/0408/0408_fingerprints_pubchem_canonical_success.tsv b/processed_data/0408/0408_fingerprints_pubchem_canonical_success.tsv new file mode 100644 index 000000000..00195b9fc --- /dev/null +++ b/processed_data/0408/0408_fingerprints_pubchem_canonical_success.tsv @@ -0,0 +1,83 @@ +id bits.on +0408_00001 10,11,15,16,19,20,144,146,147,256,257,284,285,286,287,300,309,333,339,341,345,346,352,353,356,358,359,366,371,373,374,375,376,377,380,381,388,390,391,392,394,397,398,404,407,417,419,421,432,436,438,441,442,443,444,446,447,448,450,451,453,454,473,483,485,486,488,491,492,496,500,503,505,507,520,522,524,529,536,537,539,540,541,546,547,548,557,561,567,570,571,573,580,583,586,593,594,596,597,600,608,609,612,614,618,637,638,641,644,655,658,666,675,681,683,684,685,686,692,696,703 +0408_00002 10,11,15,16,17,19,20,284,285,286,287,300,309,333,339,341,345,346,352,353,366,376,381,391,394,407,419,421,441,444,451,453,454,488,529,536,537,567,580,583,593,618,638,644,681,684,685,692,696 +0408_00003 10,15,19,20,34,284,285,286,294,300,309,345,346,350,352,354,366,369,394,409,415,458,459,460,466,529,644 +0408_00004 10,11,15,16,19,20,284,285,286,287,300,309,333,339,341,345,346,352,353,366,376,381,391,393,394,407,421,441,444,452,453,529,536,537,541,561,567,580,583,593,614,618,638,644,646,647,655,681,684,685,692,696,703 +0408_00005 10,11,15,19,20,144,146,147,284,285,286,287,300,309,333,339,341,345,346,352,353,366,381,391,393,394,407,421,441,444,453,529,536,537,541,567,580,583,593,603,614,618,638,644,657,660,681,684,685,692,696 +0408_00006 10,11,15,16,17,144,146,147,179,181,182,256,257,258,259,284,285,286,300,333,341,352,356,358,359,360,366,374,376,377,378,379,380,385,387,388,389,390,391,393,394,397,400,401,404,417,419,432,438,439,442,443,448,450,451,454,465,473,483,485,486,488,489,492,496,500,505,507,520,522,524,528,529,531,539,541,546,548,550,556,561,570,573,586,594,597,602,612,614,622,629,637,655,658,675 +0408_00007 10,11,15,16,19,20,179,181,182,256,257,284,285,286,287,300,333,345,346,352,353,356,359,366,371,372,373,374,376,377,380,382,385,388,390,391,393,394,397,400,401,404,417,419,421,435,436,440,442,443,444,446,447,448,450,451,452,454,465,473,483,485,488,489,492,494,496,503,505,507,517,520,522,524,528,529,531,536,539,540,541,546,547,550,554,556,561,573,577,581,586,594,597,602,614,622,625,629,637,644,646,647,648,651,655,658,673,674,675 +0408_00008 10,11,15,16,17,19,20,144,146,147,179,181,182,256,257,258,259,285,286,287,300,333,341,352,353,356,358,359,360,376,377,378,379,380,382,385,387,388,389,390,391,393,394,397,400,401,404,417,419,421,432,438,439,440,442,443,444,450,451,452,454,465,473,483,485,486,488,489,494,495,496,500,505,507,520,524,528,531,536,537,539,546,548,550,554,556,561,570,573,581,586,594,597,602,603,612,614,622,625,629,637,646,648,651,655,658,674,675 +0408_00009 10,11,15,19,20,34,284,285,286,287,294,300,309,333,339,341,345,346,350,352,353,354,366,369,375,381,394,407,413,421,441,444,453,508,529,536,537,567,580,587,618,638,644 +0408_00010 10,11,15,19,20,144,146,147,284,285,286,287,300,309,333,339,341,345,346,352,353,366,381,391,393,394,407,421,440,441,444,452,453,529,536,537,541,567,580,583,593,603,614,618,638,644,646,647,657,660,681,684,685,686,692,694,695,696 +0408_00011 10,11,12,15,19,20,179,180,256,284,285,286,287,300,309,333,334,339,341,342,345,346,352,353,356,357,366,371,372,381,382,383,385,394,407,417,421,431,435,441,442,444,447,453,471,491,499,517,521,525,529,536,537,542,543,549,553,557,565,567,571,574,575,579,580,583,585,591,593,596,600,604,607,608,609,618,619,620,635,638,641,642,644,652,656,661,665,668,669,678,679,680,681,684,685,689,690,693,697,699,705,709,710,711,715,778 +0408_00012 10,11,12,15,16,17,19,20,21,144,146,147,151,154,179,181,182,256,257,258,259,284,285,286,287,300,309,333,340,341,342,345,346,347,352,353,356,358,359,360,366,367,374,376,377,378,379,380,385,387,388,389,390,391,392,394,397,398,404,406,407,417,419,432,438,439,442,443,448,450,451,454,465,473,483,485,486,488,492,496,500,505,507,520,522,524,531,539,541,546,548,550,556,561,567,568,570,572,573,583,586,593,594,597,602,612,613,614,615,618,622,629,637,638,639,640,655,657,658,660,663,664,675,681,682,683,684,691,692,703 +0408_00013 10,11,12,15,16,19,20,21,144,147,179,181,182,256,257,284,285,286,287,300,309,333,340,342,345,346,347,352,353,356,359,366,367,371,372,373,374,376,377,380,382,385,388,390,391,392,393,394,397,398,400,401,404,406,407,417,419,421,435,436,440,442,443,444,446,447,448,450,451,452,454,465,473,483,485,488,489,492,494,496,503,505,507,517,520,522,524,528,531,536,539,540,541,546,547,550,554,556,561,567,568,572,573,577,581,583,586,593,594,597,602,613,614,615,618,622,625,629,637,638,639,640,644,646,647,648,651,655,657,658,660,663,664,673,674,675,681,682,683,684,691,692,703 +0408_00014 10,11,12,15,19,20,179,180,256,284,285,286,287,300,309,333,334,339,341,342,345,346,352,353,356,357,366,371,372,381,382,383,385,394,407,417,421,431,435,441,442,444,447,453,471,491,499,517,521,525,529,536,537,542,543,549,553,557,565,567,571,574,575,579,580,583,585,591,593,596,600,604,607,608,609,618,619,620,635,638,641,642,644,652,656,661,665,668,669,678,679,680,681,684,685,689,690,693,697,699,705,709,710,711,715,778 +0408_00015 10,11,19,20,21,284,285,287,309,333,334,336,345,353,375,381,407,421,441,444,453,536,582,589,618,640,643 +0408_00016 10,11,12,15,16,17,19,20,21,144,146,147,151,154,179,181,182,256,257,258,259,284,285,286,287,300,309,333,340,341,342,345,346,347,352,353,356,358,359,360,366,367,374,376,377,378,379,380,385,387,388,389,390,391,392,394,397,398,404,406,407,417,419,432,438,439,442,443,448,450,451,454,465,473,483,485,486,488,492,496,500,505,507,520,522,524,531,539,541,546,548,550,556,561,567,568,570,572,573,583,586,593,594,597,602,612,613,614,615,618,622,629,637,638,639,640,655,657,658,660,663,664,675,681,682,683,684,691,692,703 +0408_00017 10,11,15,19,20,284,285,286,287,300,309,333,334,336,339,341,345,346,352,353,366,375,381,394,407,421,441,444,453,529,536,537,567,580,583,593,618,638,644,681,685,709,710 +0408_00018 10,11,15,19,20,284,285,286,287,300,309,333,334,336,339,341,345,346,352,353,366,375,381,394,407,421,441,444,453,529,536,537,567,580,583,593,618,638,644,681,685,709,711 +0408_00019 10,11,12,15,16,17,19,20,144,146,147,151,154,179,181,182,256,257,258,259,284,285,286,287,300,309,333,340,341,342,345,346,347,352,353,356,358,359,360,366,367,374,376,377,378,379,380,385,387,388,389,390,391,392,394,397,398,404,406,407,417,419,432,438,439,442,443,448,450,451,454,465,473,483,485,486,488,492,496,500,505,507,520,522,524,531,539,541,546,548,550,556,561,568,570,572,573,583,586,593,594,597,602,612,613,614,615,618,622,629,637,638,639,640,655,657,658,663,664,675,681,683,684,691,692,703 +0408_00020 10,11,12,15,16,17,19,20,21,144,146,147,151,154,179,181,182,256,257,258,259,284,285,286,287,300,309,333,340,341,342,345,346,347,352,353,356,358,359,360,366,367,374,376,377,378,379,380,382,385,387,388,389,390,391,392,393,394,397,398,400,401,404,406,407,417,419,421,432,438,439,440,442,443,444,448,450,451,452,454,465,473,483,485,486,488,489,492,494,495,496,500,505,507,520,522,524,528,529,531,536,537,539,541,546,548,550,554,556,561,567,568,570,572,573,581,583,586,593,594,597,602,603,612,613,614,615,618,622,625,629,637,638,639,640,647,648,655,657,658,660,663,664,674,675,681,682,683,684,691,692,703 +0408_00021 10,11,12,15,16,19,20,21,144,147,179,181,182,256,257,284,285,286,287,300,309,333,340,342,345,346,347,352,353,356,359,366,367,371,372,373,374,376,377,380,382,385,388,390,391,392,393,394,397,398,400,401,404,406,407,417,419,421,435,436,440,442,443,444,446,447,448,450,451,452,454,465,473,483,485,488,489,492,494,496,503,505,507,517,520,522,524,528,531,536,539,540,541,546,547,550,554,556,561,567,568,572,573,577,581,583,586,593,594,597,602,613,614,615,618,622,625,629,637,638,639,640,644,646,647,648,651,655,657,658,660,663,664,673,674,675,681,682,683,684,691,692,703 +0408_00022 10,11,12,15,16,17,19,20,21,144,146,147,151,154,179,181,182,256,257,258,259,284,285,286,287,300,309,333,340,341,342,345,346,347,352,353,356,358,359,360,366,367,374,375,376,377,378,379,380,385,387,388,389,390,391,392,394,397,398,404,406,407,417,419,432,438,439,442,443,448,450,451,454,465,473,483,485,486,488,492,496,500,505,507,520,522,524,531,539,541,546,548,550,556,561,567,568,570,572,573,583,586,593,594,597,602,612,613,614,615,616,618,622,629,637,638,639,640,655,657,658,660,663,664,675,681,682,683,684,691,692,703 +0408_00023 10,11,12,15,16,17,19,20,21,144,146,147,151,154,179,181,182,256,257,258,259,284,285,286,287,300,309,333,340,341,342,345,346,347,352,353,356,358,359,360,366,367,374,376,377,378,379,380,382,385,387,388,389,390,391,392,393,394,397,398,400,401,404,406,407,417,419,421,432,438,439,440,442,443,444,448,450,451,452,454,465,473,483,485,486,488,489,492,494,495,496,500,505,507,520,522,524,528,531,536,537,539,541,546,548,550,554,556,561,567,568,570,572,573,581,583,586,593,594,597,602,603,612,613,614,615,618,622,625,629,637,638,639,640,648,655,657,658,660,663,664,674,675,681,682,683,684,691,692,703 +0408_00024 10,11,19,20,21,284,285,287,309,333,345,353,381,407,421,441,444,453,536,580,583,618,638,681,685,691,694,695 +0408_00025 10,11,12,15,19,20,179,180,256,284,285,286,287,300,309,333,334,339,341,345,346,352,353,356,357,366,371,372,381,385,394,407,417,421,431,435,441,442,444,447,453,471,491,517,521,525,529,536,537,553,557,565,567,571,579,580,583,585,593,596,600,604,608,609,618,619,635,638,641,644,661,665,669,678,679,680,681,684,685,689,690,693,697,699,705,709,710,711 +0408_00026 10,11,12,15,19,20,179,180,256,284,285,286,287,300,309,333,334,339,341,345,346,352,353,356,357,366,371,372,381,385,394,407,417,421,431,435,441,442,444,447,453,471,491,517,521,525,529,536,537,553,557,565,567,571,579,580,583,585,593,596,600,604,608,609,618,619,635,638,641,644,661,665,669,678,679,680,681,684,685,689,690,693,697,699,705,709,710,711 +0408_00027 10,11,12,15,16,19,20,21,144,147,179,181,182,256,257,284,285,286,287,300,309,333,334,340,342,345,346,347,352,353,356,357,359,366,367,371,373,374,375,376,377,380,382,385,388,390,391,392,393,394,397,398,400,401,404,406,407,417,419,421,431,436,440,442,443,444,446,447,448,450,451,452,454,465,473,483,485,488,489,492,494,496,505,507,520,522,524,528,531,536,539,541,546,550,554,556,561,568,572,573,577,581,583,586,593,594,597,600,602,613,614,615,618,622,625,629,637,638,639,640,646,647,648,651,655,657,658,663,664,673,674,675,681,683,684,691,692,703 +0408_00028 10,11,12,15,16,19,20,179,180,256,284,285,286,287,300,309,333,334,339,341,345,346,352,353,356,357,366,371,372,381,385,391,393,394,407,417,421,431,435,440,441,442,444,447,452,453,471,491,517,521,525,529,536,537,541,553,557,565,567,570,571,579,580,583,585,593,596,600,603,604,608,609,612,614,619,635,641,644,646,647,657,660,661,665,669,678,679,680,684,685,689,693,697,705,709,710,711 +0408_00029 10,11,12,15,16,144,146,147,179,180,256,257,258,284,285,286,300,333,334,341,345,346,352,356,357,358,359,366,371,372,373,374,377,378,385,386,387,388,391,393,394,397,400,401,404,417,419,431,432,435,436,438,442,443,446,447,448,450,454,465,471,473,483,491,492,496,503,507,517,521,522,524,525,528,529,531,539,540,541,546,547,550,553,556,557,565,571,577,578,579,583,585,586,593,594,596,600,601,604,608,609,614,619,629,634,635,641,644,657,658,661,665,666,669,678,679,680,684,689,697,698,709,710,711,713,759,822 +0408_00030 10,11,15,19,20,179,180,256,284,285,286,287,300,309,333,334,341,345,352,353,356,357,371,372,377,378,381,385,394,407,417,421,431,435,438,441,442,444,447,450,453,465,471,491,494,503,517,521,525,536,546,547,549,550,553,554,557,565,571,574,575,579,580,583,585,593,596,598,600,601,604,608,609,618,619,620,624,634,635,638,641,642,644,656,661,665,666,668,669,672,673,678,679,680,681,684,685,689,690,692,693,696,699,704,705,708,709,710,711,717,780 +0408_00031 10,11,12,15,16,19,20,179,180,256,284,285,286,287,300,309,333,334,339,341,345,346,352,353,356,357,366,371,372,381,385,391,393,394,407,417,421,431,435,440,441,442,444,447,452,453,471,491,517,521,525,529,536,537,541,553,557,565,567,570,571,579,580,583,585,593,596,600,603,604,608,609,612,614,618,619,635,638,641,644,646,647,657,660,661,665,669,678,679,680,681,684,685,689,690,693,697,699,705,709,710,711 +0408_00032 10,11,19,20,21,284,285,287,309,333,345,353,381,407,421,441,444,453,536,580,583,618,638,680,681,685,690,693 +0408_00033 10,11,12,15,16,19,20,144,146,147,179,180,256,257,258,284,285,286,287,300,309,333,334,339,341,345,346,352,353,356,357,358,359,366,371,372,373,374,377,378,381,385,386,387,388,391,393,394,397,400,401,404,407,417,419,421,431,432,435,436,438,441,442,443,444,446,447,448,450,453,454,465,471,473,483,491,492,496,503,507,517,521,522,524,525,528,529,531,536,537,539,540,541,546,547,550,553,556,557,565,567,571,577,578,579,580,583,585,586,593,596,600,601,604,608,609,614,618,619,629,634,635,638,641,644,657,658,661,665,666,669,678,679,680,681,684,685,689,690,692,693,696,697,698,699,700,703,705,709,710,711,713,759,822 +0408_00034 10,11,12,15,16,19,20,144,146,147,179,180,256,257,258,284,285,286,287,300,309,333,334,339,341,345,346,352,353,356,357,358,359,366,371,372,373,374,377,378,381,385,386,387,388,391,393,394,397,400,401,404,407,417,419,421,431,432,435,436,438,441,442,443,444,446,447,448,450,453,454,465,471,473,483,491,492,496,503,507,517,521,522,524,525,528,529,531,536,537,539,540,541,546,547,550,553,556,557,565,567,571,577,578,579,580,583,585,586,593,596,600,601,604,608,609,614,618,619,629,634,635,638,641,644,657,658,661,665,666,669,678,679,680,681,684,685,689,690,692,693,696,697,698,699,700,703,705,709,710,711,713,759,822 +0408_00035 10,11,12,15,16,19,20,144,146,147,284,285,286,287,300,309,333,334,336,339,341,345,346,352,353,366,375,381,391,392,394,407,421,440,441,444,452,453,529,536,537,541,567,570,580,583,593,603,612,614,618,638,644,646,647,657,660,681,684,685,692,696,703,709,710 +0408_00036 10,11,12,15,16,19,20,284,285,286,287,300,309,333,334,336,339,341,345,346,352,353,366,375,381,391,393,394,407,421,440,441,444,452,453,529,536,537,541,567,570,580,583,593,603,612,614,618,638,644,646,647,657,660,681,685,709,710 +0408_00037 10,11,12,15,16,19,20,21,179,180,256,284,285,286,287,300,309,333,334,336,339,341,342,345,346,352,353,356,357,366,371,372,375,381,382,383,385,391,393,394,407,417,421,431,435,440,441,442,444,447,452,453,471,491,499,517,521,525,529,536,537,541,542,543,549,553,557,565,567,570,571,574,575,579,580,583,585,591,593,596,600,603,604,607,608,609,612,614,618,619,620,635,638,641,642,644,646,647,652,656,657,660,661,665,668,669,678,679,680,681,684,685,689,690,693,697,699,705,709,710,711,715,778 +0408_00038 10,11,12,19,20,21,22,179,180,182,186,189,193,256,257,258,284,285,287,309,333,334,340,342,345,347,348,353,356,357,367,368,371,372,381,382,383,385,386,406,407,410,417,421,431,433,435,441,442,444,447,453,471,477,491,494,499,517,521,525,536,542,543,545,549,553,554,557,564,565,566,568,571,572,574,575,576,579,580,582,583,585,590,591,595,596,598,600,604,605,607,609,611,615,618,619,620,621,623,624,626,627,631,632,633,635,638,640,641,642,643,652,654,656,661,662,663,664,665,667,668,669,672,673,678,679,680,681,682,685,687,689,690,691,693,694,695,697,699,700,701,702,705,706,707,709,710,711,715,720,736,741,757,762,778,783,799,804,820,825 +0408_00039 10,11,12,15,16,19,20,21,179,180,256,284,285,286,287,300,309,333,334,336,339,341,342,345,346,352,353,356,357,366,371,372,375,381,382,383,385,391,393,394,407,417,421,431,435,440,441,442,444,447,452,453,471,491,499,517,521,525,529,536,537,541,542,543,549,553,557,565,567,570,571,574,575,579,580,583,585,591,593,596,600,603,604,607,608,609,612,614,618,619,620,635,638,641,642,644,646,647,652,656,657,660,661,665,668,669,678,679,680,681,684,685,689,690,693,697,699,705,709,710,711,715,778 +0408_00040 10,11,12,15,16,19,20,179,180,256,284,285,286,287,300,309,333,334,336,339,341,345,346,352,353,356,357,366,371,372,375,381,385,391,393,394,407,417,421,431,435,440,441,442,444,447,452,453,471,491,517,521,525,529,536,537,541,553,557,565,567,570,571,579,580,583,585,593,596,600,603,604,608,609,612,614,618,619,635,638,641,644,646,647,657,660,661,665,669,678,679,680,684,685,689,693,697,705,709,710,711 +0408_00041 10,11,12,13,19,20,21,22,179,180,182,186,256,284,285,287,309,333,334,340,342,345,347,348,353,356,357,367,368,371,372,375,381,382,383,385,406,407,417,431,435,442,447,471,477,491,499,517,521,525,542,543,545,549,553,557,564,565,566,568,571,572,574,575,579,583,585,590,595,596,600,604,605,607,609,611,615,618,619,620,621,627,631,633,635,638,640,641,642,652,656,661,662,663,664,665,667,668,669,678,679,680,681,682,689,690,691,700,701,702,709,710,711,715,736,762,778,799,825 +0408_00042 10,11,12,15,16,19,20,284,285,286,287,300,309,333,334,336,339,341,345,346,352,353,366,375,381,391,393,394,407,421,440,441,444,452,453,529,536,537,541,567,570,580,583,593,603,612,614,618,638,644,646,647,657,660,681,684,685,709,711 +0408_00043 10,11,12,15,16,19,20,144,146,147,179,180,184,185,186,256,257,258,284,285,286,287,300,309,333,334,339,341,345,346,352,353,356,357,358,359,366,371,372,377,378,381,385,386,387,388,391,393,394,397,400,401,404,407,417,419,421,431,432,435,438,441,442,443,444,447,450,453,454,465,471,473,483,491,496,503,507,517,521,524,525,528,529,531,536,537,539,540,541,546,547,550,553,556,557,565,567,570,571,577,578,579,580,583,585,586,593,596,600,601,603,604,608,609,612,614,618,619,629,634,635,638,641,644,657,658,660,661,665,666,669,678,679,680,681,684,685,689,690,692,693,696,697,698,699,700,703,704,705,708,709,710,711,713,759,822 +0408_00044 10,11,12,15,16,19,20,21,179,180,256,284,285,286,287,300,309,333,334,336,339,341,342,345,346,352,353,356,357,366,371,372,375,381,382,383,385,391,393,394,407,417,421,431,435,440,441,442,444,447,452,453,471,491,499,517,521,525,529,536,537,541,542,543,549,553,557,565,567,570,571,574,575,579,580,583,585,591,593,596,600,603,604,607,608,609,612,614,618,619,620,635,638,641,642,644,646,647,652,656,657,660,661,665,668,669,678,679,680,681,684,685,689,690,693,697,699,705,709,710,711,715,778 +0408_00045 10,11,12,13,19,20,21,22,179,180,182,186,256,284,285,287,309,333,334,340,342,345,347,348,353,356,357,367,368,371,372,375,381,382,383,385,406,407,417,431,435,442,447,471,477,491,499,517,521,525,542,543,545,549,553,557,564,565,566,568,571,572,574,575,576,579,583,585,590,595,596,600,604,605,607,609,611,615,618,619,620,621,627,631,633,635,638,640,641,642,652,654,656,661,662,663,664,665,667,668,669,678,679,680,681,682,689,690,691,700,701,702,709,710,711,715,736,741,762,778,799,804,825 +0408_00046 10,11,12,15,16,19,144,146,147,179,180,256,257,258,284,285,286,287,300,333,334,341,342,345,346,352,353,356,357,358,359,366,367,371,372,373,374,375,377,378,382,383,385,386,387,388,391,393,394,397,400,401,404,406,417,419,431,432,435,436,438,442,443,446,447,448,450,454,465,471,473,477,483,491,492,496,499,503,507,517,521,522,524,525,528,529,531,539,540,541,542,543,546,547,549,550,553,556,557,565,566,571,574,575,577,578,579,583,585,586,590,593,594,595,596,600,601,604,605,607,608,609,614,619,620,627,629,634,635,638,639,641,642,644,652,653,656,657,658,661,665,666,667,669,678,679,680,681,683,684,689,690,692,697,698,699,703,704,709,710,711,713,743,757,759,806,820,822 +0408_00047 10,11,12,15,16,19,20,179,180,256,284,285,286,287,300,309,333,334,336,339,341,345,346,352,353,356,357,366,371,372,375,381,385,391,393,394,407,417,421,431,435,440,441,442,444,447,452,453,471,491,517,521,525,529,536,537,541,553,557,565,567,570,571,579,580,583,585,593,596,600,603,604,608,609,612,614,618,619,635,638,641,644,646,647,657,660,661,665,669,678,679,680,681,684,685,689,690,693,697,699,705,709,710,711 +0408_00048 10,11,12,15,16,19,20,284,285,286,287,300,309,333,334,336,339,341,345,346,352,353,366,375,381,391,393,394,407,421,440,441,444,452,453,529,536,537,541,567,570,580,583,593,603,612,614,618,638,644,646,647,657,660,681,684,685,709,710,711 +0408_00049 10,11,12,13,19,20,21,22,179,180,182,186,189,193,256,257,258,284,285,287,309,333,334,340,342,345,347,348,353,356,357,367,368,371,372,375,381,382,383,385,386,406,407,410,417,421,431,433,435,441,442,444,447,453,471,477,491,494,499,517,521,525,536,542,543,545,549,553,554,557,564,565,566,568,571,572,574,575,576,579,580,582,583,585,590,595,596,598,600,604,605,607,609,611,615,618,619,620,621,623,624,626,627,631,633,635,638,640,641,642,643,652,654,656,661,662,663,664,665,667,669,672,673,678,679,680,681,682,685,687,689,690,691,693,694,695,697,699,700,701,702,705,706,707,709,710,711,715,720,736,741,757,762,778,783,799,804,820,825 +0408_00050 10,11,12,15,19,20,179,180,256,284,285,286,287,300,309,333,334,345,346,352,353,356,357,366,371,372,381,385,391,393,394,407,417,421,431,435,440,441,442,444,447,452,453,465,471,491,494,517,521,525,529,536,537,541,550,553,554,557,565,567,571,579,580,583,585,593,596,598,600,603,604,608,609,614,619,624,629,634,635,641,646,647,657,660,661,665,669,672,673,678,679,680,684,685,689,693,705,709,710,711 +0408_00051 10,11,12,19,20,21,179,180,182,186,256,257,258,284,285,287,309,333,334,342,345,353,356,357,371,372,381,382,383,385,386,406,407,410,417,421,431,433,435,441,442,444,447,453,471,477,491,494,499,517,521,525,536,542,543,545,549,553,554,557,565,566,568,571,574,575,576,579,580,582,583,585,590,591,595,596,598,600,604,605,607,609,615,618,619,620,621,623,624,626,627,632,633,635,638,640,641,642,643,652,654,656,661,664,665,667,668,669,672,673,678,679,680,681,682,685,687,689,690,691,693,694,695,697,699,700,701,702,705,706,707,709,710,711,715,720,736,741,757,762,778,783,799,804,820,825 +0408_00052 10,11,12,15,16,19,20,284,285,286,287,300,309,333,334,336,339,341,345,346,352,353,366,375,381,391,393,394,407,421,440,441,444,452,453,529,536,537,541,567,570,580,583,593,603,612,614,618,638,644,646,647,657,660,681,684,685,709,710,711 +0408_00053 10,11,12,15,16,17,19,20,144,146,147,179,181,182,256,257,258,259,284,285,286,287,333,341,352,353,356,358,359,360,366,374,375,376,377,378,379,380,382,385,387,388,389,390,391,392,397,398,404,417,419,421,432,438,439,440,442,443,444,448,450,451,452,454,465,473,483,485,486,488,492,494,495,496,500,505,507,520,522,524,531,536,537,539,541,546,548,550,554,556,561,570,573,581,586,594,597,602,603,612,614,622,625,629,637,646,647,648,651,655,658,674,675 +0408_00054 10,11,19,20,21,284,285,287,309,333,345,353,381,407,421,441,444,453,536,580,583,618,638,680,681,685,689,690,693,699,705 +0408_00055 10,11,12,19,20,21,179,180,256,284,285,287,309,333,334,342,345,353,356,357,371,372,381,382,383,385,407,417,421,431,435,441,442,444,447,453,471,491,499,517,521,525,542,543,545,549,553,554,557,565,568,571,574,575,579,583,585,591,596,600,604,607,609,618,619,620,632,635,638,641,642,652,656,661,664,665,668,669,672,673,678,679,680,681,689,690,700,709,710,711,715,736,762,778,799,825 +0408_00056 10,11,12,19,20,179,180,256,284,285,287,309,333,334,345,353,356,357,371,372,381,385,407,417,421,431,435,441,442,444,447,453,471,491,517,521,525,536,553,557,565,571,579,580,583,585,596,598,600,604,609,618,619,635,638,641,642,656,661,665,669,678,679,680,681,685,689,690,693,697,699,705,709,710,711 +0408_00057 10,11,12,15,16,19,20,284,285,286,287,300,309,333,334,336,339,341,345,346,352,353,366,375,381,391,393,394,407,421,440,441,444,452,453,529,536,537,541,567,570,580,583,593,603,612,614,618,638,644,646,647,657,660,681,684,685,709,710 +0408_00058 10,11,12,15,16,19,144,146,147,179,180,256,257,258,284,285,286,287,300,302,333,334,341,345,346,352,356,357,358,359,366,367,371,372,373,374,375,377,378,385,386,387,388,391,394,396,397,404,417,419,431,432,435,436,438,442,443,446,447,448,450,454,465,471,473,483,491,492,496,503,507,515,517,521,522,524,525,529,531,539,540,541,546,547,550,553,556,557,565,571,577,578,579,583,585,586,593,594,596,600,601,604,608,609,614,619,629,634,635,641,657,658,661,665,666,669,678,679,680,684,689,697,698,709,710,711,713,759,822 +0408_00059 10,11,12,15,16,19,20,179,180,256,284,285,286,287,300,309,333,334,336,339,341,345,346,352,353,356,357,366,371,372,375,381,385,391,393,394,407,417,421,431,435,440,441,442,444,447,452,453,471,491,517,521,525,529,536,537,541,553,557,565,567,570,571,579,580,583,585,593,596,600,603,604,608,609,612,614,618,619,635,638,641,644,646,647,657,660,661,665,669,678,679,680,681,684,685,689,693,697,705,709,710,711 +0408_00060 10,11,12,15,16,19,20,179,180,256,284,285,286,287,300,309,333,334,336,339,341,345,346,352,353,356,357,366,371,372,375,381,385,391,393,394,407,417,421,431,435,440,441,442,444,447,452,453,471,491,517,521,525,529,536,537,541,553,557,565,567,570,571,579,580,583,585,593,596,600,603,604,608,609,612,614,618,619,635,638,641,644,646,647,657,660,661,665,669,678,679,680,681,684,685,689,690,693,697,699,705,709,710,711 +0408_00061 10,11,12,13,15,16,17,19,20,21,179,180,184,185,186,191,192,193,256,284,285,286,287,300,309,333,334,340,341,342,345,346,347,352,353,356,357,358,359,360,366,367,371,372,375,376,377,378,380,382,385,387,388,390,391,392,393,394,397,398,400,401,404,407,417,419,421,431,432,435,438,439,440,442,443,444,447,450,451,452,454,465,471,473,483,485,486,488,489,491,495,496,500,503,505,507,520,521,522,524,525,528,531,536,537,539,540,541,546,547,548,550,553,556,557,561,565,567,568,570,571,572,573,577,578,579,581,583,585,586,593,594,596,597,600,601,603,604,608,609,612,614,618,619,629,634,635,637,638,639,640,641,646,648,651,655,657,658,660,661,664,665,666,669,675,678,679,680,681,682,683,684,689,692,697,703,709,710,711,713,717,738,756,771,780,801,819,834 +0408_00062 10,11,12,15,16,19,20,179,180,256,284,285,286,287,300,309,333,334,336,339,341,345,346,352,353,356,357,366,371,372,375,381,385,391,393,394,407,417,421,431,435,440,441,442,444,447,452,453,471,491,517,521,525,529,536,537,541,553,557,565,567,570,571,579,580,583,585,593,596,600,603,604,608,609,612,614,618,619,635,638,641,644,646,647,657,660,661,665,669,678,679,680,681,684,685,689,693,697,705,709,710,711 +0408_00063 10,11,12,15,16,19,20,179,180,256,284,285,286,287,300,309,333,334,336,339,341,345,346,352,353,356,357,366,371,372,375,381,385,391,393,394,407,417,421,431,435,440,441,442,444,447,452,453,471,491,517,521,525,529,536,537,541,553,557,565,567,570,571,579,580,583,585,593,596,600,603,604,608,609,612,614,618,619,635,638,641,644,646,647,657,660,661,665,669,678,679,680,681,684,685,689,690,693,697,699,705,709,710,711 +0408_00064 10,11,12,19,20,179,180,256,284,285,287,309,333,334,340,342,345,347,353,356,357,367,371,372,381,385,407,417,421,431,435,441,442,444,447,453,463,471,491,517,521,525,536,538,553,557,565,568,571,572,579,580,583,585,596,600,604,609,618,619,635,638,641,642,656,661,664,665,669,678,679,680,681,685,689,690,693,697,699,705,709,710,711 +0408_00065 10,11,12,19,20,21,179,180,182,186,256,257,258,284,285,287,309,333,334,342,345,353,356,357,367,371,372,375,381,382,383,385,386,406,407,410,417,421,431,433,435,441,442,444,447,453,471,477,491,494,499,517,521,525,536,542,543,545,549,553,554,557,565,566,568,571,574,575,576,579,580,582,583,585,590,591,595,596,598,600,604,605,607,609,615,618,619,620,621,623,624,626,627,631,632,633,635,638,640,641,642,643,652,654,656,661,663,664,665,667,668,669,672,673,678,679,680,681,682,685,687,689,690,691,693,694,695,697,699,700,701,702,705,706,707,709,710,711,715,720,736,741,757,762,778,783,799,804,820,825 +0408_00066 10,11,12,15,19,20,34,284,285,286,287,294,300,309,333,339,341,345,346,350,352,353,354,366,369,375,381,394,407,413,421,441,444,453,508,529,536,537,567,580,583,587,593,618,638,644,680,681,684,685,689,690,693,697,699,705 +0408_00067 10,11,12,15,19,20,144,146,147,179,180,256,257,258,284,285,286,287,300,309,333,334,341,345,346,352,353,356,357,358,359,366,371,372,373,374,377,378,381,385,386,387,388,391,393,394,397,400,401,404,407,417,419,421,431,432,435,436,438,441,442,443,444,446,447,448,450,453,454,465,471,473,483,491,492,494,496,503,507,517,521,522,524,525,528,529,531,536,539,540,541,546,547,549,550,553,554,556,557,565,571,574,575,577,578,579,580,581,583,585,586,593,596,598,600,601,604,608,609,614,618,619,620,624,625,629,634,635,638,639,641,642,644,656,657,658,661,665,666,668,669,672,673,674,678,679,680,681,683,684,685,686,689,690,693,697,698,699,705,709,710,711,713,759,822 +0408_00068 10,11,12,15,19,144,146,147,179,180,256,257,258,284,285,286,287,300,333,334,341,345,346,347,352,353,356,357,358,359,366,367,371,372,373,374,377,378,385,386,387,388,391,393,394,397,400,401,404,417,419,421,431,432,435,436,437,438,442,443,444,446,447,448,449,450,454,465,471,473,483,491,492,494,496,503,507,517,521,522,524,525,528,529,531,536,539,540,541,546,547,550,553,554,556,557,565,571,577,578,579,580,581,583,585,586,593,596,598,600,601,604,608,609,614,619,624,625,629,634,635,641,644,657,658,661,665,666,669,672,673,674,678,679,680,684,685,686,689,693,697,698,705,709,710,711,713,759,822 +0408_00069 10,11,12,15,19,20,144,146,147,179,180,256,257,258,284,285,286,287,300,309,333,334,341,342,345,346,347,352,353,356,357,358,359,366,367,371,372,373,374,377,378,382,383,385,386,387,388,391,393,394,397,400,401,404,407,417,419,421,431,432,435,436,437,438,442,443,444,446,447,448,449,450,454,465,471,473,483,491,492,494,496,499,503,507,517,521,522,524,525,528,529,531,536,539,540,541,542,543,546,547,549,550,553,554,556,557,565,571,574,575,577,578,579,580,581,583,585,586,591,593,596,598,600,601,604,607,608,609,614,618,619,620,624,625,629,634,635,638,639,641,642,644,652,653,656,657,658,661,665,666,668,669,672,673,674,678,679,680,681,683,684,685,686,687,689,690,692,693,697,698,699,703,704,705,709,710,711,713,743,757,759,806,820,822 +0408_00070 10,11,12,19,20,21,284,285,287,309,333,345,353,381,407,421,441,444,453,536,580,583,618,638,680,681,685,689,690,693,697,699,705 +0408_00071 10,11,12,15,19,20,34,284,285,286,287,294,300,309,333,339,341,345,346,350,352,353,354,366,369,375,381,394,407,413,421,441,444,453,508,529,536,537,567,580,583,587,593,618,638,644,680,681,684,685,689,690,693,697,699,705 +0408_00072 10,11,12,13,19,20,21,144,147,179,180,186,187,256,258,284,285,287,309,333,334,336,340,342,345,347,353,356,357,367,371,372,375,382,383,385,406,407,417,431,435,442,447,471,477,491,499,517,521,525,542,543,545,549,553,557,565,566,568,571,572,574,575,579,583,585,590,591,595,596,600,604,605,607,609,615,618,619,620,627,631,632,635,638,640,641,642,652,656,661,663,664,665,667,668,669,678,679,680,681,682,689,690,691,697,698,699,700,701,702,709,710,711,713,715,736,762,778,799,825 +0408_00073 10,11,12,13,19,20,21,144,145,179,180,183,186,187,193,284,285,287,309,333,334,335,336,338,340,342,345,347,353,367,375,407,417,421,431,433,435,442,444,447,463,491,525,536,538,554,557,572,580,583,600,618,638,640,641,661,672,679,680,681,682,685,689,690,693,694,697,698,699,700,705,706,709,710,711,712,713,777,778,798,799,819,820,840,841,861,862 +0408_00074 10,11,12,13,19,20,21,144,145,179,180,183,186,187,193,284,285,287,309,333,334,335,336,338,342,345,347,353,367,375,407,417,421,431,433,435,442,444,447,463,491,525,536,538,554,557,572,580,583,600,618,638,640,641,661,672,679,680,681,685,687,689,690,693,695,697,698,699,700,705,707,709,710,711,712,713,777,798,819,840,841,861,862 +0408_00075 10,11,12,13,15,19,20,21,34,144,145,179,180,186,187,193,194,284,285,286,287,294,300,309,333,334,335,336,340,342,345,346,347,350,352,353,354,366,367,369,375,391,393,394,407,409,415,421,440,444,452,458,459,460,466,529,536,541,572,580,583,593,614,618,638,644,646,647,657,680,681,684,685,689,690,691,693,697,698,699,700,702,705,709,710,711,712,713,777,778,798,799,819,820,840,861 +0408_00076 10,11,12,13,15,19,20,21,144,145,179,180,186,187,193,194,284,285,286,287,300,309,333,334,335,336,340,342,345,346,347,352,353,366,367,375,381,391,393,394,407,421,440,441,444,452,453,529,536,537,541,567,572,580,583,593,603,614,618,638,644,646,647,657,660,680,681,684,685,689,690,691,693,697,698,699,700,702,705,709,710,711,712,713,777,778,798,799,819,820,840,861 +0408_00077 10,11,12,15,19,34,35,284,285,286,294,333,345,346,350,352,354,366,369,375,391,413,415,419,422,454,458,466,508,583,587,593,680,684,689,697 +0408_00078 10,11,12,13,19,20,21,144,145,179,180,186,187,193,194,284,285,287,309,333,334,335,336,340,342,345,347,353,367,375,381,407,421,441,444,453,536,572,580,583,618,638,680,681,685,689,690,691,693,697,698,699,700,702,705,709,710,711,712,713,777,778,798,799,819,820,840,861 +0408_00079 10,11,12,13,19,20,21,144,145,179,180,186,187,193,194,284,285,287,309,333,334,335,336,340,342,345,347,353,367,375,381,407,421,441,444,453,536,572,580,583,618,638,680,681,685,689,690,691,693,697,698,699,700,702,705,709,710,711,712,713,777,778,798,799,819,820,840,861 +0408_00080 10,11,12,13,19,20,21,144,145,179,180,186,187,193,194,284,285,287,309,333,334,335,336,340,342,345,347,353,367,375,381,407,421,441,444,453,536,572,580,583,618,638,680,681,685,689,690,693,697,698,699,700,705,709,710,711,712,713,777,778,798,799,819,820,840,861 +0408_00081 10,11,12,13,15,19,20,21,31,284,285,286,287,309,315,333,340,342,345,346,347,352,353,366,367,375,381,391,392,406,407,408,412,421,426,441,444,453,457,536,541,567,568,572,580,583,615,638,640,660,663,664,680,681,685,689,690,693,697,699,705 +0408_00082 10,11,12,13,15,19,20,21,31,284,285,286,287,309,315,333,340,342,345,346,347,352,353,366,367,375,381,391,392,406,407,408,412,417,421,426,435,441,442,444,447,453,457,491,517,525,536,541,557,567,568,572,580,583,600,615,638,640,641,660,661,663,664,679,680,681,685,689,690,693,697,699,705 diff --git a/processed_data/0408/0408_fingerprints_pubchem_isomeric_success.tsv b/processed_data/0408/0408_fingerprints_pubchem_isomeric_success.tsv new file mode 100644 index 000000000..00195b9fc --- /dev/null +++ b/processed_data/0408/0408_fingerprints_pubchem_isomeric_success.tsv @@ -0,0 +1,83 @@ +id bits.on +0408_00001 10,11,15,16,19,20,144,146,147,256,257,284,285,286,287,300,309,333,339,341,345,346,352,353,356,358,359,366,371,373,374,375,376,377,380,381,388,390,391,392,394,397,398,404,407,417,419,421,432,436,438,441,442,443,444,446,447,448,450,451,453,454,473,483,485,486,488,491,492,496,500,503,505,507,520,522,524,529,536,537,539,540,541,546,547,548,557,561,567,570,571,573,580,583,586,593,594,596,597,600,608,609,612,614,618,637,638,641,644,655,658,666,675,681,683,684,685,686,692,696,703 +0408_00002 10,11,15,16,17,19,20,284,285,286,287,300,309,333,339,341,345,346,352,353,366,376,381,391,394,407,419,421,441,444,451,453,454,488,529,536,537,567,580,583,593,618,638,644,681,684,685,692,696 +0408_00003 10,15,19,20,34,284,285,286,294,300,309,345,346,350,352,354,366,369,394,409,415,458,459,460,466,529,644 +0408_00004 10,11,15,16,19,20,284,285,286,287,300,309,333,339,341,345,346,352,353,366,376,381,391,393,394,407,421,441,444,452,453,529,536,537,541,561,567,580,583,593,614,618,638,644,646,647,655,681,684,685,692,696,703 +0408_00005 10,11,15,19,20,144,146,147,284,285,286,287,300,309,333,339,341,345,346,352,353,366,381,391,393,394,407,421,441,444,453,529,536,537,541,567,580,583,593,603,614,618,638,644,657,660,681,684,685,692,696 +0408_00006 10,11,15,16,17,144,146,147,179,181,182,256,257,258,259,284,285,286,300,333,341,352,356,358,359,360,366,374,376,377,378,379,380,385,387,388,389,390,391,393,394,397,400,401,404,417,419,432,438,439,442,443,448,450,451,454,465,473,483,485,486,488,489,492,496,500,505,507,520,522,524,528,529,531,539,541,546,548,550,556,561,570,573,586,594,597,602,612,614,622,629,637,655,658,675 +0408_00007 10,11,15,16,19,20,179,181,182,256,257,284,285,286,287,300,333,345,346,352,353,356,359,366,371,372,373,374,376,377,380,382,385,388,390,391,393,394,397,400,401,404,417,419,421,435,436,440,442,443,444,446,447,448,450,451,452,454,465,473,483,485,488,489,492,494,496,503,505,507,517,520,522,524,528,529,531,536,539,540,541,546,547,550,554,556,561,573,577,581,586,594,597,602,614,622,625,629,637,644,646,647,648,651,655,658,673,674,675 +0408_00008 10,11,15,16,17,19,20,144,146,147,179,181,182,256,257,258,259,285,286,287,300,333,341,352,353,356,358,359,360,376,377,378,379,380,382,385,387,388,389,390,391,393,394,397,400,401,404,417,419,421,432,438,439,440,442,443,444,450,451,452,454,465,473,483,485,486,488,489,494,495,496,500,505,507,520,524,528,531,536,537,539,546,548,550,554,556,561,570,573,581,586,594,597,602,603,612,614,622,625,629,637,646,648,651,655,658,674,675 +0408_00009 10,11,15,19,20,34,284,285,286,287,294,300,309,333,339,341,345,346,350,352,353,354,366,369,375,381,394,407,413,421,441,444,453,508,529,536,537,567,580,587,618,638,644 +0408_00010 10,11,15,19,20,144,146,147,284,285,286,287,300,309,333,339,341,345,346,352,353,366,381,391,393,394,407,421,440,441,444,452,453,529,536,537,541,567,580,583,593,603,614,618,638,644,646,647,657,660,681,684,685,686,692,694,695,696 +0408_00011 10,11,12,15,19,20,179,180,256,284,285,286,287,300,309,333,334,339,341,342,345,346,352,353,356,357,366,371,372,381,382,383,385,394,407,417,421,431,435,441,442,444,447,453,471,491,499,517,521,525,529,536,537,542,543,549,553,557,565,567,571,574,575,579,580,583,585,591,593,596,600,604,607,608,609,618,619,620,635,638,641,642,644,652,656,661,665,668,669,678,679,680,681,684,685,689,690,693,697,699,705,709,710,711,715,778 +0408_00012 10,11,12,15,16,17,19,20,21,144,146,147,151,154,179,181,182,256,257,258,259,284,285,286,287,300,309,333,340,341,342,345,346,347,352,353,356,358,359,360,366,367,374,376,377,378,379,380,385,387,388,389,390,391,392,394,397,398,404,406,407,417,419,432,438,439,442,443,448,450,451,454,465,473,483,485,486,488,492,496,500,505,507,520,522,524,531,539,541,546,548,550,556,561,567,568,570,572,573,583,586,593,594,597,602,612,613,614,615,618,622,629,637,638,639,640,655,657,658,660,663,664,675,681,682,683,684,691,692,703 +0408_00013 10,11,12,15,16,19,20,21,144,147,179,181,182,256,257,284,285,286,287,300,309,333,340,342,345,346,347,352,353,356,359,366,367,371,372,373,374,376,377,380,382,385,388,390,391,392,393,394,397,398,400,401,404,406,407,417,419,421,435,436,440,442,443,444,446,447,448,450,451,452,454,465,473,483,485,488,489,492,494,496,503,505,507,517,520,522,524,528,531,536,539,540,541,546,547,550,554,556,561,567,568,572,573,577,581,583,586,593,594,597,602,613,614,615,618,622,625,629,637,638,639,640,644,646,647,648,651,655,657,658,660,663,664,673,674,675,681,682,683,684,691,692,703 +0408_00014 10,11,12,15,19,20,179,180,256,284,285,286,287,300,309,333,334,339,341,342,345,346,352,353,356,357,366,371,372,381,382,383,385,394,407,417,421,431,435,441,442,444,447,453,471,491,499,517,521,525,529,536,537,542,543,549,553,557,565,567,571,574,575,579,580,583,585,591,593,596,600,604,607,608,609,618,619,620,635,638,641,642,644,652,656,661,665,668,669,678,679,680,681,684,685,689,690,693,697,699,705,709,710,711,715,778 +0408_00015 10,11,19,20,21,284,285,287,309,333,334,336,345,353,375,381,407,421,441,444,453,536,582,589,618,640,643 +0408_00016 10,11,12,15,16,17,19,20,21,144,146,147,151,154,179,181,182,256,257,258,259,284,285,286,287,300,309,333,340,341,342,345,346,347,352,353,356,358,359,360,366,367,374,376,377,378,379,380,385,387,388,389,390,391,392,394,397,398,404,406,407,417,419,432,438,439,442,443,448,450,451,454,465,473,483,485,486,488,492,496,500,505,507,520,522,524,531,539,541,546,548,550,556,561,567,568,570,572,573,583,586,593,594,597,602,612,613,614,615,618,622,629,637,638,639,640,655,657,658,660,663,664,675,681,682,683,684,691,692,703 +0408_00017 10,11,15,19,20,284,285,286,287,300,309,333,334,336,339,341,345,346,352,353,366,375,381,394,407,421,441,444,453,529,536,537,567,580,583,593,618,638,644,681,685,709,710 +0408_00018 10,11,15,19,20,284,285,286,287,300,309,333,334,336,339,341,345,346,352,353,366,375,381,394,407,421,441,444,453,529,536,537,567,580,583,593,618,638,644,681,685,709,711 +0408_00019 10,11,12,15,16,17,19,20,144,146,147,151,154,179,181,182,256,257,258,259,284,285,286,287,300,309,333,340,341,342,345,346,347,352,353,356,358,359,360,366,367,374,376,377,378,379,380,385,387,388,389,390,391,392,394,397,398,404,406,407,417,419,432,438,439,442,443,448,450,451,454,465,473,483,485,486,488,492,496,500,505,507,520,522,524,531,539,541,546,548,550,556,561,568,570,572,573,583,586,593,594,597,602,612,613,614,615,618,622,629,637,638,639,640,655,657,658,663,664,675,681,683,684,691,692,703 +0408_00020 10,11,12,15,16,17,19,20,21,144,146,147,151,154,179,181,182,256,257,258,259,284,285,286,287,300,309,333,340,341,342,345,346,347,352,353,356,358,359,360,366,367,374,376,377,378,379,380,382,385,387,388,389,390,391,392,393,394,397,398,400,401,404,406,407,417,419,421,432,438,439,440,442,443,444,448,450,451,452,454,465,473,483,485,486,488,489,492,494,495,496,500,505,507,520,522,524,528,529,531,536,537,539,541,546,548,550,554,556,561,567,568,570,572,573,581,583,586,593,594,597,602,603,612,613,614,615,618,622,625,629,637,638,639,640,647,648,655,657,658,660,663,664,674,675,681,682,683,684,691,692,703 +0408_00021 10,11,12,15,16,19,20,21,144,147,179,181,182,256,257,284,285,286,287,300,309,333,340,342,345,346,347,352,353,356,359,366,367,371,372,373,374,376,377,380,382,385,388,390,391,392,393,394,397,398,400,401,404,406,407,417,419,421,435,436,440,442,443,444,446,447,448,450,451,452,454,465,473,483,485,488,489,492,494,496,503,505,507,517,520,522,524,528,531,536,539,540,541,546,547,550,554,556,561,567,568,572,573,577,581,583,586,593,594,597,602,613,614,615,618,622,625,629,637,638,639,640,644,646,647,648,651,655,657,658,660,663,664,673,674,675,681,682,683,684,691,692,703 +0408_00022 10,11,12,15,16,17,19,20,21,144,146,147,151,154,179,181,182,256,257,258,259,284,285,286,287,300,309,333,340,341,342,345,346,347,352,353,356,358,359,360,366,367,374,375,376,377,378,379,380,385,387,388,389,390,391,392,394,397,398,404,406,407,417,419,432,438,439,442,443,448,450,451,454,465,473,483,485,486,488,492,496,500,505,507,520,522,524,531,539,541,546,548,550,556,561,567,568,570,572,573,583,586,593,594,597,602,612,613,614,615,616,618,622,629,637,638,639,640,655,657,658,660,663,664,675,681,682,683,684,691,692,703 +0408_00023 10,11,12,15,16,17,19,20,21,144,146,147,151,154,179,181,182,256,257,258,259,284,285,286,287,300,309,333,340,341,342,345,346,347,352,353,356,358,359,360,366,367,374,376,377,378,379,380,382,385,387,388,389,390,391,392,393,394,397,398,400,401,404,406,407,417,419,421,432,438,439,440,442,443,444,448,450,451,452,454,465,473,483,485,486,488,489,492,494,495,496,500,505,507,520,522,524,528,531,536,537,539,541,546,548,550,554,556,561,567,568,570,572,573,581,583,586,593,594,597,602,603,612,613,614,615,618,622,625,629,637,638,639,640,648,655,657,658,660,663,664,674,675,681,682,683,684,691,692,703 +0408_00024 10,11,19,20,21,284,285,287,309,333,345,353,381,407,421,441,444,453,536,580,583,618,638,681,685,691,694,695 +0408_00025 10,11,12,15,19,20,179,180,256,284,285,286,287,300,309,333,334,339,341,345,346,352,353,356,357,366,371,372,381,385,394,407,417,421,431,435,441,442,444,447,453,471,491,517,521,525,529,536,537,553,557,565,567,571,579,580,583,585,593,596,600,604,608,609,618,619,635,638,641,644,661,665,669,678,679,680,681,684,685,689,690,693,697,699,705,709,710,711 +0408_00026 10,11,12,15,19,20,179,180,256,284,285,286,287,300,309,333,334,339,341,345,346,352,353,356,357,366,371,372,381,385,394,407,417,421,431,435,441,442,444,447,453,471,491,517,521,525,529,536,537,553,557,565,567,571,579,580,583,585,593,596,600,604,608,609,618,619,635,638,641,644,661,665,669,678,679,680,681,684,685,689,690,693,697,699,705,709,710,711 +0408_00027 10,11,12,15,16,19,20,21,144,147,179,181,182,256,257,284,285,286,287,300,309,333,334,340,342,345,346,347,352,353,356,357,359,366,367,371,373,374,375,376,377,380,382,385,388,390,391,392,393,394,397,398,400,401,404,406,407,417,419,421,431,436,440,442,443,444,446,447,448,450,451,452,454,465,473,483,485,488,489,492,494,496,505,507,520,522,524,528,531,536,539,541,546,550,554,556,561,568,572,573,577,581,583,586,593,594,597,600,602,613,614,615,618,622,625,629,637,638,639,640,646,647,648,651,655,657,658,663,664,673,674,675,681,683,684,691,692,703 +0408_00028 10,11,12,15,16,19,20,179,180,256,284,285,286,287,300,309,333,334,339,341,345,346,352,353,356,357,366,371,372,381,385,391,393,394,407,417,421,431,435,440,441,442,444,447,452,453,471,491,517,521,525,529,536,537,541,553,557,565,567,570,571,579,580,583,585,593,596,600,603,604,608,609,612,614,619,635,641,644,646,647,657,660,661,665,669,678,679,680,684,685,689,693,697,705,709,710,711 +0408_00029 10,11,12,15,16,144,146,147,179,180,256,257,258,284,285,286,300,333,334,341,345,346,352,356,357,358,359,366,371,372,373,374,377,378,385,386,387,388,391,393,394,397,400,401,404,417,419,431,432,435,436,438,442,443,446,447,448,450,454,465,471,473,483,491,492,496,503,507,517,521,522,524,525,528,529,531,539,540,541,546,547,550,553,556,557,565,571,577,578,579,583,585,586,593,594,596,600,601,604,608,609,614,619,629,634,635,641,644,657,658,661,665,666,669,678,679,680,684,689,697,698,709,710,711,713,759,822 +0408_00030 10,11,15,19,20,179,180,256,284,285,286,287,300,309,333,334,341,345,352,353,356,357,371,372,377,378,381,385,394,407,417,421,431,435,438,441,442,444,447,450,453,465,471,491,494,503,517,521,525,536,546,547,549,550,553,554,557,565,571,574,575,579,580,583,585,593,596,598,600,601,604,608,609,618,619,620,624,634,635,638,641,642,644,656,661,665,666,668,669,672,673,678,679,680,681,684,685,689,690,692,693,696,699,704,705,708,709,710,711,717,780 +0408_00031 10,11,12,15,16,19,20,179,180,256,284,285,286,287,300,309,333,334,339,341,345,346,352,353,356,357,366,371,372,381,385,391,393,394,407,417,421,431,435,440,441,442,444,447,452,453,471,491,517,521,525,529,536,537,541,553,557,565,567,570,571,579,580,583,585,593,596,600,603,604,608,609,612,614,618,619,635,638,641,644,646,647,657,660,661,665,669,678,679,680,681,684,685,689,690,693,697,699,705,709,710,711 +0408_00032 10,11,19,20,21,284,285,287,309,333,345,353,381,407,421,441,444,453,536,580,583,618,638,680,681,685,690,693 +0408_00033 10,11,12,15,16,19,20,144,146,147,179,180,256,257,258,284,285,286,287,300,309,333,334,339,341,345,346,352,353,356,357,358,359,366,371,372,373,374,377,378,381,385,386,387,388,391,393,394,397,400,401,404,407,417,419,421,431,432,435,436,438,441,442,443,444,446,447,448,450,453,454,465,471,473,483,491,492,496,503,507,517,521,522,524,525,528,529,531,536,537,539,540,541,546,547,550,553,556,557,565,567,571,577,578,579,580,583,585,586,593,596,600,601,604,608,609,614,618,619,629,634,635,638,641,644,657,658,661,665,666,669,678,679,680,681,684,685,689,690,692,693,696,697,698,699,700,703,705,709,710,711,713,759,822 +0408_00034 10,11,12,15,16,19,20,144,146,147,179,180,256,257,258,284,285,286,287,300,309,333,334,339,341,345,346,352,353,356,357,358,359,366,371,372,373,374,377,378,381,385,386,387,388,391,393,394,397,400,401,404,407,417,419,421,431,432,435,436,438,441,442,443,444,446,447,448,450,453,454,465,471,473,483,491,492,496,503,507,517,521,522,524,525,528,529,531,536,537,539,540,541,546,547,550,553,556,557,565,567,571,577,578,579,580,583,585,586,593,596,600,601,604,608,609,614,618,619,629,634,635,638,641,644,657,658,661,665,666,669,678,679,680,681,684,685,689,690,692,693,696,697,698,699,700,703,705,709,710,711,713,759,822 +0408_00035 10,11,12,15,16,19,20,144,146,147,284,285,286,287,300,309,333,334,336,339,341,345,346,352,353,366,375,381,391,392,394,407,421,440,441,444,452,453,529,536,537,541,567,570,580,583,593,603,612,614,618,638,644,646,647,657,660,681,684,685,692,696,703,709,710 +0408_00036 10,11,12,15,16,19,20,284,285,286,287,300,309,333,334,336,339,341,345,346,352,353,366,375,381,391,393,394,407,421,440,441,444,452,453,529,536,537,541,567,570,580,583,593,603,612,614,618,638,644,646,647,657,660,681,685,709,710 +0408_00037 10,11,12,15,16,19,20,21,179,180,256,284,285,286,287,300,309,333,334,336,339,341,342,345,346,352,353,356,357,366,371,372,375,381,382,383,385,391,393,394,407,417,421,431,435,440,441,442,444,447,452,453,471,491,499,517,521,525,529,536,537,541,542,543,549,553,557,565,567,570,571,574,575,579,580,583,585,591,593,596,600,603,604,607,608,609,612,614,618,619,620,635,638,641,642,644,646,647,652,656,657,660,661,665,668,669,678,679,680,681,684,685,689,690,693,697,699,705,709,710,711,715,778 +0408_00038 10,11,12,19,20,21,22,179,180,182,186,189,193,256,257,258,284,285,287,309,333,334,340,342,345,347,348,353,356,357,367,368,371,372,381,382,383,385,386,406,407,410,417,421,431,433,435,441,442,444,447,453,471,477,491,494,499,517,521,525,536,542,543,545,549,553,554,557,564,565,566,568,571,572,574,575,576,579,580,582,583,585,590,591,595,596,598,600,604,605,607,609,611,615,618,619,620,621,623,624,626,627,631,632,633,635,638,640,641,642,643,652,654,656,661,662,663,664,665,667,668,669,672,673,678,679,680,681,682,685,687,689,690,691,693,694,695,697,699,700,701,702,705,706,707,709,710,711,715,720,736,741,757,762,778,783,799,804,820,825 +0408_00039 10,11,12,15,16,19,20,21,179,180,256,284,285,286,287,300,309,333,334,336,339,341,342,345,346,352,353,356,357,366,371,372,375,381,382,383,385,391,393,394,407,417,421,431,435,440,441,442,444,447,452,453,471,491,499,517,521,525,529,536,537,541,542,543,549,553,557,565,567,570,571,574,575,579,580,583,585,591,593,596,600,603,604,607,608,609,612,614,618,619,620,635,638,641,642,644,646,647,652,656,657,660,661,665,668,669,678,679,680,681,684,685,689,690,693,697,699,705,709,710,711,715,778 +0408_00040 10,11,12,15,16,19,20,179,180,256,284,285,286,287,300,309,333,334,336,339,341,345,346,352,353,356,357,366,371,372,375,381,385,391,393,394,407,417,421,431,435,440,441,442,444,447,452,453,471,491,517,521,525,529,536,537,541,553,557,565,567,570,571,579,580,583,585,593,596,600,603,604,608,609,612,614,618,619,635,638,641,644,646,647,657,660,661,665,669,678,679,680,684,685,689,693,697,705,709,710,711 +0408_00041 10,11,12,13,19,20,21,22,179,180,182,186,256,284,285,287,309,333,334,340,342,345,347,348,353,356,357,367,368,371,372,375,381,382,383,385,406,407,417,431,435,442,447,471,477,491,499,517,521,525,542,543,545,549,553,557,564,565,566,568,571,572,574,575,579,583,585,590,595,596,600,604,605,607,609,611,615,618,619,620,621,627,631,633,635,638,640,641,642,652,656,661,662,663,664,665,667,668,669,678,679,680,681,682,689,690,691,700,701,702,709,710,711,715,736,762,778,799,825 +0408_00042 10,11,12,15,16,19,20,284,285,286,287,300,309,333,334,336,339,341,345,346,352,353,366,375,381,391,393,394,407,421,440,441,444,452,453,529,536,537,541,567,570,580,583,593,603,612,614,618,638,644,646,647,657,660,681,684,685,709,711 +0408_00043 10,11,12,15,16,19,20,144,146,147,179,180,184,185,186,256,257,258,284,285,286,287,300,309,333,334,339,341,345,346,352,353,356,357,358,359,366,371,372,377,378,381,385,386,387,388,391,393,394,397,400,401,404,407,417,419,421,431,432,435,438,441,442,443,444,447,450,453,454,465,471,473,483,491,496,503,507,517,521,524,525,528,529,531,536,537,539,540,541,546,547,550,553,556,557,565,567,570,571,577,578,579,580,583,585,586,593,596,600,601,603,604,608,609,612,614,618,619,629,634,635,638,641,644,657,658,660,661,665,666,669,678,679,680,681,684,685,689,690,692,693,696,697,698,699,700,703,704,705,708,709,710,711,713,759,822 +0408_00044 10,11,12,15,16,19,20,21,179,180,256,284,285,286,287,300,309,333,334,336,339,341,342,345,346,352,353,356,357,366,371,372,375,381,382,383,385,391,393,394,407,417,421,431,435,440,441,442,444,447,452,453,471,491,499,517,521,525,529,536,537,541,542,543,549,553,557,565,567,570,571,574,575,579,580,583,585,591,593,596,600,603,604,607,608,609,612,614,618,619,620,635,638,641,642,644,646,647,652,656,657,660,661,665,668,669,678,679,680,681,684,685,689,690,693,697,699,705,709,710,711,715,778 +0408_00045 10,11,12,13,19,20,21,22,179,180,182,186,256,284,285,287,309,333,334,340,342,345,347,348,353,356,357,367,368,371,372,375,381,382,383,385,406,407,417,431,435,442,447,471,477,491,499,517,521,525,542,543,545,549,553,557,564,565,566,568,571,572,574,575,576,579,583,585,590,595,596,600,604,605,607,609,611,615,618,619,620,621,627,631,633,635,638,640,641,642,652,654,656,661,662,663,664,665,667,668,669,678,679,680,681,682,689,690,691,700,701,702,709,710,711,715,736,741,762,778,799,804,825 +0408_00046 10,11,12,15,16,19,144,146,147,179,180,256,257,258,284,285,286,287,300,333,334,341,342,345,346,352,353,356,357,358,359,366,367,371,372,373,374,375,377,378,382,383,385,386,387,388,391,393,394,397,400,401,404,406,417,419,431,432,435,436,438,442,443,446,447,448,450,454,465,471,473,477,483,491,492,496,499,503,507,517,521,522,524,525,528,529,531,539,540,541,542,543,546,547,549,550,553,556,557,565,566,571,574,575,577,578,579,583,585,586,590,593,594,595,596,600,601,604,605,607,608,609,614,619,620,627,629,634,635,638,639,641,642,644,652,653,656,657,658,661,665,666,667,669,678,679,680,681,683,684,689,690,692,697,698,699,703,704,709,710,711,713,743,757,759,806,820,822 +0408_00047 10,11,12,15,16,19,20,179,180,256,284,285,286,287,300,309,333,334,336,339,341,345,346,352,353,356,357,366,371,372,375,381,385,391,393,394,407,417,421,431,435,440,441,442,444,447,452,453,471,491,517,521,525,529,536,537,541,553,557,565,567,570,571,579,580,583,585,593,596,600,603,604,608,609,612,614,618,619,635,638,641,644,646,647,657,660,661,665,669,678,679,680,681,684,685,689,690,693,697,699,705,709,710,711 +0408_00048 10,11,12,15,16,19,20,284,285,286,287,300,309,333,334,336,339,341,345,346,352,353,366,375,381,391,393,394,407,421,440,441,444,452,453,529,536,537,541,567,570,580,583,593,603,612,614,618,638,644,646,647,657,660,681,684,685,709,710,711 +0408_00049 10,11,12,13,19,20,21,22,179,180,182,186,189,193,256,257,258,284,285,287,309,333,334,340,342,345,347,348,353,356,357,367,368,371,372,375,381,382,383,385,386,406,407,410,417,421,431,433,435,441,442,444,447,453,471,477,491,494,499,517,521,525,536,542,543,545,549,553,554,557,564,565,566,568,571,572,574,575,576,579,580,582,583,585,590,595,596,598,600,604,605,607,609,611,615,618,619,620,621,623,624,626,627,631,633,635,638,640,641,642,643,652,654,656,661,662,663,664,665,667,669,672,673,678,679,680,681,682,685,687,689,690,691,693,694,695,697,699,700,701,702,705,706,707,709,710,711,715,720,736,741,757,762,778,783,799,804,820,825 +0408_00050 10,11,12,15,19,20,179,180,256,284,285,286,287,300,309,333,334,345,346,352,353,356,357,366,371,372,381,385,391,393,394,407,417,421,431,435,440,441,442,444,447,452,453,465,471,491,494,517,521,525,529,536,537,541,550,553,554,557,565,567,571,579,580,583,585,593,596,598,600,603,604,608,609,614,619,624,629,634,635,641,646,647,657,660,661,665,669,672,673,678,679,680,684,685,689,693,705,709,710,711 +0408_00051 10,11,12,19,20,21,179,180,182,186,256,257,258,284,285,287,309,333,334,342,345,353,356,357,371,372,381,382,383,385,386,406,407,410,417,421,431,433,435,441,442,444,447,453,471,477,491,494,499,517,521,525,536,542,543,545,549,553,554,557,565,566,568,571,574,575,576,579,580,582,583,585,590,591,595,596,598,600,604,605,607,609,615,618,619,620,621,623,624,626,627,632,633,635,638,640,641,642,643,652,654,656,661,664,665,667,668,669,672,673,678,679,680,681,682,685,687,689,690,691,693,694,695,697,699,700,701,702,705,706,707,709,710,711,715,720,736,741,757,762,778,783,799,804,820,825 +0408_00052 10,11,12,15,16,19,20,284,285,286,287,300,309,333,334,336,339,341,345,346,352,353,366,375,381,391,393,394,407,421,440,441,444,452,453,529,536,537,541,567,570,580,583,593,603,612,614,618,638,644,646,647,657,660,681,684,685,709,710,711 +0408_00053 10,11,12,15,16,17,19,20,144,146,147,179,181,182,256,257,258,259,284,285,286,287,333,341,352,353,356,358,359,360,366,374,375,376,377,378,379,380,382,385,387,388,389,390,391,392,397,398,404,417,419,421,432,438,439,440,442,443,444,448,450,451,452,454,465,473,483,485,486,488,492,494,495,496,500,505,507,520,522,524,531,536,537,539,541,546,548,550,554,556,561,570,573,581,586,594,597,602,603,612,614,622,625,629,637,646,647,648,651,655,658,674,675 +0408_00054 10,11,19,20,21,284,285,287,309,333,345,353,381,407,421,441,444,453,536,580,583,618,638,680,681,685,689,690,693,699,705 +0408_00055 10,11,12,19,20,21,179,180,256,284,285,287,309,333,334,342,345,353,356,357,371,372,381,382,383,385,407,417,421,431,435,441,442,444,447,453,471,491,499,517,521,525,542,543,545,549,553,554,557,565,568,571,574,575,579,583,585,591,596,600,604,607,609,618,619,620,632,635,638,641,642,652,656,661,664,665,668,669,672,673,678,679,680,681,689,690,700,709,710,711,715,736,762,778,799,825 +0408_00056 10,11,12,19,20,179,180,256,284,285,287,309,333,334,345,353,356,357,371,372,381,385,407,417,421,431,435,441,442,444,447,453,471,491,517,521,525,536,553,557,565,571,579,580,583,585,596,598,600,604,609,618,619,635,638,641,642,656,661,665,669,678,679,680,681,685,689,690,693,697,699,705,709,710,711 +0408_00057 10,11,12,15,16,19,20,284,285,286,287,300,309,333,334,336,339,341,345,346,352,353,366,375,381,391,393,394,407,421,440,441,444,452,453,529,536,537,541,567,570,580,583,593,603,612,614,618,638,644,646,647,657,660,681,684,685,709,710 +0408_00058 10,11,12,15,16,19,144,146,147,179,180,256,257,258,284,285,286,287,300,302,333,334,341,345,346,352,356,357,358,359,366,367,371,372,373,374,375,377,378,385,386,387,388,391,394,396,397,404,417,419,431,432,435,436,438,442,443,446,447,448,450,454,465,471,473,483,491,492,496,503,507,515,517,521,522,524,525,529,531,539,540,541,546,547,550,553,556,557,565,571,577,578,579,583,585,586,593,594,596,600,601,604,608,609,614,619,629,634,635,641,657,658,661,665,666,669,678,679,680,684,689,697,698,709,710,711,713,759,822 +0408_00059 10,11,12,15,16,19,20,179,180,256,284,285,286,287,300,309,333,334,336,339,341,345,346,352,353,356,357,366,371,372,375,381,385,391,393,394,407,417,421,431,435,440,441,442,444,447,452,453,471,491,517,521,525,529,536,537,541,553,557,565,567,570,571,579,580,583,585,593,596,600,603,604,608,609,612,614,618,619,635,638,641,644,646,647,657,660,661,665,669,678,679,680,681,684,685,689,693,697,705,709,710,711 +0408_00060 10,11,12,15,16,19,20,179,180,256,284,285,286,287,300,309,333,334,336,339,341,345,346,352,353,356,357,366,371,372,375,381,385,391,393,394,407,417,421,431,435,440,441,442,444,447,452,453,471,491,517,521,525,529,536,537,541,553,557,565,567,570,571,579,580,583,585,593,596,600,603,604,608,609,612,614,618,619,635,638,641,644,646,647,657,660,661,665,669,678,679,680,681,684,685,689,690,693,697,699,705,709,710,711 +0408_00061 10,11,12,13,15,16,17,19,20,21,179,180,184,185,186,191,192,193,256,284,285,286,287,300,309,333,334,340,341,342,345,346,347,352,353,356,357,358,359,360,366,367,371,372,375,376,377,378,380,382,385,387,388,390,391,392,393,394,397,398,400,401,404,407,417,419,421,431,432,435,438,439,440,442,443,444,447,450,451,452,454,465,471,473,483,485,486,488,489,491,495,496,500,503,505,507,520,521,522,524,525,528,531,536,537,539,540,541,546,547,548,550,553,556,557,561,565,567,568,570,571,572,573,577,578,579,581,583,585,586,593,594,596,597,600,601,603,604,608,609,612,614,618,619,629,634,635,637,638,639,640,641,646,648,651,655,657,658,660,661,664,665,666,669,675,678,679,680,681,682,683,684,689,692,697,703,709,710,711,713,717,738,756,771,780,801,819,834 +0408_00062 10,11,12,15,16,19,20,179,180,256,284,285,286,287,300,309,333,334,336,339,341,345,346,352,353,356,357,366,371,372,375,381,385,391,393,394,407,417,421,431,435,440,441,442,444,447,452,453,471,491,517,521,525,529,536,537,541,553,557,565,567,570,571,579,580,583,585,593,596,600,603,604,608,609,612,614,618,619,635,638,641,644,646,647,657,660,661,665,669,678,679,680,681,684,685,689,693,697,705,709,710,711 +0408_00063 10,11,12,15,16,19,20,179,180,256,284,285,286,287,300,309,333,334,336,339,341,345,346,352,353,356,357,366,371,372,375,381,385,391,393,394,407,417,421,431,435,440,441,442,444,447,452,453,471,491,517,521,525,529,536,537,541,553,557,565,567,570,571,579,580,583,585,593,596,600,603,604,608,609,612,614,618,619,635,638,641,644,646,647,657,660,661,665,669,678,679,680,681,684,685,689,690,693,697,699,705,709,710,711 +0408_00064 10,11,12,19,20,179,180,256,284,285,287,309,333,334,340,342,345,347,353,356,357,367,371,372,381,385,407,417,421,431,435,441,442,444,447,453,463,471,491,517,521,525,536,538,553,557,565,568,571,572,579,580,583,585,596,600,604,609,618,619,635,638,641,642,656,661,664,665,669,678,679,680,681,685,689,690,693,697,699,705,709,710,711 +0408_00065 10,11,12,19,20,21,179,180,182,186,256,257,258,284,285,287,309,333,334,342,345,353,356,357,367,371,372,375,381,382,383,385,386,406,407,410,417,421,431,433,435,441,442,444,447,453,471,477,491,494,499,517,521,525,536,542,543,545,549,553,554,557,565,566,568,571,574,575,576,579,580,582,583,585,590,591,595,596,598,600,604,605,607,609,615,618,619,620,621,623,624,626,627,631,632,633,635,638,640,641,642,643,652,654,656,661,663,664,665,667,668,669,672,673,678,679,680,681,682,685,687,689,690,691,693,694,695,697,699,700,701,702,705,706,707,709,710,711,715,720,736,741,757,762,778,783,799,804,820,825 +0408_00066 10,11,12,15,19,20,34,284,285,286,287,294,300,309,333,339,341,345,346,350,352,353,354,366,369,375,381,394,407,413,421,441,444,453,508,529,536,537,567,580,583,587,593,618,638,644,680,681,684,685,689,690,693,697,699,705 +0408_00067 10,11,12,15,19,20,144,146,147,179,180,256,257,258,284,285,286,287,300,309,333,334,341,345,346,352,353,356,357,358,359,366,371,372,373,374,377,378,381,385,386,387,388,391,393,394,397,400,401,404,407,417,419,421,431,432,435,436,438,441,442,443,444,446,447,448,450,453,454,465,471,473,483,491,492,494,496,503,507,517,521,522,524,525,528,529,531,536,539,540,541,546,547,549,550,553,554,556,557,565,571,574,575,577,578,579,580,581,583,585,586,593,596,598,600,601,604,608,609,614,618,619,620,624,625,629,634,635,638,639,641,642,644,656,657,658,661,665,666,668,669,672,673,674,678,679,680,681,683,684,685,686,689,690,693,697,698,699,705,709,710,711,713,759,822 +0408_00068 10,11,12,15,19,144,146,147,179,180,256,257,258,284,285,286,287,300,333,334,341,345,346,347,352,353,356,357,358,359,366,367,371,372,373,374,377,378,385,386,387,388,391,393,394,397,400,401,404,417,419,421,431,432,435,436,437,438,442,443,444,446,447,448,449,450,454,465,471,473,483,491,492,494,496,503,507,517,521,522,524,525,528,529,531,536,539,540,541,546,547,550,553,554,556,557,565,571,577,578,579,580,581,583,585,586,593,596,598,600,601,604,608,609,614,619,624,625,629,634,635,641,644,657,658,661,665,666,669,672,673,674,678,679,680,684,685,686,689,693,697,698,705,709,710,711,713,759,822 +0408_00069 10,11,12,15,19,20,144,146,147,179,180,256,257,258,284,285,286,287,300,309,333,334,341,342,345,346,347,352,353,356,357,358,359,366,367,371,372,373,374,377,378,382,383,385,386,387,388,391,393,394,397,400,401,404,407,417,419,421,431,432,435,436,437,438,442,443,444,446,447,448,449,450,454,465,471,473,483,491,492,494,496,499,503,507,517,521,522,524,525,528,529,531,536,539,540,541,542,543,546,547,549,550,553,554,556,557,565,571,574,575,577,578,579,580,581,583,585,586,591,593,596,598,600,601,604,607,608,609,614,618,619,620,624,625,629,634,635,638,639,641,642,644,652,653,656,657,658,661,665,666,668,669,672,673,674,678,679,680,681,683,684,685,686,687,689,690,692,693,697,698,699,703,704,705,709,710,711,713,743,757,759,806,820,822 +0408_00070 10,11,12,19,20,21,284,285,287,309,333,345,353,381,407,421,441,444,453,536,580,583,618,638,680,681,685,689,690,693,697,699,705 +0408_00071 10,11,12,15,19,20,34,284,285,286,287,294,300,309,333,339,341,345,346,350,352,353,354,366,369,375,381,394,407,413,421,441,444,453,508,529,536,537,567,580,583,587,593,618,638,644,680,681,684,685,689,690,693,697,699,705 +0408_00072 10,11,12,13,19,20,21,144,147,179,180,186,187,256,258,284,285,287,309,333,334,336,340,342,345,347,353,356,357,367,371,372,375,382,383,385,406,407,417,431,435,442,447,471,477,491,499,517,521,525,542,543,545,549,553,557,565,566,568,571,572,574,575,579,583,585,590,591,595,596,600,604,605,607,609,615,618,619,620,627,631,632,635,638,640,641,642,652,656,661,663,664,665,667,668,669,678,679,680,681,682,689,690,691,697,698,699,700,701,702,709,710,711,713,715,736,762,778,799,825 +0408_00073 10,11,12,13,19,20,21,144,145,179,180,183,186,187,193,284,285,287,309,333,334,335,336,338,340,342,345,347,353,367,375,407,417,421,431,433,435,442,444,447,463,491,525,536,538,554,557,572,580,583,600,618,638,640,641,661,672,679,680,681,682,685,689,690,693,694,697,698,699,700,705,706,709,710,711,712,713,777,778,798,799,819,820,840,841,861,862 +0408_00074 10,11,12,13,19,20,21,144,145,179,180,183,186,187,193,284,285,287,309,333,334,335,336,338,342,345,347,353,367,375,407,417,421,431,433,435,442,444,447,463,491,525,536,538,554,557,572,580,583,600,618,638,640,641,661,672,679,680,681,685,687,689,690,693,695,697,698,699,700,705,707,709,710,711,712,713,777,798,819,840,841,861,862 +0408_00075 10,11,12,13,15,19,20,21,34,144,145,179,180,186,187,193,194,284,285,286,287,294,300,309,333,334,335,336,340,342,345,346,347,350,352,353,354,366,367,369,375,391,393,394,407,409,415,421,440,444,452,458,459,460,466,529,536,541,572,580,583,593,614,618,638,644,646,647,657,680,681,684,685,689,690,691,693,697,698,699,700,702,705,709,710,711,712,713,777,778,798,799,819,820,840,861 +0408_00076 10,11,12,13,15,19,20,21,144,145,179,180,186,187,193,194,284,285,286,287,300,309,333,334,335,336,340,342,345,346,347,352,353,366,367,375,381,391,393,394,407,421,440,441,444,452,453,529,536,537,541,567,572,580,583,593,603,614,618,638,644,646,647,657,660,680,681,684,685,689,690,691,693,697,698,699,700,702,705,709,710,711,712,713,777,778,798,799,819,820,840,861 +0408_00077 10,11,12,15,19,34,35,284,285,286,294,333,345,346,350,352,354,366,369,375,391,413,415,419,422,454,458,466,508,583,587,593,680,684,689,697 +0408_00078 10,11,12,13,19,20,21,144,145,179,180,186,187,193,194,284,285,287,309,333,334,335,336,340,342,345,347,353,367,375,381,407,421,441,444,453,536,572,580,583,618,638,680,681,685,689,690,691,693,697,698,699,700,702,705,709,710,711,712,713,777,778,798,799,819,820,840,861 +0408_00079 10,11,12,13,19,20,21,144,145,179,180,186,187,193,194,284,285,287,309,333,334,335,336,340,342,345,347,353,367,375,381,407,421,441,444,453,536,572,580,583,618,638,680,681,685,689,690,691,693,697,698,699,700,702,705,709,710,711,712,713,777,778,798,799,819,820,840,861 +0408_00080 10,11,12,13,19,20,21,144,145,179,180,186,187,193,194,284,285,287,309,333,334,335,336,340,342,345,347,353,367,375,381,407,421,441,444,453,536,572,580,583,618,638,680,681,685,689,690,693,697,698,699,700,705,709,710,711,712,713,777,778,798,799,819,820,840,861 +0408_00081 10,11,12,13,15,19,20,21,31,284,285,286,287,309,315,333,340,342,345,346,347,352,353,366,367,375,381,391,392,406,407,408,412,421,426,441,444,453,457,536,541,567,568,572,580,583,615,638,640,660,663,664,680,681,685,689,690,693,697,699,705 +0408_00082 10,11,12,13,15,19,20,21,31,284,285,286,287,309,315,333,340,342,345,346,347,352,353,366,367,375,381,391,392,406,407,408,412,417,421,426,435,441,442,444,447,453,457,491,517,525,536,541,557,567,568,572,580,583,600,615,638,640,641,660,661,663,664,679,680,681,685,689,690,693,697,699,705 diff --git a/processed_data/0408/0408_gradient.tsv b/processed_data/0408/0408_gradient.tsv new file mode 100644 index 000000000..3dfd93b8b --- /dev/null +++ b/processed_data/0408/0408_gradient.tsv @@ -0,0 +1,5 @@ +t [min] flow rate [ml/min] A [%] B [%] +0 -1 95 5 +1 -1 95 5 +16 -1 5 95 +18 -1 5 95 diff --git a/processed_data/0408/0408_info.tsv b/processed_data/0408/0408_info.tsv new file mode 100644 index 000000000..21d05ba14 --- /dev/null +++ b/processed_data/0408/0408_info.tsv @@ -0,0 +1,2 @@ +id url source comment authors name missing information mail +0408 10.1007/s00216-013-6954-6 Submitted by Fangyuan Sun Stanstrup, J., Gerlich, M., Dragsted, L.O. et al ROASMI_43 column temperature and flowrate diff --git a/processed_data/0408/0408_metadata.tsv b/processed_data/0408/0408_metadata.tsv new file mode 100644 index 000000000..f3c77bf8e --- /dev/null +++ b/processed_data/0408/0408_metadata.tsv @@ -0,0 +1,2 @@ +id column.name column.usp.code column.length column.id column.particle.size column.temperature column.flowrate eluent.A.h2o eluent.A.meoh eluent.A.acn eluent.A.iproh eluent.A.acetone eluent.A.hex eluent.A.chcl3 eluent.A.ch2cl2 eluent.A.hept eluent.A.formic eluent.A.formic.unit eluent.A.acetic eluent.A.acetic.unit eluent.A.trifluoroacetic eluent.A.trifluoroacetic.unit eluent.A.phosphor eluent.A.phosphor.unit eluent.A.nh4ac eluent.A.nh4ac.unit eluent.A.nh4form eluent.A.nh4form.unit eluent.A.nh4carb eluent.A.nh4carb.unit eluent.A.nh4bicarb eluent.A.nh4bicarb.unit eluent.A.nh4f eluent.A.nh4f.unit eluent.A.nh4oh eluent.A.nh4oh.unit eluent.A.trieth eluent.A.trieth.unit eluent.A.triprop eluent.A.triprop.unit eluent.A.tribut eluent.A.tribut.unit eluent.A.nndimethylhex eluent.A.nndimethylhex.unit eluent.A.medronic eluent.A.medronic.unit eluent.A.pH eluent.B.h2o eluent.B.meoh eluent.B.acn eluent.B.iproh eluent.B.acetone eluent.B.hex eluent.B.chcl3 eluent.B.ch2cl2 eluent.B.hept eluent.B.formic eluent.B.formic.unit eluent.B.acetic eluent.B.acetic.unit eluent.B.trifluoroacetic eluent.B.trifluoroacetic.unit eluent.B.phosphor eluent.B.phosphor.unit eluent.B.nh4ac eluent.B.nh4ac.unit eluent.B.nh4form eluent.B.nh4form.unit eluent.B.nh4carb eluent.B.nh4carb.unit eluent.B.nh4bicarb eluent.B.nh4bicarb.unit eluent.B.nh4f eluent.B.nh4f.unit eluent.B.nh4oh eluent.B.nh4oh.unit eluent.B.trieth eluent.B.trieth.unit eluent.B.triprop eluent.B.triprop.unit eluent.B.tribut eluent.B.tribut.unit eluent.B.nndimethylhex eluent.B.nndimethylhex.unit eluent.B.medronic eluent.B.medronic.unit eluent.B.pH eluent.C.h2o eluent.C.meoh eluent.C.acn eluent.C.iproh eluent.C.acetone eluent.C.hex eluent.C.chcl3 eluent.C.ch2cl2 eluent.C.hept eluent.C.formic eluent.C.formic.unit eluent.C.acetic eluent.C.acetic.unit eluent.C.trifluoroacetic eluent.C.trifluoroacetic.unit eluent.C.phosphor eluent.C.phosphor.unit eluent.C.nh4ac eluent.C.nh4ac.unit eluent.C.nh4form eluent.C.nh4form.unit eluent.C.nh4carb eluent.C.nh4carb.unit eluent.C.nh4bicarb eluent.C.nh4bicarb.unit eluent.C.nh4f eluent.C.nh4f.unit eluent.C.nh4oh eluent.C.nh4oh.unit eluent.C.trieth eluent.C.trieth.unit eluent.C.triprop eluent.C.triprop.unit eluent.C.tribut eluent.C.tribut.unit eluent.C.nndimethylhex eluent.C.nndimethylhex.unit eluent.C.medronic eluent.C.medronic.unit eluent.C.pH eluent.D.h2o eluent.D.meoh eluent.D.acn eluent.D.iproh eluent.D.acetone eluent.D.hex eluent.D.chcl3 eluent.D.ch2cl2 eluent.D.hept eluent.D.formic eluent.D.formic.unit eluent.D.acetic eluent.D.acetic.unit eluent.D.trifluoroacetic eluent.D.trifluoroacetic.unit eluent.D.phosphor eluent.D.phosphor.unit eluent.D.nh4ac eluent.D.nh4ac.unit eluent.D.nh4form eluent.D.nh4form.unit eluent.D.nh4carb eluent.D.nh4carb.unit eluent.D.nh4bicarb eluent.D.nh4bicarb.unit eluent.D.nh4f eluent.D.nh4f.unit eluent.D.nh4oh eluent.D.nh4oh.unit eluent.D.trieth eluent.D.trieth.unit eluent.D.triprop eluent.D.triprop.unit eluent.D.tribut eluent.D.tribut.unit eluent.D.nndimethylhex eluent.D.nndimethylhex.unit eluent.D.medronic eluent.D.medronic.unit eluent.D.pH gradient.start.A gradient.start.B gradient.start.C gradient.start.D gradient.end.A gradient.end.B gradient.end.C gradient.end.D eluent.A.h2o.unit eluent.A.acn.unit eluent.B.h2o.unit eluent.B.acn.unit column.t0 +0408 Waters ACQUITY UPLC HSS T3 L1 150.0 2.1 1.8 100 0 0 0 0 0 0 0 0 0.1 % 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 100 0 0 0 0 0 0 0.1 % 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 95 5 0 0 5 95 0 0 % % % % diff --git a/processed_data/0408/0408_report_canonical.pdf b/processed_data/0408/0408_report_canonical.pdf new file mode 100644 index 000000000..c21ad1c65 Binary files /dev/null and b/processed_data/0408/0408_report_canonical.pdf differ diff --git a/processed_data/0408/0408_report_isomeric.pdf b/processed_data/0408/0408_report_isomeric.pdf new file mode 100644 index 000000000..2060ca945 Binary files /dev/null and b/processed_data/0408/0408_report_isomeric.pdf differ diff --git a/processed_data/0408/0408_rtdata_canonical_success.tsv b/processed_data/0408/0408_rtdata_canonical_success.tsv new file mode 100644 index 000000000..fc857061f --- /dev/null +++ b/processed_data/0408/0408_rtdata_canonical_success.tsv @@ -0,0 +1,83 @@ +id name formula rt smiles.std inchi.std inchikey.std classyfire.kingdom classyfire.superclass classyfire.class classyfire.subclass classyfire.level5 classyfire.level6 comment +0408_00001 C7H11N3O2 0.407366667 CN1C=C(N=C1)CC(C(=O)O)N InChI=1S/C7H11N3O2/c1-10-3-5(9-4-10)2-6(8)7(11)12/h3-4,6H,2,8H2,1H3,(H,11,12) BRMWTNUJHUMWMS-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0408_00002 C6H14N4O2 0.412966667 C(CC(C(=O)O)N)CN=C(N)N InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10) ODKSFYDXXFIFQN-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0408_00003 C2H7NO3S 0.446016667 C(CS(=O)(=O)O)N InChI=1S/C2H7NO3S/c3-1-2-7(4,5)6/h1-3H2,(H,4,5,6) XOAAWQZATWQOTB-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Organic sulfonic acids and derivatives (CHEMONTID:0004434) Organosulfonic acids and derivatives (CHEMONTID:0000270) Organosulfonic acids (CHEMONTID:0001179) NA (NA) +0408_00004 C6H13N3O3 0.45725 C(CC(C(=O)O)N)CNC(=O)N InChI=1S/C6H13N3O3/c7-4(5(10)11)2-1-3-9-6(8)12/h4H,1-3,7H2,(H,10,11)(H3,8,9,12) RHGKLRLOHDJJDR-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0408_00005 C5H9NO2 0.481516667 C1CC(NC1)C(=O)O InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8) ONIBWKKTOPOVIA-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0408_00006 C5H5N5 0.525266667 C1=NC2=NC=NC(=C2N1)N InChI=1S/C5H5N5/c6-4-3-5(9-1-7-3)10-2-8-4/h1-2H,(H3,6,7,8,9,10) GFFGJBXGBJISGV-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Imidazopyrimidines (CHEMONTID:0001797) Purines and purine derivatives (CHEMONTID:0000245) 6-aminopurines (CHEMONTID:0002987) NA (NA) +0408_00007 C4H4N2O2 0.637566667 C1=CNC(=O)NC1=O InChI=1S/C4H4N2O2/c7-3-1-2-5-4(8)6-3/h1-2H,(H2,5,6,7,8) ISAKRJDGNUQOIC-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Diazines (CHEMONTID:0001346) Pyrimidines and pyrimidine derivatives (CHEMONTID:0000075) Pyrimidones (CHEMONTID:0000291) NA (NA) +0408_00008 C5H4N4O3 0.6432 C12=C(NC(=O)N1)NC(=O)NC2=O InChI=1S/C5H4N4O3/c10-3-1-2(7-4(11)6-1)8-5(12)9-3/h(H4,6,7,8,9,10,11,12) LEHOTFFKMJEONL-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Imidazopyrimidines (CHEMONTID:0001797) Purines and purine derivatives (CHEMONTID:0000245) Xanthines (CHEMONTID:0000247) NA (NA) +0408_00009 C5H11NO2S 0.6432 CSCCC(C(=O)O)N InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8) FFEARJCKVFRZRR-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0408_00010 C5H7NO3 0.687466667 C1CC(=O)NC1C(=O)O InChI=1S/C5H7NO3/c7-4-2-1-3(6-4)5(8)9/h3H,1-2H2,(H,6,7)(H,8,9) ODHCTXKNWHHXJC-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0408_00011 C9H11NO3 0.7 C1=CC(=CC=C1CC(C(=O)O)N)O InChI=1S/C9H11NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13) OUYCCCASQSFEME-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0408_00012 C10H13N5O4 0.7 C1=NC(=C2C(=N1)N(C=N2)C3C(C(C(O3)CO)O)O)N InChI=1S/C10H13N5O4/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(18)6(17)4(1-16)19-10/h2-4,6-7,10,16-18H,1H2,(H2,11,12,13) OIRDTQYFTABQOQ-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Nucleosides, nucleotides, and analogues (CHEMONTID:0000289) Purine nucleosides (CHEMONTID:0000479) NA (NA) NA (NA) NA (NA) +0408_00013 C9H12N2O6 0.704316667 C1=CN(C(=O)NC1=O)C2C(C(C(O2)CO)O)O InChI=1S/C9H12N2O6/c12-3-4-6(14)7(15)8(17-4)11-2-1-5(13)10-9(11)16/h1-2,4,6-8,12,14-15H,3H2,(H,10,13,16) DRTQHJPVMGBUCF-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Nucleosides, nucleotides, and analogues (CHEMONTID:0000289) Pyrimidine nucleosides (CHEMONTID:0000480) NA (NA) NA (NA) NA (NA) +0408_00014 C9H11NO3 0.71555 C1=CC(=CC=C1CC(C(=O)O)N)O InChI=1S/C9H11NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13) OUYCCCASQSFEME-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0408_00015 C4H6O4 0.733066667 CC(C(=O)O)C(=O)O InChI=1S/C4H6O4/c1-2(3(5)6)4(7)8/h2H,1H3,(H,5,6)(H,7,8) ZIYVHBGGAOATLY-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Dicarboxylic acids and derivatives (CHEMONTID:0000346) NA (NA) NA (NA) +0408_00016 C10H13N5O4 0.755466667 C1=NC(=C2C(=N1)N(C=N2)C3C(C(C(O3)CO)O)O)N InChI=1S/C10H13N5O4/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(18)6(17)4(1-16)19-10/h2-4,6-7,10,16-18H,1H2,(H2,11,12,13) OIRDTQYFTABQOQ-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Nucleosides, nucleotides, and analogues (CHEMONTID:0000289) Purine nucleosides (CHEMONTID:0000479) NA (NA) NA (NA) NA (NA) +0408_00017 C6H13NO2 0.794616667 CC(C)CC(C(=O)O)N InChI=1S/C6H13NO2/c1-4(2)3-5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9) ROHFNLRQFUQHCH-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0408_00018 C6H13NO2 0.794616667 CCC(C)C(C(=O)O)N InChI=1S/C6H13NO2/c1-3-4(2)5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9) AGPKZVBTJJNPAG-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0408_00019 C10H13N5O3 0.8 C1C(C(OC1N2C=NC3=C(N=CN=C32)N)CO)O InChI=1S/C10H13N5O3/c11-9-8-10(13-3-12-9)15(4-14-8)7-1-5(17)6(2-16)18-7/h3-7,16-17H,1-2H2,(H2,11,12,13) OLXZPDWKRNYJJZ-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Nucleosides, nucleotides, and analogues (CHEMONTID:0000289) Purine nucleosides (CHEMONTID:0000479) Purine 2'-deoxyribonucleosides (CHEMONTID:0002177) NA (NA) NA (NA) +0408_00020 C10H12N4O5 0.8391 C1=NC2=C(C(=O)N1)N=CN2C3C(C(C(O3)CO)O)O InChI=1S/C10H12N4O5/c15-1-4-6(16)7(17)10(19-4)14-3-13-5-8(14)11-2-12-9(5)18/h2-4,6-7,10,15-17H,1H2,(H,11,12,18) UGQMRVRMYYASKQ-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Nucleosides, nucleotides, and analogues (CHEMONTID:0000289) Purine nucleosides (CHEMONTID:0000479) NA (NA) NA (NA) NA (NA) removed another duplicate entry +0408_00021 C9H12N2O6 1 C1=CN(C(=O)NC1=O)C2C(C(C(O2)CO)O)O InChI=1S/C9H12N2O6/c12-3-4-6(14)7(15)8(17-4)11-2-1-5(13)10-9(11)16/h1-2,4,6-8,12,14-15H,3H2,(H,10,13,16) DRTQHJPVMGBUCF-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Nucleosides, nucleotides, and analogues (CHEMONTID:0000289) Pyrimidine nucleosides (CHEMONTID:0000480) NA (NA) NA (NA) NA (NA) +0408_00022 C11H15N5O4 1.1 COC1C(C(OC1N2C=NC3=C(N=CN=C32)N)CO)O InChI=1S/C11H15N5O4/c1-19-8-7(18)5(2-17)20-11(8)16-4-15-6-9(12)13-3-14-10(6)16/h3-5,7-8,11,17-18H,2H2,1H3,(H2,12,13,14) FPUGCISOLXNPPC-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Nucleosides, nucleotides, and analogues (CHEMONTID:0000289) Purine nucleosides (CHEMONTID:0000479) NA (NA) NA (NA) NA (NA) +0408_00023 C10H13N5O5 1.1 C1=NC2=C(N1C3C(C(C(O3)CO)O)O)N=C(NC2=O)N InChI=1S/C10H13N5O5/c11-10-13-7-4(8(19)14-10)12-2-15(7)9-6(18)5(17)3(1-16)20-9/h2-3,5-6,9,16-18H,1H2,(H3,11,13,14,19) NYHBQMYGNKIUIF-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Nucleosides, nucleotides, and analogues (CHEMONTID:0000289) Purine nucleosides (CHEMONTID:0000479) NA (NA) NA (NA) NA (NA) +0408_00024 C5H8O4 1.142266667 C(CC(=O)O)CC(=O)O InChI=1S/C5H8O4/c6-4(7)2-1-3-5(8)9/h1-3H2,(H,6,7)(H,8,9) JFCQEDHGNNZCLN-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Dicarboxylic acids and derivatives (CHEMONTID:0000346) NA (NA) NA (NA) +0408_00025 C9H11NO2 1.3 C1=CC=C(C=C1)CC(C(=O)O)N InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12) COLNVLDHVKWLRT-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0408_00026 C9H11NO2 1.311366667 C1=CC=C(C=C1)CC(C(=O)O)N InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12) COLNVLDHVKWLRT-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0408_00027 C10H14N2O5 1.6 CC1=CN(C(=O)NC1=O)C2CC(C(O2)CO)O InChI=1S/C10H14N2O5/c1-5-3-12(10(16)11-9(5)15)8-2-6(14)7(4-13)17-8/h3,6-8,13-14H,2,4H2,1H3,(H,11,15,16) IQFYYKKMVGJFEH-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Nucleosides, nucleotides, and analogues (CHEMONTID:0000289) Pyrimidine nucleosides (CHEMONTID:0000480) Pyrimidine 2'-deoxyribonucleosides (CHEMONTID:0002180) NA (NA) NA (NA) +0408_00028 C11H14N2O3 1.7 C1=CC=C(C=C1)CC(C(=O)NCC(=O)O)N InChI=1S/C11H14N2O3/c12-9(11(16)13-7-10(14)15)6-8-4-2-1-3-5-8/h1-5,9H,6-7,12H2,(H,13,16)(H,14,15) GLUBLISJVJFHQS-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Peptides (CHEMONTID:0000348) Dipeptides (CHEMONTID:0004830) +0408_00029 C9H10N2 1.8 C1=CC=C2C(=C1)C(=CN2)CN InChI=1S/C9H10N2/c10-5-7-6-11-9-4-2-1-3-8(7)9/h1-4,6,11H,5,10H2 JXYGLMATGAAIBU-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Indoles and derivatives (CHEMONTID:0000211) Indoles (CHEMONTID:0002497) 3-alkylindoles (CHEMONTID:0004196) NA (NA) +0408_00030 C7H7NO2 1.945866667 C1=CC(=CC=C1C(=O)O)N InChI=1S/C7H7NO2/c8-6-3-1-5(2-4-6)7(9)10/h1-4H,8H2,(H,9,10) ALYNCZNDIQEVRV-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Benzoic acids and derivatives (CHEMONTID:0000176) Aminobenzoic acids and derivatives (CHEMONTID:0000281) Aminobenzoic acids (CHEMONTID:0002948) +0408_00031 C11H14N2O3 2.3 C1=CC=C(C=C1)CC(C(=O)O)NC(=O)CN InChI=1S/C11H14N2O3/c12-7-10(14)13-9(11(15)16)6-8-4-2-1-3-5-8/h1-5,9H,6-7,12H2,(H,13,14)(H,15,16) JBCLFWXMTIKCCB-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Peptides (CHEMONTID:0000348) Dipeptides (CHEMONTID:0004830) +0408_00032 C6H10O4 2.327 C(CCC(=O)O)CC(=O)O InChI=1S/C6H10O4/c7-5(8)3-1-2-4-6(9)10/h1-4H2,(H,7,8)(H,9,10) WNLRTRBMVRJNCN-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Fatty Acyls (CHEMONTID:0003909) Fatty acids and conjugates (CHEMONTID:0000262) Medium-chain fatty acids (CHEMONTID:0003086) NA (NA) +0408_00033 C11H12N2O2 2.4 C1=CC=C2C(=C1)C(=CN2)CC(C(=O)O)N InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15) QIVBCDIJIAJPQS-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Indoles and derivatives (CHEMONTID:0000211) Indolyl carboxylic acids and derivatives (CHEMONTID:0001290) NA (NA) NA (NA) +0408_00034 C11H12N2O2 2.529816667 C1=CC=C2C(=C1)C(=CN2)CC(C(=O)O)N InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15) QIVBCDIJIAJPQS-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Indoles and derivatives (CHEMONTID:0000211) Indolyl carboxylic acids and derivatives (CHEMONTID:0001290) NA (NA) NA (NA) +0408_00035 C11H20N2O3 2.62 CC(C)CC(C(=O)N1CCCC1C(=O)O)N InChI=1S/C11H20N2O3/c1-7(2)6-8(12)10(14)13-5-3-4-9(13)11(15)16/h7-9H,3-6,12H2,1-2H3,(H,15,16) VTJUNIYRYIAIHF-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Peptides (CHEMONTID:0000348) Dipeptides (CHEMONTID:0004830) +0408_00036 C11H22N2O3 2.7 CC(C)CC(C(=O)O)NC(=O)C(C(C)C)N InChI=1S/C11H22N2O3/c1-6(2)5-8(11(15)16)13-10(14)9(12)7(3)4/h6-9H,5,12H2,1-4H3,(H,13,14)(H,15,16) XCTHZFGSVQBHBW-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Peptides (CHEMONTID:0000348) Dipeptides (CHEMONTID:0004830) +0408_00037 C15H22N2O4 2.8 CC(C)CC(C(=O)NC(CC1=CC=C(C=C1)O)C(=O)O)N InChI=1S/C15H22N2O4/c1-9(2)7-12(16)14(19)17-13(15(20)21)8-10-3-5-11(18)6-4-10/h3-6,9,12-13,18H,7-8,16H2,1-2H3,(H,17,19)(H,20,21) LHSGPCFBGJHPCY-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Peptides (CHEMONTID:0000348) Dipeptides (CHEMONTID:0004830) +0408_00038 C15H16O9 2.9 C1=CC(=O)OC2=CC(=C(C=C21)OC3C(C(C(C(O3)CO)O)O)O)O InChI=1S/C15H16O9/c16-5-10-12(19)13(20)14(21)15(24-10)23-9-3-6-1-2-11(18)22-8(6)4-7(9)17/h1-4,10,12-17,19-21H,5H2 XHCADAYNFIFUHF-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Coumarins and derivatives (CHEMONTID:0000145) Coumarin glycosides (CHEMONTID:0001743) NA (NA) NA (NA) +0408_00039 C15H22N2O4 2.9 CCC(C)C(C(=O)O)NC(=O)C(CC1=CC=C(C=C1)O)N InChI=1S/C15H22N2O4/c1-3-9(2)13(15(20)21)17-14(19)12(16)8-10-4-6-11(18)7-5-10/h4-7,9,12-13,18H,3,8,16H2,1-2H3,(H,17,19)(H,20,21) QJKMCQRFHJRIPU-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Peptides (CHEMONTID:0000348) Dipeptides (CHEMONTID:0004830) +0408_00040 C14H20N2O3 3 CC(C)C(C(=O)O)NC(=O)C(CC1=CC=CC=C1)N InChI=1S/C14H20N2O3/c1-9(2)12(14(18)19)16-13(17)11(15)8-10-6-4-3-5-7-10/h3-7,9,11-12H,8,15H2,1-2H3,(H,16,17)(H,18,19) IEHDJWSAXBGJIP-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Peptides (CHEMONTID:0000348) Dipeptides (CHEMONTID:0004830) +0408_00041 C16H22O8 3 COC1=C(C=CC(=C1)C=CCO)OC2C(C(C(C(O2)CO)O)O)O InChI=1S/C16H22O8/c1-22-11-7-9(3-2-6-17)4-5-10(11)23-16-15(21)14(20)13(19)12(8-18)24-16/h2-5,7,12-21H,6,8H2,1H3 SFLMUHDGSQZDOW-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbohydrates and carbohydrate conjugates (CHEMONTID:0000011) Glycosyl compounds (CHEMONTID:0002105) Phenolic glycosides (CHEMONTID:0004165) +0408_00042 C12H24N2O3 3.1 CCC(C)C(C(=O)NC(C(C)CC)C(=O)O)N InChI=1S/C12H24N2O3/c1-5-7(3)9(13)11(15)14-10(12(16)17)8(4)6-2/h7-10H,5-6,13H2,1-4H3,(H,14,15)(H,16,17) BCVIOZZGJNOEQS-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Peptides (CHEMONTID:0000348) Dipeptides (CHEMONTID:0004830) +0408_00043 C12H12N2O2 3.1 C1C(NCC2=C1C3=CC=CC=C3N2)C(=O)O InChI=1S/C12H12N2O2/c15-12(16)10-5-8-7-3-1-2-4-9(7)14-11(8)6-13-10/h1-4,10,13-14H,5-6H2,(H,15,16) FSNCEEGOMTYXKY-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Indoles and derivatives (CHEMONTID:0000211) Pyridoindoles (CHEMONTID:0001213) Beta carbolines (CHEMONTID:0001914) NA (NA) +0408_00044 C15H22N2O4 3.2 CC(C)CC(C(=O)O)NC(=O)C(CC1=CC=C(C=C1)O)N InChI=1S/C15H22N2O4/c1-9(2)7-13(15(20)21)17-14(19)12(16)8-10-3-5-11(18)6-4-10/h3-6,9,12-13,18H,7-8,16H2,1-2H3,(H,17,19)(H,20,21) AUEJLPRZGVVDNU-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Peptides (CHEMONTID:0000348) Dipeptides (CHEMONTID:0004830) +0408_00045 C17H24O9 3.2 COC1=CC(=CC(=C1OC2C(C(C(C(O2)CO)O)O)O)OC)C=CCO InChI=1S/C17H24O9/c1-23-10-6-9(4-3-5-18)7-11(24-2)16(10)26-17-15(22)14(21)13(20)12(8-19)25-17/h3-4,6-7,12-15,17-22H,5,8H2,1-2H3 QJVXKWHHAMZTBY-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbohydrates and carbohydrate conjugates (CHEMONTID:0000011) Glycosyl compounds (CHEMONTID:0002105) Phenolic glycosides (CHEMONTID:0004165) +0408_00046 C10H12N2O 3.2 COC1=CC=CC2=C1C(=CN2)CN InChI=1S/C10H12N2O/c1-13-9-4-2-3-8-10(9)7(5-11)6-12-8/h2-4,6,12H,5,11H2,1H3 YKDYCKHEKOEVJM-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Indoles and derivatives (CHEMONTID:0000211) Indoles (CHEMONTID:0002497) 3-alkylindoles (CHEMONTID:0004196) NA (NA) +0408_00047 C14H20N2O3 3.3 CC(C)C(C(=O)NC(CC1=CC=CC=C1)C(=O)O)N InChI=1S/C14H20N2O3/c1-9(2)12(15)13(17)16-11(14(18)19)8-10-6-4-3-5-7-10/h3-7,9,11-12H,8,15H2,1-2H3,(H,16,17)(H,18,19) GJNDXQBALKCYSZ-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Peptides (CHEMONTID:0000348) Dipeptides (CHEMONTID:0004830) +0408_00048 C12H24N2O3 3.3 CCC(C)C(C(=O)O)NC(=O)C(CC(C)C)N InChI=1S/C12H24N2O3/c1-5-8(4)10(12(16)17)14-11(15)9(13)6-7(2)3/h7-10H,5-6,13H2,1-4H3,(H,14,15)(H,16,17) AZLASBBHHSLQDB-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Peptides (CHEMONTID:0000348) Dipeptides (CHEMONTID:0004830) +0408_00049 C16H18O9 3.3 COC1=C(C=C2C(=C1)C=CC(=O)O2)OC3C(C(C(C(O3)CO)O)O)O InChI=1S/C16H18O9/c1-22-9-4-7-2-3-12(18)23-8(7)5-10(9)24-16-15(21)14(20)13(19)11(6-17)25-16/h2-5,11,13-17,19-21H,6H2,1H3 SGTCGCCQZOUMJJ-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Coumarins and derivatives (CHEMONTID:0000145) Coumarin glycosides (CHEMONTID:0001743) NA (NA) NA (NA) +0408_00050 C9H9NO3 3.38825 C1=CC=C(C=C1)C(=O)NCC(=O)O InChI=1S/C9H9NO3/c11-8(12)6-10-9(13)7-4-2-1-3-5-7/h1-5H,6H2,(H,10,13)(H,11,12) QIAFMBKCNZACKA-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Benzoic acids and derivatives (CHEMONTID:0000176) Benzamides (CHEMONTID:0000178) Hippuric acids and derivatives (CHEMONTID:0000179) +0408_00051 C9H6O4 3.4 C1=CC(=O)OC2=CC(=C(C=C21)O)O InChI=1S/C9H6O4/c10-6-3-5-1-2-9(12)13-8(5)4-7(6)11/h1-4,10-11H ILEDWLMCKZNDJK-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Coumarins and derivatives (CHEMONTID:0000145) Hydroxycoumarins (CHEMONTID:0002908) 6,7-dihydroxycoumarins (CHEMONTID:0002643) NA (NA) +0408_00052 C12H24N2O3 3.4 CCC(C)C(C(=O)NC(CC(C)C)C(=O)O)N InChI=1S/C12H24N2O3/c1-5-8(4)10(13)11(15)14-9(12(16)17)6-7(2)3/h7-10H,5-6,13H2,1-4H3,(H,14,15)(H,16,17) JWBXCSQZLLIOCI-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Peptides (CHEMONTID:0000348) Dipeptides (CHEMONTID:0004830) +0408_00053 C8H10N4O2 3.4563 CN1C=NC2=C1C(=O)N(C(=O)N2C)C InChI=1S/C8H10N4O2/c1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2/h4H,1-3H3 RYYVLZVUVIJVGH-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Imidazopyrimidines (CHEMONTID:0001797) Purines and purine derivatives (CHEMONTID:0000245) Xanthines (CHEMONTID:0000247) NA (NA) +0408_00054 C7H12O4 3.472433333 C(CCC(=O)O)CCC(=O)O InChI=1S/C7H12O4/c8-6(9)4-2-1-3-5-7(10)11/h1-5H2,(H,8,9)(H,10,11) WLJVNTCWHIRURA-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Fatty Acyls (CHEMONTID:0003909) Fatty acids and conjugates (CHEMONTID:0000262) Medium-chain fatty acids (CHEMONTID:0003086) NA (NA) +0408_00055 C9H8O4 3.493666667 C1=CC(=C(C=C1C=CC(=O)O)O)O InChI=1S/C9H8O4/c10-7-3-1-6(5-8(7)11)2-4-9(12)13/h1-5,10-11H,(H,12,13) QAIPRVGONGVQAS-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Cinnamic acids and derivatives (CHEMONTID:0000476) Hydroxycinnamic acids and derivatives (CHEMONTID:0001391) Hydroxycinnamic acids (CHEMONTID:0002503) NA (NA) +0408_00056 C8H8O2 3.595966667 C1=CC=C(C=C1)CC(=O)O InChI=1S/C8H8O2/c9-8(10)6-7-4-2-1-3-5-7/h1-5H,6H2,(H,9,10) WLJVXDMOQOGPHL-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) NA (NA) NA (NA) NA (NA) +0408_00057 C12H24N2O3 3.6 CC(C)CC(C(=O)NC(CC(C)C)C(=O)O)N InChI=1S/C12H24N2O3/c1-7(2)5-9(13)11(15)14-10(12(16)17)6-8(3)4/h7-10H,5-6,13H2,1-4H3,(H,14,15)(H,16,17) LCPYQJIKPJDLLB-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Peptides (CHEMONTID:0000348) NA (NA) +0408_00058 C10H12N2O 3.7 CON1C=C(C2=CC=CC=C21)CN InChI=1S/C10H12N2O/c1-13-12-7-8(6-11)9-4-2-3-5-10(9)12/h2-5,7H,6,11H2,1H3 GAHLHXRCZDVQSW-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Indoles and derivatives (CHEMONTID:0000211) Indoles (CHEMONTID:0002497) 3-alkylindoles (CHEMONTID:0004196) NA (NA) +0408_00059 C15H22N2O3 3.8 CCC(C)C(C(=O)O)NC(=O)C(CC1=CC=CC=C1)N InChI=1S/C15H22N2O3/c1-3-10(2)13(15(19)20)17-14(18)12(16)9-11-7-5-4-6-8-11/h4-8,10,12-13H,3,9,16H2,1-2H3,(H,17,18)(H,19,20) JWBLQDDHSDGEGR-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Peptides (CHEMONTID:0000348) Dipeptides (CHEMONTID:0004830) +0408_00060 C15H22N2O3 3.9 CCC(C)C(C(=O)NC(CC1=CC=CC=C1)C(=O)O)N InChI=1S/C15H22N2O3/c1-3-10(2)13(16)14(18)17-12(15(19)20)9-11-7-5-4-6-8-11/h4-8,10,12-13H,3,9,16H2,1-2H3,(H,17,18)(H,19,20) WMDZARSFSMZOQO-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Peptides (CHEMONTID:0000348) Dipeptides (CHEMONTID:0004830) +0408_00061 C17H20N4O6 3.922316667 CC1=CC2=C(C=C1C)N(C3=NC(=O)NC(=O)C3=N2)CC(C(C(CO)O)O)O InChI=1S/C17H20N4O6/c1-7-3-9-10(4-8(7)2)21(5-11(23)14(25)12(24)6-22)15-13(18-9)16(26)20-17(27)19-15/h3-4,11-12,14,22-25H,5-6H2,1-2H3,(H,20,26,27) AUNGANRZJHBGPY-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Pteridines and derivatives (CHEMONTID:0000109) Alloxazines and isoalloxazines (CHEMONTID:0000384) Flavins (CHEMONTID:0001249) NA (NA) removed another duplicate entry +0408_00062 C15H22N2O3 4.1 CC(C)CC(C(=O)O)NC(=O)C(CC1=CC=CC=C1)N InChI=1S/C15H22N2O3/c1-10(2)8-13(15(19)20)17-14(18)12(16)9-11-6-4-3-5-7-11/h3-7,10,12-13H,8-9,16H2,1-2H3,(H,17,18)(H,19,20) RFCVXVPWSPOMFJ-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Peptides (CHEMONTID:0000348) Dipeptides (CHEMONTID:0004830) +0408_00063 C15H22N2O3 4.2 CC(C)CC(C(=O)NC(CC1=CC=CC=C1)C(=O)O)N InChI=1S/C15H22N2O3/c1-10(2)8-12(16)14(18)17-13(15(19)20)9-11-6-4-3-5-7-11/h3-7,10,12-13H,8-9,16H2,1-2H3,(H,17,18)(H,19,20) KFKWRHQBZQICHA-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Peptides (CHEMONTID:0000348) Dipeptides (CHEMONTID:0004830) +0408_00064 C9H10O3 4.370816667 C1=CC=C(C=C1)CC(C(=O)O)O InChI=1S/C9H10O3/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8,10H,6H2,(H,11,12) VOXXWSYKYCBWHO-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Phenylpropanoic acids (CHEMONTID:0002551) NA (NA) NA (NA) NA (NA) +0408_00065 C10H8O4 4.5 COC1=C(C=C2C(=C1)C=CC(=O)O2)O InChI=1S/C10H8O4/c1-13-9-4-6-2-3-10(12)14-8(6)5-7(9)11/h2-5,11H,1H3 RODXRVNMMDRFIK-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Coumarins and derivatives (CHEMONTID:0000145) Hydroxycoumarins (CHEMONTID:0002908) 7-hydroxycoumarins (CHEMONTID:0002909) NA (NA) +0408_00066 C10H21NO2S 4.6 CSCCCCCCCC(C(=O)O)N InChI=1S/C10H21NO2S/c1-14-8-6-4-2-3-5-7-9(11)10(12)13/h9H,2-8,11H2,1H3,(H,12,13) GYYOKOIBHIWNHE-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0408_00067 C9H7NO2 4.7 C1=CC=C2C(=C1)C(=CN2)C(=O)O InChI=1S/C9H7NO2/c11-9(12)7-5-10-8-4-2-1-3-6(7)8/h1-5,10H,(H,11,12) KMAKOBLIOCQGJP-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Indoles and derivatives (CHEMONTID:0000211) Indolecarboxylic acids and derivatives (CHEMONTID:0002013) NA (NA) NA (NA) +0408_00068 C9H7NO 4.8 C1=CC=C2C(=C1)C(=CN2)C=O InChI=1S/C9H7NO/c11-6-7-5-10-9-4-2-1-3-8(7)9/h1-6,10H OLNJUISKUQQNIM-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Indoles and derivatives (CHEMONTID:0000211) Indoles (CHEMONTID:0002497) NA (NA) NA (NA) +0408_00069 C9H7NO2 5.1 C1=CC2=C(C(=C1)O)C(=CN2)C=O InChI=1S/C9H7NO2/c11-5-6-4-10-7-2-1-3-8(12)9(6)7/h1-5,10,12H QLBZIZLLMNWTHG-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Indoles and derivatives (CHEMONTID:0000211) Hydroxyindoles (CHEMONTID:0004162) NA (NA) NA (NA) +0408_00070 C9H16O4 5.3534 C(CCCC(=O)O)CCCC(=O)O InChI=1S/C9H16O4/c10-8(11)6-4-2-1-3-5-7-9(12)13/h1-7H2,(H,10,11)(H,12,13) BDJRBEYXGGNYIS-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Fatty Acyls (CHEMONTID:0003909) Fatty acids and conjugates (CHEMONTID:0000262) Medium-chain fatty acids (CHEMONTID:0003086) NA (NA) +0408_00071 C11H23NO2S 5.4 CSCCCCCCCCC(C(=O)O)N InChI=1S/C11H23NO2S/c1-15-9-7-5-3-2-4-6-8-10(12)11(13)14/h10H,2-9,12H2,1H3,(H,13,14) XVGBKWQWYRNGDG-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives 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InChI=1S/C14H20N2O3/c1-9(2)12(15)13(17)16-11(14(18)19)8-10-6-4-3-5-7-10/h3-7,9,11-12H,8,15H2,1-2H3,(H,16,17)(H,18,19) GJNDXQBALKCYSZ-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Peptides (CHEMONTID:0000348) Dipeptides (CHEMONTID:0004830) +0408_00048 C12H24N2O3 3.3 CCC(C)C(C(=O)O)NC(=O)C(CC(C)C)N InChI=1S/C12H24N2O3/c1-5-8(4)10(12(16)17)14-11(15)9(13)6-7(2)3/h7-10H,5-6,13H2,1-4H3,(H,14,15)(H,16,17) AZLASBBHHSLQDB-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Peptides (CHEMONTID:0000348) Dipeptides (CHEMONTID:0004830) +0408_00049 C16H18O9 3.3 COC1=C(C=C2C(=C1)C=CC(=O)O2)OC3C(C(C(C(O3)CO)O)O)O InChI=1S/C16H18O9/c1-22-9-4-7-2-3-12(18)23-8(7)5-10(9)24-16-15(21)14(20)13(19)11(6-17)25-16/h2-5,11,13-17,19-21H,6H2,1H3 SGTCGCCQZOUMJJ-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Coumarins and derivatives (CHEMONTID:0000145) Coumarin glycosides (CHEMONTID:0001743) NA (NA) NA (NA) +0408_00050 C9H9NO3 3.38825 C1=CC=C(C=C1)C(=O)NCC(=O)O InChI=1S/C9H9NO3/c11-8(12)6-10-9(13)7-4-2-1-3-5-7/h1-5H,6H2,(H,10,13)(H,11,12) QIAFMBKCNZACKA-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Benzoic acids and derivatives (CHEMONTID:0000176) Benzamides (CHEMONTID:0000178) Hippuric acids and derivatives (CHEMONTID:0000179) +0408_00051 C9H6O4 3.4 C1=CC(=O)OC2=CC(=C(C=C21)O)O InChI=1S/C9H6O4/c10-6-3-5-1-2-9(12)13-8(5)4-7(6)11/h1-4,10-11H ILEDWLMCKZNDJK-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Coumarins and derivatives (CHEMONTID:0000145) Hydroxycoumarins (CHEMONTID:0002908) 6,7-dihydroxycoumarins (CHEMONTID:0002643) NA (NA) +0408_00052 C12H24N2O3 3.4 CCC(C)C(C(=O)NC(CC(C)C)C(=O)O)N InChI=1S/C12H24N2O3/c1-5-8(4)10(13)11(15)14-9(12(16)17)6-7(2)3/h7-10H,5-6,13H2,1-4H3,(H,14,15)(H,16,17) JWBXCSQZLLIOCI-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Peptides (CHEMONTID:0000348) Dipeptides (CHEMONTID:0004830) +0408_00053 C8H10N4O2 3.4563 CN1C=NC2=C1C(=O)N(C(=O)N2C)C InChI=1S/C8H10N4O2/c1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2/h4H,1-3H3 RYYVLZVUVIJVGH-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Imidazopyrimidines (CHEMONTID:0001797) Purines and purine derivatives (CHEMONTID:0000245) Xanthines (CHEMONTID:0000247) NA (NA) +0408_00054 C7H12O4 3.472433333 C(CCC(=O)O)CCC(=O)O InChI=1S/C7H12O4/c8-6(9)4-2-1-3-5-7(10)11/h1-5H2,(H,8,9)(H,10,11) WLJVNTCWHIRURA-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Fatty Acyls (CHEMONTID:0003909) Fatty acids and conjugates (CHEMONTID:0000262) Medium-chain fatty acids (CHEMONTID:0003086) NA (NA) +0408_00055 C9H8O4 3.493666667 C1=CC(=C(C=C1/C=C/C(=O)O)O)O InChI=1S/C9H8O4/c10-7-3-1-6(5-8(7)11)2-4-9(12)13/h1-5,10-11H,(H,12,13)/b4-2+ QAIPRVGONGVQAS-DUXPYHPUSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Cinnamic acids and derivatives (CHEMONTID:0000476) Hydroxycinnamic acids and derivatives (CHEMONTID:0001391) Hydroxycinnamic acids (CHEMONTID:0002503) NA (NA) +0408_00056 C8H8O2 3.595966667 C1=CC=C(C=C1)CC(=O)O InChI=1S/C8H8O2/c9-8(10)6-7-4-2-1-3-5-7/h1-5H,6H2,(H,9,10) WLJVXDMOQOGPHL-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) NA (NA) NA (NA) NA (NA) +0408_00057 C12H24N2O3 3.6 CC(C)CC(C(=O)NC(CC(C)C)C(=O)O)N InChI=1S/C12H24N2O3/c1-7(2)5-9(13)11(15)14-10(12(16)17)6-8(3)4/h7-10H,5-6,13H2,1-4H3,(H,14,15)(H,16,17) LCPYQJIKPJDLLB-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Peptides (CHEMONTID:0000348) NA (NA) +0408_00058 C10H12N2O 3.7 CON1C=C(C2=CC=CC=C21)CN InChI=1S/C10H12N2O/c1-13-12-7-8(6-11)9-4-2-3-5-10(9)12/h2-5,7H,6,11H2,1H3 GAHLHXRCZDVQSW-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Indoles and derivatives (CHEMONTID:0000211) Indoles (CHEMONTID:0002497) 3-alkylindoles (CHEMONTID:0004196) NA (NA) +0408_00059 C15H22N2O3 3.8 CCC(C)C(C(=O)O)NC(=O)C(CC1=CC=CC=C1)N InChI=1S/C15H22N2O3/c1-3-10(2)13(15(19)20)17-14(18)12(16)9-11-7-5-4-6-8-11/h4-8,10,12-13H,3,9,16H2,1-2H3,(H,17,18)(H,19,20) JWBLQDDHSDGEGR-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Peptides (CHEMONTID:0000348) Dipeptides (CHEMONTID:0004830) +0408_00060 C15H22N2O3 3.9 CCC(C)C(C(=O)NC(CC1=CC=CC=C1)C(=O)O)N InChI=1S/C15H22N2O3/c1-3-10(2)13(16)14(18)17-12(15(19)20)9-11-7-5-4-6-8-11/h4-8,10,12-13H,3,9,16H2,1-2H3,(H,17,18)(H,19,20) WMDZARSFSMZOQO-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Peptides (CHEMONTID:0000348) Dipeptides (CHEMONTID:0004830) +0408_00061 C17H20N4O6 3.922316667 CC1=CC2=C(C=C1C)N(C3=NC(=O)NC(=O)C3=N2)CC(C(C(CO)O)O)O InChI=1S/C17H20N4O6/c1-7-3-9-10(4-8(7)2)21(5-11(23)14(25)12(24)6-22)15-13(18-9)16(26)20-17(27)19-15/h3-4,11-12,14,22-25H,5-6H2,1-2H3,(H,20,26,27) AUNGANRZJHBGPY-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Pteridines and derivatives (CHEMONTID:0000109) Alloxazines and isoalloxazines (CHEMONTID:0000384) Flavins (CHEMONTID:0001249) NA (NA) removed another duplicate entry +0408_00062 C15H22N2O3 4.1 CC(C)CC(C(=O)O)NC(=O)C(CC1=CC=CC=C1)N InChI=1S/C15H22N2O3/c1-10(2)8-13(15(19)20)17-14(18)12(16)9-11-6-4-3-5-7-11/h3-7,10,12-13H,8-9,16H2,1-2H3,(H,17,18)(H,19,20) RFCVXVPWSPOMFJ-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Peptides (CHEMONTID:0000348) Dipeptides (CHEMONTID:0004830) +0408_00063 C15H22N2O3 4.2 CC(C)CC(C(=O)NC(CC1=CC=CC=C1)C(=O)O)N InChI=1S/C15H22N2O3/c1-10(2)8-12(16)14(18)17-13(15(19)20)9-11-6-4-3-5-7-11/h3-7,10,12-13H,8-9,16H2,1-2H3,(H,17,18)(H,19,20) KFKWRHQBZQICHA-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Peptides (CHEMONTID:0000348) Dipeptides (CHEMONTID:0004830) +0408_00064 C9H10O3 4.370816667 C1=CC=C(C=C1)C[C@H](C(=O)O)O InChI=1S/C9H10O3/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8,10H,6H2,(H,11,12)/t8-/m1/s1 VOXXWSYKYCBWHO-MRVPVSSYSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Phenylpropanoic acids (CHEMONTID:0002551) NA (NA) NA (NA) NA (NA) +0408_00065 C10H8O4 4.5 COC1=C(C=C2C(=C1)C=CC(=O)O2)O InChI=1S/C10H8O4/c1-13-9-4-6-2-3-10(12)14-8(6)5-7(9)11/h2-5,11H,1H3 RODXRVNMMDRFIK-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Coumarins and derivatives (CHEMONTID:0000145) Hydroxycoumarins (CHEMONTID:0002908) 7-hydroxycoumarins (CHEMONTID:0002909) NA (NA) +0408_00066 C10H21NO2S 4.6 CSCCCCCCCC(C(=O)O)N InChI=1S/C10H21NO2S/c1-14-8-6-4-2-3-5-7-9(11)10(12)13/h9H,2-8,11H2,1H3,(H,12,13) GYYOKOIBHIWNHE-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0408_00067 C9H7NO2 4.7 C1=CC=C2C(=C1)C(=CN2)C(=O)O InChI=1S/C9H7NO2/c11-9(12)7-5-10-8-4-2-1-3-6(7)8/h1-5,10H,(H,11,12) KMAKOBLIOCQGJP-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Indoles and derivatives (CHEMONTID:0000211) Indolecarboxylic acids and derivatives (CHEMONTID:0002013) NA (NA) NA (NA) +0408_00068 C9H7NO 4.8 C1=CC=C2C(=C1)C(=CN2)C=O InChI=1S/C9H7NO/c11-6-7-5-10-9-4-2-1-3-8(7)9/h1-6,10H OLNJUISKUQQNIM-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Indoles and derivatives (CHEMONTID:0000211) Indoles (CHEMONTID:0002497) NA (NA) NA (NA) +0408_00069 C9H7NO2 5.1 C1=CC2=C(C(=C1)O)C(=CN2)C=O InChI=1S/C9H7NO2/c11-5-6-4-10-7-2-1-3-8(12)9(6)7/h1-5,10,12H QLBZIZLLMNWTHG-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Indoles and derivatives (CHEMONTID:0000211) Hydroxyindoles (CHEMONTID:0004162) NA (NA) NA (NA) +0408_00070 C9H16O4 5.3534 C(CCCC(=O)O)CCCC(=O)O InChI=1S/C9H16O4/c10-8(11)6-4-2-1-3-5-7-9(12)13/h1-7H2,(H,10,11)(H,12,13) BDJRBEYXGGNYIS-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Fatty Acyls (CHEMONTID:0003909) Fatty acids and conjugates (CHEMONTID:0000262) Medium-chain fatty acids (CHEMONTID:0003086) NA (NA) +0408_00071 C11H23NO2S 5.4 CSCCCCCCCCC(C(=O)O)N InChI=1S/C11H23NO2S/c1-15-9-7-5-3-2-4-6-8-10(12)11(13)14/h10H,2-9,12H2,1H3,(H,13,14) XVGBKWQWYRNGDG-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0408_00072 C20H24O6 5.6 COC1=C(C=CC(=C1)CC2COC(C2CO)C3=CC(=C(C=C3)O)OC)O InChI=1S/C20H24O6/c1-24-18-8-12(3-5-16(18)22)7-14-11-26-20(15(14)10-21)13-4-6-17(23)19(9-13)25-2/h3-6,8-9,14-15,20-23H,7,10-11H2,1-2H3 MHXCIKYXNYCMHY-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lignans, neolignans and related compounds (CHEMONTID:0001392) Furanoid lignans (CHEMONTID:0003686) Tetrahydrofuran lignans (CHEMONTID:0001604) 7,9'-epoxylignans (CHEMONTID:0003422) NA (NA) +0408_00073 C21H30O5 6.5559 C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@H]2[C@H](C[C@]4([C@H]3CC[C@@]4(C(=O)CO)O)C)O InChI=1S/C21H30O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h9,14-16,18,22,24,26H,3-8,10-11H2,1-2H3/t14-,15-,16-,18+,19-,20-,21-/m0/s1 JYGXADMDTFJGBT-VWUMJDOOSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Steroids and steroid derivatives (CHEMONTID:0000258) Hydroxysteroids (CHEMONTID:0001295) 21-hydroxysteroids (CHEMONTID:0003095) NA (NA) +0408_00074 C21H28O5 6.606466667 C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@H]2C(=O)C[C@]4([C@H]3CC[C@@]4(C(=O)CO)O)C InChI=1S/C21H28O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h9,14-15,18,22,26H,3-8,10-11H2,1-2H3/t14-,15-,18+,19-,20-,21-/m0/s1 MFYSYFVPBJMHGN-ZPOLXVRWSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Steroids and steroid derivatives (CHEMONTID:0000258) Hydroxysteroids (CHEMONTID:0001295) 21-hydroxysteroids (CHEMONTID:0003095) NA (NA) +0408_00075 C26H45NO7S 7.565633333 C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)O)C InChI=1S/C26H45NO7S/c1-15(4-7-23(31)27-10-11-35(32,33)34)18-5-6-19-24-20(14-22(30)26(18,19)3)25(2)9-8-17(28)12-16(25)13-21(24)29/h15-22,24,28-30H,4-14H2,1-3H3,(H,27,31)(H,32,33,34)/t15-,16+,17-,18-,19+,20+,21-,22+,24+,25+,26-/m1/s1 WBWWGRHZICKQGZ-HZAMXZRMSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Steroids and steroid derivatives (CHEMONTID:0000258) Bile acids, alcohols and derivatives (CHEMONTID:0001445) Hydroxy bile acids, alcohols and derivatives (CHEMONTID:0002194) Trihydroxy bile acids, alcohols and derivatives (CHEMONTID:0001104) +0408_00076 C26H43NO6 7.919366667 C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)O)C InChI=1S/C26H43NO6/c1-14(4-7-22(31)27-13-23(32)33)17-5-6-18-24-19(12-21(30)26(17,18)3)25(2)9-8-16(28)10-15(25)11-20(24)29/h14-21,24,28-30H,4-13H2,1-3H3,(H,27,31)(H,32,33)/t14-,15+,16-,17-,18+,19+,20-,21+,24+,25+,26-/m1/s1 RFDAIACWWDREDC-FRVQLJSFSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Steroids and steroid derivatives (CHEMONTID:0000258) Bile acids, alcohols and derivatives (CHEMONTID:0001445) Glycinated bile acids and derivatives (CHEMONTID:0001124) NA (NA) +0408_00077 C10H19NOS2 8.1 CS(=O)CCCCCCCCN=C=S InChI=1S/C10H19NOS2/c1-14(12)9-7-5-3-2-4-6-8-11-10-13/h2-9H2,1H3 BCRXKWOQVFKZAG-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organosulfur compounds (CHEMONTID:0000004) Sulfoxides (CHEMONTID:0000491) NA (NA) NA (NA) NA (NA) +0408_00078 C24H40O5 8.94125 C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)O)C InChI=1S/C24H40O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-20,22,25-27H,4-12H2,1-3H3,(H,28,29)/t13-,14+,15-,16-,17+,18+,19-,20+,22+,23+,24-/m1/s1 BHQCQFFYRZLCQQ-OELDTZBJSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Steroids and steroid derivatives (CHEMONTID:0000258) Bile acids, alcohols and derivatives (CHEMONTID:0001445) Hydroxy bile acids, alcohols and derivatives (CHEMONTID:0002194) Trihydroxy bile acids, alcohols and derivatives (CHEMONTID:0001104) +0408_00079 C24H40O4 10.4909 C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C InChI=1S/C24H40O4/c1-14(4-7-21(27)28)17-5-6-18-22-19(9-11-24(17,18)3)23(2)10-8-16(25)12-15(23)13-20(22)26/h14-20,22,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15+,16-,17-,18+,19+,20-,22+,23+,24-/m1/s1 RUDATBOHQWOJDD-BSWAIDMHSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Steroids and steroid derivatives (CHEMONTID:0000258) Bile acids, alcohols and derivatives (CHEMONTID:0001445) Hydroxy bile acids, alcohols and derivatives (CHEMONTID:0002194) Dihydroxy bile acids, alcohols and derivatives (CHEMONTID:0000516) +0408_00080 C24H40O4 10.7043 C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2CC[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C InChI=1S/C24H40O4/c1-14(4-9-22(27)28)18-7-8-19-17-6-5-15-12-16(25)10-11-23(15,2)20(17)13-21(26)24(18,19)3/h14-21,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15-,16-,17+,18-,19+,20+,21+,23+,24-/m1/s1 KXGVEGMKQFWNSR-LLQZFEROSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Steroids and steroid derivatives (CHEMONTID:0000258) Bile acids, alcohols and derivatives (CHEMONTID:0001445) Hydroxy bile acids, alcohols and derivatives (CHEMONTID:0002194) Dihydroxy bile acids, alcohols and derivatives (CHEMONTID:0000516) +0408_00081 C24H50NO7P 11.598 CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)O InChI=1S/C24H50NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24(27)30-21-23(26)22-32-33(28,29)31-20-19-25(2,3)4/h23,26H,5-22H2,1-4H3 ASWBNKHCZGQVJV-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Glycerophospholipids (CHEMONTID:0000256) Glycerophosphocholines (CHEMONTID:0002213) Lysophosphatidylcholines (CHEMONTID:0001413) 1-acyl-sn-glycero-3-phosphocholines (CHEMONTID:0001638) +0408_00082 C26H53NO7P 11.9967 CCCCCCCC/C=C\CCCCCCCC(=O)OCC(COP(=O)(O)OCC[N+](C)(C)C)O InChI=1S/C26H52NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-26(29)32-23-25(28)24-34-35(30,31)33-22-21-27(2,3)4/h12-13,25,28H,5-11,14-24H2,1-4H3/p+1/b13-12- YAMUFBLWGFFICM-SEYXRHQNSA-O Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Glycerophospholipids (CHEMONTID:0000256) Glycerophosphocholines (CHEMONTID:0002213) Lysophosphatidylcholines (CHEMONTID:0001413) 1-acyl-sn-glycero-3-phosphocholines (CHEMONTID:0001638) diff --git a/processed_data/0408/0408_validation_qspr_outliers.tsv b/processed_data/0408/0408_validation_qspr_outliers.tsv new file mode 100644 index 000000000..36eeec308 --- /dev/null +++ b/processed_data/0408/0408_validation_qspr_outliers.tsv @@ -0,0 +1,6 @@ +id error +0408_00005 1.4442234518397394 +0408_00029 1.4968496353571343 +0408_00071 1.4201801366043663 +0408_00077 2.000683043009838 +0408_00078 1.540316014590795 diff --git a/processed_data/0409/0409_descriptors_canonical_success.tsv b/processed_data/0409/0409_descriptors_canonical_success.tsv new file mode 100644 index 000000000..0dbccd1bb --- /dev/null +++ b/processed_data/0409/0409_descriptors_canonical_success.tsv @@ -0,0 +1,92 @@ +id Wlambda1.unity Wlambda2.unity Wlambda3.unity Wnu1.unity Wnu2.unity Wgamma1.unity Wgamma2.unity Wgamma3.unity Weta1.unity Weta2.unity Weta3.unity WT.unity WA.unity WV.unity WK.unity WG.unity WD.unity BCUTw.1l BCUTw.1h BCUTc.1l BCUTc.1h BCUTp.1l BCUTp.1h Fsp3 XLogP MW LipinskiFailures nRotB MLogP nAtomP nAtomLC nB nBase nAtom nAromBond naAromAtom ALogP ALogp2 AMR nAcid nSmallRings nAromRings nRingBlocks nAromBlocks nRings3 nRings4 nRings5 nRings6 nRings7 nRings8 nRings9 tpsaEfficiency Zagreb WPATH WPOL WTPT.1 WTPT.2 WTPT.3 WTPT.4 WTPT.5 VAdjMat VABC TopoPSA topoShape geomShape PetitjeanNumber MDEC.11 MDEC.12 MDEC.13 MDEC.14 MDEC.22 MDEC.23 MDEC.24 MDEC.33 MDEC.34 MDEC.44 MDEO.11 MDEO.12 MDEO.22 MDEN.11 MDEN.12 MDEN.13 MDEN.22 MDEN.23 MDEN.33 khs.sLi khs.ssBe khs.ssssBe khs.ssBH khs.sssB khs.ssssB khs.sCH3 khs.dCH2 khs.ssCH2 khs.tCH khs.dsCH khs.aaCH khs.sssCH khs.ddC khs.tsC khs.dssC khs.aasC khs.aaaC khs.ssssC khs.sNH3 khs.sNH2 khs.ssNH2 khs.dNH khs.ssNH khs.aaNH khs.tN khs.sssNH khs.dsN khs.aaN khs.sssN khs.ddsN khs.aasN khs.ssssN khs.sOH khs.dO khs.ssO khs.aaO khs.sF khs.sSiH3 khs.ssSiH2 khs.sssSiH khs.ssssSi khs.sPH2 khs.ssPH khs.sssP khs.dsssP khs.sssssP khs.sSH khs.dS khs.ssS khs.aaS khs.dssS khs.ddssS khs.sCl khs.sGeH3 khs.ssGeH2 khs.sssGeH khs.ssssGe khs.sAsH2 khs.ssAsH khs.sssAs khs.sssdAs khs.sssssAs khs.sSeH khs.dSe khs.ssSe khs.aaSe khs.dssSe khs.ddssSe khs.sBr khs.sSnH3 khs.ssSnH2 khs.sssSnH khs.ssssSn khs.sI khs.sPbH3 khs.ssPbH2 khs.sssPbH khs.ssssPb Kier1 Kier2 Kier3 HybRatio fragC FMF ECCEN SP.0 SP.1 SP.2 SP.3 SP.4 SP.5 SP.6 SP.7 VP.0 VP.1 VP.2 VP.3 VP.4 VP.5 VP.6 VP.7 SPC.4 SPC.5 SPC.6 VPC.4 VPC.5 VPC.6 SC.3 SC.4 SC.5 SC.6 VC.3 VC.4 VC.5 VC.6 SCH.3 SCH.4 SCH.5 SCH.6 SCH.7 VCH.3 VCH.4 VCH.5 VCH.6 VCH.7 C1SP1 C2SP1 C1SP2 C2SP2 C3SP2 C1SP3 C2SP3 C3SP3 C4SP3 ATSp1 ATSp2 ATSp3 ATSp4 ATSp5 ATSm1 ATSm2 ATSm3 ATSm4 ATSm5 ATSc1 ATSc2 ATSc3 ATSc4 ATSc5 nHBDon nHBAcc PPSA.1 PPSA.2 PPSA.3 PNSA.1 PNSA.2 PNSA.3 DPSA.1 DPSA.2 DPSA.3 FPSA.1 FPSA.2 FPSA.3 FNSA.1 FNSA.2 FNSA.3 WPSA.1 WPSA.2 WPSA.3 WNSA.1 WNSA.2 WNSA.3 RPCG RNCG RPCS RNCS THSA TPSA RHSA RPSA bpol apol MOMI.X MOMI.Y MOMI.Z MOMI.XY MOMI.XZ MOMI.YZ MOMI.R LOBMAX LOBMIN GRAV.1 GRAV.2 GRAV.3 GRAVH.1 GRAVH.2 GRAVH.3 GRAV.4 GRAV.5 GRAV.6 +0409_00001 11.993511596010578 31.972071699335622 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51.03906699999998 diff --git a/processed_data/0409/0409_descriptors_isomeric_success.tsv b/processed_data/0409/0409_descriptors_isomeric_success.tsv new file mode 100644 index 000000000..2dcb67acf --- /dev/null +++ b/processed_data/0409/0409_descriptors_isomeric_success.tsv @@ -0,0 +1,92 @@ +id Wlambda1.unity Wlambda2.unity Wlambda3.unity Wnu1.unity Wnu2.unity Wgamma1.unity Wgamma2.unity Wgamma3.unity Weta1.unity Weta2.unity Weta3.unity WT.unity WA.unity WV.unity WK.unity WG.unity WD.unity BCUTw.1l BCUTw.1h BCUTc.1l BCUTc.1h BCUTp.1l BCUTp.1h Fsp3 XLogP MW LipinskiFailures nRotB MLogP nAtomP nAtomLC nB nBase nAtom nAromBond naAromAtom ALogP ALogp2 AMR nAcid nSmallRings nAromRings nRingBlocks nAromBlocks nRings3 nRings4 nRings5 nRings6 nRings7 nRings8 nRings9 tpsaEfficiency Zagreb WPATH WPOL WTPT.1 WTPT.2 WTPT.3 WTPT.4 WTPT.5 VAdjMat VABC TopoPSA topoShape geomShape PetitjeanNumber MDEC.11 MDEC.12 MDEC.13 MDEC.14 MDEC.22 MDEC.23 MDEC.24 MDEC.33 MDEC.34 MDEC.44 MDEO.11 MDEO.12 MDEO.22 MDEN.11 MDEN.12 MDEN.13 MDEN.22 MDEN.23 MDEN.33 khs.sLi khs.ssBe khs.ssssBe khs.ssBH khs.sssB khs.ssssB khs.sCH3 khs.dCH2 khs.ssCH2 khs.tCH khs.dsCH khs.aaCH khs.sssCH khs.ddC khs.tsC khs.dssC khs.aasC khs.aaaC khs.ssssC khs.sNH3 khs.sNH2 khs.ssNH2 khs.dNH khs.ssNH khs.aaNH khs.tN khs.sssNH khs.dsN khs.aaN khs.sssN khs.ddsN khs.aasN khs.ssssN khs.sOH khs.dO khs.ssO khs.aaO khs.sF khs.sSiH3 khs.ssSiH2 khs.sssSiH khs.ssssSi khs.sPH2 khs.ssPH khs.sssP khs.dsssP khs.sssssP khs.sSH khs.dS khs.ssS khs.aaS khs.dssS khs.ddssS khs.sCl khs.sGeH3 khs.ssGeH2 khs.sssGeH khs.ssssGe khs.sAsH2 khs.ssAsH khs.sssAs khs.sssdAs khs.sssssAs khs.sSeH khs.dSe khs.ssSe khs.aaSe khs.dssSe khs.ddssSe khs.sBr khs.sSnH3 khs.ssSnH2 khs.sssSnH khs.ssssSn khs.sI khs.sPbH3 khs.ssPbH2 khs.sssPbH khs.ssssPb Kier1 Kier2 Kier3 HybRatio fragC FMF ECCEN SP.0 SP.1 SP.2 SP.3 SP.4 SP.5 SP.6 SP.7 VP.0 VP.1 VP.2 VP.3 VP.4 VP.5 VP.6 VP.7 SPC.4 SPC.5 SPC.6 VPC.4 VPC.5 VPC.6 SC.3 SC.4 SC.5 SC.6 VC.3 VC.4 VC.5 VC.6 SCH.3 SCH.4 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1,4,11,15,23,26,37,42,89,134,169,175,182,186,201,222,224,245,249,260,283,286,302,318,347,353,365,391,392,398,414,435,461,496,508,512,524,534,540,549,550,586,590,626,656,666,686,705,709,729,746,778,823,825,855,866,896,919,930,941,948,953,954,968,989,1016,1020,1021,1022 +0409_00012 1,11,15,20,26,42,84,89,97,118,134,165,170,175,183,222,223,226,231,268,275,291,313,318,330,347,353,374,407,411,425,449,461,496,508,510,512,524,534,540,550,561,592,596,597,626,640,648,658,663,666,686,692,727,734,762,774,778,783,798,838,848,883,886,945,948,968,970,982,994,1014 +0409_00013 20,134,136,278,317,451,464,508,516,530,550,620,626,640,659,676,681,727,733,762,777,785,947,948,960,968 +0409_00014 20,82,134,138,153,202,265,286,341,346,347,395,405,417,453,472,481,504,508,524,543,544,554,578,585,627,657,686,710,711,725,727,788,798,948,958,966,968,982,988,989 +0409_00015 20,39,49,77,94,134,153,163,165,199,207,344,465,480,481,508,511,527,547,598,626,727,755,802,849,948 +0409_00016 23,67,82,114,134,138,153,205,220,326,395,405,416,417,447,453,481,508,524,554,578,626,657,658,666,710,741,835,878,948,968,973,989 +0409_00017 33,56,133,134,146,149,162,172,201,236,321,322,405,461,481,487,508,516,531,532,550,580,585,598,605,617,716,717,770,797,809,862,887,907,968,987 +0409_00018 15,20,26,75,77,94,153,222,237,316,374,388,406,480,481,508,524,539,626,645,687,727,788,827,828,857,925,940 +0409_00019 62,87,96,134,141,145,153,207,230,270,363,421,481,487,550,558,588,676,802,917,948,968,989 +0409_00020 5,15,20,30,41,58,62,66,89,111,153,160,182,201,207,250,253,266,303,339,347,357,374,382,390,440,461,501,508,516,523,524,530,562,563,585,626,641,647,666,676,677,678,686,687,717,719,727,732,739,745,776,802,804,834,875,891,906,915,936,948,959,964,974,994,1008,1015 +0409_00021 4,15,20,25,68,89,110,115,134,146,153,154,175,176,190,194,217,236,237,265,270,289,305,347,371,374,430,446,481,490,500,508,515,516,524,525,549,609,622,691,694,699,700,705,727,756,767,772,778,793,857,863,873,887,902,938,948,964,968,976,994,1004,1023 +0409_00022 4,44,104,134,153,161,164,234,254,270,328,347,368,393,405,415,437,481,503,515,541,549,551,580,613,652,675,678,705,706,713,719,733,744,778,803,819,887,944,948,961,968,987,1000 +0409_00023 133,134,146,149,162,172,178,201,233,236,269,351,400,402,405,417,461,481,508,516,518,532,550,578,586,615,617,716,717,770,773,808,809,862,887,968 +0409_00024 5,62,96,134,145,153,189,207,230,270,279,363,421,487,516,550,558,588,594,802,806,892,948,968,989,994,998 +0409_00025 13,15,20,134,153,160,175,207,237,245,254,332,341,363,481,508,524,601,727,754,799,808,844,883,892,893,948,994,1022 +0409_00026 15,24,87,91,96,134,141,153,185,207,270,278,281,290,422,445,461,481,496,515,550,642,768,797,802,873,910,917,927,948,968,973,989,1012 +0409_00027 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15,26,105,134,153,162,176,196,207,222,227,237,250,259,260,289,315,347,350,358,505,516,519,549,550,626,644,647,666,687,718,731,757,778,788,802,812,855,925,940,948,968,980,998 +0409_00041 20,49,56,69,74,109,125,134,144,146,147,148,153,167,207,260,309,347,355,452,474,487,508,515,520,527,541,545,550,603,647,670,678,727,732,781,802,825,852,905,911,948,954,961,968,994 +0409_00042 1,85,133,134,146,149,162,172,201,207,220,233,236,269,351,402,405,425,461,481,493,508,516,532,550,617,686,711,716,717,731,758,770,773,809,862,887,948,968 +0409_00043 15,20,62,89,95,96,114,118,120,134,145,151,212,266,272,298,300,310,344,347,351,352,394,401,421,445,449,482,487,508,524,530,549,550,596,614,641,644,686,688,727,748,762,772,788,833,844,848,897,898,948,964,968,979,1004 +0409_00044 45,51,52,53,101,134,153,178,181,206,207,227,235,260,265,270,278,280,281,292,347,360,365,390,392,430,516,535,549,550,612,626,649,667,728,779,786,790,800,802,812,820,943,948,968,1019 +0409_00045 9,20,133,134,146,149,162,172,184,201,220,236,260,405,418,461,481,508,515,516,531,532,550,598,613,617,716,717,722,770,809,844,862,887,907,910,916,948,968,988 +0409_00046 3,20,26,40,70,72,89,117,122,134,144,167,194,197,225,228,241,245,283,316,326,333,339,341,353,363,370,376,402,406,418,432,452,473,481,487,489,499,508,517,526,530,550,552,573,583,601,612,626,640,670,683,696,700,715,719,727,739,763,773,781,799,814,847,855,906,936,937,943,948,956,968,979,987 +0409_00047 1,67,134,177,205,245,262,266,311,316,319,377,404,405,422,461,508,524,576,585,603,686,738,803,808,916,944,948,968,969,982,995 +0409_00048 5,20,115,133,134,146,149,162,171,172,179,201,236,254,258,347,405,448,461,476,480,481,486,508,515,516,525,532,549,550,572,580,617,686,716,717,733,770,778,809,828,862,887,948,960,968,985,992 +0409_00049 9,15,17,20,26,67,86,95,96,134,145,153,175,194,222,251,294,300,333,347,388,410,413,421,443,453,484,487,508,524,530,549,550,555,603,607,628,640,660,665,668,670,672,694,713,727,737,785,806,818,830,837,883,948,968,994,1008,1021,1023 +0409_00050 1,15,37,65,66,84,88,89,96,101,111,133,134,147,175,230,234,309,320,338,396,405,414,438,469,487,498,513,517,518,524,550,560,573,580,585,603,605,654,670,686,725,742,743,749,816,830,864,866,877,908,933,934,948,968,977 +0409_00051 20,73,105,134,136,144,153,220,244,276,285,335,340,343,405,413,441,445,452,456,457,459,505,508,518,522,524,542,550,553,554,591,599,613,615,631,670,686,716,720,723,727,767,768,810,836,871,899,936,948,951,968,976,977 +0409_00052 15,20,62,85,89,94,95,96,114,118,120,134,145,151,212,236,266,272,298,347,394,421,445,449,482,487,508,524,530,550,596,614,626,641,661,677,686,727,729,762,772,788,833,844,848,897,898,946,948,964,968,979,1004 +0409_00053 1,15,65,84,88,89,96,118,134,147,165,175,230,233,234,309,320,321,338,346,396,405,414,438,469,487,498,513,518,524,549,550,580,585,603,605,654,662,670,686,725,742,769,776,830,856,864,866,877,908,918,937,968,972,977,1009 +0409_00054 12,133,134,146,149,162,167,172,188,201,220,236,260,281,337,354,405,461,481,508,513,516,532,550,617,675,716,717,770,809,830,862,887,900,948,968,969,980 +0409_00055 15,20,85,86,89,105,110,111,117,134,136,150,153,191,212,236,240,272,288,323,374,407,479,487,508,520,524,540,545,550,597,602,621,624,635,654,662,666,670,683,686,695,707,714,727,762,767,778,781,785,786,797,852,863,887,896,919,940,948,968,978,991,994,1010,1018 +0409_00056 48,133,134,146,149,152,162,172,186,201,220,236,255,316,405,459,461,481,508,516,532,550,568,615,617,706,716,717,748,766,770,809,862,872,886,887,923,948,960,968 +0409_00057 37,44,65,94,133,134,146,149,162,172,194,201,236,347,403,405,438,448,461,476,481,495,508,516,532,549,550,583,617,686,716,717,733,770,778,797,809,839,862,867,887,948,968,992 +0409_00058 31,133,134,146,149,162,172,201,236,248,260,261,275,347,350,365,366,405,437,461,481,486,505,508,512,516,532,549,550,580,588,617,626,640,705,712,713,716,717,744,770,778,794,809,862,887,948,960,968 +0409_00059 15,26,105,134,144,153,162,176,207,218,222,237,250,259,260,309,347,350,417,505,519,549,550,626,647,666,670,682,687,724,731,757,778,783,788,812,847,855,905,925,929,948,968,980 +0409_00060 9,15,20,62,67,79,89,96,119,125,134,137,145,153,175,178,196,270,294,388,391,413,421,422,443,487,508,524,550,588,597,628,661,670,694,715,727,737,772,773,786,792,838,851,879,883,909,917,928,940,948,968,994,1009 +0409_00061 1,11,15,23,26,32,39,42,48,89,134,141,144,222,226,231,233,270,291,296,335,340,347,353,367,373,374,375,405,421,427,451,461,465,470,512,526,534,540,545,549,550,580,590,592,626,640,642,654,662,668,670,672,683,699,707,729,740,757,765,774,799,807,808,819,870,948,959,968,977,992 +0409_00062 20,52,62,96,122,134,145,153,167,197,207,245,261,270,292,311,312,347,403,421,487,508,516,549,550,588,590,606,646,673,727,739,762,797,821,840,912,917,948,949,960,968,972,981 +0409_00063 15,24,26,47,89,96,134,145,252,260,265,268,279,315,322,336,353,386,412,421,472,487,524,540,542,544,550,580,686,819,850,854,865,889,898,948,968,989,995 +0409_00064 15,26,41,96,134,138,145,153,226,245,273,275,353,419,420,421,487,508,509,534,540,550,559,647,662,730,731,813,833,884,889,948,954,968,994 +0409_00065 15,51,53,63,67,80,96,117,134,153,155,181,206,207,227,229,235,265,292,346,347,390,392,408,487,516,550,577,580,616,626,649,657,705,725,739,764,779,781,790,800,802,813,897,928,935,947,948,968,1019 +0409_00066 5,15,24,91,134,153,185,189,207,270,278,279,281,286,290,363,400,422,445,461,515,516,550,642,768,797,802,806,873,910,948,968,973,989,994,998,1012 +0409_00067 15,26,35,71,89,111,134,143,144,153,171,189,196,204,206,217,233,244,245,256,260,265,282,286,341,347,350,352,423,424,425,435,461,467,485,488,497,499,508,521,523,524,526,534,538,545,549,557,580,594,618,626,643,651,656,658,666,670,686,689,696,704,711,713,717,719,726,744,763,771,780,799,812,819,832,853,855,859,863,869,878,883,885,894,895,903,906,916,936,937,938,947,948,964,970,974,981,987,993,994,1005,1015 +0409_00068 25,101,117,124,133,134,146,149,162,172,201,230,236,242,254,257,347,351,405,448,461,470,476,481,508,515,516,532,549,550,610,613,617,666,671,686,716,717,733,770,778,809,862,887,916,948,968,992,1004 +0409_00069 1,15,64,69,92,95,96,134,136,144,150,153,160,206,215,255,261,272,309,382,439,461,487,498,542,550,554,555,569,600,654,655,670,714,726,742,763,813,842,844,847,850,851,902,948,968,984,997,1003,1012 +0409_00070 9,15,35,42,61,67,84,96,104,116,134,146,153,175,190,196,217,220,254,269,272,288,296,326,340,347,374,376,394,405,407,425,430,479,487,522,524,550,571,596,605,615,626,654,666,689,714,740,754,773,776,802,820,846,872,931,934,968,979,985,994,1006,1015,1018,1022 +0409_00071 3,6,20,26,72,84,89,117,122,124,134,144,194,197,201,225,228,245,256,260,283,316,326,334,341,351,353,370,407,418,432,452,455,460,477,481,487,504,508,517,530,550,552,556,573,601,612,616,626,640,670,683,696,700,713,719,720,727,773,781,799,814,839,847,855,888,906,908,936,937,943,948,968,1006 +0409_00072 68,88,96,111,133,134,146,149,162,172,179,183,192,201,236,257,393,405,419,448,461,481,484,487,494,508,516,532,550,580,613,617,658,682,716,717,733,756,770,773,809,862,887,910,964,968,992,1012,1015 +0409_00073 3,8,15,20,24,26,50,58,69,89,100,115,119,122,134,141,146,153,161,169,188,190,213,222,227,245,253,260,269,280,290,302,306,317,325,347,363,389,396,447,454,460,471,486,499,508,509,522,614,615,621,626,640,652,657,670,691,727,748,762,772,783,816,819,844,850,851,852,872,883,907,915,916,936,946,948,970,973,987,994,1009,1022 +0409_00074 3,9,15,24,26,31,35,47,55,56,71,80,89,114,120,123,128,134,144,153,155,156,167,186,197,201,207,215,220,225,241,244,245,254,260,262,265,278,309,315,320,325,331,333,339,341,346,347,348,350,358,361,385,421,424,435,447,452,461,467,499,504,506,508,512,514,531,534,540,547,549,555,556,578,591,607,608,626,631,649,651,656,658,661,670,678,688,696,700,719,724,727,728,746,753,767,768,780,791,794,797,818,819,821,836,849,850,855,866,869,883,890,894,896,911,931,936,948,949,951,957,964,968,974,994,1015 +0409_00075 20,96,134,144,145,150,153,154,207,214,216,238,275,294,339,421,445,487,508,550,570,635,670,674,678,723,727,784,802,823,839,840,910,911,938,948,968,994,998 +0409_00076 15,26,35,47,71,89,134,143,144,153,170,171,189,196,206,233,239,244,245,256,260,265,282,286,320,341,347,350,352,353,425,435,461,467,488,499,508,523,524,526,534,538,545,549,580,594,603,618,621,626,651,656,658,670,689,696,704,707,711,713,717,719,744,763,771,780,799,812,819,853,855,859,863,869,883,885,894,895,903,906,916,936,937,938,947,948,949,961,964,970,973,974,981,987,990,994,1015 +0409_00077 1,15,67,96,103,134,144,153,219,254,262,309,310,354,482,487,498,507,513,524,550,612,655,658,670,734,748,778,797,844,847,923,928,948,962,968,969,1006,1022 +0409_00078 15,18,63,67,80,96,134,139,153,155,178,190,207,224,231,233,316,347,360,400,408,430,434,485,487,516,550,552,577,580,616,657,705,716,725,735,739,764,773,781,782,793,802,812,935,947,948,954,957,968,970,978,979,998 +0409_00079 1,15,20,35,44,75,96,97,125,134,159,245,254,263,268,272,309,317,341,345,354,366,404,463,481,487,498,508,524,536,550,612,654,690,714,727,742,826,828,833,845,906,968,972,1006 +0409_00080 1,15,35,64,96,134,144,153,160,200,206,215,218,251,272,309,487,498,507,542,550,554,654,655,662,670,714,742,763,835,842,844,847,850,902,948,968,1003,1022 +0409_00081 1,15,35,64,79,96,100,134,153,200,206,215,218,251,272,309,324,360,487,498,507,516,550,578,654,662,714,742,771,802,812,835,842,850,902,948,968,998,1003,1022 +0409_00082 10,15,26,35,47,71,89,134,143,144,153,167,171,189,196,244,245,256,260,265,282,286,320,340,341,347,352,353,425,435,453,461,467,488,496,499,501,508,523,524,526,534,538,545,549,580,594,603,618,621,626,651,656,658,670,672,689,696,704,707,711,713,717,719,744,763,771,775,780,812,819,853,855,859,863,869,883,885,894,895,903,906,936,937,938,947,948,961,964,970,974,981,987,990,992,994,1015 +0409_00083 3,15,20,64,67,88,89,94,111,118,134,153,175,178,202,220,237,240,277,316,317,364,371,400,403,444,446,447,448,452,508,524,545,580,602,613,626,661,677,710,727,735,746,756,757,772,773,824,850,863,878,928,948,968,979,981,994 +0409_00084 15,20,24,64,94,134,153,158,245,270,290,322,340,441,445,456,461,508,515,524,529,554,587,611,626,642,648,654,674,689,690,708,727,760,783,827,863,887,910,931,938,946,948,968,973,977,994,1006,1012 +0409_00085 20,83,96,134,205,223,254,268,274,281,334,341,452,465,481,487,508,524,550,554,566,570,612,625,727,833,865,906,968,972,1006 +0409_00086 15,88,96,134,138,145,157,199,201,203,239,242,245,249,277,298,305,335,343,368,376,405,410,417,421,437,453,487,495,506,508,515,522,530,550,559,563,637,638,654,657,662,669,709,710,741,779,792,797,864,867,968,987,989 +0409_00087 15,63,66,96,101,111,134,140,141,144,146,148,175,178,190,220,283,298,312,350,394,405,414,425,479,487,496,503,506,513,524,529,536,550,596,615,662,686,691,773,776,786,797,845,849,872,892,893,931,934,943,948,968,970,978,984,1016,1019,1022 +0409_00088 20,62,69,72,78,91,94,96,103,107,114,134,144,153,160,168,207,218,241,242,243,270,272,281,322,326,330,335,336,405,413,434,461,467,470,487,508,524,530,540,543,548,550,603,626,630,652,654,659,662,670,672,714,727,728,746,759,778,794,802,826,830,885,936,948,963,968,994,1016 +0409_00089 1,7,15,20,21,25,26,49,60,88,89,99,117,134,148,214,222,236,245,255,282,285,288,308,314,315,338,342,351,357,399,423,492,499,508,513,547,566,603,615,618,633,698,727,742,744,762,772,782,816,843,857,877,898,948,949,968,1022 +0409_00090 3,13,15,18,20,24,32,53,58,75,83,89,90,120,134,144,153,176,180,215,216,223,226,245,246,252,260,270,287,297,298,305,317,318,324,347,376,452,453,461,464,508,511,534,540,585,603,626,637,711,727,762,767,797,814,818,843,857,869,883,899,923,936,948,956,957,964,968,977,979,990,994,1008 +0409_00091 20,26,37,48,77,84,89,94,101,128,134,141,153,180,207,233,245,270,295,297,303,327,338,350,406,422,444,481,485,492,499,508,516,524,550,575,581,589,611,620,626,640,647,648,676,677,727,733,767,773,817,843,853,876,917,922,947,948,968,975,1007 diff --git a/processed_data/0409/0409_fingerprints_ecfp6_isomeric_success.tsv b/processed_data/0409/0409_fingerprints_ecfp6_isomeric_success.tsv new file mode 100644 index 000000000..fafbceb3e --- /dev/null +++ b/processed_data/0409/0409_fingerprints_ecfp6_isomeric_success.tsv @@ -0,0 +1,92 @@ +id bits.on +0409_00001 11,20,111,134,146,162,172,201,236,259,305,325,341,477,481,484,508,532,550,617,631,716,756,758,778,862,887,968,983 +0409_00002 1,11,15,26,41,42,50,54,89,109,134,159,173,175,222,226,231,253,276,285,291,318,331,332,353,374,401,437,444,461,473,478,496,512,524,534,537,540,550,557,561,592,626,631,640,666,686,713,717,739,764,774,838,891,893,905,936,948,968,970,994,1014 +0409_00003 4,15,20,68,71,89,110,115,124,134,138,146,153,154,172,175,190,236,237,268,269,270,289,347,371,374,407,430,481,500,508,515,516,520,524,532,549,550,558,609,622,691,694,700,705,709,727,757,772,778,863,874,930,938,948,964,968,976,994,1004 +0409_00004 20,45,51,53,134,153,181,206,207,227,235,260,265,270,278,281,288,292,341,347,390,392,429,440,446,481,508,516,522,550,589,626,649,702,727,728,779,790,800,802,812,820,874,943,948,968,1019 +0409_00005 20,69,101,102,103,114,134,138,144,153,158,207,249,263,270,353,360,363,372,373,384,404,453,461,465,476,497,508,514,516,552,570,581,593,629,657,662,670,685,706,713,746,748,809,837,847,850,881,915,948,968,983,984,989,998,1012 +0409_00006 12,20,53,69,134,153,166,220,223,249,259,265,270,279,317,360,363,384,405,420,422,423,475,479,486,516,555,565,575,593,623,636,661,662,710,746,787,800,813,821,835,869,909,912,915,937,948,968 +0409_00007 37,53,82,89,96,134,141,145,167,207,224,390,421,429,481,487,550,601,626,647,802,935,948,956,968 +0409_00008 44,53,96,134,141,145,167,207,224,390,403,421,481,483,487,550,568,601,626,647,789,802,948,956,968 +0409_00009 1,4,11,15,26,41,42,50,54,89,109,134,159,173,175,182,201,222,253,276,285,286,318,331,347,353,374,378,419,437,444,446,461,473,478,496,512,524,534,537,540,549,550,557,561,626,631,666,686,705,709,713,717,739,764,778,838,891,893,905,936,948,968,989,994,1014,1016 +0409_00010 13,96,134,145,167,207,257,274,390,421,487,514,516,550,601,617,626,631,647,725,802,891,948,958,968,994,998,1002 +0409_00011 1,4,11,15,26,42,89,134,140,175,182,191,201,222,245,260,267,269,286,302,347,353,373,394,398,423,452,461,485,496,508,512,524,534,540,549,550,555,565,595,626,666,681,686,705,709,724,727,768,778,806,830,838,843,853,855,898,906,940,943,948,951,954,968,989,1016,1022 +0409_00012 1,11,15,20,26,42,84,89,97,118,134,165,170,175,183,222,223,226,231,268,275,291,313,318,330,347,353,374,407,411,425,449,461,496,508,510,512,524,534,540,550,561,592,596,597,626,640,648,658,663,666,686,692,727,734,762,774,778,783,798,838,848,883,886,945,948,968,970,982,994,1014 +0409_00013 20,134,136,278,317,451,464,508,516,530,550,620,626,640,659,676,681,727,733,762,777,785,947,948,960,968 +0409_00014 20,82,134,138,153,202,265,286,341,346,347,395,405,417,453,472,481,504,508,524,543,544,554,578,585,627,657,686,710,711,725,727,788,798,948,958,966,968,982,988,989 +0409_00015 20,39,49,77,94,134,153,163,165,199,207,246,480,481,508,511,527,626,727,755,802,849,866,928,948,949 +0409_00016 23,67,82,114,134,138,153,205,220,326,395,405,416,417,447,453,481,508,524,554,578,626,657,658,666,710,741,835,878,948,968,973,989 +0409_00017 33,56,133,134,146,149,162,172,201,236,321,322,405,461,481,487,508,516,531,532,550,580,585,598,605,617,716,717,770,797,809,862,887,907,968,987 +0409_00018 15,20,26,75,77,94,153,222,237,316,374,388,406,480,481,508,524,539,626,645,687,727,788,827,828,857,925,940 +0409_00019 62,87,96,134,141,145,153,207,230,270,363,421,481,487,550,558,588,676,802,917,948,968,989 +0409_00020 1,15,20,41,62,89,111,115,153,160,168,206,207,218,221,284,299,303,324,345,347,379,390,416,455,461,477,485,498,500,508,516,524,554,562,569,603,606,626,645,662,666,686,687,699,710,719,727,739,776,797,802,810,843,850,866,887,915,936,948,959,964,974,994,1008,1015 +0409_00021 4,15,20,25,68,89,110,115,134,146,153,154,175,176,190,194,217,236,237,265,270,289,305,347,371,374,430,446,481,490,500,508,515,516,524,525,549,609,622,691,694,699,700,705,727,756,767,772,778,793,857,863,873,887,902,938,948,964,968,976,994,1004,1023 +0409_00022 4,44,104,134,153,161,164,234,254,270,328,347,368,393,405,415,437,481,503,515,541,549,551,580,613,652,675,678,705,706,713,719,733,744,778,803,819,887,944,948,961,968,987,1000 +0409_00023 133,134,146,149,162,172,178,201,233,236,269,351,400,402,405,417,461,481,508,516,518,532,550,578,586,615,617,716,717,770,773,808,809,862,887,968 +0409_00024 62,96,134,145,153,207,230,270,421,472,487,516,550,558,585,588,592,594,635,802,948,953,968,989,994,998,1020 +0409_00025 15,20,126,134,153,175,207,237,245,254,325,332,341,352,363,481,508,524,601,643,710,727,808,844,880,892,893,948,994,1022 +0409_00026 15,24,87,91,96,134,141,153,185,207,270,278,281,290,422,445,461,481,496,515,550,642,768,797,802,873,910,917,927,948,968,973,989,1012 +0409_00027 9,96,133,134,146,149,162,172,201,236,369,392,405,444,448,461,481,487,508,516,532,550,580,585,605,617,632,670,716,717,733,770,809,842,862,879,887,968,992 +0409_00028 15,24,58,91,134,149,153,185,207,251,270,278,279,281,290,304,363,400,411,422,445,455,461,515,516,550,642,768,797,802,873,910,948,954,968,973,989,994,1012,1019 +0409_00029 20,22,38,134,153,182,189,220,278,288,314,319,366,367,386,419,480,487,502,508,516,550,596,649,652,670,727,772,781,852,862,897,911,948,968,987,994 +0409_00030 133,134,146,149,162,172,201,220,236,260,294,405,429,445,461,481,508,516,531,532,550,580,585,598,613,617,643,716,717,770,771,797,809,862,887,904,907,916,936,948,968,983,1012 +0409_00031 67,134,245,250,266,311,317,377,404,405,422,479,508,515,517,524,585,603,614,662,681,686,738,754,787,852,923,935,948,968,984,999,1010 +0409_00032 15,20,24,40,63,79,89,94,96,108,116,117,122,134,141,145,167,174,194,207,220,245,252,273,357,421,451,456,481,487,492,508,513,516,524,544,550,601,603,614,618,626,639,647,677,679,711,727,735,773,792,803,825,833,864,917,948,968,992,1003 +0409_00033 1,15,37,39,65,66,84,88,89,96,101,111,133,134,155,175,230,234,249,309,320,338,347,393,396,405,414,438,453,459,467,487,498,515,517,524,550,560,573,580,597,626,640,644,676,680,686,742,743,749,816,830,864,866,908,933,934,948,968 +0409_00034 5,23,67,133,134,146,149,162,172,201,219,220,236,295,332,354,387,389,405,461,481,508,514,516,532,550,577,617,681,716,717,770,772,809,861,862,887,948,968,980 +0409_00035 15,26,89,109,130,134,144,147,153,209,222,237,260,288,332,347,355,361,421,472,473,487,505,515,540,542,549,550,554,556,588,626,670,687,709,733,747,761,772,778,781,802,808,847,855,856,889,905,948,967,968,1010 +0409_00036 15,20,89,96,107,125,134,145,153,196,233,294,331,356,388,391,413,421,422,443,487,508,534,550,628,661,662,670,715,727,737,772,773,879,883,928,948,968,994,1009 +0409_00037 1,11,15,20,26,41,42,50,54,89,132,134,159,175,182,201,222,275,276,285,286,309,317,318,320,331,347,353,378,437,444,461,473,476,478,496,507,508,512,516,520,524,534,539,540,550,561,631,641,664,666,686,689,695,705,709,713,727,739,761,762,834,838,850,886,891,905,948,968,976,982,994,1014 +0409_00038 94,96,134,145,182,207,213,231,249,251,278,286,289,308,314,335,395,396,405,421,481,487,496,514,522,525,529,550,613,623,652,678,713,714,750,887,906,968,981,987,999 +0409_00039 15,20,26,72,82,85,89,93,123,134,139,144,152,197,217,228,245,269,271,277,283,326,341,353,376,418,432,452,473,476,481,487,499,508,510,525,550,552,573,584,601,626,640,670,683,687,696,700,702,710,715,727,739,743,749,773,781,799,824,847,855,905,909,924,942,943,945,946,948,964,968 +0409_00040 15,26,105,134,153,162,176,196,207,222,227,237,250,259,260,289,315,347,350,358,505,516,519,549,550,626,644,647,666,687,718,731,757,778,788,802,812,855,925,940,948,968,980,998 +0409_00041 20,49,69,74,106,109,134,144,146,148,153,167,207,235,260,347,353,355,452,487,508,515,520,527,541,550,596,647,670,678,724,727,732,781,802,825,838,849,852,904,905,911,948,961,968,994 +0409_00042 1,85,133,134,146,149,162,172,201,207,220,233,236,269,351,402,405,425,461,481,493,508,516,532,550,617,686,711,716,717,731,758,770,773,809,862,887,948,968 +0409_00043 15,20,89,95,96,99,118,134,145,151,212,266,272,298,300,307,310,345,347,352,355,359,394,401,421,430,445,466,478,487,508,524,549,550,551,580,651,686,692,709,714,727,746,762,772,828,849,886,897,898,933,948,964,968,1021 +0409_00044 45,51,52,53,101,134,153,178,181,206,207,227,235,260,265,270,278,280,281,292,347,360,365,390,392,430,516,535,549,550,612,626,649,667,728,779,786,790,800,802,812,820,943,948,968,1019 +0409_00045 9,20,133,134,146,149,162,172,184,201,220,236,260,405,418,461,481,508,515,516,531,532,550,598,613,617,716,717,722,770,809,844,862,887,907,910,916,948,968,988 +0409_00046 20,25,26,72,84,89,116,123,134,144,147,163,197,228,245,265,277,283,326,341,353,363,376,417,418,423,432,452,466,473,476,481,487,499,508,510,517,550,552,573,584,601,626,640,669,670,683,696,698,700,702,715,719,727,729,739,773,781,799,831,833,847,855,905,908,920,936,943,945,946,948,968,1006 +0409_00047 1,67,134,177,205,245,262,266,311,316,319,377,404,405,422,461,508,524,576,585,603,686,738,803,808,916,944,948,968,969,982,995 +0409_00048 5,20,115,133,134,146,149,162,171,172,179,201,236,254,258,347,405,448,461,476,480,481,486,508,515,516,525,532,549,550,572,580,617,686,716,717,733,770,778,809,828,862,887,948,960,968,985,992 +0409_00049 9,15,17,20,26,67,86,95,96,134,145,153,175,194,222,251,294,300,333,347,388,410,413,421,443,453,484,487,508,524,530,549,550,555,603,607,628,640,660,665,668,670,672,694,713,727,737,785,806,818,830,837,883,948,968,994,1008,1021,1023 +0409_00050 1,15,37,65,66,84,88,89,96,101,111,133,134,147,175,230,234,309,320,338,396,405,414,438,469,487,498,513,517,518,524,550,560,573,580,585,603,605,654,670,686,725,742,743,749,816,830,864,866,877,908,933,934,948,968,977 +0409_00051 20,73,105,134,136,144,153,220,244,276,285,335,340,343,405,413,441,445,452,456,457,459,505,508,518,522,524,542,550,553,554,591,599,613,615,631,670,686,716,720,723,727,767,768,810,836,871,899,936,948,951,968,976,977 +0409_00052 15,20,89,94,95,96,99,118,134,145,151,185,212,266,272,298,307,345,347,355,359,394,421,445,460,466,478,487,508,524,550,551,580,626,653,677,686,692,709,714,727,729,762,772,849,877,886,897,898,933,948,964,968 +0409_00053 1,15,65,84,88,89,96,118,134,147,165,175,230,233,234,309,320,321,338,346,396,405,414,438,469,487,498,513,518,524,549,550,580,585,603,605,654,662,670,686,725,742,769,776,830,856,864,866,877,908,918,937,968,972,977,1009 +0409_00054 12,133,134,146,149,162,167,172,188,201,220,236,260,281,337,354,405,461,481,508,513,516,532,550,617,675,716,717,770,809,830,862,887,900,948,968,969,980 +0409_00055 15,20,51,85,89,105,110,111,126,134,143,145,153,207,212,272,323,373,442,443,474,479,487,508,524,529,540,545,550,597,635,654,662,666,670,683,686,707,710,714,727,744,746,747,762,767,778,781,786,797,829,840,852,863,887,896,933,940,948,968,974,975,991,994,1010,1018 +0409_00056 48,133,134,146,149,152,162,172,186,201,220,236,255,316,405,459,461,481,508,516,532,550,568,615,617,706,716,717,748,766,770,809,862,872,886,887,923,948,960,968 +0409_00057 37,44,65,94,133,134,146,149,162,172,194,201,236,347,403,405,438,448,461,476,481,495,508,516,532,549,550,583,617,686,716,717,733,770,778,797,809,839,862,867,887,948,968,992 +0409_00058 31,133,134,146,149,162,172,201,236,248,260,261,275,347,350,365,366,405,437,461,481,486,505,508,512,516,532,549,550,580,588,617,626,640,705,712,713,716,717,744,770,778,794,809,862,887,948,960,968 +0409_00059 15,26,105,134,144,153,162,176,207,218,222,237,250,259,260,309,347,350,417,505,519,549,550,626,647,666,670,682,687,724,731,757,778,783,788,812,847,855,905,925,929,948,968,980 +0409_00060 9,15,20,62,67,79,89,96,119,125,134,137,145,153,175,178,196,270,294,388,391,413,421,422,443,487,508,524,550,588,597,628,661,670,694,715,727,737,772,773,786,792,838,851,879,883,909,917,928,940,948,968,994,1009 +0409_00061 1,2,11,15,19,25,26,32,42,52,81,82,89,114,132,134,139,141,144,155,176,178,186,196,218,222,226,231,233,269,291,317,334,340,346,347,352,353,366,373,374,405,411,439,461,476,511,512,526,534,540,545,549,550,560,592,595,626,640,642,644,662,668,672,757,765,774,775,789,798,819,865,890,892,948,959,968,977 +0409_00062 20,52,62,96,134,145,153,207,261,270,292,303,311,347,351,398,421,452,487,500,508,516,549,550,588,606,711,721,727,739,749,755,762,797,821,840,912,917,948,949,960,968,981 +0409_00063 15,24,26,47,89,96,134,145,252,260,265,268,279,315,322,336,353,386,412,421,472,487,524,540,542,544,550,580,686,819,850,854,865,889,898,948,968,989,995 +0409_00064 15,26,41,96,134,138,145,153,226,245,273,275,353,419,420,421,487,508,509,534,540,550,559,647,662,730,731,813,833,884,889,948,954,968,994 +0409_00065 15,51,53,63,67,80,96,117,134,153,155,181,206,207,227,229,235,265,292,346,347,390,392,408,487,516,550,577,580,616,626,649,657,705,725,739,764,779,781,790,800,802,813,897,928,935,947,948,968,1019 +0409_00066 5,15,24,91,134,153,185,189,207,270,278,279,281,286,290,363,400,422,445,461,515,516,550,642,768,797,802,806,873,910,948,968,973,989,994,998,1012 +0409_00067 15,24,26,40,50,77,89,92,103,109,111,113,118,134,144,153,155,165,173,174,180,199,200,211,223,225,237,244,245,249,260,263,282,303,327,347,355,362,367,373,380,391,393,404,406,408,422,424,425,433,461,467,468,473,488,493,499,508,524,534,545,548,549,554,557,579,590,597,606,612,626,666,670,686,696,704,719,723,726,734,780,819,832,851,854,855,869,888,906,919,936,948,962,963,964,974,983,984,985,994,1012 +0409_00068 25,101,117,124,133,134,146,149,162,172,201,230,236,242,254,257,347,351,405,448,461,470,476,481,508,515,516,532,549,550,610,613,617,666,671,686,716,717,733,770,778,809,862,887,916,948,968,992,1004 +0409_00069 1,15,64,69,92,95,96,134,136,144,150,153,160,206,215,255,261,272,309,382,439,461,487,498,542,550,554,555,569,600,654,655,670,714,726,742,763,813,842,844,847,850,851,902,948,968,984,997,1003,1012 +0409_00070 9,15,35,42,61,67,84,96,104,116,134,146,153,175,190,196,217,220,254,269,272,288,296,326,340,347,374,376,394,405,407,425,430,479,487,522,524,550,571,596,605,615,626,654,666,689,714,740,754,773,776,802,820,846,872,931,934,968,979,985,994,1006,1015,1018,1022 +0409_00071 20,26,31,72,84,89,106,124,134,144,165,197,201,202,225,228,245,250,260,277,283,310,326,341,353,363,418,432,452,460,466,481,487,508,510,517,550,552,573,592,601,603,625,626,640,664,670,683,696,700,702,703,719,727,729,773,781,799,814,831,847,855,908,910,915,936,943,945,948,968,991,1006 +0409_00072 68,88,96,111,133,134,146,149,162,172,179,183,192,201,236,257,393,405,419,448,461,481,484,487,494,508,516,532,550,580,613,617,658,682,716,717,733,756,770,773,809,862,887,910,964,968,992,1012,1015 +0409_00073 3,15,20,24,26,58,69,71,89,115,119,122,134,141,153,161,180,188,190,196,222,227,235,245,253,260,274,290,302,347,363,389,423,454,460,466,478,499,508,532,557,570,590,626,640,652,657,670,675,693,722,727,762,766,772,785,819,844,850,852,866,870,872,888,899,907,915,931,936,946,948,964,982,987,994,1008,1009,1017,1022 +0409_00074 3,15,24,25,26,32,34,39,78,83,87,89,105,128,134,136,144,153,157,167,173,174,184,185,192,200,220,244,245,254,260,278,302,309,315,320,325,335,336,347,355,382,385,388,391,396,442,443,448,449,452,461,463,467,468,471,493,499,501,508,518,534,540,549,553,555,557,566,576,590,591,626,649,670,677,689,696,700,703,704,709,711,718,719,761,762,767,768,780,797,806,819,825,850,855,858,866,869,870,873,875,878,881,890,891,910,911,930,933,936,948,952,953,955,960,962,964,966,968,974,986,994,1007,1021 +0409_00075 20,96,134,144,145,150,153,154,207,214,216,238,275,294,339,421,445,487,508,550,570,635,670,674,678,723,727,784,802,823,839,840,910,911,938,948,968,994,998 +0409_00076 15,24,26,50,89,92,103,109,118,134,144,153,155,165,173,174,180,200,211,223,225,237,244,245,249,260,290,303,327,347,367,380,391,393,398,404,406,422,425,433,444,461,467,468,473,474,488,493,499,508,534,545,548,549,554,557,579,590,597,612,625,626,670,696,704,707,719,723,726,734,780,819,837,839,851,854,855,869,906,919,930,936,948,958,962,963,964,974,983,984,985,987,994,1021 +0409_00077 1,15,67,96,103,134,144,153,219,254,262,309,310,354,482,487,498,507,513,524,550,612,655,658,670,734,748,778,797,844,847,923,928,948,962,968,969,1006,1022 +0409_00078 15,63,67,68,80,96,134,139,153,155,178,190,207,214,217,224,231,233,250,347,360,400,408,420,434,485,487,509,516,550,552,577,616,657,705,716,725,739,764,773,781,789,802,812,935,947,948,956,960,968,975,978,979,998 +0409_00079 1,15,20,35,44,75,96,97,125,134,159,245,254,263,268,272,309,317,341,345,354,366,404,463,481,487,498,508,524,536,550,612,654,690,714,727,742,826,828,833,845,906,968,972,1006 +0409_00080 1,15,35,64,96,134,144,153,160,200,206,215,218,251,272,309,487,498,507,542,550,554,654,655,662,670,714,742,763,835,842,844,847,850,902,948,968,1003,1022 +0409_00081 1,15,35,64,79,96,100,134,153,200,206,215,218,251,272,309,324,360,487,498,507,516,550,578,654,662,714,742,771,802,812,835,842,850,902,948,968,998,1003,1022 +0409_00082 15,17,19,24,26,82,89,92,103,118,134,144,153,155,165,173,174,180,200,211,223,225,237,244,245,251,260,290,303,327,347,380,391,393,404,406,411,422,425,433,444,461,467,468,473,474,488,493,499,508,534,545,548,549,554,557,579,590,597,612,620,625,626,670,696,704,707,719,723,726,734,780,819,837,839,851,854,855,856,869,906,919,930,936,948,958,962,963,964,974,983,984,985,994,1021 +0409_00083 3,15,20,64,67,88,89,94,111,118,134,153,175,178,202,220,237,240,255,277,316,317,364,371,400,403,421,426,446,448,452,508,524,545,567,580,602,613,626,661,677,710,727,735,756,757,772,773,824,850,863,878,928,948,968,979,981,994 +0409_00084 15,20,24,64,94,134,153,158,245,270,290,322,340,441,445,456,461,508,515,524,529,554,587,611,626,642,648,654,674,689,690,708,727,760,783,827,863,887,910,931,938,946,948,968,973,977,994,1006,1012 +0409_00085 20,83,96,134,205,223,254,268,274,281,334,341,452,465,481,487,508,524,550,554,566,570,612,625,727,833,865,906,968,972,1006 +0409_00086 15,88,96,134,138,145,157,199,201,203,239,242,245,249,277,298,305,335,343,368,376,405,410,417,421,437,453,487,495,506,508,515,522,530,550,559,563,637,638,654,657,662,669,709,710,741,779,792,797,864,867,968,987,989 +0409_00087 15,63,66,96,101,111,134,140,141,144,146,148,175,178,190,220,283,298,312,350,394,405,414,425,479,487,496,503,506,513,524,529,536,550,596,615,662,686,691,773,776,786,797,845,849,872,892,893,931,934,943,948,968,970,978,984,1016,1019,1022 +0409_00088 20,62,63,67,69,71,72,91,94,96,107,114,134,153,160,168,207,241,242,243,270,272,281,299,322,330,335,336,405,413,434,467,470,487,503,508,524,530,540,543,548,550,603,626,652,654,662,670,672,714,727,746,759,778,794,802,826,830,872,877,882,885,910,936,948,963,968,994,1016 +0409_00089 1,15,20,25,26,49,60,72,85,87,89,116,134,141,148,222,236,245,255,280,285,291,297,311,315,351,357,393,399,452,467,471,477,499,508,513,560,566,595,603,614,702,727,755,762,768,772,801,836,849,875,902,944,948,968,969,1019,1022 +0409_00090 3,6,11,13,15,20,24,32,58,75,83,89,93,107,115,134,144,153,205,216,226,236,238,245,252,256,260,270,275,287,318,345,347,377,383,390,433,452,461,468,508,515,533,534,540,547,578,583,603,626,660,710,727,736,762,767,773,776,789,791,797,814,818,845,861,883,936,938,948,956,961,964,968,974,977,988,994,996,1008 +0409_00091 15,20,24,26,45,59,84,89,94,108,116,117,128,134,141,192,207,245,270,311,350,351,364,371,396,409,481,492,499,508,516,524,544,547,550,593,603,614,618,620,624,626,636,640,647,676,677,727,733,766,773,792,833,851,864,904,917,947,948,968,1007 diff --git a/processed_data/0409/0409_fingerprints_maccs_canonical_success.tsv b/processed_data/0409/0409_fingerprints_maccs_canonical_success.tsv new file mode 100644 index 000000000..62a18a988 --- /dev/null +++ b/processed_data/0409/0409_fingerprints_maccs_canonical_success.tsv @@ -0,0 +1,92 @@ +id bits.on +0409_00001 25,32,33,43,51,55,58,59,60,61,64,67,73,77,78,81,84,88,94,97,102,106,112,117,119,124,130,131,133,135,136,142,148,151,156,158,159,161,162,163,164,165 +0409_00002 57,66,72,75,83,85,86,91,93,96,98,99,100,101,105,111,112,113,115,116,120,121,122,127,128,129,131,137,139,143,144,145,146,147,148,152,153,156,157,158,159,160,161,162,163,164,165 +0409_00003 32,33,51,55,58,59,60,61,64,67,69,73,75,79,81,82,83,84,85,86,88,89,90,91,92,93,94,96,97,100,102,106,108,110,111,112,113,114,116,117,118,121,122,124,126,127,128,129,130,131,136,137,138,140,142,143,144,146,147,148,149,150,151,152,153,154,155,156,157,158,159,160,161,162,163,164,165 +0409_00004 54,72,74,82,84,90,92,95,97,100,104,109,110,111,113,116,117,126,127,131,132,138,139,142,143,146,149,151,152,153,154,155,156,157,158,159,160,161,162,163,164,165 +0409_00005 21,24,38,43,45,49,56,57,63,70,71,74,76,77,79,82,83,85,86,88,90,91,93,94,95,96,97,99,100,102,104,108,111,115,119,122,124,128,129,130,131,132,137,138,141,142,146,147,148,149,151,152,153,155,156,158,159,160,161,162,164,165 +0409_00006 25,41,43,65,77,78,79,80,82,83,86,88,90,91,93,96,100,104,106,108,111,116,119,120,121,129,131,137,138,142,144,147,149,150,151,153,155,156,158,160,161,162,165 +0409_00007 54,84,95,131,139,151,152,156,157,158,160,161,162,163,164,165 +0409_00008 54,84,95,131,139,151,152,156,157,158,160,161,162,163,164,165 +0409_00009 57,66,72,75,83,85,86,91,93,96,98,99,100,101,105,111,112,113,115,116,120,121,122,126,127,128,129,137,139,143,144,145,146,147,148,149,152,153,156,157,158,159,160,161,162,163,164,165 +0409_00010 54,93,95,131,139,149,151,152,156,157,158,160,161,162,163,164,165 +0409_00011 57,66,72,75,83,85,86,89,90,91,93,95,96,98,100,101,104,105,108,111,112,113,115,116,118,120,121,122,126,127,128,129,132,137,139,140,143,144,145,146,147,148,149,152,153,154,156,157,158,159,160,161,162,163,164,165 +0409_00012 57,66,72,75,83,85,86,93,96,98,99,100,101,105,111,112,113,115,116,120,121,122,123,126,127,128,129,137,139,140,143,144,145,146,147,148,149,152,153,154,156,157,158,159,160,161,162,163,164,165 +0409_00013 92,110,113,117,127,131,133,135,139,143,151,152,154,156,157,158,159,160,161,162,163,164,165 +0409_00014 23,24,38,49,56,63,65,70,71,75,77,79,80,83,84,85,90,93,94,95,96,97,102,106,109,110,111,116,117,119,120,121,122,123,124,126,130,133,135,136,137,140,142,144,146,148,150,151,153,154,155,156,157,158,159,160,161,162,164,165 +0409_00015 74,82,84,90,91,100,104,108,115,123,131,132,139,149,151,153,154,155,157,158,159,160,161,164 +0409_00016 24,38,49,56,63,65,70,71,75,77,79,80,82,83,85,94,95,96,97,100,102,104,108,109,111,116,119,120,121,122,124,130,132,133,135,137,138,139,142,144,146,147,148,150,153,155,156,157,158,159,160,161,162,164,165 +0409_00017 25,32,33,51,55,58,59,60,61,64,65,67,69,73,77,80,81,84,88,94,97,98,102,106,112,117,120,121,124,125,130,131,133,135,136,137,142,145,148,151,156,158,159,161,162,163,164,165 +0409_00018 66,82,84,90,91,100,104,112,118,123,128,129,131,132,139,147,151,153,154,155,157,158,159,161,163,164,165 +0409_00019 84,104,111,115,151,155,156,158,160,161,162,163,165 +0409_00020 53,54,57,64,72,75,79,81,83,85,86,88,89,90,91,92,93,95,96,97,98,100,108,110,111,114,115,116,117,120,121,122,127,129,131,137,139,140,141,142,143,146,147,148,149,150,151,152,153,154,155,156,157,158,159,160,161,163,164,165 +0409_00021 51,55,58,59,60,61,64,67,73,75,79,81,82,83,84,85,86,88,89,90,91,92,93,96,97,100,102,108,110,111,112,113,114,116,117,118,121,122,124,126,127,128,129,130,131,132,133,135,136,137,138,140,141,142,143,144,146,147,148,149,150,151,152,153,154,155,156,157,158,159,160,161,162,163,164,165 +0409_00022 25,38,53,65,72,77,80,84,89,90,93,98,106,113,120,121,125,126,127,131,133,135,137,141,142,143,144,145,146,149,150,151,152,155,156,157,158,159,160,161,162,163,164,165 +0409_00023 32,33,36,47,51,55,58,59,60,61,64,65,67,69,73,77,81,83,84,88,94,96,97,102,106,112,117,120,121,124,130,131,133,135,136,137,142,148,151,156,158,159,161,162,163,164,165 +0409_00024 93,104,111,115,116,149,151,155,156,158,160,161,162,163,165 +0409_00025 75,79,83,84,85,90,91,92,95,96,100,108,110,111,114,117,118,121,122,127,128,129,132,136,137,142,143,147,148,150,151,153,154,155,156,158,159,160,161,164,165 +0409_00026 28,57,72,83,84,96,104,105,109,111,113,115,120,123,137,144,151,152,153,155,156,157,158,159,160,161,162,163,164,165 +0409_00027 32,33,38,51,55,58,59,60,61,64,65,67,69,73,77,81,84,88,94,97,98,102,106,112,117,121,124,125,130,131,133,135,136,137,142,145,148,151,156,158,159,161,162,163,164,165 +0409_00028 28,57,72,82,83,96,100,104,105,108,109,111,113,114,115,116,120,123,129,137,138,144,149,151,152,153,155,156,157,158,159,160,161,162,163,164,165 +0409_00029 79,85,86,91,92,95,100,104,110,111,114,116,117,122,132,133,135,138,141,142,144,148,149,150,151,153,154,155,156,158,160,161,162,163,164,165 +0409_00030 25,32,33,51,55,58,59,60,61,64,65,67,69,73,77,80,81,84,88,94,97,98,102,106,112,117,120,121,124,125,130,131,133,135,136,137,142,145,148,151,156,158,159,160,161,162,163,164,165 +0409_00031 37,38,65,75,77,79,80,83,85,89,92,93,95,96,97,98,105,106,110,113,117,120,121,122,127,136,137,142,143,144,148,149,150,151,154,156,158,159,160,161,162,163,164,165 +0409_00032 8,11,36,45,47,50,54,76,79,81,84,85,88,91,92,95,97,98,99,101,105,110,115,117,120,121,122,123,127,131,133,136,137,139,140,142,143,145,146,148,150,151,153,154,156,157,158,159,160,161,162,163,164,165 +0409_00033 19,38,65,75,77,79,85,86,91,93,95,98,100,105,111,113,115,116,120,121,122,125,127,128,129,135,137,138,139,142,143,144,145,147,148,152,153,156,157,158,160,161,162,163,164,165 +0409_00034 32,33,51,55,57,58,59,60,61,64,65,67,69,71,73,79,80,81,83,84,88,89,92,94,96,97,102,106,110,112,117,120,121,124,130,131,133,135,136,137,142,144,146,148,149,150,151,156,158,159,160,161,162,163,164,165 +0409_00035 62,66,74,85,86,90,91,93,97,100,104,108,112,113,115,118,122,126,127,128,129,132,139,141,143,145,147,148,149,150,152,153,155,157,158,159,160,161,162,163,164,165 +0409_00036 80,82,85,86,91,92,98,100,104,110,111,114,117,118,121,122,128,129,132,133,135,137,138,142,145,147,148,151,153,154,155,156,158,160,161,162,163,164,165 +0409_00037 57,66,72,75,83,85,86,93,96,98,99,100,101,105,111,112,113,115,116,120,121,122,123,126,127,128,129,136,137,140,141,143,144,145,146,147,148,149,152,153,154,156,157,158,159,160,161,162,163,164,165 +0409_00038 25,38,53,62,65,77,79,80,84,98,105,106,120,121,125,131,133,135,137,142,144,145,150,151,156,158,161,162,163,165 +0409_00039 26,50,53,54,66,72,74,76,84,85,86,89,90,91,92,93,95,97,99,105,108,110,112,113,116,117,122,127,131,133,136,139,140,141,142,143,144,145,146,148,149,150,151,152,154,156,157,158,159,160,161,162,163,164,165 +0409_00040 53,66,82,86,90,91,93,97,100,104,112,113,115,118,126,127,128,129,131,132,139,143,145,147,149,151,152,153,155,157,158,159,160,161,162,163,164,165 +0409_00041 23,74,85,86,93,100,106,110,113,114,115,117,122,123,126,127,141,142,143,148,149,152,153,154,155,156,157,158,159,160,161,162,163,164,165 +0409_00042 32,33,36,47,51,52,55,58,59,60,61,64,65,67,69,73,77,79,80,81,83,84,88,94,96,97,102,106,112,117,120,121,124,130,131,133,135,136,137,142,148,151,156,158,159,160,161,162,163,164,165 +0409_00043 19,75,83,85,89,93,96,97,98,105,108,111,116,121,122,123,126,127,128,129,132,136,137,140,143,145,146,147,148,149,150,152,154,156,157,158,159,160,161,162,163,164,165 +0409_00044 54,72,74,82,86,90,93,95,97,100,104,109,113,115,116,126,127,131,132,138,139,141,143,146,147,149,151,152,153,155,156,157,158,159,160,161,162,163,164,165 +0409_00045 25,32,33,51,55,58,59,60,61,64,65,67,69,73,77,80,81,84,88,94,97,98,102,106,112,117,120,121,124,125,130,131,133,135,136,137,142,145,148,149,151,156,158,159,160,161,162,163,164,165 +0409_00046 26,50,53,54,66,72,74,76,84,85,86,89,92,93,95,97,99,105,110,112,113,117,122,127,131,133,136,139,140,141,142,143,144,145,146,148,149,150,151,152,154,156,157,158,159,160,161,162,163,164,165 +0409_00047 37,38,65,75,77,79,80,83,85,89,92,93,95,96,97,98,105,106,110,113,117,120,121,122,127,136,137,141,142,143,144,148,149,150,154,156,158,159,160,161,162,163,164,165 +0409_00048 32,33,38,51,55,58,59,60,61,64,65,67,69,73,77,80,81,84,88,92,93,94,97,98,102,106,110,112,113,117,120,121,124,125,126,127,130,131,133,135,136,137,142,143,145,146,148,151,156,157,158,159,160,161,162,163,164,165 +0409_00049 66,75,80,85,86,92,93,95,97,98,100,108,110,111,112,114,116,117,118,121,122,123,126,128,129,132,133,135,136,137,138,140,141,142,145,146,147,148,149,153,154,155,156,157,158,159,160,161,162,163,164,165 +0409_00050 19,38,65,75,77,79,85,86,93,98,100,105,111,115,116,120,121,122,125,128,129,135,137,138,142,144,145,147,148,153,156,158,160,161,162,163,165 +0409_00051 38,62,65,74,77,79,80,83,85,86,92,93,96,97,98,105,110,111,116,117,120,121,122,125,132,137,141,142,144,145,148,149,150,154,155,156,158,160,161,162,163,164,165 +0409_00052 19,75,83,85,89,91,93,96,97,98,105,108,111,116,121,122,123,126,127,128,129,132,136,137,139,140,143,145,146,147,148,150,152,154,156,157,158,159,160,161,162,163,164,165 +0409_00053 19,38,65,77,79,82,85,86,91,98,100,104,105,111,120,121,122,125,128,129,135,137,138,142,144,145,147,148,151,153,156,158,161,162,163,165 +0409_00054 32,33,38,51,55,57,58,59,60,61,64,65,67,69,71,73,77,81,83,84,88,94,95,96,97,102,106,112,117,120,121,124,130,131,133,135,136,137,142,146,148,151,152,156,158,159,160,161,162,163,164,165 +0409_00055 26,50,65,75,76,80,83,85,86,90,91,92,93,96,97,98,99,100,105,110,111,114,115,116,117,120,121,122,128,129,137,138,141,142,145,148,149,151,153,154,155,156,158,160,161,162,163,164,165 +0409_00056 32,33,37,51,55,57,58,59,60,61,64,65,67,69,73,77,81,83,84,88,89,94,95,96,97,102,106,110,112,117,120,121,124,130,131,133,135,136,137,142,144,146,148,149,150,151,152,156,158,159,160,161,162,163,164,165 +0409_00057 32,33,38,51,52,55,58,59,60,61,64,65,67,69,73,77,79,81,84,88,92,93,94,95,97,98,102,106,110,112,113,117,120,121,124,125,126,127,130,131,133,135,136,137,142,143,145,146,148,151,156,157,158,159,160,161,162,163,164,165 +0409_00058 32,33,38,51,55,58,59,60,61,64,65,67,69,72,73,77,80,81,84,88,92,93,94,95,97,98,102,106,110,112,113,117,120,121,124,125,126,127,130,131,133,135,136,137,140,142,143,144,145,146,148,149,150,151,152,156,157,158,159,160,161,162,163,164,165 +0409_00059 66,74,85,86,90,91,93,97,100,104,112,113,115,118,122,126,127,128,129,132,139,141,143,145,147,148,149,152,153,155,157,158,159,160,161,162,163,164,165 +0409_00060 75,80,85,86,92,98,100,110,111,114,117,118,121,122,125,128,129,132,133,135,137,138,142,145,147,148,153,154,155,156,158,160,161,162,163,164,165 +0409_00061 57,66,72,74,82,83,89,90,91,93,96,98,100,101,104,105,108,111,112,113,116,118,120,121,126,127,128,129,131,132,137,139,140,141,143,144,145,146,147,149,150,151,152,153,156,157,158,159,160,161,162,163,164,165 +0409_00062 54,79,82,86,89,90,91,92,93,95,97,100,104,108,109,110,111,115,117,126,128,131,136,138,142,146,149,151,153,154,155,156,157,158,159,160,161,162,163,164,165 +0409_00063 45,62,66,75,76,83,85,93,96,99,108,111,112,115,116,121,122,125,137,141,145,148,149,150,156,158,160,161,162,163,165 +0409_00064 28,43,53,62,66,77,80,82,89,90,92,97,98,100,110,112,114,117,120,121,127,128,131,136,137,142,143,145,150,151,153,154,155,156,158,159,160,161,162,163,164,165 +0409_00065 54,72,74,82,90,95,97,100,104,105,109,113,116,125,126,127,131,132,138,139,143,145,149,151,152,153,155,156,157,158,159,160,161,162,163,164,165 +0409_00066 28,57,72,83,93,96,104,105,109,111,113,115,116,120,123,137,144,149,151,152,153,155,156,157,158,159,160,161,162,163,164,165 +0409_00067 54,57,66,72,74,75,85,86,89,90,91,93,95,97,98,100,104,108,111,112,114,115,116,120,121,122,123,126,127,131,132,133,137,139,140,141,142,143,145,146,148,149,150,152,153,154,155,156,157,158,159,160,161,163,164,165 +0409_00068 32,33,37,38,51,55,58,59,60,61,64,65,67,69,73,77,80,81,84,88,89,92,93,94,97,98,102,106,110,112,113,117,120,121,124,125,126,127,130,131,133,135,136,137,140,142,143,145,146,148,149,151,156,157,158,159,160,161,162,163,164,165 +0409_00069 19,50,57,74,76,85,86,93,99,100,105,109,111,113,115,116,122,125,137,138,144,145,147,148,149,152,153,155,157,158,160,161,162,163,164,165 +0409_00070 19,36,38,59,62,72,75,77,78,79,81,82,85,86,88,91,95,98,100,104,105,109,111,118,119,120,121,122,125,126,128,129,132,133,135,137,138,139,142,144,145,147,148,153,155,156,157,158,159,161,162,163,164,165 +0409_00071 26,50,53,54,66,72,74,76,84,85,86,89,92,93,95,97,99,105,110,112,113,117,122,127,131,133,136,139,140,141,142,143,144,145,146,148,149,150,151,152,154,156,157,158,159,160,161,162,163,164,165 +0409_00072 32,33,38,51,55,58,59,60,61,64,65,67,69,73,77,79,81,84,88,94,97,98,102,105,106,112,117,120,121,124,125,130,131,133,135,136,137,142,145,148,151,156,158,159,161,162,163,164,165 +0409_00073 34,66,85,86,88,90,91,96,99,100,101,105,108,111,112,114,115,116,118,122,123,126,127,128,129,132,136,138,139,140,141,143,146,147,148,149,150,152,153,154,155,157,158,159,160,161,163,164,165 +0409_00074 50,54,57,66,72,74,76,85,86,89,90,93,95,97,98,99,104,108,109,112,114,115,116,120,122,123,126,127,128,129,131,132,133,136,137,139,140,141,143,145,146,148,149,150,152,153,154,155,156,157,158,159,160,161,163,164,165 +0409_00075 66,74,85,86,93,108,111,112,114,115,116,122,125,129,132,141,145,148,149,152,154,155,156,158,160,161,162,163,164,165 +0409_00076 54,57,66,72,74,85,86,89,90,91,93,95,97,98,104,108,111,112,114,115,116,120,122,123,126,127,131,132,133,136,137,139,140,141,143,145,146,148,149,150,152,154,155,156,157,158,159,160,161,163,164,165 +0409_00077 19,74,75,80,85,86,93,100,105,108,111,115,116,118,121,122,125,128,135,137,138,142,144,145,147,148,149,153,155,156,158,160,161,162,163,165 +0409_00078 36,81,82,83,86,88,93,96,97,100,104,105,111,113,115,116,125,126,127,132,137,143,145,147,151,152,153,155,157,158,160,161,162,163,164,165 +0409_00079 19,37,75,77,84,85,97,105,106,110,117,121,122,125,127,132,135,136,137,142,143,144,145,148,151,152,154,156,158,159,161,162,163,164,165 +0409_00080 19,50,74,76,85,86,93,99,100,105,111,115,116,118,122,125,144,145,147,148,149,153,155,158,160,161,162,163,165 +0409_00081 19,50,76,82,86,93,99,100,104,105,111,115,116,118,125,144,145,147,151,153,155,158,160,161,162,163,165 +0409_00082 54,57,66,72,74,85,86,89,90,91,93,95,97,98,108,111,112,114,115,116,120,122,123,126,127,131,132,133,136,137,139,140,141,143,145,146,148,149,150,152,154,155,156,157,158,159,160,161,163,164,165 +0409_00083 36,50,75,76,81,83,85,86,88,90,91,96,97,98,99,100,111,118,120,121,122,123,128,129,137,138,139,144,147,148,149,150,153,154,155,157,158,159,160,161,162,163,164,165 +0409_00084 28,57,65,72,75,83,85,89,96,97,98,100,105,109,113,114,120,121,122,123,125,127,136,137,138,139,140,143,144,145,146,148,150,152,153,154,155,156,157,158,159,160,161,162,163,164,165 +0409_00085 19,37,75,77,84,85,99,105,106,110,117,121,122,125,135,137,142,144,145,148,151,154,156,158,161,162,163,164,165 +0409_00086 19,24,49,56,62,63,70,71,78,79,80,92,94,95,100,102,104,105,110,111,117,119,120,121,122,124,125,127,130,132,133,135,136,137,142,143,144,145,146,148,151,153,154,156,158,159,161,162,163,164,165 +0409_00087 19,36,38,47,62,75,77,78,79,80,81,83,85,86,88,93,96,98,100,105,111,115,116,118,119,120,121,122,129,133,135,137,138,142,144,145,147,148,149,151,153,156,158,160,161,162,163,165 +0409_00088 38,52,62,65,69,70,74,77,79,80,83,85,91,92,94,95,96,100,108,110,111,114,115,116,117,118,120,121,122,123,124,125,128,129,130,131,132,136,137,139,141,142,144,145,146,147,148,149,150,151,153,154,155,156,157,158,159,160,161,162,163,164,165 +0409_00089 26,50,66,76,96,99,105,108,112,115,116,118,127,128,129,132,136,141,143,145,147,149,150,152,154,159,160,163,164,165 +0409_00090 26,50,57,66,74,76,89,91,98,99,104,105,108,112,114,115,116,123,126,127,128,129,132,136,137,139,140,141,143,145,146,147,149,150,152,154,155,157,159,160,163,164,165 +0409_00091 8,11,19,36,47,54,66,74,79,81,83,84,85,88,92,95,96,97,105,110,112,113,117,120,121,122,123,127,131,133,136,137,139,140,142,143,146,148,149,150,151,152,154,156,157,158,159,160,161,162,163,164,165 diff --git a/processed_data/0409/0409_fingerprints_maccs_isomeric_success.tsv b/processed_data/0409/0409_fingerprints_maccs_isomeric_success.tsv new file mode 100644 index 000000000..62a18a988 --- /dev/null +++ b/processed_data/0409/0409_fingerprints_maccs_isomeric_success.tsv @@ -0,0 +1,92 @@ +id bits.on +0409_00001 25,32,33,43,51,55,58,59,60,61,64,67,73,77,78,81,84,88,94,97,102,106,112,117,119,124,130,131,133,135,136,142,148,151,156,158,159,161,162,163,164,165 +0409_00002 57,66,72,75,83,85,86,91,93,96,98,99,100,101,105,111,112,113,115,116,120,121,122,127,128,129,131,137,139,143,144,145,146,147,148,152,153,156,157,158,159,160,161,162,163,164,165 +0409_00003 32,33,51,55,58,59,60,61,64,67,69,73,75,79,81,82,83,84,85,86,88,89,90,91,92,93,94,96,97,100,102,106,108,110,111,112,113,114,116,117,118,121,122,124,126,127,128,129,130,131,136,137,138,140,142,143,144,146,147,148,149,150,151,152,153,154,155,156,157,158,159,160,161,162,163,164,165 +0409_00004 54,72,74,82,84,90,92,95,97,100,104,109,110,111,113,116,117,126,127,131,132,138,139,142,143,146,149,151,152,153,154,155,156,157,158,159,160,161,162,163,164,165 +0409_00005 21,24,38,43,45,49,56,57,63,70,71,74,76,77,79,82,83,85,86,88,90,91,93,94,95,96,97,99,100,102,104,108,111,115,119,122,124,128,129,130,131,132,137,138,141,142,146,147,148,149,151,152,153,155,156,158,159,160,161,162,164,165 +0409_00006 25,41,43,65,77,78,79,80,82,83,86,88,90,91,93,96,100,104,106,108,111,116,119,120,121,129,131,137,138,142,144,147,149,150,151,153,155,156,158,160,161,162,165 +0409_00007 54,84,95,131,139,151,152,156,157,158,160,161,162,163,164,165 +0409_00008 54,84,95,131,139,151,152,156,157,158,160,161,162,163,164,165 +0409_00009 57,66,72,75,83,85,86,91,93,96,98,99,100,101,105,111,112,113,115,116,120,121,122,126,127,128,129,137,139,143,144,145,146,147,148,149,152,153,156,157,158,159,160,161,162,163,164,165 +0409_00010 54,93,95,131,139,149,151,152,156,157,158,160,161,162,163,164,165 +0409_00011 57,66,72,75,83,85,86,89,90,91,93,95,96,98,100,101,104,105,108,111,112,113,115,116,118,120,121,122,126,127,128,129,132,137,139,140,143,144,145,146,147,148,149,152,153,154,156,157,158,159,160,161,162,163,164,165 +0409_00012 57,66,72,75,83,85,86,93,96,98,99,100,101,105,111,112,113,115,116,120,121,122,123,126,127,128,129,137,139,140,143,144,145,146,147,148,149,152,153,154,156,157,158,159,160,161,162,163,164,165 +0409_00013 92,110,113,117,127,131,133,135,139,143,151,152,154,156,157,158,159,160,161,162,163,164,165 +0409_00014 23,24,38,49,56,63,65,70,71,75,77,79,80,83,84,85,90,93,94,95,96,97,102,106,109,110,111,116,117,119,120,121,122,123,124,126,130,133,135,136,137,140,142,144,146,148,150,151,153,154,155,156,157,158,159,160,161,162,164,165 +0409_00015 74,82,84,90,91,100,104,108,115,123,131,132,139,149,151,153,154,155,157,158,159,160,161,164 +0409_00016 24,38,49,56,63,65,70,71,75,77,79,80,82,83,85,94,95,96,97,100,102,104,108,109,111,116,119,120,121,122,124,130,132,133,135,137,138,139,142,144,146,147,148,150,153,155,156,157,158,159,160,161,162,164,165 +0409_00017 25,32,33,51,55,58,59,60,61,64,65,67,69,73,77,80,81,84,88,94,97,98,102,106,112,117,120,121,124,125,130,131,133,135,136,137,142,145,148,151,156,158,159,161,162,163,164,165 +0409_00018 66,82,84,90,91,100,104,112,118,123,128,129,131,132,139,147,151,153,154,155,157,158,159,161,163,164,165 +0409_00019 84,104,111,115,151,155,156,158,160,161,162,163,165 +0409_00020 53,54,57,64,72,75,79,81,83,85,86,88,89,90,91,92,93,95,96,97,98,100,108,110,111,114,115,116,117,120,121,122,127,129,131,137,139,140,141,142,143,146,147,148,149,150,151,152,153,154,155,156,157,158,159,160,161,163,164,165 +0409_00021 51,55,58,59,60,61,64,67,73,75,79,81,82,83,84,85,86,88,89,90,91,92,93,96,97,100,102,108,110,111,112,113,114,116,117,118,121,122,124,126,127,128,129,130,131,132,133,135,136,137,138,140,141,142,143,144,146,147,148,149,150,151,152,153,154,155,156,157,158,159,160,161,162,163,164,165 +0409_00022 25,38,53,65,72,77,80,84,89,90,93,98,106,113,120,121,125,126,127,131,133,135,137,141,142,143,144,145,146,149,150,151,152,155,156,157,158,159,160,161,162,163,164,165 +0409_00023 32,33,36,47,51,55,58,59,60,61,64,65,67,69,73,77,81,83,84,88,94,96,97,102,106,112,117,120,121,124,130,131,133,135,136,137,142,148,151,156,158,159,161,162,163,164,165 +0409_00024 93,104,111,115,116,149,151,155,156,158,160,161,162,163,165 +0409_00025 75,79,83,84,85,90,91,92,95,96,100,108,110,111,114,117,118,121,122,127,128,129,132,136,137,142,143,147,148,150,151,153,154,155,156,158,159,160,161,164,165 +0409_00026 28,57,72,83,84,96,104,105,109,111,113,115,120,123,137,144,151,152,153,155,156,157,158,159,160,161,162,163,164,165 +0409_00027 32,33,38,51,55,58,59,60,61,64,65,67,69,73,77,81,84,88,94,97,98,102,106,112,117,121,124,125,130,131,133,135,136,137,142,145,148,151,156,158,159,161,162,163,164,165 +0409_00028 28,57,72,82,83,96,100,104,105,108,109,111,113,114,115,116,120,123,129,137,138,144,149,151,152,153,155,156,157,158,159,160,161,162,163,164,165 +0409_00029 79,85,86,91,92,95,100,104,110,111,114,116,117,122,132,133,135,138,141,142,144,148,149,150,151,153,154,155,156,158,160,161,162,163,164,165 +0409_00030 25,32,33,51,55,58,59,60,61,64,65,67,69,73,77,80,81,84,88,94,97,98,102,106,112,117,120,121,124,125,130,131,133,135,136,137,142,145,148,151,156,158,159,160,161,162,163,164,165 +0409_00031 37,38,65,75,77,79,80,83,85,89,92,93,95,96,97,98,105,106,110,113,117,120,121,122,127,136,137,142,143,144,148,149,150,151,154,156,158,159,160,161,162,163,164,165 +0409_00032 8,11,36,45,47,50,54,76,79,81,84,85,88,91,92,95,97,98,99,101,105,110,115,117,120,121,122,123,127,131,133,136,137,139,140,142,143,145,146,148,150,151,153,154,156,157,158,159,160,161,162,163,164,165 +0409_00033 19,38,65,75,77,79,85,86,91,93,95,98,100,105,111,113,115,116,120,121,122,125,127,128,129,135,137,138,139,142,143,144,145,147,148,152,153,156,157,158,160,161,162,163,164,165 +0409_00034 32,33,51,55,57,58,59,60,61,64,65,67,69,71,73,79,80,81,83,84,88,89,92,94,96,97,102,106,110,112,117,120,121,124,130,131,133,135,136,137,142,144,146,148,149,150,151,156,158,159,160,161,162,163,164,165 +0409_00035 62,66,74,85,86,90,91,93,97,100,104,108,112,113,115,118,122,126,127,128,129,132,139,141,143,145,147,148,149,150,152,153,155,157,158,159,160,161,162,163,164,165 +0409_00036 80,82,85,86,91,92,98,100,104,110,111,114,117,118,121,122,128,129,132,133,135,137,138,142,145,147,148,151,153,154,155,156,158,160,161,162,163,164,165 +0409_00037 57,66,72,75,83,85,86,93,96,98,99,100,101,105,111,112,113,115,116,120,121,122,123,126,127,128,129,136,137,140,141,143,144,145,146,147,148,149,152,153,154,156,157,158,159,160,161,162,163,164,165 +0409_00038 25,38,53,62,65,77,79,80,84,98,105,106,120,121,125,131,133,135,137,142,144,145,150,151,156,158,161,162,163,165 +0409_00039 26,50,53,54,66,72,74,76,84,85,86,89,90,91,92,93,95,97,99,105,108,110,112,113,116,117,122,127,131,133,136,139,140,141,142,143,144,145,146,148,149,150,151,152,154,156,157,158,159,160,161,162,163,164,165 +0409_00040 53,66,82,86,90,91,93,97,100,104,112,113,115,118,126,127,128,129,131,132,139,143,145,147,149,151,152,153,155,157,158,159,160,161,162,163,164,165 +0409_00041 23,74,85,86,93,100,106,110,113,114,115,117,122,123,126,127,141,142,143,148,149,152,153,154,155,156,157,158,159,160,161,162,163,164,165 +0409_00042 32,33,36,47,51,52,55,58,59,60,61,64,65,67,69,73,77,79,80,81,83,84,88,94,96,97,102,106,112,117,120,121,124,130,131,133,135,136,137,142,148,151,156,158,159,160,161,162,163,164,165 +0409_00043 19,75,83,85,89,93,96,97,98,105,108,111,116,121,122,123,126,127,128,129,132,136,137,140,143,145,146,147,148,149,150,152,154,156,157,158,159,160,161,162,163,164,165 +0409_00044 54,72,74,82,86,90,93,95,97,100,104,109,113,115,116,126,127,131,132,138,139,141,143,146,147,149,151,152,153,155,156,157,158,159,160,161,162,163,164,165 +0409_00045 25,32,33,51,55,58,59,60,61,64,65,67,69,73,77,80,81,84,88,94,97,98,102,106,112,117,120,121,124,125,130,131,133,135,136,137,142,145,148,149,151,156,158,159,160,161,162,163,164,165 +0409_00046 26,50,53,54,66,72,74,76,84,85,86,89,92,93,95,97,99,105,110,112,113,117,122,127,131,133,136,139,140,141,142,143,144,145,146,148,149,150,151,152,154,156,157,158,159,160,161,162,163,164,165 +0409_00047 37,38,65,75,77,79,80,83,85,89,92,93,95,96,97,98,105,106,110,113,117,120,121,122,127,136,137,141,142,143,144,148,149,150,154,156,158,159,160,161,162,163,164,165 +0409_00048 32,33,38,51,55,58,59,60,61,64,65,67,69,73,77,80,81,84,88,92,93,94,97,98,102,106,110,112,113,117,120,121,124,125,126,127,130,131,133,135,136,137,142,143,145,146,148,151,156,157,158,159,160,161,162,163,164,165 +0409_00049 66,75,80,85,86,92,93,95,97,98,100,108,110,111,112,114,116,117,118,121,122,123,126,128,129,132,133,135,136,137,138,140,141,142,145,146,147,148,149,153,154,155,156,157,158,159,160,161,162,163,164,165 +0409_00050 19,38,65,75,77,79,85,86,93,98,100,105,111,115,116,120,121,122,125,128,129,135,137,138,142,144,145,147,148,153,156,158,160,161,162,163,165 +0409_00051 38,62,65,74,77,79,80,83,85,86,92,93,96,97,98,105,110,111,116,117,120,121,122,125,132,137,141,142,144,145,148,149,150,154,155,156,158,160,161,162,163,164,165 +0409_00052 19,75,83,85,89,91,93,96,97,98,105,108,111,116,121,122,123,126,127,128,129,132,136,137,139,140,143,145,146,147,148,150,152,154,156,157,158,159,160,161,162,163,164,165 +0409_00053 19,38,65,77,79,82,85,86,91,98,100,104,105,111,120,121,122,125,128,129,135,137,138,142,144,145,147,148,151,153,156,158,161,162,163,165 +0409_00054 32,33,38,51,55,57,58,59,60,61,64,65,67,69,71,73,77,81,83,84,88,94,95,96,97,102,106,112,117,120,121,124,130,131,133,135,136,137,142,146,148,151,152,156,158,159,160,161,162,163,164,165 +0409_00055 26,50,65,75,76,80,83,85,86,90,91,92,93,96,97,98,99,100,105,110,111,114,115,116,117,120,121,122,128,129,137,138,141,142,145,148,149,151,153,154,155,156,158,160,161,162,163,164,165 +0409_00056 32,33,37,51,55,57,58,59,60,61,64,65,67,69,73,77,81,83,84,88,89,94,95,96,97,102,106,110,112,117,120,121,124,130,131,133,135,136,137,142,144,146,148,149,150,151,152,156,158,159,160,161,162,163,164,165 +0409_00057 32,33,38,51,52,55,58,59,60,61,64,65,67,69,73,77,79,81,84,88,92,93,94,95,97,98,102,106,110,112,113,117,120,121,124,125,126,127,130,131,133,135,136,137,142,143,145,146,148,151,156,157,158,159,160,161,162,163,164,165 +0409_00058 32,33,38,51,55,58,59,60,61,64,65,67,69,72,73,77,80,81,84,88,92,93,94,95,97,98,102,106,110,112,113,117,120,121,124,125,126,127,130,131,133,135,136,137,140,142,143,144,145,146,148,149,150,151,152,156,157,158,159,160,161,162,163,164,165 +0409_00059 66,74,85,86,90,91,93,97,100,104,112,113,115,118,122,126,127,128,129,132,139,141,143,145,147,148,149,152,153,155,157,158,159,160,161,162,163,164,165 +0409_00060 75,80,85,86,92,98,100,110,111,114,117,118,121,122,125,128,129,132,133,135,137,138,142,145,147,148,153,154,155,156,158,160,161,162,163,164,165 +0409_00061 57,66,72,74,82,83,89,90,91,93,96,98,100,101,104,105,108,111,112,113,116,118,120,121,126,127,128,129,131,132,137,139,140,141,143,144,145,146,147,149,150,151,152,153,156,157,158,159,160,161,162,163,164,165 +0409_00062 54,79,82,86,89,90,91,92,93,95,97,100,104,108,109,110,111,115,117,126,128,131,136,138,142,146,149,151,153,154,155,156,157,158,159,160,161,162,163,164,165 +0409_00063 45,62,66,75,76,83,85,93,96,99,108,111,112,115,116,121,122,125,137,141,145,148,149,150,156,158,160,161,162,163,165 +0409_00064 28,43,53,62,66,77,80,82,89,90,92,97,98,100,110,112,114,117,120,121,127,128,131,136,137,142,143,145,150,151,153,154,155,156,158,159,160,161,162,163,164,165 +0409_00065 54,72,74,82,90,95,97,100,104,105,109,113,116,125,126,127,131,132,138,139,143,145,149,151,152,153,155,156,157,158,159,160,161,162,163,164,165 +0409_00066 28,57,72,83,93,96,104,105,109,111,113,115,116,120,123,137,144,149,151,152,153,155,156,157,158,159,160,161,162,163,164,165 +0409_00067 54,57,66,72,74,75,85,86,89,90,91,93,95,97,98,100,104,108,111,112,114,115,116,120,121,122,123,126,127,131,132,133,137,139,140,141,142,143,145,146,148,149,150,152,153,154,155,156,157,158,159,160,161,163,164,165 +0409_00068 32,33,37,38,51,55,58,59,60,61,64,65,67,69,73,77,80,81,84,88,89,92,93,94,97,98,102,106,110,112,113,117,120,121,124,125,126,127,130,131,133,135,136,137,140,142,143,145,146,148,149,151,156,157,158,159,160,161,162,163,164,165 +0409_00069 19,50,57,74,76,85,86,93,99,100,105,109,111,113,115,116,122,125,137,138,144,145,147,148,149,152,153,155,157,158,160,161,162,163,164,165 +0409_00070 19,36,38,59,62,72,75,77,78,79,81,82,85,86,88,91,95,98,100,104,105,109,111,118,119,120,121,122,125,126,128,129,132,133,135,137,138,139,142,144,145,147,148,153,155,156,157,158,159,161,162,163,164,165 +0409_00071 26,50,53,54,66,72,74,76,84,85,86,89,92,93,95,97,99,105,110,112,113,117,122,127,131,133,136,139,140,141,142,143,144,145,146,148,149,150,151,152,154,156,157,158,159,160,161,162,163,164,165 +0409_00072 32,33,38,51,55,58,59,60,61,64,65,67,69,73,77,79,81,84,88,94,97,98,102,105,106,112,117,120,121,124,125,130,131,133,135,136,137,142,145,148,151,156,158,159,161,162,163,164,165 +0409_00073 34,66,85,86,88,90,91,96,99,100,101,105,108,111,112,114,115,116,118,122,123,126,127,128,129,132,136,138,139,140,141,143,146,147,148,149,150,152,153,154,155,157,158,159,160,161,163,164,165 +0409_00074 50,54,57,66,72,74,76,85,86,89,90,93,95,97,98,99,104,108,109,112,114,115,116,120,122,123,126,127,128,129,131,132,133,136,137,139,140,141,143,145,146,148,149,150,152,153,154,155,156,157,158,159,160,161,163,164,165 +0409_00075 66,74,85,86,93,108,111,112,114,115,116,122,125,129,132,141,145,148,149,152,154,155,156,158,160,161,162,163,164,165 +0409_00076 54,57,66,72,74,85,86,89,90,91,93,95,97,98,104,108,111,112,114,115,116,120,122,123,126,127,131,132,133,136,137,139,140,141,143,145,146,148,149,150,152,154,155,156,157,158,159,160,161,163,164,165 +0409_00077 19,74,75,80,85,86,93,100,105,108,111,115,116,118,121,122,125,128,135,137,138,142,144,145,147,148,149,153,155,156,158,160,161,162,163,165 +0409_00078 36,81,82,83,86,88,93,96,97,100,104,105,111,113,115,116,125,126,127,132,137,143,145,147,151,152,153,155,157,158,160,161,162,163,164,165 +0409_00079 19,37,75,77,84,85,97,105,106,110,117,121,122,125,127,132,135,136,137,142,143,144,145,148,151,152,154,156,158,159,161,162,163,164,165 +0409_00080 19,50,74,76,85,86,93,99,100,105,111,115,116,118,122,125,144,145,147,148,149,153,155,158,160,161,162,163,165 +0409_00081 19,50,76,82,86,93,99,100,104,105,111,115,116,118,125,144,145,147,151,153,155,158,160,161,162,163,165 +0409_00082 54,57,66,72,74,85,86,89,90,91,93,95,97,98,108,111,112,114,115,116,120,122,123,126,127,131,132,133,136,137,139,140,141,143,145,146,148,149,150,152,154,155,156,157,158,159,160,161,163,164,165 +0409_00083 36,50,75,76,81,83,85,86,88,90,91,96,97,98,99,100,111,118,120,121,122,123,128,129,137,138,139,144,147,148,149,150,153,154,155,157,158,159,160,161,162,163,164,165 +0409_00084 28,57,65,72,75,83,85,89,96,97,98,100,105,109,113,114,120,121,122,123,125,127,136,137,138,139,140,143,144,145,146,148,150,152,153,154,155,156,157,158,159,160,161,162,163,164,165 +0409_00085 19,37,75,77,84,85,99,105,106,110,117,121,122,125,135,137,142,144,145,148,151,154,156,158,161,162,163,164,165 +0409_00086 19,24,49,56,62,63,70,71,78,79,80,92,94,95,100,102,104,105,110,111,117,119,120,121,122,124,125,127,130,132,133,135,136,137,142,143,144,145,146,148,151,153,154,156,158,159,161,162,163,164,165 +0409_00087 19,36,38,47,62,75,77,78,79,80,81,83,85,86,88,93,96,98,100,105,111,115,116,118,119,120,121,122,129,133,135,137,138,142,144,145,147,148,149,151,153,156,158,160,161,162,163,165 +0409_00088 38,52,62,65,69,70,74,77,79,80,83,85,91,92,94,95,96,100,108,110,111,114,115,116,117,118,120,121,122,123,124,125,128,129,130,131,132,136,137,139,141,142,144,145,146,147,148,149,150,151,153,154,155,156,157,158,159,160,161,162,163,164,165 +0409_00089 26,50,66,76,96,99,105,108,112,115,116,118,127,128,129,132,136,141,143,145,147,149,150,152,154,159,160,163,164,165 +0409_00090 26,50,57,66,74,76,89,91,98,99,104,105,108,112,114,115,116,123,126,127,128,129,132,136,137,139,140,141,143,145,146,147,149,150,152,154,155,157,159,160,163,164,165 +0409_00091 8,11,19,36,47,54,66,74,79,81,83,84,85,88,92,95,96,97,105,110,112,113,117,120,121,122,123,127,131,133,136,137,139,140,142,143,146,148,149,150,151,152,154,156,157,158,159,160,161,162,163,164,165 diff --git a/processed_data/0409/0409_fingerprints_pubchem_canonical_success.tsv b/processed_data/0409/0409_fingerprints_pubchem_canonical_success.tsv new file mode 100644 index 000000000..0334d8439 --- /dev/null +++ b/processed_data/0409/0409_fingerprints_pubchem_canonical_success.tsv @@ -0,0 +1,92 @@ +id bits.on +0409_00001 10,11,15,16,17,19,20,34,179,180,256,284,285,286,294,300,306,333,341,345,352,354,356,371,372,376,377,378,384,385,394,415,417,419,435,438,442,447,450,451,458,460,465,466,471,484,491,503,517,521,525,532,533,546,547,550,553,557,565,571,579,583,585,593,596,600,601,604,608,609,619,634,635,641,644,661,665,666,669,678,679,680,684,726,789 +0409_00002 10,11,12,13,15,19,20,144,150,179,180,181,182,183,186,190,193,200,256,284,285,286,287,309,333,334,335,336,339,340,341,342,345,346,347,352,353,356,357,366,367,371,372,375,382,383,385,391,392,406,407,417,431,435,442,447,471,477,491,499,517,521,525,541,542,543,545,549,553,557,565,566,568,571,572,574,575,579,583,585,590,591,593,595,596,600,604,605,607,608,609,614,615,618,619,620,621,627,631,632,633,635,638,641,642,652,656,657,661,663,664,665,667,668,669,678,679,680,681,683,684,689,690,691,692,697,698,699,700,702,703,704,709,710,711,712,713,715,736,756,757,762,777,778,780,798,799,801,819,820,822,825 +0409_00003 10,11,12,15,16,19,20,21,34,144,146,147,179,180,256,284,285,286,287,294,300,306,333,334,339,341,342,345,346,352,353,354,356,357,366,367,371,372,375,382,383,384,385,391,392,393,394,406,415,417,421,431,435,440,442,444,447,452,458,460,465,466,471,477,484,491,494,499,517,521,525,529,532,533,536,541,542,543,549,550,553,554,557,565,566,570,571,574,575,579,580,582,583,585,590,593,595,596,598,600,604,605,607,608,609,612,614,619,620,624,626,627,629,634,635,638,639,641,642,643,644,646,647,652,656,657,661,665,667,669,672,673,678,679,680,681,684,685,689,690,693,699,705,709,710,711,721,737,757,784,800,820 +0409_00004 10,11,12,15,16,19,20,179,180,256,284,285,286,287,300,309,333,334,339,340,341,342,345,346,347,352,353,356,357,366,367,371,372,375,382,383,385,391,393,394,406,407,417,421,431,435,440,442,444,447,452,471,477,491,499,517,521,525,529,536,541,542,543,549,553,557,565,566,567,568,571,572,574,575,579,580,583,585,590,593,595,596,598,600,604,605,607,608,609,614,615,619,620,621,627,633,635,638,639,641,642,644,652,656,657,660,661,663,664,665,667,669,678,679,680,681,684,685,689,690,693,697,705,709,710,711,715,778 +0409_00005 10,11,12,15,16,17,19,20,34,144,147,256,257,284,285,286,287,294,300,302,333,342,345,346,350,352,353,354,356,366,369,371,372,375,376,382,385,391,392,393,394,396,402,406,410,413,417,421,424,433,435,442,444,446,447,450,455,456,465,471,477,491,494,499,503,508,517,521,525,529,536,537,541,542,543,549,550,553,554,557,561,565,566,567,571,574,575,579,580,583,585,587,590,593,595,596,598,600,603,604,605,607,608,609,614,615,616,620,621,624,627,629,633,634,635,637,638,641,642,644,652,655,656,659,660,661,665,667,669,672,673,678,679,680,681,684,685,692,696,703 +0409_00006 10,11,12,15,16,17,34,144,146,147,256,257,284,285,286,294,300,333,341,345,346,350,352,354,356,358,359,366,369,374,375,376,377,380,388,390,391,393,394,397,400,401,404,413,417,419,420,432,438,442,443,448,450,451,454,473,483,485,486,488,489,492,496,500,505,507,508,520,522,524,525,528,529,539,540,541,546,548,561,570,573,586,587,597,612,614,637,644,655,658,659,675 +0409_00007 10,11,12,15,19,179,180,256,284,285,286,287,300,309,333,334,339,340,341,342,345,346,347,352,353,356,357,366,367,371,372,375,385,394,407,417,431,435,442,447,471,491,517,521,525,529,549,553,557,565,567,571,572,574,575,579,583,585,593,596,600,604,608,609,618,619,620,635,638,641,642,644,656,661,665,668,669,678,679,680,681,684,689,690,697,699,709,710,711 +0409_00008 10,11,12,15,19,179,180,256,284,285,286,287,300,309,333,334,339,340,341,342,345,346,347,352,353,356,357,366,367,371,372,375,385,394,407,417,431,435,442,447,471,491,517,521,525,529,549,553,557,565,567,571,572,574,575,579,583,585,593,596,600,604,608,609,618,619,620,635,638,641,642,644,656,661,665,668,669,678,679,680,681,684,689,690,697,699,709,710,711 +0409_00009 10,11,12,13,15,19,20,144,150,179,180,181,182,183,186,190,193,200,256,284,285,286,287,309,333,334,335,336,339,340,341,342,345,346,347,352,353,356,357,366,367,371,372,375,382,383,385,391,392,406,407,417,431,435,442,447,471,477,491,499,517,521,525,541,542,543,545,549,553,557,565,566,568,571,572,574,575,579,583,585,590,593,595,596,600,604,605,607,608,609,614,615,618,619,620,621,627,631,633,635,638,641,642,652,656,657,661,663,664,665,667,668,669,678,679,680,681,683,684,689,690,691,692,697,698,699,700,701,702,703,704,709,710,711,712,713,715,736,756,757,762,777,778,780,798,799,801,819,820,822,825 +0409_00010 10,11,12,15,19,179,180,256,284,285,286,287,300,309,333,334,339,340,341,342,345,346,347,352,353,356,357,366,367,371,372,375,385,391,393,394,407,417,431,435,442,447,471,491,517,521,525,529,541,549,553,557,565,567,571,572,574,575,579,583,585,593,596,600,604,608,609,614,618,619,620,635,638,641,642,644,656,660,661,665,668,669,678,679,680,681,684,689,690,697,699,709,710,711 +0409_00011 10,11,12,13,15,19,20,21,144,150,179,180,181,182,183,186,187,193,200,256,284,285,286,287,309,333,334,335,338,339,340,341,342,345,346,347,352,353,356,357,366,367,371,372,375,382,383,385,391,392,406,407,417,421,431,433,435,442,444,447,463,471,477,491,499,517,521,525,536,538,541,542,543,545,549,553,557,565,566,567,568,571,574,575,579,580,583,585,590,593,595,596,600,604,605,606,607,608,609,614,615,618,619,620,621,627,631,633,635,638,640,641,642,652,656,657,660,661,663,665,667,669,678,679,680,681,682,683,684,685,687,689,690,691,692,693,694,696,697,698,699,700,701,702,703,704,705,706,708,709,710,711,712,713,715,736,756,757,762,777,778,780,798,799,801,804,819,820,822,825,827 +0409_00012 10,11,12,13,15,19,20,21,144,150,179,180,181,182,183,186,190,193,200,256,284,285,286,287,309,333,334,335,336,339,340,341,342,345,346,347,352,353,356,357,366,367,371,372,375,381,382,383,385,391,392,406,407,417,421,431,435,441,442,444,447,453,471,477,491,499,517,521,525,541,542,543,545,549,553,557,565,566,568,571,574,575,579,583,585,590,591,593,595,596,600,604,605,607,608,609,614,615,618,619,620,621,627,631,632,633,635,638,641,642,652,656,657,661,663,664,665,667,668,669,678,679,680,681,683,684,689,690,691,692,697,698,699,700,701,702,703,704,709,710,711,712,713,715,736,756,757,762,777,778,780,798,799,801,819,820,822,825 +0409_00013 10,11,12,15,19,20,179,180,256,284,285,286,287,300,309,333,341,342,345,352,353,356,371,372,375,377,378,382,383,385,391,393,394,407,417,421,435,438,440,442,444,447,450,452,465,471,491,496,499,503,517,521,525,542,543,546,547,549,550,553,557,565,571,574,575,579,583,585,586,591,593,596,600,601,604,607,608,609,614,618,619,620,629,634,635,638,641,642,644,646,652,656,657,658,661,665,666,668,669,678,679,680,681,683,684,690,722,785 +0409_00014 10,11,15,16,17,19,20,21,144,146,147,256,257,284,285,286,287,300,302,345,346,347,352,353,359,360,366,367,371,373,374,375,376,377,379,380,381,388,390,391,392,394,396,397,398,402,404,406,417,419,421,424,436,439,443,446,447,448,450,451,452,453,454,455,456,462,473,483,485,486,488,492,496,500,503,505,507,515,520,522,540,541,547,548,559,560,561,567,570,573,597,612,613,616,637,649,655,657,660,675 +0409_00015 10,11,12,15,19,20,284,285,286,287,300,309,333,334,336,345,346,352,353,366,375,381,394,407,421,441,444,453,529,536,580,583,593,618,638,644,680,681,683,684,685,686,690,693,700,709,710,711 +0409_00016 10,11,15,16,19,20,144,146,147,256,257,284,285,286,287,302,309,345,346,347,352,353,359,360,366,367,371,373,374,375,376,377,379,380,388,390,391,392,396,397,398,402,404,407,417,419,424,436,439,443,446,447,448,450,451,454,455,456,473,483,485,486,488,492,496,500,503,505,507,515,520,522,540,541,547,548,559,561,567,570,572,573,597,612,637,649,655,657,660,675 +0409_00017 10,11,12,15,16,17,19,20,34,179,180,181,182,186,256,257,258,284,285,286,294,300,306,333,341,345,346,352,354,356,359,366,371,372,373,374,376,377,378,380,384,385,388,390,391,394,397,404,415,417,419,435,436,438,442,443,446,447,448,450,451,454,458,460,465,466,471,473,483,484,485,488,491,492,496,503,505,507,517,520,521,522,524,525,531,532,533,539,540,541,546,547,550,553,556,557,561,565,571,573,577,579,583,585,586,593,594,596,597,600,601,602,604,608,609,614,619,622,629,634,635,637,641,644,655,658,661,665,666,669,675,678,679,680,684,726,789 +0409_00018 10,11,12,15,19,20,179,180,284,285,286,287,300,309,333,334,335,345,346,352,353,366,381,394,407,421,441,444,453,529,536,580,583,593,618,638,680,681,683,684,685,686,689,690,693,697,698,699,705,709,710,711,712 +0409_00019 10,11,12,15,179,180,256,284,285,286,300,333,334,339,341,345,346,352,356,357,366,371,372,375,385,394,417,431,435,442,447,471,491,517,521,525,529,553,557,565,571,579,583,585,593,596,600,604,608,609,619,635,641,644,661,665,669,678,679,680,684,689,697,709,710,711 +0409_00020 10,11,12,13,15,16,19,20,21,34,144,146,147,179,182,284,285,286,287,294,300,309,333,334,336,339,340,341,342,345,346,347,350,352,353,354,366,367,369,375,391,392,393,394,406,407,413,421,440,444,452,508,529,536,537,541,567,568,570,572,580,583,587,593,603,612,614,615,616,618,638,639,640,644,646,647,657,660,663,664,680,681,682,683,684,685,689,690,691,692,693,696,697,699,702,703,704,705,709,710,711 +0409_00021 10,11,12,13,15,16,19,20,21,34,144,146,147,179,180,256,284,285,286,287,294,300,333,334,339,341,342,345,346,350,352,353,354,356,357,366,367,369,371,372,375,377,378,382,383,384,385,391,392,393,394,406,413,415,417,421,431,435,438,440,442,444,447,450,452,458,460,465,466,471,477,491,494,499,501,503,508,521,525,529,532,533,534,536,541,542,543,546,547,549,550,553,554,557,565,566,570,571,574,575,579,580,582,583,585,587,590,593,595,596,598,601,604,605,607,608,609,612,614,619,620,624,626,627,629,634,635,638,639,641,642,643,644,646,647,652,653,656,657,659,661,665,666,667,669,672,673,678,679,680,681,684,685,689,690,692,693,696,699,704,705,708,709,710,711,717,721,737,743,757,768,780,784,800,806,820,831 +0409_00022 10,11,12,15,16,17,19,20,179,180,181,182,186,256,257,258,284,285,286,287,300,333,334,342,345,346,352,353,356,357,359,366,367,371,372,373,374,375,376,377,379,380,382,383,385,388,390,391,394,397,404,406,417,419,431,435,436,439,442,443,446,447,448,450,451,454,465,471,473,477,483,485,488,491,492,496,499,505,507,520,521,522,524,525,531,539,541,542,543,545,546,549,550,553,556,557,561,565,566,568,571,573,574,575,576,577,579,583,585,586,590,593,594,595,596,597,600,602,604,605,607,609,614,619,620,622,627,629,631,635,637,638,640,641,642,652,654,655,656,658,661,663,665,666,667,669,675,678,679,680,681,684,689,690,691,697,698,699,700,701,702,709,710,711,715,736,741,762,778,799,804,825 +0409_00023 10,11,12,15,16,19,20,34,35,144,146,147,179,180,256,257,258,284,285,286,294,300,306,333,341,345,346,350,352,354,356,359,366,369,371,372,373,374,376,377,378,380,384,385,388,391,394,397,404,413,415,417,419,422,435,436,438,442,443,446,447,448,450,451,454,458,460,465,466,471,473,474,475,476,481,483,484,485,488,490,491,492,496,501,503,507,508,509,512,514,517,521,522,525,532,533,534,540,541,546,547,550,553,557,561,565,571,579,583,585,593,596,600,601,604,608,609,619,634,635,641,644,655,661,665,666,669,675,678,679,680,684,726,789 +0409_00024 10,11,12,15,179,180,256,284,285,286,300,333,334,339,341,345,346,352,356,357,366,371,372,375,385,391,393,394,417,431,435,442,447,471,491,517,521,525,529,541,553,557,565,571,579,583,585,593,596,600,604,608,609,614,619,635,641,644,661,665,669,678,679,680,684,689,697,709,710,711 +0409_00025 10,11,12,15,16,19,20,144,146,147,284,285,286,287,300,333,339,341,345,346,352,353,366,375,391,392,394,421,440,444,452,536,537,541,570,580,593,603,612,614,644,646,647,657,686 +0409_00026 10,11,12,15,19,20,144,150,179,180,256,284,285,286,287,300,333,334,339,341,342,345,346,352,353,356,357,366,367,368,371,372,375,381,382,383,385,394,406,417,431,435,442,447,471,477,491,499,517,521,525,529,542,543,545,549,553,557,564,565,566,568,571,574,575,579,583,585,590,593,595,596,600,604,605,607,608,609,611,619,620,627,631,635,638,641,642,644,652,656,661,662,663,665,667,669,678,679,680,681,684,689,690,692,697,699,700,704,709,710,711,715,736,762,778,799,825 +0409_00027 10,11,12,15,16,19,20,34,179,180,181,182,186,256,257,258,284,285,286,294,300,306,333,341,345,346,352,354,356,359,366,371,372,373,374,376,377,378,379,380,384,385,388,391,394,397,404,415,417,419,435,436,438,439,442,443,446,447,448,450,451,454,458,460,465,466,471,473,483,484,485,488,491,492,496,503,507,517,521,522,524,525,531,532,533,539,540,541,546,547,550,553,556,557,561,565,571,577,578,579,583,585,586,593,596,600,601,604,608,609,614,619,629,634,635,641,644,655,657,658,661,665,666,669,675,678,679,680,684,726,789 +0409_00028 10,11,12,15,19,20,144,150,179,180,256,284,285,286,287,300,333,334,339,341,342,345,346,352,353,356,357,366,367,368,371,372,375,381,382,383,385,391,393,394,406,417,431,435,442,447,471,477,491,499,517,521,525,529,541,542,543,545,549,553,557,564,565,566,568,571,574,575,579,583,585,590,593,595,596,600,604,605,607,608,609,611,614,619,620,627,631,635,638,641,642,644,652,656,657,661,662,663,665,667,669,678,679,680,681,684,689,690,692,697,699,700,703,704,709,710,711,715,736,762,778,799,825 +0409_00029 10,11,12,15,16,19,179,180,256,284,285,286,287,300,333,334,341,345,346,352,353,356,357,366,371,372,375,377,378,385,391,392,393,394,417,421,431,435,438,440,442,444,447,450,452,465,471,491,496,517,521,525,537,541,546,550,553,557,565,570,571,579,583,585,586,593,596,600,601,603,604,608,609,612,614,619,629,634,635,641,644,646,657,658,661,665,666,669,678,679,680,684,689,698,709,710,711,735,759,798,822 +0409_00030 10,11,12,15,16,17,19,20,34,179,180,181,182,186,256,257,258,284,285,286,294,300,306,333,341,345,346,352,354,356,358,359,366,371,372,373,374,375,376,377,378,380,384,385,388,390,391,394,397,404,415,417,419,432,435,436,438,442,443,446,447,448,450,451,454,458,460,465,466,471,473,483,484,485,488,491,492,496,503,505,507,517,520,521,522,524,525,531,532,533,539,540,541,546,547,550,553,556,557,561,565,571,573,577,579,583,585,586,593,594,596,597,600,601,602,604,608,609,614,619,622,629,634,635,637,641,644,655,658,661,665,666,669,675,678,679,680,684,726,789 +0409_00031 10,11,15,16,17,19,20,144,146,147,179,181,182,256,257,258,259,284,285,286,287,300,333,341,352,353,356,358,359,360,366,374,375,376,377,378,379,380,382,385,387,388,389,390,391,392,393,394,397,398,400,401,404,417,419,421,432,438,439,440,442,443,444,448,450,451,452,454,465,473,483,485,486,488,489,492,494,495,496,500,505,507,520,522,524,528,529,531,536,537,539,541,546,548,550,554,556,561,570,573,581,586,594,597,602,603,612,614,622,625,629,637,646,647,648,651,655,658,674,675 +0409_00032 10,11,12,13,15,16,19,20,21,34,130,132,133,179,180,184,185,186,256,284,285,286,287,294,300,309,333,334,339,341,345,346,350,352,353,354,356,357,366,369,371,372,375,381,385,391,392,393,394,407,413,417,421,431,435,438,440,441,442,444,447,450,452,453,465,471,490,491,508,517,521,525,529,536,537,541,550,553,554,557,565,567,570,571,574,579,580,581,583,585,587,593,596,598,600,603,604,608,609,612,614,619,620,634,635,641,644,646,647,657,659,660,661,665,668,669,672,678,679,680,684,685,689,693,697,705,709,710,711 +0409_00033 10,11,12,13,15,16,19,179,180,181,182,186,188,189,193,214,219,220,256,257,258,284,285,286,287,309,333,334,339,341,342,345,346,352,353,356,357,359,366,371,372,373,374,375,376,377,379,380,382,383,385,388,391,392,397,404,407,417,419,431,435,436,439,442,443,446,447,448,450,451,454,462,465,471,473,483,485,488,491,492,496,498,499,507,517,520,521,522,524,525,531,539,541,542,543,544,546,549,550,553,556,557,561,565,567,570,571,574,575,577,578,579,583,585,586,588,591,593,596,597,600,601,604,607,608,609,612,614,618,619,620,629,634,635,637,638,641,642,652,655,656,657,658,660,661,665,666,668,669,675,678,679,680,681,683,684,689,690,697,698,699,700,709,710,711,713,756,819 +0409_00034 10,11,12,15,16,19,20,34,144,146,147,179,180,256,257,258,284,285,286,287,294,300,302,306,333,334,341,345,352,353,354,356,357,358,359,371,372,375,377,378,382,384,385,388,394,396,415,417,419,421,424,431,432,435,438,440,442,443,444,447,450,452,455,458,460,465,466,471,484,491,494,499,503,515,517,521,524,525,531,532,533,536,539,540,542,546,547,549,550,553,554,556,557,559,560,565,571,574,575,579,580,581,583,585,593,594,596,600,601,602,604,607,608,609,619,620,622,624,625,634,635,638,639,641,644,652,653,661,665,666,669,672,674,678,679,680,684,709,726,789 +0409_00035 10,11,12,13,15,19,20,179,180,186,187,256,284,285,286,287,309,333,334,336,338,342,345,346,352,353,356,357,366,367,371,372,375,382,383,385,391,392,406,407,417,431,435,442,447,471,477,491,499,517,521,525,541,542,543,549,553,557,565,566,571,574,575,579,583,585,590,593,595,596,600,604,605,607,609,614,618,619,620,627,635,638,639,641,642,652,656,661,665,667,668,669,678,679,680,681,682,684,689,690,697,698,699,700,709,710,711,713,736,799,819,820 +0409_00036 10,11,12,15,16,19,179,180,181,182,186,256,284,285,286,287,300,333,339,341,345,346,352,353,356,366,371,372,375,377,378,385,391,392,393,394,417,421,435,438,440,442,444,447,450,452,465,471,491,496,503,517,521,525,529,536,541,546,547,550,553,557,565,571,579,583,585,586,593,594,596,600,601,604,608,609,614,619,629,634,635,641,644,646,647,657,658,661,665,666,669,678,679,680,684 +0409_00037 10,11,12,13,15,19,20,21,144,150,179,180,181,182,183,186,190,193,200,256,284,285,286,287,333,334,335,336,339,340,341,342,345,346,347,352,353,356,357,366,367,371,372,375,381,382,383,385,391,392,406,417,421,431,435,441,442,444,447,453,471,477,491,499,517,521,525,541,542,543,545,549,553,557,565,566,568,571,574,575,579,583,585,590,593,595,596,600,604,605,607,608,609,614,615,619,620,621,623,627,631,633,635,638,641,642,652,656,657,661,663,665,667,669,678,679,680,681,683,684,689,690,691,692,697,698,699,700,701,702,703,704,709,710,711,712,713,715,736,756,757,762,777,778,780,798,799,801,819,820,822,825 +0409_00038 10,11,12,15,16,17,179,180,181,182,186,188,189,193,256,257,258,259,260,284,285,286,300,333,334,341,345,352,356,357,358,359,360,371,372,376,377,378,379,380,385,387,388,389,390,391,394,397,404,417,419,431,432,435,438,439,442,443,447,450,451,454,465,471,473,483,485,486,488,491,496,500,505,507,517,520,521,524,525,531,539,546,548,550,553,556,557,561,565,570,571,573,577,578,579,583,585,586,593,594,596,597,600,602,604,608,609,612,614,619,622,629,634,635,637,641,655,657,658,661,665,666,669,675,678,679,680,684,689,697,709,710,711 +0409_00039 10,11,12,13,15,16,19,20,21,22,179,180,183,186,187,190,193,200,256,284,285,286,287,300,309,333,334,336,338,339,341,342,345,346,352,353,356,357,366,371,372,375,382,383,385,391,392,394,407,417,421,431,433,435,440,442,444,447,452,463,465,471,491,499,517,521,525,536,537,538,541,542,543,549,553,554,557,565,568,571,574,575,576,579,580,581,582,583,585,589,591,593,596,600,603,604,607,609,614,618,619,620,635,638,639,640,641,642,643,652,656,661,664,665,668,669,672,678,679,680,681,682,683,684,685,686,687,689,690,691,692,693,694,695,697,698,699,700,702,703,704,705,707,709,710,711,713,736,756,757,777,778,798,799,819,820 +0409_00040 10,11,12,13,15,19,20,179,180,186,187,256,284,285,286,287,300,309,333,334,336,338,342,345,346,352,353,356,357,366,367,371,372,375,382,383,385,391,393,394,406,407,417,431,435,442,447,471,477,491,499,517,521,525,529,541,542,543,549,553,557,565,566,571,574,575,579,583,585,590,593,595,596,600,604,605,607,608,609,614,618,619,620,627,635,638,639,641,642,644,652,656,661,665,667,669,678,679,680,681,684,689,690,697,698,699,700,709,710,711,713,715,778 +0409_00041 10,11,12,15,16,19,20,179,180,256,284,285,286,287,333,334,339,341,342,345,346,352,353,356,357,366,371,372,375,381,382,383,385,391,392,406,417,421,431,435,442,447,452,453,465,471,477,491,499,517,521,525,541,542,543,549,550,553,557,565,566,571,574,575,579,583,585,590,593,595,596,600,604,605,607,608,609,613,614,619,620,623,627,629,634,635,638,641,642,646,647,652,656,661,665,667,669,678,679,680,681,683,684,689,690,697,699,700,709,710,711,736,799 +0409_00042 10,11,12,15,16,17,19,20,34,35,144,146,147,179,180,256,257,258,284,285,286,294,300,301,306,333,341,345,352,354,356,359,371,372,375,376,377,378,380,384,385,394,413,415,417,419,422,423,435,438,442,443,447,450,451,458,460,465,466,468,471,481,484,487,490,491,503,508,512,516,517,518,521,525,532,533,540,546,547,550,553,557,565,571,579,583,585,593,596,600,601,604,608,609,619,634,635,636,641,644,645,661,665,666,669,678,679,680,684,726,789 +0409_00043 10,11,12,13,15,19,20,21,144,146,147,179,180,181,182,186,256,284,285,286,287,333,334,336,339,340,341,342,345,346,347,352,353,356,357,366,367,371,372,375,381,385,391,392,406,417,421,431,435,441,442,444,447,453,471,491,494,517,521,525,536,541,549,553,554,557,565,571,574,575,579,580,581,582,583,585,593,595,596,598,600,604,605,609,614,615,619,620,624,635,638,639,640,641,642,643,656,657,661,665,667,669,672,673,678,679,680,681,684,685,689,690,692,693,696,697,698,699,703,704,705,708,709,710,711 +0409_00044 10,11,12,15,19,20,179,180,256,284,285,286,287,300,309,333,334,339,340,341,342,345,346,347,352,353,356,357,366,367,371,372,375,382,383,385,391,393,394,406,407,417,431,435,442,447,471,477,491,499,517,521,525,529,541,542,543,549,553,557,565,566,567,568,571,572,574,575,579,583,585,590,595,596,600,604,605,607,609,614,615,619,620,621,627,633,635,638,639,641,642,644,652,656,657,660,661,663,664,665,667,669,678,679,680,681,689,690,697,699,709,710,711,715,778 +0409_00045 10,11,12,15,16,17,19,20,34,179,180,181,182,186,256,257,258,284,285,286,294,300,306,333,341,345,352,354,356,358,359,371,372,375,376,377,378,380,384,385,388,390,391,394,397,404,415,417,419,432,435,438,442,443,447,450,451,454,458,460,465,466,471,473,483,484,485,488,491,496,503,505,507,517,520,521,524,525,531,532,533,539,540,546,547,550,553,556,557,561,565,571,573,579,583,585,586,593,594,596,597,600,601,602,604,608,609,614,619,622,629,634,635,637,641,644,655,658,661,665,666,669,675,678,679,680,684,726,789 +0409_00046 10,11,12,13,15,16,19,20,21,22,179,180,183,186,187,190,193,200,256,284,285,286,287,300,309,333,334,336,338,339,340,341,342,345,346,347,352,353,356,357,366,367,371,372,375,382,383,385,391,392,394,407,417,421,431,433,435,440,442,444,447,452,463,465,471,491,499,517,521,525,536,537,538,541,542,543,549,553,554,557,565,568,571,572,574,575,576,579,580,581,582,583,585,589,591,593,596,600,603,604,607,609,614,618,619,620,635,638,639,640,641,642,643,652,656,661,664,665,668,669,672,678,679,680,681,682,683,684,685,686,687,689,690,691,692,693,694,695,697,698,699,700,702,703,704,705,707,709,710,711,713,736,756,757,777,778,798,799,804,819,820 +0409_00047 10,11,12,15,16,17,19,20,144,146,147,179,181,182,256,257,258,259,284,285,286,287,333,341,352,353,356,358,359,360,366,374,375,376,377,378,379,380,382,385,387,388,389,390,391,392,397,398,404,417,419,421,432,438,439,440,442,443,444,448,450,451,452,454,465,473,483,485,486,488,492,494,495,496,500,505,507,520,522,524,531,536,537,539,541,546,548,550,554,556,561,570,573,581,586,594,597,602,603,612,614,622,625,629,637,646,647,648,651,655,658,674,675 +0409_00048 10,11,12,15,16,17,19,20,34,179,180,181,182,186,256,257,258,284,285,286,287,294,300,306,333,341,345,352,353,354,356,359,366,367,371,372,374,375,376,377,378,379,380,382,384,385,388,390,391,394,397,404,406,415,417,419,435,438,439,442,443,447,448,450,451,454,458,460,465,466,471,473,477,483,484,485,488,491,492,496,499,503,505,507,517,520,521,522,524,525,531,532,533,539,540,541,542,543,546,547,549,550,553,556,557,561,565,566,571,573,574,579,583,585,586,590,593,594,595,596,597,600,601,602,604,605,608,609,614,619,622,627,629,634,635,637,639,641,644,653,655,658,661,665,666,667,669,675,678,679,680,684,726,789 +0409_00049 10,11,12,13,15,16,19,20,21,179,180,181,182,186,256,284,285,286,287,333,334,337,341,345,346,352,353,356,366,367,371,372,375,377,378,381,385,391,392,406,417,421,435,438,440,441,442,444,447,450,452,453,465,471,491,496,503,517,521,525,536,537,541,546,547,550,553,557,565,567,571,579,580,581,583,585,586,593,594,596,600,601,603,604,608,609,614,616,619,629,634,635,638,639,641,646,657,658,660,661,665,666,669,678,679,680,683,684,686,709,711 +0409_00050 10,11,12,13,15,16,179,180,181,182,186,188,189,193,214,219,220,256,257,258,284,285,286,333,334,339,341,345,346,352,356,357,359,366,371,372,373,374,375,376,377,379,380,385,388,391,392,397,404,417,419,431,435,436,439,442,443,446,447,448,450,451,454,465,471,473,483,485,488,491,492,496,503,507,517,520,521,522,524,525,531,539,540,541,546,547,550,553,556,557,561,565,570,571,577,578,579,583,585,586,593,596,597,600,601,604,608,609,612,614,619,629,634,635,637,641,655,657,658,661,665,666,669,675,678,679,680,684,689,697,698,709,710,711,713,756,819 +0409_00051 10,11,12,13,15,16,19,144,146,147,179,180,181,182,186,256,257,258,259,260,284,285,286,287,333,334,341,345,346,352,353,356,357,358,359,360,366,371,372,373,374,375,376,377,379,380,385,388,389,390,391,392,397,398,404,405,417,419,421,431,432,435,436,438,439,440,442,443,444,446,447,448,450,451,452,454,465,471,473,483,485,486,488,491,492,496,500,503,505,507,517,520,521,522,524,525,531,536,539,540,541,546,547,548,550,553,556,557,561,565,570,571,573,577,578,579,580,581,583,585,586,593,594,596,597,598,600,601,604,608,609,612,614,619,629,634,635,637,641,647,655,657,658,661,665,666,669,675,678,679,680,684,685,686,689,693,697,698,705,709,710,711,714,777 +0409_00052 10,11,12,13,15,19,20,21,144,146,147,179,180,181,182,186,256,284,285,286,287,309,333,334,336,339,340,341,342,345,346,347,352,353,356,357,366,367,371,372,375,381,385,391,392,406,407,417,421,431,435,441,442,444,447,453,471,491,494,517,521,525,536,541,549,553,554,557,565,571,574,575,579,580,581,582,583,585,593,595,596,598,600,604,605,609,614,615,618,619,620,624,635,638,639,640,641,642,643,656,657,661,665,667,669,672,673,678,679,680,681,684,685,689,690,692,693,696,697,698,699,703,704,705,708,709,710,711 +0409_00053 10,11,12,13,15,16,179,180,181,182,186,188,189,193,214,219,220,256,257,258,284,285,286,300,333,334,339,341,345,346,352,356,357,359,366,371,372,373,374,376,377,379,380,385,388,391,392,393,394,397,404,417,419,431,435,436,439,442,443,446,447,448,450,451,454,465,471,473,483,485,488,491,492,496,503,507,517,520,521,522,524,525,529,531,539,540,541,546,547,550,553,556,557,561,565,570,571,577,578,579,583,585,586,593,596,597,600,601,604,608,609,612,614,619,629,634,635,637,641,644,655,657,658,661,665,666,669,675,678,679,680,684,689,697,698,709,710,711,713,756,819 +0409_00054 10,11,12,15,16,19,20,34,144,146,147,179,180,256,257,258,284,285,286,287,294,300,302,306,333,341,342,345,352,353,354,356,359,371,372,375,376,377,378,379,380,382,384,385,388,394,396,415,417,419,421,424,433,435,438,439,442,443,444,447,450,451,455,458,460,465,466,471,484,491,494,499,503,515,517,521,524,525,531,532,533,536,539,540,542,543,546,547,549,550,553,554,556,557,559,565,571,574,579,581,583,585,593,596,600,601,604,608,609,619,625,634,635,639,641,644,653,661,665,666,669,674,678,679,680,684,726,789 +0409_00055 10,11,12,13,15,16,19,144,146,147,179,180,183,184,185,186,193,256,257,258,284,285,286,287,300,333,334,336,339,341,345,346,352,353,356,357,358,359,366,371,372,373,374,375,377,378,385,386,387,388,391,392,393,394,397,400,401,404,417,419,421,431,432,435,436,438,440,442,443,444,446,447,448,450,452,454,465,471,473,483,491,492,496,503,507,517,521,522,524,525,528,529,531,536,539,540,541,546,547,550,553,556,557,565,571,577,578,579,581,583,585,586,593,594,596,600,601,604,608,609,614,619,629,634,635,641,644,646,647,657,658,661,665,666,669,678,679,680,684,689,697,698,709,710,711,713,738,756,759,780,798,801,819,822 +0409_00056 10,11,12,15,16,19,20,34,144,146,147,179,180,256,257,258,284,285,286,287,294,300,306,333,341,342,345,352,353,354,356,358,359,371,372,375,376,377,378,380,382,384,385,388,391,394,397,404,406,410,415,417,419,421,432,433,435,438,442,443,444,447,450,451,452,454,458,460,462,465,466,471,473,477,483,484,485,488,491,493,495,496,498,499,503,507,517,521,524,525,532,533,536,537,539,540,542,544,546,547,550,553,557,560,561,565,566,567,571,579,583,585,586,590,593,596,600,601,603,604,608,609,613,614,616,619,627,634,635,641,644,646,655,658,660,661,665,666,669,675,678,679,680,684,726,789 +0409_00057 10,11,12,15,16,17,19,20,34,179,180,181,182,186,256,257,258,284,285,286,287,294,300,301,306,333,341,345,352,353,354,356,359,367,371,372,375,376,377,378,379,380,382,384,385,388,394,406,415,417,419,423,435,438,439,442,443,447,450,451,458,460,465,466,468,471,477,478,484,487,491,499,503,516,517,518,521,524,525,531,532,533,539,540,542,543,546,547,549,550,553,556,557,565,566,571,574,575,577,579,583,585,590,593,595,596,600,601,604,605,607,608,609,617,619,620,627,634,635,636,638,641,642,644,645,652,656,661,665,666,667,669,678,679,680,683,684,726,789 +0409_00058 10,11,12,15,16,17,19,20,21,34,179,180,181,182,186,256,257,258,284,285,286,287,294,300,306,333,341,342,345,352,353,354,356,359,366,367,371,372,374,375,376,377,378,379,380,382,383,384,385,388,390,391,394,397,404,406,415,417,419,435,438,439,442,443,447,448,450,451,454,458,460,462,465,466,471,473,477,483,484,485,488,491,492,496,498,499,503,505,507,517,520,521,522,524,525,531,532,533,539,541,542,544,545,546,547,549,550,553,556,557,561,565,566,567,568,571,573,574,579,583,585,586,590,593,594,595,596,597,600,601,602,604,605,608,609,614,616,619,622,627,629,631,634,635,637,639,641,644,653,655,658,660,661,663,665,666,667,669,675,678,679,680,684,726,789 +0409_00059 10,11,12,13,15,19,20,179,180,186,187,256,284,285,286,287,309,333,334,336,338,342,345,346,352,353,356,357,366,367,371,372,375,382,383,385,391,392,406,407,417,431,435,442,447,471,477,491,499,517,521,525,541,542,543,549,553,557,565,566,571,574,575,579,583,585,590,593,595,596,600,604,605,607,608,609,614,618,619,620,627,635,638,639,641,642,652,656,661,665,667,669,678,679,680,681,684,689,690,697,698,699,700,709,710,711,713,715,778 +0409_00060 10,11,12,13,15,16,19,179,180,181,182,186,187,193,256,258,284,285,286,287,333,334,339,341,345,346,352,353,356,357,366,371,372,375,377,378,385,391,392,417,421,431,435,438,440,442,444,447,450,452,465,471,491,496,503,517,521,525,536,541,546,547,550,553,557,565,571,579,583,585,586,593,594,596,600,601,604,608,609,614,619,629,634,635,641,646,647,657,658,661,665,666,669,678,679,680,684,689,697,709,710,711 +0409_00061 10,11,12,13,15,19,20,21,144,150,179,180,181,182,183,186,187,193,194,200,207,256,284,285,286,287,300,309,333,334,335,336,338,339,340,341,342,345,346,347,352,353,356,357,366,367,371,372,375,382,383,385,391,393,394,406,407,417,431,435,442,447,471,477,491,499,517,521,525,529,541,542,543,545,549,553,557,565,566,568,571,574,575,579,583,585,590,591,593,595,596,600,604,605,607,608,609,614,615,618,619,620,621,627,631,632,633,635,638,640,641,642,644,652,656,657,661,663,664,665,667,668,669,678,679,680,681,682,683,684,689,690,691,692,697,698,699,700,701,702,703,704,709,710,711,712,713,715,736,756,757,762,777,778,780,798,799,801,819,820,822,825 +0409_00062 10,11,12,15,16,19,20,179,180,256,284,285,286,287,300,333,334,339,341,345,346,347,352,353,356,357,366,367,371,372,375,385,391,393,394,406,417,421,431,435,440,442,444,447,452,465,471,491,517,521,525,529,536,537,541,550,553,557,565,567,570,571,579,582,583,585,593,596,600,603,604,608,609,612,614,616,619,629,634,635,639,641,643,644,646,647,657,660,661,665,669,678,679,680,684,689,709,710,711 +0409_00063 10,11,12,13,15,144,146,147,179,180,186,187,256,258,284,285,286,333,334,335,339,341,345,346,352,356,357,366,371,372,375,385,391,392,417,431,435,438,442,447,450,471,491,503,517,521,525,541,553,557,565,571,579,583,585,593,596,600,604,608,609,614,619,635,641,657,661,665,669,678,679,680,684,689,697,698,709,710,711,712,713 +0409_00064 10,11,12,15,16,19,20,179,180,181,182,186,256,284,285,286,287,300,333,334,335,345,352,353,356,357,366,371,372,375,376,385,391,393,394,417,421,431,435,440,442,444,447,452,471,491,517,521,525,529,536,541,553,557,561,565,571,579,580,581,583,585,589,593,594,596,598,600,604,608,609,614,619,635,637,641,647,648,655,661,665,669,678,679,680,684,685,689,693,697,698,705,709,710,711,712,713 +0409_00065 10,11,12,13,15,19,20,179,180,186,187,256,258,284,285,286,287,300,309,333,334,339,340,341,342,345,346,347,352,353,356,357,366,367,371,372,375,382,383,385,386,391,393,394,406,407,417,431,435,442,447,471,477,491,499,517,521,525,529,541,542,543,549,553,557,565,566,567,568,571,572,574,575,579,583,585,590,595,596,600,604,605,607,609,614,615,619,620,621,627,633,635,638,639,641,642,644,652,656,657,660,661,663,664,665,667,669,678,679,680,681,689,690,697,699,700,709,710,711,713,736,756,757,799,819,820 +0409_00066 10,11,12,15,19,20,144,150,179,180,256,284,285,286,287,300,333,334,339,341,342,345,346,352,353,356,357,366,367,368,371,372,375,381,382,383,385,391,393,394,406,417,431,435,442,447,471,477,491,499,517,521,525,529,541,542,543,545,549,553,557,564,565,566,568,571,574,575,579,583,585,590,593,595,596,600,604,605,607,608,609,611,614,619,620,627,631,635,638,641,642,644,652,656,661,662,663,665,667,669,678,679,680,681,684,689,690,692,697,699,700,703,704,709,710,711,715,736,762,778,799,825 +0409_00067 10,11,12,13,14,15,16,19,20,21,22,179,182,186,189,284,285,286,287,309,333,334,336,338,339,340,341,342,345,346,347,348,352,353,366,367,368,375,381,391,392,406,407,421,441,444,453,536,541,564,567,568,572,580,582,583,593,611,614,615,618,638,639,640,643,657,660,662,663,664,680,681,682,683,684,685,689,690,691,692,693,694,697,698,699,700,701,702,703,705,706,709,710,711 +0409_00068 10,11,12,15,16,17,19,20,21,34,179,180,181,182,186,256,257,258,284,285,286,287,294,300,306,333,341,345,352,353,354,356,359,367,371,372,375,376,377,378,379,380,382,384,385,388,390,391,394,397,404,406,415,417,419,435,438,439,442,443,447,450,451,454,458,460,465,466,471,473,477,483,484,485,488,491,496,499,503,505,507,517,520,521,524,525,531,532,533,539,540,542,543,546,547,549,550,553,556,557,561,565,566,571,573,574,579,583,585,586,590,593,594,595,596,597,600,601,602,604,605,608,609,614,619,622,627,629,634,635,637,639,641,644,653,655,658,661,665,666,667,669,675,678,679,680,684,726,789 +0409_00069 10,11,12,13,15,19,179,180,186,187,214,220,256,258,284,285,286,287,333,334,342,345,346,347,352,353,356,357,366,367,371,372,375,382,383,385,391,392,406,417,431,435,442,447,471,477,491,499,517,521,525,541,542,543,549,553,557,565,566,571,574,575,579,583,585,590,595,596,600,604,605,607,609,614,615,619,620,621,627,633,635,638,641,642,652,656,661,665,667,669,678,679,680,681,689,690,697,698,699,700,709,710,711,713,756,757,819,820 +0409_00070 10,11,12,13,15,16,19,20,34,179,180,181,182,186,187,193,214,219,220,256,258,284,285,286,287,294,309,333,334,341,345,346,347,352,353,354,356,357,366,367,371,372,376,377,378,384,385,391,392,406,407,413,417,419,431,435,438,439,442,443,447,450,451,454,465,471,488,491,501,503,508,517,520,521,525,532,533,534,539,541,546,547,550,553,556,557,565,567,568,570,571,572,577,579,583,585,587,593,596,597,600,601,604,608,609,612,614,615,616,619,629,634,635,641,657,659,660,661,663,664,665,666,669,678,679,680,684,689,709,710,711,758,768,821,831 +0409_00071 10,11,12,13,15,16,19,20,21,22,179,180,183,186,187,190,193,200,256,284,285,286,287,300,309,333,334,336,338,339,340,341,342,345,346,347,352,353,356,357,366,367,371,372,375,382,383,385,391,392,394,407,417,421,431,433,435,440,442,444,447,452,463,465,471,491,499,517,521,525,536,537,538,541,542,543,549,553,554,557,565,568,571,572,574,575,576,579,580,581,582,583,585,589,591,593,596,600,603,604,607,609,614,618,619,620,635,638,639,640,641,642,643,652,656,661,664,665,668,669,672,678,679,680,681,682,683,684,685,686,687,689,690,691,693,694,695,697,698,699,700,702,705,707,709,710,711,713,736,756,757,777,778,798,799,804,819,820 +0409_00072 10,11,12,15,16,17,19,20,34,179,180,181,182,186,187,193,256,257,258,260,284,285,286,294,300,306,333,341,345,346,352,354,356,358,359,366,371,372,373,374,376,377,378,379,380,384,385,387,388,391,394,397,404,415,417,419,432,435,436,438,439,442,443,446,447,448,450,451,454,458,460,465,466,471,473,483,484,485,486,488,491,492,496,500,503,507,517,521,522,524,525,531,532,533,539,540,541,546,547,548,550,553,556,557,561,565,570,571,577,578,579,583,585,586,593,596,600,601,604,608,609,612,614,619,629,634,635,641,644,655,657,658,661,665,666,669,675,678,679,680,684,726,771,789,834 +0409_00073 10,11,12,13,15,19,20,21,34,144,145,179,180,228,229,284,285,286,287,294,309,333,334,335,336,340,342,345,346,347,350,352,353,354,366,367,369,375,381,391,392,406,407,413,417,421,433,435,441,442,444,447,453,491,508,517,536,541,557,572,580,583,615,618,638,641,642,657,659,680,681,682,685,687,689,690,693,694,697,698,699,700,705,706,709,710,711,712,713,777,798,819,861 +0409_00074 10,11,12,13,14,15,19,20,21,22,23,179,182,186,189,193,196,284,285,286,287,309,333,334,336,338,339,340,341,342,345,346,347,348,352,353,366,367,368,375,381,391,392,406,407,417,421,431,433,435,437,441,442,444,447,449,453,491,517,525,536,541,554,557,564,565,567,568,572,580,582,583,593,600,611,614,615,616,618,638,639,640,641,642,643,660,661,662,663,664,665,672,673,679,680,681,682,685,687,689,690,691,693,694,697,698,699,701,702,705,706,709,710,711 +0409_00075 10,11,12,13,15,19,179,180,186,187,256,258,284,285,286,287,333,334,335,339,341,342,345,346,352,353,356,357,366,371,372,375,385,391,392,417,421,431,433,435,442,444,447,471,491,517,521,525,536,541,553,557,565,571,579,580,583,585,593,596,598,600,604,609,614,619,635,641,661,665,669,678,679,680,684,685,686,689,693,697,698,705,709,710,711,712,713 +0409_00076 10,11,12,13,14,15,19,20,21,22,179,182,186,189,284,285,286,287,309,333,334,336,338,339,340,341,342,345,346,347,348,352,353,366,367,368,375,381,391,392,406,407,421,433,441,444,453,536,541,564,567,568,572,580,582,583,593,611,614,615,618,638,639,640,643,660,662,663,664,680,681,682,685,687,689,690,691,693,694,697,698,699,700,701,702,705,706,709,710,711 +0409_00077 10,11,12,13,15,16,179,180,186,187,214,219,220,256,258,284,285,286,333,334,341,345,346,352,356,357,366,371,372,375,377,378,385,391,392,417,431,435,438,442,447,450,465,471,491,496,503,517,521,525,541,546,547,550,553,557,565,571,578,579,583,585,586,593,594,596,600,601,604,608,609,614,619,629,634,635,641,657,658,661,665,666,669,678,679,680,684,689,697,698,709,710,711,759,822 +0409_00078 10,11,12,13,15,19,34,144,147,179,180,186,187,256,257,258,260,284,285,286,287,294,300,333,334,340,342,345,346,347,350,352,353,354,356,357,366,367,369,371,372,375,382,383,384,385,386,391,393,394,406,413,417,422,431,435,442,447,471,472,477,481,491,499,501,508,514,517,521,525,529,532,533,541,542,543,549,553,557,565,566,571,574,575,579,583,585,587,590,593,595,596,600,604,605,607,609,614,615,619,620,621,627,633,635,638,639,641,642,644,652,656,659,661,665,667,669,678,679,680,681,684,689,690,697,699,700,709,710,711,713,736,756,757,799,819,820 +0409_00079 10,11,12,15,16,19,20,179,180,186,187,214,219,220,256,258,284,285,286,287,300,333,334,341,342,345,352,353,356,357,371,372,376,377,378,385,391,392,394,417,421,431,433,435,438,442,444,447,450,452,465,471,491,494,496,503,517,521,525,536,546,547,550,553,554,557,561,565,571,578,579,580,581,583,585,586,593,596,598,600,601,604,608,609,614,619,624,625,629,634,635,641,646,655,657,658,661,665,666,669,672,673,674,675,678,679,680,684,685,686,689,693,697,698,705,709,710,711,759,822 +0409_00080 10,11,12,13,15,179,180,186,187,214,218,256,258,284,285,286,333,334,345,346,352,356,357,366,371,372,375,385,391,392,417,431,435,442,447,471,491,517,521,525,541,553,557,565,571,579,583,585,596,600,604,609,614,619,635,641,661,665,669,678,679,680,689,697,698,709,710,711,713,756,819 +0409_00081 10,11,12,13,15,179,180,186,187,214,218,256,258,284,285,286,300,333,334,345,346,352,356,357,366,371,372,375,385,391,393,394,417,431,435,442,447,471,491,517,521,525,529,541,553,557,565,571,579,583,585,596,600,604,609,614,619,635,641,644,661,665,669,678,679,680,689,697,698,709,710,711,713,756,819 +0409_00082 10,11,12,13,14,15,19,20,21,22,179,182,186,189,284,285,286,287,309,333,334,336,338,339,340,341,342,345,346,347,348,352,353,366,367,368,375,381,391,392,406,407,421,433,441,444,453,536,541,564,567,568,572,580,582,583,593,611,614,615,618,638,639,640,643,660,662,663,664,680,681,682,685,687,689,690,691,693,694,697,698,699,700,701,702,705,706,709,710,711 +0409_00083 10,11,12,13,15,19,20,34,35,144,147,151,154,179,181,182,256,257,258,259,284,285,286,287,294,309,333,334,336,345,346,350,352,353,354,356,357,366,369,371,372,375,381,384,385,391,392,407,413,417,421,422,431,435,441,442,444,447,453,471,472,481,491,501,508,514,517,521,525,532,533,536,541,553,557,565,571,579,580,581,583,585,587,593,596,600,604,609,614,618,619,635,638,639,641,657,659,661,665,669,678,679,680,681,684,685,689,692,696,697,698,703,709,710,711 +0409_00084 10,11,12,15,19,20,21,144,150,179,180,181,182,186,256,257,258,284,285,286,287,309,333,334,341,342,345,346,352,353,356,357,358,359,366,367,368,371,372,373,374,375,377,378,381,382,383,385,386,387,388,391,392,397,398,404,406,407,417,419,421,431,432,433,435,436,438,441,442,443,444,446,447,448,450,453,454,465,471,473,477,483,491,492,494,496,499,503,507,521,522,524,525,531,536,539,540,541,542,543,545,546,547,549,550,553,554,556,557,564,565,566,568,571,574,575,577,578,579,580,581,582,583,585,586,589,590,593,595,596,598,601,604,605,607,608,609,611,614,618,619,620,624,625,627,629,631,634,635,638,639,641,642,643,652,653,656,657,658,661,662,663,665,666,667,668,669,672,673,674,678,679,680,681,683,684,685,687,689,690,692,693,694,696,697,698,699,700,703,704,705,706,708,709,710,711,715,722,736,743,759,762,778,785,799,806,822,825 +0409_00085 10,11,12,15,16,19,179,180,186,187,214,219,220,256,258,284,285,286,287,300,333,334,341,345,352,356,357,371,372,376,377,378,385,391,392,394,417,421,431,435,438,442,447,450,452,465,471,491,496,503,517,521,525,546,547,550,553,557,561,565,571,578,579,583,585,586,593,596,600,601,604,608,609,614,619,629,634,635,641,646,655,657,658,661,665,666,669,675,678,679,680,684,689,709,710,711,759,822 +0409_00086 10,11,12,15,16,19,20,179,180,186,187,214,219,220,256,258,284,285,286,287,300,302,333,334,341,345,346,352,353,356,357,366,371,372,377,378,385,391,393,394,396,402,417,419,421,424,431,432,435,438,440,442,443,444,447,450,452,454,455,456,465,471,491,496,503,515,517,521,525,537,539,546,547,550,553,556,557,559,565,570,571,577,579,583,585,586,593,596,600,601,604,608,609,612,614,619,629,634,635,641,644,646,657,658,661,665,666,669,678,679,680,684,689,697,698,709,710,711,729,738,759,792,801,822 +0409_00087 10,11,12,13,15,16,17,34,144,147,179,180,181,182,186,214,219,220,256,257,258,284,285,286,294,300,333,334,341,345,346,352,354,356,357,366,371,372,375,376,377,378,384,385,391,392,393,394,413,417,419,422,431,435,438,439,442,443,447,450,451,454,465,471,472,481,488,490,491,496,501,503,508,509,512,514,517,520,521,525,532,533,539,541,546,547,548,550,553,556,557,565,570,571,577,578,579,583,585,586,587,593,594,596,597,600,601,604,608,609,612,614,619,629,634,635,641,644,657,658,659,661,665,666,669,678,679,680,684,709,710,771,834 +0409_00088 10,11,12,13,15,16,17,19,20,144,146,147,179,180,186,187,256,257,258,260,284,285,286,287,300,301,309,333,334,336,339,341,345,346,352,353,356,357,359,360,366,371,372,375,376,380,381,385,390,391,392,399,407,417,419,421,423,431,435,439,440,441,442,443,444,447,451,452,453,465,471,487,491,516,517,518,521,523,525,531,536,537,539,541,550,553,556,557,565,567,571,577,579,580,583,585,593,596,600,603,604,608,609,614,618,619,629,634,635,638,641,646,647,657,660,661,665,669,678,679,680,684,685,689,697,698,709,710,711,713,714,756,777,819 +0409_00089 10,11,12,13,19,20,144,145,179,180,183,186,187,193,284,285,287,333,334,335,336,342,345,353,375,417,421,431,433,435,442,444,447,491,525,536,554,557,580,583,600,641,661,672,679,680,685,689,693,697,698,705,709,710,711,712,713,777,798,819,840,861 +0409_00090 10,11,12,13,19,20,21,179,182,183,186,190,193,284,285,287,309,333,334,335,336,340,342,345,347,353,367,375,381,406,407,417,421,431,435,441,442,444,447,453,491,517,525,536,557,565,572,580,582,583,600,615,618,638,640,641,642,643,661,665,679,680,681,685,689,690,693,694,697,698,699,700,705,706,709,710,711,712,713 +0409_00091 10,11,12,13,15,16,19,20,21,34,130,132,133,144,146,147,179,180,256,284,285,286,287,294,300,309,333,334,339,341,342,345,346,350,352,353,354,356,357,366,369,371,372,375,381,382,383,385,391,392,393,394,407,413,417,421,431,435,440,441,442,444,447,452,453,465,471,490,491,499,508,517,521,525,529,536,537,541,542,543,549,550,553,557,565,567,570,571,574,575,579,580,581,583,585,587,591,593,596,598,600,603,604,607,608,609,612,614,618,619,620,634,635,638,641,642,644,646,647,652,656,657,659,660,661,665,668,669,678,679,680,681,684,685,689,690,692,693,697,704,705,709,710,711,715,778 diff --git a/processed_data/0409/0409_fingerprints_pubchem_isomeric_success.tsv b/processed_data/0409/0409_fingerprints_pubchem_isomeric_success.tsv new file mode 100644 index 000000000..0334d8439 --- /dev/null +++ b/processed_data/0409/0409_fingerprints_pubchem_isomeric_success.tsv @@ -0,0 +1,92 @@ +id bits.on +0409_00001 10,11,15,16,17,19,20,34,179,180,256,284,285,286,294,300,306,333,341,345,352,354,356,371,372,376,377,378,384,385,394,415,417,419,435,438,442,447,450,451,458,460,465,466,471,484,491,503,517,521,525,532,533,546,547,550,553,557,565,571,579,583,585,593,596,600,601,604,608,609,619,634,635,641,644,661,665,666,669,678,679,680,684,726,789 +0409_00002 10,11,12,13,15,19,20,144,150,179,180,181,182,183,186,190,193,200,256,284,285,286,287,309,333,334,335,336,339,340,341,342,345,346,347,352,353,356,357,366,367,371,372,375,382,383,385,391,392,406,407,417,431,435,442,447,471,477,491,499,517,521,525,541,542,543,545,549,553,557,565,566,568,571,572,574,575,579,583,585,590,591,593,595,596,600,604,605,607,608,609,614,615,618,619,620,621,627,631,632,633,635,638,641,642,652,656,657,661,663,664,665,667,668,669,678,679,680,681,683,684,689,690,691,692,697,698,699,700,702,703,704,709,710,711,712,713,715,736,756,757,762,777,778,780,798,799,801,819,820,822,825 +0409_00003 10,11,12,15,16,19,20,21,34,144,146,147,179,180,256,284,285,286,287,294,300,306,333,334,339,341,342,345,346,352,353,354,356,357,366,367,371,372,375,382,383,384,385,391,392,393,394,406,415,417,421,431,435,440,442,444,447,452,458,460,465,466,471,477,484,491,494,499,517,521,525,529,532,533,536,541,542,543,549,550,553,554,557,565,566,570,571,574,575,579,580,582,583,585,590,593,595,596,598,600,604,605,607,608,609,612,614,619,620,624,626,627,629,634,635,638,639,641,642,643,644,646,647,652,656,657,661,665,667,669,672,673,678,679,680,681,684,685,689,690,693,699,705,709,710,711,721,737,757,784,800,820 +0409_00004 10,11,12,15,16,19,20,179,180,256,284,285,286,287,300,309,333,334,339,340,341,342,345,346,347,352,353,356,357,366,367,371,372,375,382,383,385,391,393,394,406,407,417,421,431,435,440,442,444,447,452,471,477,491,499,517,521,525,529,536,541,542,543,549,553,557,565,566,567,568,571,572,574,575,579,580,583,585,590,593,595,596,598,600,604,605,607,608,609,614,615,619,620,621,627,633,635,638,639,641,642,644,652,656,657,660,661,663,664,665,667,669,678,679,680,681,684,685,689,690,693,697,705,709,710,711,715,778 +0409_00005 10,11,12,15,16,17,19,20,34,144,147,256,257,284,285,286,287,294,300,302,333,342,345,346,350,352,353,354,356,366,369,371,372,375,376,382,385,391,392,393,394,396,402,406,410,413,417,421,424,433,435,442,444,446,447,450,455,456,465,471,477,491,494,499,503,508,517,521,525,529,536,537,541,542,543,549,550,553,554,557,561,565,566,567,571,574,575,579,580,583,585,587,590,593,595,596,598,600,603,604,605,607,608,609,614,615,616,620,621,624,627,629,633,634,635,637,638,641,642,644,652,655,656,659,660,661,665,667,669,672,673,678,679,680,681,684,685,692,696,703 +0409_00006 10,11,12,15,16,17,34,144,146,147,256,257,284,285,286,294,300,333,341,345,346,350,352,354,356,358,359,366,369,374,375,376,377,380,388,390,391,393,394,397,400,401,404,413,417,419,420,432,438,442,443,448,450,451,454,473,483,485,486,488,489,492,496,500,505,507,508,520,522,524,525,528,529,539,540,541,546,548,561,570,573,586,587,597,612,614,637,644,655,658,659,675 +0409_00007 10,11,12,15,19,179,180,256,284,285,286,287,300,309,333,334,339,340,341,342,345,346,347,352,353,356,357,366,367,371,372,375,385,394,407,417,431,435,442,447,471,491,517,521,525,529,549,553,557,565,567,571,572,574,575,579,583,585,593,596,600,604,608,609,618,619,620,635,638,641,642,644,656,661,665,668,669,678,679,680,681,684,689,690,697,699,709,710,711 +0409_00008 10,11,12,15,19,179,180,256,284,285,286,287,300,309,333,334,339,340,341,342,345,346,347,352,353,356,357,366,367,371,372,375,385,394,407,417,431,435,442,447,471,491,517,521,525,529,549,553,557,565,567,571,572,574,575,579,583,585,593,596,600,604,608,609,618,619,620,635,638,641,642,644,656,661,665,668,669,678,679,680,681,684,689,690,697,699,709,710,711 +0409_00009 10,11,12,13,15,19,20,144,150,179,180,181,182,183,186,190,193,200,256,284,285,286,287,309,333,334,335,336,339,340,341,342,345,346,347,352,353,356,357,366,367,371,372,375,382,383,385,391,392,406,407,417,431,435,442,447,471,477,491,499,517,521,525,541,542,543,545,549,553,557,565,566,568,571,572,574,575,579,583,585,590,593,595,596,600,604,605,607,608,609,614,615,618,619,620,621,627,631,633,635,638,641,642,652,656,657,661,663,664,665,667,668,669,678,679,680,681,683,684,689,690,691,692,697,698,699,700,701,702,703,704,709,710,711,712,713,715,736,756,757,762,777,778,780,798,799,801,819,820,822,825 +0409_00010 10,11,12,15,19,179,180,256,284,285,286,287,300,309,333,334,339,340,341,342,345,346,347,352,353,356,357,366,367,371,372,375,385,391,393,394,407,417,431,435,442,447,471,491,517,521,525,529,541,549,553,557,565,567,571,572,574,575,579,583,585,593,596,600,604,608,609,614,618,619,620,635,638,641,642,644,656,660,661,665,668,669,678,679,680,681,684,689,690,697,699,709,710,711 +0409_00011 10,11,12,13,15,19,20,21,144,150,179,180,181,182,183,186,187,193,200,256,284,285,286,287,309,333,334,335,338,339,340,341,342,345,346,347,352,353,356,357,366,367,371,372,375,382,383,385,391,392,406,407,417,421,431,433,435,442,444,447,463,471,477,491,499,517,521,525,536,538,541,542,543,545,549,553,557,565,566,567,568,571,574,575,579,580,583,585,590,593,595,596,600,604,605,606,607,608,609,614,615,618,619,620,621,627,631,633,635,638,640,641,642,652,656,657,660,661,663,665,667,669,678,679,680,681,682,683,684,685,687,689,690,691,692,693,694,696,697,698,699,700,701,702,703,704,705,706,708,709,710,711,712,713,715,736,756,757,762,777,778,780,798,799,801,804,819,820,822,825,827 +0409_00012 10,11,12,13,15,19,20,21,144,150,179,180,181,182,183,186,190,193,200,256,284,285,286,287,309,333,334,335,336,339,340,341,342,345,346,347,352,353,356,357,366,367,371,372,375,381,382,383,385,391,392,406,407,417,421,431,435,441,442,444,447,453,471,477,491,499,517,521,525,541,542,543,545,549,553,557,565,566,568,571,574,575,579,583,585,590,591,593,595,596,600,604,605,607,608,609,614,615,618,619,620,621,627,631,632,633,635,638,641,642,652,656,657,661,663,664,665,667,668,669,678,679,680,681,683,684,689,690,691,692,697,698,699,700,701,702,703,704,709,710,711,712,713,715,736,756,757,762,777,778,780,798,799,801,819,820,822,825 +0409_00013 10,11,12,15,19,20,179,180,256,284,285,286,287,300,309,333,341,342,345,352,353,356,371,372,375,377,378,382,383,385,391,393,394,407,417,421,435,438,440,442,444,447,450,452,465,471,491,496,499,503,517,521,525,542,543,546,547,549,550,553,557,565,571,574,575,579,583,585,586,591,593,596,600,601,604,607,608,609,614,618,619,620,629,634,635,638,641,642,644,646,652,656,657,658,661,665,666,668,669,678,679,680,681,683,684,690,722,785 +0409_00014 10,11,15,16,17,19,20,21,144,146,147,256,257,284,285,286,287,300,302,345,346,347,352,353,359,360,366,367,371,373,374,375,376,377,379,380,381,388,390,391,392,394,396,397,398,402,404,406,417,419,421,424,436,439,443,446,447,448,450,451,452,453,454,455,456,462,473,483,485,486,488,492,496,500,503,505,507,515,520,522,540,541,547,548,559,560,561,567,570,573,597,612,613,616,637,649,655,657,660,675 +0409_00015 10,11,12,15,19,20,284,285,286,287,300,309,333,334,336,345,346,352,353,366,375,381,394,407,421,441,444,453,529,536,580,583,593,618,638,644,680,681,683,684,685,686,690,693,700,709,710,711 +0409_00016 10,11,15,16,19,20,144,146,147,256,257,284,285,286,287,302,309,345,346,347,352,353,359,360,366,367,371,373,374,375,376,377,379,380,388,390,391,392,396,397,398,402,404,407,417,419,424,436,439,443,446,447,448,450,451,454,455,456,473,483,485,486,488,492,496,500,503,505,507,515,520,522,540,541,547,548,559,561,567,570,572,573,597,612,637,649,655,657,660,675 +0409_00017 10,11,12,15,16,17,19,20,34,179,180,181,182,186,256,257,258,284,285,286,294,300,306,333,341,345,346,352,354,356,359,366,371,372,373,374,376,377,378,380,384,385,388,390,391,394,397,404,415,417,419,435,436,438,442,443,446,447,448,450,451,454,458,460,465,466,471,473,483,484,485,488,491,492,496,503,505,507,517,520,521,522,524,525,531,532,533,539,540,541,546,547,550,553,556,557,561,565,571,573,577,579,583,585,586,593,594,596,597,600,601,602,604,608,609,614,619,622,629,634,635,637,641,644,655,658,661,665,666,669,675,678,679,680,684,726,789 +0409_00018 10,11,12,15,19,20,179,180,284,285,286,287,300,309,333,334,335,345,346,352,353,366,381,394,407,421,441,444,453,529,536,580,583,593,618,638,680,681,683,684,685,686,689,690,693,697,698,699,705,709,710,711,712 +0409_00019 10,11,12,15,179,180,256,284,285,286,300,333,334,339,341,345,346,352,356,357,366,371,372,375,385,394,417,431,435,442,447,471,491,517,521,525,529,553,557,565,571,579,583,585,593,596,600,604,608,609,619,635,641,644,661,665,669,678,679,680,684,689,697,709,710,711 +0409_00020 10,11,12,13,15,16,19,20,21,34,144,146,147,179,182,284,285,286,287,294,300,309,333,334,336,339,340,341,342,345,346,347,350,352,353,354,366,367,369,375,391,392,393,394,406,407,413,421,440,444,452,508,529,536,537,541,567,568,570,572,580,583,587,593,603,612,614,615,616,618,638,639,640,644,646,647,657,660,663,664,680,681,682,683,684,685,689,690,691,692,693,696,697,699,702,703,704,705,709,710,711 +0409_00021 10,11,12,13,15,16,19,20,21,34,144,146,147,179,180,256,284,285,286,287,294,300,333,334,339,341,342,345,346,350,352,353,354,356,357,366,367,369,371,372,375,377,378,382,383,384,385,391,392,393,394,406,413,415,417,421,431,435,438,440,442,444,447,450,452,458,460,465,466,471,477,491,494,499,501,503,508,521,525,529,532,533,534,536,541,542,543,546,547,549,550,553,554,557,565,566,570,571,574,575,579,580,582,583,585,587,590,593,595,596,598,601,604,605,607,608,609,612,614,619,620,624,626,627,629,634,635,638,639,641,642,643,644,646,647,652,653,656,657,659,661,665,666,667,669,672,673,678,679,680,681,684,685,689,690,692,693,696,699,704,705,708,709,710,711,717,721,737,743,757,768,780,784,800,806,820,831 +0409_00022 10,11,12,15,16,17,19,20,179,180,181,182,186,256,257,258,284,285,286,287,300,333,334,342,345,346,352,353,356,357,359,366,367,371,372,373,374,375,376,377,379,380,382,383,385,388,390,391,394,397,404,406,417,419,431,435,436,439,442,443,446,447,448,450,451,454,465,471,473,477,483,485,488,491,492,496,499,505,507,520,521,522,524,525,531,539,541,542,543,545,546,549,550,553,556,557,561,565,566,568,571,573,574,575,576,577,579,583,585,586,590,593,594,595,596,597,600,602,604,605,607,609,614,619,620,622,627,629,631,635,637,638,640,641,642,652,654,655,656,658,661,663,665,666,667,669,675,678,679,680,681,684,689,690,691,697,698,699,700,701,702,709,710,711,715,736,741,762,778,799,804,825 +0409_00023 10,11,12,15,16,19,20,34,35,144,146,147,179,180,256,257,258,284,285,286,294,300,306,333,341,345,346,350,352,354,356,359,366,369,371,372,373,374,376,377,378,380,384,385,388,391,394,397,404,413,415,417,419,422,435,436,438,442,443,446,447,448,450,451,454,458,460,465,466,471,473,474,475,476,481,483,484,485,488,490,491,492,496,501,503,507,508,509,512,514,517,521,522,525,532,533,534,540,541,546,547,550,553,557,561,565,571,579,583,585,593,596,600,601,604,608,609,619,634,635,641,644,655,661,665,666,669,675,678,679,680,684,726,789 +0409_00024 10,11,12,15,179,180,256,284,285,286,300,333,334,339,341,345,346,352,356,357,366,371,372,375,385,391,393,394,417,431,435,442,447,471,491,517,521,525,529,541,553,557,565,571,579,583,585,593,596,600,604,608,609,614,619,635,641,644,661,665,669,678,679,680,684,689,697,709,710,711 +0409_00025 10,11,12,15,16,19,20,144,146,147,284,285,286,287,300,333,339,341,345,346,352,353,366,375,391,392,394,421,440,444,452,536,537,541,570,580,593,603,612,614,644,646,647,657,686 +0409_00026 10,11,12,15,19,20,144,150,179,180,256,284,285,286,287,300,333,334,339,341,342,345,346,352,353,356,357,366,367,368,371,372,375,381,382,383,385,394,406,417,431,435,442,447,471,477,491,499,517,521,525,529,542,543,545,549,553,557,564,565,566,568,571,574,575,579,583,585,590,593,595,596,600,604,605,607,608,609,611,619,620,627,631,635,638,641,642,644,652,656,661,662,663,665,667,669,678,679,680,681,684,689,690,692,697,699,700,704,709,710,711,715,736,762,778,799,825 +0409_00027 10,11,12,15,16,19,20,34,179,180,181,182,186,256,257,258,284,285,286,294,300,306,333,341,345,346,352,354,356,359,366,371,372,373,374,376,377,378,379,380,384,385,388,391,394,397,404,415,417,419,435,436,438,439,442,443,446,447,448,450,451,454,458,460,465,466,471,473,483,484,485,488,491,492,496,503,507,517,521,522,524,525,531,532,533,539,540,541,546,547,550,553,556,557,561,565,571,577,578,579,583,585,586,593,596,600,601,604,608,609,614,619,629,634,635,641,644,655,657,658,661,665,666,669,675,678,679,680,684,726,789 +0409_00028 10,11,12,15,19,20,144,150,179,180,256,284,285,286,287,300,333,334,339,341,342,345,346,352,353,356,357,366,367,368,371,372,375,381,382,383,385,391,393,394,406,417,431,435,442,447,471,477,491,499,517,521,525,529,541,542,543,545,549,553,557,564,565,566,568,571,574,575,579,583,585,590,593,595,596,600,604,605,607,608,609,611,614,619,620,627,631,635,638,641,642,644,652,656,657,661,662,663,665,667,669,678,679,680,681,684,689,690,692,697,699,700,703,704,709,710,711,715,736,762,778,799,825 +0409_00029 10,11,12,15,16,19,179,180,256,284,285,286,287,300,333,334,341,345,346,352,353,356,357,366,371,372,375,377,378,385,391,392,393,394,417,421,431,435,438,440,442,444,447,450,452,465,471,491,496,517,521,525,537,541,546,550,553,557,565,570,571,579,583,585,586,593,596,600,601,603,604,608,609,612,614,619,629,634,635,641,644,646,657,658,661,665,666,669,678,679,680,684,689,698,709,710,711,735,759,798,822 +0409_00030 10,11,12,15,16,17,19,20,34,179,180,181,182,186,256,257,258,284,285,286,294,300,306,333,341,345,346,352,354,356,358,359,366,371,372,373,374,375,376,377,378,380,384,385,388,390,391,394,397,404,415,417,419,432,435,436,438,442,443,446,447,448,450,451,454,458,460,465,466,471,473,483,484,485,488,491,492,496,503,505,507,517,520,521,522,524,525,531,532,533,539,540,541,546,547,550,553,556,557,561,565,571,573,577,579,583,585,586,593,594,596,597,600,601,602,604,608,609,614,619,622,629,634,635,637,641,644,655,658,661,665,666,669,675,678,679,680,684,726,789 +0409_00031 10,11,15,16,17,19,20,144,146,147,179,181,182,256,257,258,259,284,285,286,287,300,333,341,352,353,356,358,359,360,366,374,375,376,377,378,379,380,382,385,387,388,389,390,391,392,393,394,397,398,400,401,404,417,419,421,432,438,439,440,442,443,444,448,450,451,452,454,465,473,483,485,486,488,489,492,494,495,496,500,505,507,520,522,524,528,529,531,536,537,539,541,546,548,550,554,556,561,570,573,581,586,594,597,602,603,612,614,622,625,629,637,646,647,648,651,655,658,674,675 +0409_00032 10,11,12,13,15,16,19,20,21,34,130,132,133,179,180,184,185,186,256,284,285,286,287,294,300,309,333,334,339,341,345,346,350,352,353,354,356,357,366,369,371,372,375,381,385,391,392,393,394,407,413,417,421,431,435,438,440,441,442,444,447,450,452,453,465,471,490,491,508,517,521,525,529,536,537,541,550,553,554,557,565,567,570,571,574,579,580,581,583,585,587,593,596,598,600,603,604,608,609,612,614,619,620,634,635,641,644,646,647,657,659,660,661,665,668,669,672,678,679,680,684,685,689,693,697,705,709,710,711 +0409_00033 10,11,12,13,15,16,19,179,180,181,182,186,188,189,193,214,219,220,256,257,258,284,285,286,287,309,333,334,339,341,342,345,346,352,353,356,357,359,366,371,372,373,374,375,376,377,379,380,382,383,385,388,391,392,397,404,407,417,419,431,435,436,439,442,443,446,447,448,450,451,454,462,465,471,473,483,485,488,491,492,496,498,499,507,517,520,521,522,524,525,531,539,541,542,543,544,546,549,550,553,556,557,561,565,567,570,571,574,575,577,578,579,583,585,586,588,591,593,596,597,600,601,604,607,608,609,612,614,618,619,620,629,634,635,637,638,641,642,652,655,656,657,658,660,661,665,666,668,669,675,678,679,680,681,683,684,689,690,697,698,699,700,709,710,711,713,756,819 +0409_00034 10,11,12,15,16,19,20,34,144,146,147,179,180,256,257,258,284,285,286,287,294,300,302,306,333,334,341,345,352,353,354,356,357,358,359,371,372,375,377,378,382,384,385,388,394,396,415,417,419,421,424,431,432,435,438,440,442,443,444,447,450,452,455,458,460,465,466,471,484,491,494,499,503,515,517,521,524,525,531,532,533,536,539,540,542,546,547,549,550,553,554,556,557,559,560,565,571,574,575,579,580,581,583,585,593,594,596,600,601,602,604,607,608,609,619,620,622,624,625,634,635,638,639,641,644,652,653,661,665,666,669,672,674,678,679,680,684,709,726,789 +0409_00035 10,11,12,13,15,19,20,179,180,186,187,256,284,285,286,287,309,333,334,336,338,342,345,346,352,353,356,357,366,367,371,372,375,382,383,385,391,392,406,407,417,431,435,442,447,471,477,491,499,517,521,525,541,542,543,549,553,557,565,566,571,574,575,579,583,585,590,593,595,596,600,604,605,607,609,614,618,619,620,627,635,638,639,641,642,652,656,661,665,667,668,669,678,679,680,681,682,684,689,690,697,698,699,700,709,710,711,713,736,799,819,820 +0409_00036 10,11,12,15,16,19,179,180,181,182,186,256,284,285,286,287,300,333,339,341,345,346,352,353,356,366,371,372,375,377,378,385,391,392,393,394,417,421,435,438,440,442,444,447,450,452,465,471,491,496,503,517,521,525,529,536,541,546,547,550,553,557,565,571,579,583,585,586,593,594,596,600,601,604,608,609,614,619,629,634,635,641,644,646,647,657,658,661,665,666,669,678,679,680,684 +0409_00037 10,11,12,13,15,19,20,21,144,150,179,180,181,182,183,186,190,193,200,256,284,285,286,287,333,334,335,336,339,340,341,342,345,346,347,352,353,356,357,366,367,371,372,375,381,382,383,385,391,392,406,417,421,431,435,441,442,444,447,453,471,477,491,499,517,521,525,541,542,543,545,549,553,557,565,566,568,571,574,575,579,583,585,590,593,595,596,600,604,605,607,608,609,614,615,619,620,621,623,627,631,633,635,638,641,642,652,656,657,661,663,665,667,669,678,679,680,681,683,684,689,690,691,692,697,698,699,700,701,702,703,704,709,710,711,712,713,715,736,756,757,762,777,778,780,798,799,801,819,820,822,825 +0409_00038 10,11,12,15,16,17,179,180,181,182,186,188,189,193,256,257,258,259,260,284,285,286,300,333,334,341,345,352,356,357,358,359,360,371,372,376,377,378,379,380,385,387,388,389,390,391,394,397,404,417,419,431,432,435,438,439,442,443,447,450,451,454,465,471,473,483,485,486,488,491,496,500,505,507,517,520,521,524,525,531,539,546,548,550,553,556,557,561,565,570,571,573,577,578,579,583,585,586,593,594,596,597,600,602,604,608,609,612,614,619,622,629,634,635,637,641,655,657,658,661,665,666,669,675,678,679,680,684,689,697,709,710,711 +0409_00039 10,11,12,13,15,16,19,20,21,22,179,180,183,186,187,190,193,200,256,284,285,286,287,300,309,333,334,336,338,339,341,342,345,346,352,353,356,357,366,371,372,375,382,383,385,391,392,394,407,417,421,431,433,435,440,442,444,447,452,463,465,471,491,499,517,521,525,536,537,538,541,542,543,549,553,554,557,565,568,571,574,575,576,579,580,581,582,583,585,589,591,593,596,600,603,604,607,609,614,618,619,620,635,638,639,640,641,642,643,652,656,661,664,665,668,669,672,678,679,680,681,682,683,684,685,686,687,689,690,691,692,693,694,695,697,698,699,700,702,703,704,705,707,709,710,711,713,736,756,757,777,778,798,799,819,820 +0409_00040 10,11,12,13,15,19,20,179,180,186,187,256,284,285,286,287,300,309,333,334,336,338,342,345,346,352,353,356,357,366,367,371,372,375,382,383,385,391,393,394,406,407,417,431,435,442,447,471,477,491,499,517,521,525,529,541,542,543,549,553,557,565,566,571,574,575,579,583,585,590,593,595,596,600,604,605,607,608,609,614,618,619,620,627,635,638,639,641,642,644,652,656,661,665,667,669,678,679,680,681,684,689,690,697,698,699,700,709,710,711,713,715,778 +0409_00041 10,11,12,15,16,19,20,179,180,256,284,285,286,287,333,334,339,341,342,345,346,352,353,356,357,366,371,372,375,381,382,383,385,391,392,406,417,421,431,435,442,447,452,453,465,471,477,491,499,517,521,525,541,542,543,549,550,553,557,565,566,571,574,575,579,583,585,590,593,595,596,600,604,605,607,608,609,613,614,619,620,623,627,629,634,635,638,641,642,646,647,652,656,661,665,667,669,678,679,680,681,683,684,689,690,697,699,700,709,710,711,736,799 +0409_00042 10,11,12,15,16,17,19,20,34,35,144,146,147,179,180,256,257,258,284,285,286,294,300,301,306,333,341,345,352,354,356,359,371,372,375,376,377,378,380,384,385,394,413,415,417,419,422,423,435,438,442,443,447,450,451,458,460,465,466,468,471,481,484,487,490,491,503,508,512,516,517,518,521,525,532,533,540,546,547,550,553,557,565,571,579,583,585,593,596,600,601,604,608,609,619,634,635,636,641,644,645,661,665,666,669,678,679,680,684,726,789 +0409_00043 10,11,12,13,15,19,20,21,144,146,147,179,180,181,182,186,256,284,285,286,287,333,334,336,339,340,341,342,345,346,347,352,353,356,357,366,367,371,372,375,381,385,391,392,406,417,421,431,435,441,442,444,447,453,471,491,494,517,521,525,536,541,549,553,554,557,565,571,574,575,579,580,581,582,583,585,593,595,596,598,600,604,605,609,614,615,619,620,624,635,638,639,640,641,642,643,656,657,661,665,667,669,672,673,678,679,680,681,684,685,689,690,692,693,696,697,698,699,703,704,705,708,709,710,711 +0409_00044 10,11,12,15,19,20,179,180,256,284,285,286,287,300,309,333,334,339,340,341,342,345,346,347,352,353,356,357,366,367,371,372,375,382,383,385,391,393,394,406,407,417,431,435,442,447,471,477,491,499,517,521,525,529,541,542,543,549,553,557,565,566,567,568,571,572,574,575,579,583,585,590,595,596,600,604,605,607,609,614,615,619,620,621,627,633,635,638,639,641,642,644,652,656,657,660,661,663,664,665,667,669,678,679,680,681,689,690,697,699,709,710,711,715,778 +0409_00045 10,11,12,15,16,17,19,20,34,179,180,181,182,186,256,257,258,284,285,286,294,300,306,333,341,345,352,354,356,358,359,371,372,375,376,377,378,380,384,385,388,390,391,394,397,404,415,417,419,432,435,438,442,443,447,450,451,454,458,460,465,466,471,473,483,484,485,488,491,496,503,505,507,517,520,521,524,525,531,532,533,539,540,546,547,550,553,556,557,561,565,571,573,579,583,585,586,593,594,596,597,600,601,602,604,608,609,614,619,622,629,634,635,637,641,644,655,658,661,665,666,669,675,678,679,680,684,726,789 +0409_00046 10,11,12,13,15,16,19,20,21,22,179,180,183,186,187,190,193,200,256,284,285,286,287,300,309,333,334,336,338,339,340,341,342,345,346,347,352,353,356,357,366,367,371,372,375,382,383,385,391,392,394,407,417,421,431,433,435,440,442,444,447,452,463,465,471,491,499,517,521,525,536,537,538,541,542,543,549,553,554,557,565,568,571,572,574,575,576,579,580,581,582,583,585,589,591,593,596,600,603,604,607,609,614,618,619,620,635,638,639,640,641,642,643,652,656,661,664,665,668,669,672,678,679,680,681,682,683,684,685,686,687,689,690,691,692,693,694,695,697,698,699,700,702,703,704,705,707,709,710,711,713,736,756,757,777,778,798,799,804,819,820 +0409_00047 10,11,12,15,16,17,19,20,144,146,147,179,181,182,256,257,258,259,284,285,286,287,333,341,352,353,356,358,359,360,366,374,375,376,377,378,379,380,382,385,387,388,389,390,391,392,397,398,404,417,419,421,432,438,439,440,442,443,444,448,450,451,452,454,465,473,483,485,486,488,492,494,495,496,500,505,507,520,522,524,531,536,537,539,541,546,548,550,554,556,561,570,573,581,586,594,597,602,603,612,614,622,625,629,637,646,647,648,651,655,658,674,675 +0409_00048 10,11,12,15,16,17,19,20,34,179,180,181,182,186,256,257,258,284,285,286,287,294,300,306,333,341,345,352,353,354,356,359,366,367,371,372,374,375,376,377,378,379,380,382,384,385,388,390,391,394,397,404,406,415,417,419,435,438,439,442,443,447,448,450,451,454,458,460,465,466,471,473,477,483,484,485,488,491,492,496,499,503,505,507,517,520,521,522,524,525,531,532,533,539,540,541,542,543,546,547,549,550,553,556,557,561,565,566,571,573,574,579,583,585,586,590,593,594,595,596,597,600,601,602,604,605,608,609,614,619,622,627,629,634,635,637,639,641,644,653,655,658,661,665,666,667,669,675,678,679,680,684,726,789 +0409_00049 10,11,12,13,15,16,19,20,21,179,180,181,182,186,256,284,285,286,287,333,334,337,341,345,346,352,353,356,366,367,371,372,375,377,378,381,385,391,392,406,417,421,435,438,440,441,442,444,447,450,452,453,465,471,491,496,503,517,521,525,536,537,541,546,547,550,553,557,565,567,571,579,580,581,583,585,586,593,594,596,600,601,603,604,608,609,614,616,619,629,634,635,638,639,641,646,657,658,660,661,665,666,669,678,679,680,683,684,686,709,711 +0409_00050 10,11,12,13,15,16,179,180,181,182,186,188,189,193,214,219,220,256,257,258,284,285,286,333,334,339,341,345,346,352,356,357,359,366,371,372,373,374,375,376,377,379,380,385,388,391,392,397,404,417,419,431,435,436,439,442,443,446,447,448,450,451,454,465,471,473,483,485,488,491,492,496,503,507,517,520,521,522,524,525,531,539,540,541,546,547,550,553,556,557,561,565,570,571,577,578,579,583,585,586,593,596,597,600,601,604,608,609,612,614,619,629,634,635,637,641,655,657,658,661,665,666,669,675,678,679,680,684,689,697,698,709,710,711,713,756,819 +0409_00051 10,11,12,13,15,16,19,144,146,147,179,180,181,182,186,256,257,258,259,260,284,285,286,287,333,334,341,345,346,352,353,356,357,358,359,360,366,371,372,373,374,375,376,377,379,380,385,388,389,390,391,392,397,398,404,405,417,419,421,431,432,435,436,438,439,440,442,443,444,446,447,448,450,451,452,454,465,471,473,483,485,486,488,491,492,496,500,503,505,507,517,520,521,522,524,525,531,536,539,540,541,546,547,548,550,553,556,557,561,565,570,571,573,577,578,579,580,581,583,585,586,593,594,596,597,598,600,601,604,608,609,612,614,619,629,634,635,637,641,647,655,657,658,661,665,666,669,675,678,679,680,684,685,686,689,693,697,698,705,709,710,711,714,777 +0409_00052 10,11,12,13,15,19,20,21,144,146,147,179,180,181,182,186,256,284,285,286,287,309,333,334,336,339,340,341,342,345,346,347,352,353,356,357,366,367,371,372,375,381,385,391,392,406,407,417,421,431,435,441,442,444,447,453,471,491,494,517,521,525,536,541,549,553,554,557,565,571,574,575,579,580,581,582,583,585,593,595,596,598,600,604,605,609,614,615,618,619,620,624,635,638,639,640,641,642,643,656,657,661,665,667,669,672,673,678,679,680,681,684,685,689,690,692,693,696,697,698,699,703,704,705,708,709,710,711 +0409_00053 10,11,12,13,15,16,179,180,181,182,186,188,189,193,214,219,220,256,257,258,284,285,286,300,333,334,339,341,345,346,352,356,357,359,366,371,372,373,374,376,377,379,380,385,388,391,392,393,394,397,404,417,419,431,435,436,439,442,443,446,447,448,450,451,454,465,471,473,483,485,488,491,492,496,503,507,517,520,521,522,524,525,529,531,539,540,541,546,547,550,553,556,557,561,565,570,571,577,578,579,583,585,586,593,596,597,600,601,604,608,609,612,614,619,629,634,635,637,641,644,655,657,658,661,665,666,669,675,678,679,680,684,689,697,698,709,710,711,713,756,819 +0409_00054 10,11,12,15,16,19,20,34,144,146,147,179,180,256,257,258,284,285,286,287,294,300,302,306,333,341,342,345,352,353,354,356,359,371,372,375,376,377,378,379,380,382,384,385,388,394,396,415,417,419,421,424,433,435,438,439,442,443,444,447,450,451,455,458,460,465,466,471,484,491,494,499,503,515,517,521,524,525,531,532,533,536,539,540,542,543,546,547,549,550,553,554,556,557,559,565,571,574,579,581,583,585,593,596,600,601,604,608,609,619,625,634,635,639,641,644,653,661,665,666,669,674,678,679,680,684,726,789 +0409_00055 10,11,12,13,15,16,19,144,146,147,179,180,183,184,185,186,193,256,257,258,284,285,286,287,300,333,334,336,339,341,345,346,352,353,356,357,358,359,366,371,372,373,374,375,377,378,385,386,387,388,391,392,393,394,397,400,401,404,417,419,421,431,432,435,436,438,440,442,443,444,446,447,448,450,452,454,465,471,473,483,491,492,496,503,507,517,521,522,524,525,528,529,531,536,539,540,541,546,547,550,553,556,557,565,571,577,578,579,581,583,585,586,593,594,596,600,601,604,608,609,614,619,629,634,635,641,644,646,647,657,658,661,665,666,669,678,679,680,684,689,697,698,709,710,711,713,738,756,759,780,798,801,819,822 +0409_00056 10,11,12,15,16,19,20,34,144,146,147,179,180,256,257,258,284,285,286,287,294,300,306,333,341,342,345,352,353,354,356,358,359,371,372,375,376,377,378,380,382,384,385,388,391,394,397,404,406,410,415,417,419,421,432,433,435,438,442,443,444,447,450,451,452,454,458,460,462,465,466,471,473,477,483,484,485,488,491,493,495,496,498,499,503,507,517,521,524,525,532,533,536,537,539,540,542,544,546,547,550,553,557,560,561,565,566,567,571,579,583,585,586,590,593,596,600,601,603,604,608,609,613,614,616,619,627,634,635,641,644,646,655,658,660,661,665,666,669,675,678,679,680,684,726,789 +0409_00057 10,11,12,15,16,17,19,20,34,179,180,181,182,186,256,257,258,284,285,286,287,294,300,301,306,333,341,345,352,353,354,356,359,367,371,372,375,376,377,378,379,380,382,384,385,388,394,406,415,417,419,423,435,438,439,442,443,447,450,451,458,460,465,466,468,471,477,478,484,487,491,499,503,516,517,518,521,524,525,531,532,533,539,540,542,543,546,547,549,550,553,556,557,565,566,571,574,575,577,579,583,585,590,593,595,596,600,601,604,605,607,608,609,617,619,620,627,634,635,636,638,641,642,644,645,652,656,661,665,666,667,669,678,679,680,683,684,726,789 +0409_00058 10,11,12,15,16,17,19,20,21,34,179,180,181,182,186,256,257,258,284,285,286,287,294,300,306,333,341,342,345,352,353,354,356,359,366,367,371,372,374,375,376,377,378,379,380,382,383,384,385,388,390,391,394,397,404,406,415,417,419,435,438,439,442,443,447,448,450,451,454,458,460,462,465,466,471,473,477,483,484,485,488,491,492,496,498,499,503,505,507,517,520,521,522,524,525,531,532,533,539,541,542,544,545,546,547,549,550,553,556,557,561,565,566,567,568,571,573,574,579,583,585,586,590,593,594,595,596,597,600,601,602,604,605,608,609,614,616,619,622,627,629,631,634,635,637,639,641,644,653,655,658,660,661,663,665,666,667,669,675,678,679,680,684,726,789 +0409_00059 10,11,12,13,15,19,20,179,180,186,187,256,284,285,286,287,309,333,334,336,338,342,345,346,352,353,356,357,366,367,371,372,375,382,383,385,391,392,406,407,417,431,435,442,447,471,477,491,499,517,521,525,541,542,543,549,553,557,565,566,571,574,575,579,583,585,590,593,595,596,600,604,605,607,608,609,614,618,619,620,627,635,638,639,641,642,652,656,661,665,667,669,678,679,680,681,684,689,690,697,698,699,700,709,710,711,713,715,778 +0409_00060 10,11,12,13,15,16,19,179,180,181,182,186,187,193,256,258,284,285,286,287,333,334,339,341,345,346,352,353,356,357,366,371,372,375,377,378,385,391,392,417,421,431,435,438,440,442,444,447,450,452,465,471,491,496,503,517,521,525,536,541,546,547,550,553,557,565,571,579,583,585,586,593,594,596,600,601,604,608,609,614,619,629,634,635,641,646,647,657,658,661,665,666,669,678,679,680,684,689,697,709,710,711 +0409_00061 10,11,12,13,15,19,20,21,144,150,179,180,181,182,183,186,187,193,194,200,207,256,284,285,286,287,300,309,333,334,335,336,338,339,340,341,342,345,346,347,352,353,356,357,366,367,371,372,375,382,383,385,391,393,394,406,407,417,431,435,442,447,471,477,491,499,517,521,525,529,541,542,543,545,549,553,557,565,566,568,571,574,575,579,583,585,590,591,593,595,596,600,604,605,607,608,609,614,615,618,619,620,621,627,631,632,633,635,638,640,641,642,644,652,656,657,661,663,664,665,667,668,669,678,679,680,681,682,683,684,689,690,691,692,697,698,699,700,701,702,703,704,709,710,711,712,713,715,736,756,757,762,777,778,780,798,799,801,819,820,822,825 +0409_00062 10,11,12,15,16,19,20,179,180,256,284,285,286,287,300,333,334,339,341,345,346,347,352,353,356,357,366,367,371,372,375,385,391,393,394,406,417,421,431,435,440,442,444,447,452,465,471,491,517,521,525,529,536,537,541,550,553,557,565,567,570,571,579,582,583,585,593,596,600,603,604,608,609,612,614,616,619,629,634,635,639,641,643,644,646,647,657,660,661,665,669,678,679,680,684,689,709,710,711 +0409_00063 10,11,12,13,15,144,146,147,179,180,186,187,256,258,284,285,286,333,334,335,339,341,345,346,352,356,357,366,371,372,375,385,391,392,417,431,435,438,442,447,450,471,491,503,517,521,525,541,553,557,565,571,579,583,585,593,596,600,604,608,609,614,619,635,641,657,661,665,669,678,679,680,684,689,697,698,709,710,711,712,713 +0409_00064 10,11,12,15,16,19,20,179,180,181,182,186,256,284,285,286,287,300,333,334,335,345,352,353,356,357,366,371,372,375,376,385,391,393,394,417,421,431,435,440,442,444,447,452,471,491,517,521,525,529,536,541,553,557,561,565,571,579,580,581,583,585,589,593,594,596,598,600,604,608,609,614,619,635,637,641,647,648,655,661,665,669,678,679,680,684,685,689,693,697,698,705,709,710,711,712,713 +0409_00065 10,11,12,13,15,19,20,179,180,186,187,256,258,284,285,286,287,300,309,333,334,339,340,341,342,345,346,347,352,353,356,357,366,367,371,372,375,382,383,385,386,391,393,394,406,407,417,431,435,442,447,471,477,491,499,517,521,525,529,541,542,543,549,553,557,565,566,567,568,571,572,574,575,579,583,585,590,595,596,600,604,605,607,609,614,615,619,620,621,627,633,635,638,639,641,642,644,652,656,657,660,661,663,664,665,667,669,678,679,680,681,689,690,697,699,700,709,710,711,713,736,756,757,799,819,820 +0409_00066 10,11,12,15,19,20,144,150,179,180,256,284,285,286,287,300,333,334,339,341,342,345,346,352,353,356,357,366,367,368,371,372,375,381,382,383,385,391,393,394,406,417,431,435,442,447,471,477,491,499,517,521,525,529,541,542,543,545,549,553,557,564,565,566,568,571,574,575,579,583,585,590,593,595,596,600,604,605,607,608,609,611,614,619,620,627,631,635,638,641,642,644,652,656,661,662,663,665,667,669,678,679,680,681,684,689,690,692,697,699,700,703,704,709,710,711,715,736,762,778,799,825 +0409_00067 10,11,12,13,14,15,16,19,20,21,22,179,182,186,189,284,285,286,287,309,333,334,336,338,339,340,341,342,345,346,347,348,352,353,366,367,368,375,381,391,392,406,407,421,441,444,453,536,541,564,567,568,572,580,582,583,593,611,614,615,618,638,639,640,643,657,660,662,663,664,680,681,682,683,684,685,689,690,691,692,693,694,697,698,699,700,701,702,703,705,706,709,710,711 +0409_00068 10,11,12,15,16,17,19,20,21,34,179,180,181,182,186,256,257,258,284,285,286,287,294,300,306,333,341,345,352,353,354,356,359,367,371,372,375,376,377,378,379,380,382,384,385,388,390,391,394,397,404,406,415,417,419,435,438,439,442,443,447,450,451,454,458,460,465,466,471,473,477,483,484,485,488,491,496,499,503,505,507,517,520,521,524,525,531,532,533,539,540,542,543,546,547,549,550,553,556,557,561,565,566,571,573,574,579,583,585,586,590,593,594,595,596,597,600,601,602,604,605,608,609,614,619,622,627,629,634,635,637,639,641,644,653,655,658,661,665,666,667,669,675,678,679,680,684,726,789 +0409_00069 10,11,12,13,15,19,179,180,186,187,214,220,256,258,284,285,286,287,333,334,342,345,346,347,352,353,356,357,366,367,371,372,375,382,383,385,391,392,406,417,431,435,442,447,471,477,491,499,517,521,525,541,542,543,549,553,557,565,566,571,574,575,579,583,585,590,595,596,600,604,605,607,609,614,615,619,620,621,627,633,635,638,641,642,652,656,661,665,667,669,678,679,680,681,689,690,697,698,699,700,709,710,711,713,756,757,819,820 +0409_00070 10,11,12,13,15,16,19,20,34,179,180,181,182,186,187,193,214,219,220,256,258,284,285,286,287,294,309,333,334,341,345,346,347,352,353,354,356,357,366,367,371,372,376,377,378,384,385,391,392,406,407,413,417,419,431,435,438,439,442,443,447,450,451,454,465,471,488,491,501,503,508,517,520,521,525,532,533,534,539,541,546,547,550,553,556,557,565,567,568,570,571,572,577,579,583,585,587,593,596,597,600,601,604,608,609,612,614,615,616,619,629,634,635,641,657,659,660,661,663,664,665,666,669,678,679,680,684,689,709,710,711,758,768,821,831 +0409_00071 10,11,12,13,15,16,19,20,21,22,179,180,183,186,187,190,193,200,256,284,285,286,287,300,309,333,334,336,338,339,340,341,342,345,346,347,352,353,356,357,366,367,371,372,375,382,383,385,391,392,394,407,417,421,431,433,435,440,442,444,447,452,463,465,471,491,499,517,521,525,536,537,538,541,542,543,549,553,554,557,565,568,571,572,574,575,576,579,580,581,582,583,585,589,591,593,596,600,603,604,607,609,614,618,619,620,635,638,639,640,641,642,643,652,656,661,664,665,668,669,672,678,679,680,681,682,683,684,685,686,687,689,690,691,693,694,695,697,698,699,700,702,705,707,709,710,711,713,736,756,757,777,778,798,799,804,819,820 +0409_00072 10,11,12,15,16,17,19,20,34,179,180,181,182,186,187,193,256,257,258,260,284,285,286,294,300,306,333,341,345,346,352,354,356,358,359,366,371,372,373,374,376,377,378,379,380,384,385,387,388,391,394,397,404,415,417,419,432,435,436,438,439,442,443,446,447,448,450,451,454,458,460,465,466,471,473,483,484,485,486,488,491,492,496,500,503,507,517,521,522,524,525,531,532,533,539,540,541,546,547,548,550,553,556,557,561,565,570,571,577,578,579,583,585,586,593,596,600,601,604,608,609,612,614,619,629,634,635,641,644,655,657,658,661,665,666,669,675,678,679,680,684,726,771,789,834 +0409_00073 10,11,12,13,15,19,20,21,34,144,145,179,180,228,229,284,285,286,287,294,309,333,334,335,336,340,342,345,346,347,350,352,353,354,366,367,369,375,381,391,392,406,407,413,417,421,433,435,441,442,444,447,453,491,508,517,536,541,557,572,580,583,615,618,638,641,642,657,659,680,681,682,685,687,689,690,693,694,697,698,699,700,705,706,709,710,711,712,713,777,798,819,861 +0409_00074 10,11,12,13,14,15,19,20,21,22,23,179,182,186,189,193,196,284,285,286,287,309,333,334,336,338,339,340,341,342,345,346,347,348,352,353,366,367,368,375,381,391,392,406,407,417,421,431,433,435,437,441,442,444,447,449,453,491,517,525,536,541,554,557,564,565,567,568,572,580,582,583,593,600,611,614,615,616,618,638,639,640,641,642,643,660,661,662,663,664,665,672,673,679,680,681,682,685,687,689,690,691,693,694,697,698,699,701,702,705,706,709,710,711 +0409_00075 10,11,12,13,15,19,179,180,186,187,256,258,284,285,286,287,333,334,335,339,341,342,345,346,352,353,356,357,366,371,372,375,385,391,392,417,421,431,433,435,442,444,447,471,491,517,521,525,536,541,553,557,565,571,579,580,583,585,593,596,598,600,604,609,614,619,635,641,661,665,669,678,679,680,684,685,686,689,693,697,698,705,709,710,711,712,713 +0409_00076 10,11,12,13,14,15,19,20,21,22,179,182,186,189,284,285,286,287,309,333,334,336,338,339,340,341,342,345,346,347,348,352,353,366,367,368,375,381,391,392,406,407,421,433,441,444,453,536,541,564,567,568,572,580,582,583,593,611,614,615,618,638,639,640,643,660,662,663,664,680,681,682,685,687,689,690,691,693,694,697,698,699,700,701,702,705,706,709,710,711 +0409_00077 10,11,12,13,15,16,179,180,186,187,214,219,220,256,258,284,285,286,333,334,341,345,346,352,356,357,366,371,372,375,377,378,385,391,392,417,431,435,438,442,447,450,465,471,491,496,503,517,521,525,541,546,547,550,553,557,565,571,578,579,583,585,586,593,594,596,600,601,604,608,609,614,619,629,634,635,641,657,658,661,665,666,669,678,679,680,684,689,697,698,709,710,711,759,822 +0409_00078 10,11,12,13,15,19,34,144,147,179,180,186,187,256,257,258,260,284,285,286,287,294,300,333,334,340,342,345,346,347,350,352,353,354,356,357,366,367,369,371,372,375,382,383,384,385,386,391,393,394,406,413,417,422,431,435,442,447,471,472,477,481,491,499,501,508,514,517,521,525,529,532,533,541,542,543,549,553,557,565,566,571,574,575,579,583,585,587,590,593,595,596,600,604,605,607,609,614,615,619,620,621,627,633,635,638,639,641,642,644,652,656,659,661,665,667,669,678,679,680,681,684,689,690,697,699,700,709,710,711,713,736,756,757,799,819,820 +0409_00079 10,11,12,15,16,19,20,179,180,186,187,214,219,220,256,258,284,285,286,287,300,333,334,341,342,345,352,353,356,357,371,372,376,377,378,385,391,392,394,417,421,431,433,435,438,442,444,447,450,452,465,471,491,494,496,503,517,521,525,536,546,547,550,553,554,557,561,565,571,578,579,580,581,583,585,586,593,596,598,600,601,604,608,609,614,619,624,625,629,634,635,641,646,655,657,658,661,665,666,669,672,673,674,675,678,679,680,684,685,686,689,693,697,698,705,709,710,711,759,822 +0409_00080 10,11,12,13,15,179,180,186,187,214,218,256,258,284,285,286,333,334,345,346,352,356,357,366,371,372,375,385,391,392,417,431,435,442,447,471,491,517,521,525,541,553,557,565,571,579,583,585,596,600,604,609,614,619,635,641,661,665,669,678,679,680,689,697,698,709,710,711,713,756,819 +0409_00081 10,11,12,13,15,179,180,186,187,214,218,256,258,284,285,286,300,333,334,345,346,352,356,357,366,371,372,375,385,391,393,394,417,431,435,442,447,471,491,517,521,525,529,541,553,557,565,571,579,583,585,596,600,604,609,614,619,635,641,644,661,665,669,678,679,680,689,697,698,709,710,711,713,756,819 +0409_00082 10,11,12,13,14,15,19,20,21,22,179,182,186,189,284,285,286,287,309,333,334,336,338,339,340,341,342,345,346,347,348,352,353,366,367,368,375,381,391,392,406,407,421,433,441,444,453,536,541,564,567,568,572,580,582,583,593,611,614,615,618,638,639,640,643,660,662,663,664,680,681,682,685,687,689,690,691,693,694,697,698,699,700,701,702,705,706,709,710,711 +0409_00083 10,11,12,13,15,19,20,34,35,144,147,151,154,179,181,182,256,257,258,259,284,285,286,287,294,309,333,334,336,345,346,350,352,353,354,356,357,366,369,371,372,375,381,384,385,391,392,407,413,417,421,422,431,435,441,442,444,447,453,471,472,481,491,501,508,514,517,521,525,532,533,536,541,553,557,565,571,579,580,581,583,585,587,593,596,600,604,609,614,618,619,635,638,639,641,657,659,661,665,669,678,679,680,681,684,685,689,692,696,697,698,703,709,710,711 +0409_00084 10,11,12,15,19,20,21,144,150,179,180,181,182,186,256,257,258,284,285,286,287,309,333,334,341,342,345,346,352,353,356,357,358,359,366,367,368,371,372,373,374,375,377,378,381,382,383,385,386,387,388,391,392,397,398,404,406,407,417,419,421,431,432,433,435,436,438,441,442,443,444,446,447,448,450,453,454,465,471,473,477,483,491,492,494,496,499,503,507,521,522,524,525,531,536,539,540,541,542,543,545,546,547,549,550,553,554,556,557,564,565,566,568,571,574,575,577,578,579,580,581,582,583,585,586,589,590,593,595,596,598,601,604,605,607,608,609,611,614,618,619,620,624,625,627,629,631,634,635,638,639,641,642,643,652,653,656,657,658,661,662,663,665,666,667,668,669,672,673,674,678,679,680,681,683,684,685,687,689,690,692,693,694,696,697,698,699,700,703,704,705,706,708,709,710,711,715,722,736,743,759,762,778,785,799,806,822,825 +0409_00085 10,11,12,15,16,19,179,180,186,187,214,219,220,256,258,284,285,286,287,300,333,334,341,345,352,356,357,371,372,376,377,378,385,391,392,394,417,421,431,435,438,442,447,450,452,465,471,491,496,503,517,521,525,546,547,550,553,557,561,565,571,578,579,583,585,586,593,596,600,601,604,608,609,614,619,629,634,635,641,646,655,657,658,661,665,666,669,675,678,679,680,684,689,709,710,711,759,822 +0409_00086 10,11,12,15,16,19,20,179,180,186,187,214,219,220,256,258,284,285,286,287,300,302,333,334,341,345,346,352,353,356,357,366,371,372,377,378,385,391,393,394,396,402,417,419,421,424,431,432,435,438,440,442,443,444,447,450,452,454,455,456,465,471,491,496,503,515,517,521,525,537,539,546,547,550,553,556,557,559,565,570,571,577,579,583,585,586,593,596,600,601,604,608,609,612,614,619,629,634,635,641,644,646,657,658,661,665,666,669,678,679,680,684,689,697,698,709,710,711,729,738,759,792,801,822 +0409_00087 10,11,12,13,15,16,17,34,144,147,179,180,181,182,186,214,219,220,256,257,258,284,285,286,294,300,333,334,341,345,346,352,354,356,357,366,371,372,375,376,377,378,384,385,391,392,393,394,413,417,419,422,431,435,438,439,442,443,447,450,451,454,465,471,472,481,488,490,491,496,501,503,508,509,512,514,517,520,521,525,532,533,539,541,546,547,548,550,553,556,557,565,570,571,577,578,579,583,585,586,587,593,594,596,597,600,601,604,608,609,612,614,619,629,634,635,641,644,657,658,659,661,665,666,669,678,679,680,684,709,710,771,834 +0409_00088 10,11,12,13,15,16,17,19,20,144,146,147,179,180,186,187,256,257,258,260,284,285,286,287,300,301,309,333,334,336,339,341,345,346,352,353,356,357,359,360,366,371,372,375,376,380,381,385,390,391,392,399,407,417,419,421,423,431,435,439,440,441,442,443,444,447,451,452,453,465,471,487,491,516,517,518,521,523,525,531,536,537,539,541,550,553,556,557,565,567,571,577,579,580,583,585,593,596,600,603,604,608,609,614,618,619,629,634,635,638,641,646,647,657,660,661,665,669,678,679,680,684,685,689,697,698,709,710,711,713,714,756,777,819 +0409_00089 10,11,12,13,19,20,144,145,179,180,183,186,187,193,284,285,287,333,334,335,336,342,345,353,375,417,421,431,433,435,442,444,447,491,525,536,554,557,580,583,600,641,661,672,679,680,685,689,693,697,698,705,709,710,711,712,713,777,798,819,840,861 +0409_00090 10,11,12,13,19,20,21,179,182,183,186,190,193,284,285,287,309,333,334,335,336,340,342,345,347,353,367,375,381,406,407,417,421,431,435,441,442,444,447,453,491,517,525,536,557,565,572,580,582,583,600,615,618,638,640,641,642,643,661,665,679,680,681,685,689,690,693,694,697,698,699,700,705,706,709,710,711,712,713 +0409_00091 10,11,12,13,15,16,19,20,21,34,130,132,133,144,146,147,179,180,256,284,285,286,287,294,300,309,333,334,339,341,342,345,346,350,352,353,354,356,357,366,369,371,372,375,381,382,383,385,391,392,393,394,407,413,417,421,431,435,440,441,442,444,447,452,453,465,471,490,491,499,508,517,521,525,529,536,537,541,542,543,549,550,553,557,565,567,570,571,574,575,579,580,581,583,585,587,591,593,596,598,600,603,604,607,608,609,612,614,618,619,620,634,635,638,641,642,644,646,647,652,656,657,659,660,661,665,668,669,678,679,680,681,684,685,689,690,692,693,697,704,705,709,710,711,715,778 diff --git a/processed_data/0409/0409_gradient.tsv b/processed_data/0409/0409_gradient.tsv new file mode 100644 index 000000000..4f95bdebc --- /dev/null +++ b/processed_data/0409/0409_gradient.tsv @@ -0,0 +1,5 @@ +t [min] flow rate [ml/min] A [%] B [%] +0 0.1 98 2 +3 0.1 98 2 +20 0.1 0 100 +29 0.1 0 100 diff --git a/processed_data/0409/0409_info.tsv b/processed_data/0409/0409_info.tsv new file mode 100644 index 000000000..0c3684b9b --- /dev/null +++ b/processed_data/0409/0409_info.tsv @@ -0,0 +1,2 @@ +id url source comment authors name missing information mail +0409 10.1016/j.scitotenv.2015.09.145 Submitted by Fangyuan Sun Nikiforos A. Alygizakis, Pablo Gago-Ferrero, Viola L. Borova, Alexandra Pavlidou, Ioannis Hatzianestis, Nikolaos S. Thomaidis ROASMI_46 column.temperature diff --git a/processed_data/0409/0409_metadata.tsv b/processed_data/0409/0409_metadata.tsv new file mode 100644 index 000000000..a839a493e --- /dev/null +++ b/processed_data/0409/0409_metadata.tsv @@ -0,0 +1,2 @@ +id column.name column.usp.code column.length column.id column.particle.size column.temperature column.flowrate eluent.A.h2o eluent.A.meoh eluent.A.acn eluent.A.iproh eluent.A.acetone eluent.A.hex eluent.A.chcl3 eluent.A.ch2cl2 eluent.A.hept eluent.A.formic eluent.A.formic.unit eluent.A.acetic eluent.A.acetic.unit eluent.A.trifluoroacetic eluent.A.trifluoroacetic.unit eluent.A.phosphor eluent.A.phosphor.unit eluent.A.nh4ac eluent.A.nh4ac.unit eluent.A.nh4form eluent.A.nh4form.unit eluent.A.nh4carb eluent.A.nh4carb.unit eluent.A.nh4bicarb eluent.A.nh4bicarb.unit eluent.A.nh4f eluent.A.nh4f.unit eluent.A.nh4oh eluent.A.nh4oh.unit eluent.A.trieth eluent.A.trieth.unit eluent.A.triprop eluent.A.triprop.unit eluent.A.tribut eluent.A.tribut.unit eluent.A.nndimethylhex eluent.A.nndimethylhex.unit eluent.A.medronic eluent.A.medronic.unit eluent.A.pH eluent.B.h2o eluent.B.meoh eluent.B.acn eluent.B.iproh eluent.B.acetone eluent.B.hex eluent.B.chcl3 eluent.B.ch2cl2 eluent.B.hept eluent.B.formic eluent.B.formic.unit eluent.B.acetic eluent.B.acetic.unit eluent.B.trifluoroacetic eluent.B.trifluoroacetic.unit eluent.B.phosphor eluent.B.phosphor.unit eluent.B.nh4ac eluent.B.nh4ac.unit eluent.B.nh4form eluent.B.nh4form.unit eluent.B.nh4carb eluent.B.nh4carb.unit eluent.B.nh4bicarb eluent.B.nh4bicarb.unit eluent.B.nh4f eluent.B.nh4f.unit eluent.B.nh4oh eluent.B.nh4oh.unit eluent.B.trieth eluent.B.trieth.unit eluent.B.triprop eluent.B.triprop.unit eluent.B.tribut eluent.B.tribut.unit eluent.B.nndimethylhex eluent.B.nndimethylhex.unit eluent.B.medronic eluent.B.medronic.unit eluent.B.pH eluent.C.h2o eluent.C.meoh eluent.C.acn eluent.C.iproh eluent.C.acetone eluent.C.hex eluent.C.chcl3 eluent.C.ch2cl2 eluent.C.hept eluent.C.formic eluent.C.formic.unit eluent.C.acetic eluent.C.acetic.unit eluent.C.trifluoroacetic eluent.C.trifluoroacetic.unit eluent.C.phosphor eluent.C.phosphor.unit eluent.C.nh4ac eluent.C.nh4ac.unit eluent.C.nh4form eluent.C.nh4form.unit eluent.C.nh4carb eluent.C.nh4carb.unit eluent.C.nh4bicarb eluent.C.nh4bicarb.unit eluent.C.nh4f eluent.C.nh4f.unit eluent.C.nh4oh eluent.C.nh4oh.unit eluent.C.trieth eluent.C.trieth.unit eluent.C.triprop eluent.C.triprop.unit eluent.C.tribut eluent.C.tribut.unit eluent.C.nndimethylhex eluent.C.nndimethylhex.unit eluent.C.medronic eluent.C.medronic.unit eluent.C.pH eluent.D.h2o eluent.D.meoh eluent.D.acn eluent.D.iproh eluent.D.acetone eluent.D.hex eluent.D.chcl3 eluent.D.ch2cl2 eluent.D.hept eluent.D.formic eluent.D.formic.unit eluent.D.acetic eluent.D.acetic.unit eluent.D.trifluoroacetic eluent.D.trifluoroacetic.unit eluent.D.phosphor eluent.D.phosphor.unit eluent.D.nh4ac eluent.D.nh4ac.unit eluent.D.nh4form eluent.D.nh4form.unit eluent.D.nh4carb eluent.D.nh4carb.unit eluent.D.nh4bicarb eluent.D.nh4bicarb.unit eluent.D.nh4f eluent.D.nh4f.unit eluent.D.nh4oh eluent.D.nh4oh.unit eluent.D.trieth eluent.D.trieth.unit eluent.D.triprop eluent.D.triprop.unit eluent.D.tribut eluent.D.tribut.unit eluent.D.nndimethylhex eluent.D.nndimethylhex.unit eluent.D.medronic eluent.D.medronic.unit eluent.D.pH gradient.start.A gradient.start.B gradient.start.C gradient.start.D gradient.end.A gradient.end.B gradient.end.C gradient.end.D eluent.A.h2o.unit eluent.A.meoh.unit eluent.B.h2o.unit eluent.B.meoh.unit column.t0 +0409 Waters Atlantis T3 L1 100.0 2.1 3 0.1 100 0 0 0 0 0 0 0 0 0.01 % 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 100 0 0 0 0 0 0 0 0.0 % 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 98.0 2.0 0 0 0.0 100.0 0 0 % % % % column.t0 diff --git a/processed_data/0409/0409_report_canonical.pdf b/processed_data/0409/0409_report_canonical.pdf new file mode 100644 index 000000000..239bd953a Binary files /dev/null and b/processed_data/0409/0409_report_canonical.pdf differ diff --git a/processed_data/0409/0409_report_isomeric.pdf b/processed_data/0409/0409_report_isomeric.pdf new file mode 100644 index 000000000..8dc0d62b2 Binary files /dev/null and b/processed_data/0409/0409_report_isomeric.pdf differ diff --git a/processed_data/0409/0409_rtdata_canonical_success.tsv b/processed_data/0409/0409_rtdata_canonical_success.tsv new file mode 100644 index 000000000..7bae0905b --- /dev/null +++ b/processed_data/0409/0409_rtdata_canonical_success.tsv @@ -0,0 +1,92 @@ +id name formula rt smiles.std inchi.std inchikey.std classyfire.kingdom classyfire.superclass classyfire.class classyfire.subclass classyfire.level5 classyfire.level6 comment +0409_00001 C7H10N4O2S 7.11 C1=CC(=CC=C1N)S(=O)(=O)N=C(N)N InChI=1S/C7H10N4O2S/c8-5-1-3-6(4-2-5)14(12,13)11-7(9)10/h1-4H,8H2,(H4,9,10,11) BRBKOPJOKNSWSG-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Benzenesulfonamides (CHEMONTID:0000031) NA (NA) NA (NA) +0409_00002 C17H19NO3 10.08 CN1CCC23C4C1CC5=C2C(=C(C=C5)O)OC3C(C=C4)O InChI=1S/C17H19NO3/c1-18-7-6-17-10-3-5-13(20)16(17)21-15-12(19)4-2-9(14(15)17)8-11(10)18/h2-5,10-11,13,16,19-20H,6-8H2,1H3 BQJCRHHNABKAKU-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Alkaloids and derivatives (CHEMONTID:0000279) Morphinans (CHEMONTID:0000058) NA (NA) NA (NA) NA (NA) +0409_00003 C15H23N3O4S 11.59 CCN1CCCC1CNC(=O)C2=C(C=CC(=C2)S(=O)(=O)N)OC InChI=1S/C15H23N3O4S/c1-3-18-8-4-5-11(18)10-17-15(19)13-9-12(23(16,20)21)6-7-14(13)22-2/h6-7,9,11H,3-5,8,10H2,1-2H3,(H,17,19)(H2,16,20,21) BGRJTUBHPOOWDU-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Benzenesulfonamides (CHEMONTID:0000031) NA (NA) NA (NA) +0409_00004 C14H22N2O3 11.68 CC(C)NCC(COC1=CC=C(C=C1)CC(=O)N)O InChI=1S/C14H22N2O3/c1-10(2)16-8-12(17)9-19-13-5-3-11(4-6-13)7-14(15)18/h3-6,10,12,16-17H,7-9H2,1-2H3,(H2,15,18) METKIMKYRPQLGS-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Phenylacetamides (CHEMONTID:0002363) NA (NA) NA (NA) +0409_00005 C13H22N4O3S 11.84 CNC(=C[N+](=O)[O-])NCCSCC1=CC=C(O1)CN(C)C InChI=1S/C13H22N4O3S/c1-14-13(9-17(18)19)15-6-7-21-10-12-5-4-11(20-12)8-16(2)3/h4-5,9,14-15H,6-8,10H2,1-3H3 VMXUWOKSQNHOCA-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic nitrogen compounds (CHEMONTID:0004707) Organonitrogen compounds (CHEMONTID:0000278) Amines (CHEMONTID:0002449) Aralkylamines (CHEMONTID:0003899) NA (NA) +0409_00006 C10H16N6S 11.95 CC1=C(N=CN1)CSCCNC(=NC)NC#N InChI=1S/C10H16N6S/c1-8-9(16-7-15-8)5-17-4-3-13-10(12-2)14-6-11/h7H,3-5H2,1-2H3,(H,15,16)(H2,12,13,14) AQIXAKUUQRKLND-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Azoles (CHEMONTID:0000436) Imidazoles (CHEMONTID:0000078) NA (NA) NA (NA) +0409_00007 C9H13NO 12 CC(C(C1=CC=CC=C1)O)N InChI=1S/C9H13NO/c1-7(10)9(11)8-5-3-2-4-6-8/h2-7,9,11H,10H2,1H3 DLNKOYKMWOXYQA-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Phenylpropanes (CHEMONTID:0002811) NA (NA) NA (NA) +0409_00008 C9H13NO 12.03 CC(C(C1=CC=CC=C1)O)N InChI=1S/C9H13NO/c1-7(10)9(11)8-5-3-2-4-6-8/h2-7,9,11H,10H2,1H3 DLNKOYKMWOXYQA-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Phenylpropanes (CHEMONTID:0002811) NA (NA) NA (NA) +0409_00009 C18H21NO3 12.25 CN1CCC23C4C1CC5=C2C(=C(C=C5)OC)OC3C(C=C4)O InChI=1S/C18H21NO3/c1-19-8-7-18-11-4-5-13(20)17(18)22-16-14(21-2)6-3-10(15(16)18)9-12(11)19/h3-6,11-13,17,20H,7-9H2,1-2H3 OROGSEYTTFOCAN-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Alkaloids and derivatives (CHEMONTID:0000279) Morphinans (CHEMONTID:0000058) NA (NA) NA (NA) NA (NA) +0409_00010 C10H15NO 12.39 CC(C(C1=CC=CC=C1)O)NC InChI=1S/C10H15NO/c1-8(11-2)10(12)9-6-4-3-5-7-9/h3-8,10-12H,1-2H3 KWGRBVOPPLSCSI-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Phenylpropanes (CHEMONTID:0002811) NA (NA) NA (NA) +0409_00011 C18H21NO4 12.6 CN1CCC23C4C(=O)CCC2(C1CC5=C3C(=C(C=C5)OC)O4)O InChI=1S/C18H21NO4/c1-19-8-7-17-14-10-3-4-12(22-2)15(14)23-16(17)11(20)5-6-18(17,21)13(19)9-10/h3-4,13,16,21H,5-9H2,1-2H3 BRUQQQPBMZOVGD-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Phenanthrenes and derivatives (CHEMONTID:0000025) NA (NA) NA (NA) NA (NA) +0409_00012 C19H21NO4 12.99 CC(=O)OC1C=CC2C3CC4=C5C2(C1OC5=C(C=C4)O)CCN3C InChI=1S/C19H21NO4/c1-10(21)23-15-6-4-12-13-9-11-3-5-14(22)17-16(11)19(12,18(15)24-17)7-8-20(13)2/h3-6,12-13,15,18,22H,7-9H2,1-2H3 JJGYGPZNTOPXGV-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Alkaloids and derivatives (CHEMONTID:0000279) Morphinans (CHEMONTID:0000058) NA (NA) NA (NA) NA (NA) +0409_00013 C8H9NO2 13.13 CC(=O)NC1=CC=C(C=C1)O InChI=1S/C8H9NO2/c1-6(10)9-7-2-4-8(11)5-3-7/h2-5,11H,1H3,(H,9,10) RZVAJINKPMORJF-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Phenols (CHEMONTID:0000134) 1-hydroxy-2-unsubstituted benzenoids (CHEMONTID:0004646) NA (NA) NA (NA) +0409_00014 C6H8N4O4 13.13 CN1C(=CN=C1COC(=O)N)[N+](=O)[O-] InChI=1S/C6H8N4O4/c1-9-4(3-14-6(7)11)8-2-5(9)10(12)13/h2H,3H2,1H3,(H2,7,11) PQFRTXSWDXZRRS-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Azoles (CHEMONTID:0000436) Imidazoles (CHEMONTID:0000078) Substituted imidazoles (CHEMONTID:0002310) Nitroimidazoles (CHEMONTID:0000242) +0409_00015 C8H17NO2 13.15 CC(C)CC(CC(=O)O)CN InChI=1S/C8H17NO2/c1-6(2)3-7(5-9)4-8(10)11/h6-7H,3-5,9H2,1-2H3,(H,10,11) AYXYPKUFHZROOJ-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Gamma amino acids and derivatives (CHEMONTID:0001880) +0409_00016 C6H9N3O3 13.21 CC1=NC=C(N1CCO)[N+](=O)[O-] InChI=1S/C6H9N3O3/c1-5-7-4-6(9(11)12)8(5)2-3-10/h4,10H,2-3H2,1H3 VAOCPAMSLUNLGC-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Azoles (CHEMONTID:0000436) Imidazoles (CHEMONTID:0000078) Substituted imidazoles (CHEMONTID:0002310) Nitroimidazoles (CHEMONTID:0000242) +0409_00017 C10H10N4O2S 13.21 C1=CN=C(N=C1)NS(=O)(=O)C2=CC=C(C=C2)N InChI=1S/C10H10N4O2S/c11-8-2-4-9(5-3-8)17(15,16)14-10-12-6-1-7-13-10/h1-7H,11H2,(H,12,13,14) SEEPANYCNGTZFQ-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Benzenesulfonamides (CHEMONTID:0000031) Aminobenzenesulfonamides (CHEMONTID:0001925) NA (NA) +0409_00018 C9H17NO2 13.29 C1CCC(CC1)(CC(=O)O)CN InChI=1S/C9H17NO2/c10-7-9(6-8(11)12)4-2-1-3-5-9/h1-7,10H2,(H,11,12) UGJMXCAKCUNAIE-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Gamma amino acids and derivatives (CHEMONTID:0001880) +0409_00019 C9H13N 13.33 CC(CC1=CC=CC=C1)N InChI=1S/C9H13N/c1-8(10)7-9-5-3-2-4-6-9/h2-6,8H,7,10H2,1H3 KWTSXDURSIMDCE-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Phenethylamines (CHEMONTID:0000186) Amphetamines and derivatives (CHEMONTID:0000188) NA (NA) +0409_00020 C18H34N2O6S 13.34 CCCC1CC(N(C1)C)C(=O)NC(C2C(C(C(C(O2)SC)O)O)O)C(C)O InChI=1S/C18H34N2O6S/c1-5-6-10-7-11(20(3)8-10)17(25)19-12(9(2)21)16-14(23)13(22)15(24)18(26-16)27-4/h9-16,18,21-24H,5-8H2,1-4H3,(H,19,25) OJMMVQQUTAEWLP-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0409_00021 C17H27N3O4S 13.39 CCN1CCCC1CNC(=O)C2=CC(=C(C=C2OC)N)S(=O)(=O)CC InChI=1S/C17H27N3O4S/c1-4-20-8-6-7-12(20)11-19-17(21)13-9-16(25(22,23)5-2)14(18)10-15(13)24-3/h9-10,12H,4-8,11,18H2,1-3H3,(H,19,21) NTJOBXMMWNYJFB-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Benzoic acids and derivatives (CHEMONTID:0000176) Aminobenzoic acids and derivatives (CHEMONTID:0000281) Aminobenzamides (CHEMONTID:0001917) +0409_00022 C14H18N4O3 13.48 COC1=CC(=CC(=C1OC)OC)CC2=CN=C(N=C2N)N InChI=1S/C14H18N4O3/c1-19-10-5-8(6-11(20-2)12(10)21-3)4-9-7-17-14(16)18-13(9)15/h5-7H,4H2,1-3H3,(H4,15,16,17,18) IEDVJHCEMCRBQM-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Phenol ethers (CHEMONTID:0002341) Anisoles (CHEMONTID:0000138) NA (NA) NA (NA) +0409_00023 C9H9N3O2S2 13.49 C1=CC(=CC=C1N)S(=O)(=O)NC2=NC=CS2 InChI=1S/C9H9N3O2S2/c10-7-1-3-8(4-2-7)16(13,14)12-9-11-5-6-15-9/h1-6H,10H2,(H,11,12) JNMRHUJNCSQMMB-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Benzenesulfonamides (CHEMONTID:0000031) Aminobenzenesulfonamides (CHEMONTID:0001925) NA (NA) +0409_00024 C10H15N 13.54 CC(CC1=CC=CC=C1)NC InChI=1S/C10H15N/c1-9(11-2)8-10-6-4-3-5-7-10/h3-7,9,11H,8H2,1-2H3 MYWUZJCMWCOHBA-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Phenethylamines (CHEMONTID:0000186) Amphetamines and derivatives (CHEMONTID:0000188) NA (NA) +0409_00025 C8H14N2O2 13.61 CCC(C(=O)N)N1CCCC1=O InChI=1S/C8H14N2O2/c1-2-6(8(9)12)10-5-3-4-7(10)11/h6H,2-5H2,1H3,(H2,9,12) HPHUVLMMVZITSG-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0409_00026 C10H13NO2 13.62 CC(CC1=CC2=C(C=C1)OCO2)N InChI=1S/C10H13NO2/c1-7(11)4-8-2-3-9-10(5-8)13-6-12-9/h2-3,5,7H,4,6,11H2,1H3 NGBBVGZWCFBOGO-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Benzodioxoles (CHEMONTID:0000296) NA (NA) NA (NA) NA (NA) +0409_00027 C11H11N3O2S 13.8 C1=CC=NC(=C1)NS(=O)(=O)C2=CC=C(C=C2)N InChI=1S/C11H11N3O2S/c12-9-4-6-10(7-5-9)17(15,16)14-11-3-1-2-8-13-11/h1-8H,12H2,(H,13,14) GECHUMIMRBOMGK-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Benzenesulfonamides (CHEMONTID:0000031) Aminobenzenesulfonamides (CHEMONTID:0001925) NA (NA) +0409_00028 C12H17NO2 14.12 CCNC(C)CC1=CC2=C(C=C1)OCO2 InChI=1S/C12H17NO2/c1-3-13-9(2)6-10-4-5-11-12(7-10)15-8-14-11/h4-5,7,9,13H,3,6,8H2,1-2H3 PVXVWWANJIWJOO-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Benzodioxoles (CHEMONTID:0000296) NA (NA) NA (NA) NA (NA) +0409_00029 C14H22N2O 14.16 CCN(CC)CC(=O)NC1=C(C=CC=C1C)C InChI=1S/C14H22N2O/c1-5-16(6-2)10-13(17)15-14-11(3)8-7-9-12(14)4/h7-9H,5-6,10H2,1-4H3,(H,15,17) NNJVILVZKWQKPM-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Xylenes (CHEMONTID:0004208) m-Xylenes (CHEMONTID:0004209) NA (NA) +0409_00030 C11H12N4O2S 14.18 CC1=NC(=NC=C1)NS(=O)(=O)C2=CC=C(C=C2)N InChI=1S/C11H12N4O2S/c1-8-6-7-13-11(14-8)15-18(16,17)10-4-2-9(12)3-5-10/h2-7H,12H2,1H3,(H,13,14,15) QPPBRPIAZZHUNT-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Benzenesulfonamides (CHEMONTID:0000031) Aminobenzenesulfonamides (CHEMONTID:0001925) NA (NA) +0409_00031 C7H8N4O2 14.27 CN1C2=C(C(=O)N(C1=O)C)NC=N2 InChI=1S/C7H8N4O2/c1-10-5-4(8-3-9-5)6(12)11(2)7(10)13/h3H,1-2H3,(H,8,9) ZFXYFBGIUFBOJW-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Imidazopyrimidines (CHEMONTID:0001797) Purines and purine derivatives (CHEMONTID:0000245) Xanthines (CHEMONTID:0000247) NA (NA) +0409_00032 C16H17N3O4S 14.34 CC1=C(N2C(C(C2=O)NC(=O)C(C3=CC=CC=C3)N)SC1)C(=O)O InChI=1S/C16H17N3O4S/c1-8-7-24-15-11(14(21)19(15)12(8)16(22)23)18-13(20)10(17)9-5-3-2-4-6-9/h2-6,10-11,15H,7,17H2,1H3,(H,18,20)(H,22,23) ZAIPMKNFIOOWCQ-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Lactams (CHEMONTID:0000160) Beta lactams (CHEMONTID:0000162) Cephems (CHEMONTID:0000168) Cephalosporins (CHEMONTID:0000173) +0409_00033 C17H19N3O 14.4 CN1CCN2C(C1)C3=CC=CC=C3CC4=C2N=CC(=C4)O InChI=1S/C17H19N3O/c1-19-6-7-20-16(11-19)15-5-3-2-4-12(15)8-13-9-14(21)10-18-17(13)20/h2-5,9-10,16,21H,6-8,11H2,1H3 DAWYIZBOUQIVNX-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Piperazinoazepines (CHEMONTID:0002000) NA (NA) NA (NA) NA (NA) +0409_00034 C11H13N3O3S 14.53 CC1=C(ON=C1C)NS(=O)(=O)C2=CC=C(C=C2)N InChI=1S/C11H13N3O3S/c1-7-8(2)13-17-11(7)14-18(15,16)10-5-3-9(12)4-6-10/h3-6,14H,12H2,1-2H3 NHUHCSRWZMLRLA-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Benzenesulfonamides (CHEMONTID:0000031) Aminobenzenesulfonamides (CHEMONTID:0001925) NA (NA) +0409_00035 C16H25NO2 14.59 CN(C)CC1CCCCC1(C2=CC(=CC=C2)OC)O InChI=1S/C16H25NO2/c1-17(2)12-14-7-4-5-10-16(14,18)13-8-6-9-15(11-13)19-3/h6,8-9,11,14,18H,4-5,7,10,12H2,1-3H3 TVYLLZQTGLZFBW-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Phenol ethers (CHEMONTID:0002341) Anisoles (CHEMONTID:0000138) NA (NA) NA (NA) +0409_00036 C14H20N2O 14.6 CCC(=O)N(C1CCNCC1)C2=CC=CC=C2 InChI=1S/C14H20N2O/c1-2-14(17)16(12-6-4-3-5-7-12)13-8-10-15-11-9-13/h3-7,13,15H,2,8-11H2,1H3 PMCBDBWCQQBSRJ-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Anilides (CHEMONTID:0000285) NA (NA) NA (NA) +0409_00037 C21H23NO5 14.66 CC(=O)OC1C=CC2C3CC4=C5C2(C1OC5=C(C=C4)OC(=O)C)CCN3C InChI=1S/C21H23NO5/c1-11(23)25-16-6-4-13-10-15-14-5-7-17(26-12(2)24)20-21(14,8-9-22(15)3)18(13)19(16)27-20/h4-7,14-15,17,20H,8-10H2,1-3H3 GVGLGOZIDCSQPN-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Alkaloids and derivatives (CHEMONTID:0000279) Morphinans (CHEMONTID:0000058) NA (NA) NA (NA) NA (NA) +0409_00038 C12H11N7 14.72 C1=CC=C(C=C1)C2=NC3=C(N=C(N=C3N=C2N)N)N InChI=1S/C12H11N7/c13-9-7(6-4-2-1-3-5-6)16-8-10(14)18-12(15)19-11(8)17-9/h1-5H,(H6,13,14,15,17,18,19) FNYLWPVRPXGIIP-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Pteridines and derivatives (CHEMONTID:0000109) NA (NA) NA (NA) NA (NA) +0409_00039 C22H24N2O8 14.78 CC1(C2CC3C(C(=O)C(=C(C3(C(=O)C2=C(C4=C1C=CC=C4O)O)O)O)C(=O)N)N(C)C)O InChI=1S/C22H24N2O8/c1-21(31)8-5-4-6-11(25)12(8)16(26)13-9(21)7-10-15(24(2)3)17(27)14(20(23)30)19(29)22(10,32)18(13)28/h4-6,9-10,15,25-26,29,31-32H,7H2,1-3H3,(H2,23,30) NWXMGUDVXFXRIG-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Tetracyclines (CHEMONTID:0000181) NA (NA) NA (NA) NA (NA) +0409_00040 C16H25NO2 14.8 CNCC(C1=CC=C(C=C1)OC)C2(CCCCC2)O InChI=1S/C16H25NO2/c1-17-12-15(16(18)10-4-3-5-11-16)13-6-8-14(19-2)9-7-13/h6-9,15,17-18H,3-5,10-12H2,1-2H3 MKAFOJAJJMUXLW-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Phenol ethers (CHEMONTID:0002341) Anisoles (CHEMONTID:0000138) NA (NA) NA (NA) +0409_00041 C14H22N2O2 14.81 CCN(C)C(=O)OC1=CC=CC(=C1)C(C)N(C)C InChI=1S/C14H22N2O2/c1-6-16(5)14(17)18-13-9-7-8-12(10-13)11(2)15(3)4/h7-11H,6H2,1-5H3 XSVMFMHYUFZWBK-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Phenoxy compounds (CHEMONTID:0004742) NA (NA) NA (NA) +0409_00042 C9H10N4O2S2 14.83 CC1=NN=C(S1)NS(=O)(=O)C2=CC=C(C=C2)N InChI=1S/C9H10N4O2S2/c1-6-11-12-9(16-6)13-17(14,15)8-4-2-7(10)3-5-8/h2-5H,10H2,1H3,(H,12,13) VACCAVUAMIDAGB-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Benzenesulfonamides (CHEMONTID:0000031) Aminobenzenesulfonamides (CHEMONTID:0001925) NA (NA) +0409_00043 C17H21NO4 14.94 CN1C2CCC1C(C(C2)OC(=O)C3=CC=CC=C3)C(=O)OC InChI=1S/C17H21NO4/c1-18-12-8-9-13(18)15(17(20)21-2)14(10-12)22-16(19)11-6-4-3-5-7-11/h3-7,12-15H,8-10H2,1-2H3 ZPUCINDJVBIVPJ-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Benzoic acids and derivatives (CHEMONTID:0000176) Benzoic acid esters (CHEMONTID:0001350) NA (NA) +0409_00044 C15H25NO3 14.98 CC(C)NCC(COC1=CC=C(C=C1)CCOC)O InChI=1S/C15H25NO3/c1-12(2)16-10-14(17)11-19-15-6-4-13(5-7-15)8-9-18-3/h4-7,12,14,16-17H,8-11H2,1-3H3 IUBSYMUCCVWXPE-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Phenols (CHEMONTID:0000134) Tyrosols and derivatives (CHEMONTID:0000139) NA (NA) NA (NA) +0409_00045 C12H14N4O2S 14.98 CC1=CC(=NC(=N1)NS(=O)(=O)C2=CC=C(C=C2)N)C InChI=1S/C12H14N4O2S/c1-8-7-9(2)15-12(14-8)16-19(17,18)11-5-3-10(13)4-6-11/h3-7H,13H2,1-2H3,(H,14,15,16) ASWVTGNCAZCNNR-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Benzenesulfonamides (CHEMONTID:0000031) Aminobenzenesulfonamides (CHEMONTID:0001925) NA (NA) +0409_00046 C22H24N2O9 15.07 CC1(C2C(C3C(C(=O)C(=C(C3(C(=O)C2=C(C4=C1C=CC=C4O)O)O)O)C(=O)N)N(C)C)O)O InChI=1S/C22H24N2O9/c1-21(32)7-5-4-6-8(25)9(7)15(26)10-12(21)17(28)13-14(24(2)3)16(27)11(20(23)31)19(30)22(13,33)18(10)29/h4-6,12-14,17,25-26,28,30,32-33H,1-3H3,(H2,23,31) OWFJMIVZYSDULZ-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Tetracyclines (CHEMONTID:0000181) NA (NA) NA (NA) NA (NA) +0409_00047 C8H10N4O2 15.15 CN1C=NC2=C1C(=O)N(C(=O)N2C)C InChI=1S/C8H10N4O2/c1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2/h4H,1-3H3 RYYVLZVUVIJVGH-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Imidazopyrimidines (CHEMONTID:0001797) Purines and purine derivatives (CHEMONTID:0000245) Xanthines (CHEMONTID:0000247) NA (NA) +0409_00048 C11H12N4O3S 15.15 COC1=NC=NC(=C1)NS(=O)(=O)C2=CC=C(C=C2)N InChI=1S/C11H12N4O3S/c1-18-11-6-10(13-7-14-11)15-19(16,17)9-4-2-8(12)3-5-9/h2-7H,12H2,1H3,(H,13,14,15) WMPXPUYPYQKQCX-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Benzenesulfonamides (CHEMONTID:0000031) Aminobenzenesulfonamides (CHEMONTID:0001925) NA (NA) +0409_00049 C20H28N2O5 15.24 CCC(=O)N(C1=CC=CC=C1)C2(CCN(CC2)CCC(=O)OC)C(=O)OC InChI=1S/C20H28N2O5/c1-4-17(23)22(16-8-6-5-7-9-16)20(19(25)27-3)11-14-21(15-12-20)13-10-18(24)26-2/h5-9H,4,10-15H2,1-3H3 ZTVQQQVZCWLTDF-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0409_00050 C17H19N3 15.49 CN1CCN2C(C1)C3=CC=CC=C3CC4=C2N=CC=C4 InChI=1S/C17H19N3/c1-19-9-10-20-16(12-19)15-7-3-2-5-13(15)11-14-6-4-8-18-17(14)20/h2-8,16H,9-12H2,1H3 RONZAEMNMFQXRA-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Piperazinoazepines (CHEMONTID:0002000) NA (NA) NA (NA) NA (NA) +0409_00051 C19H21N3O 15.52 CC1=CC=C(C=C1)C2=C(N3C=C(C=CC3=N2)C)CC(=O)N(C)C InChI=1S/C19H21N3O/c1-13-5-8-15(9-6-13)19-16(11-18(23)21(3)4)22-12-14(2)7-10-17(22)20-19/h5-10,12H,11H2,1-4H3 ZAFYATHCZYHLPB-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Azoles (CHEMONTID:0000436) Imidazoles (CHEMONTID:0000078) Substituted imidazoles (CHEMONTID:0002310) Phenylimidazoles (CHEMONTID:0002327) +0409_00052 C16H19NO4 15.65 CN1C2CCC1C(C(C2)OC(=O)C3=CC=CC=C3)C(=O)O InChI=1S/C16H19NO4/c1-17-11-7-8-12(17)14(15(18)19)13(9-11)21-16(20)10-5-3-2-4-6-10/h2-6,11-14H,7-9H2,1H3,(H,18,19) GVGYEFKIHJTNQZ-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Benzoic acids and derivatives (CHEMONTID:0000176) Benzoic acid esters (CHEMONTID:0001350) NA (NA) +0409_00053 C16H17N3 15.65 C1CN2C(CN1)C3=CC=CC=C3CC4=C2N=CC=C4 InChI=1S/C16H17N3/c1-2-6-14-12(4-1)10-13-5-3-7-18-16(13)19-9-8-17-11-15(14)19/h1-7,15,17H,8-11H2 FGLAMNFOHWVQOH-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Piperazinoazepines (CHEMONTID:0002000) NA (NA) NA (NA) NA (NA) +0409_00054 C10H11N3O3S 15.66 CC1=CC(=NO1)NS(=O)(=O)C2=CC=C(C=C2)N InChI=1S/C10H11N3O3S/c1-7-6-10(12-16-7)13-17(14,15)9-4-2-8(11)3-5-9/h2-6H,11H2,1H3,(H,12,13) JLKIGFTWXXRPMT-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Benzenesulfonamides (CHEMONTID:0000031) Aminobenzenesulfonamides (CHEMONTID:0001925) NA (NA) +0409_00055 C20H25N3O 15.85 CCN(CC)C(=O)C1CN(C2CC3=CNC4=CC=CC(=C34)C2=C1)C InChI=1S/C20H25N3O/c1-4-23(5-2)20(24)14-9-16-15-7-6-8-17-19(15)13(11-21-17)10-18(16)22(3)12-14/h6-9,11,14,18,21H,4-5,10,12H2,1-3H3 VAYOSLLFUXYJDT-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Alkaloids and derivatives (CHEMONTID:0000279) Ergoline and derivatives (CHEMONTID:0002679) Lysergic acids and derivatives (CHEMONTID:0002680) NA (NA) NA (NA) +0409_00056 C11H13N3O3S 15.98 CC1=C(OC(=N1)NS(=O)(=O)C2=CC=C(C=C2)N)C InChI=1S/C11H13N3O3S/c1-7-8(2)17-11(13-7)14-18(15,16)10-5-3-9(12)4-6-10/h3-6H,12H2,1-2H3,(H,13,14) CYFLXLSBHQBMFT-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Benzenesulfonamides (CHEMONTID:0000031) Aminobenzenesulfonamides (CHEMONTID:0001925) NA (NA) +0409_00057 C11H12N4O3S 16 COC1=NN=C(C=C1)NS(=O)(=O)C2=CC=C(C=C2)N InChI=1S/C11H12N4O3S/c1-18-11-7-6-10(13-14-11)15-19(16,17)9-4-2-8(12)3-5-9/h2-7H,12H2,1H3,(H,13,15) VLYWMPOKSSWJAL-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Benzenesulfonamides (CHEMONTID:0000031) Aminobenzenesulfonamides (CHEMONTID:0001925) NA (NA) +0409_00058 C12H14N4O4S 16.01 COC1=C(N=CN=C1OC)NS(=O)(=O)C2=CC=C(C=C2)N InChI=1S/C12H14N4O4S/c1-19-10-11(14-7-15-12(10)20-2)16-21(17,18)9-5-3-8(13)4-6-9/h3-7H,13H2,1-2H3,(H,14,15,16) PJSFRIWCGOHTNF-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Benzenesulfonamides (CHEMONTID:0000031) Aminobenzenesulfonamides (CHEMONTID:0001925) NA (NA) +0409_00059 C17H27NO2 16.57 CN(C)CC(C1=CC=C(C=C1)OC)C2(CCCCC2)O InChI=1S/C17H27NO2/c1-18(2)13-16(17(19)11-5-4-6-12-17)14-7-9-15(20-3)10-8-14/h7-10,16,19H,4-6,11-13H2,1-3H3 PNVNVHUZROJLTJ-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Phenol ethers (CHEMONTID:0002341) Anisoles (CHEMONTID:0000138) NA (NA) NA (NA) +0409_00060 C22H28N2O 16.58 CCC(=O)N(C1CCN(CC1)CCC2=CC=CC=C2)C3=CC=CC=C3 InChI=1S/C22H28N2O/c1-2-22(25)24(20-11-7-4-8-12-20)21-14-17-23(18-15-21)16-13-19-9-5-3-6-10-19/h3-12,21H,2,13-18H2,1H3 PJMPHNIQZUBGLI-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Piperidines (CHEMONTID:0000195) Fentanyls (CHEMONTID:0000372) NA (NA) NA (NA) +0409_00061 C25H35NO4 16.68 CC(C)(C)C(C)(C1CC23CCC1(C4C25CCNC3CC6=C5C(=C(C=C6)O)O4)OC)O InChI=1S/C25H35NO4/c1-21(2,3)22(4,28)16-13-23-8-9-25(16,29-5)20-24(23)10-11-26-17(23)12-14-6-7-15(27)19(30-20)18(14)24/h6-7,16-17,20,26-28H,8-13H2,1-5H3 YOYLLRBMGQRFTN-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Phenanthrenes and derivatives (CHEMONTID:0000025) NA (NA) NA (NA) NA (NA) +0409_00062 C13H18N2O3 16.78 CC(=O)NC(COC)C(=O)NCC1=CC=CC=C1 InChI=1S/C13H18N2O3/c1-10(16)15-12(9-18-2)13(17)14-8-11-6-4-3-5-7-11/h3-7,12H,8-9H2,1-2H3,(H,14,17)(H,15,16) VPPJLAIAVCUEMN-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0409_00063 C20H23N 16.94 CC=C1C(CC(N1C)C)(C2=CC=CC=C2)C3=CC=CC=C3 InChI=1S/C20H23N/c1-4-19-20(15-16(2)21(19)3,17-11-7-5-8-12-17)18-13-9-6-10-14-18/h4-14,16H,15H2,1-3H3 AJRJPORIQGYFMT-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Diphenylmethanes (CHEMONTID:0000369) NA (NA) NA (NA) +0409_00064 C12H14N2O2 17.01 CCC1(C(=O)NCNC1=O)C2=CC=CC=C2 InChI=1S/C12H14N2O2/c1-2-12(9-6-4-3-5-7-9)10(15)13-8-14-11(12)16/h3-7H,2,8H2,1H3,(H,13,15)(H,14,16) DQMZLTXERSFNPB-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Diazines (CHEMONTID:0001346) Pyrimidines and pyrimidine derivatives (CHEMONTID:0000075) Hydropyrimidines (CHEMONTID:0002202) NA (NA) +0409_00065 C16H21NO2 17.08 CC(C)NCC(COC1=CC=CC2=CC=CC=C21)O InChI=1S/C16H21NO2/c1-12(2)17-10-14(18)11-19-16-9-5-7-13-6-3-4-8-15(13)16/h3-9,12,14,17-18H,10-11H2,1-2H3 AQHHHDLHHXJYJD-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Naphthalenes (CHEMONTID:0000023) NA (NA) NA (NA) NA (NA) +0409_00066 C11H15NO2 17.43 CC(CC1=CC2=C(C=C1)OCO2)NC InChI=1S/C11H15NO2/c1-8(12-2)5-9-3-4-10-11(6-9)14-7-13-10/h3-4,6,8,12H,5,7H2,1-2H3 SHXWCVYOXRDMCX-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Benzodioxoles (CHEMONTID:0000296) NA (NA) NA (NA) NA (NA) +0409_00067 C38H72N2O12 17.43 CCC1C(C(C(N(CC(CC(C(C(C(C(C(=O)O1)C)OC2CC(C(C(O2)C)O)(C)OC)C)OC3C(C(CC(O3)C)N(C)C)O)(C)O)C)C)C)O)(C)O InChI=1S/C38H72N2O12/c1-15-27-38(10,46)31(42)24(6)40(13)19-20(2)17-36(8,45)33(52-35-29(41)26(39(11)12)16-21(3)48-35)22(4)30(23(5)34(44)50-27)51-28-18-37(9,47-14)32(43)25(7)49-28/h20-33,35,41-43,45-46H,15-19H2,1-14H3 MQTOSJVFKKJCRP-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbohydrates and carbohydrate conjugates (CHEMONTID:0000011) Aminosaccharides (CHEMONTID:0003305) Aminoglycosides (CHEMONTID:0000282) +0409_00068 C12H14N4O4S 17.46 COC1=NC(=NC(=C1)NS(=O)(=O)C2=CC=C(C=C2)N)OC InChI=1S/C12H14N4O4S/c1-19-11-7-10(14-12(15-11)20-2)16-21(17,18)9-5-3-8(13)4-6-9/h3-7H,13H2,1-2H3,(H,14,15,16) ZZORFUFYDOWNEF-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Benzenesulfonamides (CHEMONTID:0000031) Aminobenzenesulfonamides (CHEMONTID:0001925) NA (NA) +0409_00069 C19H21NO 17.58 CN(C)CCC=C1C2=CC=CC=C2COC3=CC=CC=C31 InChI=1S/C19H21NO/c1-20(2)13-7-11-17-16-9-4-3-8-15(16)14-21-19-12-6-5-10-18(17)19/h3-6,8-12H,7,13-14H2,1-2H3 ODQWQRRAPPTVAG-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Benzoxepines (CHEMONTID:0001910) Dibenzoxepines (CHEMONTID:0001988) NA (NA) NA (NA) +0409_00070 C21H25N3O2S 17.63 C1CN(CCN1CCOCCO)C2=NC3=CC=CC=C3SC4=CC=CC=C42 InChI=1S/C21H25N3O2S/c25-14-16-26-15-13-23-9-11-24(12-10-23)21-17-5-1-3-7-19(17)27-20-8-4-2-6-18(20)22-21/h1-8,25H,9-16H2 URKOMYMAXPYINW-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Benzothiazepines (CHEMONTID:0000317) Dibenzothiazepines (CHEMONTID:0000055) NA (NA) NA (NA) +0409_00071 C22H24N2O8 17.68 CC1C2C(C3C(C(=O)C(=C(C3(C(=O)C2=C(C4=C1C=CC=C4O)O)O)O)C(=O)N)N(C)C)O InChI=1S/C22H24N2O8/c1-7-8-5-4-6-9(25)11(8)16(26)12-10(7)17(27)14-15(24(2)3)18(28)13(21(23)31)20(30)22(14,32)19(12)29/h4-7,10,14-15,17,25-27,30,32H,1-3H3,(H2,23,31) SGKRLCUYIXIAHR-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Tetracyclines (CHEMONTID:0000181) NA (NA) NA (NA) NA (NA) +0409_00072 C14H12N4O2S 17.76 C1=CC=C2C(=C1)N=CC(=N2)NS(=O)(=O)C3=CC=C(C=C3)N InChI=1S/C14H12N4O2S/c15-10-5-7-11(8-6-10)21(19,20)18-14-9-16-12-3-1-2-4-13(12)17-14/h1-9H,15H2,(H,17,18) NHZLNPMOSADWGC-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Diazanaphthalenes (CHEMONTID:0004788) Benzodiazines (CHEMONTID:0004789) Quinoxalines (CHEMONTID:0000486) NA (NA) +0409_00073 C28H47NO4S 18.12 CCN(CC)CCSCC(=O)OC1CC(C(C(C23CCC(C1(C2C(=O)CC3)C)C)C)O)(C)C=C InChI=1S/C28H47NO4S/c1-8-26(6)17-22(33-23(31)18-34-16-15-29(9-2)10-3)27(7)19(4)11-13-28(20(5)25(26)32)14-12-21(30)24(27)28/h8,19-20,22,24-25,32H,1,9-18H2,2-7H3 UURAUHCOJAIIRQ-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Prenol lipids (CHEMONTID:0000259) Diterpenoids (CHEMONTID:0001551) Mutilane diterpenoids (CHEMONTID:0002930) Mutilin derivatives (CHEMONTID:0002002) +0409_00074 C46H77NO17 18.34 CCC1C(C=C(C=CC(=O)C(CC(C(C(C(CC(=O)O1)O)C)OC2C(C(C(C(O2)C)OC3CC(C(C(O3)C)O)(C)O)N(C)C)O)CC=O)C)C)COC4C(C(C(C(O4)C)O)OC)OC InChI=1S/C46H77NO17/c1-13-33-30(22-58-45-42(57-12)41(56-11)37(52)26(5)60-45)18-23(2)14-15-31(49)24(3)19-29(16-17-48)39(25(4)32(50)20-34(51)62-33)64-44-38(53)36(47(9)10)40(27(6)61-44)63-35-21-46(8,55)43(54)28(7)59-35/h14-15,17-18,24-30,32-33,35-45,50,52-55H,13,16,19-22H2,1-12H3 WBPYTXDJUQJLPQ-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbohydrates and carbohydrate conjugates (CHEMONTID:0000011) Aminosaccharides (CHEMONTID:0003305) Aminoglycosides (CHEMONTID:0000282) +0409_00075 C21H27NO 18.49 CCC(=O)C(CC(C)N(C)C)(C1=CC=CC=C1)C2=CC=CC=C2 InChI=1S/C21H27NO/c1-5-20(23)21(16-17(2)22(3)4,18-12-8-6-9-13-18)19-14-10-7-11-15-19/h6-15,17H,5,16H2,1-4H3 USSIQXCVUWKGNF-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Diphenylmethanes (CHEMONTID:0000369) NA (NA) NA (NA) +0409_00076 C37H67NO13 18.52 CCC1C(C(C(C(=O)C(CC(C(C(C(C(C(=O)O1)C)OC2CC(C(C(O2)C)O)(C)OC)C)OC3C(C(CC(O3)C)N(C)C)O)(C)O)C)C)O)(C)O InChI=1S/C37H67NO13/c1-14-25-37(10,45)30(41)20(4)27(39)18(2)16-35(8,44)32(51-34-28(40)24(38(11)12)15-19(3)47-34)21(5)29(22(6)33(43)49-25)50-26-17-36(9,46-13)31(42)23(7)48-26/h18-26,28-32,34,40-42,44-45H,14-17H2,1-13H3 ULGZDMOVFRHVEP-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbohydrates and carbohydrate conjugates (CHEMONTID:0000011) Aminosaccharides (CHEMONTID:0003305) Aminoglycosides (CHEMONTID:0000282) +0409_00077 C19H24N2 18.62 CN(C)CCCN1C2=CC=CC=C2CCC3=CC=CC=C31 InChI=1S/C19H24N2/c1-20(2)14-7-15-21-18-10-5-3-8-16(18)12-13-17-9-4-6-11-19(17)21/h3-6,8-11H,7,12-15H2,1-2H3 BCGWQEUPMDMJNV-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Benzazepines (CHEMONTID:0000293) Dibenzazepines (CHEMONTID:0000320) NA (NA) NA (NA) +0409_00078 C18H19NOS 18.74 CNCCC(C1=CC=CS1)OC2=CC=CC3=CC=CC=C32 InChI=1S/C18H19NOS/c1-19-12-11-17(18-10-5-13-21-18)20-16-9-4-7-14-6-2-3-8-15(14)16/h2-10,13,17,19H,11-12H2,1H3 ZEUITGRIYCTCEM-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Naphthalenes (CHEMONTID:0000023) NA (NA) NA (NA) NA (NA) +0409_00079 C15H12N2O2 18.83 C1C2=CC=CC=C2N(C3=CC=CC=C3C1=O)C(=O)N InChI=1S/C15H12N2O2/c16-15(19)17-12-7-3-1-5-10(12)9-14(18)11-6-2-4-8-13(11)17/h1-8H,9H2,(H2,16,19) CTRLABGOLIVAIY-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Benzazepines (CHEMONTID:0000293) Dibenzazepines (CHEMONTID:0000320) NA (NA) NA (NA) +0409_00080 C20H23N 18.92 CN(C)CCC=C1C2=CC=CC=C2CCC3=CC=CC=C31 InChI=1S/C20H23N/c1-21(2)15-7-12-20-18-10-5-3-8-16(18)13-14-17-9-4-6-11-19(17)20/h3-6,8-12H,7,13-15H2,1-2H3 KRMDCWKBEZIMAB-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Dibenzocycloheptenes (CHEMONTID:0000019) NA (NA) NA (NA) NA (NA) +0409_00081 C19H21N 19.06 CNCCC=C1C2=CC=CC=C2CCC3=CC=CC=C31 InChI=1S/C19H21N/c1-20-14-6-11-19-17-9-4-2-7-15(17)12-13-16-8-3-5-10-18(16)19/h2-5,7-11,20H,6,12-14H2,1H3 PHVGLTMQBUFIQQ-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Dibenzocycloheptenes (CHEMONTID:0000019) NA (NA) NA (NA) NA (NA) +0409_00082 C38H69NO13 19.62 CCC1C(C(C(C(=O)C(CC(C(C(C(C(C(=O)O1)C)OC2CC(C(C(O2)C)O)(C)OC)C)OC3C(C(CC(O3)C)N(C)C)O)(C)OC)C)C)O)(C)O InChI=1S/C38H69NO13/c1-15-26-38(10,45)31(42)21(4)28(40)19(2)17-37(9,47-14)33(52-35-29(41)25(39(11)12)16-20(3)48-35)22(5)30(23(6)34(44)50-26)51-27-18-36(8,46-13)32(43)24(7)49-27/h19-27,29-33,35,41-43,45H,15-18H2,1-14H3 AGOYDEPGAOXOCK-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbohydrates and carbohydrate conjugates (CHEMONTID:0000011) Aminosaccharides (CHEMONTID:0003305) Aminoglycosides (CHEMONTID:0000282) +0409_00083 C20H25NO2S2 19.65 CC1=C(SC=C1)C(=CCCN2CCCC(C2)C(=O)O)C3=C(C=CS3)C InChI=1S/C20H25NO2S2/c1-14-7-11-24-18(14)17(19-15(2)8-12-25-19)6-4-10-21-9-3-5-16(13-21)20(22)23/h6-8,11-12,16H,3-5,9-10,13H2,1-2H3,(H,22,23) PBJUNZJWGZTSKL-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Piperidines (CHEMONTID:0000195) Piperidinecarboxylic acids and derivatives (CHEMONTID:0001974) Piperidinecarboxylic acids (CHEMONTID:0002411) NA (NA) +0409_00084 C13H11NO5 20.09 CCN1C=C(C(=O)C2=CC3=C(C=C21)OCO3)C(=O)O InChI=1S/C13H11NO5/c1-2-14-5-8(13(16)17)12(15)7-3-10-11(4-9(7)14)19-6-18-10/h3-5H,2,6H2,1H3,(H,16,17) KYGZCKSPAKDVKC-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Quinolines and derivatives (CHEMONTID:0001253) Quinoline carboxylic acids (CHEMONTID:0002552) NA (NA) NA (NA) +0409_00085 C15H12N2O 20.11 C1=CC=C2C(=C1)C=CC3=CC=CC=C3N2C(=O)N InChI=1S/C15H12N2O/c16-15(18)17-13-7-3-1-5-11(13)9-10-12-6-2-4-8-14(12)17/h1-10H,(H2,16,18) FFGPTBGBLSHEPO-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Benzazepines (CHEMONTID:0000293) Dibenzazepines (CHEMONTID:0000320) NA (NA) NA (NA) +0409_00086 C15H11N3O3 20.37 C1C(=O)NC2=C(C=C(C=C2)[N+](=O)[O-])C(=N1)C3=CC=CC=C3 InChI=1S/C15H11N3O3/c19-14-9-16-15(10-4-2-1-3-5-10)12-8-11(18(20)21)6-7-13(12)17-14/h1-8H,9H2,(H,17,19) KJONHKAYOJNZEC-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Benzodiazepines (CHEMONTID:0000295) 1,4-benzodiazepines (CHEMONTID:0004097) NA (NA) NA (NA) +0409_00087 C17H20N4S 20.39 CC1=CC2=C(S1)NC3=CC=CC=C3N=C2N4CCN(CC4)C InChI=1S/C17H20N4S/c1-12-11-13-16(21-9-7-20(2)8-10-21)18-14-5-3-4-6-15(14)19-17(13)22-12/h3-6,11,19H,7-10H2,1-2H3 KVWDHTXUZHCGIO-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Benzodiazepines (CHEMONTID:0000295) NA (NA) NA (NA) NA (NA) +0409_00088 C24H29N5O3 23.2 CCCCC(=O)N(CC1=CC=C(C=C1)C2=CC=CC=C2C3=NNN=N3)C(C(C)C)C(=O)O InChI=1S/C24H29N5O3/c1-4-5-10-21(30)29(22(16(2)3)24(31)32)15-17-11-13-18(14-12-17)19-8-6-7-9-20(19)23-25-27-28-26-23/h6-9,11-14,16,22H,4-5,10,15H2,1-3H3,(H,31,32)(H,25,26,27,28) ACWBQPMHZXGDFX-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0409_00089 C21H30O2 24.74 CC(=O)C1CCC2C1(CCC3C2CCC4=CC(=O)CCC34C)C InChI=1S/C21H30O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h12,16-19H,4-11H2,1-3H3 RJKFOVLPORLFTN-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Steroids and steroid derivatives (CHEMONTID:0000258) Pregnane steroids (CHEMONTID:0003569) Gluco/mineralocorticoids, progestogins and derivatives (CHEMONTID:0001468) NA (NA) +0409_00090 C25H38O5 26.99 CCC(C)(C)C(=O)OC1CC(C=C2C1C(C(C=C2)C)CCC3CC(CC(=O)O3)O)C InChI=1S/C25H38O5/c1-6-25(4,5)24(28)30-21-12-15(2)11-17-8-7-16(3)20(23(17)21)10-9-19-13-18(26)14-22(27)29-19/h7-8,11,15-16,18-21,23,26H,6,9-10,12-14H2,1-5H3 RYMZZMVNJRMUDD-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Lactones (CHEMONTID:0000050) Delta valerolactones (CHEMONTID:0001244) NA (NA) NA (NA) +0409_00091 C16H19N3O5S 28.15 CC1(C(N2C(S1)C(C2=O)NC(=O)C(C3=CC=C(C=C3)O)N)C(=O)O)C InChI=1S/C16H19N3O5S/c1-16(2)11(15(23)24)19-13(22)10(14(19)25-16)18-12(21)9(17)7-3-5-8(20)6-4-7/h3-6,9-11,14,20H,17H2,1-2H3,(H,18,21)(H,23,24) LSQZJLSUYDQPKJ-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Lactams (CHEMONTID:0000160) Beta lactams (CHEMONTID:0000162) Penams (CHEMONTID:0000172) Penicillins (CHEMONTID:0000174) diff --git a/processed_data/0409/0409_rtdata_isomeric_success.tsv b/processed_data/0409/0409_rtdata_isomeric_success.tsv new file mode 100644 index 000000000..1b0d60040 --- /dev/null +++ b/processed_data/0409/0409_rtdata_isomeric_success.tsv @@ -0,0 +1,92 @@ +id name formula rt smiles.std inchi.std inchikey.std classyfire.kingdom classyfire.superclass classyfire.class classyfire.subclass classyfire.level5 classyfire.level6 comment +0409_00001 C7H10N4O2S 7.11 C1=CC(=CC=C1N)S(=O)(=O)N=C(N)N InChI=1S/C7H10N4O2S/c8-5-1-3-6(4-2-5)14(12,13)11-7(9)10/h1-4H,8H2,(H4,9,10,11) BRBKOPJOKNSWSG-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Benzenesulfonamides (CHEMONTID:0000031) NA (NA) NA (NA) +0409_00002 C17H19NO3 10.08 CN1CC[C@]23[C@@H]4[C@H]1CC5=C2C(=C(C=C5)O)O[C@H]3[C@H](C=C4)O InChI=1S/C17H19NO3/c1-18-7-6-17-10-3-5-13(20)16(17)21-15-12(19)4-2-9(14(15)17)8-11(10)18/h2-5,10-11,13,16,19-20H,6-8H2,1H3/t10-,11+,13-,16-,17-/m0/s1 BQJCRHHNABKAKU-KBQPJGBKSA-N Organic compounds (CHEMONTID:0000000) Alkaloids and derivatives (CHEMONTID:0000279) Morphinans (CHEMONTID:0000058) NA (NA) NA (NA) NA (NA) +0409_00003 C15H23N3O4S 11.59 CCN1CCCC1CNC(=O)C2=C(C=CC(=C2)S(=O)(=O)N)OC InChI=1S/C15H23N3O4S/c1-3-18-8-4-5-11(18)10-17-15(19)13-9-12(23(16,20)21)6-7-14(13)22-2/h6-7,9,11H,3-5,8,10H2,1-2H3,(H,17,19)(H2,16,20,21) BGRJTUBHPOOWDU-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Benzenesulfonamides (CHEMONTID:0000031) NA (NA) NA (NA) +0409_00004 C14H22N2O3 11.68 CC(C)NCC(COC1=CC=C(C=C1)CC(=O)N)O InChI=1S/C14H22N2O3/c1-10(2)16-8-12(17)9-19-13-5-3-11(4-6-13)7-14(15)18/h3-6,10,12,16-17H,7-9H2,1-2H3,(H2,15,18) METKIMKYRPQLGS-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Phenylacetamides (CHEMONTID:0002363) NA (NA) NA (NA) +0409_00005 C13H22N4O3S 11.84 CN/C(=C\[N+](=O)[O-])/NCCSCC1=CC=C(O1)CN(C)C InChI=1S/C13H22N4O3S/c1-14-13(9-17(18)19)15-6-7-21-10-12-5-4-11(20-12)8-16(2)3/h4-5,9,14-15H,6-8,10H2,1-3H3/b13-9+ VMXUWOKSQNHOCA-UKTHLTGXSA-N Organic compounds (CHEMONTID:0000000) Organic nitrogen compounds (CHEMONTID:0004707) Organonitrogen compounds (CHEMONTID:0000278) Amines (CHEMONTID:0002449) Aralkylamines (CHEMONTID:0003899) NA (NA) +0409_00006 C10H16N6S 11.95 CC1=C(N=CN1)CSCCNC(=NC)NC#N InChI=1S/C10H16N6S/c1-8-9(16-7-15-8)5-17-4-3-13-10(12-2)14-6-11/h7H,3-5H2,1-2H3,(H,15,16)(H2,12,13,14) AQIXAKUUQRKLND-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Azoles (CHEMONTID:0000436) Imidazoles (CHEMONTID:0000078) NA (NA) NA (NA) +0409_00007 C9H13NO 12 C[C@H]([C@H](C1=CC=CC=C1)O)N InChI=1S/C9H13NO/c1-7(10)9(11)8-5-3-2-4-6-8/h2-7,9,11H,10H2,1H3/t7-,9-/m1/s1 DLNKOYKMWOXYQA-VXNVDRBHSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Phenylpropanes (CHEMONTID:0002811) NA (NA) NA (NA) +0409_00008 C9H13NO 12.03 C[C@@H]([C@H](C1=CC=CC=C1)O)N InChI=1S/C9H13NO/c1-7(10)9(11)8-5-3-2-4-6-8/h2-7,9,11H,10H2,1H3/t7-,9+/m0/s1 DLNKOYKMWOXYQA-IONNQARKSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Phenylpropanes (CHEMONTID:0002811) NA (NA) NA (NA) +0409_00009 C18H21NO3 12.25 CN1CC[C@]23[C@@H]4[C@H]1CC5=C2C(=C(C=C5)OC)O[C@H]3[C@H](C=C4)O InChI=1S/C18H21NO3/c1-19-8-7-18-11-4-5-13(20)17(18)22-16-14(21-2)6-3-10(15(16)18)9-12(11)19/h3-6,11-13,17,20H,7-9H2,1-2H3/t11-,12+,13-,17-,18-/m0/s1 OROGSEYTTFOCAN-DNJOTXNNSA-N Organic compounds (CHEMONTID:0000000) Alkaloids and derivatives (CHEMONTID:0000279) Morphinans (CHEMONTID:0000058) NA (NA) NA (NA) NA (NA) +0409_00010 C10H15NO 12.39 C[C@@H]([C@@H](C1=CC=CC=C1)O)NC InChI=1S/C10H15NO/c1-8(11-2)10(12)9-6-4-3-5-7-9/h3-8,10-12H,1-2H3/t8-,10-/m0/s1 KWGRBVOPPLSCSI-WPRPVWTQSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Phenylpropanes (CHEMONTID:0002811) NA (NA) NA (NA) +0409_00011 C18H21NO4 12.6 CN1CC[C@]23[C@@H]4C(=O)CC[C@]2([C@H]1CC5=C3C(=C(C=C5)OC)O4)O InChI=1S/C18H21NO4/c1-19-8-7-17-14-10-3-4-12(22-2)15(14)23-16(17)11(20)5-6-18(17,21)13(19)9-10/h3-4,13,16,21H,5-9H2,1-2H3/t13-,16+,17+,18-/m1/s1 BRUQQQPBMZOVGD-XFKAJCMBSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Phenanthrenes and derivatives (CHEMONTID:0000025) NA (NA) NA (NA) NA (NA) +0409_00012 C19H21NO4 12.99 CC(=O)OC1C=CC2C3CC4=C5C2(C1OC5=C(C=C4)O)CCN3C InChI=1S/C19H21NO4/c1-10(21)23-15-6-4-12-13-9-11-3-5-14(22)17-16(11)19(12,18(15)24-17)7-8-20(13)2/h3-6,12-13,15,18,22H,7-9H2,1-2H3 JJGYGPZNTOPXGV-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Alkaloids and derivatives (CHEMONTID:0000279) Morphinans (CHEMONTID:0000058) NA (NA) NA (NA) NA (NA) +0409_00013 C8H9NO2 13.13 CC(=O)NC1=CC=C(C=C1)O InChI=1S/C8H9NO2/c1-6(10)9-7-2-4-8(11)5-3-7/h2-5,11H,1H3,(H,9,10) RZVAJINKPMORJF-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Phenols (CHEMONTID:0000134) 1-hydroxy-2-unsubstituted benzenoids (CHEMONTID:0004646) NA (NA) NA (NA) +0409_00014 C6H8N4O4 13.13 CN1C(=CN=C1COC(=O)N)[N+](=O)[O-] InChI=1S/C6H8N4O4/c1-9-4(3-14-6(7)11)8-2-5(9)10(12)13/h2H,3H2,1H3,(H2,7,11) PQFRTXSWDXZRRS-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Azoles (CHEMONTID:0000436) Imidazoles (CHEMONTID:0000078) Substituted imidazoles (CHEMONTID:0002310) Nitroimidazoles (CHEMONTID:0000242) +0409_00015 C8H17NO2 13.15 CC(C)C[C@@H](CC(=O)O)CN InChI=1S/C8H17NO2/c1-6(2)3-7(5-9)4-8(10)11/h6-7H,3-5,9H2,1-2H3,(H,10,11)/t7-/m0/s1 AYXYPKUFHZROOJ-ZETCQYMHSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Gamma amino acids and derivatives (CHEMONTID:0001880) +0409_00016 C6H9N3O3 13.21 CC1=NC=C(N1CCO)[N+](=O)[O-] InChI=1S/C6H9N3O3/c1-5-7-4-6(9(11)12)8(5)2-3-10/h4,10H,2-3H2,1H3 VAOCPAMSLUNLGC-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Azoles (CHEMONTID:0000436) Imidazoles (CHEMONTID:0000078) Substituted imidazoles (CHEMONTID:0002310) Nitroimidazoles (CHEMONTID:0000242) +0409_00017 C10H10N4O2S 13.21 C1=CN=C(N=C1)NS(=O)(=O)C2=CC=C(C=C2)N InChI=1S/C10H10N4O2S/c11-8-2-4-9(5-3-8)17(15,16)14-10-12-6-1-7-13-10/h1-7H,11H2,(H,12,13,14) SEEPANYCNGTZFQ-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Benzenesulfonamides (CHEMONTID:0000031) Aminobenzenesulfonamides (CHEMONTID:0001925) NA (NA) +0409_00018 C9H17NO2 13.29 C1CCC(CC1)(CC(=O)O)CN InChI=1S/C9H17NO2/c10-7-9(6-8(11)12)4-2-1-3-5-9/h1-7,10H2,(H,11,12) UGJMXCAKCUNAIE-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Gamma amino acids and derivatives (CHEMONTID:0001880) +0409_00019 C9H13N 13.33 CC(CC1=CC=CC=C1)N InChI=1S/C9H13N/c1-8(10)7-9-5-3-2-4-6-9/h2-6,8H,7,10H2,1H3 KWTSXDURSIMDCE-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Phenethylamines (CHEMONTID:0000186) Amphetamines and derivatives (CHEMONTID:0000188) NA (NA) +0409_00020 C18H34N2O6S 13.34 CCC[C@@H]1C[C@H](N(C1)C)C(=O)N[C@@H]([C@@H]2[C@@H]([C@@H]([C@H]([C@H](O2)SC)O)O)O)[C@@H](C)O InChI=1S/C18H34N2O6S/c1-5-6-10-7-11(20(3)8-10)17(25)19-12(9(2)21)16-14(23)13(22)15(24)18(26-16)27-4/h9-16,18,21-24H,5-8H2,1-4H3,(H,19,25)/t9-,10-,11+,12-,13+,14-,15-,16-,18-/m1/s1 OJMMVQQUTAEWLP-KIDUDLJLSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0409_00021 C17H27N3O4S 13.39 CCN1CCCC1CNC(=O)C2=CC(=C(C=C2OC)N)S(=O)(=O)CC InChI=1S/C17H27N3O4S/c1-4-20-8-6-7-12(20)11-19-17(21)13-9-16(25(22,23)5-2)14(18)10-15(13)24-3/h9-10,12H,4-8,11,18H2,1-3H3,(H,19,21) NTJOBXMMWNYJFB-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Benzoic acids and derivatives (CHEMONTID:0000176) Aminobenzoic acids and derivatives (CHEMONTID:0000281) Aminobenzamides (CHEMONTID:0001917) +0409_00022 C14H18N4O3 13.48 COC1=CC(=CC(=C1OC)OC)CC2=CN=C(N=C2N)N InChI=1S/C14H18N4O3/c1-19-10-5-8(6-11(20-2)12(10)21-3)4-9-7-17-14(16)18-13(9)15/h5-7H,4H2,1-3H3,(H4,15,16,17,18) IEDVJHCEMCRBQM-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Phenol ethers (CHEMONTID:0002341) Anisoles (CHEMONTID:0000138) NA (NA) NA (NA) +0409_00023 C9H9N3O2S2 13.49 C1=CC(=CC=C1N)S(=O)(=O)NC2=NC=CS2 InChI=1S/C9H9N3O2S2/c10-7-1-3-8(4-2-7)16(13,14)12-9-11-5-6-15-9/h1-6H,10H2,(H,11,12) JNMRHUJNCSQMMB-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Benzenesulfonamides (CHEMONTID:0000031) Aminobenzenesulfonamides (CHEMONTID:0001925) NA (NA) +0409_00024 C10H15N 13.54 C[C@@H](CC1=CC=CC=C1)NC InChI=1S/C10H15N/c1-9(11-2)8-10-6-4-3-5-7-10/h3-7,9,11H,8H2,1-2H3/t9-/m0/s1 MYWUZJCMWCOHBA-VIFPVBQESA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Phenethylamines (CHEMONTID:0000186) Amphetamines and derivatives (CHEMONTID:0000188) NA (NA) +0409_00025 C8H14N2O2 13.61 CC[C@@H](C(=O)N)N1CCCC1=O InChI=1S/C8H14N2O2/c1-2-6(8(9)12)10-5-3-4-7(10)11/h6H,2-5H2,1H3,(H2,9,12)/t6-/m0/s1 HPHUVLMMVZITSG-LURJTMIESA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0409_00026 C10H13NO2 13.62 CC(CC1=CC2=C(C=C1)OCO2)N InChI=1S/C10H13NO2/c1-7(11)4-8-2-3-9-10(5-8)13-6-12-9/h2-3,5,7H,4,6,11H2,1H3 NGBBVGZWCFBOGO-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Benzodioxoles (CHEMONTID:0000296) NA (NA) NA (NA) NA (NA) +0409_00027 C11H11N3O2S 13.8 C1=CC=NC(=C1)NS(=O)(=O)C2=CC=C(C=C2)N InChI=1S/C11H11N3O2S/c12-9-4-6-10(7-5-9)17(15,16)14-11-3-1-2-8-13-11/h1-8H,12H2,(H,13,14) GECHUMIMRBOMGK-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Benzenesulfonamides (CHEMONTID:0000031) Aminobenzenesulfonamides (CHEMONTID:0001925) NA (NA) +0409_00028 C12H17NO2 14.12 CCNC(C)CC1=CC2=C(C=C1)OCO2 InChI=1S/C12H17NO2/c1-3-13-9(2)6-10-4-5-11-12(7-10)15-8-14-11/h4-5,7,9,13H,3,6,8H2,1-2H3 PVXVWWANJIWJOO-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Benzodioxoles (CHEMONTID:0000296) NA (NA) NA (NA) NA (NA) +0409_00029 C14H22N2O 14.16 CCN(CC)CC(=O)NC1=C(C=CC=C1C)C InChI=1S/C14H22N2O/c1-5-16(6-2)10-13(17)15-14-11(3)8-7-9-12(14)4/h7-9H,5-6,10H2,1-4H3,(H,15,17) NNJVILVZKWQKPM-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Xylenes (CHEMONTID:0004208) m-Xylenes (CHEMONTID:0004209) NA (NA) +0409_00030 C11H12N4O2S 14.18 CC1=NC(=NC=C1)NS(=O)(=O)C2=CC=C(C=C2)N InChI=1S/C11H12N4O2S/c1-8-6-7-13-11(14-8)15-18(16,17)10-4-2-9(12)3-5-10/h2-7H,12H2,1H3,(H,13,14,15) QPPBRPIAZZHUNT-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Benzenesulfonamides (CHEMONTID:0000031) Aminobenzenesulfonamides (CHEMONTID:0001925) NA (NA) +0409_00031 C7H8N4O2 14.27 CN1C2=C(C(=O)N(C1=O)C)NC=N2 InChI=1S/C7H8N4O2/c1-10-5-4(8-3-9-5)6(12)11(2)7(10)13/h3H,1-2H3,(H,8,9) ZFXYFBGIUFBOJW-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Imidazopyrimidines (CHEMONTID:0001797) Purines and purine derivatives (CHEMONTID:0000245) Xanthines (CHEMONTID:0000247) NA (NA) +0409_00032 C16H17N3O4S 14.34 CC1=C(N2[C@@H]([C@@H](C2=O)NC(=O)[C@@H](C3=CC=CC=C3)N)SC1)C(=O)O InChI=1S/C16H17N3O4S/c1-8-7-24-15-11(14(21)19(15)12(8)16(22)23)18-13(20)10(17)9-5-3-2-4-6-9/h2-6,10-11,15H,7,17H2,1H3,(H,18,20)(H,22,23)/t10-,11-,15-/m1/s1 ZAIPMKNFIOOWCQ-UEKVPHQBSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Lactams (CHEMONTID:0000160) Beta lactams (CHEMONTID:0000162) Cephems (CHEMONTID:0000168) Cephalosporins (CHEMONTID:0000173) +0409_00033 C17H19N3O 14.4 CN1CCN2C(C1)C3=CC=CC=C3CC4=C2N=CC(=C4)O InChI=1S/C17H19N3O/c1-19-6-7-20-16(11-19)15-5-3-2-4-12(15)8-13-9-14(21)10-18-17(13)20/h2-5,9-10,16,21H,6-8,11H2,1H3 DAWYIZBOUQIVNX-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Piperazinoazepines (CHEMONTID:0002000) NA (NA) NA (NA) NA (NA) +0409_00034 C11H13N3O3S 14.53 CC1=C(ON=C1C)NS(=O)(=O)C2=CC=C(C=C2)N InChI=1S/C11H13N3O3S/c1-7-8(2)13-17-11(7)14-18(15,16)10-5-3-9(12)4-6-10/h3-6,14H,12H2,1-2H3 NHUHCSRWZMLRLA-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Benzenesulfonamides (CHEMONTID:0000031) Aminobenzenesulfonamides (CHEMONTID:0001925) NA (NA) +0409_00035 C16H25NO2 14.59 CN(C)C[C@H]1CCCC[C@@]1(C2=CC(=CC=C2)OC)O InChI=1S/C16H25NO2/c1-17(2)12-14-7-4-5-10-16(14,18)13-8-6-9-15(11-13)19-3/h6,8-9,11,14,18H,4-5,7,10,12H2,1-3H3/t14-,16+/m1/s1 TVYLLZQTGLZFBW-ZBFHGGJFSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Phenol ethers (CHEMONTID:0002341) Anisoles (CHEMONTID:0000138) NA (NA) NA (NA) +0409_00036 C14H20N2O 14.6 CCC(=O)N(C1CCNCC1)C2=CC=CC=C2 InChI=1S/C14H20N2O/c1-2-14(17)16(12-6-4-3-5-7-12)13-8-10-15-11-9-13/h3-7,13,15H,2,8-11H2,1H3 PMCBDBWCQQBSRJ-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Anilides (CHEMONTID:0000285) NA (NA) NA (NA) +0409_00037 C21H23NO5 14.66 CC(=O)O[C@H]1C=C[C@H]2[C@H]3CC4=C5[C@]2([C@H]1OC5=C(C=C4)OC(=O)C)CCN3C InChI=1S/C21H23NO5/c1-11(23)25-16-6-4-13-10-15-14-5-7-17(26-12(2)24)20-21(14,8-9-22(15)3)18(13)19(16)27-20/h4-7,14-15,17,20H,8-10H2,1-3H3/t14-,15+,17-,20-,21-/m0/s1 GVGLGOZIDCSQPN-PVHGPHFFSA-N Organic compounds (CHEMONTID:0000000) Alkaloids and derivatives (CHEMONTID:0000279) Morphinans (CHEMONTID:0000058) NA (NA) NA (NA) NA (NA) +0409_00038 C12H11N7 14.72 C1=CC=C(C=C1)C2=NC3=C(N=C(N=C3N=C2N)N)N InChI=1S/C12H11N7/c13-9-7(6-4-2-1-3-5-6)16-8-10(14)18-12(15)19-11(8)17-9/h1-5H,(H6,13,14,15,17,18,19) FNYLWPVRPXGIIP-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Pteridines and derivatives (CHEMONTID:0000109) NA (NA) NA (NA) NA (NA) +0409_00039 C22H24N2O8 14.78 C[C@@]1([C@H]2C[C@H]3[C@@H](C(=O)C(=C([C@]3(C(=O)C2=C(C4=C1C=CC=C4O)O)O)O)C(=O)N)N(C)C)O InChI=1S/C22H24N2O8/c1-21(31)8-5-4-6-11(25)12(8)16(26)13-9(21)7-10-15(24(2)3)17(27)14(20(23)30)19(29)22(10,32)18(13)28/h4-6,9-10,15,25-26,29,31-32H,7H2,1-3H3,(H2,23,30)/t9-,10-,15-,21+,22-/m0/s1 NWXMGUDVXFXRIG-WESIUVDSSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Tetracyclines (CHEMONTID:0000181) NA (NA) NA (NA) NA (NA) +0409_00040 C16H25NO2 14.8 CNCC(C1=CC=C(C=C1)OC)C2(CCCCC2)O InChI=1S/C16H25NO2/c1-17-12-15(16(18)10-4-3-5-11-16)13-6-8-14(19-2)9-7-13/h6-9,15,17-18H,3-5,10-12H2,1-2H3 MKAFOJAJJMUXLW-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Phenol ethers (CHEMONTID:0002341) Anisoles (CHEMONTID:0000138) NA (NA) NA (NA) +0409_00041 C14H22N2O2 14.81 CCN(C)C(=O)OC1=CC=CC(=C1)[C@H](C)N(C)C InChI=1S/C14H22N2O2/c1-6-16(5)14(17)18-13-9-7-8-12(10-13)11(2)15(3)4/h7-11H,6H2,1-5H3/t11-/m0/s1 XSVMFMHYUFZWBK-NSHDSACASA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Phenoxy compounds (CHEMONTID:0004742) NA (NA) NA (NA) +0409_00042 C9H10N4O2S2 14.83 CC1=NN=C(S1)NS(=O)(=O)C2=CC=C(C=C2)N InChI=1S/C9H10N4O2S2/c1-6-11-12-9(16-6)13-17(14,15)8-4-2-7(10)3-5-8/h2-5H,10H2,1H3,(H,12,13) VACCAVUAMIDAGB-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Benzenesulfonamides (CHEMONTID:0000031) Aminobenzenesulfonamides (CHEMONTID:0001925) NA (NA) +0409_00043 C17H21NO4 14.94 CN1[C@H]2CC[C@@H]1[C@H]([C@H](C2)OC(=O)C3=CC=CC=C3)C(=O)OC InChI=1S/C17H21NO4/c1-18-12-8-9-13(18)15(17(20)21-2)14(10-12)22-16(19)11-6-4-3-5-7-11/h3-7,12-15H,8-10H2,1-2H3/t12-,13+,14-,15+/m0/s1 ZPUCINDJVBIVPJ-LJISPDSOSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Benzoic acids and derivatives (CHEMONTID:0000176) Benzoic acid esters (CHEMONTID:0001350) NA (NA) +0409_00044 C15H25NO3 14.98 CC(C)NCC(COC1=CC=C(C=C1)CCOC)O InChI=1S/C15H25NO3/c1-12(2)16-10-14(17)11-19-15-6-4-13(5-7-15)8-9-18-3/h4-7,12,14,16-17H,8-11H2,1-3H3 IUBSYMUCCVWXPE-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Phenols (CHEMONTID:0000134) Tyrosols and derivatives (CHEMONTID:0000139) NA (NA) NA (NA) +0409_00045 C12H14N4O2S 14.98 CC1=CC(=NC(=N1)NS(=O)(=O)C2=CC=C(C=C2)N)C InChI=1S/C12H14N4O2S/c1-8-7-9(2)15-12(14-8)16-19(17,18)11-5-3-10(13)4-6-11/h3-7H,13H2,1-2H3,(H,14,15,16) ASWVTGNCAZCNNR-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Benzenesulfonamides (CHEMONTID:0000031) Aminobenzenesulfonamides (CHEMONTID:0001925) NA (NA) +0409_00046 C22H24N2O9 15.07 C[C@@]1([C@H]2[C@@H]([C@H]3[C@@H](C(=O)C(=C([C@]3(C(=O)C2=C(C4=C1C=CC=C4O)O)O)O)C(=O)N)N(C)C)O)O InChI=1S/C22H24N2O9/c1-21(32)7-5-4-6-8(25)9(7)15(26)10-12(21)17(28)13-14(24(2)3)16(27)11(20(23)31)19(30)22(13,33)18(10)29/h4-6,12-14,17,25-26,28,30,32-33H,1-3H3,(H2,23,31)/t12-,13-,14+,17+,21-,22+/m1/s1 OWFJMIVZYSDULZ-PXOLEDIWSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Tetracyclines (CHEMONTID:0000181) NA (NA) NA (NA) NA (NA) +0409_00047 C8H10N4O2 15.15 CN1C=NC2=C1C(=O)N(C(=O)N2C)C InChI=1S/C8H10N4O2/c1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2/h4H,1-3H3 RYYVLZVUVIJVGH-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Imidazopyrimidines (CHEMONTID:0001797) Purines and purine derivatives (CHEMONTID:0000245) Xanthines (CHEMONTID:0000247) NA (NA) +0409_00048 C11H12N4O3S 15.15 COC1=NC=NC(=C1)NS(=O)(=O)C2=CC=C(C=C2)N InChI=1S/C11H12N4O3S/c1-18-11-6-10(13-7-14-11)15-19(16,17)9-4-2-8(12)3-5-9/h2-7H,12H2,1H3,(H,13,14,15) WMPXPUYPYQKQCX-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Benzenesulfonamides (CHEMONTID:0000031) Aminobenzenesulfonamides (CHEMONTID:0001925) NA (NA) +0409_00049 C20H28N2O5 15.24 CCC(=O)N(C1=CC=CC=C1)C2(CCN(CC2)CCC(=O)OC)C(=O)OC InChI=1S/C20H28N2O5/c1-4-17(23)22(16-8-6-5-7-9-16)20(19(25)27-3)11-14-21(15-12-20)13-10-18(24)26-2/h5-9H,4,10-15H2,1-3H3 ZTVQQQVZCWLTDF-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0409_00050 C17H19N3 15.49 CN1CCN2C(C1)C3=CC=CC=C3CC4=C2N=CC=C4 InChI=1S/C17H19N3/c1-19-9-10-20-16(12-19)15-7-3-2-5-13(15)11-14-6-4-8-18-17(14)20/h2-8,16H,9-12H2,1H3 RONZAEMNMFQXRA-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Piperazinoazepines (CHEMONTID:0002000) NA (NA) NA (NA) NA (NA) +0409_00051 C19H21N3O 15.52 CC1=CC=C(C=C1)C2=C(N3C=C(C=CC3=N2)C)CC(=O)N(C)C InChI=1S/C19H21N3O/c1-13-5-8-15(9-6-13)19-16(11-18(23)21(3)4)22-12-14(2)7-10-17(22)20-19/h5-10,12H,11H2,1-4H3 ZAFYATHCZYHLPB-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Azoles (CHEMONTID:0000436) Imidazoles (CHEMONTID:0000078) Substituted imidazoles (CHEMONTID:0002310) Phenylimidazoles (CHEMONTID:0002327) +0409_00052 C16H19NO4 15.65 CN1[C@H]2CC[C@@H]1[C@H]([C@H](C2)OC(=O)C3=CC=CC=C3)C(=O)O InChI=1S/C16H19NO4/c1-17-11-7-8-12(17)14(15(18)19)13(9-11)21-16(20)10-5-3-2-4-6-10/h2-6,11-14H,7-9H2,1H3,(H,18,19)/t11-,12+,13-,14+/m0/s1 GVGYEFKIHJTNQZ-RFQIPJPRSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Benzoic acids and derivatives (CHEMONTID:0000176) Benzoic acid esters (CHEMONTID:0001350) NA (NA) +0409_00053 C16H17N3 15.65 C1CN2C(CN1)C3=CC=CC=C3CC4=C2N=CC=C4 InChI=1S/C16H17N3/c1-2-6-14-12(4-1)10-13-5-3-7-18-16(13)19-9-8-17-11-15(14)19/h1-7,15,17H,8-11H2 FGLAMNFOHWVQOH-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Piperazinoazepines (CHEMONTID:0002000) NA (NA) NA (NA) NA (NA) +0409_00054 C10H11N3O3S 15.66 CC1=CC(=NO1)NS(=O)(=O)C2=CC=C(C=C2)N InChI=1S/C10H11N3O3S/c1-7-6-10(12-16-7)13-17(14,15)9-4-2-8(11)3-5-9/h2-6H,11H2,1H3,(H,12,13) JLKIGFTWXXRPMT-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Benzenesulfonamides (CHEMONTID:0000031) Aminobenzenesulfonamides (CHEMONTID:0001925) NA (NA) +0409_00055 C20H25N3O 15.85 CCN(CC)C(=O)[C@H]1CN([C@@H]2CC3=CNC4=CC=CC(=C34)C2=C1)C InChI=1S/C20H25N3O/c1-4-23(5-2)20(24)14-9-16-15-7-6-8-17-19(15)13(11-21-17)10-18(16)22(3)12-14/h6-9,11,14,18,21H,4-5,10,12H2,1-3H3/t14-,18-/m1/s1 VAYOSLLFUXYJDT-RDTXWAMCSA-N Organic compounds (CHEMONTID:0000000) Alkaloids and derivatives (CHEMONTID:0000279) Ergoline and derivatives (CHEMONTID:0002679) Lysergic acids and derivatives (CHEMONTID:0002680) NA (NA) NA (NA) +0409_00056 C11H13N3O3S 15.98 CC1=C(OC(=N1)NS(=O)(=O)C2=CC=C(C=C2)N)C InChI=1S/C11H13N3O3S/c1-7-8(2)17-11(13-7)14-18(15,16)10-5-3-9(12)4-6-10/h3-6H,12H2,1-2H3,(H,13,14) CYFLXLSBHQBMFT-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Benzenesulfonamides (CHEMONTID:0000031) Aminobenzenesulfonamides (CHEMONTID:0001925) NA (NA) +0409_00057 C11H12N4O3S 16 COC1=NN=C(C=C1)NS(=O)(=O)C2=CC=C(C=C2)N InChI=1S/C11H12N4O3S/c1-18-11-7-6-10(13-14-11)15-19(16,17)9-4-2-8(12)3-5-9/h2-7H,12H2,1H3,(H,13,15) VLYWMPOKSSWJAL-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Benzenesulfonamides (CHEMONTID:0000031) Aminobenzenesulfonamides (CHEMONTID:0001925) NA (NA) +0409_00058 C12H14N4O4S 16.01 COC1=C(N=CN=C1OC)NS(=O)(=O)C2=CC=C(C=C2)N InChI=1S/C12H14N4O4S/c1-19-10-11(14-7-15-12(10)20-2)16-21(17,18)9-5-3-8(13)4-6-9/h3-7H,13H2,1-2H3,(H,14,15,16) PJSFRIWCGOHTNF-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Benzenesulfonamides (CHEMONTID:0000031) Aminobenzenesulfonamides (CHEMONTID:0001925) NA (NA) +0409_00059 C17H27NO2 16.57 CN(C)CC(C1=CC=C(C=C1)OC)C2(CCCCC2)O InChI=1S/C17H27NO2/c1-18(2)13-16(17(19)11-5-4-6-12-17)14-7-9-15(20-3)10-8-14/h7-10,16,19H,4-6,11-13H2,1-3H3 PNVNVHUZROJLTJ-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Phenol ethers (CHEMONTID:0002341) Anisoles (CHEMONTID:0000138) NA (NA) NA (NA) +0409_00060 C22H28N2O 16.58 CCC(=O)N(C1CCN(CC1)CCC2=CC=CC=C2)C3=CC=CC=C3 InChI=1S/C22H28N2O/c1-2-22(25)24(20-11-7-4-8-12-20)21-14-17-23(18-15-21)16-13-19-9-5-3-6-10-19/h3-12,21H,2,13-18H2,1H3 PJMPHNIQZUBGLI-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Piperidines (CHEMONTID:0000195) Fentanyls (CHEMONTID:0000372) NA (NA) NA (NA) +0409_00061 C25H35NO4 16.68 C[C@]([C@H]1C[C@@]23CC[C@@]1([C@H]4[C@@]25CCN[C@@H]3CC6=C5C(=C(C=C6)O)O4)OC)(C(C)(C)C)O InChI=1S/C25H35NO4/c1-21(2,3)22(4,28)16-13-23-8-9-25(16,29-5)20-24(23)10-11-26-17(23)12-14-6-7-15(27)19(30-20)18(14)24/h6-7,16-17,20,26-28H,8-13H2,1-5H3/t16-,17-,20-,22+,23-,24+,25-/m1/s1 YOYLLRBMGQRFTN-IOMBULRVSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Phenanthrenes and derivatives (CHEMONTID:0000025) NA (NA) NA (NA) NA (NA) +0409_00062 C13H18N2O3 16.78 CC(=O)N[C@H](COC)C(=O)NCC1=CC=CC=C1 InChI=1S/C13H18N2O3/c1-10(16)15-12(9-18-2)13(17)14-8-11-6-4-3-5-7-11/h3-7,12H,8-9H2,1-2H3,(H,14,17)(H,15,16)/t12-/m1/s1 VPPJLAIAVCUEMN-GFCCVEGCSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0409_00063 C20H23N 16.94 CC=C1C(CC(N1C)C)(C2=CC=CC=C2)C3=CC=CC=C3 InChI=1S/C20H23N/c1-4-19-20(15-16(2)21(19)3,17-11-7-5-8-12-17)18-13-9-6-10-14-18/h4-14,16H,15H2,1-3H3 AJRJPORIQGYFMT-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Diphenylmethanes (CHEMONTID:0000369) NA (NA) NA (NA) +0409_00064 C12H14N2O2 17.01 CCC1(C(=O)NCNC1=O)C2=CC=CC=C2 InChI=1S/C12H14N2O2/c1-2-12(9-6-4-3-5-7-9)10(15)13-8-14-11(12)16/h3-7H,2,8H2,1H3,(H,13,15)(H,14,16) DQMZLTXERSFNPB-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Diazines (CHEMONTID:0001346) Pyrimidines and pyrimidine derivatives (CHEMONTID:0000075) Hydropyrimidines (CHEMONTID:0002202) NA (NA) +0409_00065 C16H21NO2 17.08 CC(C)NCC(COC1=CC=CC2=CC=CC=C21)O InChI=1S/C16H21NO2/c1-12(2)17-10-14(18)11-19-16-9-5-7-13-6-3-4-8-15(13)16/h3-9,12,14,17-18H,10-11H2,1-2H3 AQHHHDLHHXJYJD-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Naphthalenes (CHEMONTID:0000023) NA (NA) NA (NA) NA (NA) +0409_00066 C11H15NO2 17.43 CC(CC1=CC2=C(C=C1)OCO2)NC InChI=1S/C11H15NO2/c1-8(12-2)5-9-3-4-10-11(6-9)14-7-13-10/h3-4,6,8,12H,5,7H2,1-2H3 SHXWCVYOXRDMCX-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Benzodioxoles (CHEMONTID:0000296) NA (NA) NA (NA) NA (NA) +0409_00067 C38H72N2O12 17.43 CC[C@@H]1[C@@]([C@@H]([C@H](N(C[C@@H](C[C@@]([C@@H]([C@H]([C@@H]([C@H](C(=O)O1)C)O[C@H]2C[C@@]([C@H]([C@@H](O2)C)O)(C)OC)C)O[C@H]3[C@@H]([C@H](C[C@H](O3)C)N(C)C)O)(C)O)C)C)C)O)(C)O InChI=1S/C38H72N2O12/c1-15-27-38(10,46)31(42)24(6)40(13)19-20(2)17-36(8,45)33(52-35-29(41)26(39(11)12)16-21(3)48-35)22(4)30(23(5)34(44)50-27)51-28-18-37(9,47-14)32(43)25(7)49-28/h20-33,35,41-43,45-46H,15-19H2,1-14H3/t20-,21-,22+,23-,24-,25+,26+,27-,28+,29-,30+,31-,32+,33-,35+,36-,37-,38-/m1/s1 MQTOSJVFKKJCRP-BICOPXKESA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbohydrates and carbohydrate conjugates (CHEMONTID:0000011) Aminosaccharides (CHEMONTID:0003305) Aminoglycosides (CHEMONTID:0000282) +0409_00068 C12H14N4O4S 17.46 COC1=NC(=NC(=C1)NS(=O)(=O)C2=CC=C(C=C2)N)OC InChI=1S/C12H14N4O4S/c1-19-11-7-10(14-12(15-11)20-2)16-21(17,18)9-5-3-8(13)4-6-9/h3-7H,13H2,1-2H3,(H,14,15,16) ZZORFUFYDOWNEF-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Benzenesulfonamides (CHEMONTID:0000031) Aminobenzenesulfonamides (CHEMONTID:0001925) NA (NA) +0409_00069 C19H21NO 17.58 CN(C)CC/C=C/1\C2=CC=CC=C2COC3=CC=CC=C31 InChI=1S/C19H21NO/c1-20(2)13-7-11-17-16-9-4-3-8-15(16)14-21-19-12-6-5-10-18(17)19/h3-6,8-12H,7,13-14H2,1-2H3/b17-11+ ODQWQRRAPPTVAG-GZTJUZNOSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Benzoxepines (CHEMONTID:0001910) Dibenzoxepines (CHEMONTID:0001988) NA (NA) NA (NA) +0409_00070 C21H25N3O2S 17.63 C1CN(CCN1CCOCCO)C2=NC3=CC=CC=C3SC4=CC=CC=C42 InChI=1S/C21H25N3O2S/c25-14-16-26-15-13-23-9-11-24(12-10-23)21-17-5-1-3-7-19(17)27-20-8-4-2-6-18(20)22-21/h1-8,25H,9-16H2 URKOMYMAXPYINW-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Benzothiazepines (CHEMONTID:0000317) Dibenzothiazepines (CHEMONTID:0000055) NA (NA) NA (NA) +0409_00071 C22H24N2O8 17.68 C[C@@H]1[C@H]2[C@@H]([C@H]3[C@@H](C(=O)C(=C([C@]3(C(=O)C2=C(C4=C1C=CC=C4O)O)O)O)C(=O)N)N(C)C)O InChI=1S/C22H24N2O8/c1-7-8-5-4-6-9(25)11(8)16(26)12-10(7)17(27)14-15(24(2)3)18(28)13(21(23)31)20(30)22(14,32)19(12)29/h4-7,10,14-15,17,25-27,30,32H,1-3H3,(H2,23,31)/t7-,10+,14+,15-,17-,22-/m0/s1 SGKRLCUYIXIAHR-AKNGSSGZSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Tetracyclines (CHEMONTID:0000181) NA (NA) NA (NA) NA (NA) +0409_00072 C14H12N4O2S 17.76 C1=CC=C2C(=C1)N=CC(=N2)NS(=O)(=O)C3=CC=C(C=C3)N InChI=1S/C14H12N4O2S/c15-10-5-7-11(8-6-10)21(19,20)18-14-9-16-12-3-1-2-4-13(12)17-14/h1-9H,15H2,(H,17,18) NHZLNPMOSADWGC-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Diazanaphthalenes (CHEMONTID:0004788) Benzodiazines (CHEMONTID:0004789) Quinoxalines (CHEMONTID:0000486) NA (NA) +0409_00073 C28H47NO4S 18.12 CCN(CC)CCSCC(=O)O[C@@H]1C[C@@]([C@H]([C@@H]([C@@]23CC[C@H]([C@@]1([C@@H]2C(=O)CC3)C)C)C)O)(C)C=C InChI=1S/C28H47NO4S/c1-8-26(6)17-22(33-23(31)18-34-16-15-29(9-2)10-3)27(7)19(4)11-13-28(20(5)25(26)32)14-12-21(30)24(27)28/h8,19-20,22,24-25,32H,1,9-18H2,2-7H3/t19-,20+,22-,24+,25+,26-,27+,28+/m1/s1 UURAUHCOJAIIRQ-QGLSALSOSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Prenol lipids (CHEMONTID:0000259) Diterpenoids (CHEMONTID:0001551) Mutilane diterpenoids (CHEMONTID:0002930) Mutilin derivatives (CHEMONTID:0002002) +0409_00074 C46H77NO17 18.34 CC[C@@H]1[C@H](/C=C(/C=C/C(=O)[C@@H](C[C@@H]([C@@H]([C@H]([C@@H](CC(=O)O1)O)C)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C)O[C@H]3C[C@@]([C@H]([C@@H](O3)C)O)(C)O)N(C)C)O)CC=O)C)\C)CO[C@H]4[C@@H]([C@@H]([C@@H]([C@H](O4)C)O)OC)OC InChI=1S/C46H77NO17/c1-13-33-30(22-58-45-42(57-12)41(56-11)37(52)26(5)60-45)18-23(2)14-15-31(49)24(3)19-29(16-17-48)39(25(4)32(50)20-34(51)62-33)64-44-38(53)36(47(9)10)40(27(6)61-44)63-35-21-46(8,55)43(54)28(7)59-35/h14-15,17-18,24-30,32-33,35-45,50,52-55H,13,16,19-22H2,1-12H3/b15-14+,23-18+/t24-,25+,26-,27-,28+,29+,30-,32-,33-,35+,36-,37-,38-,39-,40-,41-,42-,43+,44+,45-,46-/m1/s1 WBPYTXDJUQJLPQ-VMXQISHHSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbohydrates and carbohydrate conjugates (CHEMONTID:0000011) Aminosaccharides (CHEMONTID:0003305) Aminoglycosides (CHEMONTID:0000282) +0409_00075 C21H27NO 18.49 CCC(=O)C(CC(C)N(C)C)(C1=CC=CC=C1)C2=CC=CC=C2 InChI=1S/C21H27NO/c1-5-20(23)21(16-17(2)22(3)4,18-12-8-6-9-13-18)19-14-10-7-11-15-19/h6-15,17H,5,16H2,1-4H3 USSIQXCVUWKGNF-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Diphenylmethanes (CHEMONTID:0000369) NA (NA) NA (NA) +0409_00076 C37H67NO13 18.52 CC[C@@H]1[C@@]([C@@H]([C@H](C(=O)[C@@H](C[C@@]([C@@H]([C@H]([C@@H]([C@H](C(=O)O1)C)O[C@H]2C[C@@]([C@H]([C@@H](O2)C)O)(C)OC)C)O[C@H]3[C@@H]([C@H](C[C@H](O3)C)N(C)C)O)(C)O)C)C)O)(C)O InChI=1S/C37H67NO13/c1-14-25-37(10,45)30(41)20(4)27(39)18(2)16-35(8,44)32(51-34-28(40)24(38(11)12)15-19(3)47-34)21(5)29(22(6)33(43)49-25)50-26-17-36(9,46-13)31(42)23(7)48-26/h18-26,28-32,34,40-42,44-45H,14-17H2,1-13H3/t18-,19-,20+,21+,22-,23+,24+,25-,26+,28-,29+,30-,31+,32-,34+,35-,36-,37-/m1/s1 ULGZDMOVFRHVEP-RWJQBGPGSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbohydrates and carbohydrate conjugates (CHEMONTID:0000011) Aminosaccharides (CHEMONTID:0003305) Aminoglycosides (CHEMONTID:0000282) +0409_00077 C19H24N2 18.62 CN(C)CCCN1C2=CC=CC=C2CCC3=CC=CC=C31 InChI=1S/C19H24N2/c1-20(2)14-7-15-21-18-10-5-3-8-16(18)12-13-17-9-4-6-11-19(17)21/h3-6,8-11H,7,12-15H2,1-2H3 BCGWQEUPMDMJNV-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Benzazepines (CHEMONTID:0000293) Dibenzazepines (CHEMONTID:0000320) NA (NA) NA (NA) +0409_00078 C18H19NOS 18.74 CNCC[C@@H](C1=CC=CS1)OC2=CC=CC3=CC=CC=C32 InChI=1S/C18H19NOS/c1-19-12-11-17(18-10-5-13-21-18)20-16-9-4-7-14-6-2-3-8-15(14)16/h2-10,13,17,19H,11-12H2,1H3/t17-/m0/s1 ZEUITGRIYCTCEM-KRWDZBQOSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Naphthalenes (CHEMONTID:0000023) NA (NA) NA (NA) NA (NA) +0409_00079 C15H12N2O2 18.83 C1C2=CC=CC=C2N(C3=CC=CC=C3C1=O)C(=O)N InChI=1S/C15H12N2O2/c16-15(19)17-12-7-3-1-5-10(12)9-14(18)11-6-2-4-8-13(11)17/h1-8H,9H2,(H2,16,19) CTRLABGOLIVAIY-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Benzazepines (CHEMONTID:0000293) Dibenzazepines (CHEMONTID:0000320) NA (NA) NA (NA) +0409_00080 C20H23N 18.92 CN(C)CCC=C1C2=CC=CC=C2CCC3=CC=CC=C31 InChI=1S/C20H23N/c1-21(2)15-7-12-20-18-10-5-3-8-16(18)13-14-17-9-4-6-11-19(17)20/h3-6,8-12H,7,13-15H2,1-2H3 KRMDCWKBEZIMAB-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Dibenzocycloheptenes (CHEMONTID:0000019) NA (NA) NA (NA) NA (NA) +0409_00081 C19H21N 19.06 CNCCC=C1C2=CC=CC=C2CCC3=CC=CC=C31 InChI=1S/C19H21N/c1-20-14-6-11-19-17-9-4-2-7-15(17)12-13-16-8-3-5-10-18(16)19/h2-5,7-11,20H,6,12-14H2,1H3 PHVGLTMQBUFIQQ-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Dibenzocycloheptenes (CHEMONTID:0000019) NA (NA) NA (NA) NA (NA) +0409_00082 C38H69NO13 19.62 CC[C@@H]1[C@@]([C@@H]([C@H](C(=O)[C@@H](C[C@@]([C@@H]([C@H]([C@@H]([C@H](C(=O)O1)C)O[C@H]2C[C@@]([C@H]([C@@H](O2)C)O)(C)OC)C)O[C@H]3[C@@H]([C@H](C[C@H](O3)C)N(C)C)O)(C)OC)C)C)O)(C)O InChI=1S/C38H69NO13/c1-15-26-38(10,45)31(42)21(4)28(40)19(2)17-37(9,47-14)33(52-35-29(41)25(39(11)12)16-20(3)48-35)22(5)30(23(6)34(44)50-26)51-27-18-36(8,46-13)32(43)24(7)49-27/h19-27,29-33,35,41-43,45H,15-18H2,1-14H3/t19-,20-,21+,22+,23-,24+,25+,26-,27+,29-,30+,31-,32+,33-,35+,36-,37-,38-/m1/s1 AGOYDEPGAOXOCK-KCBOHYOISA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbohydrates and carbohydrate conjugates (CHEMONTID:0000011) Aminosaccharides (CHEMONTID:0003305) Aminoglycosides (CHEMONTID:0000282) +0409_00083 C20H25NO2S2 19.65 CC1=C(SC=C1)C(=CCCN2CCC[C@H](C2)C(=O)O)C3=C(C=CS3)C InChI=1S/C20H25NO2S2/c1-14-7-11-24-18(14)17(19-15(2)8-12-25-19)6-4-10-21-9-3-5-16(13-21)20(22)23/h6-8,11-12,16H,3-5,9-10,13H2,1-2H3,(H,22,23)/t16-/m1/s1 PBJUNZJWGZTSKL-MRXNPFEDSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Piperidines (CHEMONTID:0000195) Piperidinecarboxylic acids and derivatives (CHEMONTID:0001974) Piperidinecarboxylic acids (CHEMONTID:0002411) NA (NA) +0409_00084 C13H11NO5 20.09 CCN1C=C(C(=O)C2=CC3=C(C=C21)OCO3)C(=O)O InChI=1S/C13H11NO5/c1-2-14-5-8(13(16)17)12(15)7-3-10-11(4-9(7)14)19-6-18-10/h3-5H,2,6H2,1H3,(H,16,17) KYGZCKSPAKDVKC-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Quinolines and derivatives (CHEMONTID:0001253) Quinoline carboxylic acids (CHEMONTID:0002552) NA (NA) NA (NA) +0409_00085 C15H12N2O 20.11 C1=CC=C2C(=C1)C=CC3=CC=CC=C3N2C(=O)N InChI=1S/C15H12N2O/c16-15(18)17-13-7-3-1-5-11(13)9-10-12-6-2-4-8-14(12)17/h1-10H,(H2,16,18) FFGPTBGBLSHEPO-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Benzazepines (CHEMONTID:0000293) Dibenzazepines (CHEMONTID:0000320) NA (NA) NA (NA) +0409_00086 C15H11N3O3 20.37 C1C(=O)NC2=C(C=C(C=C2)[N+](=O)[O-])C(=N1)C3=CC=CC=C3 InChI=1S/C15H11N3O3/c19-14-9-16-15(10-4-2-1-3-5-10)12-8-11(18(20)21)6-7-13(12)17-14/h1-8H,9H2,(H,17,19) KJONHKAYOJNZEC-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Benzodiazepines (CHEMONTID:0000295) 1,4-benzodiazepines (CHEMONTID:0004097) NA (NA) NA (NA) +0409_00087 C17H20N4S 20.39 CC1=CC2=C(S1)NC3=CC=CC=C3N=C2N4CCN(CC4)C InChI=1S/C17H20N4S/c1-12-11-13-16(21-9-7-20(2)8-10-21)18-14-5-3-4-6-15(14)19-17(13)22-12/h3-6,11,19H,7-10H2,1-2H3 KVWDHTXUZHCGIO-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Benzodiazepines (CHEMONTID:0000295) NA (NA) NA (NA) NA (NA) +0409_00088 C24H29N5O3 23.2 CCCCC(=O)N(CC1=CC=C(C=C1)C2=CC=CC=C2C3=NNN=N3)[C@@H](C(C)C)C(=O)O InChI=1S/C24H29N5O3/c1-4-5-10-21(30)29(22(16(2)3)24(31)32)15-17-11-13-18(14-12-17)19-8-6-7-9-20(19)23-25-27-28-26-23/h6-9,11-14,16,22H,4-5,10,15H2,1-3H3,(H,31,32)(H,25,26,27,28)/t22-/m0/s1 ACWBQPMHZXGDFX-QFIPXVFZSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0409_00089 C21H30O2 24.74 CC(=O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=CC(=O)CC[C@]34C)C InChI=1S/C21H30O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h12,16-19H,4-11H2,1-3H3/t16-,17+,18-,19-,20-,21+/m0/s1 RJKFOVLPORLFTN-LEKSSAKUSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Steroids and steroid derivatives (CHEMONTID:0000258) Pregnane steroids (CHEMONTID:0003569) Gluco/mineralocorticoids, progestogins and derivatives (CHEMONTID:0001468) NA (NA) +0409_00090 C25H38O5 26.99 CCC(C)(C)C(=O)O[C@H]1C[C@H](C=C2[C@H]1[C@H]([C@H](C=C2)C)CC[C@@H]3C[C@H](CC(=O)O3)O)C InChI=1S/C25H38O5/c1-6-25(4,5)24(28)30-21-12-15(2)11-17-8-7-16(3)20(23(17)21)10-9-19-13-18(26)14-22(27)29-19/h7-8,11,15-16,18-21,23,26H,6,9-10,12-14H2,1-5H3/t15-,16-,18+,19+,20-,21-,23-/m0/s1 RYMZZMVNJRMUDD-HGQWONQESA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Lactones (CHEMONTID:0000050) Delta valerolactones (CHEMONTID:0001244) NA (NA) NA (NA) +0409_00091 C16H19N3O5S 28.15 CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)NC(=O)[C@@H](C3=CC=C(C=C3)O)N)C(=O)O)C InChI=1S/C16H19N3O5S/c1-16(2)11(15(23)24)19-13(22)10(14(19)25-16)18-12(21)9(17)7-3-5-8(20)6-4-7/h3-6,9-11,14,20H,17H2,1-2H3,(H,18,21)(H,23,24)/t9-,10-,11+,14-/m1/s1 LSQZJLSUYDQPKJ-NJBDSQKTSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Lactams (CHEMONTID:0000160) Beta lactams (CHEMONTID:0000162) Penams (CHEMONTID:0000172) Penicillins (CHEMONTID:0000174) diff --git a/processed_data/0409/0409_validation_qspr_outliers.tsv b/processed_data/0409/0409_validation_qspr_outliers.tsv new file mode 100644 index 000000000..f2c980603 --- /dev/null +++ b/processed_data/0409/0409_validation_qspr_outliers.tsv @@ -0,0 +1,7 @@ +id error +0409_00001 6.2783828084742614 +0409_00032 5.612009507647063 +0409_00087 5.003358125323041 +0409_00089 6.139218538844517 +0409_00090 7.906228519363086 +0409_00091 13.604553679101116 diff --git a/processed_data/0410/0410_descriptors_canonical_success.tsv b/processed_data/0410/0410_descriptors_canonical_success.tsv new file mode 100644 index 000000000..3aed4fa5a --- /dev/null +++ b/processed_data/0410/0410_descriptors_canonical_success.tsv @@ -0,0 +1,69 @@ +id Wlambda1.unity Wlambda2.unity Wlambda3.unity Wnu1.unity Wnu2.unity Wgamma1.unity Wgamma2.unity Wgamma3.unity Weta1.unity Weta2.unity Weta3.unity WT.unity WA.unity WV.unity WK.unity WG.unity WD.unity BCUTw.1l BCUTw.1h BCUTc.1l BCUTc.1h BCUTp.1l BCUTp.1h Fsp3 XLogP MW LipinskiFailures nRotB MLogP nAtomP nAtomLC nB nBase nAtom nAromBond naAromAtom ALogP ALogp2 AMR nAcid nSmallRings nAromRings nRingBlocks nAromBlocks nRings3 nRings4 nRings5 nRings6 nRings7 nRings8 nRings9 tpsaEfficiency Zagreb WPATH WPOL WTPT.1 WTPT.2 WTPT.3 WTPT.4 WTPT.5 VAdjMat VABC TopoPSA topoShape geomShape PetitjeanNumber MDEC.11 MDEC.12 MDEC.13 MDEC.14 MDEC.22 MDEC.23 MDEC.24 MDEC.33 MDEC.34 MDEC.44 MDEO.11 MDEO.12 MDEO.22 MDEN.11 MDEN.12 MDEN.13 MDEN.22 MDEN.23 MDEN.33 khs.sLi khs.ssBe khs.ssssBe khs.ssBH khs.sssB khs.ssssB khs.sCH3 khs.dCH2 khs.ssCH2 khs.tCH khs.dsCH khs.aaCH khs.sssCH khs.ddC khs.tsC khs.dssC khs.aasC khs.aaaC khs.ssssC khs.sNH3 khs.sNH2 khs.ssNH2 khs.dNH khs.ssNH khs.aaNH khs.tN khs.sssNH khs.dsN khs.aaN khs.sssN khs.ddsN khs.aasN khs.ssssN khs.sOH khs.dO khs.ssO khs.aaO khs.sF khs.sSiH3 khs.ssSiH2 khs.sssSiH khs.ssssSi khs.sPH2 khs.ssPH khs.sssP khs.dsssP khs.sssssP khs.sSH khs.dS khs.ssS khs.aaS khs.dssS khs.ddssS khs.sCl khs.sGeH3 khs.ssGeH2 khs.sssGeH khs.ssssGe khs.sAsH2 khs.ssAsH khs.sssAs khs.sssdAs khs.sssssAs khs.sSeH khs.dSe khs.ssSe khs.aaSe khs.dssSe khs.ddssSe khs.sBr khs.sSnH3 khs.ssSnH2 khs.sssSnH khs.ssssSn khs.sI khs.sPbH3 khs.ssPbH2 khs.sssPbH khs.ssssPb Kier1 Kier2 Kier3 HybRatio fragC FMF ECCEN SP.0 SP.1 SP.2 SP.3 SP.4 SP.5 SP.6 SP.7 VP.0 VP.1 VP.2 VP.3 VP.4 VP.5 VP.6 VP.7 SPC.4 SPC.5 SPC.6 VPC.4 VPC.5 VPC.6 SC.3 SC.4 SC.5 SC.6 VC.3 VC.4 VC.5 VC.6 SCH.3 SCH.4 SCH.5 SCH.6 SCH.7 VCH.3 VCH.4 VCH.5 VCH.6 VCH.7 C1SP1 C2SP1 C1SP2 C2SP2 C3SP2 C1SP3 C2SP3 C3SP3 C4SP3 ATSp1 ATSp2 ATSp3 ATSp4 ATSp5 ATSm1 ATSm2 ATSm3 ATSm4 ATSm5 ATSc1 ATSc2 ATSc3 ATSc4 ATSc5 nHBDon nHBAcc PPSA.1 PPSA.2 PPSA.3 PNSA.1 PNSA.2 PNSA.3 DPSA.1 DPSA.2 DPSA.3 FPSA.1 FPSA.2 FPSA.3 FNSA.1 FNSA.2 FNSA.3 WPSA.1 WPSA.2 WPSA.3 WNSA.1 WNSA.2 WNSA.3 RPCG RNCG RPCS RNCS THSA TPSA RHSA RPSA bpol apol MOMI.X MOMI.Y MOMI.Z MOMI.XY MOMI.XZ MOMI.YZ MOMI.R LOBMAX LOBMIN GRAV.1 GRAV.2 GRAV.3 GRAVH.1 GRAVH.2 GRAVH.3 GRAV.4 GRAV.5 GRAV.6 +0410_00001 11.99365630338033 14.010183230656056 -0.3038925510382095 0.19793591300858004 5.370206561976005 7.91950918220899 0.5 -0.5390000000000001 129.16380791441568 0 2 1.3499999999999999 7 6 8 6 20 0 0 -0.7411000000000005 0.5492292100000008 35.2928 0 0 0 0 0 0 0 0 0 0 0 0 0.7086675109499069 36 96 8 16.32752740504802 1.8141697116720021 12.922711304437088 0 12.922711304437088 4 91.49 0.6666666666666666 0.4 0.4999999999999999 0 1.4142135623730951 0 0 0 0 0.4999999999999999 0 0 0 0 0 0.944940787421155 1.5000000000000004 0.944940787421155 0 0.4999999999999999 0 0 0 0 0 0 0 2 0 0 0 0 0 0 0 0 2 0 0 0 0 2 0 1 0 0 0 0 1 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 9 3.92 4.5 0.5 289.05 0 63 7.439157588755425 4.036581260209188 3.8508499305618726 1.9812607321322002 1.0157355747428491 0.5443310539518174 0 0 5.549127729379168 2.392597853439479 1.754702944038712 0.6586079420610542 0.22228474935575282 0.11547005383792514 0 0 1.412225138403351 1.052198841323242 1.3608276348795432 0.374071198499986 0.16416807993864618 0.18213672050459181 0.9772838841927123 0 0.23570226039551587 0 0.34814239699997196 0 0.05 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 373.74900637500014 372.3340880000002 419.6075815625 320.84875450000004 220.25963975000005 10.799901506382405 9.329455465443562 12.159881807658882 9.329455465443562 7.439921205105923 0.22561827333929724 -0.23219215572390892 0.22060451743696727 -0.1626640905138798 0.0865524944884309 3 5 14.005277000000001 19.874723 +0410_00002 11.996195902866834 15.99870830259834 -0.3749336970317352 0.10858133015391058 4.995056929596925 9.914134535974611 0.5714285714285714 1.809 253.33785788276933 0 7 2.56 9 10 18 1 41 0 0 0.36999999999999833 0.13689999999999877 77.2693 0 1 1 1 1 0 0 0 1 0 0 0 0.2121517875479588 82 612 25 35.182174406081515 1.9545652447823063 11.112399919389391 8.707142587928871 2.40525733146052 5.169925001442312 53.71000000000001 0.8 0.4444444444444444 0.8066583147966053 4.77280601141878 4.900136654153378 0 2.779864943328458 10.616470565204388 0 4.329638385866451 0 0 0 0 0.7663094323935531 0 0 0 0 0 0 0 0 0 0 0 0 4 0 3 0 0 2 1 0 0 0 4 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 16.055555555555557 8.226843100189036 4.8979591836734695 0.5714285714285714 1375.04 0.3333333333333333 238 13.543605595440512 8.61692216278033 7.1268708125007665 5.161794292874621 4.390400038926243 3.498522078250578 2.420243811874311 1.585572045190593 11.655466291709736 6.339370379681727 4.158223431195193 2.4883358370180777 1.8074776089844653 1.1943980431150718 0.7051584889050921 0.40154240832509824 2.062005453364449 3.3873270101395234 4.824106399992955 0.7508884711657973 1.0713071583836515 1.2451744588709834 1.0749149571305296 0 0.16666666666666666 0 0.5145410283081185 0 0.037945150105123296 0 0 0 0 0.05555555555555555 0.15713484026367722 0 0 0 0.020833333333333332 0.04024690942871118 0 0 0 5 1 5 2 0 0 1007.0623384524151 1121.740272658005 1474.306042253509 1558.6961726861575 1430.3014579364929 20.683387407899318 20.15873379597583 25.989099683421408 28.26529480864934 29.431476741829783 0.47207884166339725 -0.23195329910559603 -0.07001028402099177 0.08632581014877995 -0.044531924478833106 1 4 30.23176099999999 43.482239 +0410_00003 11.996170245230685 15.998710157451175 -0.40950371285749115 0.12445177934958339 5.45865140444697 12.981319105078857 0.5294117647058824 -0.15599999999999986 285.3383025578301 0 0 2.89 8 9 25 1 40 0 0 0.10269999999999956 0.010547289999999909 83.3057 0 5 1 1 1 0 0 1 4 0 0 0 0.18563039521184393 132 712 49 44.72865302322268 2.129935858248699 11.730927920171506 8.39372723551789 3.3372006846536064 5.643856189774724 52.93000000000001 1 0.5 0 1.8573538329747523 1.801548726969603 0.25 6.198694710190766 20.103994594649745 2.941713421083178 11.722659678613239 4.93099806741505 0 0.16666666666666669 0.6666666666666667 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 3 0 2 2 4 0 0 0 4 0 1 0 0 0 0 0 0 0 0 0 0 1 0 0 0 2 0 1 0 0 0 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WT.unity WA.unity WV.unity WK.unity WG.unity WD.unity BCUTw.1l BCUTw.1h BCUTc.1l BCUTc.1h BCUTp.1l BCUTp.1h Fsp3 XLogP MW LipinskiFailures nRotB MLogP nAtomP nAtomLC nB nBase nAtom nAromBond naAromAtom ALogP ALogp2 AMR nAcid nSmallRings nAromRings nRingBlocks nAromBlocks nRings3 nRings4 nRings5 nRings6 nRings7 nRings8 nRings9 tpsaEfficiency Zagreb WPATH WPOL WTPT.1 WTPT.2 WTPT.3 WTPT.4 WTPT.5 VAdjMat VABC TopoPSA topoShape geomShape PetitjeanNumber MDEC.11 MDEC.12 MDEC.13 MDEC.14 MDEC.22 MDEC.23 MDEC.24 MDEC.33 MDEC.34 MDEC.44 MDEO.11 MDEO.12 MDEO.22 MDEN.11 MDEN.12 MDEN.13 MDEN.22 MDEN.23 MDEN.33 khs.sLi khs.ssBe khs.ssssBe khs.ssBH khs.sssB khs.ssssB khs.sCH3 khs.dCH2 khs.ssCH2 khs.tCH khs.dsCH khs.aaCH khs.sssCH khs.ddC khs.tsC khs.dssC khs.aasC khs.aaaC khs.ssssC khs.sNH3 khs.sNH2 khs.ssNH2 khs.dNH khs.ssNH khs.aaNH khs.tN khs.sssNH khs.dsN khs.aaN khs.sssN khs.ddsN khs.aasN khs.ssssN khs.sOH khs.dO khs.ssO khs.aaO khs.sF khs.sSiH3 khs.ssSiH2 khs.sssSiH khs.ssssSi khs.sPH2 khs.ssPH khs.sssP khs.dsssP khs.sssssP khs.sSH khs.dS khs.ssS khs.aaS khs.dssS khs.ddssS khs.sCl khs.sGeH3 khs.ssGeH2 khs.sssGeH khs.ssssGe khs.sAsH2 khs.ssAsH khs.sssAs khs.sssdAs khs.sssssAs khs.sSeH khs.dSe khs.ssSe khs.aaSe khs.dssSe khs.ddssSe khs.sBr khs.sSnH3 khs.ssSnH2 khs.sssSnH khs.ssssSn khs.sI khs.sPbH3 khs.ssPbH2 khs.sssPbH khs.ssssPb Kier1 Kier2 Kier3 HybRatio fragC FMF ECCEN SP.0 SP.1 SP.2 SP.3 SP.4 SP.5 SP.6 SP.7 VP.0 VP.1 VP.2 VP.3 VP.4 VP.5 VP.6 VP.7 SPC.4 SPC.5 SPC.6 VPC.4 VPC.5 VPC.6 SC.3 SC.4 SC.5 SC.6 VC.3 VC.4 VC.5 VC.6 SCH.3 SCH.4 SCH.5 SCH.6 SCH.7 VCH.3 VCH.4 VCH.5 VCH.6 VCH.7 C1SP1 C2SP1 C1SP2 C2SP2 C3SP2 C1SP3 C2SP3 C3SP3 C4SP3 ATSp1 ATSp2 ATSp3 ATSp4 ATSp5 ATSm1 ATSm2 ATSm3 ATSm4 ATSm5 ATSc1 ATSc2 ATSc3 ATSc4 ATSc5 nHBDon nHBAcc PPSA.1 PPSA.2 PPSA.3 PNSA.1 PNSA.2 PNSA.3 DPSA.1 DPSA.2 DPSA.3 FPSA.1 FPSA.2 FPSA.3 FNSA.1 FNSA.2 FNSA.3 WPSA.1 WPSA.2 WPSA.3 WNSA.1 WNSA.2 WNSA.3 RPCG RNCG RPCS RNCS THSA TPSA RHSA RPSA bpol apol MOMI.X MOMI.Y MOMI.Z MOMI.XY MOMI.XZ MOMI.YZ 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20,144,259,290,341,388,418,481,541,599,670,675,713,756,840,934,948 +0410_00002 4,87,134,141,151,153,164,179,207,286,337,343,347,361,379,406,421,481,505,515,544,549,688,690,705,719,727,750,778,800,802,888,917,948,968,989,994,1001 +0410_00003 1,2,11,15,26,42,89,97,118,134,175,183,222,223,226,231,291,318,330,353,374,394,407,411,425,449,461,496,512,524,534,536,540,550,561,592,596,597,626,628,640,648,658,663,666,686,734,760,774,783,815,838,848,854,856,883,936,945,948,956,968,1014 +0410_00004 34,96,134,141,145,151,167,194,207,217,363,390,421,481,487,550,601,626,647,753,802,857,948,968 +0410_00005 20,26,37,48,77,84,89,94,101,128,134,141,153,180,207,233,245,270,295,297,303,327,338,350,406,422,444,481,485,492,499,508,516,524,550,575,581,589,611,620,626,640,647,648,676,677,727,733,767,773,817,843,853,876,917,922,947,948,968,975,1007 +0410_00006 45,51,52,53,101,134,153,178,181,206,207,227,235,260,265,270,278,280,281,292,347,360,365,390,392,430,516,535,549,550,612,626,649,667,728,779,786,790,800,802,812,820,943,948,968,1019 +0410_00007 20,45,51,53,134,153,181,206,207,227,235,260,265,270,278,281,288,292,341,347,390,392,429,440,446,481,508,516,522,550,589,626,649,702,727,728,779,790,800,802,812,820,874,943,948,968,1019 +0410_00008 20,69,101,102,103,114,134,138,144,153,158,207,249,263,270,353,360,363,372,373,384,404,453,461,465,476,497,508,514,516,552,570,581,593,629,657,662,670,685,706,713,746,748,809,837,847,850,881,915,948,968,983,984,989,998,1012 +0410_00009 12,20,53,69,134,153,166,220,223,249,259,265,270,279,317,360,363,384,405,420,422,423,475,479,486,516,555,565,575,593,623,636,661,662,710,746,787,800,813,821,835,869,909,912,915,937,948,968 +0410_00010 34,91,96,134,145,167,195,207,240,390,421,424,479,487,516,550,575,601,626,647,802,855,857,948,968,994,998 +0410_00011 15,20,37,40,57,77,79,89,94,96,101,122,134,139,141,145,159,167,174,180,194,207,220,245,276,297,303,352,421,422,444,456,481,485,487,492,508,516,524,530,541,550,581,601,603,611,626,647,677,711,727,773,794,848,873,917,948,949,968,992,1003,1011 +0410_00012 15,20,37,40,57,77,79,89,94,101,122,134,139,141,159,174,180,194,207,220,245,270,297,303,350,352,422,444,456,481,485,492,508,516,524,530,541,550,581,603,611,620,626,640,647,676,677,711,727,733,773,848,873,917,922,947,948,949,968,975,992,1003,1011 +0410_00013 1,2,4,11,15,26,42,89,97,118,134,175,182,183,201,222,223,244,286,318,330,347,353,407,425,444,449,461,496,512,524,534,536,540,549,550,561,596,597,626,628,658,663,666,686,705,709,734,760,778,783,815,838,848,854,856,883,936,945,948,956,968,989,1014,1016 +0410_00014 1,4,11,15,23,26,37,42,89,134,169,175,182,186,201,222,224,245,249,260,283,286,302,318,347,353,365,391,392,398,414,435,461,496,508,512,524,534,540,549,550,586,590,626,656,666,686,705,709,729,746,778,823,825,855,866,896,919,930,941,948,953,954,968,989,1016,1020,1021,1022 +0410_00015 1,11,15,20,26,42,84,89,97,118,134,165,170,175,183,222,223,226,231,268,275,291,313,318,330,347,353,374,407,411,425,449,461,496,508,510,512,524,534,540,550,561,592,596,597,626,640,648,658,663,666,686,692,727,734,762,774,778,783,798,838,848,883,886,945,948,968,970,982,994,1014 +0410_00016 15,63,66,96,101,111,134,140,141,144,146,148,175,178,190,220,283,298,312,350,394,405,414,425,479,487,496,503,506,513,524,529,536,550,596,615,662,686,691,773,776,786,797,845,849,872,892,893,931,934,943,948,968,970,978,984,1016,1019,1022 +0410_00017 62,87,96,134,141,145,153,207,230,270,363,421,481,487,550,558,588,676,802,917,948,968,989 +0410_00018 5,62,96,134,145,153,189,207,230,270,279,363,421,487,516,550,558,588,594,802,806,892,948,968,989,994,998 +0410_00019 4,44,104,134,153,161,164,234,254,270,328,347,368,393,405,415,437,481,503,515,541,549,551,580,613,652,675,678,705,706,713,719,733,744,778,803,819,887,944,948,961,968,987,1000 +0410_00020 15,24,87,91,96,134,141,153,185,207,270,278,281,290,422,445,461,481,496,515,550,642,768,797,802,873,910,917,927,948,968,973,989,1012 +0410_00021 5,15,24,91,134,153,185,189,207,270,278,279,281,286,290,363,400,422,445,461,515,516,550,642,768,797,802,806,873,910,948,968,973,989,994,998,1012 +0410_00022 20,82,134,138,153,202,265,286,341,346,347,395,405,417,453,472,481,504,508,524,543,544,554,578,585,627,657,686,710,711,725,727,788,798,948,958,966,968,982,988,989 +0410_00023 20,134,136,278,317,451,464,508,516,530,550,620,626,640,659,676,681,727,733,762,777,785,947,948,960,968 +0410_00024 23,67,82,114,134,138,153,205,220,326,395,405,416,417,447,453,481,508,524,554,578,626,657,658,666,710,741,835,878,948,968,973,989 +0410_00025 20,22,38,134,153,182,189,220,278,288,314,319,366,367,386,419,480,487,502,508,516,550,596,649,652,670,727,772,781,852,862,897,911,948,968,987,994 +0410_00026 15,24,58,91,134,149,153,185,207,251,270,278,279,281,290,304,363,400,411,422,445,455,461,515,516,550,642,768,797,802,873,910,948,954,968,973,989,994,1012,1019 +0410_00027 1,15,37,39,65,66,84,88,89,96,101,111,133,134,155,175,230,234,249,309,320,338,347,393,396,405,414,438,453,459,467,487,498,515,517,524,550,560,573,580,597,626,640,644,676,680,686,742,743,749,816,830,864,866,908,933,934,948,968 +0410_00028 13,15,20,134,153,160,175,207,237,245,254,332,341,363,481,508,524,601,727,754,799,808,844,883,892,893,948,994,1022 +0410_00029 15,20,89,96,107,125,134,145,153,196,233,294,331,356,388,391,413,421,422,443,487,508,534,550,628,661,662,670,715,727,737,772,773,879,883,928,948,968,994,1009 +0410_00030 1,11,15,20,26,42,84,89,97,118,134,165,170,175,182,183,201,222,223,268,275,286,309,313,318,330,347,353,407,425,449,461,476,496,508,510,512,520,524,534,539,540,550,561,596,597,642,658,663,666,686,689,705,709,727,734,762,778,783,798,838,848,883,886,945,948,968,970,975,982,994,1014 +0410_00031 15,26,57,68,89,109,130,134,144,153,175,196,209,220,222,237,260,269,336,347,416,421,423,473,487,505,515,520,540,542,549,550,587,626,653,654,670,687,725,747,772,778,781,834,847,855,889,905,921,929,948,968,1010 +0410_00032 15,20,62,89,95,96,114,118,120,134,145,151,212,266,272,298,300,310,344,347,351,352,394,401,421,445,449,482,487,508,524,530,549,550,596,614,641,644,686,688,727,748,762,772,788,833,844,848,897,898,948,964,968,979,1004 +0410_00033 3,15,20,26,48,70,72,89,134,144,171,194,197,228,238,245,283,294,303,326,331,334,341,350,353,357,376,412,418,432,452,473,478,481,485,487,489,492,499,508,517,527,550,552,573,583,601,612,626,640,670,683,696,700,715,727,739,773,781,799,843,847,855,880,906,918,943,945,948,956,964,968 +0410_00034 5,23,67,133,134,146,149,162,172,201,219,220,236,295,332,354,387,389,405,461,481,508,514,516,532,550,577,617,681,716,717,770,772,809,861,862,887,948,968,980 +0410_00035 1,15,37,65,66,84,88,89,96,101,111,133,134,147,175,230,234,309,320,338,396,405,414,438,469,487,498,513,517,518,524,550,560,573,580,585,603,605,654,670,686,725,742,743,749,816,830,864,866,877,908,933,934,948,968,977 +0410_00036 3,20,26,40,70,72,89,117,122,134,144,167,194,197,225,228,241,245,283,316,326,333,339,341,353,363,370,376,402,406,418,432,452,473,481,487,489,499,508,517,526,530,550,552,573,583,601,612,626,640,670,683,696,700,715,719,727,739,763,773,781,799,814,847,855,906,936,937,943,948,956,968,979,987 +0410_00037 15,20,85,86,89,105,110,111,117,134,136,150,153,191,212,236,240,272,288,323,374,407,479,487,508,520,524,540,545,550,597,602,621,624,635,654,662,666,670,683,686,695,707,714,727,762,767,778,781,785,786,797,852,863,887,896,919,940,948,968,978,991,994,1010,1018 +0410_00038 1,67,134,177,205,245,262,266,311,316,319,377,404,405,422,461,508,524,576,585,603,686,738,803,808,916,944,948,968,969,982,995 +0410_00039 15,20,62,85,89,94,95,96,114,118,120,134,145,151,212,236,266,272,298,347,394,421,445,449,482,487,508,524,530,550,596,614,626,641,661,677,686,727,729,762,772,788,833,844,848,897,898,946,948,964,968,979,1004 +0410_00040 15,26,105,134,144,153,162,176,207,218,222,237,250,259,260,309,347,350,417,505,519,549,550,626,647,666,670,682,687,724,731,757,778,783,788,812,847,855,905,925,929,948,968,980 +0410_00041 9,15,20,62,67,79,89,96,119,125,134,137,145,153,175,178,196,270,294,388,391,413,421,422,443,487,508,524,550,588,597,628,661,670,694,715,727,737,772,773,786,792,838,851,879,883,909,917,928,940,948,968,994,1009 +0410_00042 45,47,57,96,134,145,153,297,347,396,411,421,468,487,489,505,508,529,550,577,615,635,644,763,788,830,915,948,954,968,994 +0410_00043 15,51,53,63,67,80,96,117,134,153,155,181,206,207,227,229,235,265,292,346,347,390,392,408,487,516,550,577,580,616,626,649,657,705,725,739,764,779,781,790,800,802,813,897,928,935,947,948,968,1019 +0410_00044 1,15,64,69,92,95,96,134,136,144,150,153,160,206,215,255,261,272,309,382,439,461,487,498,542,550,554,555,569,600,654,655,670,714,726,742,763,813,842,844,847,850,851,902,948,968,984,997,1003,1012 +0410_00045 1,11,15,23,26,29,42,44,48,71,89,134,141,144,152,153,160,175,185,207,222,224,226,231,234,245,269,283,291,296,322,335,340,347,353,367,373,374,375,391,398,405,423,430,451,461,512,521,524,526,534,540,545,549,550,580,590,592,626,640,642,654,668,672,673,729,730,757,765,772,774,808,819,870,911,948,968,976,977,992 +0410_00046 15,26,41,96,134,138,145,153,226,245,273,275,353,419,420,421,487,508,509,534,540,550,559,647,662,730,731,813,833,884,889,948,954,968,994 +0410_00047 3,8,15,20,24,26,50,58,69,89,100,115,119,122,134,141,146,153,161,169,188,190,213,222,227,245,253,260,269,280,290,302,306,317,325,347,363,389,396,447,454,460,471,486,499,508,509,522,614,615,621,626,640,652,657,670,691,727,748,762,772,783,816,819,844,850,851,852,872,883,907,915,916,936,946,948,970,973,987,994,1009,1022 +0410_00048 1,15,67,96,103,134,144,153,219,254,262,309,310,354,482,487,498,507,513,524,550,612,655,658,670,734,748,778,797,844,847,923,928,948,962,968,969,1006,1022 +0410_00049 3,9,15,24,26,31,35,47,55,56,71,80,89,114,120,123,128,134,144,153,155,156,167,186,197,201,207,215,220,225,241,244,245,254,260,262,265,278,309,315,320,325,331,333,339,341,346,347,348,350,358,361,385,421,424,435,447,452,461,467,499,504,506,508,512,514,531,534,540,547,549,555,556,578,591,607,608,626,631,649,651,656,658,661,670,678,688,696,700,719,724,727,728,746,753,767,768,780,791,794,797,818,819,821,836,849,850,855,866,869,883,890,894,896,911,931,936,948,949,951,957,964,968,974,994,1015 +0410_00050 20,96,134,144,145,150,153,154,207,214,216,238,275,294,339,421,445,487,508,550,570,635,670,674,678,723,727,784,802,823,839,840,910,911,938,948,968,994,998 +0410_00051 1,15,20,40,52,57,72,77,79,85,89,91,93,94,114,125,134,137,139,153,159,174,183,186,194,220,224,245,268,274,308,319,345,347,366,386,390,405,420,422,425,437,440,456,492,493,507,508,516,524,560,581,593,598,610,619,626,632,639,642,670,677,711,727,748,773,824,828,848,915,948,949,964,968,994,996,1003 +0410_00052 1,15,35,64,96,134,144,153,160,200,206,215,218,251,272,309,487,498,507,542,550,554,654,655,662,670,714,742,763,835,842,844,847,850,902,948,968,1003,1022 +0410_00053 1,15,35,64,79,96,100,134,153,200,206,215,218,251,272,309,324,360,487,498,507,516,550,578,654,662,714,742,771,802,812,835,842,850,902,948,968,998,1003,1022 +0410_00054 15,20,24,64,94,134,153,158,245,270,290,322,340,441,445,456,461,508,515,524,529,554,587,611,626,642,648,654,674,689,690,708,727,760,783,827,863,887,910,931,938,946,948,968,973,977,994,1006,1012 +0410_00055 15,26,32,35,61,85,89,99,146,153,184,188,212,222,234,236,242,248,251,263,284,331,347,367,399,404,421,433,461,476,481,487,499,506,508,538,672,702,711,774,789,791,829,848,874,919,948,957,959,984,988,1001,1009 +0410_00056 14,34,48,63,116,129,134,153,186,220,260,267,286,299,330,339,347,350,356,367,393,405,421,437,451,458,464,505,506,508,515,542,549,550,560,580,585,596,615,650,662,664,669,681,710,724,744,778,787,797,805,812,819,848,889,924,928,929,939,947,948,968 +0410_00057 15,26,35,71,89,111,134,143,144,153,171,189,196,204,206,217,233,244,245,256,260,265,282,286,341,347,350,352,423,424,425,435,461,467,485,488,497,499,508,521,523,524,526,534,538,545,549,557,580,594,618,626,643,651,656,658,666,670,686,689,696,704,711,713,717,719,726,744,763,771,780,799,812,819,832,853,855,859,863,869,878,883,885,894,895,903,906,916,936,937,938,947,948,964,970,974,981,987,993,994,1005,1015 +0410_00058 10,15,26,35,47,71,89,134,143,144,153,167,171,189,196,244,245,256,260,265,282,286,320,340,341,347,352,353,425,435,453,461,467,488,496,499,501,508,523,524,526,534,538,545,549,580,594,603,618,621,626,651,656,658,670,672,689,696,704,707,711,713,717,719,744,763,771,775,780,812,819,853,855,859,863,869,883,885,894,895,903,906,936,937,938,947,948,961,964,970,974,981,987,990,992,994,1015 +0410_00059 5,15,20,21,25,26,89,117,120,134,148,153,161,165,177,214,222,245,255,285,288,302,308,315,326,351,357,358,399,406,408,490,492,499,500,508,513,566,572,574,579,585,603,614,626,635,647,656,727,735,742,763,772,855,863,898,926,936,948,968,973,981,988,1014,1022 +0410_00060 20,83,96,134,205,223,254,268,274,281,334,341,452,465,481,487,508,524,550,554,566,570,612,625,727,833,865,906,968,972,1006 +0410_00061 15,88,96,134,138,145,157,199,201,203,239,242,245,249,277,298,305,335,343,368,376,405,410,417,421,437,453,487,495,506,508,515,522,530,550,559,563,637,638,654,657,662,669,709,710,741,779,792,797,864,867,968,987,989 +0410_00062 5,15,19,20,21,25,26,89,107,117,134,148,153,165,214,222,245,255,267,269,285,288,308,311,315,326,343,351,357,361,399,401,408,450,490,492,499,503,508,513,517,558,566,580,603,614,626,647,656,727,742,744,772,819,836,840,855,898,900,926,936,948,968,996,1014,1022 +0410_00063 5,15,20,26,34,47,89,119,134,144,153,165,206,222,245,260,285,288,290,302,326,361,368,395,408,430,443,450,452,477,490,492,496,499,502,503,508,513,516,517,519,566,574,614,626,647,656,727,741,744,768,772,819,830,836,840,855,898,900,916,920,926,934,936,938,948,964,968,995,1014 +0410_00064 20,22,94,96,107,134,145,153,167,207,263,298,365,369,378,390,421,434,487,508,515,516,517,550,555,626,647,649,727,777,781,802,848,897,898,903,948,962,968,1006,1011 +0410_00065 20,62,69,72,78,91,94,96,103,107,114,134,144,153,160,168,207,218,241,242,243,270,272,281,322,326,330,335,336,405,413,434,461,467,470,487,508,524,530,540,543,548,550,603,626,630,652,654,659,662,670,672,714,727,728,746,759,778,794,802,826,830,885,936,948,963,968,994,1016 +0410_00066 1,7,15,20,21,25,26,49,60,88,89,99,117,134,148,214,222,236,245,255,282,285,288,308,314,315,338,342,351,357,399,423,492,499,508,513,547,566,603,615,618,633,698,727,742,744,762,772,782,816,843,857,877,898,948,949,968,1022 +0410_00067 6,15,20,24,26,42,45,54,55,62,63,67,68,70,80,85,89,94,101,104,134,153,156,199,220,244,272,280,283,307,322,345,353,365,401,410,456,461,468,492,499,508,515,524,568,573,626,640,680,719,727,767,772,778,786,789,826,865,872,896,932,941,948,963,968,994,1013,1022 +0410_00068 3,13,15,18,20,24,32,53,58,75,83,89,90,120,134,144,153,176,180,215,216,223,226,245,246,252,260,270,287,297,298,305,317,318,324,347,376,452,453,461,464,508,511,534,540,585,603,626,637,711,727,762,767,797,814,818,843,857,869,883,899,923,936,948,956,957,964,968,977,979,990,994,1008 diff --git a/processed_data/0410/0410_fingerprints_ecfp6_isomeric_success.tsv b/processed_data/0410/0410_fingerprints_ecfp6_isomeric_success.tsv new file mode 100644 index 000000000..8ef6e74ab --- /dev/null +++ b/processed_data/0410/0410_fingerprints_ecfp6_isomeric_success.tsv @@ -0,0 +1,69 @@ +id bits.on +0410_00001 20,144,259,290,341,388,418,481,541,599,670,675,713,756,840,934,948 +0410_00002 4,87,134,141,151,153,164,179,207,286,337,343,347,361,379,406,421,481,505,515,544,549,688,690,705,719,727,750,778,800,802,888,917,948,968,989,994,1001 +0410_00003 1,11,15,26,41,42,50,54,89,109,134,159,173,175,222,226,231,253,276,285,291,318,331,332,353,374,401,437,444,461,473,478,496,512,524,534,537,540,550,557,561,592,626,631,640,666,686,713,717,739,764,774,838,891,893,905,936,948,968,970,994,1014 +0410_00004 37,53,82,89,96,134,141,145,167,207,224,390,421,429,481,487,550,601,626,647,802,935,948,956,968 +0410_00005 15,20,24,26,45,59,84,89,94,108,116,117,128,134,141,192,207,245,270,311,350,351,364,371,396,409,481,492,499,508,516,524,544,547,550,593,603,614,618,620,624,626,636,640,647,676,677,727,733,766,773,792,833,851,864,904,917,947,948,968,1007 +0410_00006 45,51,52,53,101,134,153,178,181,206,207,227,235,260,265,270,278,280,281,292,347,360,365,390,392,430,516,535,549,550,612,626,649,667,728,779,786,790,800,802,812,820,943,948,968,1019 +0410_00007 20,45,51,53,134,153,181,206,207,227,235,260,265,270,278,281,288,292,341,347,390,392,429,440,446,481,508,516,522,550,589,626,649,702,727,728,779,790,800,802,812,820,874,943,948,968,1019 +0410_00008 20,69,101,102,103,114,134,138,144,153,158,207,249,263,270,353,360,363,372,373,384,404,453,461,465,476,497,508,514,516,552,570,581,593,629,657,662,670,685,706,713,746,748,809,837,847,850,881,915,948,968,983,984,989,998,1012 +0410_00009 12,20,53,69,134,153,166,220,223,249,259,265,270,279,317,360,363,384,405,420,422,423,475,479,486,516,555,565,575,593,623,636,661,662,710,746,787,800,813,821,835,869,909,912,915,937,948,968 +0410_00010 13,96,134,145,167,207,257,274,390,421,487,514,516,550,601,617,626,631,647,725,802,891,948,958,968,994,998,1002 +0410_00011 15,20,24,40,63,79,89,94,96,108,116,117,122,134,141,145,167,174,194,207,220,245,252,273,357,421,451,456,481,487,492,508,513,516,524,544,550,601,603,614,618,626,639,647,677,679,711,727,735,773,792,803,825,833,864,917,948,968,992,1003 +0410_00012 15,20,24,40,45,63,79,89,94,108,116,117,122,134,141,174,194,207,220,245,252,270,273,350,357,409,451,456,481,492,508,513,516,524,544,550,603,614,618,620,626,639,640,647,676,677,711,727,733,735,773,792,803,825,833,864,917,947,948,968,992,1003 +0410_00013 1,4,11,15,26,41,42,50,54,89,109,134,159,173,175,182,201,222,253,276,285,286,318,331,347,353,374,378,419,437,444,446,461,473,478,496,512,524,534,537,540,549,550,557,561,626,631,666,686,705,709,713,717,739,764,778,838,891,893,905,936,948,968,989,994,1014,1016 +0410_00014 1,4,11,15,26,42,89,134,140,175,182,191,201,222,245,260,267,269,286,302,347,353,373,394,398,423,452,461,485,496,508,512,524,534,540,549,550,555,565,595,626,666,681,686,705,709,724,727,768,778,806,830,838,843,853,855,898,906,940,943,948,951,954,968,989,1016,1022 +0410_00015 1,11,15,20,26,41,42,50,54,89,132,134,159,175,222,226,231,275,276,285,291,317,318,331,332,347,353,374,437,444,461,473,478,494,496,507,508,512,516,524,534,540,550,561,592,626,631,640,664,666,686,695,713,727,739,761,762,774,834,838,850,886,891,905,948,968,970,976,982,994,1014 +0410_00016 15,63,66,96,101,111,134,140,141,144,146,148,175,178,190,220,283,298,312,350,394,405,414,425,479,487,496,503,506,513,524,529,536,550,596,615,662,686,691,773,776,786,797,845,849,872,892,893,931,934,943,948,968,970,978,984,1016,1019,1022 +0410_00017 62,87,96,134,141,145,153,207,230,270,363,421,481,487,550,558,588,676,802,917,948,968,989 +0410_00018 62,96,134,145,153,207,230,270,421,472,487,516,550,558,585,588,592,594,635,802,948,953,968,989,994,998,1020 +0410_00019 4,44,104,134,153,161,164,234,254,270,328,347,368,393,405,415,437,481,503,515,541,549,551,580,613,652,675,678,705,706,713,719,733,744,778,803,819,887,944,948,961,968,987,1000 +0410_00020 15,24,87,91,96,134,141,153,185,207,270,278,281,290,422,445,461,481,496,515,550,642,768,797,802,873,910,917,927,948,968,973,989,1012 +0410_00021 5,15,24,91,134,153,185,189,207,270,278,279,281,286,290,363,400,422,445,461,515,516,550,642,768,797,802,806,873,910,948,968,973,989,994,998,1012 +0410_00022 20,82,134,138,153,202,265,286,341,346,347,395,405,417,453,472,481,504,508,524,543,544,554,578,585,627,657,686,710,711,725,727,788,798,948,958,966,968,982,988,989 +0410_00023 20,134,136,278,317,451,464,508,516,530,550,620,626,640,659,676,681,727,733,762,777,785,947,948,960,968 +0410_00024 23,67,82,114,134,138,153,205,220,326,395,405,416,417,447,453,481,508,524,554,578,626,657,658,666,710,741,835,878,948,968,973,989 +0410_00025 20,22,38,134,153,182,189,220,278,288,314,319,366,367,386,419,480,487,502,508,516,550,596,649,652,670,727,772,781,852,862,897,911,948,968,987,994 +0410_00026 15,24,58,91,134,149,153,185,207,251,270,278,279,281,290,304,363,400,411,422,445,455,461,515,516,550,642,768,797,802,873,910,948,954,968,973,989,994,1012,1019 +0410_00027 1,15,37,39,65,66,84,88,89,96,101,111,133,134,155,175,230,234,249,309,320,338,347,393,396,405,414,438,453,459,467,487,498,515,517,524,550,560,573,580,597,626,640,644,676,680,686,742,743,749,816,830,864,866,908,933,934,948,968 +0410_00028 15,20,126,134,153,175,207,237,245,254,325,332,341,352,363,481,508,524,601,643,710,727,808,844,880,892,893,948,994,1022 +0410_00029 15,20,89,96,107,125,134,145,153,196,233,294,331,356,388,391,413,421,422,443,487,508,534,550,628,661,662,670,715,727,737,772,773,879,883,928,948,968,994,1009 +0410_00030 1,11,15,20,26,41,42,50,54,89,132,134,159,175,182,201,222,275,276,285,286,309,317,318,320,331,347,353,378,437,444,461,473,476,478,496,507,508,512,516,520,524,534,539,540,550,561,631,641,664,666,686,689,695,705,709,713,727,739,761,762,834,838,850,886,891,905,948,968,976,982,994,1014 +0410_00031 15,26,89,109,130,134,144,147,153,209,222,237,260,288,332,347,355,361,421,472,473,487,505,515,540,542,549,550,554,556,588,626,670,687,709,733,747,761,772,778,781,802,808,847,855,856,889,905,948,967,968,1010 +0410_00032 15,20,89,95,96,99,118,134,145,151,212,266,272,298,300,307,310,345,347,352,355,359,394,401,421,430,445,466,478,487,508,524,549,550,551,580,651,686,692,709,714,727,746,762,772,828,849,886,897,898,933,948,964,968,1021 +0410_00033 15,20,26,72,82,85,89,93,123,134,139,144,152,197,217,228,245,269,271,277,283,326,341,353,376,418,432,452,473,476,481,487,499,508,510,525,550,552,573,584,601,626,640,670,683,687,696,700,702,710,715,727,739,743,749,773,781,799,824,847,855,905,909,924,942,943,945,946,948,964,968 +0410_00034 5,23,67,133,134,146,149,162,172,201,219,220,236,295,332,354,387,389,405,461,481,508,514,516,532,550,577,617,681,716,717,770,772,809,861,862,887,948,968,980 +0410_00035 1,15,37,65,66,84,88,89,96,101,111,133,134,147,175,230,234,309,320,338,396,405,414,438,469,487,498,513,517,518,524,550,560,573,580,585,603,605,654,670,686,725,742,743,749,816,830,864,866,877,908,933,934,948,968,977 +0410_00036 20,25,26,72,84,89,116,123,134,144,147,163,197,228,245,265,277,283,326,341,353,363,376,417,418,423,432,452,466,473,476,481,487,499,508,510,517,550,552,573,584,601,626,640,669,670,683,696,698,700,702,715,719,727,729,739,773,781,799,831,833,847,855,905,908,920,936,943,945,946,948,968,1006 +0410_00037 15,20,51,85,89,105,110,111,126,134,143,145,153,207,212,272,323,373,442,443,474,479,487,508,524,529,540,545,550,597,635,654,662,666,670,683,686,707,710,714,727,744,746,747,762,767,778,781,786,797,829,840,852,863,887,896,933,940,948,968,974,975,991,994,1010,1018 +0410_00038 1,67,134,177,205,245,262,266,311,316,319,377,404,405,422,461,508,524,576,585,603,686,738,803,808,916,944,948,968,969,982,995 +0410_00039 15,20,89,94,95,96,99,118,134,145,151,185,212,266,272,298,307,345,347,355,359,394,421,445,460,466,478,487,508,524,550,551,580,626,653,677,686,692,709,714,727,729,762,772,849,877,886,897,898,933,948,964,968 +0410_00040 15,26,105,134,144,153,162,176,207,218,222,237,250,259,260,309,347,350,417,505,519,549,550,626,647,666,670,682,687,724,731,757,778,783,788,812,847,855,905,925,929,948,968,980 +0410_00041 9,15,20,62,67,79,89,96,119,125,134,137,145,153,175,178,196,270,294,388,391,413,421,422,443,487,508,524,550,588,597,628,661,670,694,715,727,737,772,773,786,792,838,851,879,883,909,917,928,940,948,968,994,1009 +0410_00042 45,47,57,96,134,145,153,297,347,396,411,421,468,487,489,505,508,529,550,577,615,635,644,763,788,830,915,948,954,968,994 +0410_00043 15,51,53,63,67,80,96,117,134,153,155,181,206,207,227,229,235,265,292,346,347,390,392,408,487,516,550,577,580,616,626,649,657,705,725,739,764,779,781,790,800,802,813,897,928,935,947,948,968,1019 +0410_00044 1,15,64,69,92,95,96,134,136,144,150,153,160,206,215,255,261,272,309,382,439,461,487,498,542,550,554,555,569,600,654,655,670,714,726,742,763,813,842,844,847,850,851,902,948,968,984,997,1003,1012 +0410_00045 1,11,15,26,42,44,58,82,89,113,116,132,134,139,141,144,152,153,160,175,176,185,186,196,209,218,222,226,231,269,291,334,340,347,352,353,366,373,374,394,398,405,430,436,439,461,476,488,511,512,524,526,530,534,540,545,546,549,550,555,560,592,595,626,640,642,644,650,668,672,673,685,765,772,774,789,798,819,847,948,951,968,977 +0410_00046 15,26,41,96,134,138,145,153,226,245,273,275,353,419,420,421,487,508,509,534,540,550,559,647,662,730,731,813,833,884,889,948,954,968,994 +0410_00047 3,15,20,24,26,58,69,71,89,115,119,122,134,141,153,161,180,188,190,196,222,227,235,245,253,260,274,290,302,347,363,389,423,454,460,466,478,499,508,532,557,570,590,626,640,652,657,670,675,693,722,727,762,766,772,785,819,844,850,852,866,870,872,888,899,907,915,931,936,946,948,964,982,987,994,1008,1009,1017,1022 +0410_00048 1,15,67,96,103,134,144,153,219,254,262,309,310,354,482,487,498,507,513,524,550,612,655,658,670,734,748,778,797,844,847,923,928,948,962,968,969,1006,1022 +0410_00049 3,15,24,25,26,32,34,39,78,83,87,89,105,128,134,136,144,153,157,167,173,174,184,185,192,200,220,244,245,254,260,278,302,309,315,320,325,335,336,347,355,382,385,388,391,396,442,443,448,449,452,461,463,467,468,471,493,499,501,508,518,534,540,549,553,555,557,566,576,590,591,626,649,670,677,689,696,700,703,704,709,711,718,719,761,762,767,768,780,797,806,819,825,850,855,858,866,869,870,873,875,878,881,890,891,910,911,930,933,936,948,952,953,955,960,962,964,966,968,974,986,994,1007,1021 +0410_00050 20,96,134,144,145,150,153,154,207,214,216,238,275,294,339,421,445,487,508,550,570,635,670,674,678,723,727,784,802,823,839,840,910,911,938,948,968,994,998 +0410_00051 1,15,20,24,40,52,72,79,85,89,93,94,125,134,153,174,183,186,194,220,224,245,252,268,274,308,319,345,347,357,366,373,386,390,405,420,425,429,437,440,451,456,492,493,507,508,513,516,524,560,593,598,603,610,619,626,632,639,670,677,727,752,771,773,781,824,828,833,882,915,948,964,968,985,1002,1003 +0410_00052 1,15,35,64,96,134,144,153,160,200,206,215,218,251,272,309,487,498,507,542,550,554,654,655,662,670,714,742,763,835,842,844,847,850,902,948,968,1003,1022 +0410_00053 1,15,35,64,79,96,100,134,153,200,206,215,218,251,272,309,324,360,487,498,507,516,550,578,654,662,714,742,771,802,812,835,842,850,902,948,968,998,1003,1022 +0410_00054 15,20,24,64,94,134,153,158,245,270,290,322,340,441,445,456,461,508,515,524,529,554,587,611,626,642,648,654,674,689,690,708,727,760,783,827,863,887,910,931,938,946,948,968,973,977,994,1006,1012 +0410_00055 15,26,35,58,61,83,85,89,146,153,155,184,188,201,212,236,259,263,284,337,347,348,367,398,399,404,423,444,461,476,481,499,508,562,614,637,649,676,688,711,730,747,773,774,789,818,829,873,874,948,954,959,984,1009 +0410_00056 14,34,48,63,116,129,134,153,186,220,260,267,286,299,330,339,347,350,356,367,393,405,421,437,451,458,464,505,506,508,515,542,549,550,560,580,585,596,615,650,662,664,669,681,710,724,744,778,787,797,805,812,819,848,889,924,928,929,939,947,948,968 +0410_00057 15,24,26,40,50,77,89,92,103,109,111,113,118,134,144,153,155,165,173,174,180,199,200,211,223,225,237,244,245,249,260,263,282,303,327,347,355,362,367,373,380,391,393,404,406,408,422,424,425,433,461,467,468,473,488,493,499,508,524,534,545,548,549,554,557,579,590,597,606,612,626,666,670,686,696,704,719,723,726,734,780,819,832,851,854,855,869,888,906,919,936,948,962,963,964,974,983,984,985,994,1012 +0410_00058 15,17,19,24,26,82,89,92,103,118,134,144,153,155,165,173,174,180,200,211,223,225,237,244,245,251,260,290,303,327,347,380,391,393,404,406,411,422,425,433,444,461,467,468,473,474,488,493,499,508,534,545,548,549,554,557,579,590,597,612,620,625,626,670,696,704,707,719,723,726,734,780,819,837,839,851,854,855,856,869,906,919,930,936,948,958,962,963,964,974,983,984,985,994,1021 +0410_00059 15,20,21,25,26,36,61,72,85,89,117,129,134,139,141,148,153,208,216,222,245,255,302,305,313,315,326,351,357,358,399,401,408,449,458,472,499,508,513,566,603,626,627,648,649,681,713,727,733,749,751,755,768,772,782,801,836,852,855,862,898,926,948,968,973,1019,1022 +0410_00060 20,83,96,134,205,223,254,268,274,281,334,341,452,465,481,487,508,524,550,554,566,570,612,625,727,833,865,906,968,972,1006 +0410_00061 15,88,96,134,138,145,157,199,201,203,239,242,245,249,277,298,305,335,343,368,376,405,410,417,421,437,453,487,495,506,508,515,522,530,550,559,563,637,638,654,657,662,669,709,710,741,779,792,797,864,867,968,987,989 +0410_00062 15,20,25,26,36,61,72,85,89,102,129,134,139,141,148,153,205,211,222,233,245,255,305,315,326,350,351,357,358,399,408,413,469,499,508,513,517,523,527,566,603,610,626,640,681,704,727,730,755,766,768,772,774,790,801,819,822,836,852,855,862,898,926,936,948,968,1009,1019,1022 +0410_00063 15,20,26,36,45,60,61,76,85,89,92,129,134,139,153,200,222,245,260,290,302,305,326,358,372,384,408,413,452,461,476,477,499,508,513,516,517,523,527,566,574,583,592,594,614,626,640,681,727,730,732,772,790,801,819,830,843,852,855,862,878,898,916,925,926,934,936,948,964,968,991,1009 +0410_00064 20,22,94,96,107,134,145,153,167,207,263,298,365,369,378,390,421,434,487,508,515,516,517,550,555,626,647,649,727,777,781,802,848,897,898,903,948,962,968,1006,1011 +0410_00065 20,62,63,67,69,71,72,91,94,96,107,114,134,153,160,168,207,241,242,243,270,272,281,299,322,330,335,336,405,413,434,467,470,487,503,508,524,530,540,543,548,550,603,626,652,654,662,670,672,714,727,746,759,778,794,802,826,830,872,877,882,885,910,936,948,963,968,994,1016 +0410_00066 1,15,20,25,26,49,60,72,85,87,89,116,134,141,148,222,236,245,255,280,285,291,297,311,315,351,357,393,399,452,467,471,477,499,508,513,560,566,595,603,614,702,727,755,762,768,772,801,836,849,875,902,944,948,968,969,1019,1022 +0410_00067 6,15,20,24,26,42,45,54,55,59,62,63,68,89,94,101,134,153,202,220,272,280,283,309,338,350,353,365,410,441,456,461,495,499,508,515,561,573,626,640,664,668,680,681,704,719,727,767,772,778,786,789,826,834,840,844,865,896,907,932,941,948,963,968,990,994,1000,1022 +0410_00068 3,6,11,13,15,20,24,32,58,75,83,89,93,107,115,134,144,153,205,216,226,236,238,245,252,256,260,270,275,287,318,345,347,377,383,390,433,452,461,468,508,515,533,534,540,547,578,583,603,626,660,710,727,736,762,767,773,776,789,791,797,814,818,845,861,883,936,938,948,956,961,964,968,974,977,988,994,996,1008 diff --git a/processed_data/0410/0410_fingerprints_maccs_canonical_success.tsv b/processed_data/0410/0410_fingerprints_maccs_canonical_success.tsv new file mode 100644 index 000000000..4536102e2 --- /dev/null +++ b/processed_data/0410/0410_fingerprints_maccs_canonical_success.tsv @@ -0,0 +1,69 @@ +id bits.on +0410_00001 25,43,53,74,77,78,80,84,85,86,93,106,119,122,131,142,148,149,151,156,158,160,161 +0410_00002 72,84,89,93,104,109,111,113,114,115,126,127,128,138,141,143,144,146,149,150,151,152,153,155,156,157,158,159,160,161,162,163,164,165 +0410_00003 57,66,72,75,83,85,86,91,93,96,98,99,100,101,105,111,112,113,115,116,120,121,122,127,128,129,131,137,139,143,144,145,146,147,148,152,153,156,157,158,159,160,161,162,163,164,165 +0410_00004 54,84,95,131,139,151,152,156,157,158,160,161,162,163,164,165 +0410_00005 8,11,19,36,47,54,66,74,79,81,83,84,85,88,92,95,96,97,105,110,112,113,117,120,121,122,123,127,131,133,136,137,139,140,142,143,146,148,149,150,151,152,154,156,157,158,159,160,161,162,163,164,165 +0410_00006 54,72,74,82,86,90,93,95,97,100,104,109,113,115,116,126,127,131,132,138,139,141,143,146,147,149,151,152,153,155,156,157,158,159,160,161,162,163,164,165 +0410_00007 54,72,74,82,84,90,92,95,97,100,104,109,110,111,113,116,117,126,127,131,132,138,139,142,143,146,149,151,152,153,154,155,156,157,158,159,160,161,162,163,164,165 +0410_00008 21,24,38,43,45,49,56,57,63,70,71,74,76,77,79,82,83,85,86,88,90,91,93,94,95,96,97,99,100,102,104,108,111,115,119,122,124,128,129,130,131,132,137,138,141,142,146,147,148,149,151,152,153,155,156,158,159,160,161,162,164,165 +0410_00009 25,41,43,65,77,78,79,80,82,83,86,88,90,91,93,96,100,104,106,108,111,116,119,120,121,129,131,137,138,142,144,147,149,150,151,153,155,156,158,160,161,162,165 +0410_00010 54,93,95,131,139,149,151,152,156,157,158,160,161,162,163,164,165 +0410_00011 8,11,36,45,47,50,54,76,79,81,84,85,88,91,92,95,97,98,99,101,105,110,115,117,120,121,122,123,127,131,133,136,137,139,140,142,143,145,146,148,150,151,153,154,156,157,158,159,160,161,162,163,164,165 +0410_00012 8,11,36,45,47,50,54,76,79,81,84,85,88,91,92,95,97,98,99,101,105,110,113,115,117,120,121,122,123,127,131,133,136,137,139,140,142,143,145,146,148,150,151,152,153,154,156,157,158,159,160,161,162,163,164,165 +0410_00013 57,66,72,75,83,85,86,91,93,96,98,99,100,101,105,111,112,113,115,116,120,121,122,126,127,128,129,137,139,143,144,145,146,147,148,149,152,153,156,157,158,159,160,161,162,163,164,165 +0410_00014 57,66,72,75,83,85,86,89,90,91,93,95,96,98,100,101,104,105,108,111,112,113,115,116,118,120,121,122,126,127,128,129,132,137,139,140,143,144,145,146,147,148,149,152,153,154,156,157,158,159,160,161,162,163,164,165 +0410_00015 57,66,72,75,83,85,86,93,96,98,99,100,101,105,111,112,113,115,116,120,121,122,123,126,127,128,129,137,139,140,143,144,145,146,147,148,149,152,153,154,156,157,158,159,160,161,162,163,164,165 +0410_00016 19,36,38,47,62,75,77,78,79,80,81,83,85,86,88,93,96,98,100,105,111,115,116,118,119,120,121,122,129,133,135,137,138,142,144,145,147,148,149,151,153,156,158,160,161,162,163,165 +0410_00017 84,104,111,115,151,155,156,158,160,161,162,163,165 +0410_00018 93,104,111,115,116,149,151,155,156,158,160,161,162,163,165 +0410_00019 25,38,53,65,72,77,80,84,89,90,93,98,106,113,120,121,125,126,127,131,133,135,137,141,142,143,144,145,146,149,150,151,152,155,156,157,158,159,160,161,162,163,164,165 +0410_00020 28,57,72,83,84,96,104,105,109,111,113,115,120,123,137,144,151,152,153,155,156,157,158,159,160,161,162,163,164,165 +0410_00021 28,57,72,83,93,96,104,105,109,111,113,115,116,120,123,137,144,149,151,152,153,155,156,157,158,159,160,161,162,163,164,165 +0410_00022 23,24,38,49,56,63,65,70,71,75,77,79,80,83,84,85,90,93,94,95,96,97,102,106,109,110,111,116,117,119,120,121,122,123,124,126,130,133,135,136,137,140,142,144,146,148,150,151,153,154,155,156,157,158,159,160,161,162,164,165 +0410_00023 92,110,113,117,127,131,133,135,139,143,151,152,154,156,157,158,159,160,161,162,163,164,165 +0410_00024 24,38,49,56,63,65,70,71,75,77,79,80,82,83,85,94,95,96,97,100,102,104,108,109,111,116,119,120,121,122,124,130,132,133,135,137,138,139,142,144,146,147,148,150,153,155,156,157,158,159,160,161,162,164,165 +0410_00025 79,85,86,91,92,95,100,104,110,111,114,116,117,122,132,133,135,138,141,142,144,148,149,150,151,153,154,155,156,158,160,161,162,163,164,165 +0410_00026 28,57,72,82,83,96,100,104,105,108,109,111,113,114,115,116,120,123,129,137,138,144,149,151,152,153,155,156,157,158,159,160,161,162,163,164,165 +0410_00027 19,38,65,75,77,79,85,86,91,93,95,98,100,105,111,113,115,116,120,121,122,125,127,128,129,135,137,138,139,142,143,144,145,147,148,152,153,156,157,158,160,161,162,163,164,165 +0410_00028 75,79,83,84,85,90,91,92,95,96,100,108,110,111,114,117,118,121,122,127,128,129,132,136,137,142,143,147,148,150,151,153,154,155,156,158,159,160,161,164,165 +0410_00029 80,82,85,86,91,92,98,100,104,110,111,114,117,118,121,122,128,129,132,133,135,137,138,142,145,147,148,151,153,154,155,156,158,160,161,162,163,164,165 +0410_00030 57,66,72,75,83,85,86,93,96,98,99,100,101,105,111,112,113,115,116,120,121,122,123,126,127,128,129,136,137,140,141,143,144,145,146,147,148,149,152,153,154,156,157,158,159,160,161,162,163,164,165 +0410_00031 62,66,74,85,86,90,91,93,97,100,104,108,112,113,115,118,122,126,127,128,129,132,139,141,143,145,147,148,149,150,152,153,155,157,158,159,160,161,162,163,164,165 +0410_00032 19,75,83,85,89,93,96,97,98,105,108,111,116,121,122,123,126,127,128,129,132,136,137,140,143,145,146,147,148,149,150,152,154,156,157,158,159,160,161,162,163,164,165 +0410_00033 26,50,53,54,66,72,74,76,84,85,86,89,90,91,92,93,95,97,99,105,108,110,112,113,116,117,122,127,131,133,136,139,140,141,142,143,144,145,146,148,149,150,151,152,154,156,157,158,159,160,161,162,163,164,165 +0410_00034 32,33,51,55,57,58,59,60,61,64,65,67,69,71,73,79,80,81,83,84,88,89,92,94,96,97,102,106,110,112,117,120,121,124,130,131,133,135,136,137,142,144,146,148,149,150,151,156,158,159,160,161,162,163,164,165 +0410_00035 19,38,65,75,77,79,85,86,93,98,100,105,111,115,116,120,121,122,125,128,129,135,137,138,142,144,145,147,148,153,156,158,160,161,162,163,165 +0410_00036 26,50,53,54,66,72,74,76,84,85,86,89,92,93,95,97,99,105,110,112,113,117,122,127,131,133,136,139,140,141,142,143,144,145,146,148,149,150,151,152,154,156,157,158,159,160,161,162,163,164,165 +0410_00037 26,50,65,75,76,80,83,85,86,90,91,92,93,96,97,98,99,100,105,110,111,114,115,116,117,120,121,122,128,129,137,138,141,142,145,148,149,151,153,154,155,156,158,160,161,162,163,164,165 +0410_00038 37,38,65,75,77,79,80,83,85,89,92,93,95,96,97,98,105,106,110,113,117,120,121,122,127,136,137,141,142,143,144,148,149,150,154,156,158,159,160,161,162,163,164,165 +0410_00039 19,75,83,85,89,91,93,96,97,98,105,108,111,116,121,122,123,126,127,128,129,132,136,137,139,140,143,145,146,147,148,150,152,154,156,157,158,159,160,161,162,163,164,165 +0410_00040 66,74,85,86,90,91,93,97,100,104,112,113,115,118,122,126,127,128,129,132,139,141,143,145,147,148,149,152,153,155,157,158,159,160,161,162,163,164,165 +0410_00041 75,80,85,86,92,98,100,110,111,114,117,118,121,122,125,128,129,132,133,135,137,138,142,145,147,148,153,154,155,156,158,160,161,162,163,164,165 +0410_00042 29,59,64,67,81,88,102,106,109,112,114,124,125,126,130,145,148,153,155,157,159,160,162,163,164,165 +0410_00043 54,72,74,82,90,95,97,100,104,105,109,113,116,125,126,127,131,132,138,139,143,145,149,151,152,153,155,156,157,158,159,160,161,162,163,164,165 +0410_00044 19,50,57,74,76,85,86,93,99,100,105,109,111,113,115,116,122,125,137,138,144,145,147,148,149,152,153,155,157,158,160,161,162,163,164,165 +0410_00045 22,57,66,72,74,75,83,85,86,89,90,91,93,96,98,100,101,105,108,111,112,113,116,118,120,121,122,126,127,128,129,131,132,137,138,139,140,141,143,144,145,146,147,148,149,150,152,153,155,156,157,158,159,160,161,162,163,164,165 +0410_00046 28,43,53,62,66,77,80,82,89,90,92,97,98,100,110,112,114,117,120,121,127,128,131,136,137,142,143,145,150,151,153,154,155,156,158,159,160,161,162,163,164,165 +0410_00047 34,66,85,86,88,90,91,96,99,100,101,105,108,111,112,114,115,116,118,122,123,126,127,128,129,132,136,138,139,140,141,143,146,147,148,149,150,152,153,154,155,157,158,159,160,161,163,164,165 +0410_00048 19,74,75,80,85,86,93,100,105,108,111,115,116,118,121,122,125,128,135,137,138,142,144,145,147,148,149,153,155,156,158,160,161,162,163,165 +0410_00049 50,54,57,66,72,74,76,85,86,89,90,93,95,97,98,99,104,108,109,112,114,115,116,120,122,123,126,127,128,129,131,132,133,136,137,139,140,141,143,145,146,148,149,150,152,153,154,155,156,157,158,159,160,161,163,164,165 +0410_00050 66,74,85,86,93,108,111,112,114,115,116,122,125,129,132,141,145,148,149,152,154,155,156,158,160,161,162,163,164,165 +0410_00051 8,11,36,45,47,50,52,59,64,65,70,75,76,77,79,80,81,83,85,88,91,92,94,95,96,97,98,99,100,101,104,105,106,110,111,117,120,121,122,123,124,127,130,131,132,133,136,137,138,139,140,142,143,146,148,150,151,153,154,155,156,157,158,159,160,161,162,163,164,165 +0410_00052 19,50,74,76,85,86,93,99,100,105,111,115,116,118,122,125,144,145,147,148,149,153,155,158,160,161,162,163,165 +0410_00053 19,50,76,82,86,93,99,100,104,105,111,115,116,118,125,144,145,147,151,153,155,158,160,161,162,163,165 +0410_00054 28,57,65,72,75,83,85,89,96,97,98,100,105,109,113,114,120,121,122,123,125,127,136,137,138,139,140,143,144,145,146,148,150,152,153,154,155,156,157,158,159,160,161,162,163,164,165 +0410_00055 33,39,40,48,55,57,58,60,61,67,69,72,73,74,83,84,88,89,90,94,96,98,102,105,106,108,109,112,117,120,123,124,126,129,130,132,136,137,138,140,141,146,148,149,151,152,153,155,156,157,159,160,161,163,164,165 +0410_00056 47,51,59,60,61,64,65,67,73,77,79,81,83,88,90,93,95,96,97,98,102,105,106,111,113,116,120,121,124,125,126,127,132,137,141,142,143,144,145,146,148,149,150,151,152,153,155,156,157,159,160,161,162,163,164,165 +0410_00057 54,57,66,72,74,75,85,86,89,90,91,93,95,97,98,100,104,108,111,112,114,115,116,120,121,122,123,126,127,131,132,133,137,139,140,141,142,143,145,146,148,149,150,152,153,154,155,156,157,158,159,160,161,163,164,165 +0410_00058 54,57,66,72,74,85,86,89,90,91,93,95,97,98,108,111,112,114,115,116,120,122,123,126,127,131,132,133,136,137,139,140,141,143,145,146,148,149,150,152,154,155,156,157,158,159,160,161,163,164,165 +0410_00059 26,50,53,66,72,76,82,89,90,91,96,99,104,105,108,109,112,115,116,118,127,128,129,131,132,136,139,140,143,145,146,147,149,150,152,153,154,155,157,159,160,163,164,165 +0410_00060 19,37,75,77,84,85,99,105,106,110,117,121,122,125,135,137,142,144,145,148,151,154,156,158,161,162,163,164,165 +0410_00061 19,24,49,56,62,63,70,71,78,79,80,92,94,95,100,102,104,105,110,111,117,119,120,121,122,124,125,127,130,132,133,135,136,137,142,143,144,145,146,148,151,153,154,156,158,159,161,162,163,164,165 +0410_00062 26,50,53,66,72,76,82,89,90,91,96,99,104,105,108,109,112,115,116,118,127,128,129,131,132,136,139,140,143,145,146,147,149,150,152,153,154,155,157,159,160,163,164,165 +0410_00063 26,50,53,66,72,76,82,89,90,91,96,99,104,105,108,109,112,115,116,127,128,129,131,132,136,139,140,141,143,145,146,147,149,150,152,153,154,155,157,159,160,163,164,165 +0410_00064 123,125,136,139,145,146,152,154,157,159,160,162,163,164,165 +0410_00065 38,52,62,65,69,70,74,77,79,80,83,85,91,92,94,95,96,100,108,110,111,114,115,116,117,118,120,121,122,123,124,125,128,129,130,131,132,136,137,139,141,142,144,145,146,147,148,149,150,151,153,154,155,156,157,158,159,160,161,162,163,164,165 +0410_00066 26,50,66,76,96,99,105,108,112,115,116,118,127,128,129,132,136,141,143,145,147,149,150,152,154,159,160,163,164,165 +0410_00067 50,57,66,74,76,89,91,98,99,105,108,112,113,114,115,116,118,123,127,129,131,137,139,140,141,143,144,145,146,147,149,150,152,154,155,157,159,160,162,163,164,165 +0410_00068 26,50,57,66,74,76,89,91,98,99,104,105,108,112,114,115,116,123,126,127,128,129,132,136,137,139,140,141,143,145,146,147,149,150,152,154,155,157,159,160,163,164,165 diff --git a/processed_data/0410/0410_fingerprints_maccs_isomeric_success.tsv b/processed_data/0410/0410_fingerprints_maccs_isomeric_success.tsv new file mode 100644 index 000000000..4536102e2 --- /dev/null +++ b/processed_data/0410/0410_fingerprints_maccs_isomeric_success.tsv @@ -0,0 +1,69 @@ +id bits.on +0410_00001 25,43,53,74,77,78,80,84,85,86,93,106,119,122,131,142,148,149,151,156,158,160,161 +0410_00002 72,84,89,93,104,109,111,113,114,115,126,127,128,138,141,143,144,146,149,150,151,152,153,155,156,157,158,159,160,161,162,163,164,165 +0410_00003 57,66,72,75,83,85,86,91,93,96,98,99,100,101,105,111,112,113,115,116,120,121,122,127,128,129,131,137,139,143,144,145,146,147,148,152,153,156,157,158,159,160,161,162,163,164,165 +0410_00004 54,84,95,131,139,151,152,156,157,158,160,161,162,163,164,165 +0410_00005 8,11,19,36,47,54,66,74,79,81,83,84,85,88,92,95,96,97,105,110,112,113,117,120,121,122,123,127,131,133,136,137,139,140,142,143,146,148,149,150,151,152,154,156,157,158,159,160,161,162,163,164,165 +0410_00006 54,72,74,82,86,90,93,95,97,100,104,109,113,115,116,126,127,131,132,138,139,141,143,146,147,149,151,152,153,155,156,157,158,159,160,161,162,163,164,165 +0410_00007 54,72,74,82,84,90,92,95,97,100,104,109,110,111,113,116,117,126,127,131,132,138,139,142,143,146,149,151,152,153,154,155,156,157,158,159,160,161,162,163,164,165 +0410_00008 21,24,38,43,45,49,56,57,63,70,71,74,76,77,79,82,83,85,86,88,90,91,93,94,95,96,97,99,100,102,104,108,111,115,119,122,124,128,129,130,131,132,137,138,141,142,146,147,148,149,151,152,153,155,156,158,159,160,161,162,164,165 +0410_00009 25,41,43,65,77,78,79,80,82,83,86,88,90,91,93,96,100,104,106,108,111,116,119,120,121,129,131,137,138,142,144,147,149,150,151,153,155,156,158,160,161,162,165 +0410_00010 54,93,95,131,139,149,151,152,156,157,158,160,161,162,163,164,165 +0410_00011 8,11,36,45,47,50,54,76,79,81,84,85,88,91,92,95,97,98,99,101,105,110,115,117,120,121,122,123,127,131,133,136,137,139,140,142,143,145,146,148,150,151,153,154,156,157,158,159,160,161,162,163,164,165 +0410_00012 8,11,36,45,47,50,54,76,79,81,84,85,88,91,92,95,97,98,99,101,105,110,113,115,117,120,121,122,123,127,131,133,136,137,139,140,142,143,145,146,148,150,151,152,153,154,156,157,158,159,160,161,162,163,164,165 +0410_00013 57,66,72,75,83,85,86,91,93,96,98,99,100,101,105,111,112,113,115,116,120,121,122,126,127,128,129,137,139,143,144,145,146,147,148,149,152,153,156,157,158,159,160,161,162,163,164,165 +0410_00014 57,66,72,75,83,85,86,89,90,91,93,95,96,98,100,101,104,105,108,111,112,113,115,116,118,120,121,122,126,127,128,129,132,137,139,140,143,144,145,146,147,148,149,152,153,154,156,157,158,159,160,161,162,163,164,165 +0410_00015 57,66,72,75,83,85,86,93,96,98,99,100,101,105,111,112,113,115,116,120,121,122,123,126,127,128,129,137,139,140,143,144,145,146,147,148,149,152,153,154,156,157,158,159,160,161,162,163,164,165 +0410_00016 19,36,38,47,62,75,77,78,79,80,81,83,85,86,88,93,96,98,100,105,111,115,116,118,119,120,121,122,129,133,135,137,138,142,144,145,147,148,149,151,153,156,158,160,161,162,163,165 +0410_00017 84,104,111,115,151,155,156,158,160,161,162,163,165 +0410_00018 93,104,111,115,116,149,151,155,156,158,160,161,162,163,165 +0410_00019 25,38,53,65,72,77,80,84,89,90,93,98,106,113,120,121,125,126,127,131,133,135,137,141,142,143,144,145,146,149,150,151,152,155,156,157,158,159,160,161,162,163,164,165 +0410_00020 28,57,72,83,84,96,104,105,109,111,113,115,120,123,137,144,151,152,153,155,156,157,158,159,160,161,162,163,164,165 +0410_00021 28,57,72,83,93,96,104,105,109,111,113,115,116,120,123,137,144,149,151,152,153,155,156,157,158,159,160,161,162,163,164,165 +0410_00022 23,24,38,49,56,63,65,70,71,75,77,79,80,83,84,85,90,93,94,95,96,97,102,106,109,110,111,116,117,119,120,121,122,123,124,126,130,133,135,136,137,140,142,144,146,148,150,151,153,154,155,156,157,158,159,160,161,162,164,165 +0410_00023 92,110,113,117,127,131,133,135,139,143,151,152,154,156,157,158,159,160,161,162,163,164,165 +0410_00024 24,38,49,56,63,65,70,71,75,77,79,80,82,83,85,94,95,96,97,100,102,104,108,109,111,116,119,120,121,122,124,130,132,133,135,137,138,139,142,144,146,147,148,150,153,155,156,157,158,159,160,161,162,164,165 +0410_00025 79,85,86,91,92,95,100,104,110,111,114,116,117,122,132,133,135,138,141,142,144,148,149,150,151,153,154,155,156,158,160,161,162,163,164,165 +0410_00026 28,57,72,82,83,96,100,104,105,108,109,111,113,114,115,116,120,123,129,137,138,144,149,151,152,153,155,156,157,158,159,160,161,162,163,164,165 +0410_00027 19,38,65,75,77,79,85,86,91,93,95,98,100,105,111,113,115,116,120,121,122,125,127,128,129,135,137,138,139,142,143,144,145,147,148,152,153,156,157,158,160,161,162,163,164,165 +0410_00028 75,79,83,84,85,90,91,92,95,96,100,108,110,111,114,117,118,121,122,127,128,129,132,136,137,142,143,147,148,150,151,153,154,155,156,158,159,160,161,164,165 +0410_00029 80,82,85,86,91,92,98,100,104,110,111,114,117,118,121,122,128,129,132,133,135,137,138,142,145,147,148,151,153,154,155,156,158,160,161,162,163,164,165 +0410_00030 57,66,72,75,83,85,86,93,96,98,99,100,101,105,111,112,113,115,116,120,121,122,123,126,127,128,129,136,137,140,141,143,144,145,146,147,148,149,152,153,154,156,157,158,159,160,161,162,163,164,165 +0410_00031 62,66,74,85,86,90,91,93,97,100,104,108,112,113,115,118,122,126,127,128,129,132,139,141,143,145,147,148,149,150,152,153,155,157,158,159,160,161,162,163,164,165 +0410_00032 19,75,83,85,89,93,96,97,98,105,108,111,116,121,122,123,126,127,128,129,132,136,137,140,143,145,146,147,148,149,150,152,154,156,157,158,159,160,161,162,163,164,165 +0410_00033 26,50,53,54,66,72,74,76,84,85,86,89,90,91,92,93,95,97,99,105,108,110,112,113,116,117,122,127,131,133,136,139,140,141,142,143,144,145,146,148,149,150,151,152,154,156,157,158,159,160,161,162,163,164,165 +0410_00034 32,33,51,55,57,58,59,60,61,64,65,67,69,71,73,79,80,81,83,84,88,89,92,94,96,97,102,106,110,112,117,120,121,124,130,131,133,135,136,137,142,144,146,148,149,150,151,156,158,159,160,161,162,163,164,165 +0410_00035 19,38,65,75,77,79,85,86,93,98,100,105,111,115,116,120,121,122,125,128,129,135,137,138,142,144,145,147,148,153,156,158,160,161,162,163,165 +0410_00036 26,50,53,54,66,72,74,76,84,85,86,89,92,93,95,97,99,105,110,112,113,117,122,127,131,133,136,139,140,141,142,143,144,145,146,148,149,150,151,152,154,156,157,158,159,160,161,162,163,164,165 +0410_00037 26,50,65,75,76,80,83,85,86,90,91,92,93,96,97,98,99,100,105,110,111,114,115,116,117,120,121,122,128,129,137,138,141,142,145,148,149,151,153,154,155,156,158,160,161,162,163,164,165 +0410_00038 37,38,65,75,77,79,80,83,85,89,92,93,95,96,97,98,105,106,110,113,117,120,121,122,127,136,137,141,142,143,144,148,149,150,154,156,158,159,160,161,162,163,164,165 +0410_00039 19,75,83,85,89,91,93,96,97,98,105,108,111,116,121,122,123,126,127,128,129,132,136,137,139,140,143,145,146,147,148,150,152,154,156,157,158,159,160,161,162,163,164,165 +0410_00040 66,74,85,86,90,91,93,97,100,104,112,113,115,118,122,126,127,128,129,132,139,141,143,145,147,148,149,152,153,155,157,158,159,160,161,162,163,164,165 +0410_00041 75,80,85,86,92,98,100,110,111,114,117,118,121,122,125,128,129,132,133,135,137,138,142,145,147,148,153,154,155,156,158,160,161,162,163,164,165 +0410_00042 29,59,64,67,81,88,102,106,109,112,114,124,125,126,130,145,148,153,155,157,159,160,162,163,164,165 +0410_00043 54,72,74,82,90,95,97,100,104,105,109,113,116,125,126,127,131,132,138,139,143,145,149,151,152,153,155,156,157,158,159,160,161,162,163,164,165 +0410_00044 19,50,57,74,76,85,86,93,99,100,105,109,111,113,115,116,122,125,137,138,144,145,147,148,149,152,153,155,157,158,160,161,162,163,164,165 +0410_00045 22,57,66,72,74,75,83,85,86,89,90,91,93,96,98,100,101,105,108,111,112,113,116,118,120,121,122,126,127,128,129,131,132,137,138,139,140,141,143,144,145,146,147,148,149,150,152,153,155,156,157,158,159,160,161,162,163,164,165 +0410_00046 28,43,53,62,66,77,80,82,89,90,92,97,98,100,110,112,114,117,120,121,127,128,131,136,137,142,143,145,150,151,153,154,155,156,158,159,160,161,162,163,164,165 +0410_00047 34,66,85,86,88,90,91,96,99,100,101,105,108,111,112,114,115,116,118,122,123,126,127,128,129,132,136,138,139,140,141,143,146,147,148,149,150,152,153,154,155,157,158,159,160,161,163,164,165 +0410_00048 19,74,75,80,85,86,93,100,105,108,111,115,116,118,121,122,125,128,135,137,138,142,144,145,147,148,149,153,155,156,158,160,161,162,163,165 +0410_00049 50,54,57,66,72,74,76,85,86,89,90,93,95,97,98,99,104,108,109,112,114,115,116,120,122,123,126,127,128,129,131,132,133,136,137,139,140,141,143,145,146,148,149,150,152,153,154,155,156,157,158,159,160,161,163,164,165 +0410_00050 66,74,85,86,93,108,111,112,114,115,116,122,125,129,132,141,145,148,149,152,154,155,156,158,160,161,162,163,164,165 +0410_00051 8,11,36,45,47,50,52,59,64,65,70,75,76,77,79,80,81,83,85,88,91,92,94,95,96,97,98,99,100,101,104,105,106,110,111,117,120,121,122,123,124,127,130,131,132,133,136,137,138,139,140,142,143,146,148,150,151,153,154,155,156,157,158,159,160,161,162,163,164,165 +0410_00052 19,50,74,76,85,86,93,99,100,105,111,115,116,118,122,125,144,145,147,148,149,153,155,158,160,161,162,163,165 +0410_00053 19,50,76,82,86,93,99,100,104,105,111,115,116,118,125,144,145,147,151,153,155,158,160,161,162,163,165 +0410_00054 28,57,65,72,75,83,85,89,96,97,98,100,105,109,113,114,120,121,122,123,125,127,136,137,138,139,140,143,144,145,146,148,150,152,153,154,155,156,157,158,159,160,161,162,163,164,165 +0410_00055 33,39,40,48,55,57,58,60,61,67,69,72,73,74,83,84,88,89,90,94,96,98,102,105,106,108,109,112,117,120,123,124,126,129,130,132,136,137,138,140,141,146,148,149,151,152,153,155,156,157,159,160,161,163,164,165 +0410_00056 47,51,59,60,61,64,65,67,73,77,79,81,83,88,90,93,95,96,97,98,102,105,106,111,113,116,120,121,124,125,126,127,132,137,141,142,143,144,145,146,148,149,150,151,152,153,155,156,157,159,160,161,162,163,164,165 +0410_00057 54,57,66,72,74,75,85,86,89,90,91,93,95,97,98,100,104,108,111,112,114,115,116,120,121,122,123,126,127,131,132,133,137,139,140,141,142,143,145,146,148,149,150,152,153,154,155,156,157,158,159,160,161,163,164,165 +0410_00058 54,57,66,72,74,85,86,89,90,91,93,95,97,98,108,111,112,114,115,116,120,122,123,126,127,131,132,133,136,137,139,140,141,143,145,146,148,149,150,152,154,155,156,157,158,159,160,161,163,164,165 +0410_00059 26,50,53,66,72,76,82,89,90,91,96,99,104,105,108,109,112,115,116,118,127,128,129,131,132,136,139,140,143,145,146,147,149,150,152,153,154,155,157,159,160,163,164,165 +0410_00060 19,37,75,77,84,85,99,105,106,110,117,121,122,125,135,137,142,144,145,148,151,154,156,158,161,162,163,164,165 +0410_00061 19,24,49,56,62,63,70,71,78,79,80,92,94,95,100,102,104,105,110,111,117,119,120,121,122,124,125,127,130,132,133,135,136,137,142,143,144,145,146,148,151,153,154,156,158,159,161,162,163,164,165 +0410_00062 26,50,53,66,72,76,82,89,90,91,96,99,104,105,108,109,112,115,116,118,127,128,129,131,132,136,139,140,143,145,146,147,149,150,152,153,154,155,157,159,160,163,164,165 +0410_00063 26,50,53,66,72,76,82,89,90,91,96,99,104,105,108,109,112,115,116,127,128,129,131,132,136,139,140,141,143,145,146,147,149,150,152,153,154,155,157,159,160,163,164,165 +0410_00064 123,125,136,139,145,146,152,154,157,159,160,162,163,164,165 +0410_00065 38,52,62,65,69,70,74,77,79,80,83,85,91,92,94,95,96,100,108,110,111,114,115,116,117,118,120,121,122,123,124,125,128,129,130,131,132,136,137,139,141,142,144,145,146,147,148,149,150,151,153,154,155,156,157,158,159,160,161,162,163,164,165 +0410_00066 26,50,66,76,96,99,105,108,112,115,116,118,127,128,129,132,136,141,143,145,147,149,150,152,154,159,160,163,164,165 +0410_00067 50,57,66,74,76,89,91,98,99,105,108,112,113,114,115,116,118,123,127,129,131,137,139,140,141,143,144,145,146,147,149,150,152,154,155,157,159,160,162,163,164,165 +0410_00068 26,50,57,66,74,76,89,91,98,99,104,105,108,112,114,115,116,123,126,127,128,129,132,136,137,139,140,141,143,145,146,147,149,150,152,154,155,157,159,160,163,164,165 diff --git a/processed_data/0410/0410_fingerprints_pubchem_canonical_success.tsv b/processed_data/0410/0410_fingerprints_pubchem_canonical_success.tsv new file mode 100644 index 000000000..e67b97b54 --- /dev/null +++ b/processed_data/0410/0410_fingerprints_pubchem_canonical_success.tsv @@ -0,0 +1,69 @@ +id bits.on +0410_00001 10,11,15,16,17,284,286,300,366,375,376,391,392,394,419,451,454,488,489,520,541,561 +0410_00002 10,11,12,15,19,20,179,180,256,284,285,286,287,300,333,334,339,341,342,345,346,347,352,353,356,357,366,367,371,372,375,382,383,385,394,406,417,431,435,442,447,471,477,491,499,521,525,529,542,543,545,549,553,557,565,566,568,571,574,575,576,579,583,585,590,593,595,596,600,604,605,607,608,609,615,619,620,621,627,631,633,635,638,640,641,642,644,652,654,656,661,663,665,667,669,678,679,680,681,682,683,684,689,690,691,692,697,699,700,701,702,704,709,710,711,715,720,736,741,757,762,778,783,799,804,820,825 +0410_00003 10,11,12,13,15,19,20,144,150,179,180,181,182,183,186,190,193,200,256,284,285,286,287,309,333,334,335,336,339,340,341,342,345,346,347,352,353,356,357,366,367,371,372,375,382,383,385,391,392,406,407,417,431,435,442,447,471,477,491,499,517,521,525,541,542,543,545,549,553,557,565,566,568,571,572,574,575,579,583,585,590,591,593,595,596,600,604,605,607,608,609,614,615,618,619,620,621,627,631,632,633,635,638,641,642,652,656,657,661,663,664,665,667,668,669,678,679,680,681,683,684,689,690,691,692,697,698,699,700,702,703,704,709,710,711,712,713,715,736,756,757,762,777,778,780,798,799,801,819,820,822,825 +0410_00004 10,11,12,15,19,179,180,256,284,285,286,287,300,309,333,334,339,340,341,342,345,346,347,352,353,356,357,366,367,371,372,375,385,394,407,417,431,435,442,447,471,491,517,521,525,529,549,553,557,565,567,571,572,574,575,579,583,585,593,596,600,604,608,609,618,619,620,635,638,641,642,644,656,661,665,668,669,678,679,680,681,684,689,690,697,699,709,710,711 +0410_00005 10,11,12,13,15,16,19,20,21,34,130,132,133,144,146,147,179,180,256,284,285,286,287,294,300,309,333,334,339,341,342,345,346,350,352,353,354,356,357,366,369,371,372,375,381,382,383,385,391,392,393,394,407,413,417,421,431,435,440,441,442,444,447,452,453,465,471,490,491,499,508,517,521,525,529,536,537,541,542,543,549,550,553,557,565,567,570,571,574,575,579,580,581,583,585,587,591,593,596,598,600,603,604,607,608,609,612,614,618,619,620,634,635,638,641,642,644,646,647,652,656,657,659,660,661,665,668,669,678,679,680,681,684,685,689,690,692,693,697,704,705,709,710,711,715,778 +0410_00006 10,11,12,15,19,20,179,180,256,284,285,286,287,300,309,333,334,339,340,341,342,345,346,347,352,353,356,357,366,367,371,372,375,382,383,385,391,393,394,406,407,417,431,435,442,447,471,477,491,499,517,521,525,529,541,542,543,549,553,557,565,566,567,568,571,572,574,575,579,583,585,590,595,596,600,604,605,607,609,614,615,619,620,621,627,633,635,638,639,641,642,644,652,656,657,660,661,663,664,665,667,669,678,679,680,681,689,690,697,699,709,710,711,715,778 +0410_00007 10,11,12,15,16,19,20,179,180,256,284,285,286,287,300,309,333,334,339,340,341,342,345,346,347,352,353,356,357,366,367,371,372,375,382,383,385,391,393,394,406,407,417,421,431,435,440,442,444,447,452,471,477,491,499,517,521,525,529,536,541,542,543,549,553,557,565,566,567,568,571,572,574,575,579,580,583,585,590,593,595,596,598,600,604,605,607,608,609,614,615,619,620,621,627,633,635,638,639,641,642,644,652,656,657,660,661,663,664,665,667,669,678,679,680,681,684,685,689,690,693,697,705,709,710,711,715,778 +0410_00008 10,11,12,15,16,17,19,20,34,144,147,256,257,284,285,286,287,294,300,302,333,342,345,346,350,352,353,354,356,366,369,371,372,375,376,382,385,391,392,393,394,396,402,406,410,413,417,421,424,433,435,442,444,446,447,450,455,456,465,471,477,491,494,499,503,508,517,521,525,529,536,537,541,542,543,549,550,553,554,557,561,565,566,567,571,574,575,579,580,583,585,587,590,593,595,596,598,600,603,604,605,607,608,609,614,615,616,620,621,624,627,629,633,634,635,637,638,641,642,644,652,655,656,659,660,661,665,667,669,672,673,678,679,680,681,684,685,692,696,703 +0410_00009 10,11,12,15,16,17,34,144,146,147,256,257,284,285,286,294,300,333,341,345,346,350,352,354,356,358,359,366,369,374,375,376,377,380,388,390,391,393,394,397,400,401,404,413,417,419,420,432,438,442,443,448,450,451,454,473,483,485,486,488,489,492,496,500,505,507,508,520,522,524,525,528,529,539,540,541,546,548,561,570,573,586,587,597,612,614,637,644,655,658,659,675 +0410_00010 10,11,12,15,19,179,180,256,284,285,286,287,300,309,333,334,339,340,341,342,345,346,347,352,353,356,357,366,367,371,372,375,385,391,393,394,407,417,431,435,442,447,471,491,517,521,525,529,541,549,553,557,565,567,571,572,574,575,579,583,585,593,596,600,604,608,609,614,618,619,620,635,638,641,642,644,656,660,661,665,668,669,678,679,680,681,684,689,690,697,699,709,710,711 +0410_00011 10,11,12,13,15,16,19,20,21,34,130,132,133,179,180,184,185,186,256,284,285,286,287,294,300,309,333,334,339,341,345,346,350,352,353,354,356,357,366,369,371,372,375,381,385,391,392,393,394,407,413,417,421,431,435,438,440,441,442,444,447,450,452,453,465,471,490,491,508,517,521,525,529,536,537,541,550,553,554,557,565,567,570,571,574,579,580,581,583,585,587,593,596,598,600,603,604,608,609,612,614,619,620,634,635,641,644,646,647,657,659,660,661,665,668,669,672,678,679,680,684,685,689,693,697,705,709,710,711 +0410_00012 10,11,12,13,15,16,19,20,21,34,130,132,133,179,180,184,185,186,256,284,285,286,287,294,300,309,333,334,339,341,342,345,346,350,352,353,354,356,357,366,369,371,372,375,381,382,383,385,391,392,393,394,407,413,417,421,431,435,438,440,441,442,444,447,450,452,453,465,471,490,491,499,508,517,521,525,529,536,537,541,542,543,549,550,553,554,557,565,567,570,571,574,575,579,580,581,583,585,587,591,593,596,598,600,603,604,607,608,609,612,614,618,619,620,634,635,638,641,642,644,646,647,652,656,657,659,660,661,665,668,669,672,678,679,680,681,684,685,689,690,692,693,697,704,705,709,710,711,715,778 +0410_00013 10,11,12,13,15,19,20,144,150,179,180,181,182,183,186,190,193,200,256,284,285,286,287,309,333,334,335,336,339,340,341,342,345,346,347,352,353,356,357,366,367,371,372,375,382,383,385,391,392,406,407,417,431,435,442,447,471,477,491,499,517,521,525,541,542,543,545,549,553,557,565,566,568,571,572,574,575,579,583,585,590,593,595,596,600,604,605,607,608,609,614,615,618,619,620,621,627,631,633,635,638,641,642,652,656,657,661,663,664,665,667,668,669,678,679,680,681,683,684,689,690,691,692,697,698,699,700,701,702,703,704,709,710,711,712,713,715,736,756,757,762,777,778,780,798,799,801,819,820,822,825 +0410_00014 10,11,12,13,15,19,20,21,144,150,179,180,181,182,183,186,187,193,200,256,284,285,286,287,309,333,334,335,338,339,340,341,342,345,346,347,352,353,356,357,366,367,371,372,375,382,383,385,391,392,406,407,417,421,431,433,435,442,444,447,463,471,477,491,499,517,521,525,536,538,541,542,543,545,549,553,557,565,566,567,568,571,574,575,579,580,583,585,590,593,595,596,600,604,605,606,607,608,609,614,615,618,619,620,621,627,631,633,635,638,640,641,642,652,656,657,660,661,663,665,667,669,678,679,680,681,682,683,684,685,687,689,690,691,692,693,694,696,697,698,699,700,701,702,703,704,705,706,708,709,710,711,712,713,715,736,756,757,762,777,778,780,798,799,801,804,819,820,822,825,827 +0410_00015 10,11,12,13,15,19,20,21,144,150,179,180,181,182,183,186,190,193,200,256,284,285,286,287,309,333,334,335,336,339,340,341,342,345,346,347,352,353,356,357,366,367,371,372,375,381,382,383,385,391,392,406,407,417,421,431,435,441,442,444,447,453,471,477,491,499,517,521,525,541,542,543,545,549,553,557,565,566,568,571,574,575,579,583,585,590,591,593,595,596,600,604,605,607,608,609,614,615,618,619,620,621,627,631,632,633,635,638,641,642,652,656,657,661,663,664,665,667,668,669,678,679,680,681,683,684,689,690,691,692,697,698,699,700,701,702,703,704,709,710,711,712,713,715,736,756,757,762,777,778,780,798,799,801,819,820,822,825 +0410_00016 10,11,12,13,15,16,17,34,144,147,179,180,181,182,186,214,219,220,256,257,258,284,285,286,294,300,333,334,341,345,346,352,354,356,357,366,371,372,375,376,377,378,384,385,391,392,393,394,413,417,419,422,431,435,438,439,442,443,447,450,451,454,465,471,472,481,488,490,491,496,501,503,508,509,512,514,517,520,521,525,532,533,539,541,546,547,548,550,553,556,557,565,570,571,577,578,579,583,585,586,587,593,594,596,597,600,601,604,608,609,612,614,619,629,634,635,641,644,657,658,659,661,665,666,669,678,679,680,684,709,710,771,834 +0410_00017 10,11,12,15,179,180,256,284,285,286,300,333,334,339,341,345,346,352,356,357,366,371,372,375,385,394,417,431,435,442,447,471,491,517,521,525,529,553,557,565,571,579,583,585,593,596,600,604,608,609,619,635,641,644,661,665,669,678,679,680,684,689,697,709,710,711 +0410_00018 10,11,12,15,179,180,256,284,285,286,300,333,334,339,341,345,346,352,356,357,366,371,372,375,385,391,393,394,417,431,435,442,447,471,491,517,521,525,529,541,553,557,565,571,579,583,585,593,596,600,604,608,609,614,619,635,641,644,661,665,669,678,679,680,684,689,697,709,710,711 +0410_00019 10,11,12,15,16,17,19,20,179,180,181,182,186,256,257,258,284,285,286,287,300,333,334,342,345,346,352,353,356,357,359,366,367,371,372,373,374,375,376,377,379,380,382,383,385,388,390,391,394,397,404,406,417,419,431,435,436,439,442,443,446,447,448,450,451,454,465,471,473,477,483,485,488,491,492,496,499,505,507,520,521,522,524,525,531,539,541,542,543,545,546,549,550,553,556,557,561,565,566,568,571,573,574,575,576,577,579,583,585,586,590,593,594,595,596,597,600,602,604,605,607,609,614,619,620,622,627,629,631,635,637,638,640,641,642,652,654,655,656,658,661,663,665,666,667,669,675,678,679,680,681,684,689,690,691,697,698,699,700,701,702,709,710,711,715,736,741,762,778,799,804,825 +0410_00020 10,11,12,15,19,20,144,150,179,180,256,284,285,286,287,300,333,334,339,341,342,345,346,352,353,356,357,366,367,368,371,372,375,381,382,383,385,394,406,417,431,435,442,447,471,477,491,499,517,521,525,529,542,543,545,549,553,557,564,565,566,568,571,574,575,579,583,585,590,593,595,596,600,604,605,607,608,609,611,619,620,627,631,635,638,641,642,644,652,656,661,662,663,665,667,669,678,679,680,681,684,689,690,692,697,699,700,704,709,710,711,715,736,762,778,799,825 +0410_00021 10,11,12,15,19,20,144,150,179,180,256,284,285,286,287,300,333,334,339,341,342,345,346,352,353,356,357,366,367,368,371,372,375,381,382,383,385,391,393,394,406,417,431,435,442,447,471,477,491,499,517,521,525,529,541,542,543,545,549,553,557,564,565,566,568,571,574,575,579,583,585,590,593,595,596,600,604,605,607,608,609,611,614,619,620,627,631,635,638,641,642,644,652,656,661,662,663,665,667,669,678,679,680,681,684,689,690,692,697,699,700,703,704,709,710,711,715,736,762,778,799,825 +0410_00022 10,11,15,16,17,19,20,21,144,146,147,256,257,284,285,286,287,300,302,345,346,347,352,353,359,360,366,367,371,373,374,375,376,377,379,380,381,388,390,391,392,394,396,397,398,402,404,406,417,419,421,424,436,439,443,446,447,448,450,451,452,453,454,455,456,462,473,483,485,486,488,492,496,500,503,505,507,515,520,522,540,541,547,548,559,560,561,567,570,573,597,612,613,616,637,649,655,657,660,675 +0410_00023 10,11,12,15,19,20,179,180,256,284,285,286,287,300,309,333,341,342,345,352,353,356,371,372,375,377,378,382,383,385,391,393,394,407,417,421,435,438,440,442,444,447,450,452,465,471,491,496,499,503,517,521,525,542,543,546,547,549,550,553,557,565,571,574,575,579,583,585,586,591,593,596,600,601,604,607,608,609,614,618,619,620,629,634,635,638,641,642,644,646,652,656,657,658,661,665,666,668,669,678,679,680,681,683,684,690,722,785 +0410_00024 10,11,15,16,19,20,144,146,147,256,257,284,285,286,287,302,309,345,346,347,352,353,359,360,366,367,371,373,374,375,376,377,379,380,388,390,391,392,396,397,398,402,404,407,417,419,424,436,439,443,446,447,448,450,451,454,455,456,473,483,485,486,488,492,496,500,503,505,507,515,520,522,540,541,547,548,559,561,567,570,572,573,597,612,637,649,655,657,660,675 +0410_00025 10,11,12,15,16,19,179,180,256,284,285,286,287,300,333,334,341,345,346,352,353,356,357,366,371,372,375,377,378,385,391,392,393,394,417,421,431,435,438,440,442,444,447,450,452,465,471,491,496,517,521,525,537,541,546,550,553,557,565,570,571,579,583,585,586,593,596,600,601,603,604,608,609,612,614,619,629,634,635,641,644,646,657,658,661,665,666,669,678,679,680,684,689,698,709,710,711,735,759,798,822 +0410_00026 10,11,12,15,19,20,144,150,179,180,256,284,285,286,287,300,333,334,339,341,342,345,346,352,353,356,357,366,367,368,371,372,375,381,382,383,385,391,393,394,406,417,431,435,442,447,471,477,491,499,517,521,525,529,541,542,543,545,549,553,557,564,565,566,568,571,574,575,579,583,585,590,593,595,596,600,604,605,607,608,609,611,614,619,620,627,631,635,638,641,642,644,652,656,657,661,662,663,665,667,669,678,679,680,681,684,689,690,692,697,699,700,703,704,709,710,711,715,736,762,778,799,825 +0410_00027 10,11,12,13,15,16,19,179,180,181,182,186,188,189,193,214,219,220,256,257,258,284,285,286,287,309,333,334,339,341,342,345,346,352,353,356,357,359,366,371,372,373,374,375,376,377,379,380,382,383,385,388,391,392,397,404,407,417,419,431,435,436,439,442,443,446,447,448,450,451,454,462,465,471,473,483,485,488,491,492,496,498,499,507,517,520,521,522,524,525,531,539,541,542,543,544,546,549,550,553,556,557,561,565,567,570,571,574,575,577,578,579,583,585,586,588,591,593,596,597,600,601,604,607,608,609,612,614,618,619,620,629,634,635,637,638,641,642,652,655,656,657,658,660,661,665,666,668,669,675,678,679,680,681,683,684,689,690,697,698,699,700,709,710,711,713,756,819 +0410_00028 10,11,12,15,16,19,20,144,146,147,284,285,286,287,300,333,339,341,345,346,352,353,366,375,391,392,394,421,440,444,452,536,537,541,570,580,593,603,612,614,644,646,647,657,686 +0410_00029 10,11,12,15,16,19,179,180,181,182,186,256,284,285,286,287,300,333,339,341,345,346,352,353,356,366,371,372,375,377,378,385,391,392,393,394,417,421,435,438,440,442,444,447,450,452,465,471,491,496,503,517,521,525,529,536,541,546,547,550,553,557,565,571,579,583,585,586,593,594,596,600,601,604,608,609,614,619,629,634,635,641,644,646,647,657,658,661,665,666,669,678,679,680,684 +0410_00030 10,11,12,13,15,19,20,21,144,150,179,180,181,182,183,186,190,193,200,256,284,285,286,287,333,334,335,336,339,340,341,342,345,346,347,352,353,356,357,366,367,371,372,375,381,382,383,385,391,392,406,417,421,431,435,441,442,444,447,453,471,477,491,499,517,521,525,541,542,543,545,549,553,557,565,566,568,571,574,575,579,583,585,590,593,595,596,600,604,605,607,608,609,614,615,619,620,621,623,627,631,633,635,638,641,642,652,656,657,661,663,665,667,669,678,679,680,681,683,684,689,690,691,692,697,698,699,700,701,702,703,704,709,710,711,712,713,715,736,756,757,762,777,778,780,798,799,801,819,820,822,825 +0410_00031 10,11,12,13,15,19,20,179,180,186,187,256,284,285,286,287,309,333,334,336,338,342,345,346,352,353,356,357,366,367,371,372,375,382,383,385,391,392,406,407,417,431,435,442,447,471,477,491,499,517,521,525,541,542,543,549,553,557,565,566,571,574,575,579,583,585,590,593,595,596,600,604,605,607,609,614,618,619,620,627,635,638,639,641,642,652,656,661,665,667,668,669,678,679,680,681,682,684,689,690,697,698,699,700,709,710,711,713,736,799,819,820 +0410_00032 10,11,12,13,15,19,20,21,144,146,147,179,180,181,182,186,256,284,285,286,287,333,334,336,339,340,341,342,345,346,347,352,353,356,357,366,367,371,372,375,381,385,391,392,406,417,421,431,435,441,442,444,447,453,471,491,494,517,521,525,536,541,549,553,554,557,565,571,574,575,579,580,581,582,583,585,593,595,596,598,600,604,605,609,614,615,619,620,624,635,638,639,640,641,642,643,656,657,661,665,667,669,672,673,678,679,680,681,684,685,689,690,692,693,696,697,698,699,703,704,705,708,709,710,711 +0410_00033 10,11,12,13,15,16,19,20,21,22,179,180,183,186,187,190,193,200,256,284,285,286,287,300,309,333,334,336,338,339,341,342,345,346,352,353,356,357,366,371,372,375,382,383,385,391,392,394,407,417,421,431,433,435,440,442,444,447,452,463,465,471,491,499,517,521,525,536,537,538,541,542,543,549,553,554,557,565,568,571,574,575,576,579,580,581,582,583,585,589,591,593,596,600,603,604,607,609,614,618,619,620,635,638,639,640,641,642,643,652,656,661,664,665,668,669,672,678,679,680,681,682,683,684,685,686,687,689,690,691,692,693,694,695,697,698,699,700,702,703,704,705,707,709,710,711,713,736,756,757,777,778,798,799,819,820 +0410_00034 10,11,12,15,16,19,20,34,144,146,147,179,180,256,257,258,284,285,286,287,294,300,302,306,333,334,341,345,352,353,354,356,357,358,359,371,372,375,377,378,382,384,385,388,394,396,415,417,419,421,424,431,432,435,438,440,442,443,444,447,450,452,455,458,460,465,466,471,484,491,494,499,503,515,517,521,524,525,531,532,533,536,539,540,542,546,547,549,550,553,554,556,557,559,560,565,571,574,575,579,580,581,583,585,593,594,596,600,601,602,604,607,608,609,619,620,622,624,625,634,635,638,639,641,644,652,653,661,665,666,669,672,674,678,679,680,684,709,726,789 +0410_00035 10,11,12,13,15,16,179,180,181,182,186,188,189,193,214,219,220,256,257,258,284,285,286,333,334,339,341,345,346,352,356,357,359,366,371,372,373,374,375,376,377,379,380,385,388,391,392,397,404,417,419,431,435,436,439,442,443,446,447,448,450,451,454,465,471,473,483,485,488,491,492,496,503,507,517,520,521,522,524,525,531,539,540,541,546,547,550,553,556,557,561,565,570,571,577,578,579,583,585,586,593,596,597,600,601,604,608,609,612,614,619,629,634,635,637,641,655,657,658,661,665,666,669,675,678,679,680,684,689,697,698,709,710,711,713,756,819 +0410_00036 10,11,12,13,15,16,19,20,21,22,179,180,183,186,187,190,193,200,256,284,285,286,287,300,309,333,334,336,338,339,340,341,342,345,346,347,352,353,356,357,366,367,371,372,375,382,383,385,391,392,394,407,417,421,431,433,435,440,442,444,447,452,463,465,471,491,499,517,521,525,536,537,538,541,542,543,549,553,554,557,565,568,571,572,574,575,576,579,580,581,582,583,585,589,591,593,596,600,603,604,607,609,614,618,619,620,635,638,639,640,641,642,643,652,656,661,664,665,668,669,672,678,679,680,681,682,683,684,685,686,687,689,690,691,692,693,694,695,697,698,699,700,702,703,704,705,707,709,710,711,713,736,756,757,777,778,798,799,804,819,820 +0410_00037 10,11,12,13,15,16,19,144,146,147,179,180,183,184,185,186,193,256,257,258,284,285,286,287,300,333,334,336,339,341,345,346,352,353,356,357,358,359,366,371,372,373,374,375,377,378,385,386,387,388,391,392,393,394,397,400,401,404,417,419,421,431,432,435,436,438,440,442,443,444,446,447,448,450,452,454,465,471,473,483,491,492,496,503,507,517,521,522,524,525,528,529,531,536,539,540,541,546,547,550,553,556,557,565,571,577,578,579,581,583,585,586,593,594,596,600,601,604,608,609,614,619,629,634,635,641,644,646,647,657,658,661,665,666,669,678,679,680,684,689,697,698,709,710,711,713,738,756,759,780,798,801,819,822 +0410_00038 10,11,12,15,16,17,19,20,144,146,147,179,181,182,256,257,258,259,284,285,286,287,333,341,352,353,356,358,359,360,366,374,375,376,377,378,379,380,382,385,387,388,389,390,391,392,397,398,404,417,419,421,432,438,439,440,442,443,444,448,450,451,452,454,465,473,483,485,486,488,492,494,495,496,500,505,507,520,522,524,531,536,537,539,541,546,548,550,554,556,561,570,573,581,586,594,597,602,603,612,614,622,625,629,637,646,647,648,651,655,658,674,675 +0410_00039 10,11,12,13,15,19,20,21,144,146,147,179,180,181,182,186,256,284,285,286,287,309,333,334,336,339,340,341,342,345,346,347,352,353,356,357,366,367,371,372,375,381,385,391,392,406,407,417,421,431,435,441,442,444,447,453,471,491,494,517,521,525,536,541,549,553,554,557,565,571,574,575,579,580,581,582,583,585,593,595,596,598,600,604,605,609,614,615,618,619,620,624,635,638,639,640,641,642,643,656,657,661,665,667,669,672,673,678,679,680,681,684,685,689,690,692,693,696,697,698,699,703,704,705,708,709,710,711 +0410_00040 10,11,12,13,15,19,20,179,180,186,187,256,284,285,286,287,309,333,334,336,338,342,345,346,352,353,356,357,366,367,371,372,375,382,383,385,391,392,406,407,417,431,435,442,447,471,477,491,499,517,521,525,541,542,543,549,553,557,565,566,571,574,575,579,583,585,590,593,595,596,600,604,605,607,608,609,614,618,619,620,627,635,638,639,641,642,652,656,661,665,667,669,678,679,680,681,684,689,690,697,698,699,700,709,710,711,713,715,778 +0410_00041 10,11,12,13,15,16,19,179,180,181,182,186,187,193,256,258,284,285,286,287,333,334,339,341,345,346,352,353,356,357,366,371,372,375,377,378,385,391,392,417,421,431,435,438,440,442,444,447,450,452,465,471,491,496,503,517,521,525,536,541,546,547,550,553,557,565,571,579,583,585,586,593,594,596,600,601,604,608,609,614,619,629,634,635,641,646,647,657,658,661,665,666,669,678,679,680,684,689,697,709,710,711 +0410_00042 10,11,12,19,20,31,34,35,179,180,186,187,256,258,284,285,287,294,315,333,345,347,353,354,356,367,371,372,375,384,385,408,412,417,426,435,442,447,457,471,491,517,521,525,532,533,553,557,565,571,579,583,585,596,600,604,609,619,635,641,661,665,669,678,679,680 +0410_00043 10,11,12,13,15,19,20,179,180,186,187,256,258,284,285,286,287,300,309,333,334,339,340,341,342,345,346,347,352,353,356,357,366,367,371,372,375,382,383,385,386,391,393,394,406,407,417,431,435,442,447,471,477,491,499,517,521,525,529,541,542,543,549,553,557,565,566,567,568,571,572,574,575,579,583,585,590,595,596,600,604,605,607,609,614,615,619,620,621,627,633,635,638,639,641,642,644,652,656,657,660,661,663,664,665,667,669,678,679,680,681,689,690,697,699,700,709,710,711,713,736,756,757,799,819,820 +0410_00044 10,11,12,13,15,19,179,180,186,187,214,220,256,258,284,285,286,287,333,334,342,345,346,347,352,353,356,357,366,367,371,372,375,382,383,385,391,392,406,417,431,435,442,447,471,477,491,499,517,521,525,541,542,543,549,553,557,565,566,571,574,575,579,583,585,590,595,596,600,604,605,607,609,614,615,619,620,621,627,633,635,638,641,642,652,656,661,665,667,669,678,679,680,681,689,690,697,698,699,700,709,710,711,713,756,757,819,820 +0410_00045 10,11,12,13,15,19,20,21,116,117,144,150,179,180,181,182,183,186,187,193,194,200,207,256,284,285,286,287,309,333,334,335,336,338,339,340,341,342,345,346,347,352,353,356,357,366,367,371,372,375,382,383,385,391,392,406,407,417,431,435,442,447,471,477,491,499,517,521,525,541,542,543,545,549,553,557,565,566,568,571,574,575,579,583,585,590,591,593,595,596,600,604,605,607,608,609,614,615,618,619,620,621,627,631,632,633,635,638,640,641,642,652,656,657,661,663,664,665,667,668,669,678,679,680,681,682,683,684,689,690,691,692,697,698,699,700,701,702,703,704,709,710,711,712,713,715,736,756,757,762,777,778,780,798,799,801,819,820,822,825 +0410_00046 10,11,12,15,16,19,20,179,180,181,182,186,256,284,285,286,287,300,333,334,335,345,352,353,356,357,366,371,372,375,376,385,391,393,394,417,421,431,435,440,442,444,447,452,471,491,517,521,525,529,536,541,553,557,561,565,571,579,580,581,583,585,589,593,594,596,598,600,604,608,609,614,619,635,637,641,647,648,655,661,665,669,678,679,680,684,685,689,693,697,698,705,709,710,711,712,713 +0410_00047 10,11,12,13,15,19,20,21,34,144,145,179,180,228,229,284,285,286,287,294,309,333,334,335,336,340,342,345,346,347,350,352,353,354,366,367,369,375,381,391,392,406,407,413,417,421,433,435,441,442,444,447,453,491,508,517,536,541,557,572,580,583,615,618,638,641,642,657,659,680,681,682,685,687,689,690,693,694,697,698,699,700,705,706,709,710,711,712,713,777,798,819,861 +0410_00048 10,11,12,13,15,16,179,180,186,187,214,219,220,256,258,284,285,286,333,334,341,345,346,352,356,357,366,371,372,375,377,378,385,391,392,417,431,435,438,442,447,450,465,471,491,496,503,517,521,525,541,546,547,550,553,557,565,571,578,579,583,585,586,593,594,596,600,601,604,608,609,614,619,629,634,635,641,657,658,661,665,666,669,678,679,680,684,689,697,698,709,710,711,759,822 +0410_00049 10,11,12,13,14,15,19,20,21,22,23,179,182,186,189,193,196,284,285,286,287,309,333,334,336,338,339,340,341,342,345,346,347,348,352,353,366,367,368,375,381,391,392,406,407,417,421,431,433,435,437,441,442,444,447,449,453,491,517,525,536,541,554,557,564,565,567,568,572,580,582,583,593,600,611,614,615,616,618,638,639,640,641,642,643,660,661,662,663,664,665,672,673,679,680,681,682,685,687,689,690,691,693,694,697,698,699,701,702,705,706,709,710,711 +0410_00050 10,11,12,13,15,19,179,180,186,187,256,258,284,285,286,287,333,334,335,339,341,342,345,346,352,353,356,357,366,371,372,375,385,391,392,417,421,431,433,435,442,444,447,471,491,517,521,525,536,541,553,557,565,571,579,580,583,585,593,596,598,600,604,609,614,619,635,641,661,665,669,678,679,680,684,685,686,689,693,697,698,705,709,710,711,712,713 +0410_00051 10,11,12,15,16,17,18,19,20,21,34,35,130,132,133,144,146,147,151,153,154,179,184,185,256,257,258,259,284,285,286,287,294,300,301,309,333,334,339,341,345,346,350,352,353,354,359,366,369,374,375,376,380,381,390,391,392,393,394,397,407,413,417,419,421,422,423,431,438,440,441,442,443,444,448,450,451,452,453,454,468,480,481,487,488,490,492,497,505,508,516,518,520,522,525,529,536,537,540,541,554,561,567,570,574,581,587,597,603,612,614,620,644,645,646,647,655,657,659,660,668,672 +0410_00052 10,11,12,13,15,179,180,186,187,214,218,256,258,284,285,286,333,334,345,346,352,356,357,366,371,372,375,385,391,392,417,431,435,442,447,471,491,517,521,525,541,553,557,565,571,579,583,585,596,600,604,609,614,619,635,641,661,665,669,678,679,680,689,697,698,709,710,711,713,756,819 +0410_00053 10,11,12,13,15,179,180,186,187,214,218,256,258,284,285,286,300,333,334,345,346,352,356,357,366,371,372,375,385,391,393,394,417,431,435,442,447,471,491,517,521,525,529,541,553,557,565,571,579,583,585,596,600,604,609,614,619,635,641,644,661,665,669,678,679,680,689,697,698,709,710,711,713,756,819 +0410_00054 10,11,12,15,19,20,21,144,150,179,180,181,182,186,256,257,258,284,285,286,287,309,333,334,341,342,345,346,352,353,356,357,358,359,366,367,368,371,372,373,374,375,377,378,381,382,383,385,386,387,388,391,392,397,398,404,406,407,417,419,421,431,432,433,435,436,438,441,442,443,444,446,447,448,450,453,454,465,471,473,477,483,491,492,494,496,499,503,507,521,522,524,525,531,536,539,540,541,542,543,545,546,547,549,550,553,554,556,557,564,565,566,568,571,574,575,577,578,579,580,581,582,583,585,586,589,590,593,595,596,598,601,604,605,607,608,609,611,614,618,619,620,624,625,627,629,631,634,635,638,639,641,642,643,652,653,656,657,658,661,662,663,665,666,667,668,669,672,673,674,678,679,680,681,683,684,685,687,689,690,692,693,694,696,697,698,699,700,703,704,705,706,708,709,710,711,715,722,736,743,759,762,778,785,799,806,822,825 +0410_00055 10,11,12,15,19,20,21,22,34,144,147,151,154,179,182,284,285,287,300,306,333,340,342,345,347,353,367,375,381,406,459,460,564,568,583,611,615,638,640,662,663,680,681,682,690,691,701,702 +0410_00056 10,11,12,13,15,16,19,20,34,144,146,147,179,180,181,182,186,256,257,258,259,260,284,285,286,287,294,300,333,334,341,342,345,346,350,352,353,354,356,357,358,359,366,367,369,371,372,373,374,375,376,377,378,380,382,383,385,387,388,390,391,393,394,397,400,401,404,406,413,415,417,419,431,432,435,436,438,442,443,446,447,448,450,451,454,458,465,466,469,471,473,474,476,477,479,483,485,486,488,489,490,491,492,496,499,500,503,505,507,508,517,520,521,522,524,525,528,531,539,540,541,542,543,546,547,548,549,550,553,556,557,561,565,566,570,571,573,574,575,577,578,579,583,585,586,587,590,593,595,596,597,600,601,604,605,607,608,609,612,614,619,620,627,629,634,635,637,638,639,641,642,644,652,653,655,656,657,658,661,665,666,667,669,675,678,679,680,681,683,684,690,692,703,704,709,710,711,722,743,771,785,806,834 +0410_00057 10,11,12,13,14,15,16,19,20,21,22,179,182,186,189,284,285,286,287,309,333,334,336,338,339,340,341,342,345,346,347,348,352,353,366,367,368,375,381,391,392,406,407,421,441,444,453,536,541,564,567,568,572,580,582,583,593,611,614,615,618,638,639,640,643,657,660,662,663,664,680,681,682,683,684,685,689,690,691,692,693,694,697,698,699,700,701,702,703,705,706,709,710,711 +0410_00058 10,11,12,13,14,15,19,20,21,22,179,182,186,189,284,285,286,287,309,333,334,336,338,339,340,341,342,345,346,347,348,352,353,366,367,368,375,381,391,392,406,407,421,433,441,444,453,536,541,564,567,568,572,580,582,583,593,611,614,615,618,638,639,640,643,660,662,663,664,680,681,682,685,687,689,690,691,693,694,697,698,699,700,701,702,705,706,709,710,711 +0410_00059 10,11,12,13,19,20,21,144,145,179,180,183,186,187,193,284,285,287,309,333,334,335,336,338,342,345,347,353,367,375,407,417,421,431,433,435,442,444,447,463,491,525,536,538,554,557,572,580,583,600,618,638,640,641,661,672,679,680,681,685,687,689,690,693,695,697,698,699,700,705,707,709,710,711,712,713,777,798,819,840,841,861,862 +0410_00060 10,11,12,15,16,19,179,180,186,187,214,219,220,256,258,284,285,286,287,300,333,334,341,345,352,356,357,371,372,376,377,378,385,391,392,394,417,421,431,435,438,442,447,450,452,465,471,491,496,503,517,521,525,546,547,550,553,557,561,565,571,578,579,583,585,586,593,596,600,601,604,608,609,614,619,629,634,635,641,646,655,657,658,661,665,666,669,675,678,679,680,684,689,709,710,711,759,822 +0410_00061 10,11,12,15,16,19,20,179,180,186,187,214,219,220,256,258,284,285,286,287,300,302,333,334,341,345,346,352,353,356,357,366,371,372,377,378,385,391,393,394,396,402,417,419,421,424,431,432,435,438,440,442,443,444,447,450,452,454,455,456,465,471,491,496,503,515,517,521,525,537,539,546,547,550,553,556,557,559,565,570,571,577,579,583,585,586,593,596,600,601,604,608,609,612,614,619,629,634,635,641,644,646,657,658,661,665,666,669,678,679,680,684,689,697,698,709,710,711,729,738,759,792,801,822 +0410_00062 10,11,12,13,19,20,21,144,145,179,180,183,186,187,193,284,285,287,309,333,334,335,336,338,340,342,345,347,353,367,375,407,417,421,431,433,435,442,444,447,463,491,525,536,538,554,557,572,580,583,600,618,638,640,641,661,672,679,680,681,682,685,689,690,693,694,697,698,699,700,705,706,709,710,711,712,713,777,778,798,799,819,820,840,841,861,862 +0410_00063 10,11,12,13,19,20,21,144,145,179,180,183,186,187,193,284,285,287,309,333,334,335,336,338,340,342,345,347,353,367,375,407,417,421,431,433,435,442,444,447,463,491,517,525,536,538,554,557,572,580,583,600,618,638,640,641,661,672,673,679,680,681,682,685,689,690,693,694,697,698,699,700,705,706,709,710,711,712,713,777,778,798,799,819,820,840,841,861,862 +0410_00064 10,11,12,13,19,20,179,180,186,187,256,258,284,285,287,309,333,334,336,342,345,353,356,357,371,372,375,381,385,407,417,421,431,433,435,441,442,444,447,453,471,491,494,517,521,525,536,553,554,557,565,571,579,580,583,585,596,598,600,604,609,618,619,624,635,638,641,642,656,661,665,669,672,673,678,679,680,681,685,689,690,693,697,698,699,700,705,709,710,711,713,735,798 +0410_00065 10,11,12,13,15,16,17,19,20,144,146,147,179,180,186,187,256,257,258,260,284,285,286,287,300,301,309,333,334,336,339,341,345,346,352,353,356,357,359,360,366,371,372,375,376,380,381,385,390,391,392,399,407,417,419,421,423,431,435,439,440,441,442,443,444,447,451,452,453,465,471,487,491,516,517,518,521,523,525,531,536,537,539,541,550,553,556,557,565,567,571,577,579,580,583,585,593,596,600,603,604,608,609,614,618,619,629,634,635,638,641,646,647,657,660,661,665,669,678,679,680,684,685,689,697,698,709,710,711,713,714,756,777,819 +0410_00066 10,11,12,13,19,20,144,145,179,180,183,186,187,193,284,285,287,333,334,335,336,342,345,353,375,417,421,431,433,435,442,444,447,491,525,536,554,557,580,583,600,641,661,672,679,680,685,689,693,697,698,705,709,710,711,712,713,777,798,819,840,861 +0410_00067 10,11,12,13,19,20,21,179,180,183,185,186,193,256,284,285,287,309,333,334,336,338,342,345,353,356,357,371,372,375,381,382,383,385,406,407,417,421,431,435,441,442,444,447,453,471,477,491,494,499,521,525,536,542,543,549,553,554,557,565,566,571,574,575,576,579,580,582,583,585,590,591,595,596,598,600,604,605,607,609,615,618,619,620,621,624,626,627,633,635,638,640,641,642,643,652,654,656,661,665,667,668,669,672,678,679,680,681,685,689,690,691,693,694,697,698,699,700,701,702,705,706,709,710,711,713,714,715,735,736,741,756,757,777,778,798,799,804,819,820 +0410_00068 10,11,12,13,19,20,21,179,182,183,186,190,193,284,285,287,309,333,334,335,336,340,342,345,347,353,367,375,381,406,407,417,421,431,435,441,442,444,447,453,491,517,525,536,557,565,572,580,582,583,600,615,618,638,640,641,642,643,661,665,679,680,681,685,689,690,693,694,697,698,699,700,705,706,709,710,711,712,713 diff --git a/processed_data/0410/0410_fingerprints_pubchem_isomeric_success.tsv b/processed_data/0410/0410_fingerprints_pubchem_isomeric_success.tsv new file mode 100644 index 000000000..e67b97b54 --- /dev/null +++ b/processed_data/0410/0410_fingerprints_pubchem_isomeric_success.tsv @@ -0,0 +1,69 @@ +id bits.on +0410_00001 10,11,15,16,17,284,286,300,366,375,376,391,392,394,419,451,454,488,489,520,541,561 +0410_00002 10,11,12,15,19,20,179,180,256,284,285,286,287,300,333,334,339,341,342,345,346,347,352,353,356,357,366,367,371,372,375,382,383,385,394,406,417,431,435,442,447,471,477,491,499,521,525,529,542,543,545,549,553,557,565,566,568,571,574,575,576,579,583,585,590,593,595,596,600,604,605,607,608,609,615,619,620,621,627,631,633,635,638,640,641,642,644,652,654,656,661,663,665,667,669,678,679,680,681,682,683,684,689,690,691,692,697,699,700,701,702,704,709,710,711,715,720,736,741,757,762,778,783,799,804,820,825 +0410_00003 10,11,12,13,15,19,20,144,150,179,180,181,182,183,186,190,193,200,256,284,285,286,287,309,333,334,335,336,339,340,341,342,345,346,347,352,353,356,357,366,367,371,372,375,382,383,385,391,392,406,407,417,431,435,442,447,471,477,491,499,517,521,525,541,542,543,545,549,553,557,565,566,568,571,572,574,575,579,583,585,590,591,593,595,596,600,604,605,607,608,609,614,615,618,619,620,621,627,631,632,633,635,638,641,642,652,656,657,661,663,664,665,667,668,669,678,679,680,681,683,684,689,690,691,692,697,698,699,700,702,703,704,709,710,711,712,713,715,736,756,757,762,777,778,780,798,799,801,819,820,822,825 +0410_00004 10,11,12,15,19,179,180,256,284,285,286,287,300,309,333,334,339,340,341,342,345,346,347,352,353,356,357,366,367,371,372,375,385,394,407,417,431,435,442,447,471,491,517,521,525,529,549,553,557,565,567,571,572,574,575,579,583,585,593,596,600,604,608,609,618,619,620,635,638,641,642,644,656,661,665,668,669,678,679,680,681,684,689,690,697,699,709,710,711 +0410_00005 10,11,12,13,15,16,19,20,21,34,130,132,133,144,146,147,179,180,256,284,285,286,287,294,300,309,333,334,339,341,342,345,346,350,352,353,354,356,357,366,369,371,372,375,381,382,383,385,391,392,393,394,407,413,417,421,431,435,440,441,442,444,447,452,453,465,471,490,491,499,508,517,521,525,529,536,537,541,542,543,549,550,553,557,565,567,570,571,574,575,579,580,581,583,585,587,591,593,596,598,600,603,604,607,608,609,612,614,618,619,620,634,635,638,641,642,644,646,647,652,656,657,659,660,661,665,668,669,678,679,680,681,684,685,689,690,692,693,697,704,705,709,710,711,715,778 +0410_00006 10,11,12,15,19,20,179,180,256,284,285,286,287,300,309,333,334,339,340,341,342,345,346,347,352,353,356,357,366,367,371,372,375,382,383,385,391,393,394,406,407,417,431,435,442,447,471,477,491,499,517,521,525,529,541,542,543,549,553,557,565,566,567,568,571,572,574,575,579,583,585,590,595,596,600,604,605,607,609,614,615,619,620,621,627,633,635,638,639,641,642,644,652,656,657,660,661,663,664,665,667,669,678,679,680,681,689,690,697,699,709,710,711,715,778 +0410_00007 10,11,12,15,16,19,20,179,180,256,284,285,286,287,300,309,333,334,339,340,341,342,345,346,347,352,353,356,357,366,367,371,372,375,382,383,385,391,393,394,406,407,417,421,431,435,440,442,444,447,452,471,477,491,499,517,521,525,529,536,541,542,543,549,553,557,565,566,567,568,571,572,574,575,579,580,583,585,590,593,595,596,598,600,604,605,607,608,609,614,615,619,620,621,627,633,635,638,639,641,642,644,652,656,657,660,661,663,664,665,667,669,678,679,680,681,684,685,689,690,693,697,705,709,710,711,715,778 +0410_00008 10,11,12,15,16,17,19,20,34,144,147,256,257,284,285,286,287,294,300,302,333,342,345,346,350,352,353,354,356,366,369,371,372,375,376,382,385,391,392,393,394,396,402,406,410,413,417,421,424,433,435,442,444,446,447,450,455,456,465,471,477,491,494,499,503,508,517,521,525,529,536,537,541,542,543,549,550,553,554,557,561,565,566,567,571,574,575,579,580,583,585,587,590,593,595,596,598,600,603,604,605,607,608,609,614,615,616,620,621,624,627,629,633,634,635,637,638,641,642,644,652,655,656,659,660,661,665,667,669,672,673,678,679,680,681,684,685,692,696,703 +0410_00009 10,11,12,15,16,17,34,144,146,147,256,257,284,285,286,294,300,333,341,345,346,350,352,354,356,358,359,366,369,374,375,376,377,380,388,390,391,393,394,397,400,401,404,413,417,419,420,432,438,442,443,448,450,451,454,473,483,485,486,488,489,492,496,500,505,507,508,520,522,524,525,528,529,539,540,541,546,548,561,570,573,586,587,597,612,614,637,644,655,658,659,675 +0410_00010 10,11,12,15,19,179,180,256,284,285,286,287,300,309,333,334,339,340,341,342,345,346,347,352,353,356,357,366,367,371,372,375,385,391,393,394,407,417,431,435,442,447,471,491,517,521,525,529,541,549,553,557,565,567,571,572,574,575,579,583,585,593,596,600,604,608,609,614,618,619,620,635,638,641,642,644,656,660,661,665,668,669,678,679,680,681,684,689,690,697,699,709,710,711 +0410_00011 10,11,12,13,15,16,19,20,21,34,130,132,133,179,180,184,185,186,256,284,285,286,287,294,300,309,333,334,339,341,345,346,350,352,353,354,356,357,366,369,371,372,375,381,385,391,392,393,394,407,413,417,421,431,435,438,440,441,442,444,447,450,452,453,465,471,490,491,508,517,521,525,529,536,537,541,550,553,554,557,565,567,570,571,574,579,580,581,583,585,587,593,596,598,600,603,604,608,609,612,614,619,620,634,635,641,644,646,647,657,659,660,661,665,668,669,672,678,679,680,684,685,689,693,697,705,709,710,711 +0410_00012 10,11,12,13,15,16,19,20,21,34,130,132,133,179,180,184,185,186,256,284,285,286,287,294,300,309,333,334,339,341,342,345,346,350,352,353,354,356,357,366,369,371,372,375,381,382,383,385,391,392,393,394,407,413,417,421,431,435,438,440,441,442,444,447,450,452,453,465,471,490,491,499,508,517,521,525,529,536,537,541,542,543,549,550,553,554,557,565,567,570,571,574,575,579,580,581,583,585,587,591,593,596,598,600,603,604,607,608,609,612,614,618,619,620,634,635,638,641,642,644,646,647,652,656,657,659,660,661,665,668,669,672,678,679,680,681,684,685,689,690,692,693,697,704,705,709,710,711,715,778 +0410_00013 10,11,12,13,15,19,20,144,150,179,180,181,182,183,186,190,193,200,256,284,285,286,287,309,333,334,335,336,339,340,341,342,345,346,347,352,353,356,357,366,367,371,372,375,382,383,385,391,392,406,407,417,431,435,442,447,471,477,491,499,517,521,525,541,542,543,545,549,553,557,565,566,568,571,572,574,575,579,583,585,590,593,595,596,600,604,605,607,608,609,614,615,618,619,620,621,627,631,633,635,638,641,642,652,656,657,661,663,664,665,667,668,669,678,679,680,681,683,684,689,690,691,692,697,698,699,700,701,702,703,704,709,710,711,712,713,715,736,756,757,762,777,778,780,798,799,801,819,820,822,825 +0410_00014 10,11,12,13,15,19,20,21,144,150,179,180,181,182,183,186,187,193,200,256,284,285,286,287,309,333,334,335,338,339,340,341,342,345,346,347,352,353,356,357,366,367,371,372,375,382,383,385,391,392,406,407,417,421,431,433,435,442,444,447,463,471,477,491,499,517,521,525,536,538,541,542,543,545,549,553,557,565,566,567,568,571,574,575,579,580,583,585,590,593,595,596,600,604,605,606,607,608,609,614,615,618,619,620,621,627,631,633,635,638,640,641,642,652,656,657,660,661,663,665,667,669,678,679,680,681,682,683,684,685,687,689,690,691,692,693,694,696,697,698,699,700,701,702,703,704,705,706,708,709,710,711,712,713,715,736,756,757,762,777,778,780,798,799,801,804,819,820,822,825,827 +0410_00015 10,11,12,13,15,19,20,21,144,150,179,180,181,182,183,186,190,193,200,256,284,285,286,287,309,333,334,335,336,339,340,341,342,345,346,347,352,353,356,357,366,367,371,372,375,381,382,383,385,391,392,406,407,417,421,431,435,441,442,444,447,453,471,477,491,499,517,521,525,541,542,543,545,549,553,557,565,566,568,571,574,575,579,583,585,590,591,593,595,596,600,604,605,607,608,609,614,615,618,619,620,621,627,631,632,633,635,638,641,642,652,656,657,661,663,664,665,667,668,669,678,679,680,681,683,684,689,690,691,692,697,698,699,700,701,702,703,704,709,710,711,712,713,715,736,756,757,762,777,778,780,798,799,801,819,820,822,825 +0410_00016 10,11,12,13,15,16,17,34,144,147,179,180,181,182,186,214,219,220,256,257,258,284,285,286,294,300,333,334,341,345,346,352,354,356,357,366,371,372,375,376,377,378,384,385,391,392,393,394,413,417,419,422,431,435,438,439,442,443,447,450,451,454,465,471,472,481,488,490,491,496,501,503,508,509,512,514,517,520,521,525,532,533,539,541,546,547,548,550,553,556,557,565,570,571,577,578,579,583,585,586,587,593,594,596,597,600,601,604,608,609,612,614,619,629,634,635,641,644,657,658,659,661,665,666,669,678,679,680,684,709,710,771,834 +0410_00017 10,11,12,15,179,180,256,284,285,286,300,333,334,339,341,345,346,352,356,357,366,371,372,375,385,394,417,431,435,442,447,471,491,517,521,525,529,553,557,565,571,579,583,585,593,596,600,604,608,609,619,635,641,644,661,665,669,678,679,680,684,689,697,709,710,711 +0410_00018 10,11,12,15,179,180,256,284,285,286,300,333,334,339,341,345,346,352,356,357,366,371,372,375,385,391,393,394,417,431,435,442,447,471,491,517,521,525,529,541,553,557,565,571,579,583,585,593,596,600,604,608,609,614,619,635,641,644,661,665,669,678,679,680,684,689,697,709,710,711 +0410_00019 10,11,12,15,16,17,19,20,179,180,181,182,186,256,257,258,284,285,286,287,300,333,334,342,345,346,352,353,356,357,359,366,367,371,372,373,374,375,376,377,379,380,382,383,385,388,390,391,394,397,404,406,417,419,431,435,436,439,442,443,446,447,448,450,451,454,465,471,473,477,483,485,488,491,492,496,499,505,507,520,521,522,524,525,531,539,541,542,543,545,546,549,550,553,556,557,561,565,566,568,571,573,574,575,576,577,579,583,585,586,590,593,594,595,596,597,600,602,604,605,607,609,614,619,620,622,627,629,631,635,637,638,640,641,642,652,654,655,656,658,661,663,665,666,667,669,675,678,679,680,681,684,689,690,691,697,698,699,700,701,702,709,710,711,715,736,741,762,778,799,804,825 +0410_00020 10,11,12,15,19,20,144,150,179,180,256,284,285,286,287,300,333,334,339,341,342,345,346,352,353,356,357,366,367,368,371,372,375,381,382,383,385,394,406,417,431,435,442,447,471,477,491,499,517,521,525,529,542,543,545,549,553,557,564,565,566,568,571,574,575,579,583,585,590,593,595,596,600,604,605,607,608,609,611,619,620,627,631,635,638,641,642,644,652,656,661,662,663,665,667,669,678,679,680,681,684,689,690,692,697,699,700,704,709,710,711,715,736,762,778,799,825 +0410_00021 10,11,12,15,19,20,144,150,179,180,256,284,285,286,287,300,333,334,339,341,342,345,346,352,353,356,357,366,367,368,371,372,375,381,382,383,385,391,393,394,406,417,431,435,442,447,471,477,491,499,517,521,525,529,541,542,543,545,549,553,557,564,565,566,568,571,574,575,579,583,585,590,593,595,596,600,604,605,607,608,609,611,614,619,620,627,631,635,638,641,642,644,652,656,661,662,663,665,667,669,678,679,680,681,684,689,690,692,697,699,700,703,704,709,710,711,715,736,762,778,799,825 +0410_00022 10,11,15,16,17,19,20,21,144,146,147,256,257,284,285,286,287,300,302,345,346,347,352,353,359,360,366,367,371,373,374,375,376,377,379,380,381,388,390,391,392,394,396,397,398,402,404,406,417,419,421,424,436,439,443,446,447,448,450,451,452,453,454,455,456,462,473,483,485,486,488,492,496,500,503,505,507,515,520,522,540,541,547,548,559,560,561,567,570,573,597,612,613,616,637,649,655,657,660,675 +0410_00023 10,11,12,15,19,20,179,180,256,284,285,286,287,300,309,333,341,342,345,352,353,356,371,372,375,377,378,382,383,385,391,393,394,407,417,421,435,438,440,442,444,447,450,452,465,471,491,496,499,503,517,521,525,542,543,546,547,549,550,553,557,565,571,574,575,579,583,585,586,591,593,596,600,601,604,607,608,609,614,618,619,620,629,634,635,638,641,642,644,646,652,656,657,658,661,665,666,668,669,678,679,680,681,683,684,690,722,785 +0410_00024 10,11,15,16,19,20,144,146,147,256,257,284,285,286,287,302,309,345,346,347,352,353,359,360,366,367,371,373,374,375,376,377,379,380,388,390,391,392,396,397,398,402,404,407,417,419,424,436,439,443,446,447,448,450,451,454,455,456,473,483,485,486,488,492,496,500,503,505,507,515,520,522,540,541,547,548,559,561,567,570,572,573,597,612,637,649,655,657,660,675 +0410_00025 10,11,12,15,16,19,179,180,256,284,285,286,287,300,333,334,341,345,346,352,353,356,357,366,371,372,375,377,378,385,391,392,393,394,417,421,431,435,438,440,442,444,447,450,452,465,471,491,496,517,521,525,537,541,546,550,553,557,565,570,571,579,583,585,586,593,596,600,601,603,604,608,609,612,614,619,629,634,635,641,644,646,657,658,661,665,666,669,678,679,680,684,689,698,709,710,711,735,759,798,822 +0410_00026 10,11,12,15,19,20,144,150,179,180,256,284,285,286,287,300,333,334,339,341,342,345,346,352,353,356,357,366,367,368,371,372,375,381,382,383,385,391,393,394,406,417,431,435,442,447,471,477,491,499,517,521,525,529,541,542,543,545,549,553,557,564,565,566,568,571,574,575,579,583,585,590,593,595,596,600,604,605,607,608,609,611,614,619,620,627,631,635,638,641,642,644,652,656,657,661,662,663,665,667,669,678,679,680,681,684,689,690,692,697,699,700,703,704,709,710,711,715,736,762,778,799,825 +0410_00027 10,11,12,13,15,16,19,179,180,181,182,186,188,189,193,214,219,220,256,257,258,284,285,286,287,309,333,334,339,341,342,345,346,352,353,356,357,359,366,371,372,373,374,375,376,377,379,380,382,383,385,388,391,392,397,404,407,417,419,431,435,436,439,442,443,446,447,448,450,451,454,462,465,471,473,483,485,488,491,492,496,498,499,507,517,520,521,522,524,525,531,539,541,542,543,544,546,549,550,553,556,557,561,565,567,570,571,574,575,577,578,579,583,585,586,588,591,593,596,597,600,601,604,607,608,609,612,614,618,619,620,629,634,635,637,638,641,642,652,655,656,657,658,660,661,665,666,668,669,675,678,679,680,681,683,684,689,690,697,698,699,700,709,710,711,713,756,819 +0410_00028 10,11,12,15,16,19,20,144,146,147,284,285,286,287,300,333,339,341,345,346,352,353,366,375,391,392,394,421,440,444,452,536,537,541,570,580,593,603,612,614,644,646,647,657,686 +0410_00029 10,11,12,15,16,19,179,180,181,182,186,256,284,285,286,287,300,333,339,341,345,346,352,353,356,366,371,372,375,377,378,385,391,392,393,394,417,421,435,438,440,442,444,447,450,452,465,471,491,496,503,517,521,525,529,536,541,546,547,550,553,557,565,571,579,583,585,586,593,594,596,600,601,604,608,609,614,619,629,634,635,641,644,646,647,657,658,661,665,666,669,678,679,680,684 +0410_00030 10,11,12,13,15,19,20,21,144,150,179,180,181,182,183,186,190,193,200,256,284,285,286,287,333,334,335,336,339,340,341,342,345,346,347,352,353,356,357,366,367,371,372,375,381,382,383,385,391,392,406,417,421,431,435,441,442,444,447,453,471,477,491,499,517,521,525,541,542,543,545,549,553,557,565,566,568,571,574,575,579,583,585,590,593,595,596,600,604,605,607,608,609,614,615,619,620,621,623,627,631,633,635,638,641,642,652,656,657,661,663,665,667,669,678,679,680,681,683,684,689,690,691,692,697,698,699,700,701,702,703,704,709,710,711,712,713,715,736,756,757,762,777,778,780,798,799,801,819,820,822,825 +0410_00031 10,11,12,13,15,19,20,179,180,186,187,256,284,285,286,287,309,333,334,336,338,342,345,346,352,353,356,357,366,367,371,372,375,382,383,385,391,392,406,407,417,431,435,442,447,471,477,491,499,517,521,525,541,542,543,549,553,557,565,566,571,574,575,579,583,585,590,593,595,596,600,604,605,607,609,614,618,619,620,627,635,638,639,641,642,652,656,661,665,667,668,669,678,679,680,681,682,684,689,690,697,698,699,700,709,710,711,713,736,799,819,820 +0410_00032 10,11,12,13,15,19,20,21,144,146,147,179,180,181,182,186,256,284,285,286,287,333,334,336,339,340,341,342,345,346,347,352,353,356,357,366,367,371,372,375,381,385,391,392,406,417,421,431,435,441,442,444,447,453,471,491,494,517,521,525,536,541,549,553,554,557,565,571,574,575,579,580,581,582,583,585,593,595,596,598,600,604,605,609,614,615,619,620,624,635,638,639,640,641,642,643,656,657,661,665,667,669,672,673,678,679,680,681,684,685,689,690,692,693,696,697,698,699,703,704,705,708,709,710,711 +0410_00033 10,11,12,13,15,16,19,20,21,22,179,180,183,186,187,190,193,200,256,284,285,286,287,300,309,333,334,336,338,339,341,342,345,346,352,353,356,357,366,371,372,375,382,383,385,391,392,394,407,417,421,431,433,435,440,442,444,447,452,463,465,471,491,499,517,521,525,536,537,538,541,542,543,549,553,554,557,565,568,571,574,575,576,579,580,581,582,583,585,589,591,593,596,600,603,604,607,609,614,618,619,620,635,638,639,640,641,642,643,652,656,661,664,665,668,669,672,678,679,680,681,682,683,684,685,686,687,689,690,691,692,693,694,695,697,698,699,700,702,703,704,705,707,709,710,711,713,736,756,757,777,778,798,799,819,820 +0410_00034 10,11,12,15,16,19,20,34,144,146,147,179,180,256,257,258,284,285,286,287,294,300,302,306,333,334,341,345,352,353,354,356,357,358,359,371,372,375,377,378,382,384,385,388,394,396,415,417,419,421,424,431,432,435,438,440,442,443,444,447,450,452,455,458,460,465,466,471,484,491,494,499,503,515,517,521,524,525,531,532,533,536,539,540,542,546,547,549,550,553,554,556,557,559,560,565,571,574,575,579,580,581,583,585,593,594,596,600,601,602,604,607,608,609,619,620,622,624,625,634,635,638,639,641,644,652,653,661,665,666,669,672,674,678,679,680,684,709,726,789 +0410_00035 10,11,12,13,15,16,179,180,181,182,186,188,189,193,214,219,220,256,257,258,284,285,286,333,334,339,341,345,346,352,356,357,359,366,371,372,373,374,375,376,377,379,380,385,388,391,392,397,404,417,419,431,435,436,439,442,443,446,447,448,450,451,454,465,471,473,483,485,488,491,492,496,503,507,517,520,521,522,524,525,531,539,540,541,546,547,550,553,556,557,561,565,570,571,577,578,579,583,585,586,593,596,597,600,601,604,608,609,612,614,619,629,634,635,637,641,655,657,658,661,665,666,669,675,678,679,680,684,689,697,698,709,710,711,713,756,819 +0410_00036 10,11,12,13,15,16,19,20,21,22,179,180,183,186,187,190,193,200,256,284,285,286,287,300,309,333,334,336,338,339,340,341,342,345,346,347,352,353,356,357,366,367,371,372,375,382,383,385,391,392,394,407,417,421,431,433,435,440,442,444,447,452,463,465,471,491,499,517,521,525,536,537,538,541,542,543,549,553,554,557,565,568,571,572,574,575,576,579,580,581,582,583,585,589,591,593,596,600,603,604,607,609,614,618,619,620,635,638,639,640,641,642,643,652,656,661,664,665,668,669,672,678,679,680,681,682,683,684,685,686,687,689,690,691,692,693,694,695,697,698,699,700,702,703,704,705,707,709,710,711,713,736,756,757,777,778,798,799,804,819,820 +0410_00037 10,11,12,13,15,16,19,144,146,147,179,180,183,184,185,186,193,256,257,258,284,285,286,287,300,333,334,336,339,341,345,346,352,353,356,357,358,359,366,371,372,373,374,375,377,378,385,386,387,388,391,392,393,394,397,400,401,404,417,419,421,431,432,435,436,438,440,442,443,444,446,447,448,450,452,454,465,471,473,483,491,492,496,503,507,517,521,522,524,525,528,529,531,536,539,540,541,546,547,550,553,556,557,565,571,577,578,579,581,583,585,586,593,594,596,600,601,604,608,609,614,619,629,634,635,641,644,646,647,657,658,661,665,666,669,678,679,680,684,689,697,698,709,710,711,713,738,756,759,780,798,801,819,822 +0410_00038 10,11,12,15,16,17,19,20,144,146,147,179,181,182,256,257,258,259,284,285,286,287,333,341,352,353,356,358,359,360,366,374,375,376,377,378,379,380,382,385,387,388,389,390,391,392,397,398,404,417,419,421,432,438,439,440,442,443,444,448,450,451,452,454,465,473,483,485,486,488,492,494,495,496,500,505,507,520,522,524,531,536,537,539,541,546,548,550,554,556,561,570,573,581,586,594,597,602,603,612,614,622,625,629,637,646,647,648,651,655,658,674,675 +0410_00039 10,11,12,13,15,19,20,21,144,146,147,179,180,181,182,186,256,284,285,286,287,309,333,334,336,339,340,341,342,345,346,347,352,353,356,357,366,367,371,372,375,381,385,391,392,406,407,417,421,431,435,441,442,444,447,453,471,491,494,517,521,525,536,541,549,553,554,557,565,571,574,575,579,580,581,582,583,585,593,595,596,598,600,604,605,609,614,615,618,619,620,624,635,638,639,640,641,642,643,656,657,661,665,667,669,672,673,678,679,680,681,684,685,689,690,692,693,696,697,698,699,703,704,705,708,709,710,711 +0410_00040 10,11,12,13,15,19,20,179,180,186,187,256,284,285,286,287,309,333,334,336,338,342,345,346,352,353,356,357,366,367,371,372,375,382,383,385,391,392,406,407,417,431,435,442,447,471,477,491,499,517,521,525,541,542,543,549,553,557,565,566,571,574,575,579,583,585,590,593,595,596,600,604,605,607,608,609,614,618,619,620,627,635,638,639,641,642,652,656,661,665,667,669,678,679,680,681,684,689,690,697,698,699,700,709,710,711,713,715,778 +0410_00041 10,11,12,13,15,16,19,179,180,181,182,186,187,193,256,258,284,285,286,287,333,334,339,341,345,346,352,353,356,357,366,371,372,375,377,378,385,391,392,417,421,431,435,438,440,442,444,447,450,452,465,471,491,496,503,517,521,525,536,541,546,547,550,553,557,565,571,579,583,585,586,593,594,596,600,601,604,608,609,614,619,629,634,635,641,646,647,657,658,661,665,666,669,678,679,680,684,689,697,709,710,711 +0410_00042 10,11,12,19,20,31,34,35,179,180,186,187,256,258,284,285,287,294,315,333,345,347,353,354,356,367,371,372,375,384,385,408,412,417,426,435,442,447,457,471,491,517,521,525,532,533,553,557,565,571,579,583,585,596,600,604,609,619,635,641,661,665,669,678,679,680 +0410_00043 10,11,12,13,15,19,20,179,180,186,187,256,258,284,285,286,287,300,309,333,334,339,340,341,342,345,346,347,352,353,356,357,366,367,371,372,375,382,383,385,386,391,393,394,406,407,417,431,435,442,447,471,477,491,499,517,521,525,529,541,542,543,549,553,557,565,566,567,568,571,572,574,575,579,583,585,590,595,596,600,604,605,607,609,614,615,619,620,621,627,633,635,638,639,641,642,644,652,656,657,660,661,663,664,665,667,669,678,679,680,681,689,690,697,699,700,709,710,711,713,736,756,757,799,819,820 +0410_00044 10,11,12,13,15,19,179,180,186,187,214,220,256,258,284,285,286,287,333,334,342,345,346,347,352,353,356,357,366,367,371,372,375,382,383,385,391,392,406,417,431,435,442,447,471,477,491,499,517,521,525,541,542,543,549,553,557,565,566,571,574,575,579,583,585,590,595,596,600,604,605,607,609,614,615,619,620,621,627,633,635,638,641,642,652,656,661,665,667,669,678,679,680,681,689,690,697,698,699,700,709,710,711,713,756,757,819,820 +0410_00045 10,11,12,13,15,19,20,21,116,117,144,150,179,180,181,182,183,186,187,193,194,200,207,256,284,285,286,287,309,333,334,335,336,338,339,340,341,342,345,346,347,352,353,356,357,366,367,371,372,375,382,383,385,391,392,406,407,417,431,435,442,447,471,477,491,499,517,521,525,541,542,543,545,549,553,557,565,566,568,571,574,575,579,583,585,590,591,593,595,596,600,604,605,607,608,609,614,615,618,619,620,621,627,631,632,633,635,638,640,641,642,652,656,657,661,663,664,665,667,668,669,678,679,680,681,682,683,684,689,690,691,692,697,698,699,700,701,702,703,704,709,710,711,712,713,715,736,756,757,762,777,778,780,798,799,801,819,820,822,825 +0410_00046 10,11,12,15,16,19,20,179,180,181,182,186,256,284,285,286,287,300,333,334,335,345,352,353,356,357,366,371,372,375,376,385,391,393,394,417,421,431,435,440,442,444,447,452,471,491,517,521,525,529,536,541,553,557,561,565,571,579,580,581,583,585,589,593,594,596,598,600,604,608,609,614,619,635,637,641,647,648,655,661,665,669,678,679,680,684,685,689,693,697,698,705,709,710,711,712,713 +0410_00047 10,11,12,13,15,19,20,21,34,144,145,179,180,228,229,284,285,286,287,294,309,333,334,335,336,340,342,345,346,347,350,352,353,354,366,367,369,375,381,391,392,406,407,413,417,421,433,435,441,442,444,447,453,491,508,517,536,541,557,572,580,583,615,618,638,641,642,657,659,680,681,682,685,687,689,690,693,694,697,698,699,700,705,706,709,710,711,712,713,777,798,819,861 +0410_00048 10,11,12,13,15,16,179,180,186,187,214,219,220,256,258,284,285,286,333,334,341,345,346,352,356,357,366,371,372,375,377,378,385,391,392,417,431,435,438,442,447,450,465,471,491,496,503,517,521,525,541,546,547,550,553,557,565,571,578,579,583,585,586,593,594,596,600,601,604,608,609,614,619,629,634,635,641,657,658,661,665,666,669,678,679,680,684,689,697,698,709,710,711,759,822 +0410_00049 10,11,12,13,14,15,19,20,21,22,23,179,182,186,189,193,196,284,285,286,287,309,333,334,336,338,339,340,341,342,345,346,347,348,352,353,366,367,368,375,381,391,392,406,407,417,421,431,433,435,437,441,442,444,447,449,453,491,517,525,536,541,554,557,564,565,567,568,572,580,582,583,593,600,611,614,615,616,618,638,639,640,641,642,643,660,661,662,663,664,665,672,673,679,680,681,682,685,687,689,690,691,693,694,697,698,699,701,702,705,706,709,710,711 +0410_00050 10,11,12,13,15,19,179,180,186,187,256,258,284,285,286,287,333,334,335,339,341,342,345,346,352,353,356,357,366,371,372,375,385,391,392,417,421,431,433,435,442,444,447,471,491,517,521,525,536,541,553,557,565,571,579,580,583,585,593,596,598,600,604,609,614,619,635,641,661,665,669,678,679,680,684,685,686,689,693,697,698,705,709,710,711,712,713 +0410_00051 10,11,12,15,16,17,18,19,20,21,34,35,130,132,133,144,146,147,151,153,154,179,184,185,256,257,258,259,284,285,286,287,294,300,301,309,333,334,339,341,345,346,350,352,353,354,359,366,369,374,375,376,380,381,390,391,392,393,394,397,407,413,417,419,421,422,423,431,438,440,441,442,443,444,448,450,451,452,453,454,468,480,481,487,488,490,492,497,505,508,516,518,520,522,525,529,536,537,540,541,554,561,567,570,574,581,587,597,603,612,614,620,644,645,646,647,655,657,659,660,668,672 +0410_00052 10,11,12,13,15,179,180,186,187,214,218,256,258,284,285,286,333,334,345,346,352,356,357,366,371,372,375,385,391,392,417,431,435,442,447,471,491,517,521,525,541,553,557,565,571,579,583,585,596,600,604,609,614,619,635,641,661,665,669,678,679,680,689,697,698,709,710,711,713,756,819 +0410_00053 10,11,12,13,15,179,180,186,187,214,218,256,258,284,285,286,300,333,334,345,346,352,356,357,366,371,372,375,385,391,393,394,417,431,435,442,447,471,491,517,521,525,529,541,553,557,565,571,579,583,585,596,600,604,609,614,619,635,641,644,661,665,669,678,679,680,689,697,698,709,710,711,713,756,819 +0410_00054 10,11,12,15,19,20,21,144,150,179,180,181,182,186,256,257,258,284,285,286,287,309,333,334,341,342,345,346,352,353,356,357,358,359,366,367,368,371,372,373,374,375,377,378,381,382,383,385,386,387,388,391,392,397,398,404,406,407,417,419,421,431,432,433,435,436,438,441,442,443,444,446,447,448,450,453,454,465,471,473,477,483,491,492,494,496,499,503,507,521,522,524,525,531,536,539,540,541,542,543,545,546,547,549,550,553,554,556,557,564,565,566,568,571,574,575,577,578,579,580,581,582,583,585,586,589,590,593,595,596,598,601,604,605,607,608,609,611,614,618,619,620,624,625,627,629,631,634,635,638,639,641,642,643,652,653,656,657,658,661,662,663,665,666,667,668,669,672,673,674,678,679,680,681,683,684,685,687,689,690,692,693,694,696,697,698,699,700,703,704,705,706,708,709,710,711,715,722,736,743,759,762,778,785,799,806,822,825 +0410_00055 10,11,12,15,19,20,21,22,34,144,147,151,154,179,182,284,285,287,300,306,333,340,342,345,347,353,367,375,381,406,459,460,564,568,583,611,615,638,640,662,663,680,681,682,690,691,701,702 +0410_00056 10,11,12,13,15,16,19,20,34,144,146,147,179,180,181,182,186,256,257,258,259,260,284,285,286,287,294,300,333,334,341,342,345,346,350,352,353,354,356,357,358,359,366,367,369,371,372,373,374,375,376,377,378,380,382,383,385,387,388,390,391,393,394,397,400,401,404,406,413,415,417,419,431,432,435,436,438,442,443,446,447,448,450,451,454,458,465,466,469,471,473,474,476,477,479,483,485,486,488,489,490,491,492,496,499,500,503,505,507,508,517,520,521,522,524,525,528,531,539,540,541,542,543,546,547,548,549,550,553,556,557,561,565,566,570,571,573,574,575,577,578,579,583,585,586,587,590,593,595,596,597,600,601,604,605,607,608,609,612,614,619,620,627,629,634,635,637,638,639,641,642,644,652,653,655,656,657,658,661,665,666,667,669,675,678,679,680,681,683,684,690,692,703,704,709,710,711,722,743,771,785,806,834 +0410_00057 10,11,12,13,14,15,16,19,20,21,22,179,182,186,189,284,285,286,287,309,333,334,336,338,339,340,341,342,345,346,347,348,352,353,366,367,368,375,381,391,392,406,407,421,441,444,453,536,541,564,567,568,572,580,582,583,593,611,614,615,618,638,639,640,643,657,660,662,663,664,680,681,682,683,684,685,689,690,691,692,693,694,697,698,699,700,701,702,703,705,706,709,710,711 +0410_00058 10,11,12,13,14,15,19,20,21,22,179,182,186,189,284,285,286,287,309,333,334,336,338,339,340,341,342,345,346,347,348,352,353,366,367,368,375,381,391,392,406,407,421,433,441,444,453,536,541,564,567,568,572,580,582,583,593,611,614,615,618,638,639,640,643,660,662,663,664,680,681,682,685,687,689,690,691,693,694,697,698,699,700,701,702,705,706,709,710,711 +0410_00059 10,11,12,13,19,20,21,144,145,179,180,183,186,187,193,284,285,287,309,333,334,335,336,338,342,345,347,353,367,375,407,417,421,431,433,435,442,444,447,463,491,525,536,538,554,557,572,580,583,600,618,638,640,641,661,672,679,680,681,685,687,689,690,693,695,697,698,699,700,705,707,709,710,711,712,713,777,798,819,840,841,861,862 +0410_00060 10,11,12,15,16,19,179,180,186,187,214,219,220,256,258,284,285,286,287,300,333,334,341,345,352,356,357,371,372,376,377,378,385,391,392,394,417,421,431,435,438,442,447,450,452,465,471,491,496,503,517,521,525,546,547,550,553,557,561,565,571,578,579,583,585,586,593,596,600,601,604,608,609,614,619,629,634,635,641,646,655,657,658,661,665,666,669,675,678,679,680,684,689,709,710,711,759,822 +0410_00061 10,11,12,15,16,19,20,179,180,186,187,214,219,220,256,258,284,285,286,287,300,302,333,334,341,345,346,352,353,356,357,366,371,372,377,378,385,391,393,394,396,402,417,419,421,424,431,432,435,438,440,442,443,444,447,450,452,454,455,456,465,471,491,496,503,515,517,521,525,537,539,546,547,550,553,556,557,559,565,570,571,577,579,583,585,586,593,596,600,601,604,608,609,612,614,619,629,634,635,641,644,646,657,658,661,665,666,669,678,679,680,684,689,697,698,709,710,711,729,738,759,792,801,822 +0410_00062 10,11,12,13,19,20,21,144,145,179,180,183,186,187,193,284,285,287,309,333,334,335,336,338,340,342,345,347,353,367,375,407,417,421,431,433,435,442,444,447,463,491,525,536,538,554,557,572,580,583,600,618,638,640,641,661,672,679,680,681,682,685,689,690,693,694,697,698,699,700,705,706,709,710,711,712,713,777,778,798,799,819,820,840,841,861,862 +0410_00063 10,11,12,13,19,20,21,144,145,179,180,183,186,187,193,284,285,287,309,333,334,335,336,338,340,342,345,347,353,367,375,407,417,421,431,433,435,442,444,447,463,491,517,525,536,538,554,557,572,580,583,600,618,638,640,641,661,672,673,679,680,681,682,685,689,690,693,694,697,698,699,700,705,706,709,710,711,712,713,777,778,798,799,819,820,840,841,861,862 +0410_00064 10,11,12,13,19,20,179,180,186,187,256,258,284,285,287,309,333,334,336,342,345,353,356,357,371,372,375,381,385,407,417,421,431,433,435,441,442,444,447,453,471,491,494,517,521,525,536,553,554,557,565,571,579,580,583,585,596,598,600,604,609,618,619,624,635,638,641,642,656,661,665,669,672,673,678,679,680,681,685,689,690,693,697,698,699,700,705,709,710,711,713,735,798 +0410_00065 10,11,12,13,15,16,17,19,20,144,146,147,179,180,186,187,256,257,258,260,284,285,286,287,300,301,309,333,334,336,339,341,345,346,352,353,356,357,359,360,366,371,372,375,376,380,381,385,390,391,392,399,407,417,419,421,423,431,435,439,440,441,442,443,444,447,451,452,453,465,471,487,491,516,517,518,521,523,525,531,536,537,539,541,550,553,556,557,565,567,571,577,579,580,583,585,593,596,600,603,604,608,609,614,618,619,629,634,635,638,641,646,647,657,660,661,665,669,678,679,680,684,685,689,697,698,709,710,711,713,714,756,777,819 +0410_00066 10,11,12,13,19,20,144,145,179,180,183,186,187,193,284,285,287,333,334,335,336,342,345,353,375,417,421,431,433,435,442,444,447,491,525,536,554,557,580,583,600,641,661,672,679,680,685,689,693,697,698,705,709,710,711,712,713,777,798,819,840,861 +0410_00067 10,11,12,13,19,20,21,179,180,183,185,186,193,256,284,285,287,309,333,334,336,338,342,345,353,356,357,371,372,375,381,382,383,385,406,407,417,421,431,435,441,442,444,447,453,471,477,491,494,499,521,525,536,542,543,549,553,554,557,565,566,571,574,575,576,579,580,582,583,585,590,591,595,596,598,600,604,605,607,609,615,618,619,620,621,624,626,627,633,635,638,640,641,642,643,652,654,656,661,665,667,668,669,672,678,679,680,681,685,689,690,691,693,694,697,698,699,700,701,702,705,706,709,710,711,713,714,715,735,736,741,756,757,777,778,798,799,804,819,820 +0410_00068 10,11,12,13,19,20,21,179,182,183,186,190,193,284,285,287,309,333,334,335,336,340,342,345,347,353,367,375,381,406,407,417,421,431,435,441,442,444,447,453,491,517,525,536,557,565,572,580,582,583,600,615,618,638,640,641,642,643,661,665,679,680,681,685,689,690,693,694,697,698,699,700,705,706,709,710,711,712,713 diff --git a/processed_data/0410/0410_gradient.tsv b/processed_data/0410/0410_gradient.tsv new file mode 100644 index 000000000..f35096d0b --- /dev/null +++ b/processed_data/0410/0410_gradient.tsv @@ -0,0 +1,5 @@ +t [min] flow rate [ml/min] A [%] B [%] +0 0.1 95 5 +3 0.1 95 5 +20 0.1 0 100 +29 0.1 0 100 diff --git a/processed_data/0410/0410_info.tsv b/processed_data/0410/0410_info.tsv new file mode 100644 index 000000000..2b70e2f27 --- /dev/null +++ b/processed_data/0410/0410_info.tsv @@ -0,0 +1,2 @@ +id url source comment authors name missing information mail +0410 10.1007/s00216-015-8540-6 Submitted by Fangyuan Sun Gago-Ferrero, P., Borova, V., Dasenaki, M.E. et al ROASMI_30 column temperature diff --git a/processed_data/0410/0410_metadata.tsv b/processed_data/0410/0410_metadata.tsv new file mode 100644 index 000000000..661ae1d7e --- /dev/null +++ b/processed_data/0410/0410_metadata.tsv @@ -0,0 +1,2 @@ +id column.name column.usp.code column.length column.id column.particle.size column.temperature column.flowrate eluent.A.h2o eluent.A.meoh eluent.A.acn eluent.A.iproh eluent.A.acetone eluent.A.hex eluent.A.chcl3 eluent.A.ch2cl2 eluent.A.hept eluent.A.formic eluent.A.formic.unit eluent.A.acetic eluent.A.acetic.unit eluent.A.trifluoroacetic eluent.A.trifluoroacetic.unit eluent.A.phosphor eluent.A.phosphor.unit eluent.A.nh4ac eluent.A.nh4ac.unit eluent.A.nh4form eluent.A.nh4form.unit eluent.A.nh4carb eluent.A.nh4carb.unit eluent.A.nh4bicarb eluent.A.nh4bicarb.unit eluent.A.nh4f eluent.A.nh4f.unit eluent.A.nh4oh eluent.A.nh4oh.unit eluent.A.trieth eluent.A.trieth.unit eluent.A.triprop eluent.A.triprop.unit eluent.A.tribut eluent.A.tribut.unit eluent.A.nndimethylhex eluent.A.nndimethylhex.unit eluent.A.medronic eluent.A.medronic.unit eluent.A.pH eluent.B.h2o eluent.B.meoh eluent.B.acn eluent.B.iproh eluent.B.acetone eluent.B.hex eluent.B.chcl3 eluent.B.ch2cl2 eluent.B.hept eluent.B.formic eluent.B.formic.unit eluent.B.acetic eluent.B.acetic.unit eluent.B.trifluoroacetic eluent.B.trifluoroacetic.unit eluent.B.phosphor eluent.B.phosphor.unit eluent.B.nh4ac eluent.B.nh4ac.unit eluent.B.nh4form eluent.B.nh4form.unit eluent.B.nh4carb eluent.B.nh4carb.unit eluent.B.nh4bicarb eluent.B.nh4bicarb.unit eluent.B.nh4f eluent.B.nh4f.unit eluent.B.nh4oh eluent.B.nh4oh.unit eluent.B.trieth eluent.B.trieth.unit eluent.B.triprop eluent.B.triprop.unit eluent.B.tribut eluent.B.tribut.unit eluent.B.nndimethylhex eluent.B.nndimethylhex.unit eluent.B.medronic eluent.B.medronic.unit eluent.B.pH eluent.C.h2o eluent.C.meoh eluent.C.acn eluent.C.iproh eluent.C.acetone eluent.C.hex eluent.C.chcl3 eluent.C.ch2cl2 eluent.C.hept eluent.C.formic eluent.C.formic.unit eluent.C.acetic eluent.C.acetic.unit eluent.C.trifluoroacetic eluent.C.trifluoroacetic.unit eluent.C.phosphor eluent.C.phosphor.unit eluent.C.nh4ac eluent.C.nh4ac.unit eluent.C.nh4form eluent.C.nh4form.unit eluent.C.nh4carb eluent.C.nh4carb.unit eluent.C.nh4bicarb eluent.C.nh4bicarb.unit eluent.C.nh4f eluent.C.nh4f.unit eluent.C.nh4oh eluent.C.nh4oh.unit eluent.C.trieth eluent.C.trieth.unit eluent.C.triprop eluent.C.triprop.unit eluent.C.tribut eluent.C.tribut.unit eluent.C.nndimethylhex eluent.C.nndimethylhex.unit eluent.C.medronic eluent.C.medronic.unit eluent.C.pH eluent.D.h2o eluent.D.meoh eluent.D.acn eluent.D.iproh eluent.D.acetone eluent.D.hex eluent.D.chcl3 eluent.D.ch2cl2 eluent.D.hept eluent.D.formic eluent.D.formic.unit eluent.D.acetic eluent.D.acetic.unit eluent.D.trifluoroacetic eluent.D.trifluoroacetic.unit eluent.D.phosphor eluent.D.phosphor.unit eluent.D.nh4ac eluent.D.nh4ac.unit eluent.D.nh4form eluent.D.nh4form.unit eluent.D.nh4carb eluent.D.nh4carb.unit eluent.D.nh4bicarb eluent.D.nh4bicarb.unit eluent.D.nh4f eluent.D.nh4f.unit eluent.D.nh4oh eluent.D.nh4oh.unit eluent.D.trieth eluent.D.trieth.unit eluent.D.triprop eluent.D.triprop.unit eluent.D.tribut eluent.D.tribut.unit eluent.D.nndimethylhex eluent.D.nndimethylhex.unit eluent.D.medronic eluent.D.medronic.unit eluent.D.pH gradient.start.A gradient.start.B gradient.start.C gradient.start.D gradient.end.A gradient.end.B gradient.end.C gradient.end.D eluent.A.h2o.unit eluent.A.meoh.unit eluent.B.h2o.unit eluent.B.meoh.unit column.t0 +0410 Waters Atlantis T3 L1 100.0 2.1 3 0.1 100 0 0 0 0 0 0 0 0 0.01 % 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 100 0 0 0 0 0 0 0 0.01 % 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 95.0 5.0 0 0 0.0 100.0 0 0 % % % % diff --git a/processed_data/0410/0410_report_canonical.pdf b/processed_data/0410/0410_report_canonical.pdf new file mode 100644 index 000000000..1f7974bde Binary files /dev/null and b/processed_data/0410/0410_report_canonical.pdf differ diff --git a/processed_data/0410/0410_report_isomeric.pdf b/processed_data/0410/0410_report_isomeric.pdf new file mode 100644 index 000000000..814b5bbba Binary files /dev/null and b/processed_data/0410/0410_report_isomeric.pdf differ diff --git a/processed_data/0410/0410_rtdata_canonical_success.tsv b/processed_data/0410/0410_rtdata_canonical_success.tsv new file mode 100644 index 000000000..66b8a2f2c --- /dev/null +++ b/processed_data/0410/0410_rtdata_canonical_success.tsv @@ -0,0 +1,69 @@ +id name formula rt smiles.std inchi.std inchikey.std classyfire.kingdom classyfire.superclass classyfire.class classyfire.subclass classyfire.level5 classyfire.level6 comment +0410_00001 C4H11N5 3.04 CN(C)C(=N)N=C(N)N InChI=1S/C4H11N5/c1-9(2)4(7)8-3(5)6/h1-2H3,(H5,5,6,7,8) XZWYZXLIPXDOLR-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic nitrogen compounds (CHEMONTID:0004707) Organonitrogen compounds (CHEMONTID:0000278) Guanidines (CHEMONTID:0000375) Biguanides (CHEMONTID:0000474) NA (NA) +0410_00002 C14H23NO3 3.15 CCOC1=CC(=C(C=C1CC(C)N)OCC)OC InChI=1S/C14H23NO3/c1-5-17-12-9-13(16-4)14(18-6-2)8-11(12)7-10(3)15/h8-10H,5-7,15H2,1-4H3 IVHFHHXLFFHTTA-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Phenethylamines (CHEMONTID:0000186) Amphetamines and derivatives (CHEMONTID:0000188) NA (NA) +0410_00003 C17H19NO3 9.52 CN1CCC23C4C1CC5=C2C(=C(C=C5)O)OC3C(C=C4)O InChI=1S/C17H19NO3/c1-18-7-6-17-10-3-5-13(20)16(17)21-15-12(19)4-2-9(14(15)17)8-11(10)18/h2-5,10-11,13,16,19-20H,6-8H2,1H3 BQJCRHHNABKAKU-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Alkaloids and derivatives (CHEMONTID:0000279) Morphinans (CHEMONTID:0000058) NA (NA) NA (NA) NA (NA) +0410_00004 C9H13NO 10.9 CC(C(C1=CC=CC=C1)O)N InChI=1S/C9H13NO/c1-7(10)9(11)8-5-3-2-4-6-8/h2-7,9,11H,10H2,1H3 DLNKOYKMWOXYQA-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Phenylpropanes (CHEMONTID:0002811) NA (NA) NA (NA) +0410_00005 C16H19N3O5S 11.17 CC1(C(N2C(S1)C(C2=O)NC(=O)C(C3=CC=C(C=C3)O)N)C(=O)O)C InChI=1S/C16H19N3O5S/c1-16(2)11(15(23)24)19-13(22)10(14(19)25-16)18-12(21)9(17)7-3-5-8(20)6-4-7/h3-6,9-11,14,20H,17H2,1-2H3,(H,18,21)(H,23,24) LSQZJLSUYDQPKJ-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Lactams (CHEMONTID:0000160) Beta lactams (CHEMONTID:0000162) Penams (CHEMONTID:0000172) Penicillins (CHEMONTID:0000174) +0410_00006 C15H25NO3 11.24 CC(C)NCC(COC1=CC=C(C=C1)CCOC)O InChI=1S/C15H25NO3/c1-12(2)16-10-14(17)11-19-15-6-4-13(5-7-15)8-9-18-3/h4-7,12,14,16-17H,8-11H2,1-3H3 IUBSYMUCCVWXPE-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Phenols (CHEMONTID:0000134) Tyrosols and derivatives (CHEMONTID:0000139) NA (NA) NA (NA) +0410_00007 C14H22N2O3 11.3 CC(C)NCC(COC1=CC=C(C=C1)CC(=O)N)O InChI=1S/C14H22N2O3/c1-10(2)16-8-12(17)9-19-13-5-3-11(4-6-13)7-14(15)18/h3-6,10,12,16-17H,7-9H2,1-2H3,(H2,15,18) METKIMKYRPQLGS-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Phenylacetamides (CHEMONTID:0002363) NA (NA) NA (NA) +0410_00008 C13H22N4O3S 11.37 CNC(=C[N+](=O)[O-])NCCSCC1=CC=C(O1)CN(C)C InChI=1S/C13H22N4O3S/c1-14-13(9-17(18)19)15-6-7-21-10-12-5-4-11(20-12)8-16(2)3/h4-5,9,14-15H,6-8,10H2,1-3H3 VMXUWOKSQNHOCA-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic nitrogen compounds (CHEMONTID:0004707) Organonitrogen compounds (CHEMONTID:0000278) Amines (CHEMONTID:0002449) Aralkylamines (CHEMONTID:0003899) NA (NA) +0410_00009 C10H16N6S 11.51 CC1=C(N=CN1)CSCCNC(=NC)NC#N InChI=1S/C10H16N6S/c1-8-9(16-7-15-8)5-17-4-3-13-10(12-2)14-6-11/h7H,3-5H2,1-2H3,(H,15,16)(H2,12,13,14) AQIXAKUUQRKLND-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Azoles (CHEMONTID:0000436) Imidazoles (CHEMONTID:0000078) NA (NA) NA (NA) +0410_00010 C10H15NO 11.74 CC(C(C1=CC=CC=C1)O)NC InChI=1S/C10H15NO/c1-8(11-2)10(12)9-6-4-3-5-7-9/h3-8,10-12H,1-2H3 KWGRBVOPPLSCSI-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Phenylpropanes (CHEMONTID:0002811) NA (NA) NA (NA) +0410_00011 C16H17N3O4S 11.78 CC1=C(N2C(C(C2=O)NC(=O)C(C3=CC=CC=C3)N)SC1)C(=O)O InChI=1S/C16H17N3O4S/c1-8-7-24-15-11(14(21)19(15)12(8)16(22)23)18-13(20)10(17)9-5-3-2-4-6-9/h2-6,10-11,15H,7,17H2,1H3,(H,18,20)(H,22,23) ZAIPMKNFIOOWCQ-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Lactams (CHEMONTID:0000160) Beta lactams (CHEMONTID:0000162) Cephems (CHEMONTID:0000168) Cephalosporins (CHEMONTID:0000173) +0410_00012 C16H17N3O5S 11.78 CC1=C(N2C(C(C2=O)NC(=O)C(C3=CC=C(C=C3)O)N)SC1)C(=O)O InChI=1S/C16H17N3O5S/c1-7-6-25-15-11(14(22)19(15)12(7)16(23)24)18-13(21)10(17)8-2-4-9(20)5-3-8/h2-5,10-11,15,20H,6,17H2,1H3,(H,18,21)(H,23,24) BOEGTKLJZSQCCD-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Lactams (CHEMONTID:0000160) Beta lactams (CHEMONTID:0000162) Cephems (CHEMONTID:0000168) Cephalosporins (CHEMONTID:0000173) +0410_00013 C18H21NO3 11.79 CN1CCC23C4C1CC5=C2C(=C(C=C5)OC)OC3C(C=C4)O InChI=1S/C18H21NO3/c1-19-8-7-18-11-4-5-13(20)17(18)22-16-14(21-2)6-3-10(15(16)18)9-12(11)19/h3-6,11-13,17,20H,7-9H2,1-2H3 OROGSEYTTFOCAN-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Alkaloids and derivatives (CHEMONTID:0000279) Morphinans (CHEMONTID:0000058) NA (NA) NA (NA) NA (NA) +0410_00014 C18H21NO4 12.1 CN1CCC23C4C(=O)CCC2(C1CC5=C3C(=C(C=C5)OC)O4)O InChI=1S/C18H21NO4/c1-19-8-7-17-14-10-3-4-12(22-2)15(14)23-16(17)11(20)5-6-18(17,21)13(19)9-10/h3-4,13,16,21H,5-9H2,1-2H3 BRUQQQPBMZOVGD-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Phenanthrenes and derivatives (CHEMONTID:0000025) NA (NA) NA (NA) NA (NA) +0410_00015 C19H21NO4 12.47 CC(=O)OC1C=CC2C3CC4=C5C2(C1OC5=C(C=C4)O)CCN3C InChI=1S/C19H21NO4/c1-10(21)23-15-6-4-12-13-9-11-3-5-14(22)17-16(11)19(12,18(15)24-17)7-8-20(13)2/h3-6,12-13,15,18,22H,7-9H2,1-2H3 JJGYGPZNTOPXGV-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Alkaloids and derivatives (CHEMONTID:0000279) Morphinans (CHEMONTID:0000058) NA (NA) NA (NA) NA (NA) +0410_00016 C17H20N4S 12.57 CC1=CC2=C(S1)NC3=CC=CC=C3N=C2N4CCN(CC4)C InChI=1S/C17H20N4S/c1-12-11-13-16(21-9-7-20(2)8-10-21)18-14-5-3-4-6-15(14)19-17(13)22-12/h3-6,11,19H,7-10H2,1-2H3 KVWDHTXUZHCGIO-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Benzodiazepines (CHEMONTID:0000295) NA (NA) NA (NA) NA (NA) +0410_00017 C9H13N 12.62 CC(CC1=CC=CC=C1)N InChI=1S/C9H13N/c1-8(10)7-9-5-3-2-4-6-9/h2-6,8H,7,10H2,1H3 KWTSXDURSIMDCE-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Phenethylamines (CHEMONTID:0000186) Amphetamines and derivatives (CHEMONTID:0000188) NA (NA) +0410_00018 C10H15N 12.77 CC(CC1=CC=CC=C1)NC InChI=1S/C10H15N/c1-9(11-2)8-10-6-4-3-5-7-10/h3-7,9,11H,8H2,1-2H3 MYWUZJCMWCOHBA-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Phenethylamines (CHEMONTID:0000186) Amphetamines and derivatives (CHEMONTID:0000188) NA (NA) +0410_00019 C14H18N4O3 12.91 COC1=CC(=CC(=C1OC)OC)CC2=CN=C(N=C2N)N InChI=1S/C14H18N4O3/c1-19-10-5-8(6-11(20-2)12(10)21-3)4-9-7-17-14(16)18-13(9)15/h5-7H,4H2,1-3H3,(H4,15,16,17,18) IEDVJHCEMCRBQM-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Phenol ethers (CHEMONTID:0002341) Anisoles (CHEMONTID:0000138) NA (NA) NA (NA) +0410_00020 C10H13NO2 12.92 CC(CC1=CC2=C(C=C1)OCO2)N InChI=1S/C10H13NO2/c1-7(11)4-8-2-3-9-10(5-8)13-6-12-9/h2-3,5,7H,4,6,11H2,1H3 NGBBVGZWCFBOGO-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Benzodioxoles (CHEMONTID:0000296) NA (NA) NA (NA) NA (NA) +0410_00021 C11H15NO2 13 CC(CC1=CC2=C(C=C1)OCO2)NC InChI=1S/C11H15NO2/c1-8(12-2)5-9-3-4-10-11(6-9)14-7-13-10/h3-4,6,8,12H,5,7H2,1-2H3 SHXWCVYOXRDMCX-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Benzodioxoles (CHEMONTID:0000296) NA (NA) NA (NA) NA (NA) +0410_00022 C6H8N4O4 13.19 CN1C(=CN=C1COC(=O)N)[N+](=O)[O-] InChI=1S/C6H8N4O4/c1-9-4(3-14-6(7)11)8-2-5(9)10(12)13/h2H,3H2,1H3,(H2,7,11) PQFRTXSWDXZRRS-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Azoles (CHEMONTID:0000436) Imidazoles (CHEMONTID:0000078) Substituted imidazoles (CHEMONTID:0002310) Nitroimidazoles (CHEMONTID:0000242) +0410_00023 C8H9NO2 13.34 CC(=O)NC1=CC=C(C=C1)O InChI=1S/C8H9NO2/c1-6(10)9-7-2-4-8(11)5-3-7/h2-5,11H,1H3,(H,9,10) RZVAJINKPMORJF-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Phenols (CHEMONTID:0000134) 1-hydroxy-2-unsubstituted benzenoids (CHEMONTID:0004646) NA (NA) NA (NA) +0410_00024 C6H9N3O3 13.34 CC1=NC=C(N1CCO)[N+](=O)[O-] InChI=1S/C6H9N3O3/c1-5-7-4-6(9(11)12)8(5)2-3-10/h4,10H,2-3H2,1H3 VAOCPAMSLUNLGC-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Azoles (CHEMONTID:0000436) Imidazoles (CHEMONTID:0000078) Substituted imidazoles (CHEMONTID:0002310) Nitroimidazoles (CHEMONTID:0000242) +0410_00025 C14H22N2O 13.4 CCN(CC)CC(=O)NC1=C(C=CC=C1C)C InChI=1S/C14H22N2O/c1-5-16(6-2)10-13(17)15-14-11(3)8-7-9-12(14)4/h7-9H,5-6,10H2,1-4H3,(H,15,17) NNJVILVZKWQKPM-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Xylenes (CHEMONTID:0004208) m-Xylenes (CHEMONTID:0004209) NA (NA) +0410_00026 C12H17NO2 13.45 CCNC(C)CC1=CC2=C(C=C1)OCO2 InChI=1S/C12H17NO2/c1-3-13-9(2)6-10-4-5-11-12(7-10)15-8-14-11/h4-5,7,9,13H,3,6,8H2,1-2H3 PVXVWWANJIWJOO-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Benzodioxoles (CHEMONTID:0000296) NA (NA) NA (NA) NA (NA) +0410_00027 C17H19N3O 13.63 CN1CCN2C(C1)C3=CC=CC=C3CC4=C2N=CC(=C4)O InChI=1S/C17H19N3O/c1-19-6-7-20-16(11-19)15-5-3-2-4-12(15)8-13-9-14(21)10-18-17(13)20/h2-5,9-10,16,21H,6-8,11H2,1H3 DAWYIZBOUQIVNX-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Piperazinoazepines (CHEMONTID:0002000) NA (NA) NA (NA) NA (NA) +0410_00028 C8H14N2O2 13.7 CCC(C(=O)N)N1CCCC1=O InChI=1S/C8H14N2O2/c1-2-6(8(9)12)10-5-3-4-7(10)11/h6H,2-5H2,1H3,(H2,9,12) HPHUVLMMVZITSG-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0410_00029 C14H20N2O 13.92 CCC(=O)N(C1CCNCC1)C2=CC=CC=C2 InChI=1S/C14H20N2O/c1-2-14(17)16(12-6-4-3-5-7-12)13-8-10-15-11-9-13/h3-7,13,15H,2,8-11H2,1H3 PMCBDBWCQQBSRJ-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Anilides (CHEMONTID:0000285) NA (NA) NA (NA) +0410_00030 C21H23NO5 14.07 CC(=O)OC1C=CC2C3CC4=C5C2(C1OC5=C(C=C4)OC(=O)C)CCN3C InChI=1S/C21H23NO5/c1-11(23)25-16-6-4-13-10-15-14-5-7-17(26-12(2)24)20-21(14,8-9-22(15)3)18(13)19(16)27-20/h4-7,14-15,17,20H,8-10H2,1-3H3 GVGLGOZIDCSQPN-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Alkaloids and derivatives (CHEMONTID:0000279) Morphinans (CHEMONTID:0000058) NA (NA) NA (NA) NA (NA) +0410_00031 C16H25NO2 14.19 CN(C)CC1CCCCC1(C2=CC(=CC=C2)OC)O InChI=1S/C16H25NO2/c1-17(2)12-14-7-4-5-10-16(14,18)13-8-6-9-15(11-13)19-3/h6,8-9,11,14,18H,4-5,7,10,12H2,1-3H3 TVYLLZQTGLZFBW-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Phenol ethers (CHEMONTID:0002341) Anisoles (CHEMONTID:0000138) NA (NA) NA (NA) +0410_00032 C17H21NO4 14.29 CN1C2CCC1C(C(C2)OC(=O)C3=CC=CC=C3)C(=O)OC InChI=1S/C17H21NO4/c1-18-12-8-9-13(18)15(17(20)21-2)14(10-12)22-16(19)11-6-4-3-5-7-11/h3-7,12-15H,8-10H2,1-2H3 ZPUCINDJVBIVPJ-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Benzoic acids and derivatives (CHEMONTID:0000176) Benzoic acid esters (CHEMONTID:0001350) NA (NA) +0410_00033 C22H24N2O8 14.5 CC1(C2CC3C(C(=O)C(=C(C3(C(=O)C2=C(C4=C1C=CC=C4O)O)O)O)C(=O)N)N(C)C)O InChI=1S/C22H24N2O8/c1-21(31)8-5-4-6-11(25)12(8)16(26)13-9(21)7-10-15(24(2)3)17(27)14(20(23)30)19(29)22(10,32)18(13)28/h4-6,9-10,15,25-26,29,31-32H,7H2,1-3H3,(H2,23,30) NWXMGUDVXFXRIG-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Tetracyclines (CHEMONTID:0000181) NA (NA) NA (NA) NA (NA) +0410_00034 C11H13N3O3S 14.56 CC1=C(ON=C1C)NS(=O)(=O)C2=CC=C(C=C2)N InChI=1S/C11H13N3O3S/c1-7-8(2)13-17-11(7)14-18(15,16)10-5-3-9(12)4-6-10/h3-6,14H,12H2,1-2H3 NHUHCSRWZMLRLA-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Benzenesulfonamides (CHEMONTID:0000031) Aminobenzenesulfonamides (CHEMONTID:0001925) NA (NA) +0410_00035 C17H19N3 14.62 CN1CCN2C(C1)C3=CC=CC=C3CC4=C2N=CC=C4 InChI=1S/C17H19N3/c1-19-9-10-20-16(12-19)15-7-3-2-5-13(15)11-14-6-4-8-18-17(14)20/h2-8,16H,9-12H2,1H3 RONZAEMNMFQXRA-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Piperazinoazepines (CHEMONTID:0002000) NA (NA) NA (NA) NA (NA) +0410_00036 C22H24N2O9 14.8 CC1(C2C(C3C(C(=O)C(=C(C3(C(=O)C2=C(C4=C1C=CC=C4O)O)O)O)C(=O)N)N(C)C)O)O InChI=1S/C22H24N2O9/c1-21(32)7-5-4-6-8(25)9(7)15(26)10-12(21)17(28)13-14(24(2)3)16(27)11(20(23)31)19(30)22(13,33)18(10)29/h4-6,12-14,17,25-26,28,30,32-33H,1-3H3,(H2,23,31) OWFJMIVZYSDULZ-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Tetracyclines (CHEMONTID:0000181) NA (NA) NA (NA) NA (NA) +0410_00037 C20H25N3O 15.06 CCN(CC)C(=O)C1CN(C2CC3=CNC4=CC=CC(=C34)C2=C1)C InChI=1S/C20H25N3O/c1-4-23(5-2)20(24)14-9-16-15-7-6-8-17-19(15)13(11-21-17)10-18(16)22(3)12-14/h6-9,11,14,18,21H,4-5,10,12H2,1-3H3 VAYOSLLFUXYJDT-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Alkaloids and derivatives (CHEMONTID:0000279) Ergoline and derivatives (CHEMONTID:0002679) Lysergic acids and derivatives (CHEMONTID:0002680) NA (NA) NA (NA) +0410_00038 C8H10N4O2 15.23 CN1C=NC2=C1C(=O)N(C(=O)N2C)C InChI=1S/C8H10N4O2/c1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2/h4H,1-3H3 RYYVLZVUVIJVGH-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Imidazopyrimidines (CHEMONTID:0001797) Purines and purine derivatives (CHEMONTID:0000245) Xanthines (CHEMONTID:0000247) NA (NA) +0410_00039 C16H19NO4 15.65 CN1C2CCC1C(C(C2)OC(=O)C3=CC=CC=C3)C(=O)O InChI=1S/C16H19NO4/c1-17-11-7-8-12(17)14(15(18)19)13(9-11)21-16(20)10-5-3-2-4-6-10/h2-6,11-14H,7-9H2,1H3,(H,18,19) GVGYEFKIHJTNQZ-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Benzoic acids and derivatives (CHEMONTID:0000176) Benzoic acid esters (CHEMONTID:0001350) NA (NA) +0410_00040 C17H27NO2 15.74 CN(C)CC(C1=CC=C(C=C1)OC)C2(CCCCC2)O InChI=1S/C17H27NO2/c1-18(2)13-16(17(19)11-5-4-6-12-17)14-7-9-15(20-3)10-8-14/h7-10,16,19H,4-6,11-13H2,1-3H3 PNVNVHUZROJLTJ-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Phenol ethers (CHEMONTID:0002341) Anisoles (CHEMONTID:0000138) NA (NA) NA (NA) +0410_00041 C22H28N2O 15.75 CCC(=O)N(C1CCN(CC1)CCC2=CC=CC=C2)C3=CC=CC=C3 InChI=1S/C22H28N2O/c1-2-22(25)24(20-11-7-4-8-12-20)21-14-17-23(18-15-21)16-13-19-9-5-3-6-10-19/h3-12,21H,2,13-18H2,1H3 PJMPHNIQZUBGLI-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Piperidines (CHEMONTID:0000195) Fentanyls (CHEMONTID:0000372) NA (NA) NA (NA) +0410_00042 C14H15O2PS2 16.18 CCOP(=O)(SC1=CC=CC=C1)SC2=CC=CC=C2 InChI=1S/C14H15O2PS2/c1-2-16-17(15,18-13-9-5-3-6-10-13)19-14-11-7-4-8-12-14/h3-12H,2H2,1H3 AWZOLILCOUMRDG-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) NA (NA) NA (NA) NA (NA) +0410_00043 C16H21NO2 16.22 CC(C)NCC(COC1=CC=CC2=CC=CC=C21)O InChI=1S/C16H21NO2/c1-12(2)17-10-14(18)11-19-16-9-5-7-13-6-3-4-8-15(13)16/h3-9,12,14,17-18H,10-11H2,1-2H3 AQHHHDLHHXJYJD-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Naphthalenes (CHEMONTID:0000023) NA (NA) NA (NA) NA (NA) +0410_00044 C19H21NO 16.67 CN(C)CCC=C1C2=CC=CC=C2COC3=CC=CC=C31 InChI=1S/C19H21NO/c1-20(2)13-7-11-17-16-9-4-3-8-15(16)14-21-19-12-6-5-10-18(17)19/h3-6,8-12H,7,13-14H2,1-2H3 ODQWQRRAPPTVAG-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Benzoxepines (CHEMONTID:0001910) Dibenzoxepines (CHEMONTID:0001988) NA (NA) NA (NA) +0410_00045 C29H41NO4 16.82 CC(C)(C)C(C)(C1CC23CCC1(C4C25CCN(C3CC6=C5C(=C(C=C6)O)O4)CC7CC7)OC)O InChI=1S/C29H41NO4/c1-25(2,3)26(4,32)20-15-27-10-11-29(20,33-5)24-28(27)12-13-30(16-17-6-7-17)21(27)14-18-8-9-19(31)23(34-24)22(18)28/h8-9,17,20-21,24,31-32H,6-7,10-16H2,1-5H3 RMRJXGBAOAMLHD-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Phenanthrenes and derivatives (CHEMONTID:0000025) NA (NA) NA (NA) NA (NA) +0410_00046 C12H14N2O2 17.12 CCC1(C(=O)NCNC1=O)C2=CC=CC=C2 InChI=1S/C12H14N2O2/c1-2-12(9-6-4-3-5-7-9)10(15)13-8-14-11(12)16/h3-7H,2,8H2,1H3,(H,13,15)(H,14,16) DQMZLTXERSFNPB-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Diazines (CHEMONTID:0001346) Pyrimidines and pyrimidine derivatives (CHEMONTID:0000075) Hydropyrimidines (CHEMONTID:0002202) NA (NA) +0410_00047 C28H47NO4S 17.31 CCN(CC)CCSCC(=O)OC1CC(C(C(C23CCC(C1(C2C(=O)CC3)C)C)C)O)(C)C=C InChI=1S/C28H47NO4S/c1-8-26(6)17-22(33-23(31)18-34-16-15-29(9-2)10-3)27(7)19(4)11-13-28(20(5)25(26)32)14-12-21(30)24(27)28/h8,19-20,22,24-25,32H,1,9-18H2,2-7H3 UURAUHCOJAIIRQ-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Prenol lipids (CHEMONTID:0000259) Diterpenoids (CHEMONTID:0001551) Mutilane diterpenoids (CHEMONTID:0002930) Mutilin derivatives (CHEMONTID:0002002) +0410_00048 C19H24N2 17.57 CN(C)CCCN1C2=CC=CC=C2CCC3=CC=CC=C31 InChI=1S/C19H24N2/c1-20(2)14-7-15-21-18-10-5-3-8-16(18)12-13-17-9-4-6-11-19(17)21/h3-6,8-11H,7,12-15H2,1-2H3 BCGWQEUPMDMJNV-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Benzazepines (CHEMONTID:0000293) Dibenzazepines (CHEMONTID:0000320) NA (NA) NA (NA) +0410_00049 C46H77NO17 17.61 CCC1C(C=C(C=CC(=O)C(CC(C(C(C(CC(=O)O1)O)C)OC2C(C(C(C(O2)C)OC3CC(C(C(O3)C)O)(C)O)N(C)C)O)CC=O)C)C)COC4C(C(C(C(O4)C)O)OC)OC InChI=1S/C46H77NO17/c1-13-33-30(22-58-45-42(57-12)41(56-11)37(52)26(5)60-45)18-23(2)14-15-31(49)24(3)19-29(16-17-48)39(25(4)32(50)20-34(51)62-33)64-44-38(53)36(47(9)10)40(27(6)61-44)63-35-21-46(8,55)43(54)28(7)59-35/h14-15,17-18,24-30,32-33,35-45,50,52-55H,13,16,19-22H2,1-12H3 WBPYTXDJUQJLPQ-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbohydrates and carbohydrate conjugates (CHEMONTID:0000011) Aminosaccharides (CHEMONTID:0003305) Aminoglycosides (CHEMONTID:0000282) +0410_00050 C21H27NO 17.62 CCC(=O)C(CC(C)N(C)C)(C1=CC=CC=C1)C2=CC=CC=C2 InChI=1S/C21H27NO/c1-5-20(23)21(16-17(2)22(3)4,18-12-8-6-9-13-18)19-14-10-7-11-15-19/h6-15,17H,5,16H2,1-4H3 USSIQXCVUWKGNF-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Diphenylmethanes (CHEMONTID:0000369) NA (NA) NA (NA) +0410_00051 C14H14N8O4S3 17.62 CC1=NN=C(S1)SCC2=C(N3C(C(C3=O)NC(=O)CN4C=NN=N4)SC2)C(=O)O InChI=1S/C14H14N8O4S3/c1-6-17-18-14(29-6)28-4-7-3-27-12-9(11(24)22(12)10(7)13(25)26)16-8(23)2-21-5-15-19-20-21/h5,9,12H,2-4H2,1H3,(H,16,23)(H,25,26) MLYYVTUWGNIJIB-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0410_00052 C20H23N 17.87 CN(C)CCC=C1C2=CC=CC=C2CCC3=CC=CC=C31 InChI=1S/C20H23N/c1-21(2)15-7-12-20-18-10-5-3-8-16(18)13-14-17-9-4-6-11-19(17)20/h3-6,8-12H,7,13-15H2,1-2H3 KRMDCWKBEZIMAB-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Dibenzocycloheptenes (CHEMONTID:0000019) NA (NA) NA (NA) NA (NA) +0410_00053 C19H21N 18.02 CNCCC=C1C2=CC=CC=C2CCC3=CC=CC=C31 InChI=1S/C19H21N/c1-20-14-6-11-19-17-9-4-2-7-15(17)12-13-16-8-3-5-10-18(16)19/h2-5,7-11,20H,6,12-14H2,1H3 PHVGLTMQBUFIQQ-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Dibenzocycloheptenes (CHEMONTID:0000019) NA (NA) NA (NA) NA (NA) +0410_00054 C13H11NO5 18.28 CCN1C=C(C(=O)C2=CC3=C(C=C21)OCO3)C(=O)O InChI=1S/C13H11NO5/c1-2-14-5-8(13(16)17)12(15)7-3-10-11(4-9(7)14)19-6-18-10/h3-5H,2,6H2,1H3,(H,16,17) KYGZCKSPAKDVKC-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Quinolines and derivatives (CHEMONTID:0001253) Quinoline carboxylic acids (CHEMONTID:0002552) NA (NA) NA (NA) +0410_00055 C12H21NO8S 18.34 CC1(OC2COC3(C(C2O1)OC(O3)(C)C)COS(=O)(=O)N)C InChI=1S/C12H21NO8S/c1-10(2)18-7-5-16-12(6-17-22(13,14)15)9(8(7)19-10)20-11(3,4)21-12/h7-9H,5-6H2,1-4H3,(H2,13,14,15) KJADKKWYZYXHBB-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Dioxolopyrans (CHEMONTID:0001985) NA (NA) NA (NA) NA (NA) +0410_00056 C17H19N3O3S 18.72 CC1=CN=C(C(=C1OC)C)CS(=O)C2=NC3=C(N2)C=C(C=C3)OC InChI=1S/C17H19N3O3S/c1-10-8-18-15(11(2)16(10)23-4)9-24(21)17-19-13-6-5-12(22-3)7-14(13)20-17/h5-8H,9H2,1-4H3,(H,19,20) SUBDBMMJDZJVOS-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Benzimidazoles (CHEMONTID:0000294) Sulfinylbenzimidazoles (CHEMONTID:0001891) NA (NA) NA (NA) +0410_00057 C38H72N2O12 18.73 CCC1C(C(C(N(CC(CC(C(C(C(C(C(=O)O1)C)OC2CC(C(C(O2)C)O)(C)OC)C)OC3C(C(CC(O3)C)N(C)C)O)(C)O)C)C)C)O)(C)O InChI=1S/C38H72N2O12/c1-15-27-38(10,46)31(42)24(6)40(13)19-20(2)17-36(8,45)33(52-35-29(41)26(39(11)12)16-21(3)48-35)22(4)30(23(5)34(44)50-27)51-28-18-37(9,47-14)32(43)25(7)49-28/h20-33,35,41-43,45-46H,15-19H2,1-14H3 MQTOSJVFKKJCRP-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbohydrates and carbohydrate conjugates (CHEMONTID:0000011) Aminosaccharides (CHEMONTID:0003305) Aminoglycosides (CHEMONTID:0000282) +0410_00058 C38H69NO13 18.73 CCC1C(C(C(C(=O)C(CC(C(C(C(C(C(=O)O1)C)OC2CC(C(C(O2)C)O)(C)OC)C)OC3C(C(CC(O3)C)N(C)C)O)(C)OC)C)C)O)(C)O InChI=1S/C38H69NO13/c1-15-26-38(10,45)31(42)21(4)28(40)19(2)17-37(9,47-14)33(52-35-29(41)25(39(11)12)16-20(3)48-35)22(5)30(23(6)34(44)50-26)51-27-18-36(8,46-13)32(43)24(7)49-27/h19-27,29-33,35,41-43,45H,15-18H2,1-14H3 AGOYDEPGAOXOCK-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbohydrates and carbohydrate conjugates (CHEMONTID:0000011) Aminosaccharides (CHEMONTID:0003305) Aminoglycosides (CHEMONTID:0000282) +0410_00059 C21H28O5 20.03 CC12CCC(=O)C=C1CCC3C2C(=O)CC4(C3CCC4(C(=O)CO)O)C InChI=1S/C21H28O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h9,14-15,18,22,26H,3-8,10-11H2,1-2H3 MFYSYFVPBJMHGN-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Steroids and steroid derivatives (CHEMONTID:0000258) Hydroxysteroids (CHEMONTID:0001295) 21-hydroxysteroids (CHEMONTID:0003095) NA (NA) +0410_00060 C15H12N2O 20.16 C1=CC=C2C(=C1)C=CC3=CC=CC=C3N2C(=O)N InChI=1S/C15H12N2O/c16-15(18)17-13-7-3-1-5-11(13)9-10-12-6-2-4-8-14(12)17/h1-10H,(H2,16,18) FFGPTBGBLSHEPO-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Benzazepines (CHEMONTID:0000293) Dibenzazepines (CHEMONTID:0000320) NA (NA) NA (NA) +0410_00061 C15H11N3O3 20.43 C1C(=O)NC2=C(C=C(C=C2)[N+](=O)[O-])C(=N1)C3=CC=CC=C3 InChI=1S/C15H11N3O3/c19-14-9-16-15(10-4-2-1-3-5-10)12-8-11(18(20)21)6-7-13(12)17-14/h1-8H,9H2,(H,17,19) KJONHKAYOJNZEC-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Benzodiazepines (CHEMONTID:0000295) 1,4-benzodiazepines (CHEMONTID:0004097) NA (NA) NA (NA) +0410_00062 C21H30O5 20.63 CC12CCC(=O)C=C1CCC3C2C(CC4(C3CCC4(C(=O)CO)O)C)O InChI=1S/C21H30O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h9,14-16,18,22,24,26H,3-8,10-11H2,1-2H3 JYGXADMDTFJGBT-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Steroids and steroid derivatives (CHEMONTID:0000258) Hydroxysteroids (CHEMONTID:0001295) 21-hydroxysteroids (CHEMONTID:0003095) NA (NA) +0410_00063 C22H30O5 21.4 CC1CC2C3CCC(C3(CC(C2C4(C1=CC(=O)C=C4)C)O)C)(C(=O)CO)O InChI=1S/C22H30O5/c1-12-8-14-15-5-7-22(27,18(26)11-23)21(15,3)10-17(25)19(14)20(2)6-4-13(24)9-16(12)20/h4,6,9,12,14-15,17,19,23,25,27H,5,7-8,10-11H2,1-3H3 VHRSUDSXCMQTMA-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Steroids and steroid derivatives (CHEMONTID:0000258) Hydroxysteroids (CHEMONTID:0001295) 21-hydroxysteroids (CHEMONTID:0003095) NA (NA) +0410_00064 C16H14O3 21.83 CC(C1=CC(=CC=C1)C(=O)C2=CC=CC=C2)C(=O)O InChI=1S/C16H14O3/c1-11(16(18)19)13-8-5-9-14(10-13)15(17)12-6-3-2-4-7-12/h2-11H,1H3,(H,18,19) DKYWVDODHFEZIM-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Benzophenones (CHEMONTID:0000120) NA (NA) NA (NA) +0410_00065 C24H29N5O3 24.41 CCCCC(=O)N(CC1=CC=C(C=C1)C2=CC=CC=C2C3=NNN=N3)C(C(C)C)C(=O)O InChI=1S/C24H29N5O3/c1-4-5-10-21(30)29(22(16(2)3)24(31)32)15-17-11-13-18(14-12-17)19-8-6-7-9-20(19)23-25-27-28-26-23/h6-9,11-14,16,22H,4-5,10,15H2,1-3H3,(H,31,32)(H,25,26,27,28) ACWBQPMHZXGDFX-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0410_00066 C21H30O2 24.8 CC(=O)C1CCC2C1(CCC3C2CCC4=CC(=O)CCC34C)C InChI=1S/C21H30O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h12,16-19H,4-11H2,1-3H3 RJKFOVLPORLFTN-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Steroids and steroid derivatives (CHEMONTID:0000258) Pregnane steroids (CHEMONTID:0003569) Gluco/mineralocorticoids, progestogins and derivatives (CHEMONTID:0001468) NA (NA) +0410_00067 C22H30O4 26.95 CCCCCC1=CC(=C2C3C=C(CCC3C(OC2=C1C(=O)O)(C)C)C)O InChI=1S/C22H30O4/c1-5-6-7-8-14-12-17(23)19-15-11-13(2)9-10-16(15)22(3,4)26-20(19)18(14)21(24)25/h11-12,15-16,23H,5-10H2,1-4H3,(H,24,25) VITZNDKHSIWPSR-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Benzopyrans (CHEMONTID:0000123) 1-benzopyrans (CHEMONTID:0003410) 2,2-dimethyl-1-benzopyrans (CHEMONTID:0003522) NA (NA) +0410_00068 C25H38O5 27.15 CCC(C)(C)C(=O)OC1CC(C=C2C1C(C(C=C2)C)CCC3CC(CC(=O)O3)O)C InChI=1S/C25H38O5/c1-6-25(4,5)24(28)30-21-12-15(2)11-17-8-7-16(3)20(23(17)21)10-9-19-13-18(26)14-22(27)29-19/h7-8,11,15-16,18-21,23,26H,6,9-10,12-14H2,1-5H3 RYMZZMVNJRMUDD-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Lactones (CHEMONTID:0000050) Delta valerolactones (CHEMONTID:0001244) NA (NA) NA (NA) diff --git a/processed_data/0410/0410_rtdata_isomeric_success.tsv b/processed_data/0410/0410_rtdata_isomeric_success.tsv new file mode 100644 index 000000000..5600e25b6 --- /dev/null +++ b/processed_data/0410/0410_rtdata_isomeric_success.tsv @@ -0,0 +1,69 @@ +id name formula rt smiles.std inchi.std inchikey.std classyfire.kingdom classyfire.superclass classyfire.class classyfire.subclass classyfire.level5 classyfire.level6 comment +0410_00001 C4H11N5 3.04 CN(C)C(=N)N=C(N)N InChI=1S/C4H11N5/c1-9(2)4(7)8-3(5)6/h1-2H3,(H5,5,6,7,8) XZWYZXLIPXDOLR-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic nitrogen compounds (CHEMONTID:0004707) Organonitrogen compounds (CHEMONTID:0000278) Guanidines (CHEMONTID:0000375) Biguanides (CHEMONTID:0000474) NA (NA) +0410_00002 C14H23NO3 3.15 CCOC1=CC(=C(C=C1CC(C)N)OCC)OC InChI=1S/C14H23NO3/c1-5-17-12-9-13(16-4)14(18-6-2)8-11(12)7-10(3)15/h8-10H,5-7,15H2,1-4H3 IVHFHHXLFFHTTA-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Phenethylamines (CHEMONTID:0000186) Amphetamines and derivatives (CHEMONTID:0000188) NA (NA) +0410_00003 C17H19NO3 9.52 CN1CC[C@]23[C@@H]4[C@H]1CC5=C2C(=C(C=C5)O)O[C@H]3[C@H](C=C4)O InChI=1S/C17H19NO3/c1-18-7-6-17-10-3-5-13(20)16(17)21-15-12(19)4-2-9(14(15)17)8-11(10)18/h2-5,10-11,13,16,19-20H,6-8H2,1H3/t10-,11+,13-,16-,17-/m0/s1 BQJCRHHNABKAKU-KBQPJGBKSA-N Organic compounds (CHEMONTID:0000000) Alkaloids and derivatives (CHEMONTID:0000279) Morphinans (CHEMONTID:0000058) NA (NA) NA (NA) NA (NA) +0410_00004 C9H13NO 10.9 C[C@H]([C@H](C1=CC=CC=C1)O)N InChI=1S/C9H13NO/c1-7(10)9(11)8-5-3-2-4-6-8/h2-7,9,11H,10H2,1H3/t7-,9-/m1/s1 DLNKOYKMWOXYQA-VXNVDRBHSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Phenylpropanes (CHEMONTID:0002811) NA (NA) NA (NA) +0410_00005 C16H19N3O5S 11.17 CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)NC(=O)[C@@H](C3=CC=C(C=C3)O)N)C(=O)O)C InChI=1S/C16H19N3O5S/c1-16(2)11(15(23)24)19-13(22)10(14(19)25-16)18-12(21)9(17)7-3-5-8(20)6-4-7/h3-6,9-11,14,20H,17H2,1-2H3,(H,18,21)(H,23,24)/t9-,10-,11+,14-/m1/s1 LSQZJLSUYDQPKJ-NJBDSQKTSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Lactams (CHEMONTID:0000160) Beta lactams (CHEMONTID:0000162) Penams (CHEMONTID:0000172) Penicillins (CHEMONTID:0000174) +0410_00006 C15H25NO3 11.24 CC(C)NCC(COC1=CC=C(C=C1)CCOC)O InChI=1S/C15H25NO3/c1-12(2)16-10-14(17)11-19-15-6-4-13(5-7-15)8-9-18-3/h4-7,12,14,16-17H,8-11H2,1-3H3 IUBSYMUCCVWXPE-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Phenols (CHEMONTID:0000134) Tyrosols and derivatives (CHEMONTID:0000139) NA (NA) NA (NA) +0410_00007 C14H22N2O3 11.3 CC(C)NCC(COC1=CC=C(C=C1)CC(=O)N)O InChI=1S/C14H22N2O3/c1-10(2)16-8-12(17)9-19-13-5-3-11(4-6-13)7-14(15)18/h3-6,10,12,16-17H,7-9H2,1-2H3,(H2,15,18) METKIMKYRPQLGS-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Phenylacetamides (CHEMONTID:0002363) NA (NA) NA (NA) +0410_00008 C13H22N4O3S 11.37 CN/C(=C\[N+](=O)[O-])/NCCSCC1=CC=C(O1)CN(C)C InChI=1S/C13H22N4O3S/c1-14-13(9-17(18)19)15-6-7-21-10-12-5-4-11(20-12)8-16(2)3/h4-5,9,14-15H,6-8,10H2,1-3H3/b13-9+ VMXUWOKSQNHOCA-UKTHLTGXSA-N Organic compounds (CHEMONTID:0000000) Organic nitrogen compounds (CHEMONTID:0004707) Organonitrogen compounds (CHEMONTID:0000278) Amines (CHEMONTID:0002449) Aralkylamines (CHEMONTID:0003899) NA (NA) +0410_00009 C10H16N6S 11.51 CC1=C(N=CN1)CSCCNC(=NC)NC#N InChI=1S/C10H16N6S/c1-8-9(16-7-15-8)5-17-4-3-13-10(12-2)14-6-11/h7H,3-5H2,1-2H3,(H,15,16)(H2,12,13,14) AQIXAKUUQRKLND-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Azoles (CHEMONTID:0000436) Imidazoles (CHEMONTID:0000078) NA (NA) NA (NA) +0410_00010 C10H15NO 11.74 C[C@@H]([C@@H](C1=CC=CC=C1)O)NC InChI=1S/C10H15NO/c1-8(11-2)10(12)9-6-4-3-5-7-9/h3-8,10-12H,1-2H3/t8-,10-/m0/s1 KWGRBVOPPLSCSI-WPRPVWTQSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Phenylpropanes (CHEMONTID:0002811) NA (NA) NA (NA) +0410_00011 C16H17N3O4S 11.78 CC1=C(N2[C@@H]([C@@H](C2=O)NC(=O)[C@@H](C3=CC=CC=C3)N)SC1)C(=O)O InChI=1S/C16H17N3O4S/c1-8-7-24-15-11(14(21)19(15)12(8)16(22)23)18-13(20)10(17)9-5-3-2-4-6-9/h2-6,10-11,15H,7,17H2,1H3,(H,18,20)(H,22,23)/t10-,11-,15-/m1/s1 ZAIPMKNFIOOWCQ-UEKVPHQBSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Lactams (CHEMONTID:0000160) Beta lactams (CHEMONTID:0000162) Cephems (CHEMONTID:0000168) Cephalosporins (CHEMONTID:0000173) +0410_00012 C16H17N3O5S 11.78 CC1=C(N2[C@@H]([C@@H](C2=O)NC(=O)[C@@H](C3=CC=C(C=C3)O)N)SC1)C(=O)O InChI=1S/C16H17N3O5S/c1-7-6-25-15-11(14(22)19(15)12(7)16(23)24)18-13(21)10(17)8-2-4-9(20)5-3-8/h2-5,10-11,15,20H,6,17H2,1H3,(H,18,21)(H,23,24)/t10-,11-,15-/m1/s1 BOEGTKLJZSQCCD-UEKVPHQBSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Lactams (CHEMONTID:0000160) Beta lactams (CHEMONTID:0000162) Cephems (CHEMONTID:0000168) Cephalosporins (CHEMONTID:0000173) +0410_00013 C18H21NO3 11.79 CN1CC[C@]23[C@@H]4[C@H]1CC5=C2C(=C(C=C5)OC)O[C@H]3[C@H](C=C4)O InChI=1S/C18H21NO3/c1-19-8-7-18-11-4-5-13(20)17(18)22-16-14(21-2)6-3-10(15(16)18)9-12(11)19/h3-6,11-13,17,20H,7-9H2,1-2H3/t11-,12+,13-,17-,18-/m0/s1 OROGSEYTTFOCAN-DNJOTXNNSA-N Organic compounds (CHEMONTID:0000000) Alkaloids and derivatives (CHEMONTID:0000279) Morphinans (CHEMONTID:0000058) NA (NA) NA (NA) NA (NA) +0410_00014 C18H21NO4 12.1 CN1CC[C@]23[C@@H]4C(=O)CC[C@]2([C@H]1CC5=C3C(=C(C=C5)OC)O4)O InChI=1S/C18H21NO4/c1-19-8-7-17-14-10-3-4-12(22-2)15(14)23-16(17)11(20)5-6-18(17,21)13(19)9-10/h3-4,13,16,21H,5-9H2,1-2H3/t13-,16+,17+,18-/m1/s1 BRUQQQPBMZOVGD-XFKAJCMBSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Phenanthrenes and derivatives (CHEMONTID:0000025) NA (NA) NA (NA) NA (NA) +0410_00015 C19H21NO4 12.47 CC(=O)O[C@H]1C=C[C@H]2[C@H]3CC4=C5[C@]2([C@H]1OC5=C(C=C4)O)CCN3C InChI=1S/C19H21NO4/c1-10(21)23-15-6-4-12-13-9-11-3-5-14(22)17-16(11)19(12,18(15)24-17)7-8-20(13)2/h3-6,12-13,15,18,22H,7-9H2,1-2H3/t12-,13+,15-,18-,19-/m0/s1 JJGYGPZNTOPXGV-SSTWWWIQSA-N Organic compounds (CHEMONTID:0000000) Alkaloids and derivatives (CHEMONTID:0000279) Morphinans (CHEMONTID:0000058) NA (NA) NA (NA) NA (NA) +0410_00016 C17H20N4S 12.57 CC1=CC2=C(S1)NC3=CC=CC=C3N=C2N4CCN(CC4)C InChI=1S/C17H20N4S/c1-12-11-13-16(21-9-7-20(2)8-10-21)18-14-5-3-4-6-15(14)19-17(13)22-12/h3-6,11,19H,7-10H2,1-2H3 KVWDHTXUZHCGIO-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Benzodiazepines (CHEMONTID:0000295) NA (NA) NA (NA) NA (NA) +0410_00017 C9H13N 12.62 CC(CC1=CC=CC=C1)N InChI=1S/C9H13N/c1-8(10)7-9-5-3-2-4-6-9/h2-6,8H,7,10H2,1H3 KWTSXDURSIMDCE-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Phenethylamines (CHEMONTID:0000186) Amphetamines and derivatives (CHEMONTID:0000188) NA (NA) +0410_00018 C10H15N 12.77 C[C@@H](CC1=CC=CC=C1)NC InChI=1S/C10H15N/c1-9(11-2)8-10-6-4-3-5-7-10/h3-7,9,11H,8H2,1-2H3/t9-/m0/s1 MYWUZJCMWCOHBA-VIFPVBQESA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Phenethylamines (CHEMONTID:0000186) Amphetamines and derivatives (CHEMONTID:0000188) NA (NA) +0410_00019 C14H18N4O3 12.91 COC1=CC(=CC(=C1OC)OC)CC2=CN=C(N=C2N)N InChI=1S/C14H18N4O3/c1-19-10-5-8(6-11(20-2)12(10)21-3)4-9-7-17-14(16)18-13(9)15/h5-7H,4H2,1-3H3,(H4,15,16,17,18) IEDVJHCEMCRBQM-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Phenol ethers (CHEMONTID:0002341) Anisoles (CHEMONTID:0000138) NA (NA) NA (NA) +0410_00020 C10H13NO2 12.92 CC(CC1=CC2=C(C=C1)OCO2)N InChI=1S/C10H13NO2/c1-7(11)4-8-2-3-9-10(5-8)13-6-12-9/h2-3,5,7H,4,6,11H2,1H3 NGBBVGZWCFBOGO-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Benzodioxoles (CHEMONTID:0000296) NA (NA) NA (NA) NA (NA) +0410_00021 C11H15NO2 13 CC(CC1=CC2=C(C=C1)OCO2)NC InChI=1S/C11H15NO2/c1-8(12-2)5-9-3-4-10-11(6-9)14-7-13-10/h3-4,6,8,12H,5,7H2,1-2H3 SHXWCVYOXRDMCX-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Benzodioxoles (CHEMONTID:0000296) NA (NA) NA (NA) NA (NA) +0410_00022 C6H8N4O4 13.19 CN1C(=CN=C1COC(=O)N)[N+](=O)[O-] InChI=1S/C6H8N4O4/c1-9-4(3-14-6(7)11)8-2-5(9)10(12)13/h2H,3H2,1H3,(H2,7,11) PQFRTXSWDXZRRS-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Azoles (CHEMONTID:0000436) Imidazoles (CHEMONTID:0000078) Substituted imidazoles (CHEMONTID:0002310) Nitroimidazoles (CHEMONTID:0000242) +0410_00023 C8H9NO2 13.34 CC(=O)NC1=CC=C(C=C1)O InChI=1S/C8H9NO2/c1-6(10)9-7-2-4-8(11)5-3-7/h2-5,11H,1H3,(H,9,10) RZVAJINKPMORJF-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Phenols (CHEMONTID:0000134) 1-hydroxy-2-unsubstituted benzenoids (CHEMONTID:0004646) NA (NA) NA (NA) +0410_00024 C6H9N3O3 13.34 CC1=NC=C(N1CCO)[N+](=O)[O-] InChI=1S/C6H9N3O3/c1-5-7-4-6(9(11)12)8(5)2-3-10/h4,10H,2-3H2,1H3 VAOCPAMSLUNLGC-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Azoles (CHEMONTID:0000436) Imidazoles (CHEMONTID:0000078) Substituted imidazoles (CHEMONTID:0002310) Nitroimidazoles (CHEMONTID:0000242) +0410_00025 C14H22N2O 13.4 CCN(CC)CC(=O)NC1=C(C=CC=C1C)C InChI=1S/C14H22N2O/c1-5-16(6-2)10-13(17)15-14-11(3)8-7-9-12(14)4/h7-9H,5-6,10H2,1-4H3,(H,15,17) NNJVILVZKWQKPM-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Xylenes (CHEMONTID:0004208) m-Xylenes (CHEMONTID:0004209) NA (NA) +0410_00026 C12H17NO2 13.45 CCNC(C)CC1=CC2=C(C=C1)OCO2 InChI=1S/C12H17NO2/c1-3-13-9(2)6-10-4-5-11-12(7-10)15-8-14-11/h4-5,7,9,13H,3,6,8H2,1-2H3 PVXVWWANJIWJOO-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Benzodioxoles (CHEMONTID:0000296) NA (NA) NA (NA) NA (NA) +0410_00027 C17H19N3O 13.63 CN1CCN2C(C1)C3=CC=CC=C3CC4=C2N=CC(=C4)O InChI=1S/C17H19N3O/c1-19-6-7-20-16(11-19)15-5-3-2-4-12(15)8-13-9-14(21)10-18-17(13)20/h2-5,9-10,16,21H,6-8,11H2,1H3 DAWYIZBOUQIVNX-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Piperazinoazepines (CHEMONTID:0002000) NA (NA) NA (NA) NA (NA) +0410_00028 C8H14N2O2 13.7 CC[C@@H](C(=O)N)N1CCCC1=O InChI=1S/C8H14N2O2/c1-2-6(8(9)12)10-5-3-4-7(10)11/h6H,2-5H2,1H3,(H2,9,12)/t6-/m0/s1 HPHUVLMMVZITSG-LURJTMIESA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0410_00029 C14H20N2O 13.92 CCC(=O)N(C1CCNCC1)C2=CC=CC=C2 InChI=1S/C14H20N2O/c1-2-14(17)16(12-6-4-3-5-7-12)13-8-10-15-11-9-13/h3-7,13,15H,2,8-11H2,1H3 PMCBDBWCQQBSRJ-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Anilides (CHEMONTID:0000285) NA (NA) NA (NA) +0410_00030 C21H23NO5 14.07 CC(=O)O[C@H]1C=C[C@H]2[C@H]3CC4=C5[C@]2([C@H]1OC5=C(C=C4)OC(=O)C)CCN3C InChI=1S/C21H23NO5/c1-11(23)25-16-6-4-13-10-15-14-5-7-17(26-12(2)24)20-21(14,8-9-22(15)3)18(13)19(16)27-20/h4-7,14-15,17,20H,8-10H2,1-3H3/t14-,15+,17-,20-,21-/m0/s1 GVGLGOZIDCSQPN-PVHGPHFFSA-N Organic compounds (CHEMONTID:0000000) Alkaloids and derivatives (CHEMONTID:0000279) Morphinans (CHEMONTID:0000058) NA (NA) NA (NA) NA (NA) +0410_00031 C16H25NO2 14.19 CN(C)C[C@H]1CCCC[C@@]1(C2=CC(=CC=C2)OC)O InChI=1S/C16H25NO2/c1-17(2)12-14-7-4-5-10-16(14,18)13-8-6-9-15(11-13)19-3/h6,8-9,11,14,18H,4-5,7,10,12H2,1-3H3/t14-,16+/m1/s1 TVYLLZQTGLZFBW-ZBFHGGJFSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Phenol ethers (CHEMONTID:0002341) Anisoles (CHEMONTID:0000138) NA (NA) NA (NA) +0410_00032 C17H21NO4 14.29 CN1[C@H]2CC[C@@H]1[C@H]([C@H](C2)OC(=O)C3=CC=CC=C3)C(=O)OC InChI=1S/C17H21NO4/c1-18-12-8-9-13(18)15(17(20)21-2)14(10-12)22-16(19)11-6-4-3-5-7-11/h3-7,12-15H,8-10H2,1-2H3/t12-,13+,14-,15+/m0/s1 ZPUCINDJVBIVPJ-LJISPDSOSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Benzoic acids and derivatives (CHEMONTID:0000176) Benzoic acid esters (CHEMONTID:0001350) NA (NA) +0410_00033 C22H24N2O8 14.5 C[C@@]1([C@H]2C[C@H]3[C@@H](C(=O)C(=C([C@]3(C(=O)C2=C(C4=C1C=CC=C4O)O)O)O)C(=O)N)N(C)C)O InChI=1S/C22H24N2O8/c1-21(31)8-5-4-6-11(25)12(8)16(26)13-9(21)7-10-15(24(2)3)17(27)14(20(23)30)19(29)22(10,32)18(13)28/h4-6,9-10,15,25-26,29,31-32H,7H2,1-3H3,(H2,23,30)/t9-,10-,15-,21+,22-/m0/s1 NWXMGUDVXFXRIG-WESIUVDSSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Tetracyclines (CHEMONTID:0000181) NA (NA) NA (NA) NA (NA) +0410_00034 C11H13N3O3S 14.56 CC1=C(ON=C1C)NS(=O)(=O)C2=CC=C(C=C2)N InChI=1S/C11H13N3O3S/c1-7-8(2)13-17-11(7)14-18(15,16)10-5-3-9(12)4-6-10/h3-6,14H,12H2,1-2H3 NHUHCSRWZMLRLA-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Benzenesulfonamides (CHEMONTID:0000031) Aminobenzenesulfonamides (CHEMONTID:0001925) NA (NA) +0410_00035 C17H19N3 14.62 CN1CCN2C(C1)C3=CC=CC=C3CC4=C2N=CC=C4 InChI=1S/C17H19N3/c1-19-9-10-20-16(12-19)15-7-3-2-5-13(15)11-14-6-4-8-18-17(14)20/h2-8,16H,9-12H2,1H3 RONZAEMNMFQXRA-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Piperazinoazepines (CHEMONTID:0002000) NA (NA) NA (NA) NA (NA) +0410_00036 C22H24N2O9 14.8 C[C@@]1([C@H]2[C@@H]([C@H]3[C@@H](C(=O)C(=C([C@]3(C(=O)C2=C(C4=C1C=CC=C4O)O)O)O)C(=O)N)N(C)C)O)O InChI=1S/C22H24N2O9/c1-21(32)7-5-4-6-8(25)9(7)15(26)10-12(21)17(28)13-14(24(2)3)16(27)11(20(23)31)19(30)22(13,33)18(10)29/h4-6,12-14,17,25-26,28,30,32-33H,1-3H3,(H2,23,31)/t12-,13-,14+,17+,21-,22+/m1/s1 OWFJMIVZYSDULZ-PXOLEDIWSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Tetracyclines (CHEMONTID:0000181) NA (NA) NA (NA) NA (NA) +0410_00037 C20H25N3O 15.06 CCN(CC)C(=O)[C@H]1CN([C@@H]2CC3=CNC4=CC=CC(=C34)C2=C1)C InChI=1S/C20H25N3O/c1-4-23(5-2)20(24)14-9-16-15-7-6-8-17-19(15)13(11-21-17)10-18(16)22(3)12-14/h6-9,11,14,18,21H,4-5,10,12H2,1-3H3/t14-,18-/m1/s1 VAYOSLLFUXYJDT-RDTXWAMCSA-N Organic compounds (CHEMONTID:0000000) Alkaloids and derivatives (CHEMONTID:0000279) Ergoline and derivatives (CHEMONTID:0002679) Lysergic acids and derivatives (CHEMONTID:0002680) NA (NA) NA (NA) +0410_00038 C8H10N4O2 15.23 CN1C=NC2=C1C(=O)N(C(=O)N2C)C InChI=1S/C8H10N4O2/c1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2/h4H,1-3H3 RYYVLZVUVIJVGH-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Imidazopyrimidines (CHEMONTID:0001797) Purines and purine derivatives (CHEMONTID:0000245) Xanthines (CHEMONTID:0000247) NA (NA) +0410_00039 C16H19NO4 15.65 CN1[C@H]2CC[C@@H]1[C@H]([C@H](C2)OC(=O)C3=CC=CC=C3)C(=O)O InChI=1S/C16H19NO4/c1-17-11-7-8-12(17)14(15(18)19)13(9-11)21-16(20)10-5-3-2-4-6-10/h2-6,11-14H,7-9H2,1H3,(H,18,19)/t11-,12+,13-,14+/m0/s1 GVGYEFKIHJTNQZ-RFQIPJPRSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Benzoic acids and derivatives (CHEMONTID:0000176) Benzoic acid esters (CHEMONTID:0001350) NA (NA) +0410_00040 C17H27NO2 15.74 CN(C)CC(C1=CC=C(C=C1)OC)C2(CCCCC2)O InChI=1S/C17H27NO2/c1-18(2)13-16(17(19)11-5-4-6-12-17)14-7-9-15(20-3)10-8-14/h7-10,16,19H,4-6,11-13H2,1-3H3 PNVNVHUZROJLTJ-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Phenol ethers (CHEMONTID:0002341) Anisoles (CHEMONTID:0000138) NA (NA) NA (NA) +0410_00041 C22H28N2O 15.75 CCC(=O)N(C1CCN(CC1)CCC2=CC=CC=C2)C3=CC=CC=C3 InChI=1S/C22H28N2O/c1-2-22(25)24(20-11-7-4-8-12-20)21-14-17-23(18-15-21)16-13-19-9-5-3-6-10-19/h3-12,21H,2,13-18H2,1H3 PJMPHNIQZUBGLI-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Piperidines (CHEMONTID:0000195) Fentanyls (CHEMONTID:0000372) NA (NA) NA (NA) +0410_00042 C14H15O2PS2 16.18 CCOP(=O)(SC1=CC=CC=C1)SC2=CC=CC=C2 InChI=1S/C14H15O2PS2/c1-2-16-17(15,18-13-9-5-3-6-10-13)19-14-11-7-4-8-12-14/h3-12H,2H2,1H3 AWZOLILCOUMRDG-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) NA (NA) NA (NA) NA (NA) +0410_00043 C16H21NO2 16.22 CC(C)NCC(COC1=CC=CC2=CC=CC=C21)O InChI=1S/C16H21NO2/c1-12(2)17-10-14(18)11-19-16-9-5-7-13-6-3-4-8-15(13)16/h3-9,12,14,17-18H,10-11H2,1-2H3 AQHHHDLHHXJYJD-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Naphthalenes (CHEMONTID:0000023) NA (NA) NA (NA) NA (NA) +0410_00044 C19H21NO 16.67 CN(C)CCC=C1C2=CC=CC=C2COC3=CC=CC=C31 InChI=1S/C19H21NO/c1-20(2)13-7-11-17-16-9-4-3-8-15(16)14-21-19-12-6-5-10-18(17)19/h3-6,8-12H,7,13-14H2,1-2H3 ODQWQRRAPPTVAG-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Benzoxepines (CHEMONTID:0001910) Dibenzoxepines (CHEMONTID:0001988) NA (NA) NA (NA) +0410_00045 C29H41NO4 16.82 C[C@]([C@H]1C[C@@]23CC[C@@]1([C@H]4[C@@]25CCN([C@@H]3CC6=C5C(=C(C=C6)O)O4)CC7CC7)OC)(C(C)(C)C)O InChI=1S/C29H41NO4/c1-25(2,3)26(4,32)20-15-27-10-11-29(20,33-5)24-28(27)12-13-30(16-17-6-7-17)21(27)14-18-8-9-19(31)23(34-24)22(18)28/h8-9,17,20-21,24,31-32H,6-7,10-16H2,1-5H3/t20-,21-,24-,26+,27-,28+,29-/m1/s1 RMRJXGBAOAMLHD-IHFGGWKQSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Phenanthrenes and derivatives (CHEMONTID:0000025) NA (NA) NA (NA) NA (NA) +0410_00046 C12H14N2O2 17.12 CCC1(C(=O)NCNC1=O)C2=CC=CC=C2 InChI=1S/C12H14N2O2/c1-2-12(9-6-4-3-5-7-9)10(15)13-8-14-11(12)16/h3-7H,2,8H2,1H3,(H,13,15)(H,14,16) DQMZLTXERSFNPB-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Diazines (CHEMONTID:0001346) Pyrimidines and pyrimidine derivatives (CHEMONTID:0000075) Hydropyrimidines (CHEMONTID:0002202) NA (NA) +0410_00047 C28H47NO4S 17.31 CCN(CC)CCSCC(=O)O[C@@H]1C[C@@]([C@H]([C@@H]([C@@]23CC[C@H]([C@@]1([C@@H]2C(=O)CC3)C)C)C)O)(C)C=C InChI=1S/C28H47NO4S/c1-8-26(6)17-22(33-23(31)18-34-16-15-29(9-2)10-3)27(7)19(4)11-13-28(20(5)25(26)32)14-12-21(30)24(27)28/h8,19-20,22,24-25,32H,1,9-18H2,2-7H3/t19-,20+,22-,24+,25+,26-,27+,28+/m1/s1 UURAUHCOJAIIRQ-QGLSALSOSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Prenol lipids (CHEMONTID:0000259) Diterpenoids (CHEMONTID:0001551) Mutilane diterpenoids (CHEMONTID:0002930) Mutilin derivatives (CHEMONTID:0002002) +0410_00048 C19H24N2 17.57 CN(C)CCCN1C2=CC=CC=C2CCC3=CC=CC=C31 InChI=1S/C19H24N2/c1-20(2)14-7-15-21-18-10-5-3-8-16(18)12-13-17-9-4-6-11-19(17)21/h3-6,8-11H,7,12-15H2,1-2H3 BCGWQEUPMDMJNV-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Benzazepines (CHEMONTID:0000293) Dibenzazepines (CHEMONTID:0000320) NA (NA) NA (NA) +0410_00049 C46H77NO17 17.61 CC[C@@H]1[C@H](/C=C(/C=C/C(=O)[C@@H](C[C@@H]([C@@H]([C@H]([C@@H](CC(=O)O1)O)C)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C)O[C@H]3C[C@@]([C@H]([C@@H](O3)C)O)(C)O)N(C)C)O)CC=O)C)\C)CO[C@H]4[C@@H]([C@@H]([C@@H]([C@H](O4)C)O)OC)OC InChI=1S/C46H77NO17/c1-13-33-30(22-58-45-42(57-12)41(56-11)37(52)26(5)60-45)18-23(2)14-15-31(49)24(3)19-29(16-17-48)39(25(4)32(50)20-34(51)62-33)64-44-38(53)36(47(9)10)40(27(6)61-44)63-35-21-46(8,55)43(54)28(7)59-35/h14-15,17-18,24-30,32-33,35-45,50,52-55H,13,16,19-22H2,1-12H3/b15-14+,23-18+/t24-,25+,26-,27-,28+,29+,30-,32-,33-,35+,36-,37-,38-,39-,40-,41-,42-,43+,44+,45-,46-/m1/s1 WBPYTXDJUQJLPQ-VMXQISHHSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbohydrates and carbohydrate conjugates (CHEMONTID:0000011) Aminosaccharides (CHEMONTID:0003305) Aminoglycosides (CHEMONTID:0000282) +0410_00050 C21H27NO 17.62 CCC(=O)C(CC(C)N(C)C)(C1=CC=CC=C1)C2=CC=CC=C2 InChI=1S/C21H27NO/c1-5-20(23)21(16-17(2)22(3)4,18-12-8-6-9-13-18)19-14-10-7-11-15-19/h6-15,17H,5,16H2,1-4H3 USSIQXCVUWKGNF-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Diphenylmethanes (CHEMONTID:0000369) NA (NA) NA (NA) +0410_00051 C14H14N8O4S3 17.62 CC1=NN=C(S1)SCC2=C(N3[C@@H]([C@@H](C3=O)NC(=O)CN4C=NN=N4)SC2)C(=O)O InChI=1S/C14H14N8O4S3/c1-6-17-18-14(29-6)28-4-7-3-27-12-9(11(24)22(12)10(7)13(25)26)16-8(23)2-21-5-15-19-20-21/h5,9,12H,2-4H2,1H3,(H,16,23)(H,25,26)/t9-,12-/m1/s1 MLYYVTUWGNIJIB-BXKDBHETSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Lactams (CHEMONTID:0000160) Beta lactams (CHEMONTID:0000162) Cephems (CHEMONTID:0000168) Cephalosporins (CHEMONTID:0000173) +0410_00052 C20H23N 17.87 CN(C)CCC=C1C2=CC=CC=C2CCC3=CC=CC=C31 InChI=1S/C20H23N/c1-21(2)15-7-12-20-18-10-5-3-8-16(18)13-14-17-9-4-6-11-19(17)20/h3-6,8-12H,7,13-15H2,1-2H3 KRMDCWKBEZIMAB-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Dibenzocycloheptenes (CHEMONTID:0000019) NA (NA) NA (NA) NA (NA) +0410_00053 C19H21N 18.02 CNCCC=C1C2=CC=CC=C2CCC3=CC=CC=C31 InChI=1S/C19H21N/c1-20-14-6-11-19-17-9-4-2-7-15(17)12-13-16-8-3-5-10-18(16)19/h2-5,7-11,20H,6,12-14H2,1H3 PHVGLTMQBUFIQQ-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Dibenzocycloheptenes (CHEMONTID:0000019) NA (NA) NA (NA) NA (NA) +0410_00054 C13H11NO5 18.28 CCN1C=C(C(=O)C2=CC3=C(C=C21)OCO3)C(=O)O InChI=1S/C13H11NO5/c1-2-14-5-8(13(16)17)12(15)7-3-10-11(4-9(7)14)19-6-18-10/h3-5H,2,6H2,1H3,(H,16,17) KYGZCKSPAKDVKC-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Quinolines and derivatives (CHEMONTID:0001253) Quinoline carboxylic acids (CHEMONTID:0002552) NA (NA) NA (NA) +0410_00055 C12H21NO8S 18.34 CC1(O[C@@H]2CO[C@@]3([C@H]([C@@H]2O1)OC(O3)(C)C)COS(=O)(=O)N)C InChI=1S/C12H21NO8S/c1-10(2)18-7-5-16-12(6-17-22(13,14)15)9(8(7)19-10)20-11(3,4)21-12/h7-9H,5-6H2,1-4H3,(H2,13,14,15)/t7-,8-,9+,12+/m1/s1 KJADKKWYZYXHBB-XBWDGYHZSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Dioxolopyrans (CHEMONTID:0001985) NA (NA) NA (NA) NA (NA) +0410_00056 C17H19N3O3S 18.72 CC1=CN=C(C(=C1OC)C)CS(=O)C2=NC3=C(N2)C=C(C=C3)OC InChI=1S/C17H19N3O3S/c1-10-8-18-15(11(2)16(10)23-4)9-24(21)17-19-13-6-5-12(22-3)7-14(13)20-17/h5-8H,9H2,1-4H3,(H,19,20) SUBDBMMJDZJVOS-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Benzimidazoles (CHEMONTID:0000294) Sulfinylbenzimidazoles (CHEMONTID:0001891) NA (NA) NA (NA) +0410_00057 C38H72N2O12 18.73 CC[C@@H]1[C@@]([C@@H]([C@H](N(C[C@@H](C[C@@]([C@@H]([C@H]([C@@H]([C@H](C(=O)O1)C)O[C@H]2C[C@@]([C@H]([C@@H](O2)C)O)(C)OC)C)O[C@H]3[C@@H]([C@H](C[C@H](O3)C)N(C)C)O)(C)O)C)C)C)O)(C)O InChI=1S/C38H72N2O12/c1-15-27-38(10,46)31(42)24(6)40(13)19-20(2)17-36(8,45)33(52-35-29(41)26(39(11)12)16-21(3)48-35)22(4)30(23(5)34(44)50-27)51-28-18-37(9,47-14)32(43)25(7)49-28/h20-33,35,41-43,45-46H,15-19H2,1-14H3/t20-,21-,22+,23-,24-,25+,26+,27-,28+,29-,30+,31-,32+,33-,35+,36-,37-,38-/m1/s1 MQTOSJVFKKJCRP-BICOPXKESA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbohydrates and carbohydrate conjugates (CHEMONTID:0000011) Aminosaccharides (CHEMONTID:0003305) Aminoglycosides (CHEMONTID:0000282) +0410_00058 C38H69NO13 18.73 CC[C@@H]1[C@@]([C@@H]([C@H](C(=O)[C@@H](C[C@@]([C@@H]([C@H]([C@@H]([C@H](C(=O)O1)C)O[C@H]2C[C@@]([C@H]([C@@H](O2)C)O)(C)OC)C)O[C@H]3[C@@H]([C@H](C[C@H](O3)C)N(C)C)O)(C)OC)C)C)O)(C)O InChI=1S/C38H69NO13/c1-15-26-38(10,45)31(42)21(4)28(40)19(2)17-37(9,47-14)33(52-35-29(41)25(39(11)12)16-20(3)48-35)22(5)30(23(6)34(44)50-26)51-27-18-36(8,46-13)32(43)24(7)49-27/h19-27,29-33,35,41-43,45H,15-18H2,1-14H3/t19-,20-,21+,22+,23-,24+,25+,26-,27+,29-,30+,31-,32+,33-,35+,36-,37-,38-/m1/s1 AGOYDEPGAOXOCK-KCBOHYOISA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbohydrates and carbohydrate conjugates (CHEMONTID:0000011) Aminosaccharides (CHEMONTID:0003305) Aminoglycosides (CHEMONTID:0000282) +0410_00059 C21H28O5 20.03 C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@H]2C(=O)C[C@]4([C@H]3CC[C@@]4(C(=O)CO)O)C InChI=1S/C21H28O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h9,14-15,18,22,26H,3-8,10-11H2,1-2H3/t14-,15-,18+,19-,20-,21-/m0/s1 MFYSYFVPBJMHGN-ZPOLXVRWSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Steroids and steroid derivatives (CHEMONTID:0000258) Hydroxysteroids (CHEMONTID:0001295) 21-hydroxysteroids (CHEMONTID:0003095) NA (NA) +0410_00060 C15H12N2O 20.16 C1=CC=C2C(=C1)C=CC3=CC=CC=C3N2C(=O)N InChI=1S/C15H12N2O/c16-15(18)17-13-7-3-1-5-11(13)9-10-12-6-2-4-8-14(12)17/h1-10H,(H2,16,18) FFGPTBGBLSHEPO-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Benzazepines (CHEMONTID:0000293) Dibenzazepines (CHEMONTID:0000320) NA (NA) NA (NA) +0410_00061 C15H11N3O3 20.43 C1C(=O)NC2=C(C=C(C=C2)[N+](=O)[O-])C(=N1)C3=CC=CC=C3 InChI=1S/C15H11N3O3/c19-14-9-16-15(10-4-2-1-3-5-10)12-8-11(18(20)21)6-7-13(12)17-14/h1-8H,9H2,(H,17,19) KJONHKAYOJNZEC-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Benzodiazepines (CHEMONTID:0000295) 1,4-benzodiazepines (CHEMONTID:0004097) NA (NA) NA (NA) +0410_00062 C21H30O5 20.63 C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@H]2[C@H](C[C@]4([C@H]3CC[C@@]4(C(=O)CO)O)C)O InChI=1S/C21H30O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h9,14-16,18,22,24,26H,3-8,10-11H2,1-2H3/t14-,15-,16-,18+,19-,20-,21-/m0/s1 JYGXADMDTFJGBT-VWUMJDOOSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Steroids and steroid derivatives (CHEMONTID:0000258) Hydroxysteroids (CHEMONTID:0001295) 21-hydroxysteroids (CHEMONTID:0003095) NA (NA) +0410_00063 C22H30O5 21.4 C[C@H]1C[C@H]2[C@@H]3CC[C@@]([C@]3(C[C@@H]([C@@H]2[C@@]4(C1=CC(=O)C=C4)C)O)C)(C(=O)CO)O InChI=1S/C22H30O5/c1-12-8-14-15-5-7-22(27,18(26)11-23)21(15,3)10-17(25)19(14)20(2)6-4-13(24)9-16(12)20/h4,6,9,12,14-15,17,19,23,25,27H,5,7-8,10-11H2,1-3H3/t12-,14-,15-,17-,19+,20-,21-,22-/m0/s1 VHRSUDSXCMQTMA-PJHHCJLFSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Steroids and steroid derivatives (CHEMONTID:0000258) Hydroxysteroids (CHEMONTID:0001295) 21-hydroxysteroids (CHEMONTID:0003095) NA (NA) +0410_00064 C16H14O3 21.83 CC(C1=CC(=CC=C1)C(=O)C2=CC=CC=C2)C(=O)O InChI=1S/C16H14O3/c1-11(16(18)19)13-8-5-9-14(10-13)15(17)12-6-3-2-4-7-12/h2-11H,1H3,(H,18,19) DKYWVDODHFEZIM-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Benzophenones (CHEMONTID:0000120) NA (NA) NA (NA) +0410_00065 C24H29N5O3 24.41 CCCCC(=O)N(CC1=CC=C(C=C1)C2=CC=CC=C2C3=NNN=N3)[C@@H](C(C)C)C(=O)O InChI=1S/C24H29N5O3/c1-4-5-10-21(30)29(22(16(2)3)24(31)32)15-17-11-13-18(14-12-17)19-8-6-7-9-20(19)23-25-27-28-26-23/h6-9,11-14,16,22H,4-5,10,15H2,1-3H3,(H,31,32)(H,25,26,27,28)/t22-/m0/s1 ACWBQPMHZXGDFX-QFIPXVFZSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0410_00066 C21H30O2 24.8 CC(=O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=CC(=O)CC[C@]34C)C InChI=1S/C21H30O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h12,16-19H,4-11H2,1-3H3/t16-,17+,18-,19-,20-,21+/m0/s1 RJKFOVLPORLFTN-LEKSSAKUSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Steroids and steroid derivatives (CHEMONTID:0000258) Pregnane steroids (CHEMONTID:0003569) Gluco/mineralocorticoids, progestogins and derivatives (CHEMONTID:0001468) NA (NA) +0410_00067 C22H30O4 26.95 CCCCCC1=CC(=C2[C@@H]3C=C(CC[C@H]3C(OC2=C1C(=O)O)(C)C)C)O InChI=1S/C22H30O4/c1-5-6-7-8-14-12-17(23)19-15-11-13(2)9-10-16(15)22(3,4)26-20(19)18(14)21(24)25/h11-12,15-16,23H,5-10H2,1-4H3,(H,24,25)/t15-,16-/m1/s1 VITZNDKHSIWPSR-HZPDHXFCSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Benzopyrans (CHEMONTID:0000123) 1-benzopyrans (CHEMONTID:0003410) 2,2-dimethyl-1-benzopyrans (CHEMONTID:0003522) NA (NA) +0410_00068 C25H38O5 27.15 CCC(C)(C)C(=O)O[C@H]1C[C@H](C=C2[C@H]1[C@H]([C@H](C=C2)C)CC[C@@H]3C[C@H](CC(=O)O3)O)C InChI=1S/C25H38O5/c1-6-25(4,5)24(28)30-21-12-15(2)11-17-8-7-16(3)20(23(17)21)10-9-19-13-18(26)14-22(27)29-19/h7-8,11,15-16,18-21,23,26H,6,9-10,12-14H2,1-5H3/t15-,16-,18+,19+,20-,21-,23-/m0/s1 RYMZZMVNJRMUDD-HGQWONQESA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Lactones (CHEMONTID:0000050) Delta valerolactones (CHEMONTID:0001244) NA (NA) NA (NA) diff --git a/processed_data/0410/0410_validation_qspr_outliers.tsv b/processed_data/0410/0410_validation_qspr_outliers.tsv new file mode 100644 index 000000000..9269ae88f --- /dev/null +++ b/processed_data/0410/0410_validation_qspr_outliers.tsv @@ -0,0 +1,5 @@ +id error +0410_00019 5.357691785449976 +0410_00042 4.430356097578336 +0410_00064 5.84097405445779 +0410_00068 4.361957621070232 diff --git a/processed_data/0411/0411_descriptors_canonical_success.tsv b/processed_data/0411/0411_descriptors_canonical_success.tsv new file mode 100644 index 000000000..ceb60f2ea --- /dev/null +++ b/processed_data/0411/0411_descriptors_canonical_success.tsv @@ -0,0 +1,51 @@ +id Wlambda1.unity Wlambda2.unity Wlambda3.unity Wnu1.unity Wnu2.unity Wgamma1.unity Wgamma2.unity Wgamma3.unity Weta1.unity Weta2.unity Weta3.unity WT.unity WA.unity WV.unity WK.unity WG.unity WD.unity BCUTw.1l BCUTw.1h BCUTc.1l BCUTc.1h BCUTp.1l BCUTp.1h Fsp3 XLogP MW LipinskiFailures nRotB MLogP nAtomP nAtomLC nB nBase nAtom nAromBond naAromAtom ALogP ALogp2 AMR nAcid nSmallRings nAromRings nRingBlocks nAromBlocks nRings3 nRings4 nRings5 nRings6 nRings7 nRings8 nRings9 tpsaEfficiency Zagreb WPATH WPOL WTPT.1 WTPT.2 WTPT.3 WTPT.4 WTPT.5 VAdjMat VABC TopoPSA topoShape geomShape PetitjeanNumber MDEC.11 MDEC.12 MDEC.13 MDEC.14 MDEC.22 MDEC.23 MDEC.24 MDEC.33 MDEC.34 MDEC.44 MDEO.11 MDEO.12 MDEO.22 MDEN.11 MDEN.12 MDEN.13 MDEN.22 MDEN.23 MDEN.33 khs.sLi khs.ssBe khs.ssssBe khs.ssBH khs.sssB khs.ssssB khs.sCH3 khs.dCH2 khs.ssCH2 khs.tCH khs.dsCH khs.aaCH khs.sssCH khs.ddC khs.tsC khs.dssC khs.aasC khs.aaaC khs.ssssC khs.sNH3 khs.sNH2 khs.ssNH2 khs.dNH khs.ssNH khs.aaNH khs.tN khs.sssNH khs.dsN khs.aaN khs.sssN khs.ddsN khs.aasN khs.ssssN khs.sOH khs.dO khs.ssO khs.aaO khs.sF khs.sSiH3 khs.ssSiH2 khs.sssSiH khs.ssssSi khs.sPH2 khs.ssPH khs.sssP khs.dsssP khs.sssssP khs.sSH khs.dS khs.ssS khs.aaS khs.dssS khs.ddssS khs.sCl khs.sGeH3 khs.ssGeH2 khs.sssGeH khs.ssssGe khs.sAsH2 khs.ssAsH khs.sssAs khs.sssdAs khs.sssssAs khs.sSeH khs.dSe khs.ssSe khs.aaSe khs.dssSe khs.ddssSe khs.sBr khs.sSnH3 khs.ssSnH2 khs.sssSnH khs.ssssSn khs.sI khs.sPbH3 khs.ssPbH2 khs.sssPbH khs.ssssPb Kier1 Kier2 Kier3 HybRatio fragC FMF ECCEN SP.0 SP.1 SP.2 SP.3 SP.4 SP.5 SP.6 SP.7 VP.0 VP.1 VP.2 VP.3 VP.4 VP.5 VP.6 VP.7 SPC.4 SPC.5 SPC.6 VPC.4 VPC.5 VPC.6 SC.3 SC.4 SC.5 SC.6 VC.3 VC.4 VC.5 VC.6 SCH.3 SCH.4 SCH.5 SCH.6 SCH.7 VCH.3 VCH.4 VCH.5 VCH.6 VCH.7 C1SP1 C2SP1 C1SP2 C2SP2 C3SP2 C1SP3 C2SP3 C3SP3 C4SP3 ATSp1 ATSp2 ATSp3 ATSp4 ATSp5 ATSm1 ATSm2 ATSm3 ATSm4 ATSm5 ATSc1 ATSc2 ATSc3 ATSc4 ATSc5 nHBDon nHBAcc PPSA.1 PPSA.2 PPSA.3 PNSA.1 PNSA.2 PNSA.3 DPSA.1 DPSA.2 DPSA.3 FPSA.1 FPSA.2 FPSA.3 FNSA.1 FNSA.2 FNSA.3 WPSA.1 WPSA.2 WPSA.3 WNSA.1 WNSA.2 WNSA.3 RPCG RNCG RPCS RNCS THSA TPSA RHSA RPSA bpol apol MOMI.X MOMI.Y MOMI.Z MOMI.XY MOMI.XZ MOMI.YZ MOMI.R LOBMAX LOBMIN GRAV.1 GRAV.2 GRAV.3 GRAVH.1 GRAVH.2 GRAVH.3 GRAV.4 GRAV.5 GRAV.6 +0411_00001 11.996320019092286 15.999284964244683 -0.3849386551420788 0.2915370608287948 4.18515183457156 8.628258063018755 0.2857142857142857 -0.357 154.12041551074833 0 0 1.79 7 6 12 0 17 0 0 -0.26850000000000007 0.07209225000000004 37.10990000000001 0 2 0 1 0 0 0 1 1 0 0 0 0.3620153716515586 58 139 14 22.28452180658804 2.0258656187807307 11.12278867843576 11.12278867843576 0 4.584962500721156 55.760000000000005 0.6666666666666666 0.4 0 0 0 0 1.3103706971044482 6.0855537349701585 0 3.5327755290014426 0 0 0.19999999999999996 1.3374806099528442 0.25 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khs.sssN khs.ddsN khs.aasN khs.ssssN khs.sOH khs.dO khs.ssO khs.aaO khs.sF khs.sSiH3 khs.ssSiH2 khs.sssSiH khs.ssssSi khs.sPH2 khs.ssPH khs.sssP khs.dsssP khs.sssssP khs.sSH khs.dS khs.ssS khs.aaS khs.dssS khs.ddssS khs.sCl khs.sGeH3 khs.ssGeH2 khs.sssGeH khs.ssssGe khs.sAsH2 khs.ssAsH khs.sssAs khs.sssdAs khs.sssssAs khs.sSeH khs.dSe khs.ssSe khs.aaSe khs.dssSe khs.ddssSe khs.sBr khs.sSnH3 khs.ssSnH2 khs.sssSnH khs.ssssSn khs.sI khs.sPbH3 khs.ssPbH2 khs.sssPbH khs.ssssPb Kier1 Kier2 Kier3 HybRatio fragC FMF ECCEN SP.0 SP.1 SP.2 SP.3 SP.4 SP.5 SP.6 SP.7 VP.0 VP.1 VP.2 VP.3 VP.4 VP.5 VP.6 VP.7 SPC.4 SPC.5 SPC.6 VPC.4 VPC.5 VPC.6 SC.3 SC.4 SC.5 SC.6 VC.3 VC.4 VC.5 VC.6 SCH.3 SCH.4 SCH.5 SCH.6 SCH.7 VCH.3 VCH.4 VCH.5 VCH.6 VCH.7 C1SP1 C2SP1 C1SP2 C2SP2 C3SP2 C1SP3 C2SP3 C3SP3 C4SP3 ATSp1 ATSp2 ATSp3 ATSp4 ATSp5 ATSm1 ATSm2 ATSm3 ATSm4 ATSm5 ATSc1 ATSc2 ATSc3 ATSc4 ATSc5 nHBDon nHBAcc PPSA.1 PPSA.2 PPSA.3 PNSA.1 PNSA.2 PNSA.3 DPSA.1 DPSA.2 DPSA.3 FPSA.1 FPSA.2 FPSA.3 FNSA.1 FNSA.2 FNSA.3 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133,134,153,158,166,214,245,312,326,419,420,461,464,508,513,522,584,626,640,647,717,767,769,889,899,942,950,968 +0411_00003 15,16,18,26,64,86,89,118,130,132,134,139,153,156,182,212,220,245,256,260,301,323,326,391,440,461,493,499,508,538,573,579,624,626,649,672,680,683,719,725,754,767,795,801,848,879,883,922,936,948,968,974,1004 +0411_00004 15,16,26,33,51,64,86,89,98,134,139,147,152,153,182,212,220,260,273,326,401,425,461,493,499,518,562,572,579,596,626,628,680,719,722,754,767,795,803,811,819,834,848,883,925,936,948,968,974,1007 +0411_00005 15,18,26,46,64,69,89,130,132,134,139,153,212,220,229,245,301,326,383,391,440,461,499,506,508,538,553,573,626,630,639,649,672,680,682,713,724,725,754,767,819,835,836,845,848,881,922,936,948,968,974,1001,1004 +0411_00006 2,15,18,26,64,69,73,89,120,122,130,132,134,139,153,170,212,218,220,240,245,260,273,282,301,311,326,327,330,346,347,369,383,391,435,440,461,499,506,508,510,538,562,573,626,639,649,651,660,672,680,682,719,725,732,754,764,767,787,791,804,819,835,848,850,874,881,898,922,936,948,968,974,992,1004 +0411_00007 15,18,20,26,64,71,86,89,130,132,134,139,153,156,182,212,220,245,301,323,326,333,347,372,391,440,448,461,499,508,538,573,624,626,649,668,672,680,719,725,727,754,762,767,795,848,864,879,886,922,931,936,948,968,974,977,982,1004,1011 +0411_00008 8,15,18,26,58,70,89,110,130,132,134,139,153,172,181,214,220,243,245,253,260,289,301,326,391,440,457,461,499,507,508,509,538,573,593,626,649,672,725,754,767,783,819,836,865,922,932,936,948,960,962,968,974,1004 +0411_00009 15,20,26,32,33,51,64,71,86,89,98,134,153,182,187,190,212,220,245,273,333,347,348,372,461,487,499,508,524,544,549,572,626,628,680,688,719,722,727,754,762,767,795,803,811,819,834,839,848,850,864,886,894,913,925,936,948,959,968,974,977,982,989 +0411_00010 15,18,20,26,46,64,75,89,103,130,132,134,143,153,187,212,220,245,301,347,348,383,391,404,409,461,499,508,538,544,553,573,602,626,630,644,649,672,680,713,724,725,727,754,762,767,819,835,836,845,848,881,886,922,936,948,959,968,974,989,1001,1004 +0411_00011 1,6,15,23,84,85,89,134,176,220,235,289,321,360,410,439,479,487,508,524,540,550,568,583,596,635,662,666,683,686,712,756,762,767,778,781,786,797,867,881,887,896,908,912,934,948,968,988,991,1002,1010,1013 +0411_00012 15,26,36,61,72,89,109,134,139,153,187,196,234,245,270,296,318,326,330,371,387,389,416,421,485,500,508,524,536,552,560,563,590,626,665,674,680,682,686,719,773,815,844,847,866,884,893,908,923,936,948,951,954,967,968,969,970,973 +0411_00013 15,18,20,26,64,69,89,120,130,132,133,134,139,153,212,218,220,245,285,287,301,326,347,383,391,440,443,455,461,499,506,508,510,538,542,573,626,639,649,672,680,682,725,727,732,754,762,767,819,835,848,850,881,886,898,922,936,948,968,974,982,1004 +0411_00014 4,15,26,42,44,46,74,89,95,105,119,134,175,193,203,245,250,252,347,392,399,404,422,442,461,469,471,483,508,512,515,522,534,549,569,574,576,586,589,608,626,630,632,656,657,681,683,705,711,728,748,778,791,799,804,813,855,858,863,866,908,948,950,968,987,1022 +0411_00015 4,13,15,42,52,74,88,89,93,95,117,134,145,150,151,180,193,199,245,268,298,311,347,384,404,422,442,461,465,490,508,515,534,549,571,575,576,578,606,656,681,683,700,705,716,748,772,778,781,782,786,813,833,858,859,871,892,899,941,948,968,973,1005,1011,1012,1013,1022 +0411_00016 4,6,13,15,42,52,74,86,89,93,95,119,134,145,148,151,180,193,234,245,268,298,303,318,347,384,394,422,442,461,471,490,508,515,534,542,544,549,556,571,576,578,648,656,681,683,700,705,748,778,786,813,833,858,859,877,886,906,941,948,968,973,1005,1011,1012,1013,1022 +0411_00017 4,13,15,42,44,46,74,88,89,93,95,117,134,150,193,199,245,252,298,311,347,392,404,422,442,461,465,508,515,522,534,549,575,576,578,586,606,630,656,681,683,700,705,716,748,772,778,781,782,786,813,858,863,871,892,899,941,948,968,987,1005,1011,1022 +0411_00018 12,15,20,23,26,49,61,75,85,86,89,105,110,111,117,127,134,144,153,155,175,189,199,207,236,237,240,245,260,272,280,281,285,288,313,314,323,347,366,371,383,389,398,407,417,421,422,432,438,461,479,487,497,499,508,516,517,520,524,540,543,550,576,597,603,621,626,635,654,662,663,666,668,677,683,686,695,713,714,727,762,764,767,772,778,781,785,786,797,802,816,855,863,875,883,896,924,927,940,948,968,969,978,983,991,1010,1018 +0411_00019 6,26,28,58,63,96,106,111,131,134,144,156,160,195,207,209,210,219,238,241,245,251,254,298,309,347,352,373,387,395,398,405,411,421,425,473,474,479,483,487,502,504,508,511,516,524,549,550,554,575,582,603,611,612,626,640,647,662,663,723,739,787,823,824,836,849,850,923,946,948,958,968,977,985,995,1000,1006,1009 +0411_00020 4,15,20,24,26,38,52,79,81,89,134,141,151,153,192,210,214,238,245,256,266,306,317,332,343,347,364,368,370,387,405,460,461,462,487,499,503,508,523,524,525,534,549,554,555,561,572,586,633,647,656,703,717,727,742,762,772,783,798,819,827,863,886,900,943,948,950,953,957,965,968,982,991,1012,1022,1024 +0411_00021 15,20,26,28,61,67,72,85,86,89,105,110,111,117,134,150,175,189,207,213,236,237,240,245,250,260,266,272,280,288,314,323,347,355,356,371,383,389,398,407,421,422,438,450,458,461,475,479,487,497,502,508,516,517,520,524,540,548,550,561,580,597,599,621,626,635,654,662,663,666,677,683,686,695,713,714,715,727,762,767,772,778,781,785,786,797,802,855,863,866,875,883,896,924,933,940,948,968,969,978,991,1010,1018 +0411_00022 15,16,20,26,49,64,73,86,89,98,134,139,147,152,153,182,207,212,220,260,273,304,326,347,370,401,420,425,461,493,499,508,511,520,541,563,579,596,612,626,640,671,680,719,722,727,754,762,767,795,798,802,819,834,848,858,883,885,936,948,968,974,986,987,988,1007 +0411_00023 4,6,13,15,42,44,46,74,86,89,93,95,119,134,148,193,234,245,252,303,318,347,392,394,404,422,442,461,471,508,515,522,534,542,544,549,556,576,578,586,630,648,656,681,683,700,705,748,778,786,813,858,863,877,886,906,941,948,968,987,1005,1011,1013,1022 +0411_00024 15,20,26,28,61,67,72,85,86,89,105,110,111,117,134,150,175,189,207,213,236,237,240,245,250,260,266,272,280,288,314,323,347,355,356,371,383,389,398,407,421,422,438,450,458,461,475,479,487,497,502,508,516,517,520,524,540,548,550,561,580,597,599,621,626,635,654,662,663,666,677,683,686,695,713,714,715,727,762,767,772,778,781,785,786,797,802,855,863,866,875,883,896,924,933,940,948,968,969,978,991,1010,1018 +0411_00025 15,20,24,26,54,61,62,84,85,89,96,111,134,135,144,145,148,153,175,189,207,213,214,237,245,257,260,266,270,280,289,313,314,340,347,364,371,383,389,398,402,421,429,438,451,461,479,487,497,508,516,524,540,545,548,550,558,564,579,580,588,596,599,603,626,635,662,663,666,668,677,683,686,711,712,713,715,716,726,727,737,762,769,772,778,781,784,786,787,797,798,802,831,834,855,866,867,870,872,887,896,899,904,908,912,924,932,948,964,968,985,991,1010 +0411_00026 15,20,26,49,61,85,86,89,105,110,111,117,134,144,150,153,175,189,207,213,236,237,240,245,260,266,272,280,281,288,313,314,323,347,371,383,389,398,407,421,422,432,438,461,475,479,487,497,508,516,517,520,524,540,541,548,550,558,576,580,597,599,603,621,626,635,654,662,663,666,668,677,683,686,695,713,714,715,727,762,764,767,772,778,781,785,786,797,802,816,855,863,866,875,883,896,904,924,927,940,948,968,969,978,991,1010,1018 +0411_00027 15,16,20,26,49,64,73,86,89,98,122,134,152,153,182,190,207,212,220,230,260,273,304,347,348,370,420,461,487,493,499,508,511,520,524,544,549,563,579,612,626,640,671,680,719,722,727,754,762,767,795,798,802,819,834,848,850,858,874,883,885,886,936,948,959,968,974,986,987,988,989,1007 +0411_00028 20,35,76,89,94,134,135,187,193,220,245,256,260,284,320,326,332,338,364,385,418,456,461,471,473,495,508,539,565,626,640,682,727,760,764,823,827,895,931,937,943,948,950,968,972,982 +0411_00029 15,20,24,26,61,62,85,86,89,96,105,110,111,117,134,144,145,150,153,175,189,207,213,214,236,237,240,245,260,266,270,272,280,288,313,314,323,340,347,371,383,389,398,407,421,422,438,451,461,475,479,487,497,508,516,517,520,524,540,548,550,558,580,588,597,599,603,621,626,635,654,662,663,666,668,677,683,686,695,711,713,714,715,727,762,767,769,772,778,781,785,786,797,798,802,831,855,863,866,872,875,883,896,904,924,940,948,968,969,978,991,1010,1018 +0411_00030 15,20,24,26,61,62,85,86,89,96,105,110,111,117,134,144,145,150,153,175,189,207,213,214,236,237,240,245,260,266,270,272,280,288,313,314,323,340,347,371,383,389,398,407,421,422,438,451,461,475,479,487,497,508,516,517,520,524,540,548,550,558,580,588,597,599,603,621,626,635,654,662,663,666,668,677,683,686,695,711,713,714,715,727,762,767,769,772,778,781,785,786,797,798,802,831,855,863,866,872,875,883,896,904,924,940,948,968,969,978,991,1010,1018 +0411_00031 15,26,38,58,84,89,96,111,132,134,144,148,151,152,156,160,195,207,215,245,255,264,325,344,382,387,395,405,425,431,473,479,480,487,503,506,508,524,533,550,559,567,600,603,607,611,613,630,646,662,686,692,721,739,761,786,787,797,810,819,825,829,836,840,850,869,946,948,958,968,977,985,999,1024 +0411_00032 15,49,89,96,133,134,140,145,153,154,177,199,207,226,245,260,264,332,348,362,379,382,414,421,487,491,508,509,524,540,543,550,554,570,576,582,585,625,640,662,677,679,685,686,698,702,704,713,749,764,802,816,825,829,836,845,850,898,921,936,948,953,968,977,978,988,999,1006,1018 +0411_00033 15,20,21,28,40,52,82,94,134,140,153,162,220,223,236,243,245,280,321,328,330,347,378,419,437,461,480,494,508,530,538,549,563,569,626,640,656,670,683,727,744,746,752,757,762,774,778,845,850,857,884,895,906,912,924,948,1001,1012,1016,1022 +0411_00034 1,11,15,20,62,68,69,87,89,94,96,107,134,145,153,175,207,210,230,237,245,251,254,260,270,298,310,328,363,364,374,421,446,447,461,487,493,500,508,516,534,540,550,556,558,583,588,602,626,640,643,656,673,683,727,739,763,774,780,842,891,922,948,968,983,988,989,1009 +0411_00035 15,20,26,49,64,71,73,86,89,98,134,153,182,187,190,207,212,220,227,230,245,273,304,333,347,348,370,372,420,461,487,499,508,511,520,524,544,549,563,612,626,640,671,680,719,722,727,754,762,767,795,798,802,819,834,839,848,850,858,864,885,886,894,913,936,948,959,968,974,977,982,986,987,988,989 +0411_00036 9,12,20,35,39,42,62,84,94,107,134,141,145,148,151,152,153,178,180,197,207,225,231,236,254,262,282,314,319,324,347,362,390,396,398,445,469,479,480,481,491,497,508,511,529,552,608,626,638,640,646,667,704,705,727,762,773,775,777,778,779,802,826,832,868,876,912,913,948,977,994,1017 +0411_00037 1,10,11,15,17,59,61,89,132,134,179,182,217,231,237,245,260,289,301,309,325,353,363,367,368,383,417,446,452,461,498,508,515,529,534,554,566,626,634,640,656,661,676,683,688,723,742,763,772,818,827,885,909,927,936,947,948,968,987,1009,1017 +0411_00038 1,11,15,17,20,70,89,134,179,214,231,237,245,260,305,353,363,367,417,446,461,467,473,480,499,508,515,529,534,554,626,640,656,661,676,683,688,720,728,742,762,763,772,788,818,827,885,909,927,936,947,948,968,976,982,983,1022 +0411_00039 15,17,134,146,168,188,220,245,320,353,354,367,371,426,438,452,457,460,461,497,508,515,517,529,542,587,626,640,654,656,661,676,683,703,748,759,778,861,927,935,947,948,968,994 +0411_00040 12,13,20,35,39,42,62,72,84,94,107,111,134,141,145,148,151,152,153,178,180,197,207,225,231,236,254,262,282,319,324,330,347,362,390,396,398,399,420,445,469,479,480,481,491,497,508,511,529,552,556,608,626,638,640,646,704,705,727,759,762,773,775,777,778,779,802,826,832,876,913,948,977,994,1017 +0411_00041 1,10,11,15,17,59,61,89,132,134,179,182,217,231,237,245,260,289,301,309,325,353,363,367,368,383,417,446,452,461,498,508,515,529,534,554,566,626,634,640,656,661,676,683,688,723,742,763,772,818,827,885,909,927,936,947,948,968,987,1009,1017 +0411_00042 1,15,17,20,89,103,134,185,214,237,245,260,305,309,353,363,394,417,446,461,467,480,499,508,515,529,534,554,597,626,630,640,656,661,668,676,679,683,688,698,728,762,763,772,775,788,827,885,927,947,948,968,982,983,1016,1022 +0411_00043 1,10,15,17,89,103,132,134,182,217,237,245,260,289,301,309,325,353,363,368,394,417,446,452,461,508,515,529,534,554,566,597,626,630,634,640,656,661,668,676,679,683,688,723,762,763,772,775,876,885,927,947,948,968,985,987,1009,1017,1022,1024 +0411_00044 5,9,12,13,20,35,39,62,84,94,107,128,134,141,145,148,151,152,153,178,180,183,197,207,225,231,236,262,282,289,314,319,324,347,362,390,396,398,399,445,469,479,480,481,497,508,511,520,529,552,556,608,625,626,638,640,646,704,727,762,773,775,777,778,779,802,826,832,868,912,948,977,994,1017 +0411_00045 20,26,61,89,134,156,163,171,188,205,220,245,260,274,275,289,304,321,332,342,347,364,407,427,461,488,499,508,513,514,549,551,563,568,626,647,711,724,726,733,737,738,748,761,762,772,777,778,782,784,798,811,819,829,839,850,855,924,934,936,938,948,968,979,980,984,992,1008,1024 +0411_00046 15,16,18,20,26,32,52,71,89,106,108,134,136,153,157,174,175,211,221,227,237,245,246,260,281,320,347,364,367,371,373,387,388,389,400,409,421,433,438,453,461,478,479,492,499,505,508,515,521,523,524,531,549,550,588,626,632,639,654,663,677,679,686,713,715,721,733,745,762,772,778,782,804,812,819,823,824,844,850,855,884,897,929,936,940,943,948,963,968,982,1006 +0411_00047 4,6,15,42,64,74,75,86,89,93,95,119,134,148,193,226,234,245,261,263,283,302,303,309,318,347,353,389,408,441,461,471,487,508,515,534,542,544,549,550,552,556,597,626,640,648,683,700,705,748,778,781,786,799,813,827,877,886,894,906,914,918,941,948,968,1005,1011,1013 +0411_00048 14,15,26,35,40,42,54,62,64,67,71,89,127,128,134,153,214,222,226,241,245,260,273,280,290,297,353,395,461,466,471,480,490,499,508,515,530,535,540,552,563,565,582,594,626,640,654,656,662,668,749,754,756,769,772,783,786,791,796,836,871,873,920,936,948,953,963,968,973,992,1014,1018 +0411_00049 3,15,20,26,50,72,78,84,89,90,94,116,120,133,144,153,161,177,205,212,218,222,246,254,261,272,309,333,347,381,414,416,461,467,469,499,508,514,521,523,540,547,549,551,566,597,626,636,643,657,663,695,698,700,727,737,738,757,762,768,772,796,829,850,860,880,911,948,965,969,980,992 +0411_00050 15,18,26,39,89,96,119,129,131,134,136,137,144,161,183,201,202,222,229,245,272,280,282,291,305,317,335,340,373,380,411,442,461,473,487,495,499,503,506,508,513,526,529,540,542,550,554,564,609,625,626,630,654,657,662,666,673,696,701,714,741,764,772,783,786,797,805,809,814,835,855,905,916,948,968,974,977,991,996,1012 diff --git a/processed_data/0411/0411_fingerprints_ecfp6_isomeric_success.tsv b/processed_data/0411/0411_fingerprints_ecfp6_isomeric_success.tsv new file mode 100644 index 000000000..4b5921a95 --- /dev/null +++ b/processed_data/0411/0411_fingerprints_ecfp6_isomeric_success.tsv @@ -0,0 +1,51 @@ +id bits.on +0411_00001 15,25,41,89,110,134,151,223,242,245,274,461,486,489,493,508,513,532,544,568,614,626,733,739,747,748,782,877,902,936,968,973,983 +0411_00002 133,134,153,158,166,214,245,312,326,419,420,461,464,508,513,522,584,626,640,647,717,767,769,889,899,942,950,968 +0411_00003 2,4,15,26,36,73,89,108,134,139,146,153,167,212,220,226,245,255,267,270,326,340,374,440,461,476,483,499,508,515,538,573,577,626,649,689,719,742,767,795,820,825,832,860,916,919,922,936,948,968,974,985,1016 +0411_00004 2,15,26,43,56,64,89,134,139,153,167,198,212,220,246,326,363,371,374,427,440,444,461,499,513,554,599,626,627,628,696,719,741,759,767,795,819,834,837,860,880,883,917,919,928,936,948,968,974,985,995 +0411_00005 2,4,15,26,36,39,73,78,89,108,134,139,153,167,212,220,245,270,326,440,450,461,483,499,508,515,538,573,580,626,635,649,689,706,729,750,767,799,819,825,828,835,860,911,922,936,948,968,974,1007,1016 +0411_00006 2,15,25,26,36,60,73,85,89,93,108,134,139,153,167,200,212,216,220,227,245,260,270,300,307,311,326,347,351,404,417,440,442,450,461,466,483,493,499,508,515,538,540,557,562,573,590,602,626,631,635,649,689,719,729,743,767,819,821,825,828,835,836,860,895,911,922,936,948,968,974,1007,1016,1020 +0411_00007 2,4,15,20,26,36,73,84,89,108,134,139,146,153,167,212,220,243,245,255,267,270,326,347,396,406,411,440,461,467,476,483,499,508,515,538,566,569,573,626,649,662,689,691,719,727,762,767,795,820,825,851,860,862,886,922,936,948,968,974,982,1016 +0411_00008 8,15,21,26,36,39,58,73,89,108,128,134,139,147,153,160,176,220,245,270,297,302,326,334,440,461,472,483,499,508,515,538,573,593,598,626,649,657,677,689,704,718,750,767,804,819,860,890,922,936,948,968,974,1016 +0411_00009 2,15,20,26,30,56,89,134,146,153,158,167,198,201,212,220,243,317,329,347,348,371,393,396,406,418,461,476,492,499,508,513,544,554,557,566,569,585,626,627,636,662,696,719,727,762,767,795,819,825,834,837,851,860,880,883,886,936,948,959,968,974,982,989 +0411_00010 2,4,15,20,26,36,39,50,73,78,89,103,108,130,134,153,167,212,220,245,270,347,348,432,454,461,483,499,508,515,538,544,573,580,602,626,635,649,689,727,740,750,762,767,799,819,825,828,835,860,886,922,936,948,959,968,974,989,1007,1016 +0411_00011 11,15,56,84,85,89,134,220,254,335,408,410,439,478,479,487,508,524,540,550,554,564,612,635,662,666,683,686,696,733,736,747,762,767,773,774,778,781,786,797,805,806,811,843,867,887,896,908,912,948,968,991,1002,1010 +0411_00012 15,26,75,89,92,134,139,143,153,154,177,180,208,231,244,245,295,318,326,357,360,365,367,389,407,421,436,441,447,485,487,500,502,508,510,524,537,552,557,568,618,626,686,706,713,719,735,750,773,820,846,866,884,893,906,936,948,968,973 +0411_00013 2,15,20,26,36,60,73,77,89,108,134,139,153,167,212,220,227,245,270,296,326,347,397,404,440,450,461,466,483,499,508,515,538,540,573,580,626,635,649,689,727,729,730,762,767,819,825,828,835,860,886,911,922,936,948,968,974,982,991,1007,1016,1020 +0411_00014 4,15,26,42,44,46,66,74,89,95,119,134,159,175,193,203,245,252,261,310,347,392,399,404,422,442,461,469,471,505,508,512,515,522,525,534,549,574,576,586,608,619,626,630,656,657,673,678,681,683,705,728,740,748,763,776,778,791,804,813,855,858,863,948,968,987,1022 +0411_00015 4,9,13,15,42,52,55,74,82,89,93,95,134,145,151,180,193,245,268,298,347,384,413,422,442,457,461,490,508,515,534,549,571,575,576,578,598,637,656,681,683,686,700,705,748,772,778,781,782,786,796,813,833,858,859,927,937,941,948,964,968,973,1005,1011,1012,1013,1022 +0411_00016 4,6,13,15,42,52,74,86,89,93,95,119,134,145,148,151,180,193,234,245,268,298,303,318,347,384,394,422,442,461,471,490,508,515,534,542,544,549,556,571,576,578,648,656,681,683,700,705,748,778,786,813,833,858,859,877,886,906,941,948,968,973,1005,1011,1012,1013,1022 +0411_00017 4,9,13,15,42,44,46,55,74,82,89,93,95,134,193,245,252,298,347,392,404,413,422,442,457,461,508,515,522,534,549,575,576,578,586,598,630,637,656,681,683,686,700,705,748,772,778,781,782,786,796,813,858,863,927,937,941,948,964,968,987,1005,1011,1022 +0411_00018 6,15,20,26,40,49,51,52,56,61,85,89,105,110,111,126,134,143,145,146,153,155,163,175,207,221,237,245,270,272,277,280,305,320,323,347,354,358,371,389,421,438,442,443,452,461,479,487,490,499,508,516,524,529,540,550,565,566,589,597,600,620,626,629,635,654,662,663,666,677,683,686,714,727,743,744,762,764,767,768,772,774,778,781,786,797,802,816,829,833,840,855,859,896,927,930,933,940,942,948,968,974,975,979,991,1010,1018 +0411_00019 6,7,26,28,58,62,66,96,111,122,131,134,144,156,160,195,207,209,238,245,251,254,286,298,309,347,373,387,395,405,425,460,467,473,479,487,504,508,511,516,524,549,550,554,575,582,603,611,612,626,640,647,654,662,663,697,723,739,748,755,787,824,836,849,850,857,912,923,946,948,958,968,970,977,985,995,1006,1009 +0411_00020 15,20,26,30,38,52,59,81,86,89,102,111,134,141,151,153,192,206,245,254,256,293,310,332,333,343,347,363,364,405,433,461,462,488,499,508,527,534,549,554,555,561,579,586,593,617,656,668,683,703,717,727,729,743,756,762,771,772,782,798,806,819,827,831,834,841,856,863,886,905,915,943,948,950,957,965,968,982,1022 +0411_00021 4,8,15,20,26,52,61,85,86,89,94,105,110,111,134,143,145,175,185,207,212,221,227,237,245,246,247,272,277,280,323,335,347,353,354,365,371,389,421,438,443,450,455,458,461,479,482,487,508,513,516,524,529,538,540,548,550,566,589,597,602,619,626,630,635,654,662,663,666,669,677,683,686,714,727,738,739,744,762,767,772,778,781,786,797,802,829,833,840,855,856,869,875,896,930,933,940,943,948,968,975,979,991,1010,1018,1023 +0411_00022 2,15,20,26,49,89,134,139,146,153,167,207,212,220,221,226,236,317,326,347,371,374,393,413,420,440,461,476,499,508,511,525,526,556,563,599,606,612,626,628,640,719,727,744,748,760,762,767,794,795,802,819,825,832,834,860,871,880,883,885,919,936,948,953,968,974,985,1003 +0411_00023 4,13,15,42,44,46,74,89,93,95,114,119,134,193,226,234,238,245,252,318,347,392,404,422,425,435,442,443,461,471,485,508,515,516,522,534,549,576,578,586,630,656,681,683,700,704,705,747,748,778,786,813,858,863,877,941,948,968,987,999,1001,1005,1011,1022 +0411_00024 8,15,20,26,51,52,61,85,89,94,105,110,111,126,134,143,145,146,175,185,207,212,227,237,245,247,270,272,277,280,323,335,347,353,354,371,389,421,438,442,443,449,450,455,458,461,479,487,508,513,516,524,529,538,540,548,550,566,589,597,602,626,635,654,662,663,666,669,677,683,686,714,727,738,743,744,762,767,768,772,778,781,786,797,802,829,833,840,855,856,869,896,930,933,940,948,968,974,975,979,991,1010,1018,1023 +0411_00025 15,20,26,39,52,56,61,62,66,84,85,89,96,111,132,134,139,145,153,175,207,208,214,230,237,243,245,246,247,270,277,280,324,332,337,347,352,353,354,364,365,371,389,402,421,438,450,461,478,479,487,508,513,516,524,540,548,550,564,566,574,588,589,596,600,626,629,634,635,648,662,663,666,669,675,677,683,686,727,730,762,769,772,778,781,784,786,794,797,798,802,806,822,843,855,856,867,869,887,896,899,908,912,930,937,948,951,964,968,979,991,1010,1023 +0411_00026 4,15,20,26,49,52,56,61,85,86,89,105,110,111,134,143,145,153,155,163,175,207,221,237,245,246,247,272,277,280,323,347,353,354,365,371,389,421,438,443,450,452,461,479,482,487,508,513,516,524,529,540,548,550,565,566,589,597,600,619,626,629,630,635,648,654,662,663,666,669,677,683,686,714,719,727,739,744,762,764,767,768,772,778,781,786,797,802,816,829,833,840,855,856,869,875,887,896,930,933,940,943,948,968,975,979,991,1010,1018,1023 +0411_00027 2,7,15,20,26,49,89,134,146,153,158,167,206,207,212,220,221,226,283,317,347,348,371,374,393,413,418,420,461,476,492,499,508,511,526,544,556,563,606,612,626,636,640,719,727,744,748,762,767,794,795,802,819,825,832,834,860,871,880,883,885,886,919,936,948,953,959,968,974,985,989,1003 +0411_00028 20,89,94,134,135,165,181,187,193,220,245,260,281,320,326,332,338,364,382,418,427,456,461,471,475,498,508,511,539,592,626,640,675,682,727,760,823,827,917,943,948,950,968,982,1014 +0411_00029 15,20,26,51,52,56,61,62,85,89,96,105,110,111,126,132,134,143,145,146,153,175,207,214,237,243,245,247,270,272,277,280,323,347,353,354,371,389,421,438,442,443,449,450,461,479,487,508,513,516,524,529,540,548,550,564,566,588,589,596,597,600,626,629,635,648,654,662,663,666,669,675,677,683,686,714,727,743,744,762,767,768,769,772,778,781,786,797,798,802,822,829,833,840,855,856,869,887,896,930,933,940,948,968,974,975,979,991,1010,1018,1023 +0411_00030 4,15,20,26,52,56,61,62,85,86,89,96,105,110,111,132,134,143,145,153,175,207,214,221,237,243,245,246,247,270,272,277,280,323,347,353,354,365,371,389,421,438,443,450,461,479,482,487,508,513,516,524,529,540,548,550,564,566,588,589,596,597,600,619,626,629,630,635,648,654,662,663,666,669,675,677,683,686,714,727,739,744,762,767,769,772,778,781,786,797,798,802,822,829,833,840,855,856,869,875,887,896,930,933,940,943,948,968,975,979,991,1010,1018,1023 +0411_00031 6,15,26,50,58,84,89,96,111,132,134,144,156,160,195,198,207,245,250,255,264,285,367,368,371,382,387,391,395,405,425,426,473,476,479,480,487,503,506,508,510,524,543,550,567,603,607,611,616,646,662,685,686,712,739,749,786,787,797,810,819,825,836,849,850,854,915,946,948,958,968,977,983,985,986,1007,1019 +0411_00032 15,49,89,96,131,132,134,140,145,153,177,207,226,245,252,260,264,332,344,348,378,379,381,382,421,476,481,487,491,508,511,513,519,524,540,550,554,571,582,585,625,643,648,662,677,685,686,702,713,749,764,802,816,825,829,836,850,855,898,921,934,947,948,968,977,988,999,1018 +0411_00033 15,20,21,28,40,52,82,94,134,140,153,162,220,223,236,243,245,280,321,328,330,347,378,419,437,461,480,494,508,530,538,549,563,569,626,640,656,670,683,727,744,746,752,757,762,774,778,845,850,857,884,895,906,912,924,948,1001,1012,1016,1022 +0411_00034 1,11,15,20,32,44,56,62,68,69,87,89,94,96,107,116,134,145,153,207,230,245,260,270,298,328,374,415,421,446,447,457,461,487,493,508,516,534,540,550,558,563,588,626,640,655,656,683,726,727,731,739,820,829,845,891,922,948,950,968,983,988,989,992,1000,1005,1009,1017 +0411_00035 2,15,20,26,30,49,75,89,134,146,153,158,167,207,212,220,221,243,283,317,329,347,348,371,393,396,406,413,418,420,461,476,492,499,508,511,526,544,556,557,563,566,569,612,626,636,640,662,719,727,748,762,767,794,795,802,819,825,834,851,860,871,880,883,885,886,936,948,953,959,968,974,982,989,1003 +0411_00036 10,20,39,42,62,70,76,94,107,120,134,141,145,148,153,180,184,192,206,207,225,231,262,277,282,290,297,347,362,390,400,410,434,436,445,467,478,480,481,483,490,493,495,497,508,511,517,529,552,579,583,586,596,626,640,644,667,724,727,773,775,778,779,802,826,832,833,876,878,948,963,994,1017 +0411_00037 1,11,15,17,38,59,61,89,132,134,170,179,182,217,231,237,245,260,285,289,301,302,309,325,353,368,383,444,446,452,461,498,508,515,529,534,566,626,634,640,656,661,676,683,723,772,818,827,861,880,890,909,927,936,947,948,968,987,1009,1017 +0411_00038 1,11,15,17,20,70,89,134,179,214,231,237,245,260,305,353,363,367,417,446,461,467,473,480,499,508,515,529,534,554,626,640,656,661,676,683,688,720,728,742,762,763,772,788,818,827,885,909,927,936,947,948,968,976,982,983,1022 +0411_00039 15,17,134,146,168,188,220,245,320,353,354,367,371,426,438,452,457,460,461,497,508,515,517,529,542,587,626,640,654,656,661,676,683,703,748,759,778,861,927,935,947,948,968,994 +0411_00040 10,13,20,39,42,62,70,94,98,107,120,134,141,145,148,153,180,192,206,207,225,231,262,277,282,285,297,347,362,387,390,399,400,410,436,445,467,469,478,480,481,483,490,497,508,511,517,529,552,556,579,583,586,626,640,644,701,715,724,727,773,778,779,802,826,832,833,844,876,878,935,948,963,994,1017 +0411_00041 1,11,15,17,38,59,61,89,132,134,170,179,182,217,231,237,245,260,285,289,301,302,309,325,353,368,383,444,446,452,461,498,508,515,529,534,566,626,634,640,656,661,676,683,723,772,818,827,861,880,890,909,927,936,947,948,968,987,1009,1017 +0411_00042 1,15,17,20,25,38,89,99,103,134,170,185,214,237,245,260,305,309,353,393,394,446,461,467,480,499,508,515,529,534,626,630,640,656,661,668,676,679,683,698,728,762,772,788,827,861,880,890,947,948,968,982,983,1016,1022 +0411_00043 1,15,17,38,89,99,103,132,134,170,182,217,237,245,260,289,301,302,309,325,353,368,393,394,446,452,461,508,515,529,534,566,626,630,634,640,656,661,668,676,679,683,723,762,772,861,876,880,890,927,947,948,968,985,987,1009,1017,1022,1024 +0411_00044 10,13,20,39,62,70,76,94,107,129,134,141,145,148,153,180,183,184,192,206,207,225,231,262,277,282,290,297,347,362,390,399,410,434,436,445,467,478,480,481,483,490,493,495,497,508,511,517,529,552,556,577,579,586,596,625,626,640,644,724,727,766,773,775,778,779,802,826,832,833,948,963,994,1015,1017 +0411_00045 20,26,32,61,72,78,89,134,156,163,171,188,205,220,245,260,262,275,304,321,332,342,347,364,389,407,430,461,488,499,502,508,513,514,549,551,568,626,647,653,726,733,738,746,748,761,762,772,777,778,784,798,806,811,819,829,839,850,855,924,936,948,968,980,984,988,992,1008,1024 +0411_00046 15,20,26,63,88,89,106,125,134,137,153,164,174,175,204,237,245,260,267,287,330,335,347,356,371,374,376,389,409,410,419,420,421,438,461,481,489,497,499,505,508,512,515,524,531,543,545,549,550,568,578,584,588,594,626,632,638,645,651,654,663,677,713,715,762,772,778,786,804,810,812,813,819,823,824,843,844,846,850,855,884,896,907,929,936,943,948,968,1006 +0411_00047 4,15,42,60,64,74,75,89,93,95,119,134,193,226,234,238,245,261,263,283,302,309,318,347,353,389,408,425,435,441,443,461,471,485,487,508,515,516,534,549,550,552,597,626,640,683,700,704,705,747,748,778,781,786,799,813,827,877,914,918,941,948,968,999,1001,1005,1011 +0411_00048 14,15,26,35,40,42,54,62,64,67,71,89,127,128,134,153,214,222,226,241,245,260,273,280,290,297,353,395,461,466,471,480,490,499,508,515,530,535,540,552,563,565,582,594,626,640,654,656,662,668,749,754,756,769,772,783,786,791,796,836,871,873,920,936,948,953,963,968,973,992,1014,1018 +0411_00049 2,15,20,26,84,89,94,97,125,138,153,161,177,206,212,218,219,222,227,254,261,273,309,310,347,352,414,461,467,469,499,508,514,518,545,549,551,554,558,566,626,643,655,663,668,684,695,698,727,732,737,738,757,762,764,768,772,796,829,850,860,880,911,913,941,948,953,969,971,980,992,1018 +0411_00050 8,15,26,39,62,89,96,114,119,129,131,134,137,144,162,173,222,245,249,266,272,282,291,305,373,380,404,420,423,426,437,442,454,461,463,481,483,487,499,503,506,508,513,534,540,542,549,550,559,609,618,626,653,654,662,671,673,680,696,714,728,740,741,772,781,786,797,801,805,835,855,859,887,900,916,948,963,968,974,977,991,1019,1023 diff --git a/processed_data/0411/0411_fingerprints_maccs_canonical_success.tsv b/processed_data/0411/0411_fingerprints_maccs_canonical_success.tsv new file mode 100644 index 000000000..f1de73573 --- /dev/null +++ b/processed_data/0411/0411_fingerprints_maccs_canonical_success.tsv @@ -0,0 +1,51 @@ +id bits.on +0411_00001 26,50,57,76,83,89,90,96,98,99,105,109,120,123,127,137,139,140,143,146,152,153,154,157,159,163,164,165 +0411_00002 57,72,82,89,98,109,113,127,131,132,137,139,140,143,144,146,150,152,153,154,155,157,159,162,163,164,165 +0411_00003 16,19,22,50,53,54,57,66,72,76,82,89,90,91,96,98,99,105,109,112,116,120,127,128,131,137,138,139,140,143,145,146,149,150,152,153,154,155,157,159,160,163,164,165 +0411_00004 16,19,22,50,54,57,66,72,76,82,89,90,91,96,98,99,104,105,109,112,116,120,127,128,131,132,137,138,139,140,143,145,146,149,150,152,153,155,157,159,160,163,164,165 +0411_00005 16,19,22,50,53,57,66,72,76,82,89,90,91,96,98,99,104,105,109,112,115,116,120,127,128,129,131,132,137,138,139,140,143,145,146,149,150,152,153,154,155,157,159,160,163,164,165 +0411_00006 16,19,22,50,53,54,57,66,72,76,82,89,90,91,96,98,99,105,109,112,115,116,120,123,126,127,128,129,131,132,137,138,139,140,143,145,146,149,150,152,153,154,155,157,159,160,163,164,165 +0411_00007 16,19,22,50,53,57,66,72,76,82,89,90,91,96,98,99,105,109,112,116,120,123,126,127,128,131,136,137,138,139,140,141,143,145,146,149,150,152,153,154,155,157,159,160,163,164,165 +0411_00008 19,34,50,53,57,66,72,76,82,89,90,91,96,98,99,104,105,109,112,115,116,127,129,131,132,137,139,140,143,145,146,149,150,152,153,154,155,157,159,160,163,164,165 +0411_00009 16,19,22,50,57,66,72,76,89,91,96,98,99,104,105,109,112,116,120,123,126,127,128,131,132,136,137,138,139,140,141,143,145,146,149,150,152,153,154,155,157,159,160,163,164,165 +0411_00010 16,19,22,50,57,66,72,76,89,90,91,96,98,99,104,105,109,112,115,116,120,123,126,127,128,129,131,132,136,137,138,139,140,141,143,145,146,149,150,152,153,154,155,157,159,160,163,164,165 +0411_00011 50,65,75,76,83,85,86,90,91,93,96,98,99,100,105,111,115,116,120,121,122,129,137,142,145,148,149,151,153,156,158,160,161,162,163,165 +0411_00012 14,26,36,47,50,67,75,76,79,81,82,83,85,88,89,91,92,93,95,96,97,98,99,105,108,109,110,111,112,116,117,120,121,122,124,127,131,136,137,139,140,142,143,145,146,148,150,152,153,154,155,156,157,158,159,160,161,163,164,165 +0411_00013 16,19,22,50,53,57,66,72,76,82,89,90,91,96,98,99,105,108,109,112,115,116,120,123,126,127,128,129,131,132,136,137,138,139,140,141,143,145,146,149,150,152,153,154,155,157,159,160,163,164,165 +0411_00014 57,66,72,83,89,93,96,98,99,101,105,112,113,120,123,125,126,127,132,136,137,139,140,143,144,145,146,147,152,154,157,159,160,162,163,164,165 +0411_00015 57,83,89,93,96,98,101,105,109,113,118,120,123,125,126,127,132,136,137,138,140,143,144,145,146,147,152,153,154,157,159,160,162,163,164,165 +0411_00016 57,83,89,93,96,98,99,101,105,109,113,120,123,125,126,127,132,136,137,140,143,144,145,146,147,152,153,154,157,159,160,162,163,164,165 +0411_00017 57,83,89,93,96,98,101,105,109,113,118,120,123,125,126,127,132,136,137,140,143,144,145,146,147,152,153,154,157,159,160,162,163,164,165 +0411_00018 23,26,50,53,57,65,72,74,75,76,79,80,83,85,86,89,90,91,92,93,95,96,97,98,99,100,105,106,110,111,112,115,116,117,118,120,121,122,123,127,128,129,131,133,136,137,138,139,140,141,142,143,145,146,147,148,149,150,151,152,153,154,155,156,157,158,159,160,161,162,163,164,165 +0411_00019 13,24,25,34,38,45,65,66,71,72,74,75,76,77,79,80,83,85,92,93,94,95,96,97,98,99,102,105,106,110,112,117,120,121,122,124,126,127,131,135,136,137,139,140,141,142,143,144,145,146,148,149,150,151,152,154,156,157,158,159,160,161,162,163,164,165 +0411_00020 26,50,57,66,72,76,83,86,89,93,96,98,99,105,108,109,112,115,116,120,123,126,127,128,129,132,136,137,140,141,143,144,145,146,147,149,150,152,153,154,155,157,159,160,162,163,164,165 +0411_00021 23,26,50,53,57,65,72,74,75,76,79,80,83,85,86,89,90,91,92,93,95,96,97,98,99,100,105,106,110,111,112,115,116,117,118,120,121,122,123,127,129,131,133,136,137,138,139,140,141,142,143,145,146,147,148,149,150,151,152,153,154,156,157,158,159,160,161,162,163,164,165 +0411_00022 16,19,22,50,54,57,66,72,74,76,82,89,90,91,96,98,99,105,109,112,115,116,120,123,126,127,128,131,132,137,138,139,140,141,143,145,146,149,150,152,153,154,155,157,159,160,163,164,165 +0411_00023 57,83,89,93,96,98,99,101,105,113,120,123,125,126,127,132,136,137,140,143,144,145,146,147,152,154,157,159,160,162,163,164,165 +0411_00024 23,26,50,53,57,65,72,74,75,76,79,80,83,85,86,89,90,91,92,93,95,96,97,98,99,100,105,106,110,111,112,115,116,117,118,120,121,122,123,127,129,131,133,136,137,138,139,140,141,142,143,145,146,147,148,149,150,151,152,153,154,156,157,158,159,160,161,162,163,164,165 +0411_00025 23,53,57,65,72,74,75,79,80,83,85,86,89,90,91,92,93,95,96,97,98,100,105,106,108,110,111,112,115,116,117,118,120,121,122,123,125,127,128,129,131,133,136,137,138,139,140,141,142,143,145,146,147,148,149,150,151,152,153,154,155,156,157,158,159,160,161,162,163,164,165 +0411_00026 23,26,50,53,57,65,72,74,75,76,79,80,83,85,86,89,90,91,92,93,95,96,97,98,99,100,105,106,110,111,112,115,116,117,118,120,121,122,123,127,128,129,131,133,136,137,138,139,140,141,142,143,145,146,147,148,149,150,151,152,153,154,155,156,157,158,159,160,161,162,163,164,165 +0411_00027 16,19,22,50,54,57,66,72,74,76,89,91,96,98,99,105,109,112,115,116,120,123,126,127,128,131,132,136,137,138,139,140,141,143,145,146,149,150,152,153,154,155,157,159,160,163,164,165 +0411_00028 26,50,53,57,76,89,98,99,105,123,127,131,136,137,139,140,141,143,145,146,149,150,152,154,157,159,160,163,164,165 +0411_00029 23,26,50,53,57,65,72,74,75,76,79,80,83,85,86,89,90,91,92,93,95,96,97,98,99,100,105,106,110,111,112,115,116,117,118,120,121,122,123,125,127,128,129,131,133,136,137,138,139,140,141,142,143,145,146,147,148,149,150,151,152,153,154,155,156,157,158,159,160,161,162,163,164,165 +0411_00030 23,26,50,53,57,65,72,74,75,76,79,80,83,85,86,89,90,91,92,93,95,96,97,98,99,100,105,106,110,111,112,115,116,117,118,120,121,122,123,125,127,128,129,131,133,136,137,138,139,140,141,142,143,145,146,147,148,149,150,151,152,153,154,155,156,157,158,159,160,161,162,163,164,165 +0411_00031 34,38,45,53,65,66,74,76,77,79,80,83,85,90,91,92,95,96,97,98,99,101,105,110,111,112,116,117,120,121,122,127,131,135,136,137,142,143,144,145,148,149,150,151,154,156,158,159,160,161,162,163,164,165 +0411_00032 45,74,75,76,79,82,85,92,93,95,99,100,104,108,110,111,115,116,117,120,121,122,127,131,132,136,137,140,141,142,143,146,148,149,150,151,153,154,155,156,158,159,160,161,162,163,164,165 +0411_00033 50,57,76,83,89,90,91,93,96,99,104,105,108,109,113,115,116,123,126,127,128,129,131,132,136,137,139,140,141,143,144,146,147,149,150,152,153,154,155,157,159,160,162,163,164,165 +0411_00034 53,54,57,89,90,91,92,95,97,98,104,105,110,111,113,115,117,123,125,127,131,132,136,137,139,140,143,144,145,146,150,151,152,154,155,156,157,158,159,160,161,162,163,164,165 +0411_00035 16,19,22,50,57,66,72,74,76,89,91,96,98,99,105,109,112,115,116,120,123,126,127,128,132,136,137,138,139,140,141,143,145,146,149,150,152,153,154,155,157,159,160,163,164,165 +0411_00036 53,54,72,84,89,90,91,95,104,108,114,115,116,118,123,126,128,129,131,132,136,139,140,141,146,147,149,151,152,154,155,156,157,158,159,160,161,164 +0411_00037 53,57,89,90,91,99,104,105,108,113,115,116,118,123,127,128,129,131,132,137,139,140,143,144,146,147,152,154,157,159,160,162,163,164,165 +0411_00038 53,57,89,90,91,104,105,108,113,115,116,118,123,127,128,129,131,132,137,139,140,143,144,146,147,152,154,157,159,160,162,163,164,165 +0411_00039 53,57,89,98,105,113,123,125,127,131,137,139,140,143,145,146,152,154,157,159,160,162,163,164,165 +0411_00040 54,72,84,90,91,95,104,108,114,115,116,118,123,126,128,129,131,132,136,139,140,141,146,147,149,151,152,154,155,156,157,158,159,160,161,164 +0411_00041 53,57,89,90,91,99,104,105,108,113,115,116,118,123,127,128,129,131,132,137,139,140,143,144,146,147,152,154,157,159,160,162,163,164,165 +0411_00042 53,57,89,91,105,108,113,115,116,118,123,127,128,129,131,132,136,137,139,140,143,144,146,147,152,154,157,159,160,162,163,164,165 +0411_00043 53,57,89,99,105,108,113,115,116,118,123,127,128,129,131,132,136,137,139,140,143,144,146,147,152,154,157,159,160,162,163,164,165 +0411_00044 53,54,72,84,89,90,91,95,104,108,114,115,116,118,123,126,128,129,131,132,136,139,140,141,146,147,149,151,152,154,155,156,157,158,159,160,161,164 +0411_00045 50,54,57,66,72,76,83,89,93,96,98,99,112,113,120,123,126,127,131,137,139,140,141,143,144,146,149,150,152,154,157,159,160,162,163,164,165 +0411_00046 50,54,57,65,66,72,74,76,79,83,85,89,91,92,93,95,96,97,98,99,100,101,102,105,110,111,112,113,115,117,118,120,121,122,124,126,127,131,132,136,137,139,140,141,142,143,144,145,146,147,148,149,150,152,153,154,156,157,158,159,160,161,162,163,164,165 +0411_00047 57,83,89,93,96,98,99,101,105,113,120,123,125,126,127,137,139,140,143,144,145,146,152,154,157,159,160,162,163,164,165 +0411_00048 57,66,74,82,83,89,90,91,92,96,97,100,104,105,108,110,112,113,115,116,117,118,120,121,127,128,129,131,132,137,139,140,141,143,144,145,146,147,149,150,151,152,153,154,156,157,158,159,160,161,162,163,164,165 +0411_00049 16,22,50,57,62,66,72,74,76,89,93,99,105,108,109,112,116,120,123,126,127,129,132,136,137,139,140,141,143,146,147,149,150,152,153,154,155,157,159,160,163,164,165 +0411_00050 26,50,57,65,66,72,74,76,83,89,90,91,96,98,99,101,104,105,108,112,115,116,118,120,121,127,128,129,131,132,137,139,140,141,143,144,145,146,147,149,150,151,152,154,156,157,159,160,161,162,163,164,165 diff --git a/processed_data/0411/0411_fingerprints_maccs_isomeric_success.tsv b/processed_data/0411/0411_fingerprints_maccs_isomeric_success.tsv new file mode 100644 index 000000000..f1de73573 --- /dev/null +++ b/processed_data/0411/0411_fingerprints_maccs_isomeric_success.tsv @@ -0,0 +1,51 @@ +id bits.on +0411_00001 26,50,57,76,83,89,90,96,98,99,105,109,120,123,127,137,139,140,143,146,152,153,154,157,159,163,164,165 +0411_00002 57,72,82,89,98,109,113,127,131,132,137,139,140,143,144,146,150,152,153,154,155,157,159,162,163,164,165 +0411_00003 16,19,22,50,53,54,57,66,72,76,82,89,90,91,96,98,99,105,109,112,116,120,127,128,131,137,138,139,140,143,145,146,149,150,152,153,154,155,157,159,160,163,164,165 +0411_00004 16,19,22,50,54,57,66,72,76,82,89,90,91,96,98,99,104,105,109,112,116,120,127,128,131,132,137,138,139,140,143,145,146,149,150,152,153,155,157,159,160,163,164,165 +0411_00005 16,19,22,50,53,57,66,72,76,82,89,90,91,96,98,99,104,105,109,112,115,116,120,127,128,129,131,132,137,138,139,140,143,145,146,149,150,152,153,154,155,157,159,160,163,164,165 +0411_00006 16,19,22,50,53,54,57,66,72,76,82,89,90,91,96,98,99,105,109,112,115,116,120,123,126,127,128,129,131,132,137,138,139,140,143,145,146,149,150,152,153,154,155,157,159,160,163,164,165 +0411_00007 16,19,22,50,53,57,66,72,76,82,89,90,91,96,98,99,105,109,112,116,120,123,126,127,128,131,136,137,138,139,140,141,143,145,146,149,150,152,153,154,155,157,159,160,163,164,165 +0411_00008 19,34,50,53,57,66,72,76,82,89,90,91,96,98,99,104,105,109,112,115,116,127,129,131,132,137,139,140,143,145,146,149,150,152,153,154,155,157,159,160,163,164,165 +0411_00009 16,19,22,50,57,66,72,76,89,91,96,98,99,104,105,109,112,116,120,123,126,127,128,131,132,136,137,138,139,140,141,143,145,146,149,150,152,153,154,155,157,159,160,163,164,165 +0411_00010 16,19,22,50,57,66,72,76,89,90,91,96,98,99,104,105,109,112,115,116,120,123,126,127,128,129,131,132,136,137,138,139,140,141,143,145,146,149,150,152,153,154,155,157,159,160,163,164,165 +0411_00011 50,65,75,76,83,85,86,90,91,93,96,98,99,100,105,111,115,116,120,121,122,129,137,142,145,148,149,151,153,156,158,160,161,162,163,165 +0411_00012 14,26,36,47,50,67,75,76,79,81,82,83,85,88,89,91,92,93,95,96,97,98,99,105,108,109,110,111,112,116,117,120,121,122,124,127,131,136,137,139,140,142,143,145,146,148,150,152,153,154,155,156,157,158,159,160,161,163,164,165 +0411_00013 16,19,22,50,53,57,66,72,76,82,89,90,91,96,98,99,105,108,109,112,115,116,120,123,126,127,128,129,131,132,136,137,138,139,140,141,143,145,146,149,150,152,153,154,155,157,159,160,163,164,165 +0411_00014 57,66,72,83,89,93,96,98,99,101,105,112,113,120,123,125,126,127,132,136,137,139,140,143,144,145,146,147,152,154,157,159,160,162,163,164,165 +0411_00015 57,83,89,93,96,98,101,105,109,113,118,120,123,125,126,127,132,136,137,138,140,143,144,145,146,147,152,153,154,157,159,160,162,163,164,165 +0411_00016 57,83,89,93,96,98,99,101,105,109,113,120,123,125,126,127,132,136,137,140,143,144,145,146,147,152,153,154,157,159,160,162,163,164,165 +0411_00017 57,83,89,93,96,98,101,105,109,113,118,120,123,125,126,127,132,136,137,140,143,144,145,146,147,152,153,154,157,159,160,162,163,164,165 +0411_00018 23,26,50,53,57,65,72,74,75,76,79,80,83,85,86,89,90,91,92,93,95,96,97,98,99,100,105,106,110,111,112,115,116,117,118,120,121,122,123,127,128,129,131,133,136,137,138,139,140,141,142,143,145,146,147,148,149,150,151,152,153,154,155,156,157,158,159,160,161,162,163,164,165 +0411_00019 13,24,25,34,38,45,65,66,71,72,74,75,76,77,79,80,83,85,92,93,94,95,96,97,98,99,102,105,106,110,112,117,120,121,122,124,126,127,131,135,136,137,139,140,141,142,143,144,145,146,148,149,150,151,152,154,156,157,158,159,160,161,162,163,164,165 +0411_00020 26,50,57,66,72,76,83,86,89,93,96,98,99,105,108,109,112,115,116,120,123,126,127,128,129,132,136,137,140,141,143,144,145,146,147,149,150,152,153,154,155,157,159,160,162,163,164,165 +0411_00021 23,26,50,53,57,65,72,74,75,76,79,80,83,85,86,89,90,91,92,93,95,96,97,98,99,100,105,106,110,111,112,115,116,117,118,120,121,122,123,127,129,131,133,136,137,138,139,140,141,142,143,145,146,147,148,149,150,151,152,153,154,156,157,158,159,160,161,162,163,164,165 +0411_00022 16,19,22,50,54,57,66,72,74,76,82,89,90,91,96,98,99,105,109,112,115,116,120,123,126,127,128,131,132,137,138,139,140,141,143,145,146,149,150,152,153,154,155,157,159,160,163,164,165 +0411_00023 57,83,89,93,96,98,99,101,105,113,120,123,125,126,127,132,136,137,140,143,144,145,146,147,152,154,157,159,160,162,163,164,165 +0411_00024 23,26,50,53,57,65,72,74,75,76,79,80,83,85,86,89,90,91,92,93,95,96,97,98,99,100,105,106,110,111,112,115,116,117,118,120,121,122,123,127,129,131,133,136,137,138,139,140,141,142,143,145,146,147,148,149,150,151,152,153,154,156,157,158,159,160,161,162,163,164,165 +0411_00025 23,53,57,65,72,74,75,79,80,83,85,86,89,90,91,92,93,95,96,97,98,100,105,106,108,110,111,112,115,116,117,118,120,121,122,123,125,127,128,129,131,133,136,137,138,139,140,141,142,143,145,146,147,148,149,150,151,152,153,154,155,156,157,158,159,160,161,162,163,164,165 +0411_00026 23,26,50,53,57,65,72,74,75,76,79,80,83,85,86,89,90,91,92,93,95,96,97,98,99,100,105,106,110,111,112,115,116,117,118,120,121,122,123,127,128,129,131,133,136,137,138,139,140,141,142,143,145,146,147,148,149,150,151,152,153,154,155,156,157,158,159,160,161,162,163,164,165 +0411_00027 16,19,22,50,54,57,66,72,74,76,89,91,96,98,99,105,109,112,115,116,120,123,126,127,128,131,132,136,137,138,139,140,141,143,145,146,149,150,152,153,154,155,157,159,160,163,164,165 +0411_00028 26,50,53,57,76,89,98,99,105,123,127,131,136,137,139,140,141,143,145,146,149,150,152,154,157,159,160,163,164,165 +0411_00029 23,26,50,53,57,65,72,74,75,76,79,80,83,85,86,89,90,91,92,93,95,96,97,98,99,100,105,106,110,111,112,115,116,117,118,120,121,122,123,125,127,128,129,131,133,136,137,138,139,140,141,142,143,145,146,147,148,149,150,151,152,153,154,155,156,157,158,159,160,161,162,163,164,165 +0411_00030 23,26,50,53,57,65,72,74,75,76,79,80,83,85,86,89,90,91,92,93,95,96,97,98,99,100,105,106,110,111,112,115,116,117,118,120,121,122,123,125,127,128,129,131,133,136,137,138,139,140,141,142,143,145,146,147,148,149,150,151,152,153,154,155,156,157,158,159,160,161,162,163,164,165 +0411_00031 34,38,45,53,65,66,74,76,77,79,80,83,85,90,91,92,95,96,97,98,99,101,105,110,111,112,116,117,120,121,122,127,131,135,136,137,142,143,144,145,148,149,150,151,154,156,158,159,160,161,162,163,164,165 +0411_00032 45,74,75,76,79,82,85,92,93,95,99,100,104,108,110,111,115,116,117,120,121,122,127,131,132,136,137,140,141,142,143,146,148,149,150,151,153,154,155,156,158,159,160,161,162,163,164,165 +0411_00033 50,57,76,83,89,90,91,93,96,99,104,105,108,109,113,115,116,123,126,127,128,129,131,132,136,137,139,140,141,143,144,146,147,149,150,152,153,154,155,157,159,160,162,163,164,165 +0411_00034 53,54,57,89,90,91,92,95,97,98,104,105,110,111,113,115,117,123,125,127,131,132,136,137,139,140,143,144,145,146,150,151,152,154,155,156,157,158,159,160,161,162,163,164,165 +0411_00035 16,19,22,50,57,66,72,74,76,89,91,96,98,99,105,109,112,115,116,120,123,126,127,128,132,136,137,138,139,140,141,143,145,146,149,150,152,153,154,155,157,159,160,163,164,165 +0411_00036 53,54,72,84,89,90,91,95,104,108,114,115,116,118,123,126,128,129,131,132,136,139,140,141,146,147,149,151,152,154,155,156,157,158,159,160,161,164 +0411_00037 53,57,89,90,91,99,104,105,108,113,115,116,118,123,127,128,129,131,132,137,139,140,143,144,146,147,152,154,157,159,160,162,163,164,165 +0411_00038 53,57,89,90,91,104,105,108,113,115,116,118,123,127,128,129,131,132,137,139,140,143,144,146,147,152,154,157,159,160,162,163,164,165 +0411_00039 53,57,89,98,105,113,123,125,127,131,137,139,140,143,145,146,152,154,157,159,160,162,163,164,165 +0411_00040 54,72,84,90,91,95,104,108,114,115,116,118,123,126,128,129,131,132,136,139,140,141,146,147,149,151,152,154,155,156,157,158,159,160,161,164 +0411_00041 53,57,89,90,91,99,104,105,108,113,115,116,118,123,127,128,129,131,132,137,139,140,143,144,146,147,152,154,157,159,160,162,163,164,165 +0411_00042 53,57,89,91,105,108,113,115,116,118,123,127,128,129,131,132,136,137,139,140,143,144,146,147,152,154,157,159,160,162,163,164,165 +0411_00043 53,57,89,99,105,108,113,115,116,118,123,127,128,129,131,132,136,137,139,140,143,144,146,147,152,154,157,159,160,162,163,164,165 +0411_00044 53,54,72,84,89,90,91,95,104,108,114,115,116,118,123,126,128,129,131,132,136,139,140,141,146,147,149,151,152,154,155,156,157,158,159,160,161,164 +0411_00045 50,54,57,66,72,76,83,89,93,96,98,99,112,113,120,123,126,127,131,137,139,140,141,143,144,146,149,150,152,154,157,159,160,162,163,164,165 +0411_00046 50,54,57,65,66,72,74,76,79,83,85,89,91,92,93,95,96,97,98,99,100,101,102,105,110,111,112,113,115,117,118,120,121,122,124,126,127,131,132,136,137,139,140,141,142,143,144,145,146,147,148,149,150,152,153,154,156,157,158,159,160,161,162,163,164,165 +0411_00047 57,83,89,93,96,98,99,101,105,113,120,123,125,126,127,137,139,140,143,144,145,146,152,154,157,159,160,162,163,164,165 +0411_00048 57,66,74,82,83,89,90,91,92,96,97,100,104,105,108,110,112,113,115,116,117,118,120,121,127,128,129,131,132,137,139,140,141,143,144,145,146,147,149,150,151,152,153,154,156,157,158,159,160,161,162,163,164,165 +0411_00049 16,22,50,57,62,66,72,74,76,89,93,99,105,108,109,112,116,120,123,126,127,129,132,136,137,139,140,141,143,146,147,149,150,152,153,154,155,157,159,160,163,164,165 +0411_00050 26,50,57,65,66,72,74,76,83,89,90,91,96,98,99,101,104,105,108,112,115,116,118,120,121,127,128,129,131,132,137,139,140,141,143,144,145,146,147,149,150,151,152,154,156,157,159,160,161,162,163,164,165 diff --git a/processed_data/0411/0411_fingerprints_pubchem_canonical_success.tsv b/processed_data/0411/0411_fingerprints_pubchem_canonical_success.tsv new file mode 100644 index 000000000..e5193febe --- /dev/null +++ b/processed_data/0411/0411_fingerprints_pubchem_canonical_success.tsv @@ -0,0 +1,51 @@ +id bits.on +0411_00001 10,11,19,20,21,144,150,179,185,284,285,287,309,333,334,342,345,347,348,353,367,368,381,406,407,417,421,431,435,441,442,444,447,453,477,491,499,525,554,557,564,565,572,574,595,600,615,618,620,640,642,661,662,665,667,668,672,679 +0411_00002 10,11,19,20,21,179,182,256,257,284,285,287,309,333,342,345,347,353,356,367,371,372,382,383,385,406,407,410,417,421,433,435,437,442,444,447,449,463,471,477,491,494,499,521,525,536,538,542,543,545,549,553,554,557,565,566,568,571,572,574,575,579,580,582,583,585,589,590,591,595,596,598,600,604,605,607,609,615,618,619,620,621,624,626,627,631,632,633,635,638,641,642,643,652,656,661,663,664,665,667,668,669,672,673,678,679,680,681,682,685,687,690,691,693,702 +0411_00003 10,11,12,19,20,21,116,119,144,145,179,182,183,186,284,285,287,309,333,334,335,338,340,342,345,347,353,367,375,406,407,417,421,431,433,435,442,444,447,463,491,525,536,538,554,557,568,572,574,580,583,595,600,615,618,620,638,640,641,642,661,663,664,667,672,673,679,680,681,682,685,687,689,690,691,693,694,697,698,699,700,701,702,705,706,709,710,711,712,713,841,846,861,862,867 +0411_00004 10,11,12,19,20,21,116,119,144,145,179,182,183,186,284,285,287,309,333,334,335,338,340,342,345,347,353,367,375,406,407,417,431,435,442,447,491,525,557,568,572,574,583,595,600,615,618,620,638,640,641,661,663,664,667,668,679,680,681,682,689,690,691,697,698,699,700,701,702,709,710,711,712,713,841,846,861,862,867 +0411_00005 10,11,12,19,20,21,116,119,144,145,179,182,183,186,284,285,287,309,333,334,335,338,340,342,345,347,353,367,375,406,407,417,421,431,433,435,442,444,447,463,491,525,536,538,554,557,568,572,574,580,583,595,600,615,618,620,638,640,641,642,661,663,664,667,672,673,679,680,681,682,685,687,689,690,691,693,694,697,698,699,700,701,702,705,706,709,710,711,712,713,841,846,861,862,867 +0411_00006 10,11,12,13,19,20,21,22,116,119,144,145,179,182,183,186,189,193,284,285,287,309,333,334,335,338,340,342,345,347,348,353,367,368,375,381,406,407,417,421,431,433,435,442,444,447,463,491,525,536,538,554,557,564,568,572,574,580,583,595,600,611,615,618,620,638,640,641,642,661,662,663,664,667,672,673,679,680,681,682,685,687,689,690,691,693,694,697,698,699,700,701,702,705,706,709,710,711,712,713,841,846,861,862,867 +0411_00007 10,11,12,13,19,20,21,22,116,119,144,145,179,182,183,186,284,285,287,309,333,334,335,338,340,342,345,347,353,367,375,381,406,407,417,421,431,433,435,441,442,444,447,453,463,491,525,536,538,554,557,568,572,574,580,583,595,600,615,618,620,638,640,641,642,661,663,664,667,672,673,679,680,681,682,685,687,689,690,691,693,694,697,698,699,700,701,702,705,706,709,710,711,712,713,841,846,861,862,867 +0411_00008 10,11,12,19,20,21,144,145,179,182,183,186,284,285,287,309,333,334,335,340,342,345,347,353,367,375,406,407,417,421,431,433,435,442,444,447,463,491,525,536,538,554,557,568,572,574,580,583,595,600,615,618,620,638,640,641,642,661,663,664,667,672,673,679,680,681,685,687,689,690,691,693,697,698,699,700,701,702,705,709,710,711,712,713,841,867 +0411_00009 10,11,12,13,19,20,21,22,116,119,144,145,179,182,183,186,284,285,287,309,333,334,335,338,340,342,345,347,353,367,375,381,406,407,417,421,431,435,441,442,444,447,453,491,525,557,568,572,574,583,595,600,615,618,620,638,640,641,661,663,664,667,668,679,680,681,682,689,690,691,697,698,699,700,701,702,709,710,711,712,713,841,846,861,862,867 +0411_00010 10,11,12,13,19,20,21,116,119,144,145,179,182,183,186,284,285,287,309,333,334,335,338,340,342,345,347,353,367,375,381,406,407,417,421,431,433,435,441,442,444,447,453,463,491,525,536,538,554,557,568,572,574,580,583,595,600,615,618,620,638,640,641,642,661,663,664,667,672,673,679,680,681,682,685,687,689,690,691,693,694,697,698,699,700,701,702,705,706,709,710,711,712,713,841,846,861,862,867 +0411_00011 10,11,12,13,15,16,144,146,147,179,180,183,184,185,186,193,256,257,258,284,285,286,300,333,334,336,339,341,345,346,352,356,357,358,359,366,371,372,373,374,375,377,378,385,386,387,388,391,392,393,394,397,400,401,404,417,419,431,432,435,436,438,442,443,446,447,448,450,454,465,471,473,483,491,492,496,503,507,517,521,522,524,525,528,529,531,539,540,541,546,547,550,553,556,557,565,571,577,578,579,583,585,586,593,596,600,601,604,608,609,614,619,629,634,635,641,644,657,658,661,665,666,669,678,679,680,684,689,697,698,709,710,711,713,738,756,759,777,780,798,801,819,822 +0411_00012 10,11,12,15,16,19,20,21,34,35,144,146,147,179,181,182,183,186,188,189,193,284,285,286,287,294,309,333,334,339,340,341,342,345,346,347,352,353,354,366,367,375,391,392,407,417,421,431,435,440,442,444,447,452,465,491,517,525,536,537,541,557,565,567,570,572,574,580,582,583,593,600,603,612,614,618,620,638,639,641,642,643,646,647,657,660,661,665,668,679,680,681,684,685,689,690,692,693,696,703,704,705,708 +0411_00013 10,11,12,13,19,20,21,116,119,144,145,179,182,183,186,284,285,287,309,333,334,335,338,340,342,345,347,353,367,375,381,406,407,417,421,431,433,435,441,442,444,447,453,463,491,525,536,538,554,557,568,572,574,580,583,595,600,615,618,620,638,640,641,642,661,663,667,672,673,679,680,681,682,685,687,689,690,691,693,694,697,698,699,700,701,702,705,706,709,710,711,712,713,841,846,861,862,867 +0411_00014 10,11,12,13,19,20,21,144,148,150,151,157,158,179,180,182,186,256,257,258,284,285,287,309,333,334,338,342,345,347,348,353,356,357,367,368,371,372,375,381,382,383,385,386,406,407,410,417,421,431,433,435,441,442,444,447,453,471,477,491,494,499,517,521,525,536,542,543,549,553,554,557,564,565,566,568,571,574,575,576,579,580,582,583,585,589,590,595,596,598,604,605,607,609,611,615,618,619,620,621,623,624,626,627,633,635,638,640,641,642,643,652,654,656,661,662,663,664,665,667,668,669,672,678,679,680,681,682,685,687,689,690,691,693,694,695,697,698,699,700,701,702,705,706,707,709,710,711,713,715,735,741,757,778,798,804,820,861 +0411_00015 10,11,12,13,19,20,21,144,147,150,151,179,180,182,185,186,193,256,257,258,284,285,287,333,334,336,342,345,347,348,353,356,357,367,368,371,372,375,381,382,383,385,386,406,410,417,421,431,433,435,441,442,444,447,453,471,477,491,494,499,521,525,536,542,543,549,553,554,557,564,565,566,571,574,575,576,579,580,582,583,585,589,590,595,596,598,604,605,607,609,611,615,619,620,621,623,624,626,627,633,635,638,640,641,642,643,652,654,656,661,662,665,667,669,672,678,679,680,681,682,685,687,689,690,691,693,694,695,697,698,699,700,701,702,705,706,707,709,710,711,713,715,735,741,757,778,798,804,820 +0411_00016 10,11,12,13,19,20,21,144,150,151,157,179,180,182,185,186,193,256,257,258,284,285,287,333,334,336,342,345,347,348,353,356,357,367,368,371,372,375,381,382,383,385,386,406,410,417,421,431,433,435,441,442,444,447,453,471,477,491,494,499,517,521,525,536,542,543,549,553,554,557,564,565,566,571,574,575,576,579,580,582,583,585,589,590,595,596,598,600,604,605,607,609,611,615,619,620,621,623,624,626,627,633,635,638,640,641,642,643,652,654,656,661,662,665,667,669,672,678,679,680,681,682,685,687,689,690,691,693,694,695,697,698,699,700,701,702,705,706,707,709,710,711,713,715,735,741,757,778,798,804,820 +0411_00017 10,11,12,13,19,20,21,144,147,148,150,151,158,179,180,182,186,256,257,258,284,285,287,333,334,336,342,345,347,348,353,356,357,367,368,371,372,375,381,382,383,385,386,406,410,417,421,431,433,435,441,442,444,447,453,471,477,491,494,499,521,525,536,542,543,549,553,554,557,564,565,566,571,574,575,576,579,580,582,583,585,589,590,595,596,598,604,605,607,609,611,615,619,620,621,623,624,626,627,633,635,638,640,641,642,643,652,654,656,661,662,665,667,669,672,678,679,680,681,682,685,687,689,690,691,693,694,695,697,698,699,700,701,702,705,706,707,709,710,711,713,715,735,741,757,778,798,804,820,861 +0411_00018 10,11,12,13,15,16,17,19,20,21,144,146,147,151,153,154,158,160,161,179,180,181,182,183,184,185,186,193,200,256,257,258,284,285,286,287,300,309,333,334,336,339,341,342,345,346,352,353,356,357,358,359,366,371,372,373,374,375,377,378,381,385,386,387,388,391,392,393,394,397,400,401,404,406,407,417,419,421,431,432,435,436,438,440,442,443,444,446,447,448,450,452,454,463,465,471,473,483,491,492,496,503,507,517,521,522,524,525,528,529,531,536,537,538,539,540,541,546,547,550,553,556,557,560,564,565,567,570,571,577,578,579,580,581,583,585,586,593,594,596,600,601,603,604,606,608,609,612,613,614,615,616,618,619,629,634,635,638,641,644,646,647,657,658,660,661,662,665,666,669,678,679,680,681,684,685,689,692,697,698,703,709,710,711,713,738,756,759,780,798,801,819,822 +0411_00019 10,11,12,13,15,16,17,19,20,21,144,146,147,149,150,151,153,154,158,179,180,184,185,186,256,257,258,284,285,286,287,300,302,309,333,334,335,341,342,345,346,352,353,356,357,358,359,366,367,371,372,373,374,375,376,377,378,380,385,388,390,391,392,393,394,396,397,400,401,404,407,417,419,421,431,432,435,436,438,440,442,443,444,446,447,448,450,451,452,454,463,465,471,473,483,485,486,488,489,491,492,496,499,500,503,505,507,515,517,520,521,522,524,525,528,529,537,538,539,540,541,546,547,548,550,553,554,556,557,561,565,567,570,571,573,579,583,585,586,593,596,597,600,601,603,604,608,609,612,614,619,629,634,635,637,641,644,646,648,655,657,658,660,661,665,666,669,672,673,675,678,679,680,684,689,697,698,709,710,711,712,713,759,822 +0411_00020 10,11,12,13,19,20,21,22,144,145,147,151,179,183,185,186,190,193,256,257,284,285,287,333,334,335,336,340,342,345,347,353,356,357,367,371,375,381,382,385,406,410,417,421,431,433,437,441,442,444,447,449,453,463,471,477,491,494,499,521,525,536,538,542,549,553,554,557,565,566,568,571,574,575,576,579,580,582,583,585,589,590,595,596,598,604,605,606,607,609,615,620,621,624,626,627,633,635,638,640,641,642,643,652,656,661,663,665,667,669,672,673,678,679,680,681,682,685,687,688,689,690,691,693,694,695,697,698,699,700,701,702,705,706,707,709,710,711,712,713,861 +0411_00021 10,11,12,13,15,16,17,19,20,21,144,146,147,151,153,154,158,160,161,179,180,181,182,183,184,185,186,193,200,256,257,258,284,285,286,287,300,309,333,334,336,339,341,342,345,346,352,353,356,357,358,359,366,371,372,373,374,375,377,378,381,385,386,387,388,391,392,393,394,397,400,401,404,406,407,417,419,421,431,432,435,436,438,440,442,443,444,446,447,448,450,452,454,463,465,471,473,483,491,492,496,503,507,517,521,522,524,525,528,529,531,536,537,538,539,540,541,546,547,550,553,556,557,560,564,565,567,570,571,577,578,579,580,581,583,585,586,593,594,596,600,601,603,604,606,608,609,612,613,614,615,616,618,619,629,634,635,638,641,644,646,647,657,658,660,661,662,665,666,669,678,679,680,681,684,689,692,697,698,703,709,710,711,713,738,756,759,780,798,801,819,822 +0411_00022 10,11,12,13,19,20,21,116,119,144,145,179,182,183,186,284,285,287,309,333,334,335,336,338,340,342,345,347,353,367,375,381,406,407,417,421,431,435,441,442,444,447,453,491,525,536,557,568,572,574,580,583,595,600,615,618,620,638,640,641,661,663,664,667,679,680,681,682,689,690,691,697,698,699,700,701,702,709,710,711,712,713,841,846,861,862,867 +0411_00023 10,11,12,13,19,20,21,144,148,150,151,157,158,179,180,182,186,256,257,258,284,285,287,333,334,336,342,345,347,348,353,356,357,367,368,371,372,375,381,382,383,385,386,406,410,417,421,431,433,435,441,442,444,447,453,471,477,491,494,499,517,521,525,536,542,543,549,553,554,557,564,565,566,571,574,575,576,579,580,582,583,585,589,590,595,596,598,600,604,605,607,609,611,615,619,620,621,623,624,626,627,633,635,638,640,641,642,643,652,654,656,661,662,665,667,669,672,678,679,680,681,682,685,687,689,690,691,693,694,695,697,698,699,700,701,702,705,706,707,709,710,711,713,715,735,741,757,778,798,804,820,861 +0411_00024 10,11,12,13,15,16,17,19,20,21,144,146,147,151,153,154,158,160,161,179,180,181,182,183,184,185,186,193,200,256,257,258,284,285,286,287,300,309,333,334,336,339,341,342,345,346,352,353,356,357,358,359,366,371,372,373,374,375,377,378,381,385,386,387,388,391,392,393,394,397,400,401,404,406,407,417,419,421,431,432,435,436,438,440,442,443,444,446,447,448,450,452,454,463,465,471,473,483,491,492,496,503,507,517,521,522,524,525,528,529,531,536,537,538,539,540,541,546,547,550,553,556,557,560,564,565,567,570,571,577,578,579,580,581,583,585,586,593,594,596,600,601,603,604,606,608,609,612,613,614,615,616,618,619,629,634,635,638,641,644,646,647,657,658,660,661,662,665,666,669,678,679,680,681,684,689,692,697,698,703,709,710,711,713,738,756,759,780,798,801,819,822 +0411_00025 10,11,12,13,14,15,16,17,19,20,21,144,146,147,151,153,154,158,160,161,179,180,181,182,183,186,187,188,189,193,200,207,256,257,258,260,284,285,286,287,300,309,333,334,336,339,341,342,345,346,352,353,356,357,358,359,366,371,372,373,374,375,377,378,381,385,386,387,388,391,392,393,394,397,400,401,404,406,407,417,419,421,431,432,435,436,438,440,442,443,444,446,447,448,450,452,454,463,465,471,473,483,491,492,496,503,507,517,521,522,524,525,528,529,531,536,537,538,539,540,541,546,547,550,553,556,557,560,564,565,567,570,571,577,578,579,580,581,583,585,586,593,594,596,600,601,603,604,606,608,609,612,613,614,615,616,618,619,629,634,635,638,641,644,646,647,657,658,660,661,662,665,666,669,678,679,680,681,684,685,689,692,693,696,697,698,703,705,708,709,710,711,713,738,756,759,777,780,798,801,819,822 +0411_00026 10,11,12,13,14,15,16,17,19,20,21,144,146,147,151,153,154,158,160,161,179,180,181,182,183,184,185,186,193,200,256,257,258,284,285,286,287,300,309,333,334,336,339,341,342,345,346,352,353,356,357,358,359,366,371,372,373,374,375,377,378,381,385,386,387,388,391,392,393,394,397,400,401,404,406,407,417,419,421,431,432,435,436,438,440,442,443,444,446,447,448,450,452,454,463,465,471,473,483,491,492,496,503,507,517,521,522,524,525,528,529,531,536,537,538,539,540,541,546,547,550,553,556,557,560,564,565,567,570,571,577,578,579,580,581,583,585,586,593,594,596,600,601,603,604,606,608,609,612,613,614,615,616,618,619,629,634,635,638,641,644,646,647,657,658,660,661,662,665,666,669,678,679,680,681,684,685,689,692,697,698,703,709,710,711,713,738,756,759,780,798,801,819,822 +0411_00027 10,11,12,13,19,20,21,22,116,119,144,145,179,182,183,186,284,285,287,309,333,334,335,336,338,340,342,345,347,353,367,375,381,406,407,417,421,431,435,441,442,444,447,453,491,525,536,557,568,572,574,580,583,595,600,615,618,620,638,640,641,661,663,664,667,679,680,681,682,689,690,691,697,698,699,700,701,702,709,710,711,712,713,841,846,861,862,867 +0411_00028 10,11,12,19,20,21,179,183,185,186,284,285,287,309,333,334,336,340,342,345,347,353,367,375,381,406,407,417,421,431,433,441,442,444,447,453,477,491,499,525,536,554,557,565,574,580,582,583,589,618,620,638,641,642,643,661,665,668,672,673,679,680,681,685,689,690,693,694,697,698,699,705,706,709,710,711 +0411_00029 10,11,12,13,14,15,16,17,19,20,21,144,146,147,151,153,154,158,160,161,179,180,181,182,183,184,185,186,187,193,200,207,256,257,258,260,284,285,286,287,300,309,333,334,336,339,341,342,345,346,352,353,356,357,358,359,366,371,372,373,374,375,377,378,381,385,386,387,388,391,392,393,394,397,400,401,404,406,407,417,419,421,431,432,435,436,438,440,442,443,444,446,447,448,450,452,454,463,465,471,473,483,491,492,496,503,507,517,521,522,524,525,528,529,531,536,537,538,539,540,541,546,547,550,553,556,557,560,564,565,567,570,571,577,578,579,580,581,583,585,586,593,594,596,600,601,603,604,606,608,609,612,613,614,615,616,618,619,629,634,635,638,641,644,646,647,657,658,660,661,662,665,666,669,678,679,680,681,684,685,689,692,693,697,698,703,705,709,710,711,713,738,756,759,780,798,801,819,822 +0411_00030 10,11,12,13,14,15,16,17,19,20,21,144,146,147,151,153,154,158,160,161,179,180,181,182,183,184,185,186,187,193,200,207,256,257,258,260,284,285,286,287,300,309,333,334,336,339,341,342,345,346,352,353,356,357,358,359,366,371,372,373,374,375,377,378,381,385,386,387,388,391,392,393,394,397,400,401,404,406,407,417,419,421,431,432,435,436,438,440,442,443,444,446,447,448,450,452,454,463,465,471,473,483,491,492,496,503,507,517,521,522,524,525,528,529,531,536,537,538,539,540,541,546,547,550,553,556,557,560,564,565,567,570,571,577,578,579,580,581,583,585,586,593,594,596,600,601,603,604,606,608,609,612,613,614,615,616,618,619,629,634,635,638,641,644,646,647,657,658,660,661,662,665,666,669,678,679,680,681,684,685,689,692,693,697,698,703,705,709,710,711,713,738,756,759,780,798,801,819,822 +0411_00031 10,11,12,13,15,16,17,19,20,144,146,147,149,150,151,153,154,158,179,180,181,182,186,256,257,258,284,285,286,287,300,333,334,335,339,341,345,346,352,353,356,357,358,359,366,371,372,373,374,375,376,377,378,380,385,388,390,391,392,393,394,397,400,401,404,417,419,421,431,432,435,436,438,440,442,443,444,446,447,448,450,451,452,454,465,471,473,483,485,486,488,489,491,492,496,500,503,505,507,517,520,521,522,524,525,528,529,536,537,539,540,541,546,547,548,550,553,554,556,557,561,565,570,571,573,579,580,583,585,586,593,596,597,600,601,603,604,608,609,612,614,619,629,634,635,637,641,644,646,647,648,655,657,658,661,665,666,669,672,673,675,678,679,680,684,685,689,693,696,697,698,705,709,710,711,712,713,759,822 +0411_00032 10,11,12,13,15,16,17,19,20,21,179,180,256,284,285,286,287,300,333,334,336,339,341,345,346,352,353,356,357,366,371,372,375,385,391,392,393,394,417,421,431,435,438,440,442,444,447,450,452,465,471,491,503,517,521,525,529,536,537,541,553,554,557,565,570,571,579,580,583,585,593,596,600,603,604,609,612,614,619,635,641,644,646,647,657,661,665,669,672,673,678,679,680,684,685,689,709,710,711 +0411_00033 10,11,12,13,19,20,21,144,150,179,180,256,284,285,287,309,333,334,342,345,347,353,356,357,367,375,381,382,383,385,406,407,417,421,431,435,441,442,444,447,453,471,477,491,494,499,521,525,536,542,549,553,554,557,565,566,571,574,575,576,579,580,582,583,585,590,591,595,596,598,600,604,605,607,609,615,618,619,620,624,626,627,635,638,640,641,642,643,652,654,656,661,665,667,668,669,672,678,679,680,681,682,685,687,689,690,691,693,694,697,698,699,700,701,702,705,706,709,710,711,713,714,715,735,736,741,756,757,777,778,798,799,804,819,820 +0411_00034 10,11,12,13,15,19,20,21,179,180,185,186,187,193,256,258,284,285,286,287,300,309,333,334,339,340,341,342,345,346,347,352,353,356,357,366,367,371,372,375,381,382,383,385,391,393,394,406,407,417,421,431,435,440,441,442,444,447,452,453,465,471,491,494,499,517,521,525,529,536,537,541,542,549,550,553,554,557,565,567,571,574,575,576,579,580,582,583,585,591,593,595,596,598,600,603,604,605,607,608,609,614,615,618,619,620,624,626,629,634,635,638,639,640,641,642,643,644,646,647,652,656,657,660,661,665,667,668,669,672,673,678,679,680,681,684,685,689,690,691,692,693,694,695,696,697,698,699,700,701,702,703,705,706,709,710,711,713,714,735,736,756,757,777,798,799,819,820 +0411_00035 10,11,12,13,19,20,21,22,116,119,144,145,179,182,183,186,284,285,287,309,333,334,335,336,338,340,342,345,347,353,367,375,381,406,407,417,421,431,435,441,442,444,447,453,491,525,536,557,568,572,574,580,583,595,600,615,618,620,638,640,641,661,663,664,667,679,680,681,682,689,690,691,697,698,699,700,701,702,709,710,711,712,713,841,846,861,862,867 +0411_00036 10,11,12,13,14,15,19,20,21,22,284,285,286,287,300,309,333,334,336,339,340,341,342,345,346,347,352,353,366,367,375,381,394,406,407,421,441,444,453,529,536,567,568,572,580,583,593,615,618,638,640,644,663,680,681,682,683,684,685,687,688,689,690,691,694,695,697,698,699,701,702,709,710,711 +0411_00037 10,11,12,13,19,20,21,179,180,256,284,285,287,309,333,334,340,342,345,347,353,356,357,367,371,372,375,381,382,383,385,406,407,417,421,431,435,441,442,444,447,453,471,491,494,499,517,521,525,536,542,543,549,553,554,557,565,571,572,574,575,576,579,580,582,583,585,591,595,596,598,600,604,605,607,609,615,618,619,620,624,626,635,638,640,641,642,643,652,654,656,661,665,667,668,669,672,678,679,680,681,685,689,690,691,693,694,697,699,700,701,702,705,706,709,710,711,713,715,736,741,756,757,778,799,804,819,820 +0411_00038 10,11,12,13,19,20,21,179,180,256,284,285,287,309,333,334,340,342,345,347,353,356,357,367,371,372,375,381,382,383,385,406,407,417,421,431,435,441,442,444,447,453,471,491,494,499,521,525,536,542,543,549,553,554,557,565,571,572,574,575,576,579,580,582,583,585,591,595,596,598,600,604,605,607,609,615,618,619,620,624,626,635,638,640,641,642,643,652,654,656,661,665,667,668,669,672,678,679,680,681,685,689,690,691,693,694,697,698,699,700,701,702,705,706,709,710,711,713,715,736,741,756,757,778,799,804,819,820 +0411_00039 10,11,12,19,20,21,179,180,182,186,187,193,256,257,258,260,284,285,287,309,333,334,342,345,353,356,357,371,372,375,381,382,383,385,386,406,407,410,417,421,431,433,435,441,442,444,447,453,471,477,491,494,499,521,525,536,542,543,549,553,554,557,565,566,571,574,575,576,579,580,582,583,585,590,591,595,596,598,600,604,605,607,609,615,618,619,620,621,623,624,626,627,633,635,638,640,641,642,643,652,654,656,661,665,667,668,669,672,678,679,680,681,685,689,690,691,693,694,695,697,698,699,700,701,702,705,706,707,709,710,711,713,715,736,741,756,757,778,799,804,819,820 +0411_00040 10,11,12,13,14,15,19,20,21,22,284,285,286,287,300,309,333,334,336,339,340,341,342,345,346,347,352,353,366,367,375,381,394,406,407,421,441,444,453,529,536,567,568,572,580,583,593,615,618,638,644,663,680,681,682,684,685,687,688,689,690,691,694,695,697,698,699,701,702,709,710,711 +0411_00041 10,11,12,13,19,20,21,179,180,256,284,285,287,309,333,334,340,342,345,347,353,356,357,367,371,372,375,381,382,383,385,406,407,417,421,431,435,441,442,444,447,453,471,491,494,499,517,521,525,536,542,543,549,553,554,557,565,571,572,574,575,576,579,580,582,583,585,591,595,596,598,600,604,605,607,609,615,618,619,620,624,626,635,638,640,641,642,643,652,654,656,661,665,667,668,669,672,678,679,680,681,685,689,690,691,693,694,697,699,700,701,702,705,706,709,710,711,713,715,736,741,756,757,778,799,804,819,820 +0411_00042 10,11,12,13,19,20,21,179,180,256,284,285,287,309,333,334,340,342,345,347,353,356,357,367,371,372,375,381,382,383,385,406,407,417,421,431,433,435,441,442,444,447,453,471,491,494,499,521,525,536,542,543,549,553,554,557,565,571,574,575,576,579,580,582,583,585,591,595,596,598,600,604,605,607,609,615,618,619,620,624,626,635,638,640,641,642,643,652,654,656,661,665,667,668,669,672,678,679,680,681,685,689,690,691,693,694,697,698,699,700,701,702,705,706,709,710,711,713,715,736,741,756,757,778,799,804,819,820 +0411_00043 10,11,12,13,19,20,21,179,180,256,284,285,287,309,333,334,340,342,345,347,353,356,357,367,371,372,375,381,382,383,385,406,407,417,421,431,433,435,441,442,444,447,453,471,491,494,499,517,521,525,536,542,543,549,553,554,557,565,571,574,575,576,579,580,582,583,585,591,595,596,598,600,604,605,607,609,615,618,619,620,624,626,635,638,640,641,642,643,652,654,656,661,665,667,668,669,672,678,679,680,681,685,689,690,691,693,694,697,699,700,701,702,705,706,709,710,711,713,715,736,741,756,757,778,799,804,819,820 +0411_00044 10,11,12,13,14,15,19,20,21,22,284,285,286,287,300,309,333,334,336,339,340,341,342,345,346,347,352,353,366,367,375,381,394,406,407,421,441,444,453,529,536,567,568,572,580,583,593,615,618,638,640,644,663,680,681,682,683,684,685,687,688,689,690,691,694,695,697,698,699,701,709,710,711 +0411_00045 10,11,12,13,19,20,21,144,147,179,182,256,257,284,285,287,309,333,334,338,340,342,345,347,353,356,357,367,371,372,375,381,382,383,385,406,407,410,417,421,431,433,435,441,442,444,447,453,471,477,491,494,499,517,521,525,536,542,543,549,553,554,557,565,566,568,571,572,574,575,576,579,580,582,583,585,590,595,596,598,600,604,605,607,609,615,618,619,620,621,623,624,626,627,633,635,638,640,641,642,643,652,654,656,661,663,664,665,667,669,672,673,678,679,680,681,685,690,693,694,695,706,707,709,710,711 +0411_00046 10,11,12,13,15,16,19,20,21,144,146,147,151,153,154,179,180,181,182,184,185,186,193,228,233,234,256,257,258,284,285,286,287,309,310,333,334,338,339,340,341,342,345,346,347,352,353,356,357,358,359,366,367,371,372,375,377,378,382,383,385,386,387,388,391,392,397,398,404,406,407,417,419,421,431,432,435,438,440,442,443,444,447,450,452,454,463,465,471,473,477,483,491,496,499,503,507,517,521,522,524,525,531,536,537,538,539,540,541,542,543,546,547,549,550,553,556,557,565,566,567,568,570,571,572,574,575,577,578,579,580,582,583,585,586,590,593,595,596,600,601,603,604,605,607,608,609,612,614,618,619,620,627,629,634,635,638,639,641,642,643,646,647,652,653,656,657,658,660,661,664,665,666,667,668,669,678,679,680,681,683,684,685,689,690,692,693,696,697,698,699,700,703,704,705,708,709,710,711,713,715,743,759,778,806,822 +0411_00047 10,11,12,13,19,20,21,144,150,151,157,179,180,182,186,187,193,256,257,258,260,284,285,287,309,333,334,336,342,345,347,348,353,356,357,367,368,371,372,375,381,382,383,385,386,406,407,410,417,421,431,433,435,442,444,447,471,477,491,494,499,517,521,525,536,542,543,549,553,554,557,564,565,566,571,574,575,576,579,580,582,583,585,589,590,591,595,596,598,600,604,605,607,609,611,615,618,619,620,621,624,626,627,633,635,638,640,641,642,643,652,654,656,661,662,665,667,668,669,672,673,678,679,680,681,682,685,687,689,690,691,693,694,697,698,699,700,701,702,705,706,709,710,711,713,715,735,741,757,778,798,804,820 +0411_00048 10,11,12,13,15,19,20,21,144,149,150,151,157,179,180,186,187,193,194,256,284,285,286,287,300,309,333,334,335,336,338,340,342,345,346,347,352,353,356,357,366,367,371,372,375,382,383,385,391,393,394,406,407,417,421,431,435,440,442,444,447,452,465,471,477,491,494,499,521,525,529,536,541,542,543,549,550,553,554,557,565,566,571,572,574,575,576,579,580,583,585,590,591,593,595,596,598,604,605,607,608,609,614,615,618,619,620,621,624,627,629,633,634,635,638,639,640,641,642,646,647,652,654,656,657,661,665,667,668,669,672,673,678,679,680,681,682,683,684,685,686,687,689,690,691,692,693,697,698,699,700,701,702,703,705,709,710,711,712,713,714,715,735,736,741,756,757,777,778,798,799,804,819,820 +0411_00049 10,11,12,13,19,20,21,116,119,123,126,179,180,284,285,287,309,333,334,336,338,340,342,345,347,353,367,375,381,406,407,417,421,431,435,441,442,444,447,453,491,517,525,554,557,565,568,574,583,595,600,615,620,638,640,641,642,661,663,665,667,668,672,673,679,680,681,682,689,690,691,697,698,699,700,701,702,709,710,711,713,778,783,799,804,819,820,825 +0411_00050 10,11,12,13,15,19,20,21,144,146,147,148,151,179,180,185,186,187,193,194,200,256,257,258,284,285,286,287,300,309,333,334,335,336,338,340,341,342,345,347,352,353,356,357,358,359,367,371,372,375,377,378,385,386,387,388,391,393,394,397,400,401,404,406,407,417,419,421,431,432,433,435,438,442,443,444,447,450,454,463,465,471,473,483,491,496,503,507,517,521,524,525,528,531,536,538,539,540,546,547,550,553,554,556,557,565,568,571,574,577,578,579,580,582,583,585,586,593,595,596,600,601,604,606,608,609,614,615,618,619,620,629,634,635,638,640,641,642,643,644,657,658,661,663,664,665,666,667,668,669,672,678,679,680,681,683,684,689,690,691,697,698,699,700,701,702,709,710,711,712,713,759,777,778,798,799,804,819,820,822,840,843,861,864 diff --git a/processed_data/0411/0411_fingerprints_pubchem_isomeric_success.tsv b/processed_data/0411/0411_fingerprints_pubchem_isomeric_success.tsv new file mode 100644 index 000000000..e5193febe --- /dev/null +++ b/processed_data/0411/0411_fingerprints_pubchem_isomeric_success.tsv @@ -0,0 +1,51 @@ +id bits.on +0411_00001 10,11,19,20,21,144,150,179,185,284,285,287,309,333,334,342,345,347,348,353,367,368,381,406,407,417,421,431,435,441,442,444,447,453,477,491,499,525,554,557,564,565,572,574,595,600,615,618,620,640,642,661,662,665,667,668,672,679 +0411_00002 10,11,19,20,21,179,182,256,257,284,285,287,309,333,342,345,347,353,356,367,371,372,382,383,385,406,407,410,417,421,433,435,437,442,444,447,449,463,471,477,491,494,499,521,525,536,538,542,543,545,549,553,554,557,565,566,568,571,572,574,575,579,580,582,583,585,589,590,591,595,596,598,600,604,605,607,609,615,618,619,620,621,624,626,627,631,632,633,635,638,641,642,643,652,656,661,663,664,665,667,668,669,672,673,678,679,680,681,682,685,687,690,691,693,702 +0411_00003 10,11,12,19,20,21,116,119,144,145,179,182,183,186,284,285,287,309,333,334,335,338,340,342,345,347,353,367,375,406,407,417,421,431,433,435,442,444,447,463,491,525,536,538,554,557,568,572,574,580,583,595,600,615,618,620,638,640,641,642,661,663,664,667,672,673,679,680,681,682,685,687,689,690,691,693,694,697,698,699,700,701,702,705,706,709,710,711,712,713,841,846,861,862,867 +0411_00004 10,11,12,19,20,21,116,119,144,145,179,182,183,186,284,285,287,309,333,334,335,338,340,342,345,347,353,367,375,406,407,417,431,435,442,447,491,525,557,568,572,574,583,595,600,615,618,620,638,640,641,661,663,664,667,668,679,680,681,682,689,690,691,697,698,699,700,701,702,709,710,711,712,713,841,846,861,862,867 +0411_00005 10,11,12,19,20,21,116,119,144,145,179,182,183,186,284,285,287,309,333,334,335,338,340,342,345,347,353,367,375,406,407,417,421,431,433,435,442,444,447,463,491,525,536,538,554,557,568,572,574,580,583,595,600,615,618,620,638,640,641,642,661,663,664,667,672,673,679,680,681,682,685,687,689,690,691,693,694,697,698,699,700,701,702,705,706,709,710,711,712,713,841,846,861,862,867 +0411_00006 10,11,12,13,19,20,21,22,116,119,144,145,179,182,183,186,189,193,284,285,287,309,333,334,335,338,340,342,345,347,348,353,367,368,375,381,406,407,417,421,431,433,435,442,444,447,463,491,525,536,538,554,557,564,568,572,574,580,583,595,600,611,615,618,620,638,640,641,642,661,662,663,664,667,672,673,679,680,681,682,685,687,689,690,691,693,694,697,698,699,700,701,702,705,706,709,710,711,712,713,841,846,861,862,867 +0411_00007 10,11,12,13,19,20,21,22,116,119,144,145,179,182,183,186,284,285,287,309,333,334,335,338,340,342,345,347,353,367,375,381,406,407,417,421,431,433,435,441,442,444,447,453,463,491,525,536,538,554,557,568,572,574,580,583,595,600,615,618,620,638,640,641,642,661,663,664,667,672,673,679,680,681,682,685,687,689,690,691,693,694,697,698,699,700,701,702,705,706,709,710,711,712,713,841,846,861,862,867 +0411_00008 10,11,12,19,20,21,144,145,179,182,183,186,284,285,287,309,333,334,335,340,342,345,347,353,367,375,406,407,417,421,431,433,435,442,444,447,463,491,525,536,538,554,557,568,572,574,580,583,595,600,615,618,620,638,640,641,642,661,663,664,667,672,673,679,680,681,685,687,689,690,691,693,697,698,699,700,701,702,705,709,710,711,712,713,841,867 +0411_00009 10,11,12,13,19,20,21,22,116,119,144,145,179,182,183,186,284,285,287,309,333,334,335,338,340,342,345,347,353,367,375,381,406,407,417,421,431,435,441,442,444,447,453,491,525,557,568,572,574,583,595,600,615,618,620,638,640,641,661,663,664,667,668,679,680,681,682,689,690,691,697,698,699,700,701,702,709,710,711,712,713,841,846,861,862,867 +0411_00010 10,11,12,13,19,20,21,116,119,144,145,179,182,183,186,284,285,287,309,333,334,335,338,340,342,345,347,353,367,375,381,406,407,417,421,431,433,435,441,442,444,447,453,463,491,525,536,538,554,557,568,572,574,580,583,595,600,615,618,620,638,640,641,642,661,663,664,667,672,673,679,680,681,682,685,687,689,690,691,693,694,697,698,699,700,701,702,705,706,709,710,711,712,713,841,846,861,862,867 +0411_00011 10,11,12,13,15,16,144,146,147,179,180,183,184,185,186,193,256,257,258,284,285,286,300,333,334,336,339,341,345,346,352,356,357,358,359,366,371,372,373,374,375,377,378,385,386,387,388,391,392,393,394,397,400,401,404,417,419,431,432,435,436,438,442,443,446,447,448,450,454,465,471,473,483,491,492,496,503,507,517,521,522,524,525,528,529,531,539,540,541,546,547,550,553,556,557,565,571,577,578,579,583,585,586,593,596,600,601,604,608,609,614,619,629,634,635,641,644,657,658,661,665,666,669,678,679,680,684,689,697,698,709,710,711,713,738,756,759,777,780,798,801,819,822 +0411_00012 10,11,12,15,16,19,20,21,34,35,144,146,147,179,181,182,183,186,188,189,193,284,285,286,287,294,309,333,334,339,340,341,342,345,346,347,352,353,354,366,367,375,391,392,407,417,421,431,435,440,442,444,447,452,465,491,517,525,536,537,541,557,565,567,570,572,574,580,582,583,593,600,603,612,614,618,620,638,639,641,642,643,646,647,657,660,661,665,668,679,680,681,684,685,689,690,692,693,696,703,704,705,708 +0411_00013 10,11,12,13,19,20,21,116,119,144,145,179,182,183,186,284,285,287,309,333,334,335,338,340,342,345,347,353,367,375,381,406,407,417,421,431,433,435,441,442,444,447,453,463,491,525,536,538,554,557,568,572,574,580,583,595,600,615,618,620,638,640,641,642,661,663,667,672,673,679,680,681,682,685,687,689,690,691,693,694,697,698,699,700,701,702,705,706,709,710,711,712,713,841,846,861,862,867 +0411_00014 10,11,12,13,19,20,21,144,148,150,151,157,158,179,180,182,186,256,257,258,284,285,287,309,333,334,338,342,345,347,348,353,356,357,367,368,371,372,375,381,382,383,385,386,406,407,410,417,421,431,433,435,441,442,444,447,453,471,477,491,494,499,517,521,525,536,542,543,549,553,554,557,564,565,566,568,571,574,575,576,579,580,582,583,585,589,590,595,596,598,604,605,607,609,611,615,618,619,620,621,623,624,626,627,633,635,638,640,641,642,643,652,654,656,661,662,663,664,665,667,668,669,672,678,679,680,681,682,685,687,689,690,691,693,694,695,697,698,699,700,701,702,705,706,707,709,710,711,713,715,735,741,757,778,798,804,820,861 +0411_00015 10,11,12,13,19,20,21,144,147,150,151,179,180,182,185,186,193,256,257,258,284,285,287,333,334,336,342,345,347,348,353,356,357,367,368,371,372,375,381,382,383,385,386,406,410,417,421,431,433,435,441,442,444,447,453,471,477,491,494,499,521,525,536,542,543,549,553,554,557,564,565,566,571,574,575,576,579,580,582,583,585,589,590,595,596,598,604,605,607,609,611,615,619,620,621,623,624,626,627,633,635,638,640,641,642,643,652,654,656,661,662,665,667,669,672,678,679,680,681,682,685,687,689,690,691,693,694,695,697,698,699,700,701,702,705,706,707,709,710,711,713,715,735,741,757,778,798,804,820 +0411_00016 10,11,12,13,19,20,21,144,150,151,157,179,180,182,185,186,193,256,257,258,284,285,287,333,334,336,342,345,347,348,353,356,357,367,368,371,372,375,381,382,383,385,386,406,410,417,421,431,433,435,441,442,444,447,453,471,477,491,494,499,517,521,525,536,542,543,549,553,554,557,564,565,566,571,574,575,576,579,580,582,583,585,589,590,595,596,598,600,604,605,607,609,611,615,619,620,621,623,624,626,627,633,635,638,640,641,642,643,652,654,656,661,662,665,667,669,672,678,679,680,681,682,685,687,689,690,691,693,694,695,697,698,699,700,701,702,705,706,707,709,710,711,713,715,735,741,757,778,798,804,820 +0411_00017 10,11,12,13,19,20,21,144,147,148,150,151,158,179,180,182,186,256,257,258,284,285,287,333,334,336,342,345,347,348,353,356,357,367,368,371,372,375,381,382,383,385,386,406,410,417,421,431,433,435,441,442,444,447,453,471,477,491,494,499,521,525,536,542,543,549,553,554,557,564,565,566,571,574,575,576,579,580,582,583,585,589,590,595,596,598,604,605,607,609,611,615,619,620,621,623,624,626,627,633,635,638,640,641,642,643,652,654,656,661,662,665,667,669,672,678,679,680,681,682,685,687,689,690,691,693,694,695,697,698,699,700,701,702,705,706,707,709,710,711,713,715,735,741,757,778,798,804,820,861 +0411_00018 10,11,12,13,15,16,17,19,20,21,144,146,147,151,153,154,158,160,161,179,180,181,182,183,184,185,186,193,200,256,257,258,284,285,286,287,300,309,333,334,336,339,341,342,345,346,352,353,356,357,358,359,366,371,372,373,374,375,377,378,381,385,386,387,388,391,392,393,394,397,400,401,404,406,407,417,419,421,431,432,435,436,438,440,442,443,444,446,447,448,450,452,454,463,465,471,473,483,491,492,496,503,507,517,521,522,524,525,528,529,531,536,537,538,539,540,541,546,547,550,553,556,557,560,564,565,567,570,571,577,578,579,580,581,583,585,586,593,594,596,600,601,603,604,606,608,609,612,613,614,615,616,618,619,629,634,635,638,641,644,646,647,657,658,660,661,662,665,666,669,678,679,680,681,684,685,689,692,697,698,703,709,710,711,713,738,756,759,780,798,801,819,822 +0411_00019 10,11,12,13,15,16,17,19,20,21,144,146,147,149,150,151,153,154,158,179,180,184,185,186,256,257,258,284,285,286,287,300,302,309,333,334,335,341,342,345,346,352,353,356,357,358,359,366,367,371,372,373,374,375,376,377,378,380,385,388,390,391,392,393,394,396,397,400,401,404,407,417,419,421,431,432,435,436,438,440,442,443,444,446,447,448,450,451,452,454,463,465,471,473,483,485,486,488,489,491,492,496,499,500,503,505,507,515,517,520,521,522,524,525,528,529,537,538,539,540,541,546,547,548,550,553,554,556,557,561,565,567,570,571,573,579,583,585,586,593,596,597,600,601,603,604,608,609,612,614,619,629,634,635,637,641,644,646,648,655,657,658,660,661,665,666,669,672,673,675,678,679,680,684,689,697,698,709,710,711,712,713,759,822 +0411_00020 10,11,12,13,19,20,21,22,144,145,147,151,179,183,185,186,190,193,256,257,284,285,287,333,334,335,336,340,342,345,347,353,356,357,367,371,375,381,382,385,406,410,417,421,431,433,437,441,442,444,447,449,453,463,471,477,491,494,499,521,525,536,538,542,549,553,554,557,565,566,568,571,574,575,576,579,580,582,583,585,589,590,595,596,598,604,605,606,607,609,615,620,621,624,626,627,633,635,638,640,641,642,643,652,656,661,663,665,667,669,672,673,678,679,680,681,682,685,687,688,689,690,691,693,694,695,697,698,699,700,701,702,705,706,707,709,710,711,712,713,861 +0411_00021 10,11,12,13,15,16,17,19,20,21,144,146,147,151,153,154,158,160,161,179,180,181,182,183,184,185,186,193,200,256,257,258,284,285,286,287,300,309,333,334,336,339,341,342,345,346,352,353,356,357,358,359,366,371,372,373,374,375,377,378,381,385,386,387,388,391,392,393,394,397,400,401,404,406,407,417,419,421,431,432,435,436,438,440,442,443,444,446,447,448,450,452,454,463,465,471,473,483,491,492,496,503,507,517,521,522,524,525,528,529,531,536,537,538,539,540,541,546,547,550,553,556,557,560,564,565,567,570,571,577,578,579,580,581,583,585,586,593,594,596,600,601,603,604,606,608,609,612,613,614,615,616,618,619,629,634,635,638,641,644,646,647,657,658,660,661,662,665,666,669,678,679,680,681,684,689,692,697,698,703,709,710,711,713,738,756,759,780,798,801,819,822 +0411_00022 10,11,12,13,19,20,21,116,119,144,145,179,182,183,186,284,285,287,309,333,334,335,336,338,340,342,345,347,353,367,375,381,406,407,417,421,431,435,441,442,444,447,453,491,525,536,557,568,572,574,580,583,595,600,615,618,620,638,640,641,661,663,664,667,679,680,681,682,689,690,691,697,698,699,700,701,702,709,710,711,712,713,841,846,861,862,867 +0411_00023 10,11,12,13,19,20,21,144,148,150,151,157,158,179,180,182,186,256,257,258,284,285,287,333,334,336,342,345,347,348,353,356,357,367,368,371,372,375,381,382,383,385,386,406,410,417,421,431,433,435,441,442,444,447,453,471,477,491,494,499,517,521,525,536,542,543,549,553,554,557,564,565,566,571,574,575,576,579,580,582,583,585,589,590,595,596,598,600,604,605,607,609,611,615,619,620,621,623,624,626,627,633,635,638,640,641,642,643,652,654,656,661,662,665,667,669,672,678,679,680,681,682,685,687,689,690,691,693,694,695,697,698,699,700,701,702,705,706,707,709,710,711,713,715,735,741,757,778,798,804,820,861 +0411_00024 10,11,12,13,15,16,17,19,20,21,144,146,147,151,153,154,158,160,161,179,180,181,182,183,184,185,186,193,200,256,257,258,284,285,286,287,300,309,333,334,336,339,341,342,345,346,352,353,356,357,358,359,366,371,372,373,374,375,377,378,381,385,386,387,388,391,392,393,394,397,400,401,404,406,407,417,419,421,431,432,435,436,438,440,442,443,444,446,447,448,450,452,454,463,465,471,473,483,491,492,496,503,507,517,521,522,524,525,528,529,531,536,537,538,539,540,541,546,547,550,553,556,557,560,564,565,567,570,571,577,578,579,580,581,583,585,586,593,594,596,600,601,603,604,606,608,609,612,613,614,615,616,618,619,629,634,635,638,641,644,646,647,657,658,660,661,662,665,666,669,678,679,680,681,684,689,692,697,698,703,709,710,711,713,738,756,759,780,798,801,819,822 +0411_00025 10,11,12,13,14,15,16,17,19,20,21,144,146,147,151,153,154,158,160,161,179,180,181,182,183,186,187,188,189,193,200,207,256,257,258,260,284,285,286,287,300,309,333,334,336,339,341,342,345,346,352,353,356,357,358,359,366,371,372,373,374,375,377,378,381,385,386,387,388,391,392,393,394,397,400,401,404,406,407,417,419,421,431,432,435,436,438,440,442,443,444,446,447,448,450,452,454,463,465,471,473,483,491,492,496,503,507,517,521,522,524,525,528,529,531,536,537,538,539,540,541,546,547,550,553,556,557,560,564,565,567,570,571,577,578,579,580,581,583,585,586,593,594,596,600,601,603,604,606,608,609,612,613,614,615,616,618,619,629,634,635,638,641,644,646,647,657,658,660,661,662,665,666,669,678,679,680,681,684,685,689,692,693,696,697,698,703,705,708,709,710,711,713,738,756,759,777,780,798,801,819,822 +0411_00026 10,11,12,13,14,15,16,17,19,20,21,144,146,147,151,153,154,158,160,161,179,180,181,182,183,184,185,186,193,200,256,257,258,284,285,286,287,300,309,333,334,336,339,341,342,345,346,352,353,356,357,358,359,366,371,372,373,374,375,377,378,381,385,386,387,388,391,392,393,394,397,400,401,404,406,407,417,419,421,431,432,435,436,438,440,442,443,444,446,447,448,450,452,454,463,465,471,473,483,491,492,496,503,507,517,521,522,524,525,528,529,531,536,537,538,539,540,541,546,547,550,553,556,557,560,564,565,567,570,571,577,578,579,580,581,583,585,586,593,594,596,600,601,603,604,606,608,609,612,613,614,615,616,618,619,629,634,635,638,641,644,646,647,657,658,660,661,662,665,666,669,678,679,680,681,684,685,689,692,697,698,703,709,710,711,713,738,756,759,780,798,801,819,822 +0411_00027 10,11,12,13,19,20,21,22,116,119,144,145,179,182,183,186,284,285,287,309,333,334,335,336,338,340,342,345,347,353,367,375,381,406,407,417,421,431,435,441,442,444,447,453,491,525,536,557,568,572,574,580,583,595,600,615,618,620,638,640,641,661,663,664,667,679,680,681,682,689,690,691,697,698,699,700,701,702,709,710,711,712,713,841,846,861,862,867 +0411_00028 10,11,12,19,20,21,179,183,185,186,284,285,287,309,333,334,336,340,342,345,347,353,367,375,381,406,407,417,421,431,433,441,442,444,447,453,477,491,499,525,536,554,557,565,574,580,582,583,589,618,620,638,641,642,643,661,665,668,672,673,679,680,681,685,689,690,693,694,697,698,699,705,706,709,710,711 +0411_00029 10,11,12,13,14,15,16,17,19,20,21,144,146,147,151,153,154,158,160,161,179,180,181,182,183,184,185,186,187,193,200,207,256,257,258,260,284,285,286,287,300,309,333,334,336,339,341,342,345,346,352,353,356,357,358,359,366,371,372,373,374,375,377,378,381,385,386,387,388,391,392,393,394,397,400,401,404,406,407,417,419,421,431,432,435,436,438,440,442,443,444,446,447,448,450,452,454,463,465,471,473,483,491,492,496,503,507,517,521,522,524,525,528,529,531,536,537,538,539,540,541,546,547,550,553,556,557,560,564,565,567,570,571,577,578,579,580,581,583,585,586,593,594,596,600,601,603,604,606,608,609,612,613,614,615,616,618,619,629,634,635,638,641,644,646,647,657,658,660,661,662,665,666,669,678,679,680,681,684,685,689,692,693,697,698,703,705,709,710,711,713,738,756,759,780,798,801,819,822 +0411_00030 10,11,12,13,14,15,16,17,19,20,21,144,146,147,151,153,154,158,160,161,179,180,181,182,183,184,185,186,187,193,200,207,256,257,258,260,284,285,286,287,300,309,333,334,336,339,341,342,345,346,352,353,356,357,358,359,366,371,372,373,374,375,377,378,381,385,386,387,388,391,392,393,394,397,400,401,404,406,407,417,419,421,431,432,435,436,438,440,442,443,444,446,447,448,450,452,454,463,465,471,473,483,491,492,496,503,507,517,521,522,524,525,528,529,531,536,537,538,539,540,541,546,547,550,553,556,557,560,564,565,567,570,571,577,578,579,580,581,583,585,586,593,594,596,600,601,603,604,606,608,609,612,613,614,615,616,618,619,629,634,635,638,641,644,646,647,657,658,660,661,662,665,666,669,678,679,680,681,684,685,689,692,693,697,698,703,705,709,710,711,713,738,756,759,780,798,801,819,822 +0411_00031 10,11,12,13,15,16,17,19,20,144,146,147,149,150,151,153,154,158,179,180,181,182,186,256,257,258,284,285,286,287,300,333,334,335,339,341,345,346,352,353,356,357,358,359,366,371,372,373,374,375,376,377,378,380,385,388,390,391,392,393,394,397,400,401,404,417,419,421,431,432,435,436,438,440,442,443,444,446,447,448,450,451,452,454,465,471,473,483,485,486,488,489,491,492,496,500,503,505,507,517,520,521,522,524,525,528,529,536,537,539,540,541,546,547,548,550,553,554,556,557,561,565,570,571,573,579,580,583,585,586,593,596,597,600,601,603,604,608,609,612,614,619,629,634,635,637,641,644,646,647,648,655,657,658,661,665,666,669,672,673,675,678,679,680,684,685,689,693,696,697,698,705,709,710,711,712,713,759,822 +0411_00032 10,11,12,13,15,16,17,19,20,21,179,180,256,284,285,286,287,300,333,334,336,339,341,345,346,352,353,356,357,366,371,372,375,385,391,392,393,394,417,421,431,435,438,440,442,444,447,450,452,465,471,491,503,517,521,525,529,536,537,541,553,554,557,565,570,571,579,580,583,585,593,596,600,603,604,609,612,614,619,635,641,644,646,647,657,661,665,669,672,673,678,679,680,684,685,689,709,710,711 +0411_00033 10,11,12,13,19,20,21,144,150,179,180,256,284,285,287,309,333,334,342,345,347,353,356,357,367,375,381,382,383,385,406,407,417,421,431,435,441,442,444,447,453,471,477,491,494,499,521,525,536,542,549,553,554,557,565,566,571,574,575,576,579,580,582,583,585,590,591,595,596,598,600,604,605,607,609,615,618,619,620,624,626,627,635,638,640,641,642,643,652,654,656,661,665,667,668,669,672,678,679,680,681,682,685,687,689,690,691,693,694,697,698,699,700,701,702,705,706,709,710,711,713,714,715,735,736,741,756,757,777,778,798,799,804,819,820 +0411_00034 10,11,12,13,15,19,20,21,179,180,185,186,187,193,256,258,284,285,286,287,300,309,333,334,339,340,341,342,345,346,347,352,353,356,357,366,367,371,372,375,381,382,383,385,391,393,394,406,407,417,421,431,435,440,441,442,444,447,452,453,465,471,491,494,499,517,521,525,529,536,537,541,542,549,550,553,554,557,565,567,571,574,575,576,579,580,582,583,585,591,593,595,596,598,600,603,604,605,607,608,609,614,615,618,619,620,624,626,629,634,635,638,639,640,641,642,643,644,646,647,652,656,657,660,661,665,667,668,669,672,673,678,679,680,681,684,685,689,690,691,692,693,694,695,696,697,698,699,700,701,702,703,705,706,709,710,711,713,714,735,736,756,757,777,798,799,819,820 +0411_00035 10,11,12,13,19,20,21,22,116,119,144,145,179,182,183,186,284,285,287,309,333,334,335,336,338,340,342,345,347,353,367,375,381,406,407,417,421,431,435,441,442,444,447,453,491,525,536,557,568,572,574,580,583,595,600,615,618,620,638,640,641,661,663,664,667,679,680,681,682,689,690,691,697,698,699,700,701,702,709,710,711,712,713,841,846,861,862,867 +0411_00036 10,11,12,13,14,15,19,20,21,22,284,285,286,287,300,309,333,334,336,339,340,341,342,345,346,347,352,353,366,367,375,381,394,406,407,421,441,444,453,529,536,567,568,572,580,583,593,615,618,638,640,644,663,680,681,682,683,684,685,687,688,689,690,691,694,695,697,698,699,701,702,709,710,711 +0411_00037 10,11,12,13,19,20,21,179,180,256,284,285,287,309,333,334,340,342,345,347,353,356,357,367,371,372,375,381,382,383,385,406,407,417,421,431,435,441,442,444,447,453,471,491,494,499,517,521,525,536,542,543,549,553,554,557,565,571,572,574,575,576,579,580,582,583,585,591,595,596,598,600,604,605,607,609,615,618,619,620,624,626,635,638,640,641,642,643,652,654,656,661,665,667,668,669,672,678,679,680,681,685,689,690,691,693,694,697,699,700,701,702,705,706,709,710,711,713,715,736,741,756,757,778,799,804,819,820 +0411_00038 10,11,12,13,19,20,21,179,180,256,284,285,287,309,333,334,340,342,345,347,353,356,357,367,371,372,375,381,382,383,385,406,407,417,421,431,435,441,442,444,447,453,471,491,494,499,521,525,536,542,543,549,553,554,557,565,571,572,574,575,576,579,580,582,583,585,591,595,596,598,600,604,605,607,609,615,618,619,620,624,626,635,638,640,641,642,643,652,654,656,661,665,667,668,669,672,678,679,680,681,685,689,690,691,693,694,697,698,699,700,701,702,705,706,709,710,711,713,715,736,741,756,757,778,799,804,819,820 +0411_00039 10,11,12,19,20,21,179,180,182,186,187,193,256,257,258,260,284,285,287,309,333,334,342,345,353,356,357,371,372,375,381,382,383,385,386,406,407,410,417,421,431,433,435,441,442,444,447,453,471,477,491,494,499,521,525,536,542,543,549,553,554,557,565,566,571,574,575,576,579,580,582,583,585,590,591,595,596,598,600,604,605,607,609,615,618,619,620,621,623,624,626,627,633,635,638,640,641,642,643,652,654,656,661,665,667,668,669,672,678,679,680,681,685,689,690,691,693,694,695,697,698,699,700,701,702,705,706,707,709,710,711,713,715,736,741,756,757,778,799,804,819,820 +0411_00040 10,11,12,13,14,15,19,20,21,22,284,285,286,287,300,309,333,334,336,339,340,341,342,345,346,347,352,353,366,367,375,381,394,406,407,421,441,444,453,529,536,567,568,572,580,583,593,615,618,638,644,663,680,681,682,684,685,687,688,689,690,691,694,695,697,698,699,701,702,709,710,711 +0411_00041 10,11,12,13,19,20,21,179,180,256,284,285,287,309,333,334,340,342,345,347,353,356,357,367,371,372,375,381,382,383,385,406,407,417,421,431,435,441,442,444,447,453,471,491,494,499,517,521,525,536,542,543,549,553,554,557,565,571,572,574,575,576,579,580,582,583,585,591,595,596,598,600,604,605,607,609,615,618,619,620,624,626,635,638,640,641,642,643,652,654,656,661,665,667,668,669,672,678,679,680,681,685,689,690,691,693,694,697,699,700,701,702,705,706,709,710,711,713,715,736,741,756,757,778,799,804,819,820 +0411_00042 10,11,12,13,19,20,21,179,180,256,284,285,287,309,333,334,340,342,345,347,353,356,357,367,371,372,375,381,382,383,385,406,407,417,421,431,433,435,441,442,444,447,453,471,491,494,499,521,525,536,542,543,549,553,554,557,565,571,574,575,576,579,580,582,583,585,591,595,596,598,600,604,605,607,609,615,618,619,620,624,626,635,638,640,641,642,643,652,654,656,661,665,667,668,669,672,678,679,680,681,685,689,690,691,693,694,697,698,699,700,701,702,705,706,709,710,711,713,715,736,741,756,757,778,799,804,819,820 +0411_00043 10,11,12,13,19,20,21,179,180,256,284,285,287,309,333,334,340,342,345,347,353,356,357,367,371,372,375,381,382,383,385,406,407,417,421,431,433,435,441,442,444,447,453,471,491,494,499,517,521,525,536,542,543,549,553,554,557,565,571,574,575,576,579,580,582,583,585,591,595,596,598,600,604,605,607,609,615,618,619,620,624,626,635,638,640,641,642,643,652,654,656,661,665,667,668,669,672,678,679,680,681,685,689,690,691,693,694,697,699,700,701,702,705,706,709,710,711,713,715,736,741,756,757,778,799,804,819,820 +0411_00044 10,11,12,13,14,15,19,20,21,22,284,285,286,287,300,309,333,334,336,339,340,341,342,345,346,347,352,353,366,367,375,381,394,406,407,421,441,444,453,529,536,567,568,572,580,583,593,615,618,638,640,644,663,680,681,682,683,684,685,687,688,689,690,691,694,695,697,698,699,701,709,710,711 +0411_00045 10,11,12,13,19,20,21,144,147,179,182,256,257,284,285,287,309,333,334,338,340,342,345,347,353,356,357,367,371,372,375,381,382,383,385,406,407,410,417,421,431,433,435,441,442,444,447,453,471,477,491,494,499,517,521,525,536,542,543,549,553,554,557,565,566,568,571,572,574,575,576,579,580,582,583,585,590,595,596,598,600,604,605,607,609,615,618,619,620,621,623,624,626,627,633,635,638,640,641,642,643,652,654,656,661,663,664,665,667,669,672,673,678,679,680,681,685,690,693,694,695,706,707,709,710,711 +0411_00046 10,11,12,13,15,16,19,20,21,144,146,147,151,153,154,179,180,181,182,184,185,186,193,228,233,234,256,257,258,284,285,286,287,309,310,333,334,338,339,340,341,342,345,346,347,352,353,356,357,358,359,366,367,371,372,375,377,378,382,383,385,386,387,388,391,392,397,398,404,406,407,417,419,421,431,432,435,438,440,442,443,444,447,450,452,454,463,465,471,473,477,483,491,496,499,503,507,517,521,522,524,525,531,536,537,538,539,540,541,542,543,546,547,549,550,553,556,557,565,566,567,568,570,571,572,574,575,577,578,579,580,582,583,585,586,590,593,595,596,600,601,603,604,605,607,608,609,612,614,618,619,620,627,629,634,635,638,639,641,642,643,646,647,652,653,656,657,658,660,661,664,665,666,667,668,669,678,679,680,681,683,684,685,689,690,692,693,696,697,698,699,700,703,704,705,708,709,710,711,713,715,743,759,778,806,822 +0411_00047 10,11,12,13,19,20,21,144,150,151,157,179,180,182,186,187,193,256,257,258,260,284,285,287,309,333,334,336,342,345,347,348,353,356,357,367,368,371,372,375,381,382,383,385,386,406,407,410,417,421,431,433,435,442,444,447,471,477,491,494,499,517,521,525,536,542,543,549,553,554,557,564,565,566,571,574,575,576,579,580,582,583,585,589,590,591,595,596,598,600,604,605,607,609,611,615,618,619,620,621,624,626,627,633,635,638,640,641,642,643,652,654,656,661,662,665,667,668,669,672,673,678,679,680,681,682,685,687,689,690,691,693,694,697,698,699,700,701,702,705,706,709,710,711,713,715,735,741,757,778,798,804,820 +0411_00048 10,11,12,13,15,19,20,21,144,149,150,151,157,179,180,186,187,193,194,256,284,285,286,287,300,309,333,334,335,336,338,340,342,345,346,347,352,353,356,357,366,367,371,372,375,382,383,385,391,393,394,406,407,417,421,431,435,440,442,444,447,452,465,471,477,491,494,499,521,525,529,536,541,542,543,549,550,553,554,557,565,566,571,572,574,575,576,579,580,583,585,590,591,593,595,596,598,604,605,607,608,609,614,615,618,619,620,621,624,627,629,633,634,635,638,639,640,641,642,646,647,652,654,656,657,661,665,667,668,669,672,673,678,679,680,681,682,683,684,685,686,687,689,690,691,692,693,697,698,699,700,701,702,703,705,709,710,711,712,713,714,715,735,736,741,756,757,777,778,798,799,804,819,820 +0411_00049 10,11,12,13,19,20,21,116,119,123,126,179,180,284,285,287,309,333,334,336,338,340,342,345,347,353,367,375,381,406,407,417,421,431,435,441,442,444,447,453,491,517,525,554,557,565,568,574,583,595,600,615,620,638,640,641,642,661,663,665,667,668,672,673,679,680,681,682,689,690,691,697,698,699,700,701,702,709,710,711,713,778,783,799,804,819,820,825 +0411_00050 10,11,12,13,15,19,20,21,144,146,147,148,151,179,180,185,186,187,193,194,200,256,257,258,284,285,286,287,300,309,333,334,335,336,338,340,341,342,345,347,352,353,356,357,358,359,367,371,372,375,377,378,385,386,387,388,391,393,394,397,400,401,404,406,407,417,419,421,431,432,433,435,438,442,443,444,447,450,454,463,465,471,473,483,491,496,503,507,517,521,524,525,528,531,536,538,539,540,546,547,550,553,554,556,557,565,568,571,574,577,578,579,580,582,583,585,586,593,595,596,600,601,604,606,608,609,614,615,618,619,620,629,634,635,638,640,641,642,643,644,657,658,661,663,664,665,666,667,668,669,672,678,679,680,681,683,684,689,690,691,697,698,699,700,701,702,709,710,711,712,713,759,777,778,798,799,804,819,820,822,840,843,861,864 diff --git a/processed_data/0411/0411_gradient.tsv b/processed_data/0411/0411_gradient.tsv new file mode 100644 index 000000000..bb047d991 --- /dev/null +++ b/processed_data/0411/0411_gradient.tsv @@ -0,0 +1,5 @@ +t [min] flow rate [ml/min] A [%] B [%] +0 0.3 100 0 +1 0.3 100 0 +8 0.3 0 100 +10 0.3 0 100 diff --git a/processed_data/0411/0411_info.tsv b/processed_data/0411/0411_info.tsv new file mode 100644 index 000000000..5bdd0711a --- /dev/null +++ b/processed_data/0411/0411_info.tsv @@ -0,0 +1,2 @@ +id url source comment authors name missing information mail +0411 10.1016/j.foodchem.2018.11.056 Submitted by Fangyuan Sun Wei Jia, Lin Shi, Feng Zhang, Cheng Fan, James Chang, Xiaogang Chu ROASMI_18 diff --git a/processed_data/0411/0411_metadata.tsv b/processed_data/0411/0411_metadata.tsv new file mode 100644 index 000000000..c3fcdea69 --- /dev/null +++ b/processed_data/0411/0411_metadata.tsv @@ -0,0 +1,2 @@ +id column.name column.usp.code column.length column.id column.particle.size column.temperature column.flowrate column.t0 eluent.A.h2o eluent.A.meoh eluent.A.acn eluent.A.iproh eluent.A.acetone eluent.A.hex eluent.A.chcl3 eluent.A.ch2cl2 eluent.A.hept eluent.A.formic eluent.A.formic.unit eluent.A.acetic eluent.A.acetic.unit eluent.A.trifluoroacetic eluent.A.trifluoroacetic.unit eluent.A.phosphor eluent.A.phosphor.unit eluent.A.nh4ac eluent.A.nh4ac.unit eluent.A.nh4form eluent.A.nh4form.unit eluent.A.nh4carb eluent.A.nh4carb.unit eluent.A.nh4bicarb eluent.A.nh4bicarb.unit eluent.A.nh4f eluent.A.nh4f.unit eluent.A.nh4oh eluent.A.nh4oh.unit eluent.A.trieth eluent.A.trieth.unit eluent.A.triprop eluent.A.triprop.unit eluent.A.tribut eluent.A.tribut.unit eluent.A.nndimethylhex eluent.A.nndimethylhex.unit eluent.A.medronic eluent.A.medronic.unit eluent.A.pH eluent.B.h2o eluent.B.meoh eluent.B.acn eluent.B.iproh eluent.B.acetone eluent.B.hex eluent.B.chcl3 eluent.B.ch2cl2 eluent.B.hept eluent.B.formic eluent.B.formic.unit eluent.B.acetic eluent.B.acetic.unit eluent.B.trifluoroacetic eluent.B.trifluoroacetic.unit eluent.B.phosphor eluent.B.phosphor.unit eluent.B.nh4ac eluent.B.nh4ac.unit eluent.B.nh4form eluent.B.nh4form.unit eluent.B.nh4carb eluent.B.nh4carb.unit eluent.B.nh4bicarb eluent.B.nh4bicarb.unit eluent.B.nh4f eluent.B.nh4f.unit eluent.B.nh4oh eluent.B.nh4oh.unit eluent.B.trieth eluent.B.trieth.unit eluent.B.triprop eluent.B.triprop.unit eluent.B.tribut eluent.B.tribut.unit eluent.B.nndimethylhex eluent.B.nndimethylhex.unit eluent.B.medronic eluent.B.medronic.unit eluent.B.pH eluent.C.h2o eluent.C.meoh eluent.C.acn eluent.C.iproh eluent.C.acetone eluent.C.hex eluent.C.chcl3 eluent.C.ch2cl2 eluent.C.hept eluent.C.formic eluent.C.formic.unit eluent.C.acetic eluent.C.acetic.unit eluent.C.trifluoroacetic eluent.C.trifluoroacetic.unit eluent.C.phosphor eluent.C.phosphor.unit eluent.C.nh4ac eluent.C.nh4ac.unit eluent.C.nh4form eluent.C.nh4form.unit eluent.C.nh4carb eluent.C.nh4carb.unit eluent.C.nh4bicarb eluent.C.nh4bicarb.unit eluent.C.nh4f eluent.C.nh4f.unit eluent.C.nh4oh eluent.C.nh4oh.unit eluent.C.trieth eluent.C.trieth.unit eluent.C.triprop eluent.C.triprop.unit eluent.C.tribut eluent.C.tribut.unit eluent.C.nndimethylhex eluent.C.nndimethylhex.unit eluent.C.medronic eluent.C.medronic.unit eluent.C.pH eluent.D.h2o eluent.D.meoh eluent.D.acn eluent.D.iproh eluent.D.acetone eluent.D.hex eluent.D.chcl3 eluent.D.ch2cl2 eluent.D.hept eluent.D.formic eluent.D.formic.unit eluent.D.acetic eluent.D.acetic.unit eluent.D.trifluoroacetic eluent.D.trifluoroacetic.unit eluent.D.phosphor eluent.D.phosphor.unit eluent.D.nh4ac eluent.D.nh4ac.unit eluent.D.nh4form eluent.D.nh4form.unit eluent.D.nh4carb eluent.D.nh4carb.unit eluent.D.nh4bicarb eluent.D.nh4bicarb.unit eluent.D.nh4f eluent.D.nh4f.unit eluent.D.nh4oh eluent.D.nh4oh.unit eluent.D.trieth eluent.D.trieth.unit eluent.D.triprop eluent.D.triprop.unit eluent.D.tribut eluent.D.tribut.unit eluent.D.nndimethylhex eluent.D.nndimethylhex.unit eluent.D.medronic eluent.D.medronic.unit eluent.D.pH gradient.start.A gradient.start.B gradient.start.C gradient.start.D gradient.end.A gradient.end.B gradient.end.C gradient.end.D +0411 Thermo Scientific Hypersil GOLD aQ L1 100 2.1 1.9 30 0.3 0.735 100 0 0 0 0 0 0 0 0 0.1 % 0 0 0 0 0 mM 0 0 0 0 0 0 0 0 0 0 100 0 0 0 0 0 0 0 0.1 % 0 0 0 0 4 mM 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 100 0 0 0 0 100 0 0 diff --git a/processed_data/0411/0411_report_canonical.pdf b/processed_data/0411/0411_report_canonical.pdf new file mode 100644 index 000000000..9160d211d Binary files /dev/null and b/processed_data/0411/0411_report_canonical.pdf differ diff --git a/processed_data/0411/0411_report_isomeric.pdf b/processed_data/0411/0411_report_isomeric.pdf new file mode 100644 index 000000000..94eb4f467 Binary files /dev/null and b/processed_data/0411/0411_report_isomeric.pdf differ diff --git a/processed_data/0411/0411_rtdata_canonical_success.tsv b/processed_data/0411/0411_rtdata_canonical_success.tsv new file mode 100644 index 000000000..cda63e722 --- /dev/null +++ b/processed_data/0411/0411_rtdata_canonical_success.tsv @@ -0,0 +1,51 @@ +id name formula rt smiles.std inchi.std inchikey.std classyfire.kingdom classyfire.superclass classyfire.class classyfire.subclass classyfire.level5 classyfire.level6 comment +0411_00001 C7H6O4 2.12 C1C=C2C(=CC(=O)O2)C(O1)O InChI=1S/C7H6O4/c8-6-3-4-5(11-6)1-2-10-7(4)9/h1,3,7,9H,2H2 ZRWPUFFVAOMMNM-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Pyrans (CHEMONTID:0000086) NA (NA) NA (NA) NA (NA) +0411_00002 C6H6O4 2.6 C1=C(OC=C(C1=O)O)CO InChI=1S/C6H6O4/c7-2-4-1-5(8)6(9)3-10-4/h1,3,7,9H,2H2 BEJNERDRQOWKJM-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Pyrans (CHEMONTID:0000086) Pyranones and derivatives (CHEMONTID:0000481) NA (NA) NA (NA) +0411_00003 C15H20O7 3.7 CC1=CC2C(C(C1=O)O)(C3(C(C(C(C34CO4)O2)O)O)C)CO InChI=1S/C15H20O7/c1-6-3-7-14(4-16,11(20)8(6)17)13(2)10(19)9(18)12(22-7)15(13)5-21-15/h3,7,9-12,16,18-20H,4-5H2,1-2H3 UKOTXHQERFPCBU-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Prenol lipids (CHEMONTID:0000259) Sesquiterpenoids (CHEMONTID:0001550) Trichothecenes (CHEMONTID:0001789) NA (NA) +0411_00004 C15H22O6 3.76 CC1=CC2C(CC1O)(C3(C(C(C(C34CO4)O2)O)O)C)CO InChI=1S/C15H22O6/c1-7-3-9-14(5-16,4-8(7)17)13(2)11(19)10(18)12(21-9)15(13)6-20-15/h3,8-12,16-19H,4-6H2,1-2H3 ZAXZBJSXSOISTF-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Prenol lipids (CHEMONTID:0000259) Sesquiterpenoids (CHEMONTID:0001550) Trichothecenes (CHEMONTID:0001789) NA (NA) +0411_00005 C15H20O6 4.26 CC1=CC2C(C(C1=O)O)(C3(CC(C(C34CO4)O2)O)C)CO InChI=1S/C15H20O6/c1-7-3-9-14(5-16,11(19)10(7)18)13(2)4-8(17)12(21-9)15(13)6-20-15/h3,8-9,11-12,16-17,19H,4-6H2,1-2H3 LINOMUASTDIRTM-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Prenol lipids (CHEMONTID:0000259) Sesquiterpenoids (CHEMONTID:0001550) Trichothecenes (CHEMONTID:0001789) NA (NA) +0411_00006 C21H30O11 4.29 CC1=CC2C(C(C1=O)O)(C3(CC(C(C34CO4)O2)OC5C(C(C(C(O5)CO)O)O)O)C)CO InChI=1S/C21H30O11/c1-8-3-11-20(6-23,16(28)12(8)24)19(2)4-9(17(32-11)21(19)7-29-21)30-18-15(27)14(26)13(25)10(5-22)31-18/h3,9-11,13-18,22-23,25-28H,4-7H2,1-2H3 PUMXWMGECQIOGB-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Prenol lipids (CHEMONTID:0000259) Sesquiterpenoids (CHEMONTID:0001550) Trichothecenes (CHEMONTID:0001789) NA (NA) +0411_00007 C17H22O8 4.69 CC1=CC2C(C(C1=O)O)(C3(C(C(C(C34CO4)O2)O)OC(=O)C)C)CO InChI=1S/C17H22O8/c1-7-4-9-16(5-18,12(22)10(7)20)15(3)13(24-8(2)19)11(21)14(25-9)17(15)6-23-17/h4,9,11-14,18,21-22H,5-6H2,1-3H3 XGCUCFKWVIWWNW-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Prenol lipids (CHEMONTID:0000259) Sesquiterpenoids (CHEMONTID:0001550) Trichothecenes (CHEMONTID:0001789) NA (NA) +0411_00008 C15H20O5 4.77 CC1=CC2C(C(C1=O)O)(C3(CC(C(C3=C)O2)O)C)CO InChI=1S/C15H20O5/c1-7-4-10-15(6-16,13(19)11(7)18)14(3)5-9(17)12(20-10)8(14)2/h4,9-10,12-13,16-17,19H,2,5-6H2,1,3H3 ZACLXWTWERGCLX-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Oxepanes (CHEMONTID:0001729) NA (NA) NA (NA) NA (NA) +0411_00009 C19H26O8 4.9 CC1=CC2C(CC1O)(C3(C(C(C(C34CO4)O2)O)OC(=O)C)C)COC(=O)C InChI=1S/C19H26O8/c1-9-5-13-18(6-12(9)22,7-24-10(2)20)17(4)15(26-11(3)21)14(23)16(27-13)19(17)8-25-19/h5,12-16,22-23H,6-8H2,1-4H3 TVZHDVCTOCZDNE-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Prenol lipids (CHEMONTID:0000259) Sesquiterpenoids (CHEMONTID:0001550) Trichothecenes (CHEMONTID:0001789) NA (NA) +0411_00010 C17H22O7 5.25 CC1=CC2C(C(C1=O)O)(C3(CC(C(C34CO4)O2)O)C)COC(=O)C InChI=1S/C17H22O7/c1-8-4-11-16(6-22-9(2)18,13(21)12(8)20)15(3)5-10(19)14(24-11)17(15)7-23-17/h4,10-11,13-14,19,21H,5-7H2,1-3H3 IDGRYIRJIFKTAN-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Prenol lipids (CHEMONTID:0000259) Sesquiterpenoids (CHEMONTID:0001550) Trichothecenes (CHEMONTID:0001789) NA (NA) +0411_00011 C16H18N2 5.35 CC1=CC2C(CC3=CNC4=CC=CC2=C34)N(C1)C InChI=1S/C16H18N2/c1-10-6-13-12-4-3-5-14-16(12)11(8-17-14)7-15(13)18(2)9-10/h3-6,8,13,15,17H,7,9H2,1-2H3 XJOOMMHNYOJWCZ-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Alkaloids and derivatives (CHEMONTID:0000279) Ergoline and derivatives (CHEMONTID:0002679) Clavines and derivatives (CHEMONTID:0002747) NA (NA) NA (NA) +0411_00012 C13H14N2O4S2 5.48 CN1C(=O)C23CC4=CC=CC(C4N2C(=O)C1(SS3)CO)O InChI=1S/C13H14N2O4S2/c1-14-10(18)12-5-7-3-2-4-8(17)9(7)15(12)11(19)13(14,6-16)21-20-12/h2-4,8-9,16-17H,5-6H2,1H3 FIVPIPIDMRVLAY-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Diazinanes (CHEMONTID:0002389) Piperazines (CHEMONTID:0000189) Dioxopiperazines (CHEMONTID:0001731) 2,5-dioxopiperazines (CHEMONTID:0003684) +0411_00013 C17H22O7 5.49 CC1=CC2C(C(C1=O)O)(C3(CC(C(C34CO4)O2)OC(=O)C)C)CO InChI=1S/C17H22O7/c1-8-4-11-16(6-18,13(21)12(8)20)15(3)5-10(23-9(2)19)14(24-11)17(15)7-22-17/h4,10-11,13-14,18,21H,5-7H2,1-3H3 ADFIQZBYNGPCGY-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Prenol lipids (CHEMONTID:0000259) Sesquiterpenoids (CHEMONTID:0001550) Trichothecenes (CHEMONTID:0001789) NA (NA) +0411_00014 C17H12O7 5.77 COC1=C2C3=C(C(=O)CC3)C(=O)OC2=C4C(=C1)OC5C4(C=CO5)O InChI=1S/C17H12O7/c1-21-9-6-10-13(17(20)4-5-22-16(17)23-10)14-12(9)7-2-3-8(18)11(7)15(19)24-14/h4-6,16,20H,2-3H2,1H3 MJBWDEQAUQTVKK-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Coumarins and derivatives (CHEMONTID:0000145) Furanocoumarins (CHEMONTID:0000358) Angular furanocoumarins (CHEMONTID:0002568) Aflatoxins (CHEMONTID:0000149) +0411_00015 C17H14O7 5.8 COC1=C2C3=C(C(=O)OCC3)C(=O)OC2=C4C5CCOC5OC4=C1 InChI=1S/C17H14O7/c1-20-9-6-10-12(8-3-5-22-17(8)23-10)14-11(9)7-2-4-21-15(18)13(7)16(19)24-14/h6,8,17H,2-5H2,1H3 WPCVRWVBBXIRMA-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Coumarins and derivatives (CHEMONTID:0000145) Furanocoumarins (CHEMONTID:0000358) Angular furanocoumarins (CHEMONTID:0002568) Aflatoxins (CHEMONTID:0000149) +0411_00016 C17H12O7 5.89 COC1=C2C3=C(C(=O)OCC3)C(=O)OC2=C4C5C=COC5OC4=C1 InChI=1S/C17H12O7/c1-20-9-6-10-12(8-3-5-22-17(8)23-10)14-11(9)7-2-4-21-15(18)13(7)16(19)24-14/h3,5-6,8,17H,2,4H2,1H3 XWIYFDMXXLINPU-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Coumarins and derivatives (CHEMONTID:0000145) Furanocoumarins (CHEMONTID:0000358) Angular furanocoumarins (CHEMONTID:0002568) Aflatoxins (CHEMONTID:0000149) +0411_00017 C17H14O6 6.11 COC1=C2C3=C(C(=O)CC3)C(=O)OC2=C4C5CCOC5OC4=C1 InChI=1S/C17H14O6/c1-20-10-6-11-14(8-4-5-21-17(8)22-11)15-13(10)7-2-3-9(18)12(7)16(19)23-15/h6,8,17H,2-5H2,1H3 WWSYXEZEXMQWHT-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Coumarins and derivatives (CHEMONTID:0000145) Furanocoumarins (CHEMONTID:0000358) Angular furanocoumarins (CHEMONTID:0002568) Aflatoxins (CHEMONTID:0000149) +0411_00018 C30H37N5O5 6.11 CC(C)CC1C(=O)N2CCCC2C3(N1C(=O)C(O3)(C)NC(=O)C4CN(C5CC6=CNC7=CC=CC(=C67)C5=C4)C)O InChI=1S/C30H37N5O5/c1-16(2)11-23-27(37)34-10-6-9-24(34)30(39)35(23)28(38)29(3,40-30)32-26(36)18-12-20-19-7-5-8-21-25(19)17(14-31-21)13-22(20)33(4)15-18/h5,7-8,12,14,16,18,22-24,31,39H,6,9-11,13,15H2,1-4H3,(H,32,36) NESVMZOPWPCFAU-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Alkaloids and derivatives (CHEMONTID:0000279) Ergoline and derivatives (CHEMONTID:0002679) Lysergic acids and derivatives (CHEMONTID:0002680) Ergopeptines (CHEMONTID:0002030) NA (NA) +0411_00019 C23H23N5O4 6.11 CC(C)(C=C)C12C=C(C(=O)N3C1(NC(=O)C3=CC4=CN=CN4)N(C5=CC=CC=C25)OC)O InChI=1S/C23H23N5O4/c1-5-21(2,3)22-11-18(29)20(31)27-17(10-14-12-24-13-25-14)19(30)26-23(22,27)28(32-4)16-9-7-6-8-15(16)22/h5-13,29H,1H2,2-4H3,(H,24,25)(H,26,30) JTJJJLSLKZFEPJ-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Indoles and derivatives (CHEMONTID:0000211) Pyridoindoles (CHEMONTID:0001213) Pyridoindolones (CHEMONTID:0001374) NA (NA) +0411_00020 C23H24O8 6.14 CC(=O)OC1CC2(C(CCC2=O)C3=C1C4(C(OC(=O)C5=COC(=C54)C3=O)COC)C)C InChI=1S/C23H24O8/c1-10(24)30-13-7-22(2)12(5-6-14(22)25)16-18(13)23(3)15(9-28-4)31-21(27)11-8-29-20(17(11)23)19(16)26/h8,12-13,15H,5-7,9H2,1-4H3 QDLHCMPXEPAAMD-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Steroids and steroid derivatives (CHEMONTID:0000258) Oxasteroids and derivatives (CHEMONTID:0002382) NA (NA) NA (NA) +0411_00021 C31H39N5O5 6.15 CC(C)C1C(=O)N2CCCC2C3(N1C(=O)C(O3)(C(C)C)NC(=O)C4CN(C5CC6=CNC7=CC=CC(=C67)C5=C4)C)O InChI=1S/C31H39N5O5/c1-16(2)26-28(38)35-11-7-10-24(35)31(40)36(26)29(39)30(41-31,17(3)4)33-27(37)19-12-21-20-8-6-9-22-25(20)18(14-32-22)13-23(21)34(5)15-19/h6,8-9,12,14,16-17,19,23-24,26,32,40H,7,10-11,13,15H2,1-5H3,(H,33,37) UJYGDMFEEDNVBF-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Alkaloids and derivatives (CHEMONTID:0000279) Ergoline and derivatives (CHEMONTID:0002679) Lysergic acids and derivatives (CHEMONTID:0002680) Ergopeptines (CHEMONTID:0002030) NA (NA) +0411_00022 C20H30O7 6.17 CC1=CC2C(CC1OC(=O)CC(C)C)(C3(C(C(C(C34CO4)O2)O)O)C)CO InChI=1S/C20H30O7/c1-10(2)5-14(22)26-12-7-19(8-21)13(6-11(12)3)27-17-15(23)16(24)18(19,4)20(17)9-25-20/h6,10,12-13,15-17,21,23-24H,5,7-9H2,1-4H3 DDAUKBBLCGQHIP-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Prenol lipids (CHEMONTID:0000259) Sesquiterpenoids (CHEMONTID:0001550) Trichothecenes (CHEMONTID:0001789) NA (NA) +0411_00023 C17H12O6 6.26 COC1=C2C3=C(C(=O)CC3)C(=O)OC2=C4C5C=COC5OC4=C1 InChI=1S/C17H12O6/c1-20-10-6-11-14(8-4-5-21-17(8)22-11)15-13(10)7-2-3-9(18)12(7)16(19)23-15/h4-6,8,17H,2-3H2,1H3 OQIQSTLJSLGHID-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Coumarins and derivatives (CHEMONTID:0000145) Furanocoumarins (CHEMONTID:0000358) Angular furanocoumarins (CHEMONTID:0002568) Aflatoxins (CHEMONTID:0000149) +0411_00024 C31H39N5O5 6.37 CC(C)C1C(=O)N2CCCC2C3(N1C(=O)C(O3)(C(C)C)NC(=O)C4CN(C5CC6=CNC7=CC=CC(=C67)C5=C4)C)O InChI=1S/C31H39N5O5/c1-16(2)26-28(38)35-11-7-10-24(35)31(40)36(26)29(39)30(41-31,17(3)4)33-27(37)19-12-21-20-8-6-9-22-25(20)18(14-32-22)13-23(21)34(5)15-19/h6,8-9,12,14,16-17,19,23-24,26,32,40H,7,10-11,13,15H2,1-5H3,(H,33,37) UJYGDMFEEDNVBF-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Alkaloids and derivatives (CHEMONTID:0000279) Ergoline and derivatives (CHEMONTID:0002679) Lysergic acids and derivatives (CHEMONTID:0002680) Ergopeptines (CHEMONTID:0002030) NA (NA) +0411_00025 C35H41N5O5 6.46 CC(C)C1(C(=O)N2C(C(=O)N3CCCC3C2(O1)O)CC4=CC=CC=C4)NC(=O)C5CC6C(CC7=CNC8=CC=CC6=C78)N(C5)C InChI=1S/C35H41N5O5/c1-20(2)34(37-31(41)23-16-25-24-11-7-12-26-30(24)22(18-36-26)17-27(25)38(3)19-23)33(43)40-28(15-21-9-5-4-6-10-21)32(42)39-14-8-13-29(39)35(40,44)45-34/h4-7,9-12,18,20,23,25,27-29,36,44H,8,13-17,19H2,1-3H3,(H,37,41) DEQITUUQPICUMR-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Alkaloids and derivatives (CHEMONTID:0000279) Ergoline and derivatives (CHEMONTID:0002679) Lysergic acids and derivatives (CHEMONTID:0002680) Ergopeptines (CHEMONTID:0002030) Ergotamines, dihydroergotamines, and derivatives (CHEMONTID:0000371) +0411_00026 C32H41N5O5 6.5 CC(C)CC1C(=O)N2CCCC2C3(N1C(=O)C(O3)(C(C)C)NC(=O)C4CN(C5CC6=CNC7=CC=CC(=C67)C5=C4)C)O InChI=1S/C32H41N5O5/c1-17(2)12-25-29(39)36-11-7-10-26(36)32(41)37(25)30(40)31(42-32,18(3)4)34-28(38)20-13-22-21-8-6-9-23-27(21)19(15-33-23)14-24(22)35(5)16-20/h6,8-9,13,15,17-18,20,24-26,33,41H,7,10-12,14,16H2,1-5H3,(H,34,38) YDOTUXAWKBPQJW-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Alkaloids and derivatives (CHEMONTID:0000279) Ergoline and derivatives (CHEMONTID:0002679) Lysergic acids and derivatives (CHEMONTID:0002680) Ergopeptines (CHEMONTID:0002030) NA (NA) +0411_00027 C22H32O8 6.52 CC1=CC2C(CC1OC(=O)CC(C)C)(C3(C(C(C(C34CO4)O2)O)O)C)COC(=O)C InChI=1S/C22H32O8/c1-11(2)6-16(24)29-14-8-21(9-27-13(4)23)15(7-12(14)3)30-19-17(25)18(26)20(21,5)22(19)10-28-22/h7,11,14-15,17-19,25-26H,6,8-10H2,1-5H3 PNKLMTPXERFKEN-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Prenol lipids (CHEMONTID:0000259) Sesquiterpenoids (CHEMONTID:0001550) Trichothecenes (CHEMONTID:0001789) NA (NA) +0411_00028 C13H14O5 6.53 CC1C(OC=C2C1=C(C(=C(C2=O)C(=O)O)O)C)C InChI=1S/C13H14O5/c1-5-7(3)18-4-8-9(5)6(2)11(14)10(12(8)15)13(16)17/h4-5,7,14H,1-3H3,(H,16,17) CBGDIJWINPWWJW-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Benzopyrans (CHEMONTID:0000123) NA (NA) NA (NA) NA (NA) +0411_00029 C35H39N5O5 6.55 CC(C)C1(C(=O)N2C(C(=O)N3CCCC3C2(O1)O)CC4=CC=CC=C4)NC(=O)C5CN(C6CC7=CNC8=CC=CC(=C78)C6=C5)C InChI=1S/C35H39N5O5/c1-20(2)34(37-31(41)23-16-25-24-11-7-12-26-30(24)22(18-36-26)17-27(25)38(3)19-23)33(43)40-28(15-21-9-5-4-6-10-21)32(42)39-14-8-13-29(39)35(40,44)45-34/h4-7,9-12,16,18,20,23,27-29,36,44H,8,13-15,17,19H2,1-3H3,(H,37,41) HEFIYUQVAZFDEE-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Alkaloids and derivatives (CHEMONTID:0000279) Ergoline and derivatives (CHEMONTID:0002679) Lysergic acids and derivatives (CHEMONTID:0002680) Ergopeptines (CHEMONTID:0002030) Ergotamines, dihydroergotamines, and derivatives (CHEMONTID:0000371) +0411_00030 C35H39N5O5 6.55 CC(C)C1(C(=O)N2C(C(=O)N3CCCC3C2(O1)O)CC4=CC=CC=C4)NC(=O)C5CN(C6CC7=CNC8=CC=CC(=C78)C6=C5)C InChI=1S/C35H39N5O5/c1-20(2)34(37-31(41)23-16-25-24-11-7-12-26-30(24)22(18-36-26)17-27(25)38(3)19-23)33(43)40-28(15-21-9-5-4-6-10-21)32(42)39-14-8-13-29(39)35(40,44)45-34/h4-7,9-12,16,18,20,23,27-29,36,44H,8,13-15,17,19H2,1-3H3,(H,37,41) HEFIYUQVAZFDEE-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Alkaloids and derivatives (CHEMONTID:0000279) Ergoline and derivatives (CHEMONTID:0002679) Lysergic acids and derivatives (CHEMONTID:0002680) Ergopeptines (CHEMONTID:0002030) Ergotamines, dihydroergotamines, and derivatives (CHEMONTID:0000371) +0411_00031 C22H23N5O2 6.61 CC(C)(C=C)C12CC3C(=O)NC(=CC4=CN=CN4)C(=O)N3C1NC5=CC=CC=C25 InChI=1S/C22H23N5O2/c1-4-21(2,3)22-10-17-18(28)25-16(9-13-11-23-12-24-13)19(29)27(17)20(22)26-15-8-6-5-7-14(15)22/h4-9,11-12,17,20,26H,1,10H2,2-3H3,(H,23,24)(H,25,28) SPWSUFUPTSJWNG-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Indoles and derivatives (CHEMONTID:0000211) Pyrroloindoles (CHEMONTID:0001733) NA (NA) NA (NA) +0411_00032 C22H30N4O4 6.66 CC1C(=O)NC(C(=O)N(C(=CC2=CC=CC=C2)C(=O)NCC(=O)N1C)C)CC(C)C InChI=1S/C22H30N4O4/c1-14(2)11-17-22(30)26(5)18(12-16-9-7-6-8-10-16)21(29)23-13-19(27)25(4)15(3)20(28)24-17/h6-10,12,14-15,17H,11,13H2,1-5H3,(H,23,29)(H,24,28) SIIRBDOFKDACOK-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Peptides (CHEMONTID:0000348) Oligopeptides (CHEMONTID:0004831) +0411_00033 C17H20O6 6.77 CC1=C2COC(=O)C2=C(C(=C1OC)CC=C(C)CCC(=O)O)O InChI=1S/C17H20O6/c1-9(5-7-13(18)19)4-6-11-15(20)14-12(8-23-17(14)21)10(2)16(11)22-3/h4,20H,5-8H2,1-3H3,(H,18,19) HPNSFSBZBAHARI-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Isocoumarans (CHEMONTID:0004191) Isobenzofuranones (CHEMONTID:0003409) Phthalides (CHEMONTID:0001873) NA (NA) +0411_00034 C20H19NO6 6.78 CC1CC2=C(C(=C(C=C2)C(=O)NC(CC3=CC=CC=C3)C(=O)O)O)C(=O)O1 InChI=1S/C20H19NO6/c1-11-9-13-7-8-14(17(22)16(13)20(26)27-11)18(23)21-15(19(24)25)10-12-5-3-2-4-6-12/h2-8,11,15,22H,9-10H2,1H3,(H,21,23)(H,24,25) DAEYIVCTQUFNTM-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Ochratoxins and related substances (CHEMONTID:0001787) NA (NA) NA (NA) NA (NA) +0411_00035 C24H34O9 6.78 CC1=CC2C(CC1OC(=O)CC(C)C)(C3(C(C(C(C34CO4)O2)O)OC(=O)C)C)COC(=O)C InChI=1S/C24H34O9/c1-12(2)7-18(27)32-16-9-23(10-29-14(4)25)17(8-13(16)3)33-21-19(28)20(31-15(5)26)22(23,6)24(21)11-30-24/h8,12,16-17,19-21,28H,7,9-11H2,1-6H3 BXFOFFBJRFZBQZ-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Prenol lipids (CHEMONTID:0000259) Sesquiterpenoids (CHEMONTID:0001550) Trichothecenes (CHEMONTID:0001789) NA (NA) +0411_00036 C34H59NO15 6.81 CCCCC(C)C(C(CC(C)CC(CCCCC(CC(C(C)N)O)O)O)OC(=O)CC(CC(=O)O)C(=O)O)OC(=O)CC(CC(=O)O)C(=O)O InChI=1S/C34H59NO15/c1-5-6-9-20(3)32(50-31(44)17-23(34(47)48)15-29(41)42)27(49-30(43)16-22(33(45)46)14-28(39)40)13-19(2)12-24(36)10-7-8-11-25(37)18-26(38)21(4)35/h19-27,32,36-38H,5-18,35H2,1-4H3,(H,39,40)(H,41,42)(H,45,46)(H,47,48) UVBUBMSSQKOIBE-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Fumonisins (CHEMONTID:0001792) NA (NA) NA (NA) +0411_00037 C18H24O5 6.86 CC1CCCC(CCCC=CC2=C(C(=CC(=C2)O)O)C(=O)O1)O InChI=1S/C18H24O5/c1-12-6-5-9-14(19)8-4-2-3-7-13-10-15(20)11-16(21)17(13)18(22)23-12/h3,7,10-12,14,19-21H,2,4-6,8-9H2,1H3 FPQFYIAXQDXNOR-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Macrolides and analogues (CHEMONTID:0000147) NA (NA) NA (NA) NA (NA) +0411_00038 C18H26O5 6.875 CC1CCCC(CCCCCC2=C(C(=CC(=C2)O)O)C(=O)O1)O InChI=1S/C18H26O5/c1-12-6-5-9-14(19)8-4-2-3-7-13-10-15(20)11-16(21)17(13)18(22)23-12/h10-12,14,19-21H,2-9H2,1H3 DWTTZBARDOXEAM-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Macrolides and analogues (CHEMONTID:0000147) NA (NA) NA (NA) NA (NA) +0411_00039 C14H10O5 6.89 CC1=CC(=CC2=C1C3=C(C(=CC(=C3)O)O)C(=O)O2)O InChI=1S/C14H10O5/c1-6-2-7(15)5-11-12(6)9-3-8(16)4-10(17)13(9)14(18)19-11/h2-5,15-17H,1H3 CEBXXEKPIIDJHL-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Coumarins and derivatives (CHEMONTID:0000145) NA (NA) NA (NA) NA (NA) +0411_00040 C34H59NO14 6.99 CCCCC(C)C(C(CC(C)CC(CCCCCCC(C(C)N)O)O)OC(=O)CC(CC(=O)O)C(=O)O)OC(=O)CC(CC(=O)O)C(=O)O InChI=1S/C34H59NO14/c1-5-6-11-21(3)32(49-31(43)19-24(34(46)47)17-29(40)41)27(48-30(42)18-23(33(44)45)16-28(38)39)15-20(2)14-25(36)12-9-7-8-10-13-26(37)22(4)35/h20-27,32,36-37H,5-19,35H2,1-4H3,(H,38,39)(H,40,41)(H,44,45)(H,46,47) CPCRJSQNWHCGOP-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Fumonisins (CHEMONTID:0001792) NA (NA) NA (NA) +0411_00041 C18H24O5 7.09 CC1CCCC(CCCC=CC2=C(C(=CC(=C2)O)O)C(=O)O1)O InChI=1S/C18H24O5/c1-12-6-5-9-14(19)8-4-2-3-7-13-10-15(20)11-16(21)17(13)18(22)23-12/h3,7,10-12,14,19-21H,2,4-6,8-9H2,1H3 FPQFYIAXQDXNOR-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Macrolides and analogues (CHEMONTID:0000147) NA (NA) NA (NA) NA (NA) +0411_00042 C18H24O5 7.1 CC1CCCC(=O)CCCCCC2=C(C(=CC(=C2)O)O)C(=O)O1 InChI=1S/C18H24O5/c1-12-6-5-9-14(19)8-4-2-3-7-13-10-15(20)11-16(21)17(13)18(22)23-12/h10-12,20-21H,2-9H2,1H3 APJDQUGPCJRQRJ-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Macrolides and analogues (CHEMONTID:0000147) Zearalenones (CHEMONTID:0001788) NA (NA) NA (NA) +0411_00043 C18H22O5 7.16 CC1CCCC(=O)CCCC=CC2=C(C(=CC(=C2)O)O)C(=O)O1 InChI=1S/C18H22O5/c1-12-6-5-9-14(19)8-4-2-3-7-13-10-15(20)11-16(21)17(13)18(22)23-12/h3,7,10-12,20-21H,2,4-6,8-9H2,1H3 MBMQEIFVQACCCH-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Macrolides and analogues (CHEMONTID:0000147) Zearalenones (CHEMONTID:0001788) NA (NA) NA (NA) +0411_00044 C34H59NO14 7.19 CCCCC(C)C(C(CC(C)CCCCCCC(CC(C(C)N)O)O)OC(=O)CC(CC(=O)O)C(=O)O)OC(=O)CC(CC(=O)O)C(=O)O InChI=1S/C34H59NO14/c1-5-6-12-21(3)32(49-31(43)18-24(34(46)47)16-29(40)41)27(48-30(42)17-23(33(44)45)15-28(38)39)14-20(2)11-9-7-8-10-13-25(36)19-26(37)22(4)35/h20-27,32,36-37H,5-19,35H2,1-4H3,(H,38,39)(H,40,41)(H,44,45)(H,46,47) UXDPXZQHTDAXOZ-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Fumonisins (CHEMONTID:0001792) NA (NA) NA (NA) +0411_00045 C23H30O6 7.23 CC1C(C(C(O1)(C)C=C(C)C=CC=CC=CC2=C(C(=CC(=O)O2)OC)C)O)(C)O InChI=1S/C23H30O6/c1-15(14-22(4)21(25)23(5,26)17(3)29-22)11-9-7-8-10-12-18-16(2)19(27-6)13-20(24)28-18/h7-14,17,21,25-26H,1-6H3 JLSVDPQAIKFBTO-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Pyrans (CHEMONTID:0000086) Pyranones and derivatives (CHEMONTID:0000481) NA (NA) NA (NA) +0411_00046 C27H33N3O7 7.33 CC(=CC1N2C3=C(C=CC(=C3)OC)C4=C2C(CC(OO1)(C)C)N5C(=O)C6CCCN6C(=O)C5(C4O)O)C InChI=1S/C27H33N3O7/c1-14(2)11-20-29-18-12-15(35-5)8-9-16(18)21-22(29)19(13-26(3,4)37-36-20)30-24(32)17-7-6-10-28(17)25(33)27(30,34)23(21)31/h8-9,11-12,17,19-20,23,31,34H,6-7,10,13H2,1-5H3 LRXYHMMJJCTUMY-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Indoles and derivatives (CHEMONTID:0000211) Pyridoindoles (CHEMONTID:0001213) Beta carbolines (CHEMONTID:0001914) NA (NA) +0411_00047 C18H12O6 7.49 COC1=C2C(=C3C4C=COC4OC3=C1)OC5=CC=CC(=C5C2=O)O InChI=1S/C18H12O6/c1-21-11-7-12-13(8-5-6-22-18(8)24-12)17-15(11)16(20)14-9(19)3-2-4-10(14)23-17/h2-8,18-19H,1H3 UTSVPXMQSFGQTM-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Sterigmatocystins (CHEMONTID:0001817) NA (NA) NA (NA) NA (NA) +0411_00048 C23H31NO4 7.51 CC1CCC2C(C(CCC2(C13CC4=C(C=C5C(=C4O3)CNC5=O)O)C)O)(C)C InChI=1S/C23H31NO4/c1-12-5-6-17-21(2,3)18(26)7-8-22(17,4)23(12)10-14-16(25)9-13-15(19(14)28-23)11-24-20(13)27/h9,12,17-18,25-26H,5-8,10-11H2,1-4H3,(H,24,27) ZSVLMDBFFSSVAK-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Isoindoles and derivatives (CHEMONTID:0001819) Isoindolines (CHEMONTID:0002496) Isoindolones (CHEMONTID:0001820) NA (NA) +0411_00049 C26H34O7 7.52 CC(=CCC1C(O1)(C)C2C(C(CCC23CO3)OC(=O)C=CC=CC=CC=CC(=O)O)OC)C InChI=1S/C26H34O7/c1-18(2)13-14-20-25(3,33-20)24-23(30-4)19(15-16-26(24)17-31-26)32-22(29)12-10-8-6-5-7-9-11-21(27)28/h5-13,19-20,23-24H,14-17H2,1-4H3,(H,27,28) NGGMYCMLYOUNGM-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Fatty Acyls (CHEMONTID:0003909) Fatty acids and conjugates (CHEMONTID:0000262) Medium-chain fatty acids (CHEMONTID:0003086) NA (NA) +0411_00050 C27H33NO4 7.81 CC12CCC3C(=CC(=O)C(O3)C(C)(C)O)C1(CCC4C2(C5=C(C4)C6=CC=CC=C6N5)C)O InChI=1S/C27H33NO4/c1-24(2,30)23-20(29)14-18-21(32-23)10-11-25(3)26(4)15(9-12-27(18,25)31)13-17-16-7-5-6-8-19(16)28-22(17)26/h5-8,14-15,21,23,28,30-31H,9-13H2,1-4H3 ACNHBCIZLNNLRS-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Naphthopyrans (CHEMONTID:0001640) NA (NA) NA (NA) NA (NA) diff --git a/processed_data/0411/0411_rtdata_isomeric_success.tsv b/processed_data/0411/0411_rtdata_isomeric_success.tsv new file mode 100644 index 000000000..e7e98757f --- /dev/null +++ b/processed_data/0411/0411_rtdata_isomeric_success.tsv @@ -0,0 +1,51 @@ +id name formula rt smiles.std inchi.std inchikey.std classyfire.kingdom classyfire.superclass classyfire.class classyfire.subclass classyfire.level5 classyfire.level6 comment +0411_00001 C7H6O4 2.12 C1C=C2C(=CC(=O)O2)C(O1)O InChI=1S/C7H6O4/c8-6-3-4-5(11-6)1-2-10-7(4)9/h1,3,7,9H,2H2 ZRWPUFFVAOMMNM-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Pyrans (CHEMONTID:0000086) NA (NA) NA (NA) NA (NA) +0411_00002 C6H6O4 2.6 C1=C(OC=C(C1=O)O)CO InChI=1S/C6H6O4/c7-2-4-1-5(8)6(9)3-10-4/h1,3,7,9H,2H2 BEJNERDRQOWKJM-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Pyrans (CHEMONTID:0000086) Pyranones and derivatives (CHEMONTID:0000481) NA (NA) NA (NA) +0411_00003 C15H20O7 3.7 CC1=C[C@@H]2[C@]([C@@H](C1=O)O)([C@]3([C@@H]([C@H]([C@H]([C@@]34CO4)O2)O)O)C)CO InChI=1S/C15H20O7/c1-6-3-7-14(4-16,11(20)8(6)17)13(2)10(19)9(18)12(22-7)15(13)5-21-15/h3,7,9-12,16,18-20H,4-5H2,1-2H3/t7-,9-,10-,11-,12-,13-,14-,15+/m1/s1 UKOTXHQERFPCBU-XBXCNEFVSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Prenol lipids (CHEMONTID:0000259) Sesquiterpenoids (CHEMONTID:0001550) Trichothecenes (CHEMONTID:0001789) NA (NA) +0411_00004 C15H22O6 3.76 CC1=C[C@@H]2[C@](C[C@@H]1O)([C@]3([C@@H]([C@H]([C@H](C34CO4)O2)O)O)C)CO InChI=1S/C15H22O6/c1-7-3-9-14(5-16,4-8(7)17)13(2)11(19)10(18)12(21-9)15(13)6-20-15/h3,8-12,16-19H,4-6H2,1-2H3/t8-,9+,10+,11+,12+,13+,14+,15?/m0/s1 ZAXZBJSXSOISTF-ZSTBYQRGSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Prenol lipids (CHEMONTID:0000259) Sesquiterpenoids (CHEMONTID:0001550) Trichothecenes (CHEMONTID:0001789) NA (NA) +0411_00005 C15H20O6 4.26 CC1=C[C@@H]2[C@]([C@@H](C1=O)O)([C@]3(C[C@H]([C@H]([C@@]34CO4)O2)O)C)CO InChI=1S/C15H20O6/c1-7-3-9-14(5-16,11(19)10(7)18)13(2)4-8(17)12(21-9)15(13)6-20-15/h3,8-9,11-12,16-17,19H,4-6H2,1-2H3/t8-,9-,11-,12-,13-,14-,15+/m1/s1 LINOMUASTDIRTM-QGRHZQQGSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Prenol lipids (CHEMONTID:0000259) Sesquiterpenoids (CHEMONTID:0001550) Trichothecenes (CHEMONTID:0001789) NA (NA) +0411_00006 C21H30O11 4.29 CC1=C[C@@H]2[C@]([C@@H](C1=O)O)([C@]3(C[C@H]([C@H]([C@@]34CO4)O2)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)C)CO InChI=1S/C21H30O11/c1-8-3-11-20(6-23,16(28)12(8)24)19(2)4-9(17(32-11)21(19)7-29-21)30-18-15(27)14(26)13(25)10(5-22)31-18/h3,9-11,13-18,22-23,25-28H,4-7H2,1-2H3/t9-,10-,11-,13-,14+,15-,16-,17-,18-,19-,20-,21+/m1/s1 PUMXWMGECQIOGB-SMSDQXDJSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Prenol lipids (CHEMONTID:0000259) Sesquiterpenoids (CHEMONTID:0001550) Trichothecenes (CHEMONTID:0001789) NA (NA) +0411_00007 C17H22O8 4.69 CC1=C[C@@H]2[C@]([C@@H](C1=O)O)([C@]3([C@@H]([C@H]([C@H]([C@@]34CO4)O2)O)OC(=O)C)C)CO InChI=1S/C17H22O8/c1-7-4-9-16(5-18,12(22)10(7)20)15(3)13(24-8(2)19)11(21)14(25-9)17(15)6-23-17/h4,9,11-14,18,21-22H,5-6H2,1-3H3/t9-,11-,12-,13-,14-,15-,16-,17+/m1/s1 XGCUCFKWVIWWNW-CAYGJDLQSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Prenol lipids (CHEMONTID:0000259) Sesquiterpenoids (CHEMONTID:0001550) Trichothecenes (CHEMONTID:0001789) NA (NA) +0411_00008 C15H20O5 4.77 CC1=C[C@@H]2[C@]([C@@H](C1=O)O)([C@]3(C[C@H]([C@H](C3=C)O2)O)C)CO InChI=1S/C15H20O5/c1-7-4-10-15(6-16,13(19)11(7)18)14(3)5-9(17)12(20-10)8(14)2/h4,9-10,12-13,16-17,19H,2,5-6H2,1,3H3/t9-,10-,12+,13-,14+,15-/m1/s1 ZACLXWTWERGCLX-MDUHGFIHSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Oxepanes (CHEMONTID:0001729) NA (NA) NA (NA) NA (NA) +0411_00009 C19H26O8 4.9 CC1=C[C@@H]2[C@](C[C@@H]1O)([C@]3([C@@H]([C@H]([C@H]([C@@]34CO4)O2)O)OC(=O)C)C)COC(=O)C InChI=1S/C19H26O8/c1-9-5-13-18(6-12(9)22,7-24-10(2)20)17(4)15(26-11(3)21)14(23)16(27-13)19(17)8-25-19/h5,12-16,22-23H,6-8H2,1-4H3/t12-,13+,14+,15+,16+,17+,18+,19-/m0/s1 TVZHDVCTOCZDNE-WVJYZQHISA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Prenol lipids (CHEMONTID:0000259) Sesquiterpenoids (CHEMONTID:0001550) Trichothecenes (CHEMONTID:0001789) NA (NA) +0411_00010 C17H22O7 5.25 CC1=C[C@@H]2[C@]([C@@H](C1=O)O)([C@]3(C[C@H]([C@H]([C@@]34CO4)O2)O)C)COC(=O)C InChI=1S/C17H22O7/c1-8-4-11-16(6-22-9(2)18,13(21)12(8)20)15(3)5-10(19)14(24-11)17(15)7-23-17/h4,10-11,13-14,19,21H,5-7H2,1-3H3/t10-,11-,13-,14-,15-,16-,17+/m1/s1 IDGRYIRJIFKTAN-HTJQZXIKSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Prenol lipids (CHEMONTID:0000259) Sesquiterpenoids (CHEMONTID:0001550) Trichothecenes (CHEMONTID:0001789) NA (NA) +0411_00011 C16H18N2 5.35 CC1=C[C@H]2[C@@H](CC3=CNC4=CC=CC2=C34)N(C1)C InChI=1S/C16H18N2/c1-10-6-13-12-4-3-5-14-16(12)11(8-17-14)7-15(13)18(2)9-10/h3-6,8,13,15,17H,7,9H2,1-2H3/t13-,15-/m1/s1 XJOOMMHNYOJWCZ-UKRRQHHQSA-N Organic compounds (CHEMONTID:0000000) Alkaloids and derivatives (CHEMONTID:0000279) Ergoline and derivatives (CHEMONTID:0002679) Clavines and derivatives (CHEMONTID:0002747) NA (NA) NA (NA) +0411_00012 C13H14N2O4S2 5.48 CN1C(=O)[C@]23CC4=CC=C[C@@H]([C@H]4N2C(=O)[C@]1(SS3)CO)O InChI=1S/C13H14N2O4S2/c1-14-10(18)12-5-7-3-2-4-8(17)9(7)15(12)11(19)13(14,6-16)21-20-12/h2-4,8-9,16-17H,5-6H2,1H3/t8-,9-,12+,13+/m0/s1 FIVPIPIDMRVLAY-RBJBARPLSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Diazinanes (CHEMONTID:0002389) Piperazines (CHEMONTID:0000189) Dioxopiperazines (CHEMONTID:0001731) 2,5-dioxopiperazines (CHEMONTID:0003684) +0411_00013 C17H22O7 5.49 CC1=C[C@@H]2[C@]([C@@H](C1=O)O)([C@]3(C[C@H]([C@H]([C@@]34CO4)O2)OC(=O)C)C)CO InChI=1S/C17H22O7/c1-8-4-11-16(6-18,13(21)12(8)20)15(3)5-10(23-9(2)19)14(24-11)17(15)7-22-17/h4,10-11,13-14,18,21H,5-7H2,1-3H3/t10-,11-,13-,14-,15-,16-,17+/m1/s1 ADFIQZBYNGPCGY-HTJQZXIKSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Prenol lipids (CHEMONTID:0000259) Sesquiterpenoids (CHEMONTID:0001550) Trichothecenes (CHEMONTID:0001789) NA (NA) +0411_00014 C17H12O7 5.77 COC1=C2C3=C(C(=O)CC3)C(=O)OC2=C4C(=C1)O[C@@H]5[C@]4(C=CO5)O InChI=1S/C17H12O7/c1-21-9-6-10-13(17(20)4-5-22-16(17)23-10)14-12(9)7-2-3-8(18)11(7)15(19)24-14/h4-6,16,20H,2-3H2,1H3/t16-,17-/m1/s1 MJBWDEQAUQTVKK-IAGOWNOFSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Coumarins and derivatives (CHEMONTID:0000145) Furanocoumarins (CHEMONTID:0000358) Angular furanocoumarins (CHEMONTID:0002568) Aflatoxins (CHEMONTID:0000149) +0411_00015 C17H14O7 5.8 COC1=C2C3=C(C(=O)OCC3)C(=O)OC2=C4[C@@H]5CCO[C@@H]5OC4=C1 InChI=1S/C17H14O7/c1-20-9-6-10-12(8-3-5-22-17(8)23-10)14-11(9)7-2-4-21-15(18)13(7)16(19)24-14/h6,8,17H,2-5H2,1H3/t8-,17+/m0/s1 WPCVRWVBBXIRMA-WNWIJWBNSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Coumarins and derivatives (CHEMONTID:0000145) Furanocoumarins (CHEMONTID:0000358) Angular furanocoumarins (CHEMONTID:0002568) Aflatoxins (CHEMONTID:0000149) +0411_00016 C17H12O7 5.89 COC1=C2C3=C(C(=O)OCC3)C(=O)OC2=C4C5C=COC5OC4=C1 InChI=1S/C17H12O7/c1-20-9-6-10-12(8-3-5-22-17(8)23-10)14-11(9)7-2-4-21-15(18)13(7)16(19)24-14/h3,5-6,8,17H,2,4H2,1H3 XWIYFDMXXLINPU-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Coumarins and derivatives (CHEMONTID:0000145) Furanocoumarins (CHEMONTID:0000358) Angular furanocoumarins (CHEMONTID:0002568) Aflatoxins (CHEMONTID:0000149) +0411_00017 C17H14O6 6.11 COC1=C2C3=C(C(=O)CC3)C(=O)OC2=C4[C@@H]5CCO[C@@H]5OC4=C1 InChI=1S/C17H14O6/c1-20-10-6-11-14(8-4-5-21-17(8)22-11)15-13(10)7-2-3-9(18)12(7)16(19)23-15/h6,8,17H,2-5H2,1H3/t8-,17+/m0/s1 WWSYXEZEXMQWHT-WNWIJWBNSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Coumarins and derivatives (CHEMONTID:0000145) Furanocoumarins (CHEMONTID:0000358) Angular furanocoumarins (CHEMONTID:0002568) Aflatoxins (CHEMONTID:0000149) +0411_00018 C30H37N5O5 6.11 CC(C)C[C@H]1C(=O)N2CCC[C@H]2[C@]3(N1C(=O)[C@](O3)(C)NC(=O)[C@H]4CN([C@@H]5CC6=CNC7=CC=CC(=C67)C5=C4)C)O InChI=1S/C30H37N5O5/c1-16(2)11-23-27(37)34-10-6-9-24(34)30(39)35(23)28(38)29(3,40-30)32-26(36)18-12-20-19-7-5-8-21-25(19)17(14-31-21)13-22(20)33(4)15-18/h5,7-8,12,14,16,18,22-24,31,39H,6,9-11,13,15H2,1-4H3,(H,32,36)/t18-,22-,23+,24+,29-,30+/m1/s1 NESVMZOPWPCFAU-ZPRCMDFASA-N Organic compounds (CHEMONTID:0000000) Alkaloids and derivatives (CHEMONTID:0000279) Ergoline and derivatives (CHEMONTID:0002679) Lysergic acids and derivatives (CHEMONTID:0002680) Lysergamides (CHEMONTID:0002746) NA (NA) +0411_00019 C23H23N5O4 6.11 CC(C)(C=C)[C@@]12C=C(C(=O)N\3[C@]1(NC(=O)/C3=C\C4=CN=CN4)N(C5=CC=CC=C25)OC)O InChI=1S/C23H23N5O4/c1-5-21(2,3)22-11-18(29)20(31)27-17(10-14-12-24-13-25-14)19(30)26-23(22,27)28(32-4)16-9-7-6-8-15(16)22/h5-13,29H,1H2,2-4H3,(H,24,25)(H,26,30)/t22-,23-/m0/s1 JTJJJLSLKZFEPJ-GOTSBHOMSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Indoles and derivatives (CHEMONTID:0000211) Pyridoindoles (CHEMONTID:0001213) Pyridoindolones (CHEMONTID:0001374) NA (NA) +0411_00020 C23H24O8 6.14 CC(=O)O[C@@H]1C[C@]2([C@@H](CCC2=O)C3=C1[C@]4([C@H](OC(=O)C5=COC(=C54)C3=O)COC)C)C InChI=1S/C23H24O8/c1-10(24)30-13-7-22(2)12(5-6-14(22)25)16-18(13)23(3)15(9-28-4)31-21(27)11-8-29-20(17(11)23)19(16)26/h8,12-13,15H,5-7,9H2,1-4H3/t12-,13+,15+,22-,23-/m0/s1 QDLHCMPXEPAAMD-QAIWCSMKSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Steroids and steroid derivatives (CHEMONTID:0000258) Oxasteroids and derivatives (CHEMONTID:0002382) NA (NA) NA (NA) +0411_00021 C31H39N5O5 6.15 CC(C)[C@H]1C(=O)N2CCC[C@H]2[C@]3(N1C(=O)[C@](O3)(C(C)C)NC(=O)[C@@H]4CN([C@@H]5CC6=CNC7=CC=CC(=C67)C5=C4)C)O InChI=1S/C31H39N5O5/c1-16(2)26-28(38)35-11-7-10-24(35)31(40)36(26)29(39)30(41-31,17(3)4)33-27(37)19-12-21-20-8-6-9-22-25(20)18(14-32-22)13-23(21)34(5)15-19/h6,8-9,12,14,16-17,19,23-24,26,32,40H,7,10-11,13,15H2,1-5H3,(H,33,37)/t19-,23+,24-,26-,30+,31-/m0/s1 UJYGDMFEEDNVBF-KMKPOGODSA-N Organic compounds (CHEMONTID:0000000) Alkaloids and derivatives (CHEMONTID:0000279) Ergoline and derivatives (CHEMONTID:0002679) Lysergic acids and derivatives (CHEMONTID:0002680) Ergopeptines (CHEMONTID:0002030) NA (NA) +0411_00022 C20H30O7 6.17 CC1=C[C@@H]2[C@](C[C@@H]1OC(=O)CC(C)C)([C@]3([C@@H]([C@H]([C@H]([C@@]34CO4)O2)O)O)C)CO InChI=1S/C20H30O7/c1-10(2)5-14(22)26-12-7-19(8-21)13(6-11(12)3)27-17-15(23)16(24)18(19,4)20(17)9-25-20/h6,10,12-13,15-17,21,23-24H,5,7-9H2,1-4H3/t12-,13+,15+,16+,17+,18+,19+,20-/m0/s1 DDAUKBBLCGQHIP-CAVDVMKYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Prenol lipids (CHEMONTID:0000259) Sesquiterpenoids (CHEMONTID:0001550) Trichothecenes (CHEMONTID:0001789) NA (NA) +0411_00023 C17H12O6 6.26 COC1=C2C3=C(C(=O)CC3)C(=O)OC2=C4[C@@H]5C=CO[C@@H]5OC4=C1 InChI=1S/C17H12O6/c1-20-10-6-11-14(8-4-5-21-17(8)22-11)15-13(10)7-2-3-9(18)12(7)16(19)23-15/h4-6,8,17H,2-3H2,1H3/t8-,17+/m0/s1 OQIQSTLJSLGHID-WNWIJWBNSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Coumarins and derivatives (CHEMONTID:0000145) Furanocoumarins (CHEMONTID:0000358) Angular furanocoumarins (CHEMONTID:0002568) Aflatoxins (CHEMONTID:0000149) +0411_00024 C31H39N5O5 6.37 CC(C)[C@H]1C(=O)N2CCC[C@H]2[C@]3(N1C(=O)[C@](O3)(C(C)C)NC(=O)[C@H]4CN([C@@H]5CC6=CNC7=CC=CC(=C67)C5=C4)C)O InChI=1S/C31H39N5O5/c1-16(2)26-28(38)35-11-7-10-24(35)31(40)36(26)29(39)30(41-31,17(3)4)33-27(37)19-12-21-20-8-6-9-22-25(20)18(14-32-22)13-23(21)34(5)15-19/h6,8-9,12,14,16-17,19,23-24,26,32,40H,7,10-11,13,15H2,1-5H3,(H,33,37)/t19-,23-,24+,26+,30-,31+/m1/s1 UJYGDMFEEDNVBF-OGGGUQDZSA-N Organic compounds (CHEMONTID:0000000) Alkaloids and derivatives (CHEMONTID:0000279) Ergoline and derivatives (CHEMONTID:0002679) Lysergic acids and derivatives (CHEMONTID:0002680) Lysergamides (CHEMONTID:0002746) NA (NA) +0411_00025 C35H41N5O5 6.46 CC(C)[C@@]1(C(=O)N2[C@H](C(=O)N3CCC[C@H]3[C@@]2(O1)O)CC4=CC=CC=C4)NC(=O)[C@@H]5C[C@H]6[C@@H](CC7=CNC8=CC=CC6=C78)N(C5)C InChI=1S/C35H41N5O5/c1-20(2)34(37-31(41)23-16-25-24-11-7-12-26-30(24)22(18-36-26)17-27(25)38(3)19-23)33(43)40-28(15-21-9-5-4-6-10-21)32(42)39-14-8-13-29(39)35(40,44)45-34/h4-7,9-12,18,20,23,25,27-29,36,44H,8,13-17,19H2,1-3H3,(H,37,41)/t23-,25-,27-,28+,29+,34-,35+/m1/s1 DEQITUUQPICUMR-HJPBWRTMSA-N Organic compounds (CHEMONTID:0000000) Alkaloids and derivatives (CHEMONTID:0000279) Ergoline and derivatives (CHEMONTID:0002679) Lysergic acids and derivatives (CHEMONTID:0002680) Lysergamides (CHEMONTID:0002746) NA (NA) +0411_00026 C32H41N5O5 6.5 CC(C)C[C@H]1C(=O)N2CCC[C@H]2[C@]3(N1C(=O)[C@](O3)(C(C)C)NC(=O)[C@@H]4CN([C@@H]5CC6=CNC7=CC=CC(=C67)C5=C4)C)O InChI=1S/C32H41N5O5/c1-17(2)12-25-29(39)36-11-7-10-26(36)32(41)37(25)30(40)31(42-32,18(3)4)34-28(38)20-13-22-21-8-6-9-23-27(21)19(15-33-23)14-24(22)35(5)16-20/h6,8-9,13,15,17-18,20,24-26,33,41H,7,10-12,14,16H2,1-5H3,(H,34,38)/t20-,24+,25-,26-,31+,32-/m0/s1 YDOTUXAWKBPQJW-JJANYQHSSA-N Organic compounds (CHEMONTID:0000000) Alkaloids and derivatives (CHEMONTID:0000279) Ergoline and derivatives (CHEMONTID:0002679) Lysergic acids and derivatives (CHEMONTID:0002680) Ergopeptines (CHEMONTID:0002030) NA (NA) +0411_00027 C22H32O8 6.52 CC1=C[C@@H]2[C@](C[C@@H]1OC(=O)CC(C)C)([C@]3([C@@H]([C@H]([C@H]([C@@]34CO4)O2)O)O)C)COC(=O)C InChI=1S/C22H32O8/c1-11(2)6-16(24)29-14-8-21(9-27-13(4)23)15(7-12(14)3)30-19-17(25)18(26)20(21,5)22(19)10-28-22/h7,11,14-15,17-19,25-26H,6,8-10H2,1-5H3/t14-,15+,17+,18+,19+,20+,21+,22-/m0/s1 PNKLMTPXERFKEN-MLXHEQMXSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Prenol lipids (CHEMONTID:0000259) Sesquiterpenoids (CHEMONTID:0001550) Trichothecenes (CHEMONTID:0001789) NA (NA) +0411_00028 C13H14O5 6.53 C[C@@H]1[C@H](OC=C2C1=C(C(=C(C2=O)C(=O)O)O)C)C InChI=1S/C13H14O5/c1-5-7(3)18-4-8-9(5)6(2)11(14)10(12(8)15)13(16)17/h4-5,7,14H,1-3H3,(H,16,17)/t5-,7-/m1/s1 CBGDIJWINPWWJW-IYSWYEEDSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Benzopyrans (CHEMONTID:0000123) NA (NA) NA (NA) NA (NA) +0411_00029 C35H39N5O5 6.55 CC(C)[C@@]1(C(=O)N2[C@H](C(=O)N3CCC[C@H]3[C@@]2(O1)O)CC4=CC=CC=C4)NC(=O)[C@H]5CN([C@@H]6CC7=CNC8=CC=CC(=C78)C6=C5)C InChI=1S/C35H39N5O5/c1-20(2)34(37-31(41)23-16-25-24-11-7-12-26-30(24)22(18-36-26)17-27(25)38(3)19-23)33(43)40-28(15-21-9-5-4-6-10-21)32(42)39-14-8-13-29(39)35(40,44)45-34/h4-7,9-12,16,18,20,23,27-29,36,44H,8,13-15,17,19H2,1-3H3,(H,37,41)/t23-,27-,28+,29+,34-,35+/m1/s1 HEFIYUQVAZFDEE-MKTPKCENSA-N Organic compounds (CHEMONTID:0000000) Alkaloids and derivatives (CHEMONTID:0000279) Ergoline and derivatives (CHEMONTID:0002679) Lysergic acids and derivatives (CHEMONTID:0002680) Ergopeptines (CHEMONTID:0002030) Ergotamines, dihydroergotamines, and derivatives (CHEMONTID:0000371) +0411_00030 C35H39N5O5 6.55 CC(C)[C@@]1(C(=O)N2[C@H](C(=O)N3CCC[C@H]3[C@@]2(O1)O)CC4=CC=CC=C4)NC(=O)[C@@H]5CN([C@@H]6CC7=CNC8=CC=CC(=C78)C6=C5)C InChI=1S/C35H39N5O5/c1-20(2)34(37-31(41)23-16-25-24-11-7-12-26-30(24)22(18-36-26)17-27(25)38(3)19-23)33(43)40-28(15-21-9-5-4-6-10-21)32(42)39-14-8-13-29(39)35(40,44)45-34/h4-7,9-12,16,18,20,23,27-29,36,44H,8,13-15,17,19H2,1-3H3,(H,37,41)/t23-,27+,28-,29-,34+,35-/m0/s1 HEFIYUQVAZFDEE-NASJTFDLSA-N Organic compounds (CHEMONTID:0000000) Alkaloids and derivatives (CHEMONTID:0000279) Ergoline and derivatives (CHEMONTID:0002679) Lysergic acids and derivatives (CHEMONTID:0002680) Ergopeptines (CHEMONTID:0002030) Ergotamines, dihydroergotamines, and derivatives (CHEMONTID:0000371) +0411_00031 C22H23N5O2 6.61 CC(C)(C=C)[C@@]12C[C@H]3C(=O)N/C(=C/C4=CN=CN4)/C(=O)N3[C@@H]1NC5=CC=CC=C25 InChI=1S/C22H23N5O2/c1-4-21(2,3)22-10-17-18(28)25-16(9-13-11-23-12-24-13)19(29)27(17)20(22)26-15-8-6-5-7-14(15)22/h4-9,11-12,17,20,26H,1,10H2,2-3H3,(H,23,24)(H,25,28)/b16-9+/t17-,20-,22+/m0/s1 SPWSUFUPTSJWNG-JJUKSXGLSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Indoles and derivatives (CHEMONTID:0000211) Pyrroloindoles (CHEMONTID:0001733) NA (NA) NA (NA) +0411_00032 C22H30N4O4 6.66 C[C@H]1C(=O)N[C@H](C(=O)N(/C(=C\C2=CC=CC=C2)/C(=O)NCC(=O)N1C)C)CC(C)C InChI=1S/C22H30N4O4/c1-14(2)11-17-22(30)26(5)18(12-16-9-7-6-8-10-16)21(29)23-13-19(27)25(4)15(3)20(28)24-17/h6-10,12,14-15,17H,11,13H2,1-5H3,(H,23,29)(H,24,28)/b18-12-/t15-,17-/m0/s1 SIIRBDOFKDACOK-LFXZBHHUSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Peptides (CHEMONTID:0000348) Oligopeptides (CHEMONTID:0004831) +0411_00033 C17H20O6 6.77 CC1=C2COC(=O)C2=C(C(=C1OC)C/C=C(\C)/CCC(=O)O)O InChI=1S/C17H20O6/c1-9(5-7-13(18)19)4-6-11-15(20)14-12(8-23-17(14)21)10(2)16(11)22-3/h4,20H,5-8H2,1-3H3,(H,18,19)/b9-4+ HPNSFSBZBAHARI-RUDMXATFSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Isocoumarans (CHEMONTID:0004191) Isobenzofuranones (CHEMONTID:0003409) Phthalides (CHEMONTID:0001873) NA (NA) +0411_00034 C20H19NO6 6.78 C[C@@H]1CC2=C(C(=C(C=C2)C(=O)N[C@@H](CC3=CC=CC=C3)C(=O)O)O)C(=O)O1 InChI=1S/C20H19NO6/c1-11-9-13-7-8-14(17(22)16(13)20(26)27-11)18(23)21-15(19(24)25)10-12-5-3-2-4-6-12/h2-8,11,15,22H,9-10H2,1H3,(H,21,23)(H,24,25)/t11-,15+/m1/s1 DAEYIVCTQUFNTM-ABAIWWIYSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Ochratoxins and related substances (CHEMONTID:0001787) NA (NA) NA (NA) NA (NA) +0411_00035 C24H34O9 6.78 CC1=C[C@@H]2[C@](C[C@@H]1OC(=O)CC(C)C)([C@]3([C@@H]([C@H]([C@H]([C@@]34CO4)O2)O)OC(=O)C)C)COC(=O)C InChI=1S/C24H34O9/c1-12(2)7-18(27)32-16-9-23(10-29-14(4)25)17(8-13(16)3)33-21-19(28)20(31-15(5)26)22(23,6)24(21)11-30-24/h8,12,16-17,19-21,28H,7,9-11H2,1-6H3/t16-,17+,19+,20+,21+,22+,23+,24-/m0/s1 BXFOFFBJRFZBQZ-QYWOHJEZSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Prenol lipids (CHEMONTID:0000259) Sesquiterpenoids (CHEMONTID:0001550) Trichothecenes (CHEMONTID:0001789) NA (NA) +0411_00036 C34H59NO15 6.81 CCCC[C@@H](C)[C@H]([C@H](C[C@@H](C)C[C@@H](CCCC[C@H](C[C@@H]([C@H](C)N)O)O)O)OC(=O)C[C@@H](CC(=O)O)C(=O)O)OC(=O)C[C@@H](CC(=O)O)C(=O)O InChI=1S/C34H59NO15/c1-5-6-9-20(3)32(50-31(44)17-23(34(47)48)15-29(41)42)27(49-30(43)16-22(33(45)46)14-28(39)40)13-19(2)12-24(36)10-7-8-11-25(37)18-26(38)21(4)35/h19-27,32,36-38H,5-18,35H2,1-4H3,(H,39,40)(H,41,42)(H,45,46)(H,47,48)/t19-,20+,21-,22+,23+,24+,25+,26-,27-,32+/m0/s1 UVBUBMSSQKOIBE-DSLOAKGESA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Fumonisins (CHEMONTID:0001792) NA (NA) NA (NA) +0411_00037 C18H24O5 6.86 C[C@H]1CCC[C@H](CCC/C=C/C2=C(C(=CC(=C2)O)O)C(=O)O1)O InChI=1S/C18H24O5/c1-12-6-5-9-14(19)8-4-2-3-7-13-10-15(20)11-16(21)17(13)18(22)23-12/h3,7,10-12,14,19-21H,2,4-6,8-9H2,1H3/b7-3+/t12-,14-/m0/s1 FPQFYIAXQDXNOR-PMRAARRBSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Macrolides and analogues (CHEMONTID:0000147) NA (NA) NA (NA) NA (NA) +0411_00038 C18H26O5 6.875 CC1CCCC(CCCCCC2=C(C(=CC(=C2)O)O)C(=O)O1)O InChI=1S/C18H26O5/c1-12-6-5-9-14(19)8-4-2-3-7-13-10-15(20)11-16(21)17(13)18(22)23-12/h10-12,14,19-21H,2-9H2,1H3 DWTTZBARDOXEAM-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Macrolides and analogues (CHEMONTID:0000147) NA (NA) NA (NA) NA (NA) +0411_00039 C14H10O5 6.89 CC1=CC(=CC2=C1C3=C(C(=CC(=C3)O)O)C(=O)O2)O InChI=1S/C14H10O5/c1-6-2-7(15)5-11-12(6)9-3-8(16)4-10(17)13(9)14(18)19-11/h2-5,15-17H,1H3 CEBXXEKPIIDJHL-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Coumarins and derivatives (CHEMONTID:0000145) NA (NA) NA (NA) NA (NA) +0411_00040 C34H59NO14 6.99 CCCC[C@@H](C)[C@H]([C@H](C[C@@H](C)C[C@@H](CCCCCC[C@H]([C@H](C)N)O)O)OC(=O)CC(CC(=O)O)C(=O)O)OC(=O)CC(CC(=O)O)C(=O)O InChI=1S/C34H59NO14/c1-5-6-11-21(3)32(49-31(43)19-24(34(46)47)17-29(40)41)27(48-30(42)18-23(33(44)45)16-28(38)39)15-20(2)14-25(36)12-9-7-8-10-13-26(37)22(4)35/h20-27,32,36-37H,5-19,35H2,1-4H3,(H,38,39)(H,40,41)(H,44,45)(H,46,47)/t20-,21+,22-,23?,24?,25+,26+,27-,32+/m0/s1 CPCRJSQNWHCGOP-KUHXKYQKSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Fumonisins (CHEMONTID:0001792) NA (NA) NA (NA) +0411_00041 C18H24O5 7.09 C[C@H]1CCC[C@@H](CCC/C=C/C2=C(C(=CC(=C2)O)O)C(=O)O1)O InChI=1S/C18H24O5/c1-12-6-5-9-14(19)8-4-2-3-7-13-10-15(20)11-16(21)17(13)18(22)23-12/h3,7,10-12,14,19-21H,2,4-6,8-9H2,1H3/b7-3+/t12-,14+/m0/s1 FPQFYIAXQDXNOR-QDKLYSGJSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Macrolides and analogues (CHEMONTID:0000147) NA (NA) NA (NA) NA (NA) +0411_00042 C18H24O5 7.1 C[C@H]1CCCC(=O)CCCCCC2=C(C(=CC(=C2)O)O)C(=O)O1 InChI=1S/C18H24O5/c1-12-6-5-9-14(19)8-4-2-3-7-13-10-15(20)11-16(21)17(13)18(22)23-12/h10-12,20-21H,2-9H2,1H3/t12-/m0/s1 APJDQUGPCJRQRJ-LBPRGKRZSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Macrolides and analogues (CHEMONTID:0000147) Zearalenones (CHEMONTID:0001788) NA (NA) NA (NA) +0411_00043 C18H22O5 7.16 C[C@H]1CCCC(=O)CCC/C=C/C2=C(C(=CC(=C2)O)O)C(=O)O1 InChI=1S/C18H22O5/c1-12-6-5-9-14(19)8-4-2-3-7-13-10-15(20)11-16(21)17(13)18(22)23-12/h3,7,10-12,20-21H,2,4-6,8-9H2,1H3/b7-3+/t12-/m0/s1 MBMQEIFVQACCCH-QBODLPLBSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Macrolides and analogues (CHEMONTID:0000147) Zearalenones (CHEMONTID:0001788) NA (NA) NA (NA) +0411_00044 C34H59NO14 7.19 CCCC[C@@H](C)[C@H]([C@H](C[C@@H](C)CCCCCC[C@H](C[C@@H]([C@H](C)N)O)O)OC(=O)C[C@@H](CC(=O)O)C(=O)O)OC(=O)C[C@@H](CC(=O)O)C(=O)O InChI=1S/C34H59NO14/c1-5-6-12-21(3)32(49-31(43)18-24(34(46)47)16-29(40)41)27(48-30(42)17-23(33(44)45)15-28(38)39)14-20(2)11-9-7-8-10-13-25(36)19-26(37)22(4)35/h20-27,32,36-37H,5-19,35H2,1-4H3,(H,38,39)(H,40,41)(H,44,45)(H,46,47)/t20-,21+,22-,23+,24+,25+,26-,27-,32+/m0/s1 UXDPXZQHTDAXOZ-STOIETHLSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Fumonisins (CHEMONTID:0001792) NA (NA) NA (NA) +0411_00045 C23H30O6 7.23 C[C@@H]1[C@]([C@H]([C@](O1)(C)/C=C(\C)/C=C/C=C/C=C/C2=C(C(=CC(=O)O2)OC)C)O)(C)O InChI=1S/C23H30O6/c1-15(14-22(4)21(25)23(5,26)17(3)29-22)11-9-7-8-10-12-18-16(2)19(27-6)13-20(24)28-18/h7-14,17,21,25-26H,1-6H3/b8-7+,11-9+,12-10+,15-14+/t17-,21+,22+,23+/m1/s1 JLSVDPQAIKFBTO-OMCRQDLASA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Pyrans (CHEMONTID:0000086) Pyranones and derivatives (CHEMONTID:0000481) NA (NA) NA (NA) +0411_00046 C27H33N3O7 7.33 CC(=C[C@@H]1N2C3=C(C=CC(=C3)OC)C4=C2[C@H](CC(OO1)(C)C)N5C(=O)[C@@H]6CCCN6C(=O)[C@@]5([C@H]4O)O)C InChI=1S/C27H33N3O7/c1-14(2)11-20-29-18-12-15(35-5)8-9-16(18)21-22(29)19(13-26(3,4)37-36-20)30-24(32)17-7-6-10-28(17)25(33)27(30,34)23(21)31/h8-9,11-12,17,19-20,23,31,34H,6-7,10,13H2,1-5H3/t17-,19-,20+,23-,27+/m0/s1 LRXYHMMJJCTUMY-GWXUGYLUSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Indoles and derivatives (CHEMONTID:0000211) Pyridoindoles (CHEMONTID:0001213) Beta carbolines (CHEMONTID:0001914) NA (NA) +0411_00047 C18H12O6 7.49 COC1=C2C(=C3[C@@H]4C=CO[C@@H]4OC3=C1)OC5=CC=CC(=C5C2=O)O InChI=1S/C18H12O6/c1-21-11-7-12-13(8-5-6-22-18(8)24-12)17-15(11)16(20)14-9(19)3-2-4-10(14)23-17/h2-8,18-19H,1H3/t8-,18+/m0/s1 UTSVPXMQSFGQTM-DCXZOGHSSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Sterigmatocystins (CHEMONTID:0001817) NA (NA) NA (NA) NA (NA) +0411_00048 C23H31NO4 7.51 CC1CCC2C(C(CCC2(C13CC4=C(C=C5C(=C4O3)CNC5=O)O)C)O)(C)C InChI=1S/C23H31NO4/c1-12-5-6-17-21(2,3)18(26)7-8-22(17,4)23(12)10-14-16(25)9-13-15(19(14)28-23)11-24-20(13)27/h9,12,17-18,25-26H,5-8,10-11H2,1-4H3,(H,24,27) ZSVLMDBFFSSVAK-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Isoindoles and derivatives (CHEMONTID:0001819) Isoindolines (CHEMONTID:0002496) Isoindolones (CHEMONTID:0001820) NA (NA) +0411_00049 C26H34O7 7.52 CC(=CC[C@@H]1[C@@](O1)(C)[C@H]2[C@@H]([C@@H](CC[C@]23CO3)OC(=O)/C=C/C=C/C=C/C=C/C(=O)O)OC)C InChI=1S/C26H34O7/c1-18(2)13-14-20-25(3,33-20)24-23(30-4)19(15-16-26(24)17-31-26)32-22(29)12-10-8-6-5-7-9-11-21(27)28/h5-13,19-20,23-24H,14-17H2,1-4H3,(H,27,28)/b7-5+,8-6+,11-9+,12-10+/t19-,20-,23-,24-,25+,26+/m1/s1 NGGMYCMLYOUNGM-CSDLUJIJSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Fatty Acyls (CHEMONTID:0003909) Fatty acids and conjugates (CHEMONTID:0000262) Medium-chain fatty acids (CHEMONTID:0003086) NA (NA) +0411_00050 C27H33NO4 7.81 C[C@]12CC[C@H]3C(=CC(=O)[C@H](O3)C(C)(C)O)[C@@]1(CC[C@@H]4[C@@]2(C5=C(C4)C6=CC=CC=C6N5)C)O InChI=1S/C27H33NO4/c1-24(2,30)23-20(29)14-18-21(32-23)10-11-25(3)26(4)15(9-12-27(18,25)31)13-17-16-7-5-6-8-19(16)28-22(17)26/h5-8,14-15,21,23,28,30-31H,9-13H2,1-4H3/t15-,21-,23-,25+,26+,27+/m0/s1 ACNHBCIZLNNLRS-UBGQALKQSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Naphthopyrans (CHEMONTID:0001640) NA (NA) NA (NA) NA (NA) diff --git a/processed_data/0411/0411_validation_qspr_outliers.tsv b/processed_data/0411/0411_validation_qspr_outliers.tsv new file mode 100644 index 000000000..ff49c93af --- /dev/null +++ b/processed_data/0411/0411_validation_qspr_outliers.tsv @@ -0,0 +1,4 @@ +id error +0411_00001 2.3111998074688023 +0411_00012 2.029844469729992 +0411_00019 1.139449676767498 diff --git a/processed_data/0412/0412_descriptors_canonical_success.tsv b/processed_data/0412/0412_descriptors_canonical_success.tsv new file mode 100644 index 000000000..b3dba33f3 --- /dev/null +++ b/processed_data/0412/0412_descriptors_canonical_success.tsv @@ -0,0 +1,174 @@ +id Wlambda1.unity Wlambda2.unity Wlambda3.unity Wnu1.unity Wnu2.unity Wgamma1.unity Wgamma2.unity Wgamma3.unity Weta1.unity Weta2.unity Weta3.unity WT.unity WA.unity WV.unity WK.unity WG.unity WD.unity BCUTw.1l BCUTw.1h BCUTc.1l BCUTc.1h BCUTp.1l BCUTp.1h Fsp3 XLogP MW LipinskiFailures nRotB MLogP nAtomP nAtomLC nB nBase nAtom nAromBond naAromAtom ALogP ALogp2 AMR nAcid nSmallRings nAromRings nRingBlocks nAromBlocks nRings3 nRings4 nRings5 nRings6 nRings7 nRings8 nRings9 tpsaEfficiency Zagreb WPATH WPOL WTPT.1 WTPT.2 WTPT.3 WTPT.4 WTPT.5 VAdjMat VABC TopoPSA topoShape geomShape PetitjeanNumber MDEC.11 MDEC.12 MDEC.13 MDEC.14 MDEC.22 MDEC.23 MDEC.24 MDEC.33 MDEC.34 MDEC.44 MDEO.11 MDEO.12 MDEO.22 MDEN.11 MDEN.12 MDEN.13 MDEN.22 MDEN.23 MDEN.33 khs.sLi khs.ssBe khs.ssssBe khs.ssBH khs.sssB khs.ssssB khs.sCH3 khs.dCH2 khs.ssCH2 khs.tCH khs.dsCH khs.aaCH khs.sssCH khs.ddC khs.tsC khs.dssC khs.aasC khs.aaaC khs.ssssC khs.sNH3 khs.sNH2 khs.ssNH2 khs.dNH khs.ssNH khs.aaNH khs.tN khs.sssNH khs.dsN khs.aaN khs.sssN khs.ddsN khs.aasN khs.ssssN khs.sOH khs.dO khs.ssO khs.aaO khs.sF khs.sSiH3 khs.ssSiH2 khs.sssSiH khs.ssssSi khs.sPH2 khs.ssPH khs.sssP khs.dsssP khs.sssssP khs.sSH khs.dS khs.ssS khs.aaS khs.dssS khs.ddssS khs.sCl khs.sGeH3 khs.ssGeH2 khs.sssGeH khs.ssssGe khs.sAsH2 khs.ssAsH khs.sssAs khs.sssdAs khs.sssssAs khs.sSeH khs.dSe khs.ssSe khs.aaSe khs.dssSe khs.ddssSe khs.sBr khs.sSnH3 khs.ssSnH2 khs.sssSnH khs.ssssSn khs.sI khs.sPbH3 khs.ssPbH2 khs.sssPbH khs.ssssPb Kier1 Kier2 Kier3 HybRatio fragC FMF ECCEN SP.0 SP.1 SP.2 SP.3 SP.4 SP.5 SP.6 SP.7 VP.0 VP.1 VP.2 VP.3 VP.4 VP.5 VP.6 VP.7 SPC.4 SPC.5 SPC.6 VPC.4 VPC.5 VPC.6 SC.3 SC.4 SC.5 SC.6 VC.3 VC.4 VC.5 VC.6 SCH.3 SCH.4 SCH.5 SCH.6 SCH.7 VCH.3 VCH.4 VCH.5 VCH.6 VCH.7 C1SP1 C2SP1 C1SP2 C2SP2 C3SP2 C1SP3 C2SP3 C3SP3 C4SP3 ATSp1 ATSp2 ATSp3 ATSp4 ATSp5 ATSm1 ATSm2 ATSm3 ATSm4 ATSm5 ATSc1 ATSc2 ATSc3 ATSc4 ATSc5 nHBDon nHBAcc PPSA.1 PPSA.2 PPSA.3 PNSA.1 PNSA.2 PNSA.3 DPSA.1 DPSA.2 DPSA.3 FPSA.1 FPSA.2 FPSA.3 FNSA.1 FNSA.2 FNSA.3 WPSA.1 WPSA.2 WPSA.3 WNSA.1 WNSA.2 WNSA.3 RPCG RNCG RPCS RNCS THSA TPSA RHSA RPSA bpol apol MOMI.X MOMI.Y MOMI.Z MOMI.XY MOMI.XZ MOMI.YZ MOMI.R LOBMAX LOBMIN GRAV.1 GRAV.2 GRAV.3 GRAVH.1 GRAVH.2 GRAVH.3 GRAV.4 GRAV.5 GRAV.6 +0412_00001 11.99853728292385 31.97267823865089 -0.30998838679431434 0.31902089703610126 4.052055240657095 8.469128838585048 0.75 -0.269 183.16711573819208 0 4 1.2399999999999998 6 6 9 0 20 0 0 -0.28330000000000066 0.08025889000000037 41.43 0 0 0 0 0 0 0 0 0 0 0 0 0.49455800174657155 42 122 11 18.25586556434545 1.8255865564345448 16.38779792800458 7.4935921136876065 2.8367595924414424 4.169925001442312 90.51 0.6666666666666666 0.4 0.646330407009565 0 1.1905507889761497 0 0 0 0 0 0 0 0.25 0.7071067811865476 0 0 0 0 0 0 0 0 0 0 0 0 0 3 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 2 1 0 0 0 0 0 0 0 0 0 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 10 4 3.7024793388429753 0.75 271.06 0 70 8.198670612749268 4.5378225629960305 4.115737948315653 2.608154351477155 1.5242736942483017 0.5773502691896258 0 0 7.120645797997202 4.292686895572373 3.2879796585424694 2.245376531774798 1.0918984081716905 0.3858576547112662 0 0 1.948414743035984 2.6494651325809233 2.250035887219581 1.0975484523352717 1.1711796733317885 0.7708211995926003 1.3350249857604999 0.17677669529663687 0 0 0.630568927578611 0.06849957804389888 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 1 0 0 0 370.24459205273456 379.87673988671884 451.12973383593766 384.9864970390626 261.23705257910166 24.461554246634385 24.26299828243505 26.89590077987458 20.34648535584629 15.439306681552257 0.451379543398459 -0.33981751656601644 0.29556674180589165 -0.31717740083001084 0.18470391815194154 1 4 22.904069999999997 23.74393 +0412_00002 11.99635509858514 15.998704604668943 -0.35135979553795316 0.2791968355732809 3.7261652067634894 7.246793057990307 0.6666666666666666 -1.139 160.1713256234177 0 5 1.57 4 8 10 0 23 0 0 -0.6908 0.47720463999999996 38.8506 1 0 0 0 0 0 0 0 0 0 0 0 0.435019460512485 44 184 9 20.319805812573385 1.8472550738703077 13.036441249266622 7.2317044768573755 5.804736772409244 4.321928094887363 69.64 0.75 0.42857142857142855 0.4999999999999999 0.894427190999916 0.9428090415820635 0 1 2.8284271247461903 0 0.33333333333333337 0 0 0.814325284978472 0 0 0 0 0 0 1 0 0 0 0 0 0 0 2 0 2 0 0 0 0 0 0 2 0 0 0 0 0 0 0 1 0 0 0 0 0 1 0 0 0 1 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 11 5.625 7.901234567901234 0.6666666666666666 374.05 0 109 8.85337115112852 5.0197445078035825 4.705917945342385 2.1105896635362513 1.540440114519881 0.8727792358683422 0.2721655269759087 0.2721655269759087 6.625137334300737 3.206995858150285 2.3231454683082675 0.9142348298198734 0.5257664474169019 0.2368757230291909 0.07981258605218569 0.04782177322938192 0.8951682068889271 1.1380711874576983 1.108481496263858 0.24075284286013132 0.26040927501251887 0.18778638353164237 1.1051717155225391 0 0 0 0.36032530383547245 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2 0 0 0 2 0 0 396.7384773875734 397.8116274860841 436.5014975764773 340.1460910131837 300.5239120229493 14.043367709175799 11.85480203221551 14.988934296727033 10.8821013948252 10.992823752023714 0.4077430740017556 -0.17119728701885528 -0.015150343786346249 0.08180706795046735 -0.26968690333947415 2 5 16.354484 23.167516 +0412_00003 11.998657437038112 31.97267807371131 -0.31039701382941454 0.3100054674270184 3.9527447419696093 7.445503690343418 1 -0.5449999999999999 141.1303575093951 0 2 1.13 4 5 6 0 15 0 0 -0.2733000000000002 0.07469289000000011 31.8641 0 0 0 0 0 0 0 0 0 0 0 0 0.6200650459240161 28 44 6 12.442703820042826 1.777529117148975 13.16941738241592 4.981155300614687 2.353553390593274 3.584962500721156 87.42999999999999 1 0.5 0.25 0 0 0 0 0 0 0 0 0 0 0.4999999999999999 0 0 0 0 0 0 0 0 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 0 0 0 0 0 0 0 0 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 7 2.34375 2.6666666666666665 1 154.05 0 34 5.914213562373096 3.1213203435596424 2.871320343559643 1.914213562373095 0.25 0 0 0 5.289747776722965 3.3904768518794937 2.669973642912493 1.75136542252504 0.33557802760701216 0 0 0 1.7071067811865475 1 0.25 0.9198185274190359 0.48893821995291303 0.07909649964604158 1.2071067811865475 0.25 0 0 0.589073306758206 0.07909649964604158 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 224.31777972656255 218.23795207812512 237.6540498906251 155.85186257812506 27.51316091015625 20.68708521109344 20.764724372122043 20.265325649663573 8.998425002311567 1 0.3112424392766147 -0.2702833234045352 0.20653548611730993 -0.10684886670000887 0.014975484348926758 1 3 18.439656 18.088344 +0412_00004 11.85 15.994919676351799 -0.26357080366280944 0.3144955974870783 4.623701038001584 8.906094342838346 0.2 0.16200000000000003 217.22762822271298 0 2 1.9 14 10 17 0 27 0 0 -0.6648000000000008 0.44195904000000114 61.243100000000005 0 2 1 2 1 0 0 0 2 0 0 0 0.3197658402969725 78 478 20 32.29479070018899 2.018424418761812 17.98823213753753 2.5416026411880432 15.44662949634949 5.08746284125034 69.42 0.8 0.4444444444444444 0 1.0476828166363115 1.040041911525952 0 5.479913756094796 5.629749142285957 0 0.7663094323935531 0 0 0 0 0 0 0 0 1.6090876675904102 1.7091480255849363 0 0 0 0 0 0 0 1 0 1 0 1 4 0 0 0 2 1 0 0 0 0 0 0 1 0 0 0 2 1 1 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 12.456747404844291 6.074380165289257 3.769230769230769 0.2 544.06 0.875 244 11.380468888623982 7.7540201954234895 6.73697389862975 5.2951145995167765 3.978058476053199 3.2757611286866273 1.6568717607981815 1.0274506329910744 8.790960799598373 4.802014434784569 3.3526106527458817 1.9860346959530315 1.206827679976564 0.7593552352534917 0.2940597654396968 0.14232113164871846 1.8023974857179377 2.338559025764731 3.1490914584736847 0.5048921826501106 0.5256472266921155 0.5310622984796021 0.895168206888927 0 0.11785113019775793 0 0.37069315245077517 0 0.014433756729740642 0 0 0 0 0.17010345435994295 0.2563640695691264 0 0 0 0.042522869279661354 0.04714462480868613 0 0 3 3 1 2 0 0 0 837.6333475988122 931.993977329842 1182.4410319119609 1054.3557501756134 749.8601527099304 18.57437054192335 19.215326111948645 25.294904760394616 23.654613172442772 16.21505422272032 0.3789338910595351 -0.17671022056992683 -0.11357401998287285 0.09033913290875377 0.059975391130041404 1 6 16.943277 31.236723 +0412_00005 11.99640038385445 31.972072560134198 -0.3327591480908398 0.37292769930838315 4.242096216879307 8.561006386403704 0.8 -1.052 213.19313807020103 0 6 1.2399999999999998 4 8 11 0 24 0 0 -0.3333999999999998 0.11115555999999988 48.0336 0 0 0 0 0 0 0 0 0 0 0 0 0.46821352726227267 50 218 14 22.245584201173873 1.8537986834311562 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-0.17000375842133109 0.12798259149635438 -0.0453677641278238 -0.04871331151114476 1 3 17.511691 36.60830899999999 diff --git a/processed_data/0412/0412_descriptors_isomeric_success.tsv b/processed_data/0412/0412_descriptors_isomeric_success.tsv new file mode 100644 index 000000000..00dad6a49 --- /dev/null +++ b/processed_data/0412/0412_descriptors_isomeric_success.tsv @@ -0,0 +1,174 @@ +id Wlambda1.unity Wlambda2.unity Wlambda3.unity Wnu1.unity Wnu2.unity Wgamma1.unity Wgamma2.unity Wgamma3.unity Weta1.unity Weta2.unity Weta3.unity WT.unity WA.unity WV.unity WK.unity WG.unity WD.unity BCUTw.1l BCUTw.1h BCUTc.1l BCUTc.1h BCUTp.1l BCUTp.1h Fsp3 XLogP MW LipinskiFailures nRotB MLogP nAtomP nAtomLC nB nBase nAtom nAromBond naAromAtom ALogP ALogp2 AMR nAcid nSmallRings nAromRings nRingBlocks nAromBlocks nRings3 nRings4 nRings5 nRings6 nRings7 nRings8 nRings9 tpsaEfficiency Zagreb WPATH WPOL WTPT.1 WTPT.2 WTPT.3 WTPT.4 WTPT.5 VAdjMat VABC TopoPSA topoShape geomShape PetitjeanNumber MDEC.11 MDEC.12 MDEC.13 MDEC.14 MDEC.22 MDEC.23 MDEC.24 MDEC.33 MDEC.34 MDEC.44 MDEO.11 MDEO.12 MDEO.22 MDEN.11 MDEN.12 MDEN.13 MDEN.22 MDEN.23 MDEN.33 khs.sLi khs.ssBe khs.ssssBe khs.ssBH khs.sssB khs.ssssB khs.sCH3 khs.dCH2 khs.ssCH2 khs.tCH khs.dsCH khs.aaCH khs.sssCH khs.ddC khs.tsC khs.dssC khs.aasC khs.aaaC khs.ssssC khs.sNH3 khs.sNH2 khs.ssNH2 khs.dNH khs.ssNH khs.aaNH khs.tN khs.sssNH khs.dsN khs.aaN khs.sssN khs.ddsN khs.aasN khs.ssssN khs.sOH khs.dO khs.ssO khs.aaO khs.sF khs.sSiH3 khs.ssSiH2 khs.sssSiH khs.ssssSi khs.sPH2 khs.ssPH khs.sssP khs.dsssP khs.sssssP khs.sSH khs.dS khs.ssS khs.aaS khs.dssS khs.ddssS khs.sCl khs.sGeH3 khs.ssGeH2 khs.sssGeH khs.ssssGe khs.sAsH2 khs.ssAsH khs.sssAs khs.sssdAs khs.sssssAs khs.sSeH khs.dSe khs.ssSe khs.aaSe khs.dssSe khs.ddssSe khs.sBr khs.sSnH3 khs.ssSnH2 khs.sssSnH khs.ssssSn khs.sI khs.sPbH3 khs.ssPbH2 khs.sssPbH khs.ssssPb Kier1 Kier2 Kier3 HybRatio fragC FMF ECCEN SP.0 SP.1 SP.2 SP.3 SP.4 SP.5 SP.6 SP.7 VP.0 VP.1 VP.2 VP.3 VP.4 VP.5 VP.6 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62,96,134,153,230,247,256,271,296,347,366,405,449,450,460,487,496,505,515,542,549,564,613,686,696,704,750,776,783,792,800,820,841,850,893,898,948,952,954,968,994 +0412_00015 15,20,36,49,55,89,134,210,220,221,224,237,254,255,282,286,292,347,389,416,419,461,470,473,474,504,508,513,549,670,671,727,741,748,772,781,788,830,855,862,883,948,968,982,985 +0412_00016 9,46,134,153,201,207,220,230,247,256,260,271,347,405,407,411,429,442,449,505,515,518,564,586,613,616,646,686,707,725,750,763,779,802,808,820,932,948,954,968,988,994 +0412_00017 13,31,41,75,126,134,199,220,256,260,347,367,388,404,449,465,487,515,518,549,550,564,684,812,815,820,878,892,893,898,915,941,948,954,968,1015 +0412_00018 15,89,96,134,139,145,203,220,221,222,260,381,387,405,419,421,451,487,496,515,516,530,531,546,550,589,613,648,772,824,880,907,916,932,948,958,968,971,988,999,1003,1013 +0412_00019 3,15,35,41,55,70,89,95,110,120,125,134,143,144,146,152,153,192,196,197,211,224,232,237,239,240,244,245,246,252,254,256,260,265,274,279,294,318,341,347,379,383,407,420,421,435,452,457,461,467,494,507,508,509,531,534,540,543,549,555,566,570,573,603,605,607,644,652,658,663,666,670,672,679,696,698,713,716,725,727,744,749,755,767,772,777,794,797,805,813,827,842,846,876,882,886,899,911,914,925,930,948,951,959,964,968,974,983,990,994 +0412_00020 4,15,20,34,42,44,45,55,57,62,66,89,93,123,134,153,180,186,189,192,195,237,245,252,259,294,300,323,335,347,418,471,475,496,497,500,505,508,530,540,597,626,640,662,708,722,772,773,789,874,915,916,925,927,929,930,948,981,985,994 +0412_00021 96,105,134,144,145,181,207,245,246,249,260,319,329,335,343,347,356,387,390,395,405,421,459,487,488,524,526,550,561,569,626,655,659,665,684,687,732,759,812,852,881,936,942,948,968,977,979,987,1011 +0412_00022 16,33,134,153,220,224,230,247,256,260,311,347,375,405,407,449,450,460,487,515,549,564,613,616,625,626,670,686,726,740,795,820,852,893,898,910,922,948,954,968,970,988,994 +0412_00023 4,6,15,20,32,40,42,58,89,115,134,151,182,189,193,201,204,223,245,254,262,267,270,303,328,347,422,431,445,454,456,461,464,477,508,515,534,540,549,550,562,573,612,631,635,636,640,654,691,692,695,705,710,711,728,762,778,794,851,868,870,882,893,908,909,935,938,948,964,968,980,1012 +0412_00024 20,62,94,134,151,153,154,194,220,240,256,295,310,322,340,347,381,405,411,429,437,442,449,471,505,508,513,524,544,564,611,615,629,642,645,663,666,710,722,727,756,763,764,782,808,820,821,823,878,889,897,898,948,954,964,968,984,994,1008 +0412_00025 18,43,69,153,189,256,340,347,363,411,420,442,473,505,649,708,763,795,812,820,842,867,915,943,948,954,994,1008,1022 +0412_00026 57,110,153,203,207,254,347,360,378,396,411,452,505,508,630,637,763,788,790,802,915,944,948,954,994,1023 +0412_00027 15,20,43,89,153,155,210,221,237,265,343,348,349,439,452,473,474,508,539,670,684,727,738,763,772,788,838,852,883,904,915,948,994,1024 +0412_00028 20,62,96,134,145,150,153,158,241,270,293,349,362,421,487,508,550,588,593,616,670,707,727,735,748,787,815,844,915,916,919,938,948,952,968,994,1024 +0412_00029 1,12,15,20,26,39,42,62,87,134,144,153,198,237,300,307,326,345,347,381,391,408,413,415,430,443,461,462,487,497,498,499,508,520,539,544,550,556,670,705,719,727,751,759,762,770,778,781,785,806,812,824,825,826,839,861,865,873,915,936,946,948,963,968,973,994,1012,1016 +0412_00030 15,20,26,33,35,89,124,134,143,153,175,194,223,225,237,245,252,327,347,392,401,442,465,469,478,499,500,508,524,531,544,559,603,656,658,663,676,727,762,771,848,850,852,890,948,957,970,983,1022 +0412_00031 15,19,47,56,96,109,134,144,145,177,180,186,207,208,219,233,245,246,259,266,267,289,316,326,332,338,421,432,461,471,487,508,524,531,550,572,592,612,655,731,773,802,899,943,948,968,977,1023 +0412_00032 16,33,134,153,201,220,224,230,247,256,260,311,347,375,405,407,411,429,442,449,505,515,564,613,616,625,626,670,686,726,740,750,763,795,808,820,852,910,922,948,954,968,970,988,994 +0412_00033 15,20,34,42,43,44,55,62,80,89,91,93,134,146,153,160,186,189,192,195,207,245,259,274,323,347,360,418,496,497,505,508,530,540,546,582,594,597,626,640,707,708,758,776,802,816,834,874,903,915,916,925,940,948,968,994,1002 +0412_00034 15,20,26,35,44,58,78,89,130,131,134,140,143,152,153,175,194,220,225,245,252,255,273,347,357,370,373,401,415,445,456,469,478,499,500,508,531,534,540,582,636,663,689,727,734,762,771,774,850,908,946,948,962 +0412_00035 153,256,304,343,347,382,411,442,505,649,659,679,763,789,795,820,842,915,948,954,994,1022 +0412_00036 15,18,62,86,111,128,134,153,168,217,265,283,290,340,345,346,347,430,432,445,461,468,515,539,606,622,642,719,725,744,753,754,776,778,786,826,867,874,910,938,948,968,973,994,1000,1002,1012 +0412_00037 1,12,15,20,26,42,62,87,134,144,151,152,153,160,194,198,237,238,261,326,347,381,408,413,433,461,462,487,497,498,499,502,508,520,539,550,562,670,705,719,727,751,759,770,778,781,785,806,812,824,825,826,839,844,861,873,915,933,946,948,963,968,973,994,1012 +0412_00038 1,38,45,46,51,80,83,96,109,134,145,153,161,207,230,256,260,267,292,302,311,338,341,347,356,392,405,417,421,487,511,550,575,580,585,587,605,670,686,727,728,760,800,802,812,871,883,946,948,968,979,990 +0412_00039 14,15,20,26,34,57,73,91,134,144,153,220,222,237,240,245,284,316,347,367,426,443,451,461,508,515,520,634,640,652,656,659,674,681,683,685,686,687,718,720,727,767,777,781,784,814,815,841,866,924,939,948,963,968,977,993,994 +0412_00040 5,14,15,67,89,98,116,120,134,137,144,153,172,199,201,213,214,220,237,240,260,264,268,347,402,414,415,451,473,493,494,504,508,512,525,550,656,667,687,694,749,762,772,780,812,831,844,863,909,927,930,938,948,968,977,994,1009 +0412_00041 62,73,75,134,140,153,155,174,197,220,256,260,347,353,363,411,442,449,468,471,498,505,550,558,577,636,653,763,795,812,820,842,851,867,891,915,948,954,968,994,1015 +0412_00042 20,38,96,109,134,144,145,161,206,207,256,260,268,278,286,326,347,421,461,483,487,502,511,515,516,530,550,575,589,605,657,671,714,722,779,802,820,824,866,867,871,877,883,948,968,977,983,1004,1019 +0412_00043 20,26,38,63,89,96,109,134,145,146,161,167,207,215,256,260,274,287,297,321,347,396,401,420,421,452,487,497,499,508,511,515,544,550,555,575,647,686,689,717,726,727,747,781,795,804,807,808,815,835,871,892,909,948,965,968,969 +0412_00044 15,20,26,35,44,58,89,90,131,134,140,143,153,175,194,207,208,220,225,245,252,255,312,347,370,373,401,415,445,456,469,478,491,499,500,508,514,531,534,540,582,636,663,689,727,734,762,771,774,850,872,908,946,948,952,962,968 +0412_00045 58,95,134,138,153,159,193,207,220,254,262,304,305,330,367,392,417,453,502,508,515,516,536,564,617,621,636,644,657,738,790,819,848,937,948,953,968,989,994,995,1014,1023 +0412_00046 20,38,96,109,115,134,144,145,151,153,209,220,223,225,259,260,270,281,295,296,310,321,326,342,343,347,373,377,392,394,405,421,451,487,508,510,511,524,527,550,561,575,595,623,628,635,642,674,686,725,727,729,753,767,776,777,796,823,836,850,863,871,872,897,915,925,944,948,956,968,977,987,1014 +0412_00047 38,51,54,63,77,96,106,109,130,134,144,145,153,161,191,214,256,260,270,274,304,347,349,350,358,361,403,421,459,482,486,487,505,511,515,526,548,550,575,588,626,668,692,725,750,776,781,800,807,812,863,871,896,907,934,948,968,977,994 +0412_00048 1,19,34,96,98,114,134,144,153,155,178,183,209,214,270,274,281,295,347,360,365,366,388,405,430,486,487,493,494,504,550,580,612,616,661,718,725,742,771,780,781,786,791,800,831,842,863,908,914,948,960,968,974,977,1012 +0412_00049 15,20,25,26,35,36,55,62,69,89,93,108,120,134,136,153,163,164,176,179,184,194,198,207,219,220,230,236,238,245,250,254,260,265,266,268,273,274,281,285,294,297,301,313,318,327,341,347,353,355,357,368,370,376,382,391,416,425,438,461,467,473,474,477,485,492,503,508,516,521,534,548,549,552,562,563,569,574,583,601,604,626,631,646,651,655,673,682,697,704,709,726,732,756,761,767,782,786,795,802,805,813,819,825,829,830,834,837,840,848,855,869,883,884,885,887,897,906,914,916,917,918,924,933,934,936,945,947,948,964,968,973,974,978,979,984,994,998,1008,1023 +0412_00050 52,57,119,134,220,249,260,343,347,449,508,522,542,550,616,636,686,699,766,812,903,948,954,968,994 +0412_00051 14,20,65,144,190,243,259,292,347,451,494,508,516,543,550,570,579,598,631,645,649,727,761,787,850,863,913,931,948,970,977,998,1014 +0412_00052 14,20,35,55,61,167,207,243,259,311,347,451,472,484,494,508,516,536,539,548,570,645,727,754,762,787,802,837,838,948,957,970,998 +0412_00053 20,52,62,144,153,240,245,270,287,347,360,413,430,508,513,516,544,557,592,643,655,670,727,739,761,778,830,844,847,872,893,948,970,994 +0412_00054 9,134,220,245,293,398,461,508,513,662,693,766,830,948,968,1016 +0412_00055 20,55,61,115,144,242,243,259,347,395,471,497,508,516,521,568,570,599,617,620,645,654,670,727,781,787,915,948,957,970,996,998,1015 +0412_00056 14,21,57,58,153,157,206,248,262,306,325,347,363,442,451,487,508,549,562,565,621,713,743,753,778,789,915,948,954,994 +0412_00057 20,55,61,111,112,243,259,323,347,508,516,570,604,617,645,655,698,727,762,777,787,915,948,957,970,998,1015 +0412_00058 22,45,57,87,130,146,153,155,162,206,236,325,347,363,442,487,508,512,547,549,565,626,713,789,793,915,948,954,994 +0412_00059 14,20,55,61,106,117,144,153,172,183,243,259,290,347,396,416,451,461,494,508,516,540,570,645,703,727,787,826,879,948,957,970,977,982,998 +0412_00060 20,37,51,91,96,134,140,141,146,148,197,230,278,300,347,350,405,407,482,487,503,506,508,516,549,550,596,609,615,626,662,696,727,786,797,842,872,875,948,968,970 +0412_00061 96,134,139,145,381,421,487,516,530,550,824,907,915,938,968,971,1022 +0412_00062 20,30,57,146,153,347,362,365,412,486,487,508,510,516,549,555,570,574,614,727,762,775,832,850,928,948,954,994,995,998,1022 +0412_00063 4,7,20,30,57,144,175,266,347,365,392,412,486,487,508,510,549,574,599,646,670,675,727,762,775,832,850,948,954,994,995 +0412_00064 20,26,50,68,94,134,194,207,211,219,245,248,255,273,289,317,405,409,417,433,456,487,499,506,508,516,548,550,553,578,579,580,585,605,625,626,662,717,725,727,747,800,802,891,895,928,937,948,955,968 +0412_00065 95,96,134,145,153,256,297,313,332,347,411,421,442,447,468,487,489,505,550,577,635,644,749,763,820,856,868,913,915,948,954,968,994 +0412_00066 20,55,61,68,117,144,146,153,197,236,243,259,288,347,508,516,540,570,571,613,645,684,703,727,764,787,826,854,948,957,970,977,982,997,998 +0412_00067 81,96,134,136,141,146,148,154,207,350,405,422,438,445,472,487,503,506,550,569,589,596,615,662,720,744,773,786,797,800,867,872,883,891,955,968 +0412_00068 20,70,131,134,146,197,220,236,243,260,288,347,367,441,465,466,508,515,516,520,570,624,727,745,775,848,899,948,963,968,970,998,1007,1011 +0412_00069 20,32,43,53,63,75,96,134,146,153,155,162,181,236,243,347,380,408,487,498,508,516,520,550,568,570,648,696,705,719,727,793,830,835,893,937,945,948,958,968,970,994,998,1011 +0412_00070 14,20,32,43,75,96,134,153,157,181,243,245,251,286,347,373,380,408,451,487,508,516,520,522,550,562,570,594,621,650,652,696,705,719,727,835,945,948,968,970,994,998,1008,1011 +0412_00071 14,20,27,70,134,220,236,243,260,288,347,367,441,451,465,466,469,494,508,515,516,520,570,625,727,775,778,792,814,941,948,968,970,998,1011 +0412_00072 18,20,26,42,43,84,89,96,106,134,198,228,243,347,380,408,460,461,487,494,499,503,508,516,520,539,550,570,573,626,657,680,705,724,727,728,735,781,782,871,908,912,936,948,963,968,970,998,1011 +0412_00073 20,39,57,63,128,153,206,207,268,325,333,347,363,379,442,485,487,497,499,508,516,549,565,570,713,727,789,802,847,866,896,915,917,940,948,954,998,1008 +0412_00074 20,115,153,186,220,248,256,339,347,366,416,442,487,508,516,549,570,727,748,769,795,820,915,948,954,957,979,983,998 +0412_00075 96,134,138,145,167,199,203,220,245,249,257,307,335,360,386,405,421,481,487,493,508,513,524,541,550,559,603,689,710,728,730,764,839,864,913,948,968,987 +0412_00076 12,144,150,153,172,256,338,347,382,407,411,442,505,649,659,679,690,731,763,795,820,842,915,948,954,977,993,994,1022 +0412_00077 20,37,144,146,190,197,236,243,259,317,347,474,492,508,516,543,550,570,598,631,645,652,727,787,850,884,948,970,971,977,998,1014 +0412_00078 20,55,61,132,146,197,207,236,243,259,263,289,297,347,484,508,516,517,525,570,645,727,754,762,787,802,837,838,857,948,957,970,998 +0412_00079 5,9,12,13,20,35,39,62,84,94,107,128,134,141,145,148,151,152,153,178,180,183,197,207,225,231,236,262,282,289,314,319,324,347,362,390,396,398,399,445,469,479,480,481,497,508,511,520,529,552,556,608,625,626,638,640,646,704,727,762,773,775,777,778,779,802,826,832,868,912,948,977,994,1017 +0412_00080 20,30,57,194,300,347,365,412,482,486,487,508,510,549,574,652,727,733,737,762,775,832,850,930,948,954,975,994,995 +0412_00081 4,13,15,42,52,74,88,89,93,95,117,134,145,150,151,180,193,199,245,268,298,311,347,384,404,422,442,461,465,490,508,515,534,549,571,575,576,578,606,656,681,683,700,705,716,748,772,778,781,782,786,813,833,858,859,871,892,899,941,948,968,973,1005,1011,1012,1013,1022 +0412_00082 20,37,73,74,109,129,134,141,144,163,165,243,259,260,277,288,330,347,395,456,466,487,490,508,515,516,520,550,570,663,670,685,727,732,781,850,863,868,948,959,961,968,970,998,1011 +0412_00083 20,26,65,117,134,143,144,168,209,220,270,304,330,347,366,380,403,405,508,520,581,584,599,613,670,673,708,727,740,743,799,825,901,948,975,1016 +0412_00084 20,31,53,68,87,96,102,127,134,137,151,153,165,181,188,207,211,241,243,256,294,295,297,347,395,408,411,449,461,487,494,497,502,505,508,516,524,550,596,627,639,705,727,763,771,802,820,826,916,948,954,968,994,1018 +0412_00085 20,130,144,190,193,243,259,306,347,442,508,516,543,550,570,598,631,645,727,787,833,834,850,855,915,948,970,977,995,998,1014,1015 +0412_00086 20,55,61,128,168,207,243,259,347,431,464,484,504,508,516,570,645,681,727,754,756,762,787,802,837,915,945,948,957,970,998,1015 +0412_00087 4,6,13,15,42,52,74,86,89,93,95,119,134,145,148,151,180,193,234,245,268,298,303,318,347,384,394,422,442,461,471,490,508,515,534,542,544,549,556,571,576,578,648,656,681,683,700,705,748,778,786,813,833,858,859,877,886,906,941,948,968,973,1005,1011,1012,1013,1022 +0412_00088 13,15,20,52,134,153,170,175,182,193,220,223,245,261,298,347,367,413,461,480,487,497,508,524,532,539,549,550,575,613,627,641,657,670,679,717,727,758,778,781,798,898,948,968,1001,1008,1012,1018 +0412_00089 20,66,68,74,76,84,108,134,144,146,182,197,198,199,211,227,236,255,272,278,295,327,347,351,386,389,405,461,476,487,508,515,516,531,541,549,550,553,580,585,599,605,613,633,634,647,670,686,721,725,727,772,774,778,805,822,850,939,948,968,992,1017 +0412_00090 20,115,143,144,153,186,220,256,263,278,292,347,376,413,442,455,487,508,533,549,594,670,727,748,768,795,820,850,915,948,954,964,979 +0412_00091 57,76,134,138,180,242,249,260,347,385,417,449,453,487,508,510,549,550,636,637,657,699,771,792,812,942,948,954,968,989,994,1013 +0412_00092 20,49,50,52,74,84,90,96,108,122,134,146,153,181,188,221,236,257,278,280,347,385,405,408,430,439,461,464,476,487,505,508,516,531,549,550,553,613,645,671,679,692,705,727,743,772,778,800,822,833,847,873,916,918,926,947,948,953,968,992 +0412_00093 13,17,20,55,61,115,117,144,153,208,243,259,347,494,508,516,519,540,570,645,703,727,787,789,826,881,915,948,957,970,977,982,998,1015 +0412_00094 8,19,95,96,100,130,134,155,174,207,245,272,418,432,450,478,487,503,508,524,550,603,654,660,662,710,714,716,780,786,797,802,897,948,965,968,1000 +0412_00095 4,13,15,42,44,46,74,88,89,93,95,117,134,150,193,199,245,252,298,311,347,392,404,422,442,461,465,508,515,522,534,549,575,576,578,586,606,630,656,681,683,700,705,716,748,772,778,781,782,786,813,858,863,871,892,899,941,948,968,987,1005,1011,1022 +0412_00096 20,44,93,96,134,142,278,300,329,347,390,414,446,462,467,482,487,508,516,530,541,549,550,560,689,698,722,727,789,820,948,968,970 +0412_00097 13,20,28,49,50,65,74,84,108,134,146,151,178,189,202,206,220,236,257,272,277,278,300,347,400,405,446,452,461,472,508,516,525,531,549,553,567,570,613,671,684,687,701,710,727,762,772,773,778,822,840,845,916,941,948,968,992 +0412_00098 15,16,20,26,49,64,73,86,89,98,122,134,152,153,182,190,207,212,220,230,260,273,304,347,348,370,420,461,487,493,499,508,511,520,524,544,549,563,579,612,626,640,671,680,719,722,727,754,762,767,795,798,802,819,834,848,850,858,874,883,885,886,936,948,959,968,974,986,987,988,989,1007 +0412_00099 20,43,96,134,181,190,207,243,334,347,380,402,408,487,502,508,516,520,550,557,563,570,585,606,705,727,781,802,925,948,968,970,979,998,1008,1011 +0412_00100 15,20,26,42,43,95,134,198,243,279,313,347,380,404,408,461,487,492,499,506,508,516,520,539,550,570,605,606,649,696,705,727,769,781,782,881,948,963,968,970,974,987,998,1011 +0412_00101 1,12,15,20,26,42,43,87,134,198,243,326,347,380,408,413,461,487,498,499,508,516,520,532,539,550,570,705,719,727,759,781,782,785,812,824,839,861,946,948,963,968,970,973,998,1011,1012 +0412_00102 75,134,135,144,245,257,274,284,352,391,405,435,468,479,481,493,504,508,524,548,559,570,603,765,768,830,863,864,915,948,977,997,1015 +0412_00103 20,28,31,49,50,65,68,74,84,90,96,108,134,146,151,168,188,189,211,220,221,236,257,272,278,300,347,380,405,461,487,505,508,516,531,549,550,553,567,568,599,604,613,671,684,687,727,772,778,822,832,840,868,873,887,916,918,941,948,968,992 +0412_00104 4,6,13,15,42,44,46,74,86,89,93,95,119,134,148,193,234,245,252,303,318,347,392,394,404,422,442,461,471,508,515,522,534,542,544,549,556,576,578,586,630,648,656,681,683,700,705,748,778,786,813,858,863,877,886,906,941,948,968,987,1005,1011,1013,1022 +0412_00105 13,14,21,53,57,62,63,64,101,127,134,152,153,207,220,260,266,297,347,367,383,411,433,446,449,451,465,469,494,505,508,512,515,516,544,550,561,570,726,763,802,804,812,948,954,968,994,1002 +0412_00106 43,65,69,153,256,325,333,341,347,382,411,420,442,505,649,659,679,763,795,820,842,915,948,954,994,1022 +0412_00107 13,21,53,57,64,111,127,134,146,148,153,197,207,220,236,260,276,297,321,347,367,383,407,411,433,446,449,465,505,508,515,516,544,550,570,678,726,742,745,763,802,812,873,948,954,968,994,995,1002 +0412_00108 6,15,20,43,63,67,80,96,134,155,223,243,347,380,408,487,508,516,520,545,550,570,577,616,657,705,725,727,739,764,781,855,935,947,948,968,970,998,1011 +0412_00109 20,58,78,96,134,139,145,207,278,347,381,421,487,497,502,508,516,530,549,550,596,659,673,715,723,727,802,848,908,948,968,970 +0412_00110 28,33,53,75,134,193,207,336,399,405,407,516,520,531,563,580,613,615,702,712,735,802,848,886,915,917,918,925,948,953,998,1015 +0412_00111 14,28,58,75,134,153,292,399,405,435,468,516,531,580,600,613,615,654,915,917,918,948,953,994,1000,1015 +0412_00112 15,29,51,89,99,117,134,144,174,210,237,245,258,266,310,327,367,405,445,465,473,508,509,524,570,585,615,670,671,686,725,729,744,761,772,788,836,940,948,957,1012,1024 +0412_00113 20,55,58,97,128,129,153,245,259,270,347,399,410,420,450,492,508,516,517,541,549,596,637,727,772,791,800,835,837,838,902,909,948,954,994,1017 +0412_00114 43,57,69,113,153,189,206,325,347,363,420,442,473,487,508,549,565,708,713,789,847,915,943,948,954,994,1008 +0412_00115 3,9,15,20,26,50,61,89,103,106,119,127,157,161,175,197,203,208,212,214,230,246,255,261,270,277,289,295,298,300,302,315,326,331,338,346,347,352,354,363,367,390,395,398,410,418,449,457,461,471,486,487,490,499,508,536,539,540,548,549,559,561,564,574,592,602,613,626,634,635,656,657,663,665,690,692,702,719,727,749,762,779,782,785,790,813,822,823,850,855,856,866,883,886,905,918,928,930,936,948,964,968,974,982,993,995,1009,1024 +0412_00116 17,20,25,66,74,76,84,108,134,146,153,182,188,190,198,199,217,236,278,281,295,305,314,347,351,405,461,476,487,508,515,516,531,541,549,550,553,580,585,605,613,624,634,647,658,669,686,699,721,725,727,772,778,793,822,850,873,904,948,968,992,994 +0412_00117 15,59,96,134,135,145,153,185,207,229,256,260,310,339,347,374,411,420,421,435,449,468,480,481,487,505,550,575,592,616,636,763,769,812,820,835,901,909,932,948,954,968,987,994 +0412_00118 20,23,32,43,69,75,96,134,153,155,181,222,243,347,380,408,420,487,490,508,516,520,545,550,570,593,696,705,719,727,742,835,868,915,945,948,968,970,994,998,1011 +0412_00119 20,37,70,75,134,136,220,243,260,288,325,347,367,421,441,465,466,508,515,516,520,570,727,775,806,841,915,939,948,968,970,998,1011,1015 +0412_00120 15,57,88,110,134,153,175,177,187,207,245,252,254,299,310,347,360,378,403,411,453,465,505,508,524,529,570,623,634,637,763,773,791,802,809,915,925,948,954,994,1020 +0412_00121 14,28,50,58,134,144,153,168,201,231,237,240,257,347,405,435,468,516,531,549,582,591,613,671,676,714,739,740,778,916,918,948,961,977,994,1000 +0412_00122 20,47,55,72,111,112,144,237,259,273,300,307,323,347,458,508,604,617,620,645,670,698,727,762,770,825,873,915,948,1015,1024 +0412_00123 22,45,87,130,146,153,155,162,236,256,340,347,363,411,442,505,508,547,649,673,684,763,793,795,820,842,867,915,948,954,994,1022 +0412_00124 13,14,153,157,248,256,262,306,340,347,363,411,442,451,505,508,562,621,649,743,753,763,778,795,820,842,867,915,948,954,982,994,1022 +0412_00125 43,69,153,189,220,256,342,347,363,397,420,442,473,487,549,708,748,795,812,820,867,915,943,948,954,994,1008 +0412_00126 20,29,31,53,68,96,102,114,127,134,147,151,165,181,188,207,211,241,243,256,294,295,297,304,347,387,395,408,449,487,494,497,502,508,516,524,549,550,596,705,727,802,820,826,916,948,954,968,1018 +0412_00127 26,32,49,63,100,107,134,153,185,209,220,251,260,347,358,397,445,447,459,499,505,511,515,522,550,559,582,602,649,651,654,662,689,695,710,742,750,797,800,812,948,968,993,994 +0412_00128 20,31,68,96,102,134,151,164,165,181,188,207,211,256,294,295,347,395,408,440,449,461,463,481,487,497,502,508,524,544,549,550,596,705,727,802,820,826,910,948,954,955,968,1018 +0412_00129 13,20,52,60,95,134,153,182,207,220,261,300,308,332,338,347,367,406,407,411,413,480,487,508,549,550,607,670,717,727,781,802,827,832,837,863,896,898,907,948,968,1001 +0412_00130 13,20,52,60,95,134,153,182,207,220,261,300,308,332,338,347,367,406,407,411,413,480,487,508,549,550,607,670,717,727,781,802,827,832,837,863,896,898,907,948,968,1001 +0412_00131 105,133,134,144,158,192,193,220,259,330,367,391,454,460,515,542,550,602,608,659,670,686,732,796,802,819,850,888,948,968,1023 +0412_00132 14,116,134,153,199,205,256,260,347,364,411,429,442,449,451,469,494,505,508,517,550,564,636,687,708,763,808,812,820,824,840,878,948,954,968,994,1023 +0412_00133 9,15,63,89,119,134,135,174,210,223,237,245,258,268,310,347,419,440,442,445,462,473,506,508,515,524,603,652,662,729,744,770,772,788,805,806,857,981,1012,1022 +0412_00134 20,24,49,98,134,136,144,207,217,278,350,508,516,530,536,550,599,647,659,670,720,727,779,802,843,870,883,912,926,948,968,1011 +0412_00135 14,28,33,51,53,58,75,134,153,193,207,292,336,399,405,407,435,468,516,520,531,580,600,613,615,802,848,915,917,918,925,948,953,994,1000,1015 +0412_00136 7,134,154,216,217,220,225,245,298,306,354,379,403,405,425,494,508,515,521,523,542,550,613,622,640,686,773,802,874,905,948,956,958,968,1005 +0412_00137 116,134,138,153,180,199,242,256,260,347,364,385,411,417,429,442,449,453,505,508,550,564,636,637,657,687,763,771,792,808,812,820,942,948,954,968,989,994 +0412_00138 20,52,79,80,97,130,134,138,142,153,173,207,220,242,254,261,304,326,327,331,338,347,349,412,417,453,497,502,508,515,520,596,637,657,713,727,744,797,802,808,812,819,860,876,892,948,968,989,994,1023 +0412_00139 5,8,71,77,95,134,138,144,153,160,193,207,214,254,304,363,375,417,428,453,502,504,508,515,516,657,672,802,819,831,835,883,920,948,968,977,989,994 +0412_00140 20,26,74,78,96,109,134,139,145,153,184,230,260,278,321,347,381,410,421,434,466,487,505,508,515,516,520,530,544,550,611,659,663,673,723,727,781,821,830,840,866,905,913,915,926,948,961,968,970,994 +0412_00141 20,26,74,109,134,181,184,220,230,260,278,296,300,347,373,381,410,466,482,487,508,515,516,520,522,530,541,549,550,611,626,673,686,727,771,781,802,821,840,905,911,915,926,948,961,968,970,999,1022 +0412_00142 66,86,134,153,220,245,256,310,347,405,425,433,442,445,455,487,500,508,524,539,549,592,594,609,748,773,778,780,795,809,811,820,854,876,900,915,947,948,954,1019 +0412_00143 15,88,111,131,134,144,153,175,207,214,232,237,270,281,297,413,444,454,493,504,524,550,558,606,646,647,764,773,780,788,802,831,863,934,948,954,968,974,977,985,989,994,1000 +0412_00144 20,31,39,53,66,68,74,96,98,108,134,146,151,153,182,185,199,211,221,236,241,278,300,316,343,347,351,377,400,405,461,476,487,508,515,516,531,541,549,550,613,634,686,696,719,721,727,772,778,780,820,822,840,850,880,937,945,948,968,980,992 +0412_00145 15,20,26,49,64,71,73,86,89,98,134,153,182,187,190,207,212,220,227,230,245,273,304,333,347,348,370,372,420,461,487,499,508,511,520,524,544,549,563,612,626,640,671,680,719,722,727,754,762,767,795,798,802,819,834,839,848,850,858,864,885,886,894,913,936,948,959,968,974,977,982,986,987,988,989 +0412_00146 20,58,134,136,140,153,190,207,230,257,278,347,455,483,497,502,505,508,515,516,530,549,550,596,602,636,673,690,705,709,715,727,750,774,800,802,857,888,908,912,948,968,970,994 +0412_00147 15,89,111,131,134,144,153,194,207,214,232,260,270,281,290,413,444,456,461,469,493,500,504,524,550,558,632,763,764,773,780,802,831,850,861,863,903,934,948,968,974,977,985,989,994,1000 +0412_00148 59,69,74,86,96,134,135,146,153,220,245,256,257,272,284,314,329,330,345,347,405,422,433,442,455,487,500,508,524,549,550,592,596,603,609,654,665,714,718,746,748,795,820,872,915,917,948,954,968,984 +0412_00149 4,20,38,51,78,83,96,109,134,145,153,161,167,198,227,256,260,267,270,296,347,354,360,418,421,430,487,505,508,511,516,544,550,575,663,727,739,761,800,811,812,871,883,935,943,948,968,970,990,994 +0412_00150 13,20,60,76,119,134,182,207,210,220,253,261,265,300,332,338,347,367,389,406,407,461,480,485,487,508,525,529,549,550,552,589,595,607,654,670,717,727,781,802,807,832,863,896,898,906,948,968 +0412_00151 86,96,134,153,180,210,220,226,245,256,272,344,347,371,390,433,442,448,487,508,524,549,550,603,609,654,658,714,748,795,801,817,820,915,948,954,968,969 +0412_00152 15,26,59,66,68,84,89,134,142,146,153,197,199,231,236,247,260,262,265,304,312,316,347,422,461,473,499,500,505,508,515,516,517,534,539,540,550,562,568,627,678,738,786,812,859,917,948,968,994 +0412_00153 20,70,134,193,207,220,243,260,288,347,360,403,452,466,501,508,515,516,520,570,604,614,644,647,686,695,727,775,779,802,814,870,948,968,970,998,1011 +0412_00154 15,26,32,55,60,62,89,91,120,130,134,144,153,209,212,222,232,254,328,347,350,431,456,461,509,534,544,568,620,652,670,704,711,762,768,772,812,817,829,844,852,908,916,948,977,987,994,1000,1019 +0412_00155 20,96,134,139,145,220,260,381,405,421,451,487,515,516,530,531,550,613,643,648,722,824,880,907,910,916,948,968,971,988,1003,1013 +0412_00156 20,153,198,207,256,264,324,343,347,372,378,398,401,408,479,487,505,508,511,544,549,640,663,701,727,748,752,754,762,777,790,795,800,820,863,915,948,954,967,994 +0412_00157 33,53,75,134,193,207,336,399,405,407,516,520,531,580,613,615,802,848,902,915,917,918,925,948,953,1015 +0412_00158 14,28,58,75,134,144,153,191,237,240,292,399,405,435,468,516,531,580,600,613,615,676,689,714,739,740,915,917,918,948,953,961,977,994,1000,1015 +0412_00159 15,18,26,46,64,69,89,130,132,134,139,153,212,220,229,245,301,326,383,391,440,461,499,506,508,538,553,573,626,630,639,649,672,680,682,713,724,725,754,767,819,835,836,845,848,881,922,936,948,968,974,1001,1004 +0412_00160 59,96,134,138,145,153,180,185,207,242,256,260,310,339,347,374,385,411,417,421,449,453,468,480,487,505,508,550,592,616,636,637,657,763,769,771,792,812,820,901,942,948,954,968,987,989,994 +0412_00161 47,70,96,134,145,153,194,245,256,310,330,347,357,372,374,378,381,405,411,421,429,442,449,452,487,505,508,509,524,530,550,551,564,572,576,599,633,638,659,700,763,784,808,820,821,854,943,948,954,957,968,994 +0412_00162 9,20,49,90,97,98,134,207,220,241,300,330,343,347,350,354,469,490,497,502,508,516,522,540,542,550,559,580,593,596,647,656,686,715,727,739,802,850,909,917,922,948,962,968,970 +0412_00163 23,47,96,118,134,145,153,168,194,216,256,310,319,340,347,405,411,421,422,429,442,446,449,487,500,505,524,542,550,564,572,605,666,734,763,808,820,838,936,943,948,953,954,968,984,994,1005,1011 +0412_00164 7,20,100,115,143,144,153,186,235,244,256,347,411,413,442,505,508,544,612,628,649,663,670,680,727,737,745,748,763,795,820,825,842,915,948,954,992,994,1021,1022 +0412_00165 4,14,28,58,59,62,108,134,142,144,146,153,220,235,236,290,319,341,347,352,359,365,366,389,405,435,459,468,490,508,510,516,531,603,613,670,708,735,746,755,767,778,786,826,849,931,948,969,994,1000,1017 +0412_00166 1,10,15,17,89,103,132,134,182,217,237,245,260,289,301,309,325,353,363,368,394,417,446,452,461,508,515,529,534,554,566,597,626,630,634,640,656,661,668,676,679,683,688,723,762,763,772,775,876,885,927,947,948,968,985,987,1009,1017,1022,1024 +0412_00167 59,69,74,86,96,134,135,146,153,245,256,257,272,284,314,329,330,345,347,405,411,422,433,442,487,500,505,508,524,550,592,596,603,609,633,649,654,665,714,718,746,763,795,820,842,872,915,917,948,954,968,984,994,1022 +0412_00168 57,62,153,197,252,303,334,347,363,368,396,411,442,471,505,508,537,707,763,788,915,948,954,994 +0412_00169 99,134,138,180,199,242,256,260,347,385,417,449,453,487,508,549,550,564,636,637,657,684,687,771,792,812,820,893,898,942,948,954,968,989 +0412_00170 20,62,91,96,114,134,144,145,153,168,207,243,270,330,360,372,421,481,487,508,550,588,591,662,670,674,682,727,731,802,863,937,948,968,977,982 +0412_00171 13,21,31,41,53,57,64,75,126,127,134,153,207,220,260,297,347,367,383,388,404,411,433,446,449,465,505,508,515,516,518,544,550,570,726,763,802,812,892,898,915,941,948,954,968,994,1002,1015 +0412_00172 20,53,61,63,114,134,144,153,220,245,270,281,282,297,306,336,337,374,389,420,458,508,514,515,516,528,550,565,635,670,686,727,748,776,777,783,803,810,814,828,849,874,878,897,912,938,948,968,977,994 +0412_00173 66,96,97,113,131,134,139,145,165,195,220,227,260,374,381,401,405,418,421,451,487,515,516,530,531,550,572,613,648,788,824,871,878,880,907,909,916,948,955,968,971,988,1003,1013 diff --git a/processed_data/0412/0412_fingerprints_ecfp6_isomeric_success.tsv b/processed_data/0412/0412_fingerprints_ecfp6_isomeric_success.tsv new file mode 100644 index 000000000..7d6ce6ab1 --- /dev/null +++ b/processed_data/0412/0412_fingerprints_ecfp6_isomeric_success.tsv @@ -0,0 +1,174 @@ +id bits.on +0412_00001 20,57,125,214,241,347,370,487,508,516,549,678,727,762,884,893,911,915,948,954,960,1009,1015 +0412_00002 20,21,44,94,108,126,144,153,273,304,336,366,480,508,516,530,626,670,727,752,771,843,948,1000,1005 +0412_00003 57,338,346,347,425,481,487,508,549,678,807,915,948,954,955,1015 +0412_00004 15,62,80,81,87,110,116,119,132,134,153,195,208,220,245,259,272,385,393,398,399,405,426,439,487,508,524,539,550,568,571,585,618,623,624,625,628,642,662,676,725,794,805,806,825,829,843,850,926,948,968 +0412_00005 20,57,115,153,206,248,282,339,347,366,383,416,442,487,508,516,549,570,672,713,727,789,915,948,954,983,987,998 +0412_00006 20,96,134,145,153,167,174,207,256,324,347,378,408,421,467,487,505,508,544,549,550,601,624,631,647,663,709,722,727,746,748,751,781,795,820,863,915,918,948,954,968,994 +0412_00007 153,175,256,269,347,411,429,505,544,564,694,763,820,847,856,948,954,994 +0412_00008 20,31,55,68,96,101,129,134,144,153,181,182,211,220,223,259,260,266,287,300,334,336,347,367,381,408,426,482,487,500,508,516,517,549,550,600,606,651,696,705,710,718,719,725,727,748,767,769,800,850,945,948,955,968,993 +0412_00009 15,20,43,62,153,158,265,349,508,670,707,727,735,748,778,787,838,844,915,916,919,948,994,1024 +0412_00010 26,38,96,97,101,109,134,139,145,156,161,205,227,236,245,256,260,267,347,348,381,403,421,461,466,467,481,487,494,499,508,511,516,521,524,530,540,550,575,644,693,707,757,794,812,871,883,948,963,966,968,970,1008,1015 +0412_00011 1,15,20,26,34,35,43,44,58,80,89,90,103,131,134,153,171,207,218,220,223,245,270,285,300,312,347,349,367,373,401,417,452,491,499,508,514,531,533,534,540,549,627,636,656,680,689,692,727,728,732,762,774,801,818,820,850,872,939,946,948,949,952,968,1003 +0412_00012 45,96,101,108,134,153,183,207,230,256,347,393,405,411,429,442,449,484,487,494,505,550,564,580,613,658,682,683,686,725,743,750,763,773,791,795,808,820,910,948,954,968,994,1012,1015 +0412_00013 13,20,26,42,60,62,95,96,134,145,153,182,207,220,257,261,270,300,308,332,338,347,367,406,407,411,413,421,432,480,487,508,522,549,550,588,607,670,702,727,781,802,827,832,863,896,898,901,948,968 +0412_00014 62,96,134,153,230,247,256,271,296,347,366,405,449,450,460,487,496,505,515,542,549,564,613,686,696,704,750,776,783,792,800,820,841,850,893,898,948,952,954,968,994 +0412_00015 15,20,36,49,55,89,134,210,220,221,224,237,254,255,282,286,292,347,389,416,419,461,470,473,474,504,508,513,549,670,671,727,741,748,772,781,788,830,855,862,883,948,968,982,985 +0412_00016 9,46,134,153,201,207,220,230,247,256,260,271,347,405,407,411,429,442,449,505,515,518,564,586,613,616,646,686,707,725,750,763,779,802,808,820,932,948,954,968,988,994 +0412_00017 13,31,41,75,126,134,199,220,256,260,347,367,388,404,449,465,487,515,518,549,550,564,684,812,815,820,878,892,893,898,915,941,948,954,968,1015 +0412_00018 15,89,96,134,139,145,203,220,221,222,260,381,387,405,419,421,451,487,496,515,516,530,531,546,550,589,613,648,772,824,880,907,916,932,948,958,968,971,988,999,1003,1013 +0412_00019 3,15,18,23,42,46,47,72,89,100,110,116,129,134,139,144,146,153,154,159,165,167,171,174,195,200,202,203,211,215,216,237,239,244,245,254,257,260,279,283,299,300,318,320,325,329,335,345,347,361,382,383,403,409,414,420,423,461,467,486,493,495,504,508,534,540,549,566,568,573,575,577,621,634,651,659,663,670,691,696,707,730,734,755,760,767,772,773,787,797,827,864,871,875,887,890,901,904,911,948,964,968,974,979,990,994,995,1008,1013 +0412_00020 4,15,20,34,42,44,45,55,57,62,66,89,93,123,134,153,180,186,189,192,195,237,245,252,259,294,300,323,335,347,418,471,475,496,497,500,505,508,530,540,597,626,640,662,708,722,772,773,789,874,915,916,925,927,929,930,948,981,985,994 +0412_00021 96,105,134,144,145,181,207,245,246,249,260,319,329,335,343,347,356,387,390,395,405,421,459,487,488,524,526,550,561,569,626,655,659,665,684,687,732,759,812,852,881,936,942,948,968,977,979,987,1011 +0412_00022 16,33,134,153,220,224,230,247,256,260,311,347,375,405,407,449,450,460,487,515,549,564,613,616,625,626,670,686,726,740,795,820,852,893,898,910,922,948,954,968,970,988,994 +0412_00023 4,6,9,15,20,40,42,49,58,89,115,134,151,173,189,193,245,328,347,351,422,445,454,456,461,477,508,515,526,532,534,539,540,547,549,550,564,573,631,636,640,654,691,695,705,708,711,720,728,747,749,762,773,778,834,852,868,878,882,893,908,938,948,967,968,978,980,983,985,1012,1017 +0412_00024 20,62,94,134,151,153,154,194,220,240,256,295,310,322,340,347,381,405,411,429,437,442,449,471,505,508,513,524,544,564,611,615,629,642,645,663,666,710,722,727,756,763,764,782,808,820,821,823,878,889,897,898,948,954,964,968,984,994,1008 +0412_00025 18,43,69,153,189,256,340,347,363,411,420,442,473,505,649,708,763,795,812,820,842,867,915,943,948,954,994,1008,1022 +0412_00026 57,110,153,203,207,254,347,360,378,396,411,452,505,508,630,637,763,788,790,802,915,944,948,954,994,1023 +0412_00027 15,20,43,89,153,155,210,221,237,265,343,348,349,439,452,473,474,508,539,670,684,727,738,763,772,788,838,852,883,904,915,948,994,1024 +0412_00028 20,62,96,134,145,150,153,158,241,270,293,349,362,421,487,508,550,588,593,616,670,707,727,735,748,787,815,844,915,916,919,938,948,952,968,994,1024 +0412_00029 1,12,15,20,26,39,42,62,87,134,144,153,198,237,300,307,326,345,347,381,391,408,413,415,430,443,461,462,487,497,498,499,508,520,539,544,550,556,670,705,719,727,751,759,762,770,778,781,785,806,812,824,825,826,839,861,865,873,915,936,946,948,963,968,973,994,1012,1016 +0412_00030 15,20,26,33,35,89,124,134,143,153,175,194,223,225,237,245,252,327,347,392,401,442,465,469,478,499,500,508,524,531,544,559,603,656,658,663,676,727,762,771,848,850,852,890,948,957,970,983,1022 +0412_00031 15,19,47,56,96,109,134,144,145,177,180,186,207,208,219,233,245,246,259,266,267,289,316,326,332,338,421,432,461,471,487,508,524,531,550,572,592,612,655,731,773,802,899,943,948,968,977,1023 +0412_00032 16,33,134,153,201,220,224,230,247,256,260,311,347,375,405,407,411,429,442,449,505,515,564,613,616,625,626,670,686,726,740,750,763,795,808,820,852,910,922,948,954,968,970,988,994 +0412_00033 15,20,34,42,43,44,55,62,80,89,91,93,134,146,153,160,186,189,192,195,207,245,259,274,323,347,360,418,496,497,505,508,530,540,546,582,594,597,626,640,707,708,758,776,802,816,834,874,903,915,916,925,940,948,968,994,1002 +0412_00034 15,20,26,34,35,44,58,78,89,103,130,131,134,140,152,153,175,217,220,245,254,255,273,347,357,370,373,401,445,456,487,499,508,527,531,534,540,636,663,689,714,727,762,774,801,818,850,908,939,946,948,949,962 +0412_00035 153,256,304,343,347,382,411,442,505,649,659,679,763,789,795,820,842,915,948,954,994,1022 +0412_00036 15,18,62,86,111,128,134,153,168,217,265,283,290,340,345,346,347,430,432,445,461,468,515,539,606,622,642,719,725,744,753,754,776,778,786,826,867,874,910,938,948,968,973,994,1000,1002,1012 +0412_00037 1,12,15,20,26,42,62,87,134,144,151,152,153,160,194,198,237,238,261,326,347,381,408,413,433,461,462,487,497,498,499,502,508,520,539,550,562,670,705,719,727,751,759,770,778,781,785,806,812,824,825,826,839,844,861,873,915,933,946,948,963,968,973,994,1012 +0412_00038 1,38,45,46,51,80,83,96,109,134,145,153,161,207,230,256,260,267,292,302,311,338,341,347,356,392,405,417,421,487,511,550,575,580,585,587,605,670,686,727,728,760,800,802,812,871,883,946,948,968,979,990 +0412_00039 14,15,20,26,34,57,73,91,134,144,153,220,222,237,240,245,284,316,347,367,426,443,451,461,508,515,520,634,640,652,656,659,674,681,683,685,686,687,718,720,727,767,777,781,784,814,815,841,866,924,939,948,963,968,977,993,994 +0412_00040 5,14,15,67,89,98,116,120,134,137,144,153,172,199,201,213,214,220,237,240,260,264,268,347,402,414,415,451,473,493,494,504,508,512,525,550,656,667,687,694,749,762,772,780,812,831,844,863,909,927,930,938,948,968,977,994,1009 +0412_00041 62,73,75,134,140,153,155,174,197,220,256,260,347,353,363,411,442,449,468,471,498,505,550,558,577,636,653,763,795,812,820,842,851,867,891,915,948,954,968,994,1015 +0412_00042 20,38,96,109,134,144,145,161,206,207,256,260,268,278,286,326,347,421,461,483,487,502,511,515,516,530,550,575,589,605,657,671,714,722,779,802,820,824,866,867,871,877,883,948,968,977,983,1004,1019 +0412_00043 20,26,38,63,89,96,109,134,145,146,161,167,207,215,256,260,274,287,297,321,347,396,401,420,421,452,487,497,499,508,511,515,544,550,555,575,647,686,689,717,726,727,747,781,795,804,807,808,815,835,871,892,909,948,965,968,969 +0412_00044 15,20,26,34,35,43,44,58,80,89,90,103,131,134,153,175,207,220,245,254,270,312,347,349,373,401,417,452,491,499,508,514,527,531,533,534,540,627,636,656,663,680,689,714,727,762,774,801,818,820,850,872,939,946,948,949,952,968,1003 +0412_00045 58,95,134,138,153,159,193,207,220,254,262,304,305,330,367,392,417,453,502,508,515,516,536,564,617,621,636,644,657,738,790,819,848,937,948,953,968,989,994,995,1014,1023 +0412_00046 20,38,96,109,115,134,144,145,151,153,209,220,223,225,259,260,270,281,295,296,310,321,326,342,343,347,373,377,392,394,405,421,451,487,508,510,511,524,527,550,561,575,595,623,628,635,642,674,686,725,727,729,753,767,776,777,796,823,836,850,863,871,872,897,915,925,944,948,956,968,977,987,1014 +0412_00047 38,51,54,63,77,96,106,109,130,134,144,145,153,161,191,214,256,260,270,274,304,347,349,350,358,361,403,421,459,482,486,487,505,511,515,526,548,550,575,588,626,668,692,725,750,776,781,800,807,812,863,871,896,907,934,948,968,977,994 +0412_00048 1,19,34,96,98,114,134,144,153,155,178,183,209,214,270,274,281,295,347,360,365,366,388,405,430,486,487,493,494,504,550,580,612,616,661,718,725,742,771,780,781,786,791,800,831,842,863,908,914,948,960,968,974,977,1012 +0412_00049 2,15,16,17,20,23,24,25,26,30,36,42,44,51,54,86,89,110,134,139,140,144,146,153,163,174,176,198,200,207,211,220,223,230,236,238,242,243,245,254,260,268,274,275,280,295,308,313,318,325,345,347,352,359,371,382,425,426,437,444,452,459,461,467,473,480,485,492,494,508,516,526,534,536,549,551,552,557,562,569,572,574,601,606,609,626,641,653,655,667,673,704,707,713,762,767,771,782,785,786,791,795,798,802,805,810,812,819,829,834,845,855,856,858,884,885,889,906,914,917,921,925,928,936,945,948,952,954,962,964,968,973,974,994,997,998,1008 +0412_00050 52,57,119,134,220,249,260,343,347,449,508,522,542,550,616,636,686,699,766,812,903,948,954,968,994 +0412_00051 14,20,65,144,190,243,259,292,347,451,494,508,516,543,550,570,579,598,631,645,649,727,761,787,850,863,913,931,948,970,977,998,1014 +0412_00052 14,20,35,55,61,167,207,243,259,311,347,451,472,484,494,508,516,536,539,548,570,645,727,754,762,787,802,837,838,948,957,970,998 +0412_00053 20,52,62,144,153,240,245,270,287,347,360,413,430,508,513,516,544,557,592,643,655,670,727,739,761,778,830,844,847,872,893,948,970,994 +0412_00054 9,134,220,245,293,398,461,508,513,662,693,766,830,948,968,1016 +0412_00055 20,55,61,115,144,242,243,259,347,395,471,497,508,516,521,568,570,599,617,620,645,654,670,727,781,787,915,948,957,970,996,998,1015 +0412_00056 14,21,57,58,153,157,206,248,262,306,325,347,363,442,451,487,508,549,562,565,621,713,743,753,778,789,915,948,954,994 +0412_00057 20,55,61,111,112,243,259,323,347,508,516,570,604,617,645,655,698,727,762,777,787,915,948,957,970,998,1015 +0412_00058 22,45,57,87,130,146,153,155,162,206,236,325,347,363,442,487,508,512,547,549,565,626,713,789,793,915,948,954,994 +0412_00059 14,20,55,61,106,117,144,153,172,183,243,259,290,347,396,416,451,461,494,508,516,540,570,645,703,727,787,826,879,948,957,970,977,982,998 +0412_00060 20,37,51,91,96,134,140,141,146,148,197,230,278,300,347,350,405,407,482,487,503,506,508,516,549,550,596,609,615,626,662,696,727,786,797,842,872,875,948,968,970 +0412_00061 96,134,139,145,381,421,487,516,530,550,824,907,915,938,968,971,1022 +0412_00062 20,30,57,146,153,347,362,365,412,486,487,508,510,516,549,555,570,574,614,727,762,775,832,850,928,948,954,994,995,998,1022 +0412_00063 4,7,20,30,57,144,175,266,347,365,392,412,486,487,508,510,549,574,599,646,670,675,727,762,775,832,850,948,954,994,995 +0412_00064 20,26,50,68,94,134,194,207,211,219,245,248,255,273,289,317,405,409,417,433,456,487,499,506,508,516,548,550,553,578,579,580,585,605,625,626,662,717,725,727,747,800,802,891,895,928,937,948,955,968 +0412_00065 95,96,134,145,153,256,297,313,332,347,411,421,442,447,468,487,489,505,550,577,635,644,749,763,820,856,868,913,915,948,954,968,994 +0412_00066 20,55,61,68,117,144,146,153,197,236,243,259,288,347,508,516,540,570,571,613,645,684,703,727,764,787,826,854,948,957,970,977,982,997,998 +0412_00067 81,96,134,136,141,146,148,154,207,350,405,422,438,445,472,487,503,506,550,569,589,596,615,662,720,744,773,786,797,800,867,872,883,891,955,968 +0412_00068 20,70,131,134,146,197,220,236,243,260,288,347,367,441,465,466,508,515,516,520,570,624,727,745,775,848,899,948,963,968,970,998,1007,1011 +0412_00069 20,32,43,53,63,75,96,134,146,153,155,162,181,236,243,347,380,408,487,498,508,516,520,550,568,570,648,696,705,719,727,793,830,835,893,937,945,948,958,968,970,994,998,1011 +0412_00070 14,20,32,43,75,96,134,153,157,181,243,245,251,286,347,373,380,408,451,487,508,516,520,522,550,562,570,594,621,650,652,696,705,719,727,835,945,948,968,970,994,998,1008,1011 +0412_00071 14,20,27,70,134,220,236,243,260,288,347,367,441,451,465,466,469,494,508,515,516,520,570,625,727,775,778,792,814,941,948,968,970,998,1011 +0412_00072 18,20,26,42,43,84,89,96,106,134,198,228,243,347,380,408,460,461,487,494,499,503,508,516,520,539,550,570,573,626,657,680,705,724,727,728,735,781,782,871,908,912,936,948,963,968,970,998,1011 +0412_00073 20,39,57,63,128,153,206,207,268,325,333,347,363,379,442,485,487,497,499,508,516,549,565,570,713,727,789,802,847,866,896,915,917,940,948,954,998,1008 +0412_00074 20,115,153,186,220,248,256,339,347,366,416,442,487,508,516,549,570,727,748,769,795,820,915,948,954,957,979,983,998 +0412_00075 96,134,138,145,167,199,203,220,245,249,257,307,335,360,386,405,421,481,487,493,508,513,524,541,550,559,603,689,710,728,730,764,839,864,913,948,968,987 +0412_00076 12,144,150,153,172,256,338,347,382,407,411,442,505,649,659,679,690,731,763,795,820,842,915,948,954,977,993,994,1022 +0412_00077 20,37,144,146,190,197,236,243,259,317,347,474,492,508,516,543,550,570,598,631,645,652,727,787,850,884,948,970,971,977,998,1014 +0412_00078 20,55,61,132,146,197,207,236,243,259,263,289,297,347,484,508,516,517,525,570,645,727,754,762,787,802,837,838,857,948,957,970,998 +0412_00079 10,13,20,39,62,70,76,94,107,129,134,141,145,148,153,180,183,184,192,206,207,225,231,262,277,282,290,297,347,362,390,399,410,434,436,445,467,478,480,481,483,490,493,495,497,508,511,517,529,552,556,577,579,586,596,625,626,640,644,724,727,766,773,775,778,779,802,826,832,833,948,963,994,1015,1017 +0412_00080 20,30,57,194,300,347,365,412,482,486,487,508,510,549,574,652,727,733,737,762,775,832,850,930,948,954,975,994,995 +0412_00081 4,9,13,15,42,52,55,74,82,89,93,95,134,145,151,180,193,245,268,298,347,384,413,422,442,457,461,490,508,515,534,549,571,575,576,578,598,637,656,681,683,686,700,705,748,772,778,781,782,786,796,813,833,858,859,927,937,941,948,964,968,973,1005,1011,1012,1013,1022 +0412_00082 20,37,73,74,109,129,134,141,144,163,165,243,259,260,277,288,330,347,395,456,466,487,490,508,515,516,520,550,570,663,670,685,727,732,781,850,863,868,948,959,961,968,970,998,1011 +0412_00083 20,26,65,117,134,143,144,168,209,220,270,304,330,347,366,380,403,405,508,520,581,584,599,613,670,673,708,727,740,743,799,825,901,948,975,1016 +0412_00084 20,31,53,68,87,96,102,127,134,137,151,153,165,181,188,207,211,241,243,256,294,295,297,347,395,408,411,449,461,487,494,497,502,505,508,516,524,550,596,627,639,705,727,763,771,802,820,826,916,948,954,968,994,1018 +0412_00085 20,130,144,190,193,243,259,306,347,442,508,516,543,550,570,598,631,645,727,787,833,834,850,855,915,948,970,977,995,998,1014,1015 +0412_00086 20,55,61,128,168,207,243,259,347,431,464,484,504,508,516,570,645,681,727,754,756,762,787,802,837,915,945,948,957,970,998,1015 +0412_00087 4,6,13,15,42,52,74,86,89,93,95,119,134,145,148,151,180,193,234,245,268,298,303,318,347,384,394,422,442,461,471,490,508,515,534,542,544,549,556,571,576,578,648,656,681,683,700,705,748,778,786,813,833,858,859,877,886,906,941,948,968,973,1005,1011,1012,1013,1022 +0412_00088 13,15,20,52,134,153,170,175,182,193,220,223,245,261,298,347,367,413,461,480,487,497,508,524,532,539,549,550,575,613,627,641,657,670,679,717,727,758,778,781,798,898,948,968,1001,1008,1012,1018 +0412_00089 20,66,68,74,76,84,108,134,144,146,182,197,198,199,211,227,236,255,272,278,295,327,347,351,386,389,405,461,476,487,508,515,516,531,541,549,550,553,580,585,599,605,613,633,634,647,670,686,721,725,727,772,774,778,805,822,850,939,948,968,992,1017 +0412_00090 20,115,143,144,153,186,220,256,263,278,292,347,376,413,442,455,487,508,533,549,594,670,727,748,768,795,820,850,915,948,954,964,979 +0412_00091 57,76,134,138,180,242,249,260,347,385,417,449,453,487,508,510,549,550,636,637,657,699,771,792,812,942,948,954,968,989,994,1013 +0412_00092 20,49,50,52,74,84,90,96,108,122,134,146,153,181,188,221,236,257,278,280,347,385,405,408,430,439,461,464,476,487,505,508,516,531,549,550,553,613,645,671,679,692,705,727,743,772,778,800,822,833,847,873,916,918,926,947,948,953,968,992 +0412_00093 13,17,20,55,61,115,117,144,153,208,243,259,347,494,508,516,519,540,570,645,703,727,787,789,826,881,915,948,957,970,977,982,998,1015 +0412_00094 8,19,95,96,100,130,134,155,174,207,245,272,418,432,450,478,487,503,508,524,550,603,654,660,662,710,714,716,780,786,797,802,897,948,965,968,1000 +0412_00095 4,9,13,15,42,44,46,55,74,82,89,93,95,134,193,245,252,298,347,392,404,413,422,442,457,461,508,515,522,534,549,575,576,578,586,598,630,637,656,681,683,686,700,705,748,772,778,781,782,786,796,813,858,863,927,937,941,948,964,968,987,1005,1011,1022 +0412_00096 20,44,93,96,134,142,278,300,329,347,390,414,446,462,467,482,487,508,516,530,541,549,550,560,689,698,722,727,789,820,948,968,970 +0412_00097 13,20,28,49,50,65,74,84,108,134,146,151,178,189,202,206,220,236,257,272,277,278,300,347,400,405,446,452,461,472,508,516,525,531,549,553,567,570,613,671,684,687,701,710,727,762,772,773,778,822,840,845,916,941,948,968,992 +0412_00098 2,7,15,20,26,49,89,134,146,153,158,167,206,207,212,220,221,226,283,317,347,348,371,374,393,413,418,420,461,476,492,499,508,511,526,544,556,563,606,612,626,636,640,719,727,744,748,762,767,794,795,802,819,825,832,834,860,871,880,883,885,886,919,936,948,953,959,968,974,985,989,1003 +0412_00099 20,43,96,134,181,190,207,243,334,347,380,402,408,487,502,508,516,520,550,557,563,570,585,606,705,727,781,802,925,948,968,970,979,998,1008,1011 +0412_00100 15,20,26,42,43,95,134,198,243,279,313,347,380,404,408,461,487,492,499,506,508,516,520,539,550,570,605,606,649,696,705,727,769,781,782,881,948,963,968,970,974,987,998,1011 +0412_00101 1,12,15,20,26,42,43,87,134,198,243,326,347,380,408,413,461,487,498,499,508,516,520,532,539,550,570,705,719,727,759,781,782,785,812,824,839,861,946,948,963,968,970,973,998,1011,1012 +0412_00102 75,134,135,144,245,257,274,284,352,391,405,435,468,479,481,493,504,508,524,548,559,570,603,765,768,830,863,864,915,948,977,997,1015 +0412_00103 20,28,31,49,50,65,68,74,84,90,96,108,134,146,151,168,188,189,211,220,221,236,257,272,278,300,347,380,405,461,487,505,508,516,531,549,550,553,567,568,599,604,613,671,684,687,727,772,778,822,832,840,868,873,887,916,918,941,948,968,992 +0412_00104 4,13,15,42,44,46,74,89,93,95,114,119,134,193,226,234,238,245,252,318,347,392,404,422,425,435,442,443,461,471,485,508,515,516,522,534,549,576,578,586,630,656,681,683,700,704,705,747,748,778,786,813,858,863,877,941,948,968,987,999,1001,1005,1011,1022 +0412_00105 13,14,21,53,57,62,63,64,101,127,134,152,153,207,220,260,266,297,347,367,383,411,433,446,449,451,465,469,494,505,508,512,515,516,544,550,561,570,726,763,802,804,812,948,954,968,994,1002 +0412_00106 43,65,69,153,256,325,333,341,347,382,411,420,442,505,649,659,679,763,795,820,842,915,948,954,994,1022 +0412_00107 13,21,53,57,64,111,127,134,146,148,153,197,207,220,236,260,276,297,321,347,367,383,407,411,433,446,449,465,505,508,515,516,544,550,570,678,726,742,745,763,802,812,873,948,954,968,994,995,1002 +0412_00108 6,15,20,43,63,67,80,96,134,155,223,243,347,380,408,487,508,516,520,545,550,570,577,616,657,705,725,727,739,764,781,855,935,947,948,968,970,998,1011 +0412_00109 20,58,78,96,134,139,145,207,278,347,381,421,487,497,502,508,516,530,549,550,596,659,673,715,723,727,802,848,908,948,968,970 +0412_00110 28,33,53,75,134,193,207,336,399,405,407,516,520,531,563,580,613,615,702,712,735,802,848,886,915,917,918,925,948,953,998,1015 +0412_00111 14,28,58,75,134,153,292,399,405,435,468,516,531,580,600,613,615,654,915,917,918,948,953,994,1000,1015 +0412_00112 15,29,51,89,99,117,134,144,174,210,237,245,258,266,310,327,367,405,445,465,473,508,509,524,570,585,615,670,671,686,725,729,744,761,772,788,836,940,948,957,1012,1024 +0412_00113 20,55,58,97,128,129,153,245,259,270,347,399,410,420,450,492,508,516,517,541,549,596,637,727,772,791,800,835,837,838,902,909,948,954,994,1017 +0412_00114 43,57,69,113,153,189,206,325,347,363,420,442,473,487,508,549,565,708,713,789,847,915,943,948,954,994,1008 +0412_00115 4,15,20,21,26,31,35,37,54,61,89,103,119,123,129,139,175,176,188,203,204,212,217,230,261,271,282,300,302,315,346,347,349,354,366,367,374,379,380,389,390,408,410,420,429,449,461,471,490,499,508,532,539,540,549,567,574,586,613,614,623,624,625,626,634,635,647,656,657,663,669,681,692,702,719,727,729,736,741,749,762,779,782,785,795,812,819,822,839,843,850,855,856,886,889,907,919,930,936,938,948,958,964,968,974,982,989,997,1007,1009,1014 +0412_00116 17,20,25,66,74,76,84,108,134,146,153,182,188,190,198,199,217,236,278,281,295,305,314,347,351,405,461,476,487,508,515,516,531,541,549,550,553,580,585,605,613,624,634,647,658,669,686,699,721,725,727,772,778,793,822,850,873,904,948,968,992,994 +0412_00117 15,59,96,134,135,145,153,185,207,229,256,260,310,339,347,374,411,420,421,435,449,468,480,481,487,505,550,575,592,616,636,763,769,812,820,835,901,909,932,948,954,968,987,994 +0412_00118 20,23,32,43,69,75,96,134,153,155,181,222,243,347,380,408,420,487,490,508,516,520,545,550,570,593,696,705,719,727,742,835,868,915,945,948,968,970,994,998,1011 +0412_00119 20,37,70,75,134,136,220,243,260,288,325,347,367,421,441,465,466,508,515,516,520,570,727,775,806,841,915,939,948,968,970,998,1011,1015 +0412_00120 15,57,88,110,134,153,175,177,187,207,245,252,254,299,310,347,360,378,403,411,453,465,505,508,524,529,570,623,634,637,763,773,791,802,809,915,925,948,954,994,1020 +0412_00121 14,28,50,58,134,144,153,168,201,231,237,240,257,347,405,435,468,516,531,549,582,591,613,671,676,714,739,740,778,916,918,948,961,977,994,1000 +0412_00122 20,47,55,72,111,112,144,237,259,273,300,307,323,347,458,508,604,617,620,645,670,698,727,762,770,825,873,915,948,1015,1024 +0412_00123 22,45,87,130,146,153,155,162,236,256,340,347,363,411,442,505,508,547,649,673,684,763,793,795,820,842,867,915,948,954,994,1022 +0412_00124 13,14,153,157,248,256,262,306,340,347,363,411,442,451,505,508,562,621,649,743,753,763,778,795,820,842,867,915,948,954,982,994,1022 +0412_00125 43,69,153,189,220,256,342,347,363,397,420,442,473,487,549,708,748,795,812,820,867,915,943,948,954,994,1008 +0412_00126 20,29,31,53,68,96,102,114,127,134,147,151,165,181,188,207,211,241,243,256,294,295,297,304,347,387,395,408,449,487,494,497,502,508,516,524,549,550,596,705,727,802,820,826,916,948,954,968,1018 +0412_00127 26,32,49,63,100,107,134,153,185,209,220,251,260,347,358,397,445,447,459,499,505,511,515,522,550,559,582,602,649,651,654,662,689,695,710,742,750,797,800,812,948,968,993,994 +0412_00128 20,31,68,96,102,134,151,164,165,181,188,207,211,256,294,295,347,395,408,440,449,461,463,481,487,497,502,508,524,544,549,550,596,705,727,802,820,826,910,948,954,955,968,1018 +0412_00129 13,20,52,60,95,134,153,182,207,220,261,300,308,332,338,347,367,406,407,411,413,480,487,508,549,550,607,670,717,727,781,802,827,832,837,863,896,898,907,948,968,1001 +0412_00130 13,20,52,60,70,134,153,177,182,207,220,261,300,338,347,354,367,413,450,480,487,508,549,550,670,717,727,733,773,778,781,802,827,832,863,895,896,898,907,948,949,968,1001 +0412_00131 105,133,134,144,158,192,193,220,259,330,367,391,454,460,515,542,550,602,608,659,670,686,732,796,802,819,850,888,948,968,1023 +0412_00132 14,116,134,153,199,205,256,260,347,364,411,429,442,449,451,469,494,505,508,517,550,564,636,687,708,763,808,812,820,824,840,878,948,954,968,994,1023 +0412_00133 9,15,63,89,119,134,135,174,210,223,237,245,258,268,310,347,419,440,442,445,462,473,506,508,515,524,603,652,662,729,744,770,772,788,805,806,857,981,1012,1022 +0412_00134 20,24,49,98,134,136,144,207,217,278,350,508,516,530,536,550,599,647,659,670,720,727,779,802,843,870,883,912,926,948,968,1011 +0412_00135 14,28,33,51,53,58,75,134,153,193,207,292,336,399,405,407,435,468,516,520,531,580,600,613,615,802,848,915,917,918,925,948,953,994,1000,1015 +0412_00136 7,134,154,216,217,220,225,245,298,306,354,379,403,405,425,494,508,515,521,523,542,550,613,622,640,686,773,802,874,905,948,956,958,968,1005 +0412_00137 116,134,138,153,180,199,242,256,260,347,364,385,411,417,429,442,449,453,505,508,550,564,636,637,657,687,763,771,792,808,812,820,942,948,954,968,989,994 +0412_00138 20,52,79,80,97,130,134,138,142,153,173,207,220,242,254,261,304,326,327,331,338,347,349,412,417,453,497,502,508,515,520,596,637,657,713,727,744,797,802,808,812,819,860,876,892,948,968,989,994,1023 +0412_00139 5,8,71,77,95,134,138,144,153,160,193,207,214,254,304,363,375,417,428,453,502,504,508,515,516,657,672,802,819,831,835,883,920,948,968,977,989,994 +0412_00140 20,26,74,78,96,109,134,139,145,153,184,230,260,278,321,347,381,410,421,434,466,487,505,508,515,516,520,530,544,550,611,659,663,673,723,727,781,821,830,840,866,905,913,915,926,948,961,968,970,994 +0412_00141 20,26,74,109,134,181,184,220,230,260,278,296,300,347,373,381,410,466,482,487,508,515,516,520,522,530,541,549,550,611,626,673,686,727,771,781,802,821,840,905,911,915,926,948,961,968,970,999,1022 +0412_00142 66,86,134,153,220,245,256,310,347,405,425,433,442,445,455,487,500,508,524,539,549,592,594,609,748,773,778,780,795,809,811,820,854,876,900,915,947,948,954,1019 +0412_00143 15,88,111,131,134,144,153,175,207,214,232,237,270,281,297,413,444,454,493,504,524,550,558,606,646,647,764,773,780,788,802,831,863,934,948,954,968,974,977,985,989,994,1000 +0412_00144 20,31,39,53,66,68,74,96,98,108,134,146,151,153,182,185,199,211,221,236,241,278,300,316,343,347,351,377,400,405,461,476,487,508,515,516,531,541,549,550,613,634,686,696,719,721,727,772,778,780,820,822,840,850,880,937,945,948,968,980,992 +0412_00145 2,15,20,26,30,49,75,89,134,146,153,158,167,207,212,220,221,243,283,317,329,347,348,371,393,396,406,413,418,420,461,476,492,499,508,511,526,544,556,557,563,566,569,612,626,636,640,662,719,727,748,762,767,794,795,802,819,825,834,851,860,871,880,883,885,886,936,948,953,959,968,974,982,989,1003 +0412_00146 20,58,134,136,140,153,190,207,230,257,278,347,455,483,497,502,505,508,515,516,530,549,550,596,602,636,673,690,705,709,715,727,750,774,800,802,857,888,908,912,948,968,970,994 +0412_00147 15,89,106,108,111,131,134,144,153,194,207,214,226,232,255,260,270,279,281,381,398,413,415,444,456,461,493,504,518,524,550,558,726,764,773,780,802,831,863,880,934,948,968,974,977,985,989,994,1000 +0412_00148 59,69,74,86,96,134,135,146,153,220,245,256,257,272,284,314,329,330,345,347,405,422,433,442,455,487,500,508,524,549,550,592,596,603,609,654,665,714,718,746,748,795,820,872,915,917,948,954,968,984 +0412_00149 4,20,38,51,78,83,96,109,134,145,153,161,167,198,227,256,260,267,270,296,347,354,360,418,421,430,487,505,508,511,516,544,550,575,663,727,739,761,800,811,812,871,883,935,943,948,968,970,990,994 +0412_00150 13,20,60,76,119,134,182,207,210,220,253,261,265,300,332,338,347,367,389,406,407,461,480,485,487,508,525,529,549,550,552,589,595,607,654,670,717,727,781,802,807,832,863,896,898,906,948,968 +0412_00151 86,96,134,153,180,210,220,226,245,256,272,344,347,371,390,433,442,448,487,508,524,549,550,603,609,654,658,714,748,795,801,817,820,915,948,954,968,969 +0412_00152 15,26,59,66,68,84,89,134,142,146,153,197,199,231,236,247,260,262,265,304,312,316,347,422,461,473,499,500,505,508,515,516,517,534,539,540,550,562,568,627,678,738,786,812,859,917,948,968,994 +0412_00153 20,70,134,193,207,220,243,260,288,347,360,403,452,466,501,508,515,516,520,570,604,614,644,647,686,695,727,775,779,802,814,870,948,968,970,998,1011 +0412_00154 15,26,32,55,60,62,89,91,120,130,134,144,153,209,212,222,232,254,328,347,350,431,456,461,509,534,544,568,620,652,670,704,711,762,768,772,812,817,829,844,852,908,916,948,977,987,994,1000,1019 +0412_00155 20,96,134,139,145,220,260,381,405,421,451,487,515,516,530,531,550,613,643,648,722,824,880,907,910,916,948,968,971,988,1003,1013 +0412_00156 20,153,198,207,256,264,324,343,347,372,378,398,401,408,479,487,505,508,511,544,549,640,663,701,727,748,752,754,762,777,790,795,800,820,863,915,948,954,967,994 +0412_00157 33,53,75,134,193,207,336,399,405,407,516,520,531,580,613,615,802,848,902,915,917,918,925,948,953,1015 +0412_00158 14,28,58,75,134,144,153,191,237,240,292,399,405,435,468,516,531,580,600,613,615,676,689,714,739,740,915,917,918,948,953,961,977,994,1000,1015 +0412_00159 2,4,15,26,36,39,73,78,89,108,134,139,153,167,212,220,245,270,326,440,450,461,483,499,508,515,538,573,580,626,635,649,689,706,729,750,767,799,819,825,828,835,860,911,922,936,948,968,974,1007,1016 +0412_00160 59,96,134,138,145,153,180,185,207,242,256,260,310,339,347,374,385,411,417,421,449,453,468,480,487,505,508,550,592,616,636,637,657,763,769,771,792,812,820,901,942,948,954,968,987,989,994 +0412_00161 47,70,96,134,145,153,194,245,256,310,330,347,357,372,374,378,381,405,411,421,429,442,449,452,487,505,508,509,524,530,550,551,564,572,576,599,633,638,659,700,763,784,808,820,821,854,943,948,954,957,968,994 +0412_00162 20,49,134,154,207,220,230,241,276,295,300,330,343,347,350,490,497,502,508,516,522,542,550,559,580,593,596,600,638,647,654,686,715,727,739,742,760,781,802,850,917,922,948,968,970 +0412_00163 23,47,96,118,134,145,153,168,194,216,256,310,319,340,347,405,411,421,422,429,442,446,449,487,500,505,524,542,550,564,572,605,666,734,763,808,820,838,936,943,948,953,954,968,984,994,1005,1011 +0412_00164 7,20,100,115,143,144,153,186,235,244,256,347,411,413,442,505,508,544,612,628,649,663,670,680,727,737,745,748,763,795,820,825,842,915,948,954,992,994,1021,1022 +0412_00165 4,14,28,58,59,62,108,134,142,144,146,153,220,235,236,290,319,341,347,352,359,365,366,389,405,435,459,468,490,508,510,516,531,603,613,670,708,735,746,755,767,778,786,826,849,931,948,969,994,1000,1017 +0412_00166 1,15,17,38,89,99,103,132,134,170,182,217,237,245,260,289,301,302,309,325,353,368,393,394,446,452,461,508,515,529,534,566,626,630,634,640,656,661,668,676,679,683,723,762,772,861,876,880,890,927,947,948,968,985,987,1009,1017,1022,1024 +0412_00167 59,69,74,86,96,134,135,146,153,245,256,257,272,284,314,329,330,345,347,405,411,422,433,442,487,500,505,508,524,550,592,596,603,609,633,649,654,665,714,718,746,763,795,820,842,872,915,917,948,954,968,984,994,1022 +0412_00168 57,62,153,197,252,303,334,347,363,368,396,411,442,471,505,508,537,707,763,788,915,948,954,994 +0412_00169 99,134,138,180,199,242,256,260,347,385,417,449,453,487,508,549,550,564,636,637,657,684,687,771,792,812,820,893,898,942,948,954,968,989 +0412_00170 20,62,91,96,114,134,144,145,153,168,207,243,270,330,360,372,421,481,487,508,550,588,591,662,670,674,682,727,731,802,863,937,948,968,977,982 +0412_00171 13,21,31,41,53,57,64,75,126,127,134,153,207,220,260,297,347,367,383,388,404,411,433,446,449,465,505,508,515,516,518,544,550,570,726,763,802,812,892,898,915,941,948,954,968,994,1002,1015 +0412_00172 20,53,61,63,114,134,144,153,220,245,270,281,282,297,306,336,337,374,389,420,458,508,514,515,516,528,550,565,635,670,686,727,748,776,777,783,803,810,814,828,849,874,878,897,912,938,948,968,977,994 +0412_00173 66,96,97,113,131,134,139,145,165,195,220,227,260,374,381,401,405,418,421,451,487,515,516,530,531,550,572,613,648,788,824,871,878,880,907,909,916,948,955,968,971,988,1003,1013 diff --git a/processed_data/0412/0412_fingerprints_maccs_canonical_success.tsv b/processed_data/0412/0412_fingerprints_maccs_canonical_success.tsv new file mode 100644 index 000000000..b5aeeb67c --- /dev/null +++ b/processed_data/0412/0412_fingerprints_maccs_canonical_success.tsv @@ -0,0 +1,174 @@ +id bits.on +0412_00001 29,47,67,69,81,88,89,92,93,94,102,106,110,112,117,124,126,130,136,141,146,148,149,151,154,156,157,158,159,160,161,164 +0412_00002 52,69,74,86,90,92,93,94,95,104,108,110,111,117,122,123,124,131,132,136,139,142,146,147,148,149,151,154,155,156,157,158,159,160,161,164 +0412_00003 29,47,67,69,81,84,88,93,94,102,106,112,117,124,126,130,148,149,151,156,157,159,160,161,164 +0412_00004 37,52,65,69,75,77,78,79,80,90,94,95,98,100,106,110,111,115,117,119,120,121,122,124,127,130,133,137,142,143,145,148,150,151,153,154,156,158,160,161,162,163,164,165 +0412_00005 29,48,67,81,88,92,93,102,104,106,108,110,111,112,116,117,124,126,130,132,136,140,141,146,148,149,151,153,154,155,156,157,158,159,160,161,164 +0412_00006 29,67,73,81,88,93,102,106,109,112,114,123,124,126,130,140,141,146,148,149,153,154,155,157,159,160,162,163,164,165 +0412_00007 29,48,67,73,81,88,89,102,106,109,112,114,124,126,128,130,138,140,141,146,148,149,153,155,157,159,160,164 +0412_00008 24,71,78,89,93,94,95,102,108,109,113,119,123,124,125,126,127,140,141,143,144,145,146,149,150,152,153,154,155,156,157,159,160,161,162,163,164,165 +0412_00009 47,81,85,86,88,100,106,108,110,111,114,115,117,118,122,128,129,138,141,147,148,149,153,154,155,156,158,160,161,164 +0412_00010 23,52,57,62,66,69,72,75,83,89,92,94,95,96,97,106,110,112,113,117,120,121,122,123,124,125,126,127,133,135,136,137,140,142,143,145,146,148,150,151,152,154,156,157,158,159,160,161,162,163,164,165 +0412_00011 22,34,50,66,74,76,89,93,96,99,108,112,116,123,126,127,128,129,132,136,140,141,143,146,149,150,152,154,155,157,159,160,164,165 +0412_00012 29,48,65,67,73,79,81,88,92,95,97,98,102,105,106,109,110,112,113,114,117,120,121,124,125,126,127,128,130,137,138,142,143,145,146,148,149,153,155,156,157,159,160,161,162,163,164,165 +0412_00013 85,92,93,95,108,110,111,117,122,123,125,126,132,133,135,136,141,144,145,146,148,149,150,154,155,156,157,158,159,160,161,162,163,164,165 +0412_00014 29,38,48,65,67,73,77,80,81,88,89,92,93,97,98,102,106,109,110,111,112,113,114,117,120,121,124,126,127,130,137,140,141,142,143,146,148,149,153,155,156,157,159,160,161,162,163,164,165 +0412_00015 13,24,57,71,72,83,89,92,93,94,96,97,102,108,110,111,117,118,122,124,126,129,133,137,141,144,146,147,148,149,150,152,154,156,157,158,159,160,161,162,163,164,165 +0412_00016 29,38,48,65,67,73,74,77,80,81,88,92,97,98,102,106,109,110,112,113,114,117,120,121,124,126,127,128,130,137,138,141,142,143,146,148,149,153,155,156,157,159,160,161,162,163,164,165 +0412_00017 29,48,59,64,67,73,81,88,93,102,106,112,113,124,126,127,130,141,143,144,146,148,149,150,152,157,159,160,162,163,164,165 +0412_00018 22,25,62,65,77,80,98,106,120,121,125,133,135,137,142,145,151,156,158,160,161,162,163,165 +0412_00019 26,50,57,72,74,76,85,86,89,93,95,96,98,99,105,108,111,114,116,118,120,122,123,126,127,128,129,132,133,136,137,140,141,143,145,146,147,148,149,150,152,154,155,156,157,158,159,160,161,163,164,165 +0412_00020 24,36,50,62,71,76,78,86,88,89,91,94,97,98,99,102,104,109,111,114,115,118,119,124,126,127,128,129,132,137,138,139,143,145,146,147,149,150,152,153,154,155,156,157,159,160,161,163,164,165 +0412_00021 52,62,65,66,72,74,75,77,79,80,83,92,94,95,96,97,110,112,113,117,120,121,122,124,125,126,127,137,139,141,142,143,145,148,149,152,156,157,158,159,160,161,162,163,164,165 +0412_00022 25,29,48,65,67,73,77,80,81,85,86,88,92,93,97,98,100,102,106,110,112,113,114,116,117,120,121,122,124,126,127,130,133,135,137,138,141,142,143,146,148,149,153,155,156,157,158,159,160,161,162,163,164,165 +0412_00023 34,50,57,72,76,83,89,93,96,98,99,105,109,113,116,120,125,126,127,132,137,140,141,143,144,145,146,149,150,152,153,154,157,159,160,162,163,164,165 +0412_00024 29,38,48,52,65,67,73,77,79,80,81,83,88,92,94,95,96,97,98,102,105,106,109,110,112,113,114,117,120,121,122,123,124,126,127,128,130,137,138,140,141,142,143,144,146,148,149,150,153,154,155,156,157,159,160,161,162,163,164,165 +0412_00025 29,67,73,81,86,88,102,106,108,109,112,114,116,124,126,128,129,130,138,141,147,148,149,153,155,157,159,160,164 +0412_00026 29,67,81,88,102,106,109,112,114,115,124,126,130,141,148,149,153,155,157,159,160,164 +0412_00027 47,81,85,88,100,106,108,110,111,114,117,118,122,128,129,133,138,147,148,149,153,154,155,156,158,160,161,163,164,165 +0412_00028 47,81,85,86,88,100,106,108,110,111,114,115,117,118,122,128,129,138,147,148,149,153,154,155,156,158,160,161,162,163,164,165 +0412_00029 23,33,57,58,66,67,72,74,77,81,83,88,93,94,96,97,105,106,108,109,110,112,113,114,115,116,117,118,122,123,124,126,127,130,132,136,137,140,141,142,143,144,146,147,148,149,152,153,154,155,156,157,158,159,160,161,162,163,164,165 +0412_00030 22,26,28,50,66,74,75,76,83,85,89,92,96,97,99,100,105,109,110,112,117,118,121,122,123,126,127,128,129,136,137,140,141,143,146,147,148,149,150,153,154,155,156,157,158,159,160,161,163,164,165 +0412_00031 28,36,37,47,62,66,74,75,77,78,80,81,85,88,97,98,100,106,110,112,117,119,120,121,122,127,133,135,137,141,142,143,145,148,149,150,153,154,156,158,160,161,162,163,164,165 +0412_00032 25,29,48,65,67,73,77,80,81,85,86,88,92,97,98,100,102,106,109,110,112,113,114,116,117,120,121,122,124,126,127,128,130,133,135,137,138,141,142,143,146,148,149,153,155,156,157,158,159,160,161,162,163,164,165 +0412_00033 24,50,71,76,78,81,88,89,91,94,97,99,102,104,108,109,111,114,115,116,119,124,126,127,128,129,132,138,139,141,143,146,147,149,150,152,153,154,155,156,157,159,160,161,163,164,165 +0412_00034 22,34,50,66,74,76,89,96,99,108,112,116,123,126,127,128,129,132,136,141,143,146,149,150,152,154,155,157,159,160,164,165 +0412_00035 28,29,67,73,81,88,102,106,109,112,114,124,126,128,130,138,140,141,146,148,149,153,155,157,159,160,164 +0412_00036 28,57,72,83,86,96,105,109,113,114,115,116,118,120,123,126,128,129,132,137,138,140,144,146,147,149,150,152,153,155,157,159,160,162,163,164,165 +0412_00037 23,33,57,58,66,67,72,74,77,81,83,86,88,93,94,96,97,100,105,106,108,110,111,112,113,114,115,116,117,118,122,123,124,126,127,128,129,130,132,137,138,141,142,143,144,146,147,148,149,152,153,154,155,156,157,158,159,160,161,162,163,164,165 +0412_00038 65,72,92,98,109,110,113,115,117,121,125,126,127,132,137,143,145,146,152,153,155,156,157,159,160,161,162,163,164,165 +0412_00039 50,57,62,66,72,74,76,83,89,96,99,105,112,115,118,123,126,127,132,136,137,140,141,143,144,146,147,149,150,152,154,155,157,159,160,162,163,164,165 +0412_00040 17,39,40,48,55,58,60,61,66,67,72,73,74,88,102,106,109,112,113,118,124,126,127,129,130,132,140,141,143,145,146,147,148,149,150,152,153,155,157,159,160,162,163,164,165 +0412_00041 29,59,64,67,73,81,88,93,102,106,109,112,113,114,115,124,126,127,128,130,138,141,143,147,148,149,152,153,155,157,159,160,162,163,164,165 +0412_00042 43,47,66,73,74,77,81,88,106,112,113,125,126,127,131,133,135,141,142,143,144,145,149,150,151,152,156,157,158,160,161,162,163,164,165 +0412_00043 22,41,66,74,95,112,113,123,125,126,127,141,143,145,146,149,150,152,154,157,159,160,161,162,163,164,165 +0412_00044 22,34,50,66,74,76,89,96,99,108,112,116,123,126,127,128,129,132,136,141,143,146,149,150,152,154,155,157,159,160,164,165 +0412_00045 24,49,56,63,70,71,79,80,94,97,102,104,111,114,116,119,122,124,130,133,135,136,140,141,142,144,146,148,149,150,151,155,156,158,159,160,161,162,163,164,165 +0412_00046 24,52,65,66,71,74,75,78,80,83,92,93,94,95,96,97,102,109,110,111,112,113,117,119,120,121,122,123,124,125,126,127,130,137,140,141,142,143,144,145,146,148,149,150,152,153,154,155,156,157,158,159,160,161,162,163,164,165 +0412_00047 66,74,86,108,109,112,113,114,115,125,126,127,138,141,143,145,146,149,152,153,155,157,159,160,162,163,164,165 +0412_00048 65,66,74,77,80,92,97,98,105,109,110,112,113,117,120,121,125,126,127,132,137,141,142,143,145,147,149,153,155,156,157,160,161,162,163,164,165 +0412_00049 26,50,53,57,66,72,76,83,89,90,91,93,95,96,98,99,105,108,109,112,114,115,116,120,123,126,127,128,131,132,133,137,139,140,141,143,145,146,149,150,151,152,153,154,155,156,157,158,159,160,161,163,164,165 +0412_00050 29,48,102,106,112,113,124,125,126,127,130,140,141,143,145,146,148,149,152,157,159,160,162,163,164,165 +0412_00051 23,24,51,60,61,66,67,71,73,74,78,79,81,88,93,94,95,97,102,106,110,112,117,119,123,124,126,130,136,141,142,146,148,149,151,154,156,157,158,159,160,161,164 +0412_00052 23,24,51,60,61,67,71,73,78,79,81,88,93,94,95,97,102,106,110,117,119,123,124,126,130,136,141,142,146,148,149,151,154,156,157,158,159,160,161,164 +0412_00053 23,74,80,82,85,86,90,91,93,100,104,106,108,109,110,111,114,115,116,117,118,122,123,126,128,132,138,141,142,147,148,149,151,153,154,155,156,157,158,159,160,161,164 +0412_00054 57,65,69,71,72,83,89,92,94,96,97,102,110,113,117,120,121,124,127,137,143,151,152,154,156,159,160,161,162,164,165 +0412_00055 23,24,47,71,74,78,79,81,85,86,88,89,92,93,94,95,97,102,106,110,117,119,122,123,124,126,136,141,142,146,148,149,151,154,156,157,158,159,160,161,164 +0412_00056 29,48,51,60,61,67,73,81,86,88,93,102,106,108,112,114,116,124,126,129,130,132,136,138,140,141,146,147,148,149,153,155,157,159,160,164 +0412_00057 23,24,47,71,78,79,81,88,93,94,95,102,106,110,117,119,123,124,126,141,142,149,151,154,156,157,158,159,160,161,164 +0412_00058 29,48,51,55,58,60,61,67,73,81,86,88,93,102,106,108,112,114,116,124,126,129,130,132,136,138,140,141,146,147,148,149,153,155,157,159,160,164 +0412_00059 23,24,51,60,61,66,67,71,73,74,78,79,86,88,93,94,95,97,102,106,110,111,112,115,116,117,119,123,124,126,130,132,136,141,142,146,148,149,151,153,154,155,156,157,158,159,160,161,164 +0412_00060 23,25,43,65,77,79,83,93,96,97,105,106,110,117,120,121,123,126,131,133,135,137,142,151,154,156,157,158,159,160,161,162,163,164,165 +0412_00061 125,133,135,145,151,156,158,161,162,163,165 +0412_00062 29,48,76,89,92,93,97,99,102,106,110,112,117,124,126,130,136,140,141,146,148,149,151,152,154,156,157,158,159,160,161,164 +0412_00063 29,48,74,76,85,86,89,92,93,97,99,102,106,110,112,117,122,124,126,130,136,140,141,146,148,149,152,154,156,157,158,159,160,161,164 +0412_00064 38,62,65,66,74,77,78,79,83,92,95,96,97,98,110,112,117,119,120,121,123,127,131,136,137,139,141,142,143,144,146,149,150,151,154,156,157,158,159,160,161,162,163,164,165 +0412_00065 29,59,64,67,73,81,88,102,106,108,109,112,114,124,126,129,130,132,138,148,149,153,155,157,160,162,163,164,165 +0412_00066 23,24,51,55,58,60,61,66,67,71,73,74,78,79,86,88,93,94,95,97,102,106,110,111,112,115,116,117,119,123,124,126,130,132,136,140,141,142,146,148,149,151,153,154,155,156,157,158,159,160,161,164 +0412_00067 36,38,47,62,65,77,79,83,88,96,105,120,121,137,142,151,156,161,162,163,165 +0412_00068 23,51,55,58,59,60,61,64,67,73,81,88,93,102,106,110,112,113,117,123,124,126,127,130,136,140,141,143,144,146,148,149,150,151,152,154,156,157,158,159,160,161,162,163,164,165 +0412_00069 23,51,55,58,60,61,67,73,86,88,93,102,106,110,112,113,114,116,117,123,124,126,127,130,132,136,138,140,143,144,146,148,149,150,151,152,153,154,155,156,157,158,159,160,161,162,163,164,165 +0412_00070 23,51,60,61,67,73,86,88,93,102,106,110,113,114,116,117,123,124,126,127,132,136,138,143,144,146,148,149,150,151,152,153,154,155,156,157,158,159,160,161,162,163,164,165 +0412_00071 23,51,59,60,61,64,67,73,81,88,93,102,106,110,113,117,123,124,126,127,136,141,143,144,146,148,149,150,151,152,154,156,157,158,159,160,161,162,163,164,165 +0412_00072 23,57,66,72,74,83,89,93,96,105,106,110,112,113,117,123,126,127,131,137,139,140,141,143,144,146,149,150,151,152,154,156,157,158,159,160,161,162,163,164,165 +0412_00073 29,48,67,81,88,91,92,93,102,106,108,110,112,116,117,124,126,130,136,138,140,141,146,147,148,149,151,153,154,155,156,157,158,159,160,161,164 +0412_00074 29,67,73,81,88,92,93,102,104,106,108,110,111,112,116,117,124,126,130,132,141,146,148,149,151,153,154,155,156,157,158,159,160,161,164 +0412_00075 38,52,62,65,69,75,77,79,80,84,92,94,95,97,98,110,113,117,120,121,122,124,125,127,130,133,135,137,142,143,144,145,148,150,151,154,156,160,161,162,163,164,165 +0412_00076 28,29,66,67,73,74,81,88,102,106,109,112,114,116,124,126,128,130,138,141,148,149,153,155,157,159,160,164 +0412_00077 23,24,51,55,58,60,61,66,67,71,73,74,78,79,81,88,93,94,95,97,102,106,110,112,117,119,123,124,126,130,136,140,141,142,146,148,149,151,154,156,157,158,159,160,161,164 +0412_00078 23,24,51,55,58,60,61,67,71,73,78,79,81,88,93,94,95,97,102,106,110,112,117,119,123,124,126,130,136,140,141,142,146,148,149,151,154,156,157,158,159,160,161,164 +0412_00079 53,54,72,84,89,90,91,95,104,108,114,115,116,118,123,126,128,129,131,132,136,139,140,141,146,147,149,151,152,154,155,156,157,158,159,160,161,164 +0412_00080 29,48,76,89,93,99,102,106,112,123,124,126,130,136,140,141,146,148,149,152,154,157,159,160,164 +0412_00081 57,83,89,93,96,98,101,105,109,113,118,120,123,125,126,127,132,136,137,138,140,143,144,145,146,147,152,153,154,157,159,160,162,163,164,165 +0412_00082 23,74,77,78,85,86,93,97,106,110,113,117,119,122,123,126,127,133,135,141,142,143,148,149,151,152,154,156,157,158,159,160,161,162,163,164,165 +0412_00083 23,25,65,74,77,80,85,86,92,93,97,98,106,110,113,117,120,121,122,123,126,127,133,135,137,141,142,143,144,148,149,150,154,156,157,158,159,160,161,162,163,164,165 +0412_00084 29,47,67,69,73,74,81,88,89,90,94,102,106,109,112,113,114,117,123,124,126,127,130,140,141,143,144,146,148,149,150,151,152,153,154,155,156,157,158,159,160,161,162,163,164,165 +0412_00085 23,24,66,71,74,78,79,81,88,93,94,95,102,106,110,112,117,119,123,124,126,141,142,149,151,154,156,157,158,159,160,161,164 +0412_00086 23,24,71,78,79,81,88,93,94,95,102,106,110,117,119,123,124,126,141,142,149,151,154,156,157,158,159,160,161,164 +0412_00087 57,83,89,93,96,98,99,101,105,109,113,120,123,125,126,127,132,136,137,140,143,144,145,146,147,152,153,154,157,159,160,162,163,164,165 +0412_00088 23,52,57,72,75,83,86,92,93,94,95,96,97,100,106,109,110,111,115,117,120,121,122,123,124,126,127,128,132,133,135,136,137,138,140,141,142,143,144,146,147,148,149,150,153,154,155,156,157,158,159,160,161,162,163,164,165 +0412_00089 25,32,33,37,43,47,51,55,58,59,60,61,64,65,67,69,73,74,77,79,80,81,85,86,88,89,92,93,94,95,97,98,102,106,110,112,113,117,120,121,122,124,125,126,127,130,131,133,135,136,137,140,141,142,143,144,145,146,148,149,150,151,154,156,157,158,159,160,161,162,163,164,165 +0412_00090 29,67,73,81,85,88,89,92,93,102,106,108,110,111,112,116,117,122,124,126,130,132,136,140,141,146,148,149,153,154,155,156,157,158,159,160,161,164 +0412_00091 24,29,48,49,56,63,70,71,93,94,102,106,112,113,119,122,124,126,127,130,133,135,136,140,143,146,148,149,152,156,157,158,159,160,161,162,163,164,165 +0412_00092 25,32,33,37,43,51,55,58,59,60,61,64,65,67,69,72,73,77,80,81,86,88,89,93,94,97,98,102,106,109,110,112,113,115,116,117,120,121,124,125,126,127,130,131,132,133,135,136,137,138,140,141,142,143,144,145,146,147,148,149,150,151,152,153,154,155,156,157,158,159,160,161,162,163,164,165 +0412_00093 23,24,66,71,74,78,79,86,88,93,94,95,102,106,110,111,112,115,116,117,119,123,124,126,141,142,149,151,153,154,155,156,157,158,159,160,161,164 +0412_00094 33,36,55,58,60,61,67,69,73,74,75,77,80,81,88,89,92,94,97,98,102,105,106,110,112,117,120,121,122,124,127,130,135,136,137,142,143,144,145,146,148,149,150,151,154,156,158,159,160,161,162,163,164,165 +0412_00095 57,83,89,93,96,98,101,105,109,113,118,120,123,125,126,127,132,136,137,140,143,144,145,146,147,152,153,154,157,159,160,162,163,164,165 +0412_00096 23,43,47,54,73,77,79,81,88,93,97,106,110,117,123,126,131,133,135,136,140,142,144,146,149,150,151,154,156,157,158,159,160,161,162,163,164,165 +0412_00097 25,32,33,36,37,38,43,51,55,58,59,60,61,64,65,67,69,73,77,80,81,83,88,89,93,94,96,97,98,102,106,110,112,113,117,120,121,123,124,126,127,130,131,133,135,136,137,140,141,142,143,144,146,148,149,150,151,154,156,157,158,159,160,161,162,163,164,165 +0412_00098 16,19,22,50,54,57,66,72,74,76,89,91,96,98,99,105,109,112,115,116,120,123,126,127,128,131,132,136,137,138,139,140,141,143,145,146,149,150,152,153,154,155,157,159,160,163,164,165 +0412_00099 23,72,74,93,106,110,113,117,123,126,127,141,143,144,146,149,150,151,152,154,156,157,158,159,160,161,162,163,164,165 +0412_00100 23,57,72,74,83,89,93,96,105,106,110,112,113,117,120,123,126,127,137,140,141,143,144,146,149,151,152,154,156,157,158,159,160,161,162,163,164,165 +0412_00101 23,57,66,72,74,83,93,96,105,106,110,112,113,115,117,123,126,127,132,137,141,143,144,146,149,151,152,154,156,157,158,159,160,161,162,163,164,165 +0412_00102 47,52,59,64,65,66,69,74,75,77,79,80,81,84,88,92,93,94,95,97,98,106,110,112,113,117,120,121,122,124,127,130,133,135,137,141,142,143,144,148,149,150,151,154,156,160,161,162,163,164,165 +0412_00103 25,32,33,37,38,43,51,55,58,59,60,61,64,65,67,69,73,77,80,81,88,89,93,94,97,98,102,106,110,112,113,117,120,121,123,124,125,126,127,130,131,133,135,136,137,140,141,142,143,144,145,146,148,149,150,151,154,156,157,158,159,160,161,162,163,164,165 +0412_00104 57,83,89,93,96,98,99,101,105,113,120,123,125,126,127,132,136,137,140,143,144,145,146,147,152,154,157,159,160,162,163,164,165 +0412_00105 29,48,51,59,60,61,64,67,69,73,74,81,88,90,93,94,102,106,109,112,113,114,117,124,126,127,130,136,140,141,143,144,146,148,149,150,151,152,153,155,156,157,158,159,160,161,162,163,164,165 +0412_00106 28,29,67,73,81,86,88,102,106,109,112,114,116,124,126,128,130,138,141,148,149,153,155,157,159,160,164 +0412_00107 29,48,51,55,58,59,60,61,64,67,69,73,74,81,88,90,93,94,102,106,109,112,113,114,117,124,126,127,130,136,140,141,143,144,146,148,149,150,151,152,153,155,156,157,158,159,160,161,162,163,164,165 +0412_00108 23,93,105,106,110,113,117,123,125,126,127,143,145,151,152,154,156,157,158,159,160,161,162,163,164,165 +0412_00109 23,74,106,110,117,123,126,133,135,149,151,152,154,156,157,158,159,160,161,162,163,164,165 +0412_00110 25,47,53,59,64,65,74,77,80,81,88,93,98,106,120,121,131,133,135,137,141,142,149,151,156,158,160,161,162,163,165 +0412_00111 25,47,53,59,64,65,77,80,81,82,88,93,98,100,106,114,120,121,131,133,135,137,138,141,142,149,151,153,155,156,158,160,161,162,163,165 +0412_00112 25,37,62,65,74,75,77,80,85,86,89,93,97,98,106,110,111,113,117,118,120,121,122,127,129,133,135,136,137,141,142,143,144,145,147,148,149,150,154,156,158,159,160,161,162,163,164,165 +0412_00113 24,37,41,43,71,77,78,79,80,82,89,90,92,93,94,95,97,100,102,106,110,114,117,119,124,126,131,136,142,146,149,151,153,154,155,156,157,158,159,160,161,164 +0412_00114 29,48,67,81,86,88,93,102,106,108,112,114,116,124,126,129,130,138,141,146,147,148,149,153,155,157,159,160,164 +0412_00115 16,19,22,50,57,62,66,72,76,83,89,90,91,93,96,98,99,101,105,108,109,112,116,120,123,126,127,128,129,131,132,136,137,138,139,140,141,143,145,146,149,150,152,153,154,157,159,160,163,164,165 +0412_00116 25,32,33,37,43,47,51,55,58,59,60,61,64,65,67,69,73,77,79,80,81,88,89,92,93,94,95,97,98,102,106,110,112,113,114,117,120,121,124,125,126,127,130,131,132,133,135,136,137,140,141,142,143,144,145,146,148,149,150,151,153,154,155,156,157,158,159,160,161,162,163,164,165 +0412_00117 29,41,67,73,81,88,102,106,109,112,113,114,124,125,126,127,130,143,145,148,152,153,155,157,159,160,161,162,163,164,165 +0412_00118 23,86,88,93,106,110,113,114,116,117,123,126,127,138,143,144,149,150,151,152,153,154,155,156,157,158,159,160,161,162,163,164,165 +0412_00119 23,59,64,81,88,93,106,110,113,117,123,126,127,141,143,144,149,150,151,152,154,156,157,158,159,160,161,162,163,164,165 +0412_00120 29,36,47,67,75,81,83,88,89,94,96,100,102,106,109,110,111,112,114,115,117,120,121,122,124,126,127,128,130,136,137,138,141,143,146,147,148,149,150,153,154,155,156,157,158,159,160,161,164,165 +0412_00121 25,37,53,65,66,74,77,80,82,93,97,98,100,106,110,112,113,114,117,120,121,126,127,131,133,135,137,141,142,143,149,151,153,155,156,157,158,160,161,162,163,164,165 +0412_00122 23,24,33,47,58,67,71,77,78,79,81,88,93,94,95,97,102,106,110,117,119,122,123,124,126,130,136,140,141,142,146,148,149,154,156,157,158,159,160,161,164 +0412_00123 29,51,55,58,60,61,67,73,81,86,88,102,106,108,109,112,114,116,124,126,128,129,130,132,136,138,140,141,146,147,148,149,153,155,157,159,160,164 +0412_00124 29,51,60,61,67,73,81,86,88,102,106,108,109,112,114,116,124,126,128,129,130,132,138,141,146,147,148,149,153,155,157,159,160,164 +0412_00125 29,67,73,81,86,88,93,102,106,108,112,114,116,124,126,129,130,138,141,147,148,149,153,155,157,159,160,164 +0412_00126 29,47,67,69,73,74,81,88,89,93,94,102,106,112,113,117,123,124,126,127,130,140,141,143,144,146,148,149,150,151,152,154,156,157,158,159,160,161,162,163,164,165 +0412_00127 50,66,74,76,98,99,105,109,112,113,114,121,126,127,135,137,141,143,144,145,149,151,152,153,155,156,157,158,160,161,162,163,164,165 +0412_00128 29,47,67,69,73,74,81,84,88,89,93,94,102,106,112,113,117,123,124,126,127,130,140,141,143,144,146,148,149,150,151,152,154,156,157,159,160,161,162,163,164,165 +0412_00129 72,85,86,92,93,95,108,109,110,111,115,117,122,123,126,132,133,135,136,140,141,144,146,148,149,150,153,154,155,156,157,158,159,160,161,162,163,164,165 +0412_00130 72,85,86,92,93,95,108,109,110,111,115,117,122,123,126,132,133,135,136,140,141,144,146,148,149,150,153,154,155,156,157,158,159,160,161,162,163,164,165 +0412_00131 77,78,80,85,93,119,122,125,133,135,141,142,144,145,148,149,150,156,158,160,161,162,163,165 +0412_00132 29,48,51,59,60,61,64,67,73,81,88,93,102,106,109,112,113,114,124,126,127,128,130,138,140,141,143,146,148,149,152,153,155,157,159,160,162,163,164,165 +0412_00133 37,62,65,75,77,80,85,89,90,91,92,96,97,98,104,105,106,110,111,113,117,118,120,121,122,127,129,133,136,137,142,143,144,145,147,148,150,151,154,156,158,159,161,162,163,164,165 +0412_00134 37,74,77,85,86,93,106,110,117,122,133,135,141,142,148,149,151,154,156,158,160,161,162,163,164,165 +0412_00135 25,47,53,59,64,65,74,77,80,81,82,88,93,98,100,106,114,120,121,131,133,135,137,141,142,149,151,153,155,156,158,160,161,162,163,165 +0412_00136 36,47,65,79,81,83,88,96,97,98,105,106,113,120,121,125,127,137,142,143,145,154,156,160,161,162,163,164,165 +0412_00137 24,29,48,49,56,63,67,70,71,73,81,88,94,102,106,109,112,113,114,119,122,124,126,127,128,130,133,135,138,140,143,146,148,149,152,153,155,156,157,158,159,160,161,162,163,164,165 +0412_00138 15,24,49,56,63,70,71,74,80,89,94,95,102,106,113,114,115,119,122,123,124,126,127,130,133,135,136,140,141,142,143,144,146,148,149,150,152,154,155,156,157,158,159,160,161,162,163,164,165 +0412_00139 24,49,56,63,66,70,71,74,79,80,94,97,102,104,111,112,114,115,119,122,124,130,133,135,136,140,141,142,144,146,148,149,150,151,155,156,158,159,160,161,162,163,164,165 +0412_00140 23,90,97,106,109,110,113,114,117,123,125,126,127,131,133,135,136,140,142,143,145,146,151,152,153,154,155,156,157,158,159,160,161,162,163,164,165 +0412_00141 23,93,97,106,110,113,117,123,125,126,127,131,133,135,136,140,142,143,145,146,149,151,152,154,156,157,158,159,160,161,162,163,164,165 +0412_00142 28,29,36,47,52,65,67,73,75,80,81,83,88,89,93,94,95,96,97,100,102,106,108,110,111,112,113,117,120,121,122,124,126,127,130,137,140,141,142,143,144,146,148,149,150,153,154,155,156,157,158,159,160,161,162,164,165 +0412_00143 66,74,75,85,86,98,100,108,111,112,115,118,121,122,128,129,137,138,141,145,147,148,149,153,155,158,160,161,162,163,165 +0412_00144 25,32,33,37,43,51,55,58,60,61,65,67,69,73,77,80,88,89,91,92,93,94,97,98,102,104,106,110,111,112,113,117,120,121,123,124,125,126,127,130,131,132,133,135,136,137,140,141,142,143,144,145,146,148,149,150,151,153,154,155,156,157,158,159,160,161,162,163,164,165 +0412_00145 16,19,22,50,57,66,72,74,76,89,91,96,98,99,105,109,112,115,116,120,123,126,127,128,132,136,137,138,139,140,141,143,145,146,149,150,152,153,154,155,157,159,160,163,164,165 +0412_00146 23,72,74,97,106,109,110,113,114,117,123,126,127,133,135,138,140,141,143,144,146,149,150,151,152,153,154,155,156,157,158,159,160,161,162,163,164,165 +0412_00147 57,66,74,75,85,86,95,98,100,108,112,115,120,121,122,128,132,137,138,141,145,148,149,152,153,155,157,158,160,161,162,163,164,165 +0412_00148 28,29,47,52,65,67,70,73,75,77,80,81,88,92,93,94,95,97,98,100,102,105,106,108,110,111,112,113,117,120,121,122,124,125,126,127,130,137,142,143,144,145,146,148,149,150,153,154,155,156,157,158,159,160,161,162,163,164,165 +0412_00149 23,82,90,95,100,104,106,109,110,111,113,114,117,123,125,126,127,128,132,138,140,143,145,146,147,151,152,153,154,155,156,157,158,159,160,161,162,163,164,165 +0412_00150 57,72,83,85,92,93,95,96,110,117,122,123,126,133,135,136,137,140,141,144,146,148,149,150,152,154,156,157,158,159,160,161,162,163,164,165 +0412_00151 28,29,47,67,73,75,81,83,85,88,89,92,93,96,97,100,102,105,106,108,110,112,117,121,122,124,126,127,130,136,137,140,143,144,146,148,149,150,153,154,155,156,157,158,159,160,161,162,163,164,165 +0412_00152 39,40,48,51,55,57,58,60,61,66,67,73,74,83,88,93,96,102,105,106,108,109,112,113,114,123,124,126,127,130,136,137,140,141,143,144,146,148,149,150,152,153,155,157,159,160,162,163,164,165 +0412_00153 23,74,93,106,110,113,117,123,126,127,141,143,149,151,152,154,156,157,158,159,160,161,162,163,164,165 +0412_00154 57,66,72,74,83,85,86,95,96,97,100,105,108,109,111,112,114,115,116,118,120,122,123,128,129,132,137,138,141,147,148,149,152,153,155,157,158,159,160,161,163,164,165 +0412_00155 25,65,77,80,98,106,120,121,125,133,135,137,142,145,149,151,156,158,160,161,162,163,165 +0412_00156 29,67,73,81,88,93,102,106,108,109,112,114,123,124,126,128,129,130,132,136,138,140,141,146,148,149,153,154,155,157,159,160,164 +0412_00157 25,47,53,59,64,65,74,77,80,81,88,93,98,106,120,121,131,133,135,137,141,142,149,151,156,158,160,161,162,163,165 +0412_00158 25,47,53,59,64,65,66,74,77,80,81,82,88,93,98,100,106,112,114,120,121,131,133,135,137,141,142,149,151,153,155,156,158,160,161,162,163,165 +0412_00159 16,19,22,50,53,57,66,72,76,82,89,90,91,96,98,99,104,105,109,112,115,116,120,127,128,129,131,132,137,138,139,140,143,145,146,149,150,152,153,154,155,157,159,160,163,164,165 +0412_00160 24,29,49,56,63,67,70,71,73,81,88,94,102,106,109,112,113,114,119,122,124,125,126,127,130,133,135,140,143,145,146,148,152,153,155,156,157,158,159,160,161,162,163,164,165 +0412_00161 29,48,52,62,65,67,73,75,81,88,92,94,95,97,98,102,106,109,110,112,113,114,117,120,121,122,124,125,126,127,128,130,133,135,137,138,140,142,143,144,145,146,148,149,150,153,154,155,156,157,158,159,160,161,162,163,164,165 +0412_00162 23,54,74,79,92,95,106,110,117,123,126,131,136,141,142,146,149,151,152,154,156,157,158,159,160,161,162,163,164,165 +0412_00163 29,37,48,52,62,65,67,73,75,77,79,80,81,83,88,94,95,96,97,102,106,109,110,112,113,114,117,120,121,122,124,126,127,128,130,133,135,137,138,142,143,146,148,149,153,155,156,157,158,159,160,161,162,163,164,165 +0412_00164 23,29,67,73,81,85,88,89,92,93,102,106,108,109,110,111,112,114,116,117,122,123,124,126,128,130,132,136,138,140,141,146,148,149,153,154,155,156,157,158,159,160,161,164 +0412_00165 25,33,39,40,48,55,58,60,61,65,67,73,74,77,80,81,82,86,88,92,93,94,97,98,100,102,106,108,110,112,113,114,115,116,117,118,120,121,122,124,126,127,130,133,135,136,137,141,142,143,144,146,147,148,149,150,151,153,155,156,157,158,159,160,161,162,163,164,165 +0412_00166 53,57,89,99,105,108,113,115,116,118,123,127,128,129,131,132,136,137,139,140,143,144,146,147,152,154,157,159,160,162,163,164,165 +0412_00167 28,29,47,52,65,67,70,73,75,77,80,81,88,92,94,95,97,98,100,102,105,106,109,110,111,112,113,114,117,120,121,122,124,125,126,127,128,130,137,138,142,143,144,145,146,148,149,150,153,154,155,156,157,158,159,160,161,162,163,164,165 +0412_00168 29,67,81,88,102,106,109,112,114,115,118,124,126,128,130,138,141,147,148,149,153,155,157,159,160,164 +0412_00169 24,29,48,49,56,63,67,70,71,73,81,88,93,94,102,106,112,113,119,122,124,126,127,130,133,135,140,143,146,148,149,152,156,157,158,159,160,161,162,163,164,165 +0412_00170 66,74,85,92,100,108,110,112,116,117,122,141,148,149,153,154,155,156,158,160,161,162,163,164,165 +0412_00171 29,48,59,64,69,74,81,88,90,93,94,102,106,109,112,113,114,117,124,126,127,130,141,143,144,146,148,149,150,151,152,153,155,156,157,158,159,160,161,162,163,164,165 +0412_00172 52,66,69,74,92,94,95,110,112,114,117,122,124,125,136,141,142,145,148,149,151,154,155,156,158,159,160,161,162,163,164,165 +0412_00173 17,25,65,77,80,98,106,120,121,125,133,135,137,142,145,149,151,156,158,160,161,162,163,165 diff --git a/processed_data/0412/0412_fingerprints_maccs_isomeric_success.tsv b/processed_data/0412/0412_fingerprints_maccs_isomeric_success.tsv new file mode 100644 index 000000000..b5aeeb67c --- /dev/null +++ b/processed_data/0412/0412_fingerprints_maccs_isomeric_success.tsv @@ -0,0 +1,174 @@ +id bits.on +0412_00001 29,47,67,69,81,88,89,92,93,94,102,106,110,112,117,124,126,130,136,141,146,148,149,151,154,156,157,158,159,160,161,164 +0412_00002 52,69,74,86,90,92,93,94,95,104,108,110,111,117,122,123,124,131,132,136,139,142,146,147,148,149,151,154,155,156,157,158,159,160,161,164 +0412_00003 29,47,67,69,81,84,88,93,94,102,106,112,117,124,126,130,148,149,151,156,157,159,160,161,164 +0412_00004 37,52,65,69,75,77,78,79,80,90,94,95,98,100,106,110,111,115,117,119,120,121,122,124,127,130,133,137,142,143,145,148,150,151,153,154,156,158,160,161,162,163,164,165 +0412_00005 29,48,67,81,88,92,93,102,104,106,108,110,111,112,116,117,124,126,130,132,136,140,141,146,148,149,151,153,154,155,156,157,158,159,160,161,164 +0412_00006 29,67,73,81,88,93,102,106,109,112,114,123,124,126,130,140,141,146,148,149,153,154,155,157,159,160,162,163,164,165 +0412_00007 29,48,67,73,81,88,89,102,106,109,112,114,124,126,128,130,138,140,141,146,148,149,153,155,157,159,160,164 +0412_00008 24,71,78,89,93,94,95,102,108,109,113,119,123,124,125,126,127,140,141,143,144,145,146,149,150,152,153,154,155,156,157,159,160,161,162,163,164,165 +0412_00009 47,81,85,86,88,100,106,108,110,111,114,115,117,118,122,128,129,138,141,147,148,149,153,154,155,156,158,160,161,164 +0412_00010 23,52,57,62,66,69,72,75,83,89,92,94,95,96,97,106,110,112,113,117,120,121,122,123,124,125,126,127,133,135,136,137,140,142,143,145,146,148,150,151,152,154,156,157,158,159,160,161,162,163,164,165 +0412_00011 22,34,50,66,74,76,89,93,96,99,108,112,116,123,126,127,128,129,132,136,140,141,143,146,149,150,152,154,155,157,159,160,164,165 +0412_00012 29,48,65,67,73,79,81,88,92,95,97,98,102,105,106,109,110,112,113,114,117,120,121,124,125,126,127,128,130,137,138,142,143,145,146,148,149,153,155,156,157,159,160,161,162,163,164,165 +0412_00013 85,92,93,95,108,110,111,117,122,123,125,126,132,133,135,136,141,144,145,146,148,149,150,154,155,156,157,158,159,160,161,162,163,164,165 +0412_00014 29,38,48,65,67,73,77,80,81,88,89,92,93,97,98,102,106,109,110,111,112,113,114,117,120,121,124,126,127,130,137,140,141,142,143,146,148,149,153,155,156,157,159,160,161,162,163,164,165 +0412_00015 13,24,57,71,72,83,89,92,93,94,96,97,102,108,110,111,117,118,122,124,126,129,133,137,141,144,146,147,148,149,150,152,154,156,157,158,159,160,161,162,163,164,165 +0412_00016 29,38,48,65,67,73,74,77,80,81,88,92,97,98,102,106,109,110,112,113,114,117,120,121,124,126,127,128,130,137,138,141,142,143,146,148,149,153,155,156,157,159,160,161,162,163,164,165 +0412_00017 29,48,59,64,67,73,81,88,93,102,106,112,113,124,126,127,130,141,143,144,146,148,149,150,152,157,159,160,162,163,164,165 +0412_00018 22,25,62,65,77,80,98,106,120,121,125,133,135,137,142,145,151,156,158,160,161,162,163,165 +0412_00019 26,50,57,72,74,76,85,86,89,93,95,96,98,99,105,108,111,114,116,118,120,122,123,126,127,128,129,132,133,136,137,140,141,143,145,146,147,148,149,150,152,154,155,156,157,158,159,160,161,163,164,165 +0412_00020 24,36,50,62,71,76,78,86,88,89,91,94,97,98,99,102,104,109,111,114,115,118,119,124,126,127,128,129,132,137,138,139,143,145,146,147,149,150,152,153,154,155,156,157,159,160,161,163,164,165 +0412_00021 52,62,65,66,72,74,75,77,79,80,83,92,94,95,96,97,110,112,113,117,120,121,122,124,125,126,127,137,139,141,142,143,145,148,149,152,156,157,158,159,160,161,162,163,164,165 +0412_00022 25,29,48,65,67,73,77,80,81,85,86,88,92,93,97,98,100,102,106,110,112,113,114,116,117,120,121,122,124,126,127,130,133,135,137,138,141,142,143,146,148,149,153,155,156,157,158,159,160,161,162,163,164,165 +0412_00023 34,50,57,72,76,83,89,93,96,98,99,105,109,113,116,120,125,126,127,132,137,140,141,143,144,145,146,149,150,152,153,154,157,159,160,162,163,164,165 +0412_00024 29,38,48,52,65,67,73,77,79,80,81,83,88,92,94,95,96,97,98,102,105,106,109,110,112,113,114,117,120,121,122,123,124,126,127,128,130,137,138,140,141,142,143,144,146,148,149,150,153,154,155,156,157,159,160,161,162,163,164,165 +0412_00025 29,67,73,81,86,88,102,106,108,109,112,114,116,124,126,128,129,130,138,141,147,148,149,153,155,157,159,160,164 +0412_00026 29,67,81,88,102,106,109,112,114,115,124,126,130,141,148,149,153,155,157,159,160,164 +0412_00027 47,81,85,88,100,106,108,110,111,114,117,118,122,128,129,133,138,147,148,149,153,154,155,156,158,160,161,163,164,165 +0412_00028 47,81,85,86,88,100,106,108,110,111,114,115,117,118,122,128,129,138,147,148,149,153,154,155,156,158,160,161,162,163,164,165 +0412_00029 23,33,57,58,66,67,72,74,77,81,83,88,93,94,96,97,105,106,108,109,110,112,113,114,115,116,117,118,122,123,124,126,127,130,132,136,137,140,141,142,143,144,146,147,148,149,152,153,154,155,156,157,158,159,160,161,162,163,164,165 +0412_00030 22,26,28,50,66,74,75,76,83,85,89,92,96,97,99,100,105,109,110,112,117,118,121,122,123,126,127,128,129,136,137,140,141,143,146,147,148,149,150,153,154,155,156,157,158,159,160,161,163,164,165 +0412_00031 28,36,37,47,62,66,74,75,77,78,80,81,85,88,97,98,100,106,110,112,117,119,120,121,122,127,133,135,137,141,142,143,145,148,149,150,153,154,156,158,160,161,162,163,164,165 +0412_00032 25,29,48,65,67,73,77,80,81,85,86,88,92,97,98,100,102,106,109,110,112,113,114,116,117,120,121,122,124,126,127,128,130,133,135,137,138,141,142,143,146,148,149,153,155,156,157,158,159,160,161,162,163,164,165 +0412_00033 24,50,71,76,78,81,88,89,91,94,97,99,102,104,108,109,111,114,115,116,119,124,126,127,128,129,132,138,139,141,143,146,147,149,150,152,153,154,155,156,157,159,160,161,163,164,165 +0412_00034 22,34,50,66,74,76,89,96,99,108,112,116,123,126,127,128,129,132,136,141,143,146,149,150,152,154,155,157,159,160,164,165 +0412_00035 28,29,67,73,81,88,102,106,109,112,114,124,126,128,130,138,140,141,146,148,149,153,155,157,159,160,164 +0412_00036 28,57,72,83,86,96,105,109,113,114,115,116,118,120,123,126,128,129,132,137,138,140,144,146,147,149,150,152,153,155,157,159,160,162,163,164,165 +0412_00037 23,33,57,58,66,67,72,74,77,81,83,86,88,93,94,96,97,100,105,106,108,110,111,112,113,114,115,116,117,118,122,123,124,126,127,128,129,130,132,137,138,141,142,143,144,146,147,148,149,152,153,154,155,156,157,158,159,160,161,162,163,164,165 +0412_00038 65,72,92,98,109,110,113,115,117,121,125,126,127,132,137,143,145,146,152,153,155,156,157,159,160,161,162,163,164,165 +0412_00039 50,57,62,66,72,74,76,83,89,96,99,105,112,115,118,123,126,127,132,136,137,140,141,143,144,146,147,149,150,152,154,155,157,159,160,162,163,164,165 +0412_00040 17,39,40,48,55,58,60,61,66,67,72,73,74,88,102,106,109,112,113,118,124,126,127,129,130,132,140,141,143,145,146,147,148,149,150,152,153,155,157,159,160,162,163,164,165 +0412_00041 29,59,64,67,73,81,88,93,102,106,109,112,113,114,115,124,126,127,128,130,138,141,143,147,148,149,152,153,155,157,159,160,162,163,164,165 +0412_00042 43,47,66,73,74,77,81,88,106,112,113,125,126,127,131,133,135,141,142,143,144,145,149,150,151,152,156,157,158,160,161,162,163,164,165 +0412_00043 22,41,66,74,95,112,113,123,125,126,127,141,143,145,146,149,150,152,154,157,159,160,161,162,163,164,165 +0412_00044 22,34,50,66,74,76,89,96,99,108,112,116,123,126,127,128,129,132,136,141,143,146,149,150,152,154,155,157,159,160,164,165 +0412_00045 24,49,56,63,70,71,79,80,94,97,102,104,111,114,116,119,122,124,130,133,135,136,140,141,142,144,146,148,149,150,151,155,156,158,159,160,161,162,163,164,165 +0412_00046 24,52,65,66,71,74,75,78,80,83,92,93,94,95,96,97,102,109,110,111,112,113,117,119,120,121,122,123,124,125,126,127,130,137,140,141,142,143,144,145,146,148,149,150,152,153,154,155,156,157,158,159,160,161,162,163,164,165 +0412_00047 66,74,86,108,109,112,113,114,115,125,126,127,138,141,143,145,146,149,152,153,155,157,159,160,162,163,164,165 +0412_00048 65,66,74,77,80,92,97,98,105,109,110,112,113,117,120,121,125,126,127,132,137,141,142,143,145,147,149,153,155,156,157,160,161,162,163,164,165 +0412_00049 26,50,53,57,66,72,76,83,89,90,91,93,95,96,98,99,105,108,109,112,114,115,116,120,123,126,127,128,131,132,133,137,139,140,141,143,145,146,149,150,151,152,153,154,155,156,157,158,159,160,161,163,164,165 +0412_00050 29,48,102,106,112,113,124,125,126,127,130,140,141,143,145,146,148,149,152,157,159,160,162,163,164,165 +0412_00051 23,24,51,60,61,66,67,71,73,74,78,79,81,88,93,94,95,97,102,106,110,112,117,119,123,124,126,130,136,141,142,146,148,149,151,154,156,157,158,159,160,161,164 +0412_00052 23,24,51,60,61,67,71,73,78,79,81,88,93,94,95,97,102,106,110,117,119,123,124,126,130,136,141,142,146,148,149,151,154,156,157,158,159,160,161,164 +0412_00053 23,74,80,82,85,86,90,91,93,100,104,106,108,109,110,111,114,115,116,117,118,122,123,126,128,132,138,141,142,147,148,149,151,153,154,155,156,157,158,159,160,161,164 +0412_00054 57,65,69,71,72,83,89,92,94,96,97,102,110,113,117,120,121,124,127,137,143,151,152,154,156,159,160,161,162,164,165 +0412_00055 23,24,47,71,74,78,79,81,85,86,88,89,92,93,94,95,97,102,106,110,117,119,122,123,124,126,136,141,142,146,148,149,151,154,156,157,158,159,160,161,164 +0412_00056 29,48,51,60,61,67,73,81,86,88,93,102,106,108,112,114,116,124,126,129,130,132,136,138,140,141,146,147,148,149,153,155,157,159,160,164 +0412_00057 23,24,47,71,78,79,81,88,93,94,95,102,106,110,117,119,123,124,126,141,142,149,151,154,156,157,158,159,160,161,164 +0412_00058 29,48,51,55,58,60,61,67,73,81,86,88,93,102,106,108,112,114,116,124,126,129,130,132,136,138,140,141,146,147,148,149,153,155,157,159,160,164 +0412_00059 23,24,51,60,61,66,67,71,73,74,78,79,86,88,93,94,95,97,102,106,110,111,112,115,116,117,119,123,124,126,130,132,136,141,142,146,148,149,151,153,154,155,156,157,158,159,160,161,164 +0412_00060 23,25,43,65,77,79,83,93,96,97,105,106,110,117,120,121,123,126,131,133,135,137,142,151,154,156,157,158,159,160,161,162,163,164,165 +0412_00061 125,133,135,145,151,156,158,161,162,163,165 +0412_00062 29,48,76,89,92,93,97,99,102,106,110,112,117,124,126,130,136,140,141,146,148,149,151,152,154,156,157,158,159,160,161,164 +0412_00063 29,48,74,76,85,86,89,92,93,97,99,102,106,110,112,117,122,124,126,130,136,140,141,146,148,149,152,154,156,157,158,159,160,161,164 +0412_00064 38,62,65,66,74,77,78,79,83,92,95,96,97,98,110,112,117,119,120,121,123,127,131,136,137,139,141,142,143,144,146,149,150,151,154,156,157,158,159,160,161,162,163,164,165 +0412_00065 29,59,64,67,73,81,88,102,106,108,109,112,114,124,126,129,130,132,138,148,149,153,155,157,160,162,163,164,165 +0412_00066 23,24,51,55,58,60,61,66,67,71,73,74,78,79,86,88,93,94,95,97,102,106,110,111,112,115,116,117,119,123,124,126,130,132,136,140,141,142,146,148,149,151,153,154,155,156,157,158,159,160,161,164 +0412_00067 36,38,47,62,65,77,79,83,88,96,105,120,121,137,142,151,156,161,162,163,165 +0412_00068 23,51,55,58,59,60,61,64,67,73,81,88,93,102,106,110,112,113,117,123,124,126,127,130,136,140,141,143,144,146,148,149,150,151,152,154,156,157,158,159,160,161,162,163,164,165 +0412_00069 23,51,55,58,60,61,67,73,86,88,93,102,106,110,112,113,114,116,117,123,124,126,127,130,132,136,138,140,143,144,146,148,149,150,151,152,153,154,155,156,157,158,159,160,161,162,163,164,165 +0412_00070 23,51,60,61,67,73,86,88,93,102,106,110,113,114,116,117,123,124,126,127,132,136,138,143,144,146,148,149,150,151,152,153,154,155,156,157,158,159,160,161,162,163,164,165 +0412_00071 23,51,59,60,61,64,67,73,81,88,93,102,106,110,113,117,123,124,126,127,136,141,143,144,146,148,149,150,151,152,154,156,157,158,159,160,161,162,163,164,165 +0412_00072 23,57,66,72,74,83,89,93,96,105,106,110,112,113,117,123,126,127,131,137,139,140,141,143,144,146,149,150,151,152,154,156,157,158,159,160,161,162,163,164,165 +0412_00073 29,48,67,81,88,91,92,93,102,106,108,110,112,116,117,124,126,130,136,138,140,141,146,147,148,149,151,153,154,155,156,157,158,159,160,161,164 +0412_00074 29,67,73,81,88,92,93,102,104,106,108,110,111,112,116,117,124,126,130,132,141,146,148,149,151,153,154,155,156,157,158,159,160,161,164 +0412_00075 38,52,62,65,69,75,77,79,80,84,92,94,95,97,98,110,113,117,120,121,122,124,125,127,130,133,135,137,142,143,144,145,148,150,151,154,156,160,161,162,163,164,165 +0412_00076 28,29,66,67,73,74,81,88,102,106,109,112,114,116,124,126,128,130,138,141,148,149,153,155,157,159,160,164 +0412_00077 23,24,51,55,58,60,61,66,67,71,73,74,78,79,81,88,93,94,95,97,102,106,110,112,117,119,123,124,126,130,136,140,141,142,146,148,149,151,154,156,157,158,159,160,161,164 +0412_00078 23,24,51,55,58,60,61,67,71,73,78,79,81,88,93,94,95,97,102,106,110,112,117,119,123,124,126,130,136,140,141,142,146,148,149,151,154,156,157,158,159,160,161,164 +0412_00079 53,54,72,84,89,90,91,95,104,108,114,115,116,118,123,126,128,129,131,132,136,139,140,141,146,147,149,151,152,154,155,156,157,158,159,160,161,164 +0412_00080 29,48,76,89,93,99,102,106,112,123,124,126,130,136,140,141,146,148,149,152,154,157,159,160,164 +0412_00081 57,83,89,93,96,98,101,105,109,113,118,120,123,125,126,127,132,136,137,138,140,143,144,145,146,147,152,153,154,157,159,160,162,163,164,165 +0412_00082 23,74,77,78,85,86,93,97,106,110,113,117,119,122,123,126,127,133,135,141,142,143,148,149,151,152,154,156,157,158,159,160,161,162,163,164,165 +0412_00083 23,25,65,74,77,80,85,86,92,93,97,98,106,110,113,117,120,121,122,123,126,127,133,135,137,141,142,143,144,148,149,150,154,156,157,158,159,160,161,162,163,164,165 +0412_00084 29,47,67,69,73,74,81,88,89,90,94,102,106,109,112,113,114,117,123,124,126,127,130,140,141,143,144,146,148,149,150,151,152,153,154,155,156,157,158,159,160,161,162,163,164,165 +0412_00085 23,24,66,71,74,78,79,81,88,93,94,95,102,106,110,112,117,119,123,124,126,141,142,149,151,154,156,157,158,159,160,161,164 +0412_00086 23,24,71,78,79,81,88,93,94,95,102,106,110,117,119,123,124,126,141,142,149,151,154,156,157,158,159,160,161,164 +0412_00087 57,83,89,93,96,98,99,101,105,109,113,120,123,125,126,127,132,136,137,140,143,144,145,146,147,152,153,154,157,159,160,162,163,164,165 +0412_00088 23,52,57,72,75,83,86,92,93,94,95,96,97,100,106,109,110,111,115,117,120,121,122,123,124,126,127,128,132,133,135,136,137,138,140,141,142,143,144,146,147,148,149,150,153,154,155,156,157,158,159,160,161,162,163,164,165 +0412_00089 25,32,33,37,43,47,51,55,58,59,60,61,64,65,67,69,73,74,77,79,80,81,85,86,88,89,92,93,94,95,97,98,102,106,110,112,113,117,120,121,122,124,125,126,127,130,131,133,135,136,137,140,141,142,143,144,145,146,148,149,150,151,154,156,157,158,159,160,161,162,163,164,165 +0412_00090 29,67,73,81,85,88,89,92,93,102,106,108,110,111,112,116,117,122,124,126,130,132,136,140,141,146,148,149,153,154,155,156,157,158,159,160,161,164 +0412_00091 24,29,48,49,56,63,70,71,93,94,102,106,112,113,119,122,124,126,127,130,133,135,136,140,143,146,148,149,152,156,157,158,159,160,161,162,163,164,165 +0412_00092 25,32,33,37,43,51,55,58,59,60,61,64,65,67,69,72,73,77,80,81,86,88,89,93,94,97,98,102,106,109,110,112,113,115,116,117,120,121,124,125,126,127,130,131,132,133,135,136,137,138,140,141,142,143,144,145,146,147,148,149,150,151,152,153,154,155,156,157,158,159,160,161,162,163,164,165 +0412_00093 23,24,66,71,74,78,79,86,88,93,94,95,102,106,110,111,112,115,116,117,119,123,124,126,141,142,149,151,153,154,155,156,157,158,159,160,161,164 +0412_00094 33,36,55,58,60,61,67,69,73,74,75,77,80,81,88,89,92,94,97,98,102,105,106,110,112,117,120,121,122,124,127,130,135,136,137,142,143,144,145,146,148,149,150,151,154,156,158,159,160,161,162,163,164,165 +0412_00095 57,83,89,93,96,98,101,105,109,113,118,120,123,125,126,127,132,136,137,140,143,144,145,146,147,152,153,154,157,159,160,162,163,164,165 +0412_00096 23,43,47,54,73,77,79,81,88,93,97,106,110,117,123,126,131,133,135,136,140,142,144,146,149,150,151,154,156,157,158,159,160,161,162,163,164,165 +0412_00097 25,32,33,36,37,38,43,51,55,58,59,60,61,64,65,67,69,73,77,80,81,83,88,89,93,94,96,97,98,102,106,110,112,113,117,120,121,123,124,126,127,130,131,133,135,136,137,140,141,142,143,144,146,148,149,150,151,154,156,157,158,159,160,161,162,163,164,165 +0412_00098 16,19,22,50,54,57,66,72,74,76,89,91,96,98,99,105,109,112,115,116,120,123,126,127,128,131,132,136,137,138,139,140,141,143,145,146,149,150,152,153,154,155,157,159,160,163,164,165 +0412_00099 23,72,74,93,106,110,113,117,123,126,127,141,143,144,146,149,150,151,152,154,156,157,158,159,160,161,162,163,164,165 +0412_00100 23,57,72,74,83,89,93,96,105,106,110,112,113,117,120,123,126,127,137,140,141,143,144,146,149,151,152,154,156,157,158,159,160,161,162,163,164,165 +0412_00101 23,57,66,72,74,83,93,96,105,106,110,112,113,115,117,123,126,127,132,137,141,143,144,146,149,151,152,154,156,157,158,159,160,161,162,163,164,165 +0412_00102 47,52,59,64,65,66,69,74,75,77,79,80,81,84,88,92,93,94,95,97,98,106,110,112,113,117,120,121,122,124,127,130,133,135,137,141,142,143,144,148,149,150,151,154,156,160,161,162,163,164,165 +0412_00103 25,32,33,37,38,43,51,55,58,59,60,61,64,65,67,69,73,77,80,81,88,89,93,94,97,98,102,106,110,112,113,117,120,121,123,124,125,126,127,130,131,133,135,136,137,140,141,142,143,144,145,146,148,149,150,151,154,156,157,158,159,160,161,162,163,164,165 +0412_00104 57,83,89,93,96,98,99,101,105,113,120,123,125,126,127,132,136,137,140,143,144,145,146,147,152,154,157,159,160,162,163,164,165 +0412_00105 29,48,51,59,60,61,64,67,69,73,74,81,88,90,93,94,102,106,109,112,113,114,117,124,126,127,130,136,140,141,143,144,146,148,149,150,151,152,153,155,156,157,158,159,160,161,162,163,164,165 +0412_00106 28,29,67,73,81,86,88,102,106,109,112,114,116,124,126,128,130,138,141,148,149,153,155,157,159,160,164 +0412_00107 29,48,51,55,58,59,60,61,64,67,69,73,74,81,88,90,93,94,102,106,109,112,113,114,117,124,126,127,130,136,140,141,143,144,146,148,149,150,151,152,153,155,156,157,158,159,160,161,162,163,164,165 +0412_00108 23,93,105,106,110,113,117,123,125,126,127,143,145,151,152,154,156,157,158,159,160,161,162,163,164,165 +0412_00109 23,74,106,110,117,123,126,133,135,149,151,152,154,156,157,158,159,160,161,162,163,164,165 +0412_00110 25,47,53,59,64,65,74,77,80,81,88,93,98,106,120,121,131,133,135,137,141,142,149,151,156,158,160,161,162,163,165 +0412_00111 25,47,53,59,64,65,77,80,81,82,88,93,98,100,106,114,120,121,131,133,135,137,138,141,142,149,151,153,155,156,158,160,161,162,163,165 +0412_00112 25,37,62,65,74,75,77,80,85,86,89,93,97,98,106,110,111,113,117,118,120,121,122,127,129,133,135,136,137,141,142,143,144,145,147,148,149,150,154,156,158,159,160,161,162,163,164,165 +0412_00113 24,37,41,43,71,77,78,79,80,82,89,90,92,93,94,95,97,100,102,106,110,114,117,119,124,126,131,136,142,146,149,151,153,154,155,156,157,158,159,160,161,164 +0412_00114 29,48,67,81,86,88,93,102,106,108,112,114,116,124,126,129,130,138,141,146,147,148,149,153,155,157,159,160,164 +0412_00115 16,19,22,50,57,62,66,72,76,83,89,90,91,93,96,98,99,101,105,108,109,112,116,120,123,126,127,128,129,131,132,136,137,138,139,140,141,143,145,146,149,150,152,153,154,157,159,160,163,164,165 +0412_00116 25,32,33,37,43,47,51,55,58,59,60,61,64,65,67,69,73,77,79,80,81,88,89,92,93,94,95,97,98,102,106,110,112,113,114,117,120,121,124,125,126,127,130,131,132,133,135,136,137,140,141,142,143,144,145,146,148,149,150,151,153,154,155,156,157,158,159,160,161,162,163,164,165 +0412_00117 29,41,67,73,81,88,102,106,109,112,113,114,124,125,126,127,130,143,145,148,152,153,155,157,159,160,161,162,163,164,165 +0412_00118 23,86,88,93,106,110,113,114,116,117,123,126,127,138,143,144,149,150,151,152,153,154,155,156,157,158,159,160,161,162,163,164,165 +0412_00119 23,59,64,81,88,93,106,110,113,117,123,126,127,141,143,144,149,150,151,152,154,156,157,158,159,160,161,162,163,164,165 +0412_00120 29,36,47,67,75,81,83,88,89,94,96,100,102,106,109,110,111,112,114,115,117,120,121,122,124,126,127,128,130,136,137,138,141,143,146,147,148,149,150,153,154,155,156,157,158,159,160,161,164,165 +0412_00121 25,37,53,65,66,74,77,80,82,93,97,98,100,106,110,112,113,114,117,120,121,126,127,131,133,135,137,141,142,143,149,151,153,155,156,157,158,160,161,162,163,164,165 +0412_00122 23,24,33,47,58,67,71,77,78,79,81,88,93,94,95,97,102,106,110,117,119,122,123,124,126,130,136,140,141,142,146,148,149,154,156,157,158,159,160,161,164 +0412_00123 29,51,55,58,60,61,67,73,81,86,88,102,106,108,109,112,114,116,124,126,128,129,130,132,136,138,140,141,146,147,148,149,153,155,157,159,160,164 +0412_00124 29,51,60,61,67,73,81,86,88,102,106,108,109,112,114,116,124,126,128,129,130,132,138,141,146,147,148,149,153,155,157,159,160,164 +0412_00125 29,67,73,81,86,88,93,102,106,108,112,114,116,124,126,129,130,138,141,147,148,149,153,155,157,159,160,164 +0412_00126 29,47,67,69,73,74,81,88,89,93,94,102,106,112,113,117,123,124,126,127,130,140,141,143,144,146,148,149,150,151,152,154,156,157,158,159,160,161,162,163,164,165 +0412_00127 50,66,74,76,98,99,105,109,112,113,114,121,126,127,135,137,141,143,144,145,149,151,152,153,155,156,157,158,160,161,162,163,164,165 +0412_00128 29,47,67,69,73,74,81,84,88,89,93,94,102,106,112,113,117,123,124,126,127,130,140,141,143,144,146,148,149,150,151,152,154,156,157,159,160,161,162,163,164,165 +0412_00129 72,85,86,92,93,95,108,109,110,111,115,117,122,123,126,132,133,135,136,140,141,144,146,148,149,150,153,154,155,156,157,158,159,160,161,162,163,164,165 +0412_00130 72,85,86,92,93,95,108,109,110,111,115,117,122,123,126,132,133,135,136,140,141,144,146,148,149,150,153,154,155,156,157,158,159,160,161,162,163,164,165 +0412_00131 77,78,80,85,93,119,122,125,133,135,141,142,144,145,148,149,150,156,158,160,161,162,163,165 +0412_00132 29,48,51,59,60,61,64,67,73,81,88,93,102,106,109,112,113,114,124,126,127,128,130,138,140,141,143,146,148,149,152,153,155,157,159,160,162,163,164,165 +0412_00133 37,62,65,75,77,80,85,89,90,91,92,96,97,98,104,105,106,110,111,113,117,118,120,121,122,127,129,133,136,137,142,143,144,145,147,148,150,151,154,156,158,159,161,162,163,164,165 +0412_00134 37,74,77,85,86,93,106,110,117,122,133,135,141,142,148,149,151,154,156,158,160,161,162,163,164,165 +0412_00135 25,47,53,59,64,65,74,77,80,81,82,88,93,98,100,106,114,120,121,131,133,135,137,141,142,149,151,153,155,156,158,160,161,162,163,165 +0412_00136 36,47,65,79,81,83,88,96,97,98,105,106,113,120,121,125,127,137,142,143,145,154,156,160,161,162,163,164,165 +0412_00137 24,29,48,49,56,63,67,70,71,73,81,88,94,102,106,109,112,113,114,119,122,124,126,127,128,130,133,135,138,140,143,146,148,149,152,153,155,156,157,158,159,160,161,162,163,164,165 +0412_00138 15,24,49,56,63,70,71,74,80,89,94,95,102,106,113,114,115,119,122,123,124,126,127,130,133,135,136,140,141,142,143,144,146,148,149,150,152,154,155,156,157,158,159,160,161,162,163,164,165 +0412_00139 24,49,56,63,66,70,71,74,79,80,94,97,102,104,111,112,114,115,119,122,124,130,133,135,136,140,141,142,144,146,148,149,150,151,155,156,158,159,160,161,162,163,164,165 +0412_00140 23,90,97,106,109,110,113,114,117,123,125,126,127,131,133,135,136,140,142,143,145,146,151,152,153,154,155,156,157,158,159,160,161,162,163,164,165 +0412_00141 23,93,97,106,110,113,117,123,125,126,127,131,133,135,136,140,142,143,145,146,149,151,152,154,156,157,158,159,160,161,162,163,164,165 +0412_00142 28,29,36,47,52,65,67,73,75,80,81,83,88,89,93,94,95,96,97,100,102,106,108,110,111,112,113,117,120,121,122,124,126,127,130,137,140,141,142,143,144,146,148,149,150,153,154,155,156,157,158,159,160,161,162,164,165 +0412_00143 66,74,75,85,86,98,100,108,111,112,115,118,121,122,128,129,137,138,141,145,147,148,149,153,155,158,160,161,162,163,165 +0412_00144 25,32,33,37,43,51,55,58,60,61,65,67,69,73,77,80,88,89,91,92,93,94,97,98,102,104,106,110,111,112,113,117,120,121,123,124,125,126,127,130,131,132,133,135,136,137,140,141,142,143,144,145,146,148,149,150,151,153,154,155,156,157,158,159,160,161,162,163,164,165 +0412_00145 16,19,22,50,57,66,72,74,76,89,91,96,98,99,105,109,112,115,116,120,123,126,127,128,132,136,137,138,139,140,141,143,145,146,149,150,152,153,154,155,157,159,160,163,164,165 +0412_00146 23,72,74,97,106,109,110,113,114,117,123,126,127,133,135,138,140,141,143,144,146,149,150,151,152,153,154,155,156,157,158,159,160,161,162,163,164,165 +0412_00147 57,66,74,75,85,86,95,98,100,108,112,115,120,121,122,128,132,137,138,141,145,148,149,152,153,155,157,158,160,161,162,163,164,165 +0412_00148 28,29,47,52,65,67,70,73,75,77,80,81,88,92,93,94,95,97,98,100,102,105,106,108,110,111,112,113,117,120,121,122,124,125,126,127,130,137,142,143,144,145,146,148,149,150,153,154,155,156,157,158,159,160,161,162,163,164,165 +0412_00149 23,82,90,95,100,104,106,109,110,111,113,114,117,123,125,126,127,128,132,138,140,143,145,146,147,151,152,153,154,155,156,157,158,159,160,161,162,163,164,165 +0412_00150 57,72,83,85,92,93,95,96,110,117,122,123,126,133,135,136,137,140,141,144,146,148,149,150,152,154,156,157,158,159,160,161,162,163,164,165 +0412_00151 28,29,47,67,73,75,81,83,85,88,89,92,93,96,97,100,102,105,106,108,110,112,117,121,122,124,126,127,130,136,137,140,143,144,146,148,149,150,153,154,155,156,157,158,159,160,161,162,163,164,165 +0412_00152 39,40,48,51,55,57,58,60,61,66,67,73,74,83,88,93,96,102,105,106,108,109,112,113,114,123,124,126,127,130,136,137,140,141,143,144,146,148,149,150,152,153,155,157,159,160,162,163,164,165 +0412_00153 23,74,93,106,110,113,117,123,126,127,141,143,149,151,152,154,156,157,158,159,160,161,162,163,164,165 +0412_00154 57,66,72,74,83,85,86,95,96,97,100,105,108,109,111,112,114,115,116,118,120,122,123,128,129,132,137,138,141,147,148,149,152,153,155,157,158,159,160,161,163,164,165 +0412_00155 25,65,77,80,98,106,120,121,125,133,135,137,142,145,149,151,156,158,160,161,162,163,165 +0412_00156 29,67,73,81,88,93,102,106,108,109,112,114,123,124,126,128,129,130,132,136,138,140,141,146,148,149,153,154,155,157,159,160,164 +0412_00157 25,47,53,59,64,65,74,77,80,81,88,93,98,106,120,121,131,133,135,137,141,142,149,151,156,158,160,161,162,163,165 +0412_00158 25,47,53,59,64,65,66,74,77,80,81,82,88,93,98,100,106,112,114,120,121,131,133,135,137,141,142,149,151,153,155,156,158,160,161,162,163,165 +0412_00159 16,19,22,50,53,57,66,72,76,82,89,90,91,96,98,99,104,105,109,112,115,116,120,127,128,129,131,132,137,138,139,140,143,145,146,149,150,152,153,154,155,157,159,160,163,164,165 +0412_00160 24,29,49,56,63,67,70,71,73,81,88,94,102,106,109,112,113,114,119,122,124,125,126,127,130,133,135,140,143,145,146,148,152,153,155,156,157,158,159,160,161,162,163,164,165 +0412_00161 29,48,52,62,65,67,73,75,81,88,92,94,95,97,98,102,106,109,110,112,113,114,117,120,121,122,124,125,126,127,128,130,133,135,137,138,140,142,143,144,145,146,148,149,150,153,154,155,156,157,158,159,160,161,162,163,164,165 +0412_00162 23,54,74,79,92,95,106,110,117,123,126,131,136,141,142,146,149,151,152,154,156,157,158,159,160,161,162,163,164,165 +0412_00163 29,37,48,52,62,65,67,73,75,77,79,80,81,83,88,94,95,96,97,102,106,109,110,112,113,114,117,120,121,122,124,126,127,128,130,133,135,137,138,142,143,146,148,149,153,155,156,157,158,159,160,161,162,163,164,165 +0412_00164 23,29,67,73,81,85,88,89,92,93,102,106,108,109,110,111,112,114,116,117,122,123,124,126,128,130,132,136,138,140,141,146,148,149,153,154,155,156,157,158,159,160,161,164 +0412_00165 25,33,39,40,48,55,58,60,61,65,67,73,74,77,80,81,82,86,88,92,93,94,97,98,100,102,106,108,110,112,113,114,115,116,117,118,120,121,122,124,126,127,130,133,135,136,137,141,142,143,144,146,147,148,149,150,151,153,155,156,157,158,159,160,161,162,163,164,165 +0412_00166 53,57,89,99,105,108,113,115,116,118,123,127,128,129,131,132,136,137,139,140,143,144,146,147,152,154,157,159,160,162,163,164,165 +0412_00167 28,29,47,52,65,67,70,73,75,77,80,81,88,92,94,95,97,98,100,102,105,106,109,110,111,112,113,114,117,120,121,122,124,125,126,127,128,130,137,138,142,143,144,145,146,148,149,150,153,154,155,156,157,158,159,160,161,162,163,164,165 +0412_00168 29,67,81,88,102,106,109,112,114,115,118,124,126,128,130,138,141,147,148,149,153,155,157,159,160,164 +0412_00169 24,29,48,49,56,63,67,70,71,73,81,88,93,94,102,106,112,113,119,122,124,126,127,130,133,135,140,143,146,148,149,152,156,157,158,159,160,161,162,163,164,165 +0412_00170 66,74,85,92,100,108,110,112,116,117,122,141,148,149,153,154,155,156,158,160,161,162,163,164,165 +0412_00171 29,48,59,64,69,74,81,88,90,93,94,102,106,109,112,113,114,117,124,126,127,130,141,143,144,146,148,149,150,151,152,153,155,156,157,158,159,160,161,162,163,164,165 +0412_00172 52,66,69,74,92,94,95,110,112,114,117,122,124,125,136,141,142,145,148,149,151,154,155,156,158,159,160,161,162,163,164,165 +0412_00173 17,25,65,77,80,98,106,120,121,125,133,135,137,142,145,149,151,156,158,160,161,162,163,165 diff --git a/processed_data/0412/0412_fingerprints_pubchem_canonical_success.tsv b/processed_data/0412/0412_fingerprints_pubchem_canonical_success.tsv new file mode 100644 index 000000000..612df5934 --- /dev/null +++ b/processed_data/0412/0412_fingerprints_pubchem_canonical_success.tsv @@ -0,0 +1,174 @@ +id bits.on +0412_00001 10,11,15,19,20,31,34,284,285,286,287,294,300,305,315,345,352,353,367,369,375,394,408,412,421,426,440,444,452,457,644 +0412_00002 10,11,15,16,19,20,284,285,286,287,300,301,309,333,345,352,353,366,375,381,391,394,395,399,407,421,440,441,444,452,453,516,519,523,536,541,580,593,618,638,644,683,686,687,688 +0412_00003 10,15,19,20,31,34,284,287,294,300,305,315,367,369,375,408,412,426,457 +0412_00004 10,11,12,15,16,17,19,179,181,182,184,185,186,256,257,284,285,286,287,300,301,333,334,341,345,346,352,356,357,359,366,371,372,373,374,375,376,377,385,388,391,394,395,397,399,404,417,419,421,431,432,435,436,442,443,446,447,448,450,452,454,465,468,471,473,483,491,492,496,503,507,516,517,518,519,521,522,524,525,531,539,540,541,546,547,550,553,556,557,561,565,571,577,578,579,583,585,586,593,596,600,601,604,608,609,614,619,629,634,635,636,641,645,646,647,655,657,658,661,665,666,669,678,679,684,709,710 +0412_00005 10,11,15,19,20,21,31,34,284,285,286,287,294,300,315,345,350,352,353,354,366,367,369,375,391,393,394,408,412,421,426,440,444,452,457,529,541,644,647 +0412_00006 10,11,12,19,20,21,31,34,35,179,180,256,284,285,287,294,315,333,334,345,347,350,353,354,356,357,367,369,371,372,375,381,385,406,408,412,417,421,431,435,441,442,444,447,453,471,491,517,521,525,536,553,557,565,571,579,580,583,585,596,598,600,604,609,615,619,635,638,641,642,656,661,665,669,678,679,680,681,685,689,690,693,697,699,705,709,710,711 +0412_00007 10,11,12,19,20,21,31,32,34,35,284,285,287,315,345,347,353,367,375,408,412 +0412_00008 10,11,12,13,15,19,20,21,179,180,186,187,256,258,284,285,286,287,302,333,334,341,342,345,347,352,353,356,357,367,371,372,375,381,382,383,385,396,406,417,419,421,431,432,435,441,442,443,444,447,453,462,471,477,491,499,517,521,525,536,539,542,543,549,553,556,557,565,566,571,574,575,577,579,580,583,585,590,595,596,598,600,604,605,607,609,615,619,620,621,627,633,635,638,641,642,652,656,661,665,667,669,678,679,680,681,685,689,690,691,693,694,697,699,701,705,709,710,711,713,756,757,819,820 +0412_00009 10,11,12,15,19,34,284,285,286,287,294,333,345,346,350,352,354,366,369,375,391,392,413,421,452,490,508,541,614,646,647,657 +0412_00010 10,11,12,13,15,16,19,20,21,144,146,147,179,180,186,187,193,194,256,258,260,284,285,286,287,300,301,333,334,338,341,342,345,352,353,356,357,371,372,375,377,378,381,382,383,385,391,394,395,399,406,417,421,431,435,438,440,442,444,447,450,452,453,463,465,471,477,478,491,499,503,516,517,519,521,523,525,536,538,542,543,546,547,549,550,553,557,565,566,567,571,574,575,579,580,583,585,590,593,595,596,598,600,601,604,605,606,607,608,609,613,614,615,616,619,620,621,627,633,634,635,638,641,642,644,646,651,652,656,660,661,665,666,667,669,678,679,680,681,684,685,689,690,691,693,697,698,699,700,701,702,705,709,710,711,713,715,778 +0412_00011 10,11,12,13,19,20,21,116,117,144,148,284,285,287,333,334,335,336,340,342,345,347,353,367,375,381,406,417,421,431,433,435,441,442,444,447,453,491,517,525,536,554,557,565,574,580,582,583,595,600,615,620,638,641,643,661,665,667,672,673,679,680,681,685,689,690,697,709,710,711,712,713 +0412_00012 10,11,12,15,16,19,20,31,34,179,180,181,182,186,256,257,258,284,285,286,287,315,333,341,345,346,347,352,353,356,358,359,366,367,371,372,373,374,375,377,378,382,385,387,388,391,397,404,408,412,417,419,432,435,436,438,442,443,446,447,448,450,454,462,465,471,473,483,486,491,492,496,498,500,503,507,517,521,522,524,525,531,539,540,541,543,544,546,547,548,550,553,556,557,565,567,570,571,577,578,579,583,585,586,593,596,600,601,604,608,609,612,614,619,629,634,635,641,657,658,660,661,665,666,669,678,679,680,684,771,834 +0412_00013 10,11,12,13,15,19,20,179,180,186,187,256,258,284,285,286,287,333,334,339,341,345,346,352,353,356,357,366,367,371,372,375,377,378,381,385,391,392,406,417,421,431,435,438,440,441,442,444,447,450,452,453,465,471,491,496,517,521,525,536,537,541,546,550,553,557,565,567,571,579,580,583,585,586,593,596,598,600,601,603,604,608,609,614,616,619,629,634,635,641,646,647,657,658,660,661,665,666,669,678,679,680,684,685,689,693,697,698,705,709,710,711,735,759,798,822 +0412_00014 10,11,12,15,16,19,20,21,31,34,179,181,182,256,257,284,285,286,287,315,333,345,347,352,353,356,359,360,367,371,372,375,376,377,380,382,385,388,390,391,397,404,406,408,412,417,419,435,439,442,443,447,450,451,454,465,473,477,483,485,488,496,499,503,505,507,520,524,531,539,540,542,543,546,547,549,550,556,561,566,573,574,576,586,590,594,595,597,602,605,613,614,615,621,622,627,629,633,637,639,640,653,654,655,657,658,667,675 +0412_00015 10,11,12,15,19,20,144,147,179,180,256,257,284,285,286,287,302,333,334,339,341,342,345,346,352,353,356,357,366,367,371,372,375,382,385,391,396,406,410,417,421,431,433,435,440,442,444,447,452,465,471,477,491,494,499,515,521,525,536,541,542,543,549,550,553,554,557,565,566,571,574,575,579,580,581,582,583,585,589,590,593,595,596,598,600,604,605,607,608,609,614,615,620,621,624,626,627,629,633,634,635,638,639,641,642,643,646,647,652,656,657,661,665,667,669,672,673,678,679,680,681,683,684,685,686,687,688,709,710,711 +0412_00016 10,11,12,15,16,19,20,31,34,179,181,182,256,257,284,285,286,287,315,333,334,336,341,345,347,352,353,356,358,359,360,367,371,372,375,376,377,380,382,385,388,390,391,397,404,408,412,417,419,432,435,438,439,442,443,447,450,451,454,465,473,483,485,488,491,496,499,503,505,507,520,524,525,531,539,540,542,543,546,547,549,550,556,557,561,571,573,574,575,586,593,594,597,600,601,602,607,614,620,622,629,634,637,638,639,652,653,655,657,658,666,675 +0412_00017 10,11,12,19,20,31,34,35,179,180,256,284,285,287,294,315,333,334,342,345,353,354,356,357,367,369,371,372,375,382,383,384,385,408,412,413,417,431,435,442,447,471,491,499,501,508,517,521,525,532,533,542,543,549,553,557,565,571,574,575,579,583,585,587,596,600,604,607,609,619,620,635,638,641,642,652,656,661,665,669,678,679,680,681,689,690,700,709,710,711,721,736,758,784,799,821 +0412_00018 10,11,12,15,16,116,117,179,180,181,182,186,256,257,258,284,285,286,300,333,334,336,341,345,352,356,358,359,371,372,375,376,377,378,380,385,388,390,391,393,394,397,404,417,419,432,435,438,442,443,447,450,451,454,465,471,473,483,485,488,491,496,503,505,507,517,520,521,524,525,531,539,540,546,547,550,553,556,557,561,565,571,573,579,583,585,586,593,594,596,597,600,601,602,604,608,609,614,619,622,629,634,635,637,641,644,655,658,661,665,666,669,675,678,679,680,684,689,709,710 +0412_00019 10,11,12,13,14,15,19,20,21,22,144,145,148,151,179,182,183,186,189,193,284,285,286,287,333,334,336,339,340,341,342,345,346,347,348,352,353,366,367,368,375,381,391,392,406,417,421,431,433,435,441,442,444,447,453,491,517,525,536,541,554,557,564,567,568,580,582,583,593,600,611,614,615,616,638,640,641,643,660,661,662,663,672,673,679,680,681,682,683,685,689,690,691,693,694,695,697,698,699,700,701,702,705,707,709,710,711,713,841,861 +0412_00020 10,11,12,13,15,19,20,34,179,182,183,186,284,285,286,287,294,302,309,333,334,336,341,342,345,347,350,352,353,354,367,369,375,396,407,413,417,419,421,431,432,433,442,443,444,491,499,508,525,536,539,540,554,556,557,580,583,587,618,638,641,659,661,672,679,680,681,685,689,690,693,694,697,698,699,705,709,710,711,713 +0412_00021 10,11,12,13,15,16,19,20,144,146,147,179,180,186,187,256,257,258,260,284,285,286,287,301,309,333,334,335,340,342,345,346,347,352,353,356,357,366,367,371,372,374,375,376,380,382,383,385,390,391,397,404,406,407,417,419,423,431,435,442,447,448,451,454,468,471,477,485,487,488,491,492,497,499,505,516,517,518,520,521,522,525,541,542,543,549,553,557,561,565,566,567,568,571,572,573,574,575,579,583,585,590,593,595,596,597,600,604,605,607,609,613,614,615,618,619,620,621,627,633,635,637,638,641,642,652,655,656,660,661,663,664,665,667,669,678,679,680,681,689,690,697,698,699,700,709,710,711,712,713,715,778 +0412_00022 10,11,12,15,16,19,20,31,34,179,181,182,256,257,284,285,286,287,315,333,341,345,346,352,353,356,358,359,366,367,371,372,375,376,377,380,382,385,388,390,391,392,397,404,408,412,417,419,432,435,438,442,443,447,450,451,454,465,473,483,485,488,491,496,499,503,505,507,520,524,525,531,539,540,541,542,543,546,547,549,550,556,557,561,571,573,574,575,586,593,594,597,600,601,602,607,614,620,622,629,634,637,638,639,652,653,655,657,658,666,675 +0412_00023 10,11,12,13,19,20,21,144,150,179,180,185,186,187,192,193,200,256,258,284,285,287,333,334,336,340,342,345,347,353,356,357,367,371,372,375,382,383,385,406,417,421,431,433,435,442,444,447,471,477,491,494,499,517,521,525,536,542,543,545,549,553,554,557,565,566,568,571,574,575,576,579,580,582,583,585,590,595,596,598,600,604,605,607,609,615,619,620,621,624,626,627,631,633,635,638,640,641,642,643,652,654,656,661,663,665,667,669,672,673,678,679,680,681,682,685,687,689,690,691,693,694,697,698,699,700,701,702,705,706,709,710,711,713,715,720,735,736,741,757,762,778,783,798,799,804,820,825 +0412_00024 10,11,12,15,16,19,20,21,31,34,144,146,147,179,181,182,256,257,258,259,284,285,286,287,301,315,333,334,341,345,346,347,352,353,356,357,358,359,360,366,367,371,372,373,374,375,376,377,379,380,381,382,385,388,389,390,391,397,404,406,408,412,417,419,421,423,431,432,435,436,438,439,441,442,443,444,446,447,448,450,451,453,454,465,468,473,478,483,485,487,488,491,492,494,496,497,499,503,505,507,516,518,520,522,524,525,531,536,539,540,541,542,543,546,547,549,550,554,556,557,561,571,573,574,575,577,578,580,581,586,593,594,595,597,601,602,605,614,615,617,620,622,624,625,629,634,637,638,639,645,653,655,657,658,666,667,672,673,674,675,709 +0412_00025 10,11,12,19,20,31,34,35,284,285,287,294,315,345,347,350,353,354,367,369,375,408,412,413,508,659 +0412_00026 10,11,12,19,20,31,34,35,284,285,287,294,315,333,345,347,350,353,354,367,369,375,408,412,426,457 +0412_00027 10,11,12,15,19,34,179,180,284,285,286,287,294,333,339,341,345,346,350,352,354,366,369,375,391,392,413,421,452,490,508,541,583,593,614,646,647,657,680,684 +0412_00028 10,11,12,15,19,34,179,180,256,284,285,286,287,294,333,334,345,346,350,352,354,356,357,366,369,371,372,375,385,391,392,413,417,421,431,435,442,447,452,471,490,491,508,517,521,525,541,553,557,565,571,579,583,585,587,596,600,604,609,614,619,635,641,646,647,657,661,665,669,678,679,680,689,709,710,711 +0412_00029 10,11,12,13,15,16,19,20,21,34,144,150,179,180,256,284,285,286,287,306,333,334,338,342,345,347,353,356,357,366,367,371,372,375,381,382,383,385,391,406,417,421,431,435,442,447,452,453,471,477,491,499,517,521,525,541,542,543,545,549,553,557,565,566,568,571,574,575,579,583,585,590,595,596,600,604,605,607,609,613,615,619,620,621,623,627,631,633,635,638,641,642,647,652,656,661,663,665,667,669,678,679,680,681,689,690,691,697,698,699,700,701,702,709,710,711,736,757,762,799,820,825 +0412_00030 10,11,12,13,15,19,20,21,116,117,144,149,150,179,183,284,285,286,287,333,334,335,336,345,352,353,366,367,375,381,391,392,406,417,421,431,435,440,441,442,444,447,452,453,465,491,525,536,541,554,557,580,583,593,600,613,614,638,641,646,647,651,657,661,672,679,680,681,684,685,689,693,697,705,709,710,711,712,713 +0412_00031 10,11,12,13,15,16,19,34,179,180,181,182,186,256,284,285,286,287,294,333,334,337,339,341,345,346,352,356,366,369,371,372,375,376,377,378,385,391,392,413,417,419,421,435,438,442,447,450,451,452,454,465,471,476,488,490,491,496,503,517,520,521,525,541,546,547,550,553,557,561,565,571,579,583,585,586,593,596,597,600,601,604,608,609,614,619,629,634,635,637,641,646,647,655,658,661,665,666,669,675,678,679,680,684 +0412_00032 10,11,12,15,16,19,20,31,34,179,181,182,256,257,284,285,286,287,315,333,341,345,346,347,352,353,356,358,359,366,367,371,372,375,376,377,380,382,385,388,390,391,392,397,404,408,412,417,419,432,435,438,442,443,447,450,451,454,465,473,483,485,488,491,496,499,503,505,507,520,524,525,531,539,540,541,542,543,546,547,549,550,556,557,561,571,573,574,575,586,593,594,597,600,601,602,607,614,620,622,629,634,637,638,639,652,653,655,657,658,666,675 +0412_00033 10,11,12,13,15,19,20,34,179,183,284,285,286,287,294,302,309,333,334,336,341,342,345,347,350,352,353,354,367,369,375,396,407,413,417,419,421,431,432,433,442,443,444,491,499,508,525,536,539,540,554,556,557,580,583,587,618,638,641,659,661,672,679,680,681,685,689,690,693,694,697,698,699,709,710,711 +0412_00034 10,11,12,13,19,20,116,117,144,148,284,285,287,333,334,335,336,340,342,345,347,353,367,375,381,406,417,421,431,433,435,441,442,444,447,453,491,517,525,536,554,557,574,580,582,583,595,600,615,620,638,641,643,661,667,672,679,680,681,685,689,690,697,709,710,711,712,713 +0412_00035 10,11,12,19,20,21,31,32,34,35,36,284,285,287,294,315,345,347,353,367,369,375,408,412 +0412_00036 10,11,12,13,19,20,21,144,150,179,180,256,284,285,287,333,334,342,345,347,353,356,357,367,368,371,372,375,381,382,383,385,406,417,431,435,442,447,471,477,491,499,521,525,542,543,545,549,553,557,564,565,566,568,571,574,575,579,583,585,590,595,596,600,604,605,607,609,611,615,619,620,627,631,635,638,641,642,652,656,661,662,663,665,667,669,678,679,680,681,682,689,690,691,697,699,700,701,702,709,710,711,713,715,736,756,762,778,799,819,825 +0412_00037 10,11,12,13,15,16,19,20,34,144,150,179,180,256,284,285,286,287,306,333,334,338,342,345,346,352,353,356,357,366,371,372,375,381,382,383,385,391,406,417,421,431,435,442,447,452,453,471,477,491,499,517,521,525,541,542,543,545,549,553,557,565,566,568,571,574,575,579,583,585,590,593,595,596,600,604,605,607,609,613,614,615,619,620,621,623,627,631,633,635,638,641,642,647,652,656,657,661,663,665,667,669,678,679,680,681,689,690,691,697,698,699,700,701,702,709,710,711,736,757,762,799,820,825 +0412_00038 10,11,12,13,15,19,20,179,180,181,182,186,187,193,256,257,258,260,284,285,286,287,333,340,342,345,346,347,352,353,356,359,366,367,371,372,373,374,375,377,382,383,385,388,391,397,404,406,417,419,435,436,442,443,446,447,448,450,454,465,471,473,477,483,491,492,496,499,503,507,517,521,522,524,525,531,539,540,541,542,543,546,547,549,550,553,556,557,565,566,568,571,574,575,577,578,579,583,585,586,590,593,595,596,600,601,604,605,607,608,609,613,614,615,619,620,621,627,629,633,634,635,638,641,642,652,656,657,658,661,663,665,666,667,669,678,679,680,681,682,684,690,692,720,783 +0412_00039 10,11,12,13,19,20,21,144,145,150,151,179,180,256,284,285,287,333,334,335,338,342,345,353,356,357,371,372,375,381,385,406,417,421,431,435,441,442,444,447,453,471,477,491,499,521,525,536,553,554,557,565,568,571,574,579,580,583,585,595,596,598,600,604,609,615,619,620,635,638,641,642,656,661,663,665,667,669,672,678,679,680,681,685,689,690,693,697,698,699,705,709,710,711,712,713,714,735,756,777,798,819 +0412_00040 10,11,12,13,19,20,21,34,179,180,186,187,256,284,285,287,333,334,335,340,342,345,347,353,356,357,367,371,372,375,382,383,385,406,417,418,428,429,431,435,442,447,459,471,477,491,499,517,521,525,542,543,549,553,557,565,566,568,571,574,575,579,583,585,590,595,596,600,604,605,607,609,615,619,620,621,627,633,635,638,641,642,652,656,661,663,665,667,669,678,679,680,681,689,690,697,698,700,709,710,711,712,713,715,778,825 +0412_00041 10,11,12,19,20,31,34,35,179,180,256,284,285,287,294,315,333,342,345,347,350,353,354,356,367,369,371,372,375,382,383,384,385,408,412,413,417,435,442,447,471,491,499,501,508,517,521,525,532,533,542,543,549,553,557,565,571,574,575,579,583,585,587,596,600,604,607,609,619,620,635,638,641,642,652,656,661,665,669,678,679,680,681,690,721,784 +0412_00042 10,11,12,13,15,16,19,34,179,180,186,187,256,258,284,285,286,287,294,300,333,334,336,337,341,342,345,352,353,356,357,371,372,375,376,377,378,382,383,385,391,393,394,406,417,422,431,435,438,442,447,450,465,471,477,491,496,499,509,512,517,521,525,542,543,546,549,550,553,557,561,565,566,571,574,575,579,583,585,586,590,593,595,596,600,601,604,605,607,608,609,614,615,619,620,621,627,629,633,634,635,637,638,641,642,644,652,655,656,658,661,665,666,667,669,675,678,679,680,681,683,684,689,690,697,698,699,700,709,710,711,713,722,735,736,759,785,798,799,822 +0412_00043 10,11,12,13,15,19,20,116,117,179,180,186,187,256,258,284,285,286,287,333,334,335,336,340,342,345,347,352,353,356,357,367,371,372,375,381,382,383,385,406,417,420,421,430,431,435,441,442,444,447,453,471,477,491,499,517,521,525,536,542,543,549,553,557,565,566,569,571,574,575,579,580,583,585,590,595,596,600,604,605,607,609,615,619,620,621,627,633,635,638,641,642,652,656,661,665,667,669,677,678,679,680,681,682,685,689,690,697,699,700,709,710,711,712,713,736,799 +0412_00044 10,11,12,13,19,20,116,117,144,148,284,285,287,333,334,335,336,340,342,345,347,353,367,375,381,406,417,421,431,433,435,441,442,444,447,453,491,517,525,536,554,557,565,574,580,582,583,595,600,615,620,638,641,643,661,665,667,672,679,680,681,685,689,690,697,709,710,711,712,713 +0412_00045 10,11,12,15,16,19,20,21,179,180,256,284,285,286,300,302,333,334,339,341,345,346,352,356,357,366,371,372,375,377,378,385,391,393,394,396,402,417,424,431,435,438,442,447,450,455,456,465,471,491,496,503,515,521,525,529,541,546,547,548,550,553,557,559,565,570,571,579,583,585,586,593,594,596,600,601,602,604,608,609,612,614,619,629,634,635,641,644,649,657,658,661,665,666,669,678,679,680,684,689,697,709,710,711,713,717,738,750,756,759,771,780,801,813,819,822,834 +0412_00046 10,11,12,13,15,16,19,20,21,144,146,147,179,180,186,187,256,257,258,260,284,285,286,287,301,302,333,334,338,341,342,345,346,347,352,353,356,357,358,359,366,367,371,372,375,377,381,382,383,385,388,391,396,397,406,417,419,421,423,431,432,435,436,438,441,442,443,444,447,448,450,453,454,465,468,471,477,478,491,494,496,497,499,516,517,521,522,524,525,531,536,539,540,541,542,543,546,549,550,553,554,556,557,565,566,571,574,575,579,580,583,585,586,590,593,594,595,596,598,600,601,602,604,605,607,609,613,614,615,617,619,620,621,622,624,627,629,633,634,635,638,639,641,642,645,652,653,656,658,661,665,666,667,669,672,673,678,679,680,681,685,689,690,693,699,700,705,709,710,711,714,777 +0412_00047 10,11,12,13,19,20,179,180,186,187,193,194,256,258,260,284,285,287,333,334,335,342,345,347,353,356,357,367,371,372,375,382,383,385,406,417,431,435,442,447,471,477,491,499,517,521,525,542,543,549,553,557,565,566,571,574,575,579,583,585,590,595,596,600,604,605,607,609,615,619,620,621,627,633,635,638,641,642,652,656,661,665,667,669,678,679,680,681,682,689,690,697,698,699,700,709,710,711,712,713,715,736,778,799 +0412_00048 10,11,12,13,15,16,19,179,180,181,182,186,187,193,256,257,258,260,284,285,286,287,333,334,335,341,345,347,352,353,356,357,358,359,366,367,371,372,374,375,376,377,378,380,382,385,386,387,388,390,391,397,404,406,417,419,431,432,435,438,442,443,447,448,450,451,454,465,471,473,477,483,485,488,491,492,496,499,503,505,507,517,520,521,522,524,525,531,539,540,541,542,546,547,549,550,553,556,557,561,565,566,571,573,574,575,577,579,583,585,586,590,593,594,595,596,597,600,601,602,604,605,607,608,609,613,614,615,619,620,621,622,627,629,633,634,635,637,638,639,641,642,652,653,655,656,658,661,665,666,667,669,675,678,679,680,681,684,689,690,697,698,699,709,710,711,712,713,714,759,777,822 +0412_00049 10,11,12,13,14,15,19,20,21,22,144,147,179,182,183,185,186,189,193,196,200,207,284,285,286,287,300,309,333,334,336,338,339,340,341,342,345,346,347,348,352,353,366,367,368,375,381,391,393,394,406,407,417,421,431,435,441,442,444,447,453,491,517,525,529,536,541,557,564,565,567,568,572,574,580,582,583,593,595,600,611,614,615,616,618,620,638,640,641,642,643,644,660,661,662,663,664,665,667,668,679,680,681,682,683,685,687,689,690,691,693,694,697,698,699,701,702,705,706,709,710,711,713 +0412_00050 10,11,12,13,19,20,21,31,179,180,186,187,193,194,256,258,260,284,285,287,315,333,334,342,345,353,356,357,371,372,375,382,383,385,408,412,417,426,431,435,442,447,457,471,491,499,517,521,525,542,543,549,553,557,565,571,574,575,579,583,585,596,600,604,607,609,619,620,635,638,641,642,652,656,661,665,669,678,679,680,681,689,690,709,710,711,715,778 +0412_00051 10,11,15,16,19,20,34,284,285,286,287,294,300,302,333,334,345,346,352,354,366,369,375,381,391,393,394,396,413,415,419,421,436,443,448,452,453,458,466,508,529,539,541,560,647 +0412_00052 10,11,15,16,19,20,34,284,285,286,287,294,300,302,333,341,345,350,352,354,366,369,375,381,391,393,394,396,413,415,419,421,432,443,452,453,458,466,508,529,539,540,541,560,587,647 +0412_00053 10,11,12,15,16,19,20,284,285,286,287,300,333,345,346,347,352,353,366,367,375,381,391,392,393,394,406,421,452,453,529,541,560,594,613,614,644,646,647 +0412_00054 10,11,15,19,20,144,146,147,256,257,284,285,286,287,300,302,333,342,345,352,353,356,359,371,372,375,377,382,385,388,394,396,400,417,419,421,424,433,435,440,442,443,444,447,450,452,455,465,491,494,499,503,515,524,525,528,531,536,539,540,542,543,546,547,549,550,554,556,557,559,571,574,580,581,582,589,593,600,601,624,625,626,634,639,643,644,653,666,672,674 +0412_00055 10,11,15,16,19,20,34,284,285,286,287,294,300,302,352,353,354,366,369,375,381,391,392,393,394,396,413,419,421,440,443,444,452,453,508,529,541,560,647 +0412_00056 10,11,19,20,21,31,34,35,284,285,287,294,315,345,350,354,367,369,375,408,412,413,415,426,457,458,466,508,659 +0412_00057 10,11,15,16,19,20,34,284,285,286,287,294,300,302,345,352,354,366,369,375,381,391,393,394,396,413,419,421,443,452,453,508,529,540,541,560,647 +0412_00058 10,11,19,20,21,31,34,35,284,285,287,294,315,345,350,354,367,369,375,408,412,413,415,426,457,458,460,466,508,659 +0412_00059 10,11,12,15,16,19,20,34,284,285,286,287,294,300,302,333,334,335,341,345,350,352,354,366,369,375,381,391,393,394,396,413,415,419,421,432,443,452,453,458,466,508,529,539,540,541,560,587,647,709,712 +0412_00060 10,11,12,15,16,19,20,144,146,147,179,180,256,257,258,284,285,286,287,300,333,341,345,352,356,358,359,367,371,372,375,376,377,378,380,381,385,387,388,390,391,393,394,397,400,401,404,406,417,419,421,432,435,438,442,443,447,450,451,452,453,454,465,471,473,483,485,486,488,489,491,496,500,503,505,507,517,520,521,524,525,528,531,539,540,546,547,548,550,553,556,557,560,561,565,570,571,573,577,579,583,585,586,593,596,597,600,601,604,608,609,612,614,619,629,634,635,637,641,644,648,655,658,661,665,666,669,675,678,679,680,684,771,834 +0412_00061 10,11,12,15,179,180,186,187,256,258,284,285,286,300,333,341,345,352,356,371,372,377,378,385,391,393,394,417,435,438,442,447,450,465,471,491,496,503,517,521,525,546,547,550,553,557,565,571,578,579,583,585,586,593,596,600,601,604,608,609,614,619,629,634,635,641,644,657,658,661,665,666,669,678,679,680,684 +0412_00062 10,11,15,19,20,21,31,284,285,286,287,300,315,333,342,345,352,353,366,367,375,391,393,394,408,412,417,421,426,435,440,442,444,447,452,457,465,499,525,529,541,554,600,644,647,672 +0412_00063 10,11,12,15,19,20,21,31,284,285,286,287,315,333,342,345,352,353,366,367,375,391,392,408,412,417,421,426,435,440,442,444,447,452,457,465,499,525,541,554,600,647,672 +0412_00064 10,11,12,15,16,19,20,144,149,150,179,181,182,256,257,284,285,286,287,300,309,333,334,336,337,341,345,346,352,353,356,357,358,359,366,371,372,373,374,375,376,377,381,385,388,391,393,394,397,404,407,417,419,421,431,432,435,436,438,439,440,441,442,443,444,446,447,448,450,451,452,453,454,465,471,473,483,488,491,492,494,496,503,507,517,520,521,522,524,525,531,536,537,539,540,541,546,547,549,550,553,554,556,557,565,570,571,574,575,577,578,579,580,581,583,585,586,593,596,597,598,600,601,604,608,609,612,614,618,619,620,624,625,629,634,635,638,639,641,642,646,656,657,658,661,665,666,668,669,672,673,674,678,679,680,681,683,684,685,686,692,696,703,709,710,711,713 +0412_00065 10,11,12,19,31,34,35,179,180,256,284,285,287,293,294,315,333,345,347,349,353,354,356,367,371,372,375,384,385,408,417,435,442,447,471,491,517,521,525,532,533,553,557,565,571,579,583,585,596,600,604,609,619,635,641,661,665,669,678,679,680 +0412_00066 10,11,12,15,16,19,20,21,34,284,285,286,287,294,300,302,333,334,335,341,345,350,352,354,366,369,375,381,391,393,394,396,413,415,419,421,432,443,452,453,458,460,466,508,529,539,540,541,560,587,647,709,712 +0412_00067 10,11,12,15,16,34,144,146,147,151,153,154,179,180,256,257,258,259,260,284,285,286,294,300,333,341,345,350,352,354,356,358,359,360,366,369,371,372,374,376,377,378,380,384,385,387,388,390,391,393,394,397,400,401,404,413,417,419,422,432,435,438,439,442,443,447,448,450,451,454,465,471,473,474,475,476,481,483,485,486,488,489,490,491,492,496,500,501,503,505,507,508,509,517,520,521,522,524,525,528,531,532,534,539,540,541,546,547,548,550,553,556,557,561,565,570,571,573,577,579,583,585,586,587,593,596,597,600,601,604,608,609,612,614,619,629,634,635,637,641,644,655,657,658,661,665,666,669,675,678,679,680,684,771,834 +0412_00068 10,11,12,15,19,20,21,34,179,180,256,284,285,286,287,294,300,333,334,342,345,353,354,356,357,366,369,371,372,375,381,382,383,384,385,391,393,394,406,413,415,417,421,431,435,442,447,452,453,458,460,466,471,477,491,499,501,508,521,525,529,532,541,542,543,549,553,557,560,565,566,571,574,575,579,583,585,587,590,595,596,600,604,605,607,609,613,619,620,623,627,635,638,641,642,647,652,656,661,665,667,669,678,679,680,681,689,690,698,700,709,710,711,721,735,736,758,784,798,799,821 +0412_00069 10,11,12,15,19,20,21,34,179,180,256,284,285,286,287,294,300,333,334,342,345,350,353,354,356,357,366,369,371,372,375,381,382,383,385,391,393,394,406,413,415,417,421,431,435,442,447,452,453,458,460,466,471,477,491,499,508,517,521,525,529,541,542,543,549,553,557,560,565,566,571,574,575,579,583,585,587,590,595,596,600,604,605,607,609,613,619,620,623,627,635,638,641,642,647,652,656,659,661,665,667,669,678,679,680,681,689,690,699,709,710,711,757,820 +0412_00070 10,11,12,15,19,20,34,179,180,256,284,285,286,287,294,300,333,334,342,345,350,353,354,356,357,366,369,371,372,375,381,382,383,385,391,393,394,406,413,415,417,421,431,435,442,447,452,453,458,466,471,477,491,499,508,517,521,525,529,541,542,543,549,553,557,560,565,566,571,574,575,579,583,585,587,590,595,596,600,604,605,607,609,613,619,620,623,627,635,638,641,642,647,652,656,659,661,665,667,669,678,679,680,681,689,690,699,709,710,711,757,820 +0412_00071 10,11,12,15,19,20,34,179,180,256,284,285,286,287,294,300,333,334,342,345,353,354,356,357,366,369,371,372,375,381,382,383,384,385,391,393,394,406,413,415,417,421,431,435,442,447,452,453,458,466,471,477,491,499,501,508,521,525,529,532,541,542,543,549,553,557,560,565,566,571,574,575,579,583,585,587,590,595,596,600,604,605,607,609,613,619,620,623,627,635,638,641,642,647,652,656,661,665,667,669,678,679,680,681,689,690,698,700,709,710,711,721,735,736,758,784,798,799,821 +0412_00072 10,11,12,15,19,20,21,144,150,179,180,256,284,285,286,287,300,309,333,334,338,340,342,345,347,353,356,357,366,367,371,372,375,381,382,383,385,391,393,394,406,407,417,421,431,435,442,447,452,453,471,477,491,499,517,521,525,529,541,542,543,545,549,553,557,560,565,566,568,571,572,574,575,576,579,583,585,590,595,596,600,604,605,607,609,613,615,618,619,620,621,623,627,631,633,635,638,640,641,642,647,652,656,661,663,664,665,667,668,669,678,679,680,681,682,689,690,691,697,698,699,700,701,702,709,710,711,736,757,762,799,820,825 +0412_00073 10,11,12,15,19,20,21,31,34,35,284,285,286,287,294,300,315,333,345,350,352,353,354,366,367,369,375,391,393,394,408,412,413,421,426,440,444,452,457,508,529,536,541,614,644,647,659 +0412_00074 10,11,15,19,20,31,34,35,284,285,286,287,294,300,315,345,350,352,353,354,366,367,369,375,391,393,394,408,412,421,440,444,452,529,541,644,647 +0412_00075 10,11,12,15,16,17,19,179,180,181,182,186,256,257,258,284,285,286,287,300,301,333,334,341,345,352,353,356,357,358,359,360,371,372,375,376,377,380,382,385,388,390,391,397,399,404,417,419,421,423,431,432,435,438,439,440,442,443,444,447,450,451,452,454,465,468,471,473,478,483,485,486,487,488,491,495,496,500,505,507,516,517,518,519,520,521,523,524,525,531,536,537,539,540,546,548,550,553,556,557,561,565,570,571,573,577,579,580,583,585,586,593,596,597,598,600,604,608,609,612,614,617,619,634,635,641,645,646,648,655,657,658,661,665,666,669,675,678,679,680,684,685,689,693,697,705,709,710,711 +0412_00076 10,11,12,19,20,31,34,35,284,285,287,294,315,333,334,345,347,353,354,367,369,375,408,412,413,480,508 +0412_00077 10,11,15,16,19,20,21,34,284,285,286,287,294,300,302,333,334,345,346,352,354,366,369,375,381,391,393,394,396,413,415,419,421,436,443,448,452,453,458,460,466,508,529,539,541,560,647 +0412_00078 10,11,15,16,19,20,21,34,284,285,286,287,294,300,302,333,341,345,350,352,354,366,369,375,381,391,393,394,396,413,415,419,421,432,443,452,453,458,460,466,508,529,539,540,541,560,587,647 +0412_00079 10,11,12,13,14,15,19,20,21,22,284,285,286,287,300,309,333,334,336,339,340,341,342,345,346,347,352,353,366,367,375,381,394,406,407,421,441,444,453,529,536,567,568,572,580,583,593,615,618,638,640,644,663,680,681,682,683,684,685,687,688,689,690,691,694,695,697,698,699,701,709,710,711 +0412_00080 10,11,19,20,21,31,284,285,287,315,333,342,345,353,367,375,381,406,408,412,417,421,426,435,441,442,444,447,453,457,499,525,554,574,595,600,620,667,672 +0412_00081 10,11,12,13,19,20,21,144,147,150,151,179,180,182,185,186,193,256,257,258,284,285,287,333,334,336,342,345,347,348,353,356,357,367,368,371,372,375,381,382,383,385,386,406,410,417,421,431,433,435,441,442,444,447,453,471,477,491,494,499,521,525,536,542,543,549,553,554,557,564,565,566,571,574,575,576,579,580,582,583,585,589,590,595,596,598,604,605,607,609,611,615,619,620,621,623,624,626,627,633,635,638,640,641,642,643,652,654,656,661,662,665,667,669,672,678,679,680,681,682,685,687,689,690,691,693,694,695,697,698,699,700,701,702,705,706,707,709,710,711,713,715,735,741,757,778,798,804,820 +0412_00082 10,11,12,15,16,19,20,179,180,256,284,285,286,287,300,333,341,342,345,352,353,356,366,371,372,375,376,377,378,381,382,383,385,391,392,393,394,406,417,419,421,435,438,442,447,448,450,451,452,453,454,465,471,477,488,491,499,503,517,520,521,525,529,541,542,543,546,547,549,550,553,557,560,565,566,571,574,575,579,583,585,590,593,595,596,600,601,604,605,607,608,609,613,619,620,623,627,634,635,638,639,641,642,647,652,653,656,661,665,666,667,669,678,679,680,681,684,690,692,704,743,806 +0412_00083 10,11,12,15,16,17,19,20,179,181,182,256,257,284,285,286,287,333,334,341,345,352,353,356,357,358,359,366,375,376,377,380,381,382,385,388,390,391,392,397,404,406,417,419,421,431,432,438,442,443,450,451,452,453,454,465,473,477,483,485,488,491,496,499,505,507,520,524,525,531,539,540,541,542,546,549,550,556,557,561,566,571,573,574,575,586,590,593,594,595,597,601,602,605,607,613,614,620,622,623,627,629,634,637,638,639,647,652,653,655,658,666,667,675,709 +0412_00084 10,11,12,15,19,20,21,31,34,179,180,256,284,285,286,287,300,305,315,333,334,339,340,341,342,345,346,347,352,353,356,357,366,367,371,372,375,381,382,383,385,394,406,408,412,417,421,431,435,441,442,444,447,453,471,491,494,499,517,521,525,529,536,542,543,549,553,554,557,565,571,574,575,576,579,580,582,583,585,595,596,598,600,604,605,607,609,615,619,620,624,626,635,638,640,641,642,643,644,652,656,661,665,667,669,672,673,678,679,680,681,685,689,690,693,699,705,709,710,711,757,820 +0412_00085 10,11,15,16,19,20,34,284,285,286,287,294,300,302,333,334,345,346,352,354,366,369,375,381,391,393,394,396,413,419,421,436,443,448,452,453,508,529,539,541,560,647 +0412_00086 10,11,15,16,19,20,34,284,285,286,287,294,300,302,333,341,345,350,352,354,366,369,375,381,391,393,394,396,413,419,421,432,443,452,453,508,529,539,540,541,560,587,647 +0412_00087 10,11,12,13,19,20,21,144,150,151,157,179,180,182,185,186,193,256,257,258,284,285,287,333,334,336,342,345,347,348,353,356,357,367,368,371,372,375,381,382,383,385,386,406,410,417,421,431,433,435,441,442,444,447,453,471,477,491,494,499,517,521,525,536,542,543,549,553,554,557,564,565,566,571,574,575,576,579,580,582,583,585,589,590,595,596,598,600,604,605,607,609,611,615,619,620,621,623,624,626,627,633,635,638,640,641,642,643,652,654,656,661,662,665,667,669,672,678,679,680,681,682,685,687,689,690,691,693,694,695,697,698,699,700,701,702,705,706,707,709,710,711,713,715,735,741,757,778,798,804,820 +0412_00088 10,11,12,15,16,19,20,21,144,146,147,179,180,256,284,285,286,287,301,333,334,341,345,346,347,352,353,356,357,366,367,371,372,375,377,378,381,385,391,406,417,421,431,435,438,440,442,444,447,450,452,453,463,465,471,478,491,496,516,517,519,521,525,538,541,546,550,553,557,565,567,571,579,583,585,586,593,596,600,601,604,606,608,609,613,614,616,619,629,634,635,641,646,647,657,658,660,661,665,666,669,678,679,680,684,689,698,709,710,711,735,759,798,822 +0412_00089 10,11,12,15,16,17,19,20,21,34,179,181,182,186,188,189,256,257,258,259,284,285,286,287,294,300,306,333,334,345,346,352,353,354,356,357,359,366,367,371,372,373,374,375,376,377,380,382,384,385,388,390,391,392,393,394,397,404,406,415,417,419,421,431,435,436,440,442,443,444,446,447,448,450,451,452,454,458,460,465,466,469,471,473,474,476,477,483,484,485,488,491,492,494,496,499,503,505,507,517,520,521,522,524,525,531,532,536,539,540,541,542,543,546,547,549,550,553,554,556,557,561,565,566,571,573,574,576,577,578,579,580,581,583,585,586,590,593,594,595,596,597,598,600,601,602,604,605,608,609,614,619,622,624,625,627,629,634,635,637,639,640,641,647,648,653,654,655,657,658,661,665,666,667,669,672,673,674,675,678,679,684,685,696,709,710 +0412_00090 10,11,15,19,20,21,31,34,35,284,285,286,287,294,315,345,350,352,353,354,366,367,369,375,391,392,408,412,421,440,444,449,452,541,646,647,651 +0412_00091 10,11,12,15,19,20,21,31,179,180,256,284,285,286,287,302,315,333,341,342,345,352,353,356,367,371,372,375,377,378,382,383,385,396,402,408,412,417,424,426,435,438,442,447,450,455,456,457,465,471,491,499,503,515,517,521,525,542,543,546,547,549,550,553,557,559,565,571,574,575,579,583,585,593,596,600,601,604,607,608,609,619,620,634,635,638,641,642,652,656,661,665,666,669,678,679,680,681,683,684,690,722,785 +0412_00092 10,11,12,15,16,17,19,20,21,34,179,180,181,182,186,256,257,258,284,285,286,287,294,300,306,333,342,345,347,353,354,356,367,371,372,375,376,380,382,383,384,385,390,391,393,394,397,404,406,415,417,419,421,435,442,447,451,452,454,458,460,466,471,477,484,485,488,491,499,505,517,520,521,525,532,533,535,542,543,549,553,557,561,565,566,568,571,573,574,575,579,583,585,590,595,596,600,604,605,607,609,615,619,620,621,627,633,635,637,638,641,642,648,652,656,661,663,665,667,669,678,679,680,681,690,763,826 +0412_00093 10,11,12,15,16,19,20,34,284,285,286,287,294,300,302,333,334,335,341,345,350,352,354,366,369,375,381,391,393,394,396,413,419,421,432,443,452,453,508,529,539,540,541,560,587,647,709,712 +0412_00094 10,11,12,15,16,19,20,34,179,180,184,185,186,256,284,285,286,287,300,306,333,334,339,341,345,346,352,353,356,357,366,371,372,375,377,378,385,391,394,417,421,431,435,438,440,442,444,447,450,452,460,465,471,491,494,503,517,521,525,536,541,546,547,550,553,554,557,565,571,579,580,581,583,585,593,594,596,598,600,601,604,608,609,614,619,624,625,629,634,635,641,644,646,647,657,661,665,666,669,672,673,674,678,679,680,684,685,689,693,705,709,710,711,759,822 +0412_00095 10,11,12,13,19,20,21,144,147,148,150,151,158,179,180,182,186,256,257,258,284,285,287,333,334,336,342,345,347,348,353,356,357,367,368,371,372,375,381,382,383,385,386,406,410,417,421,431,433,435,441,442,444,447,453,471,477,491,494,499,521,525,536,542,543,549,553,554,557,564,565,566,571,574,575,576,579,580,582,583,585,589,590,595,596,598,604,605,607,609,611,615,619,620,621,623,624,626,627,633,635,638,640,641,642,643,652,654,656,661,662,665,667,669,672,678,679,680,681,682,685,687,689,690,691,693,694,695,697,698,699,700,701,702,705,706,707,709,710,711,713,715,735,741,757,778,798,804,820,861 +0412_00096 10,11,12,15,16,17,19,20,21,34,35,179,180,256,284,285,286,287,294,300,333,341,345,352,356,367,371,372,375,376,377,378,381,385,391,393,394,406,417,421,422,435,438,442,447,450,452,453,465,471,491,496,503,509,512,517,521,525,546,547,548,550,553,557,560,561,565,570,571,579,583,585,586,593,596,600,601,604,608,609,612,614,619,629,634,635,637,641,644,648,655,658,661,665,666,669,675,678,679,680,684,771,834 +0412_00097 10,11,12,15,16,17,19,20,21,34,35,144,147,179,181,182,256,257,258,259,284,285,286,287,294,300,306,333,345,350,352,353,354,356,359,360,367,369,371,372,375,376,380,381,384,385,390,391,393,394,397,404,406,413,415,417,419,421,422,435,439,441,442,443,444,447,451,452,453,454,458,460,466,471,472,473,481,484,485,488,491,494,501,505,507,508,514,517,520,521,525,532,533,536,540,549,553,554,557,561,565,571,573,574,575,579,580,583,585,587,595,596,597,598,604,605,609,620,624,635,637,638,641,642,648,655,656,659,661,665,667,669,672,678,679,681,685 +0412_00098 10,11,12,13,19,20,21,22,116,119,144,145,179,182,183,186,284,285,287,309,333,334,335,336,338,340,342,345,347,353,367,375,381,406,407,417,421,431,435,441,442,444,447,453,491,525,536,557,568,572,574,580,583,595,600,615,618,620,638,640,641,661,663,664,667,679,680,681,682,689,690,691,697,698,699,700,701,702,709,710,711,712,713,841,846,861,862,867 +0412_00099 10,11,12,15,19,20,179,180,256,284,285,286,287,300,333,340,342,345,347,353,356,366,367,371,372,375,381,382,383,385,391,393,394,406,417,421,435,442,447,452,453,471,477,491,499,517,521,525,529,541,542,543,545,549,553,557,560,565,566,568,571,574,575,579,583,585,590,595,596,600,604,605,607,609,613,615,619,620,621,623,627,631,633,635,638,641,642,647,652,656,661,663,665,667,669,678,679,680,681,690,762,825 +0412_00100 10,11,12,15,19,20,21,144,150,179,180,256,284,285,286,287,300,333,342,345,353,356,366,371,372,375,381,382,383,385,391,393,394,406,417,421,435,442,447,452,453,471,477,491,499,517,521,525,529,541,542,543,545,549,553,557,560,564,565,566,568,571,574,575,576,579,583,585,590,595,596,600,604,605,607,609,611,613,615,619,620,621,623,627,631,633,635,638,640,641,642,647,652,654,656,661,662,663,665,667,669,678,679,680,681,690,691,701,702,741,762,804,825 +0412_00101 10,11,12,15,19,20,144,150,179,180,256,284,285,286,287,300,333,334,338,342,345,353,356,357,366,371,372,375,381,382,383,385,391,393,394,406,417,421,431,435,442,447,452,453,471,477,491,499,517,521,525,529,541,542,543,545,549,553,557,560,565,566,568,571,574,575,579,583,585,590,595,596,600,604,605,607,609,613,615,619,620,621,623,627,631,633,635,638,641,642,647,652,656,661,663,665,667,669,678,679,680,681,689,690,691,697,698,699,700,701,702,709,710,711,736,757,762,799,820,825 +0412_00102 10,11,12,15,16,17,19,34,179,181,182,256,257,284,285,286,287,294,300,301,333,334,335,341,345,352,353,356,358,359,369,375,376,377,380,382,388,390,391,397,399,404,413,417,419,421,423,432,438,440,442,443,444,450,451,452,454,468,473,474,476,478,483,485,486,487,488,490,491,495,496,500,505,507,516,518,519,520,523,524,536,537,539,546,548,557,561,570,571,573,580,586,593,597,612,614,617,645,648,655,658,666,675,709,712 +0412_00103 10,11,12,15,16,17,19,20,21,34,179,180,181,182,186,256,257,258,284,285,286,287,294,300,306,333,334,345,352,353,354,356,357,359,360,367,371,372,375,376,380,381,384,385,390,391,393,394,397,404,406,415,417,419,421,431,435,439,441,442,443,444,447,451,452,453,454,458,460,466,471,473,484,485,488,491,494,505,507,517,520,521,525,532,533,536,540,549,553,554,557,561,565,571,573,574,575,579,580,583,585,595,596,597,598,600,604,605,609,619,620,624,635,637,638,641,642,648,655,656,661,665,667,669,672,673,678,679,680,681,685,689,690,693,699,705,709,710,711,758,821 +0412_00104 10,11,12,13,19,20,21,144,148,150,151,157,158,179,180,182,186,256,257,258,284,285,287,333,334,336,342,345,347,348,353,356,357,367,368,371,372,375,381,382,383,385,386,406,410,417,421,431,433,435,441,442,444,447,453,471,477,491,494,499,517,521,525,536,542,543,549,553,554,557,564,565,566,571,574,575,576,579,580,582,583,585,589,590,595,596,598,600,604,605,607,609,611,615,619,620,621,623,624,626,627,633,635,638,640,641,642,643,652,654,656,661,662,665,667,669,672,678,679,680,681,682,685,687,689,690,691,693,694,695,697,698,699,700,701,702,705,706,707,709,710,711,713,715,735,741,757,778,798,804,820,861 +0412_00105 10,11,12,15,19,20,21,31,34,179,180,256,284,285,286,287,294,300,305,315,333,334,339,341,342,345,346,347,352,353,354,356,357,366,367,369,371,372,375,382,383,384,385,394,408,412,413,415,417,426,431,435,442,447,457,458,466,471,491,499,501,508,517,521,525,529,532,533,542,543,549,553,557,565,571,574,575,579,583,585,587,596,600,604,607,609,619,620,635,638,641,642,644,652,656,661,665,669,678,679,680,681,689,690,700,709,710,711,721,736,758,784,799,821 +0412_00106 10,11,19,20,31,34,35,284,285,287,294,315,345,347,350,353,354,367,369,375,408,412,413,480,508 +0412_00107 10,11,12,15,19,20,21,31,34,179,180,256,284,285,286,287,294,300,305,315,333,334,339,341,342,345,346,347,352,353,354,356,357,366,367,369,371,372,375,382,383,384,385,394,408,412,413,415,417,426,431,435,442,447,457,458,460,466,471,491,499,501,508,517,521,525,529,532,533,542,543,549,553,557,565,571,574,575,579,583,585,587,596,600,604,607,609,619,620,635,638,641,642,644,652,656,661,665,669,678,679,680,681,689,690,700,709,710,711,721,736,758,784,799,821 +0412_00108 10,11,12,15,19,20,179,180,186,187,256,258,284,285,286,287,300,333,334,342,345,353,356,357,366,371,372,375,381,382,383,385,386,391,393,394,406,417,421,431,435,442,447,452,453,471,477,491,499,517,521,525,529,541,542,543,549,553,557,560,565,566,571,574,575,579,583,585,590,595,596,600,604,605,607,609,613,619,620,623,627,635,638,641,642,647,652,656,661,665,667,669,678,679,680,681,689,690,697,699,700,709,710,711,713,736,756,757,799,819,820 +0412_00109 10,11,12,15,19,20,179,180,256,284,285,286,287,300,333,340,341,342,345,347,352,353,356,367,371,372,375,377,378,381,385,391,393,394,406,417,421,435,438,442,447,450,452,453,465,471,491,496,503,517,521,525,546,547,550,553,557,560,565,571,579,583,585,586,593,596,600,601,604,608,609,613,614,619,629,634,635,641,644,646,658,661,665,666,669,678,679,680,684 +0412_00110 10,11,12,15,16,17,34,179,181,182,256,257,284,285,286,294,300,333,339,341,345,346,352,366,369,375,376,380,390,391,393,394,397,404,413,419,451,454,474,476,485,488,490,505,520,529,541,561,573,597,637,644,655 +0412_00111 10,11,12,15,16,17,34,179,181,182,256,257,284,285,286,294,300,345,346,352,366,369,375,376,380,390,391,393,394,397,404,413,419,451,454,474,476,485,488,490,505,520,529,541,561,573,597,637,644,655 +0412_00112 10,11,12,15,16,17,19,20,179,180,181,182,186,256,257,284,285,286,287,333,339,341,345,346,352,366,375,376,380,390,391,392,397,398,404,419,421,451,452,454,485,488,505,520,522,541,561,573,583,593,597,614,637,646,647,648,651,655,680,684 +0412_00113 10,11,15,16,17,19,20,284,285,286,287,300,302,333,341,345,346,352,353,366,367,375,376,391,393,394,396,419,420,421,430,432,440,443,444,452,529,536,541,561,569,614,637,644,646,647,648,651,655 +0412_00114 10,11,19,20,31,34,35,284,285,287,294,315,345,350,354,367,369,375,408,412,413,426,457,508,659 +0412_00115 10,11,12,13,14,19,20,21,22,23,116,119,144,145,147,150,151,154,158,165,179,180,182,186,187,193,284,285,287,309,333,334,335,336,338,340,342,345,347,348,353,367,368,375,381,406,407,417,421,431,435,441,442,444,447,453,463,477,491,499,517,525,536,538,554,557,564,568,572,574,580,582,583,595,600,606,611,615,618,620,638,640,641,642,643,662,663,664,667,668,672,673,680,681,682,685,687,689,690,691,693,694,697,698,699,700,701,702,705,706,709,710,711,712,713,777,778,798,799,804,819,820,825,840,841,846,861,862,867 +0412_00116 10,11,12,15,16,17,19,20,21,34,35,179,181,182,186,188,189,256,257,258,259,284,285,286,287,294,300,306,333,345,346,350,352,353,354,356,359,366,367,369,371,372,373,374,375,376,377,380,382,384,385,388,390,391,393,394,397,404,406,413,415,417,419,421,435,436,442,443,446,447,448,450,451,452,454,458,460,465,466,469,471,473,474,476,477,483,484,485,488,491,492,496,499,501,503,505,507,508,517,520,521,522,524,525,531,532,533,534,539,540,541,542,543,546,547,549,550,553,556,557,561,565,566,571,573,574,576,577,578,579,583,585,586,587,590,593,594,595,596,597,600,601,602,604,605,608,609,614,619,622,627,629,634,635,637,639,640,641,648,653,654,655,657,658,659,661,665,666,667,669,675,678,679,684 +0412_00117 10,11,12,15,19,20,31,34,179,180,186,187,256,258,284,285,286,287,293,315,333,334,342,345,347,352,353,356,357,367,371,372,375,382,383,385,408,412,417,420,430,431,435,442,447,467,471,491,499,517,521,525,542,543,549,553,557,565,569,571,574,575,579,583,585,596,600,604,607,609,619,620,635,638,641,642,652,656,661,665,669,677,678,679,680,681,689,690,709,710,711,715,778 +0412_00118 10,11,12,15,19,20,34,179,180,256,284,285,286,287,294,300,333,334,342,345,350,353,354,356,357,366,369,371,372,375,381,382,383,385,391,393,394,406,413,417,421,431,435,442,447,452,453,471,477,491,499,508,517,521,525,529,541,542,543,549,553,557,560,565,566,571,574,575,579,583,585,587,590,595,596,600,604,605,607,609,613,619,620,623,627,635,638,641,642,647,652,656,659,661,665,667,669,678,679,680,681,689,690,699,709,710,711,757,820 +0412_00119 10,11,12,15,19,20,34,179,180,256,284,285,286,287,294,300,333,334,342,345,353,354,356,357,366,369,371,372,375,381,382,383,384,385,391,393,394,406,413,417,421,431,435,442,447,452,453,471,477,491,499,501,508,521,525,529,532,541,542,543,549,553,557,560,565,566,571,574,575,579,583,585,587,590,595,596,600,604,605,607,609,613,619,620,623,627,635,638,641,642,647,652,656,661,665,667,669,678,679,680,681,689,690,698,700,709,710,711,721,735,736,758,784,798,799,821 +0412_00120 10,11,12,15,19,20,31,34,35,144,146,147,284,285,286,287,294,305,315,333,345,346,347,350,352,353,354,366,367,369,375,391,408,412,413,421,426,452,457,490,508,541,646,647 +0412_00121 10,11,12,15,16,17,19,179,181,182,256,257,284,285,286,287,300,333,334,337,341,345,346,352,366,367,375,376,380,390,391,393,394,397,404,406,419,451,454,485,488,505,520,529,541,561,573,597,637,644,655 +0412_00122 10,11,12,15,16,17,19,20,21,34,35,284,285,286,287,294,302,306,345,352,354,366,369,375,381,391,396,413,419,421,443,452,453,508,540,541,647 +0412_00123 10,11,12,19,20,21,31,34,35,284,285,287,294,315,345,347,350,353,354,367,369,375,408,412,413,415,458,460,466,508,659 +0412_00124 10,11,12,19,20,31,34,35,284,285,287,294,315,345,347,350,353,354,367,369,375,408,412,413,415,458,466,508,659 +0412_00125 10,11,19,20,31,34,35,284,285,287,294,315,345,350,354,367,369,375,408,412,413,508,659 +0412_00126 10,11,12,15,19,20,21,31,34,179,180,256,284,285,286,287,300,305,315,333,334,339,340,341,342,345,346,347,352,353,356,357,366,367,371,372,375,381,382,383,385,394,406,408,412,417,421,431,435,441,442,444,447,453,471,491,494,499,517,521,525,529,536,542,543,549,553,554,557,565,571,574,575,576,579,580,582,583,585,595,596,598,600,604,605,607,609,615,619,620,624,626,635,638,640,641,642,643,644,652,656,661,665,667,669,672,673,678,679,680,681,685,689,690,693,699,705,709,710,711,757,820 +0412_00127 10,11,12,15,19,179,180,184,185,186,256,284,285,286,287,300,333,334,337,341,342,345,347,352,353,356,357,367,371,372,375,377,378,382,383,385,391,393,394,406,417,431,435,438,442,447,450,465,471,477,491,496,499,503,517,521,525,542,543,546,547,549,550,553,557,565,566,571,574,575,579,583,585,586,590,593,595,596,600,601,604,605,607,608,609,614,615,619,620,621,627,629,633,634,635,638,641,642,644,652,656,657,658,661,665,666,667,669,678,679,680,681,683,684,689,690,697,699,700,709,710,711,722,736,759,785,799,822 +0412_00128 10,11,12,15,19,20,21,31,34,179,180,256,284,285,287,300,305,315,333,334,340,342,345,347,353,356,357,367,371,372,375,381,382,383,385,406,408,412,417,421,431,435,441,442,444,447,453,471,491,494,499,517,521,525,536,542,543,549,553,554,557,565,571,574,575,576,579,580,582,583,585,595,596,598,600,604,605,607,609,615,619,620,624,626,635,638,640,641,642,643,652,656,661,665,667,669,672,673,678,679,680,681,685,689,690,693,699,705,709,710,711,757,820 +0412_00129 10,11,12,15,19,20,21,179,180,256,284,285,286,287,333,334,339,341,345,346,347,352,353,356,357,366,367,371,372,375,377,378,381,385,391,392,406,417,421,431,435,438,440,441,442,444,447,450,452,453,463,465,471,491,496,517,521,525,536,537,538,541,546,550,553,557,565,567,571,579,583,585,586,593,596,600,601,603,604,606,608,609,614,616,619,629,634,635,641,646,647,657,658,660,661,665,666,669,678,679,680,684,689,698,709,710,711,735,759,798,822 +0412_00130 10,11,12,15,19,20,21,179,180,256,284,285,286,287,333,334,339,341,345,346,347,352,353,356,357,366,367,371,372,375,377,378,381,385,391,392,406,417,421,431,435,438,440,441,442,444,447,450,452,453,463,465,471,491,496,517,521,525,536,537,538,541,546,550,553,557,565,567,571,579,583,585,586,593,596,600,601,603,604,606,608,609,614,616,619,629,634,635,641,646,647,657,658,660,661,665,666,669,678,679,680,684,689,698,709,710,711,735,759,798,822 +0412_00131 10,11,12,13,15,16,179,180,186,187,256,258,284,285,286,333,334,341,345,352,356,357,366,371,372,375,376,377,378,385,391,392,417,419,431,435,438,442,447,448,450,451,454,465,471,488,491,503,517,520,521,525,541,546,547,550,553,557,565,571,579,583,585,593,596,600,601,604,608,609,619,634,635,641,661,665,666,669,678,679,680,684,689,698,709,710,711,717,735,759,780,798,822 +0412_00132 10,11,12,19,20,21,31,34,35,179,180,256,284,285,287,294,315,333,342,345,347,353,354,356,367,369,371,372,375,382,383,384,385,408,412,413,415,417,435,442,447,458,466,471,491,499,501,508,517,521,525,532,533,542,543,549,553,557,565,571,574,575,579,583,585,587,596,600,604,607,609,619,620,635,638,641,642,652,656,661,665,669,678,679,680,681,690,721,784 +0412_00133 10,11,12,15,16,19,20,144,148,179,180,181,182,186,256,257,284,285,286,287,300,333,334,339,341,345,346,352,353,356,357,358,359,366,376,377,380,382,385,388,390,391,392,393,394,397,398,400,401,404,417,419,421,431,432,438,440,442,443,444,450,451,452,454,465,473,483,485,488,489,491,494,496,505,507,520,522,524,525,528,531,536,539,540,541,546,550,554,556,557,561,571,573,580,581,583,586,593,594,596,597,601,602,609,614,622,624,625,629,634,635,637,641,644,646,647,648,651,655,657,658,661,666,669,672,674,675,679,680,684,685,693,709,710,711,864 +0412_00134 10,11,12,15,16,19,179,180,256,284,285,286,287,300,333,334,336,341,345,352,356,357,366,371,372,375,376,377,378,385,391,392,393,394,417,421,431,435,438,442,447,450,452,465,471,491,496,503,517,521,525,541,546,547,550,553,557,561,565,571,579,583,585,586,593,596,600,601,604,608,609,614,619,629,634,635,637,641,644,646,647,655,658,661,665,666,669,675,678,679,680,684,689,697,698,709,710,711,713,717,780 +0412_00135 10,11,12,15,16,17,34,179,181,182,256,257,284,285,286,294,300,333,339,341,345,346,352,366,369,375,376,380,390,391,393,394,397,404,413,419,451,454,474,476,485,488,490,505,520,529,541,561,573,597,637,644,655 +0412_00136 10,11,12,15,16,19,34,35,144,147,179,180,181,182,186,256,257,258,259,260,284,285,286,287,294,333,334,341,345,352,354,356,357,358,359,371,372,375,377,378,384,385,387,388,391,397,404,413,417,419,421,422,431,432,435,438,442,443,447,450,454,465,471,473,474,475,476,480,481,483,486,490,491,496,500,501,503,507,508,509,517,521,524,525,531,534,539,540,546,547,548,550,553,556,557,565,570,571,577,578,579,583,585,586,593,596,600,601,604,608,609,612,614,619,629,634,635,641,657,658,661,665,666,669,678,679,680,684,689,709,710,711,717,738,771,780,801,834 +0412_00137 10,11,12,15,19,20,21,31,34,179,180,256,284,285,286,287,302,315,333,341,342,345,347,352,353,356,367,371,372,375,377,378,382,383,385,396,402,408,412,417,424,435,438,442,447,450,455,456,465,471,491,499,503,515,517,521,525,542,543,546,547,549,550,553,557,559,565,571,574,575,579,583,585,593,596,600,601,604,607,608,609,619,620,634,635,638,641,642,652,656,661,665,666,669,678,679,680,681,683,684,690,722,785 +0412_00138 10,11,12,15,16,19,20,21,179,180,256,284,285,286,287,302,333,334,336,340,341,342,345,347,352,353,356,357,367,371,372,375,377,378,381,382,383,385,396,402,406,417,421,424,431,435,438,442,447,450,453,455,456,465,471,477,491,499,503,515,521,525,542,544,546,547,549,550,553,557,559,564,565,566,567,571,574,575,579,583,585,590,593,594,595,596,600,601,602,604,605,607,608,609,611,616,619,620,623,627,634,635,638,641,642,650,652,656,661,662,665,666,667,669,678,679,680,681,683,684,689,690,697,698,699,709,710,711,713,722,738,750,757,764,785,801,813,820,827 +0412_00139 10,11,12,15,16,19,20,21,179,180,256,284,285,286,300,302,333,334,335,339,341,345,346,352,356,357,366,371,372,375,377,378,385,391,393,394,396,402,417,424,431,435,438,442,447,450,455,456,465,471,491,496,503,515,521,525,529,541,546,547,548,550,553,557,559,565,570,571,579,583,585,586,593,594,596,600,601,602,604,608,609,612,614,619,629,634,635,641,644,649,657,658,661,665,666,669,678,679,680,684,689,697,698,709,710,711,712,713,717,738,750,771,780,801,813,834 +0412_00140 10,11,12,13,15,16,19,20,21,179,180,186,187,256,258,284,285,286,287,300,333,341,342,345,347,352,353,356,367,371,372,375,377,378,381,382,383,385,391,393,394,406,417,421,435,438,442,447,450,452,453,465,471,477,491,496,499,503,517,521,525,542,543,546,547,549,550,553,557,560,565,566,571,574,575,579,583,585,586,590,593,595,596,600,601,604,605,607,608,609,613,614,619,620,623,627,629,634,635,638,639,641,642,644,646,652,653,656,658,661,665,666,667,669,678,679,680,681,684,690,692,703,704,743,806 +0412_00141 10,11,12,13,15,16,19,20,21,179,180,186,187,256,258,284,285,286,287,300,333,334,341,342,345,352,353,356,357,367,371,372,375,377,378,381,382,383,385,391,393,394,406,417,421,431,435,438,442,447,450,452,453,465,471,477,491,496,499,503,517,521,525,542,543,546,547,549,550,553,557,560,565,566,571,574,575,579,583,585,586,590,593,595,596,600,601,604,605,607,608,609,613,614,619,620,623,627,629,634,635,638,639,641,642,644,646,652,653,656,658,661,665,666,667,669,678,679,680,681,684,689,690,692,703,704,709,710,711,738,743,801,806 +0412_00142 10,11,15,16,19,20,21,31,34,35,144,146,147,256,257,284,286,287,294,301,315,366,367,369,375,391,397,406,408,412,413,419,421,422,423,452,454,468,476,490,497,509,519,522,541,647 +0412_00143 10,11,12,13,15,179,180,181,182,186,256,284,285,286,333,334,335,336,345,346,352,356,357,366,371,372,375,385,391,392,417,431,435,442,447,471,491,517,521,525,541,553,557,565,571,579,583,585,593,596,600,604,609,614,619,635,641,657,661,665,669,678,679,680,684,689,697,698,709,710,711,712,713,714,777 +0412_00144 10,11,12,13,15,16,17,19,20,21,34,179,180,181,182,186,256,257,258,284,285,286,287,294,300,306,333,334,345,350,352,353,354,356,357,359,367,369,371,372,375,376,377,380,381,382,385,388,390,391,393,394,397,404,406,415,417,419,421,431,435,441,442,443,444,447,450,451,452,453,454,458,460,465,466,471,473,477,483,485,488,491,494,496,499,503,505,507,517,520,521,524,525,531,536,539,540,542,543,546,547,549,550,553,554,556,557,561,565,566,571,573,574,575,576,579,580,583,585,586,590,594,595,596,597,598,600,602,604,605,609,614,619,620,622,624,627,629,635,637,638,639,640,641,642,648,653,654,655,656,658,661,665,667,669,672,673,675,678,679,680,681,685,689,690,693,697,699,705,709,710,711,713,756,819 +0412_00145 10,11,12,13,19,20,21,22,116,119,144,145,179,182,183,186,284,285,287,309,333,334,335,336,338,340,342,345,347,353,367,375,381,406,407,417,421,431,435,441,442,444,447,453,491,525,536,557,568,572,574,580,583,595,600,615,618,620,638,640,641,661,663,664,667,679,680,681,682,689,690,691,697,698,699,700,701,702,709,710,711,712,713,841,846,861,862,867 +0412_00146 10,11,12,15,19,20,21,179,180,256,284,285,286,287,300,333,340,341,342,345,347,352,353,356,367,371,372,375,377,378,381,382,383,385,391,393,394,406,417,421,435,438,442,447,450,452,453,465,471,477,491,496,499,503,517,521,525,542,543,545,546,547,549,550,553,557,560,565,566,568,571,574,575,579,583,585,586,590,593,595,596,600,601,604,605,607,608,609,613,614,615,619,620,621,627,629,631,633,634,635,638,639,641,642,644,646,652,653,656,658,661,663,665,666,667,669,678,679,680,681,683,684,690,692,703,704,722,743,762,785,806,825 +0412_00147 10,11,12,13,15,19,179,180,181,182,186,256,284,285,286,287,333,334,335,336,340,342,345,346,347,352,353,356,357,366,367,371,372,375,385,391,392,406,417,431,435,442,447,471,491,517,521,525,541,553,557,565,567,571,579,583,585,593,596,600,604,609,614,615,616,619,635,641,657,660,661,665,669,678,679,680,684,689,697,698,709,710,711,712,713,714,777 +0412_00148 10,11,12,15,16,19,20,31,34,35,179,180,181,182,186,256,257,258,284,285,286,287,294,301,315,333,334,341,345,352,353,356,357,358,359,366,367,369,371,372,375,377,378,382,385,386,387,388,391,397,408,412,417,419,421,423,431,432,435,438,440,442,443,444,447,450,452,454,465,471,478,491,494,496,497,503,516,517,519,521,522,524,525,531,536,539,540,541,546,547,550,553,554,556,557,565,571,577,579,580,581,583,585,586,593,594,596,598,600,601,602,604,608,609,614,619,622,624,625,629,634,635,641,647,658,661,665,666,669,672,673,674,678,679,680,684,685,689,693,705,709,710,711,759,822 +0412_00149 10,11,12,13,15,19,20,21,179,180,186,187,256,258,284,285,286,287,300,333,342,345,346,347,352,353,356,366,367,371,372,375,381,382,383,385,391,393,394,406,417,421,435,442,447,452,453,471,477,491,499,517,521,525,529,541,542,543,549,553,557,560,565,566,567,571,574,575,579,583,585,590,595,596,600,604,605,607,609,613,615,616,619,620,621,627,633,635,638,641,642,644,646,647,652,656,660,661,665,667,669,678,679,680,681,682,690,720,783 +0412_00150 10,11,12,13,15,19,20,21,144,147,179,180,256,257,258,284,285,286,287,333,334,339,341,342,345,346,347,352,353,356,357,366,367,371,372,375,377,378,381,382,385,391,392,406,410,417,421,431,433,435,437,438,440,441,442,444,447,449,450,452,453,463,465,471,477,491,494,496,499,517,521,525,536,537,538,541,542,543,546,549,550,553,554,557,565,566,567,571,574,575,579,580,583,585,586,590,593,595,596,598,600,601,603,604,605,606,607,608,609,614,615,616,619,620,621,624,627,629,633,634,635,638,641,642,646,647,652,656,657,658,660,661,665,666,667,669,672,673,678,679,680,681,684,685,689,692,694,695,696,698,703,709,710,711,735,759,798,822 +0412_00151 10,11,12,15,19,20,21,31,34,35,144,149,150,179,180,256,284,285,286,287,294,315,333,334,345,352,353,356,357,366,367,369,371,372,375,385,391,392,408,412,417,421,431,435,440,442,444,447,452,465,471,491,494,517,521,525,536,541,550,553,554,557,565,571,579,580,583,585,593,596,598,600,604,608,609,614,619,624,629,634,635,641,646,647,651,657,661,665,669,672,673,678,679,680,684,685,686,688,689,693,697,705,709,710,711,713,756,819 +0412_00152 10,11,12,19,20,21,34,144,150,179,180,256,284,285,287,294,333,334,335,342,345,347,348,353,356,357,367,368,369,371,372,375,381,382,383,385,406,415,417,431,435,442,447,458,459,460,471,477,491,499,517,521,525,542,543,549,553,557,564,565,566,571,574,575,579,583,585,590,595,596,600,604,605,607,609,611,615,619,620,621,627,633,635,638,641,642,652,656,661,662,665,667,669,678,679,680,681,682,689,690,691,697,698,699,700,701,702,709,710,711,712,713,720,736,757,783,799,820 +0412_00153 10,11,12,15,19,20,179,180,256,284,285,286,287,300,333,334,336,342,345,353,356,357,366,371,372,375,381,382,383,385,391,393,394,406,417,421,431,435,442,447,452,453,471,477,491,499,521,525,529,541,542,543,549,553,557,560,565,566,571,574,575,579,583,585,590,595,596,600,604,605,607,609,613,619,620,623,627,635,638,641,642,647,652,656,661,665,667,669,678,679,680,681,689,690,697,698,699,700,709,710,711,713,735,736,798,799 +0412_00154 10,11,12,13,15,19,20,144,147,179,180,284,285,286,287,333,334,335,336,340,342,345,346,347,352,353,366,367,375,381,391,392,406,541,564,567,568,583,611,614,615,616,638,639,657,660,662,663,680,681,689,690,697,698,700,709,710,711,712,713,778 +0412_00155 10,11,12,15,16,179,180,181,182,186,256,257,258,284,285,286,300,333,341,345,352,356,358,359,371,372,375,376,377,378,380,385,388,390,391,393,394,397,404,417,419,432,435,438,442,443,447,450,451,454,465,471,473,483,485,488,491,496,503,505,507,517,520,521,524,525,531,539,540,546,547,550,553,556,557,561,565,571,573,579,583,585,586,593,594,596,597,600,601,602,604,608,609,614,619,622,629,634,635,637,641,644,655,658,661,665,666,669,675,678,679,680,684 +0412_00156 10,11,12,19,20,21,31,34,35,284,285,287,294,315,333,345,347,350,353,354,367,369,375,381,406,408,412,421,441,444,453,536,580,615,638,682,687,688 +0412_00157 10,11,12,15,16,17,34,179,181,182,256,257,284,285,286,294,300,333,339,341,345,346,352,366,369,375,376,380,390,391,393,394,397,404,413,419,451,454,474,476,485,488,490,505,520,529,541,561,573,597,637,644,655 +0412_00158 10,11,12,15,16,17,34,179,181,182,256,257,284,285,286,294,300,333,334,337,341,345,346,352,366,369,375,376,380,390,391,393,394,397,404,413,419,451,454,474,476,485,488,490,505,520,529,541,561,573,597,637,644,655 +0412_00159 10,11,12,19,20,21,116,119,144,145,179,182,183,186,284,285,287,309,333,334,335,338,340,342,345,347,353,367,375,406,407,417,421,431,433,435,442,444,447,463,491,525,536,538,554,557,568,572,574,580,583,595,600,615,618,620,638,640,641,642,661,663,664,667,672,673,679,680,681,682,685,687,689,690,691,693,694,697,698,699,700,701,702,705,706,709,710,711,712,713,841,846,861,862,867 +0412_00160 10,11,12,15,19,20,21,31,34,179,180,186,187,256,258,284,285,286,287,293,302,315,333,341,342,345,347,352,353,356,367,371,372,375,377,378,382,383,385,396,402,408,412,417,424,435,438,442,447,450,455,456,465,471,491,499,503,515,517,521,525,542,543,546,547,549,550,553,557,559,565,571,574,575,579,583,585,593,596,600,601,604,607,608,609,619,620,634,635,638,641,642,652,656,661,665,666,669,678,679,680,681,683,684,690,722,785 +0412_00161 10,11,12,15,16,19,20,21,31,34,179,180,181,182,186,256,257,258,284,285,286,287,301,315,333,341,345,347,352,353,356,359,367,371,372,375,377,378,382,385,388,391,397,408,412,417,419,421,423,435,438,440,442,443,444,447,450,452,454,465,468,471,478,483,491,494,496,499,503,516,517,519,521,524,525,531,536,539,540,542,543,546,547,549,550,553,554,556,557,565,571,574,575,577,578,579,580,583,585,586,593,596,598,600,601,604,607,608,609,614,617,619,620,624,629,634,635,638,641,642,645,646,652,656,657,658,661,665,666,669,672,673,678,679,680,683,684,686,687 +0412_00162 10,11,12,13,15,16,19,20,179,180,256,284,285,286,287,300,333,334,336,339,340,341,342,345,346,347,352,353,356,357,366,367,371,372,375,381,385,391,393,394,406,417,421,431,435,440,442,444,447,452,453,465,471,491,517,521,525,529,536,537,541,550,553,557,560,565,570,571,579,580,583,585,593,596,600,603,604,608,609,612,613,614,619,629,634,635,641,644,646,647,657,661,665,669,678,679,680,684,689,697,698,709,710,711,714,777 +0412_00163 10,11,12,15,16,19,20,31,34,144,146,147,179,180,256,257,258,284,285,286,287,301,315,333,341,345,347,352,353,356,366,367,371,372,374,375,376,377,378,380,385,390,391,397,404,408,412,417,419,423,435,438,442,447,448,450,451,454,465,468,471,478,483,485,487,488,491,492,496,497,503,505,516,517,518,520,521,522,525,541,546,547,550,553,557,561,565,571,573,579,583,585,586,593,596,597,600,601,604,608,609,614,619,629,634,635,637,641,655,658,661,665,666,669,675,678,679,680,684 +0412_00164 10,11,12,15,19,20,21,31,34,35,284,285,286,287,294,315,345,347,350,352,353,354,366,367,369,375,381,391,392,406,408,412,421,440,444,452,453,541,613,646,647,651 +0412_00165 10,11,12,15,16,17,19,20,34,179,181,182,256,257,284,285,286,287,300,306,333,334,341,345,346,352,353,356,357,358,359,366,375,376,377,380,382,385,388,390,391,393,394,397,404,417,419,431,432,438,442,443,450,451,454,459,460,465,473,483,485,488,491,496,499,505,507,520,524,525,529,531,539,540,541,542,546,549,550,556,557,561,571,573,574,575,583,586,593,594,596,597,601,602,607,609,614,620,622,629,634,635,637,638,639,641,644,652,653,655,658,661,666,669,675,679,680,681,684,689,690,709,710,711 +0412_00166 10,11,12,13,19,20,21,179,180,256,284,285,287,309,333,334,340,342,345,347,353,356,357,367,371,372,375,381,382,383,385,406,407,417,421,431,433,435,441,442,444,447,453,471,491,494,499,517,521,525,536,542,543,549,553,554,557,565,571,574,575,576,579,580,582,583,585,591,595,596,598,600,604,605,607,609,615,618,619,620,624,626,635,638,640,641,642,643,652,654,656,661,665,667,668,669,672,678,679,680,681,685,689,690,691,693,694,697,699,700,701,702,705,706,709,710,711,713,715,736,741,756,757,778,799,804,819,820 +0412_00167 10,11,12,15,16,19,20,31,34,35,179,180,181,182,186,256,257,258,284,285,286,287,294,301,315,333,334,341,345,347,352,353,356,357,358,359,366,367,369,371,372,375,377,378,382,385,386,387,388,391,397,408,412,417,419,421,423,431,432,435,438,440,442,443,444,447,450,452,454,465,471,478,491,494,496,497,503,516,517,519,521,522,524,525,531,536,539,540,541,546,547,550,553,554,556,557,565,571,577,579,580,581,583,585,586,593,594,596,598,600,601,602,604,608,609,614,619,622,624,625,629,634,635,641,647,658,661,665,666,669,672,673,674,678,679,680,684,685,689,693,705,709,710,711,759,822 +0412_00168 10,11,12,19,20,31,34,35,284,285,287,294,315,333,345,347,350,353,354,367,369,375,408,412,426,457 +0412_00169 10,11,12,15,19,20,21,31,34,179,180,256,284,285,286,287,302,315,333,341,342,345,352,353,356,367,371,372,375,377,378,382,383,385,396,402,408,412,417,424,435,438,442,447,450,455,456,465,471,491,499,503,515,517,521,525,542,543,546,547,549,550,553,557,559,565,571,574,575,579,583,585,593,596,600,601,604,607,608,609,619,620,634,635,638,641,642,652,656,661,665,666,669,678,679,680,681,683,684,690,722,785 +0412_00170 10,11,12,15,19,179,180,256,284,285,286,287,333,334,335,339,341,345,346,352,353,356,357,366,371,372,375,385,391,392,417,421,431,435,440,442,444,447,452,465,471,491,517,521,525,536,541,550,553,557,565,571,579,583,585,593,596,600,604,608,609,614,619,629,634,635,641,646,647,657,661,665,669,678,679,680,684,689,709,710,711 +0412_00171 10,11,12,15,19,20,31,34,179,180,256,284,285,286,287,294,300,305,315,333,334,339,341,342,345,346,347,352,353,354,356,357,366,367,369,371,372,375,382,383,384,385,394,408,412,413,417,426,431,435,442,447,457,471,491,499,501,508,517,521,525,529,532,533,542,543,549,553,557,565,571,574,575,579,583,585,587,596,600,604,607,609,619,620,635,638,641,642,644,652,656,661,665,669,678,679,680,681,689,690,700,709,710,711,721,736,758,784,799,821 +0412_00172 10,11,12,13,15,16,19,20,179,180,186,187,256,258,284,285,286,287,300,301,333,334,337,341,345,352,353,356,357,371,372,375,385,391,394,395,399,417,421,431,435,440,442,444,447,452,465,471,491,494,516,517,519,521,523,525,536,550,553,554,557,565,571,579,580,583,585,593,596,598,600,604,608,609,614,619,624,629,634,635,641,646,657,661,665,669,672,673,678,679,680,684,685,689,693,697,698,705,709,710,711,714,735,777,798 +0412_00173 10,11,12,15,16,179,180,181,182,186,256,257,258,284,285,286,300,333,341,345,352,356,358,359,371,372,375,376,377,378,380,385,388,390,391,393,394,397,404,417,418,419,428,432,435,438,442,443,447,450,451,454,461,465,471,473,483,485,488,491,496,503,505,507,517,520,521,524,525,531,539,540,546,547,550,553,556,557,561,565,571,573,579,583,585,586,593,594,596,597,600,601,602,604,608,609,614,619,622,629,634,635,637,641,644,655,658,661,665,666,669,675,678,679,680,684 diff --git a/processed_data/0412/0412_fingerprints_pubchem_isomeric_success.tsv b/processed_data/0412/0412_fingerprints_pubchem_isomeric_success.tsv new file mode 100644 index 000000000..612df5934 --- /dev/null +++ b/processed_data/0412/0412_fingerprints_pubchem_isomeric_success.tsv @@ -0,0 +1,174 @@ +id bits.on +0412_00001 10,11,15,19,20,31,34,284,285,286,287,294,300,305,315,345,352,353,367,369,375,394,408,412,421,426,440,444,452,457,644 +0412_00002 10,11,15,16,19,20,284,285,286,287,300,301,309,333,345,352,353,366,375,381,391,394,395,399,407,421,440,441,444,452,453,516,519,523,536,541,580,593,618,638,644,683,686,687,688 +0412_00003 10,15,19,20,31,34,284,287,294,300,305,315,367,369,375,408,412,426,457 +0412_00004 10,11,12,15,16,17,19,179,181,182,184,185,186,256,257,284,285,286,287,300,301,333,334,341,345,346,352,356,357,359,366,371,372,373,374,375,376,377,385,388,391,394,395,397,399,404,417,419,421,431,432,435,436,442,443,446,447,448,450,452,454,465,468,471,473,483,491,492,496,503,507,516,517,518,519,521,522,524,525,531,539,540,541,546,547,550,553,556,557,561,565,571,577,578,579,583,585,586,593,596,600,601,604,608,609,614,619,629,634,635,636,641,645,646,647,655,657,658,661,665,666,669,678,679,684,709,710 +0412_00005 10,11,15,19,20,21,31,34,284,285,286,287,294,300,315,345,350,352,353,354,366,367,369,375,391,393,394,408,412,421,426,440,444,452,457,529,541,644,647 +0412_00006 10,11,12,19,20,21,31,34,35,179,180,256,284,285,287,294,315,333,334,345,347,350,353,354,356,357,367,369,371,372,375,381,385,406,408,412,417,421,431,435,441,442,444,447,453,471,491,517,521,525,536,553,557,565,571,579,580,583,585,596,598,600,604,609,615,619,635,638,641,642,656,661,665,669,678,679,680,681,685,689,690,693,697,699,705,709,710,711 +0412_00007 10,11,12,19,20,21,31,32,34,35,284,285,287,315,345,347,353,367,375,408,412 +0412_00008 10,11,12,13,15,19,20,21,179,180,186,187,256,258,284,285,286,287,302,333,334,341,342,345,347,352,353,356,357,367,371,372,375,381,382,383,385,396,406,417,419,421,431,432,435,441,442,443,444,447,453,462,471,477,491,499,517,521,525,536,539,542,543,549,553,556,557,565,566,571,574,575,577,579,580,583,585,590,595,596,598,600,604,605,607,609,615,619,620,621,627,633,635,638,641,642,652,656,661,665,667,669,678,679,680,681,685,689,690,691,693,694,697,699,701,705,709,710,711,713,756,757,819,820 +0412_00009 10,11,12,15,19,34,284,285,286,287,294,333,345,346,350,352,354,366,369,375,391,392,413,421,452,490,508,541,614,646,647,657 +0412_00010 10,11,12,13,15,16,19,20,21,144,146,147,179,180,186,187,193,194,256,258,260,284,285,286,287,300,301,333,334,338,341,342,345,352,353,356,357,371,372,375,377,378,381,382,383,385,391,394,395,399,406,417,421,431,435,438,440,442,444,447,450,452,453,463,465,471,477,478,491,499,503,516,517,519,521,523,525,536,538,542,543,546,547,549,550,553,557,565,566,567,571,574,575,579,580,583,585,590,593,595,596,598,600,601,604,605,606,607,608,609,613,614,615,616,619,620,621,627,633,634,635,638,641,642,644,646,651,652,656,660,661,665,666,667,669,678,679,680,681,684,685,689,690,691,693,697,698,699,700,701,702,705,709,710,711,713,715,778 +0412_00011 10,11,12,13,19,20,21,116,117,144,148,284,285,287,333,334,335,336,340,342,345,347,353,367,375,381,406,417,421,431,433,435,441,442,444,447,453,491,517,525,536,554,557,565,574,580,582,583,595,600,615,620,638,641,643,661,665,667,672,673,679,680,681,685,689,690,697,709,710,711,712,713 +0412_00012 10,11,12,15,16,19,20,31,34,179,180,181,182,186,256,257,258,284,285,286,287,315,333,341,345,346,347,352,353,356,358,359,366,367,371,372,373,374,375,377,378,382,385,387,388,391,397,404,408,412,417,419,432,435,436,438,442,443,446,447,448,450,454,462,465,471,473,483,486,491,492,496,498,500,503,507,517,521,522,524,525,531,539,540,541,543,544,546,547,548,550,553,556,557,565,567,570,571,577,578,579,583,585,586,593,596,600,601,604,608,609,612,614,619,629,634,635,641,657,658,660,661,665,666,669,678,679,680,684,771,834 +0412_00013 10,11,12,13,15,19,20,179,180,186,187,256,258,284,285,286,287,333,334,339,341,345,346,352,353,356,357,366,367,371,372,375,377,378,381,385,391,392,406,417,421,431,435,438,440,441,442,444,447,450,452,453,465,471,491,496,517,521,525,536,537,541,546,550,553,557,565,567,571,579,580,583,585,586,593,596,598,600,601,603,604,608,609,614,616,619,629,634,635,641,646,647,657,658,660,661,665,666,669,678,679,680,684,685,689,693,697,698,705,709,710,711,735,759,798,822 +0412_00014 10,11,12,15,16,19,20,21,31,34,179,181,182,256,257,284,285,286,287,315,333,345,347,352,353,356,359,360,367,371,372,375,376,377,380,382,385,388,390,391,397,404,406,408,412,417,419,435,439,442,443,447,450,451,454,465,473,477,483,485,488,496,499,503,505,507,520,524,531,539,540,542,543,546,547,549,550,556,561,566,573,574,576,586,590,594,595,597,602,605,613,614,615,621,622,627,629,633,637,639,640,653,654,655,657,658,667,675 +0412_00015 10,11,12,15,19,20,144,147,179,180,256,257,284,285,286,287,302,333,334,339,341,342,345,346,352,353,356,357,366,367,371,372,375,382,385,391,396,406,410,417,421,431,433,435,440,442,444,447,452,465,471,477,491,494,499,515,521,525,536,541,542,543,549,550,553,554,557,565,566,571,574,575,579,580,581,582,583,585,589,590,593,595,596,598,600,604,605,607,608,609,614,615,620,621,624,626,627,629,633,634,635,638,639,641,642,643,646,647,652,656,657,661,665,667,669,672,673,678,679,680,681,683,684,685,686,687,688,709,710,711 +0412_00016 10,11,12,15,16,19,20,31,34,179,181,182,256,257,284,285,286,287,315,333,334,336,341,345,347,352,353,356,358,359,360,367,371,372,375,376,377,380,382,385,388,390,391,397,404,408,412,417,419,432,435,438,439,442,443,447,450,451,454,465,473,483,485,488,491,496,499,503,505,507,520,524,525,531,539,540,542,543,546,547,549,550,556,557,561,571,573,574,575,586,593,594,597,600,601,602,607,614,620,622,629,634,637,638,639,652,653,655,657,658,666,675 +0412_00017 10,11,12,19,20,31,34,35,179,180,256,284,285,287,294,315,333,334,342,345,353,354,356,357,367,369,371,372,375,382,383,384,385,408,412,413,417,431,435,442,447,471,491,499,501,508,517,521,525,532,533,542,543,549,553,557,565,571,574,575,579,583,585,587,596,600,604,607,609,619,620,635,638,641,642,652,656,661,665,669,678,679,680,681,689,690,700,709,710,711,721,736,758,784,799,821 +0412_00018 10,11,12,15,16,116,117,179,180,181,182,186,256,257,258,284,285,286,300,333,334,336,341,345,352,356,358,359,371,372,375,376,377,378,380,385,388,390,391,393,394,397,404,417,419,432,435,438,442,443,447,450,451,454,465,471,473,483,485,488,491,496,503,505,507,517,520,521,524,525,531,539,540,546,547,550,553,556,557,561,565,571,573,579,583,585,586,593,594,596,597,600,601,602,604,608,609,614,619,622,629,634,635,637,641,644,655,658,661,665,666,669,675,678,679,680,684,689,709,710 +0412_00019 10,11,12,13,14,15,19,20,21,22,144,145,148,151,179,182,183,186,189,193,284,285,286,287,333,334,336,339,340,341,342,345,346,347,348,352,353,366,367,368,375,381,391,392,406,417,421,431,433,435,441,442,444,447,453,491,517,525,536,541,554,557,564,567,568,580,582,583,593,600,611,614,615,616,638,640,641,643,660,661,662,663,672,673,679,680,681,682,683,685,689,690,691,693,694,695,697,698,699,700,701,702,705,707,709,710,711,713,841,861 +0412_00020 10,11,12,13,15,19,20,34,179,182,183,186,284,285,286,287,294,302,309,333,334,336,341,342,345,347,350,352,353,354,367,369,375,396,407,413,417,419,421,431,432,433,442,443,444,491,499,508,525,536,539,540,554,556,557,580,583,587,618,638,641,659,661,672,679,680,681,685,689,690,693,694,697,698,699,705,709,710,711,713 +0412_00021 10,11,12,13,15,16,19,20,144,146,147,179,180,186,187,256,257,258,260,284,285,286,287,301,309,333,334,335,340,342,345,346,347,352,353,356,357,366,367,371,372,374,375,376,380,382,383,385,390,391,397,404,406,407,417,419,423,431,435,442,447,448,451,454,468,471,477,485,487,488,491,492,497,499,505,516,517,518,520,521,522,525,541,542,543,549,553,557,561,565,566,567,568,571,572,573,574,575,579,583,585,590,593,595,596,597,600,604,605,607,609,613,614,615,618,619,620,621,627,633,635,637,638,641,642,652,655,656,660,661,663,664,665,667,669,678,679,680,681,689,690,697,698,699,700,709,710,711,712,713,715,778 +0412_00022 10,11,12,15,16,19,20,31,34,179,181,182,256,257,284,285,286,287,315,333,341,345,346,352,353,356,358,359,366,367,371,372,375,376,377,380,382,385,388,390,391,392,397,404,408,412,417,419,432,435,438,442,443,447,450,451,454,465,473,483,485,488,491,496,499,503,505,507,520,524,525,531,539,540,541,542,543,546,547,549,550,556,557,561,571,573,574,575,586,593,594,597,600,601,602,607,614,620,622,629,634,637,638,639,652,653,655,657,658,666,675 +0412_00023 10,11,12,13,19,20,21,144,150,179,180,185,186,187,192,193,200,256,258,284,285,287,333,334,336,340,342,345,347,353,356,357,367,371,372,375,382,383,385,406,417,421,431,433,435,442,444,447,471,477,491,494,499,517,521,525,536,542,543,545,549,553,554,557,565,566,568,571,574,575,576,579,580,582,583,585,590,595,596,598,600,604,605,607,609,615,619,620,621,624,626,627,631,633,635,638,640,641,642,643,652,654,656,661,663,665,667,669,672,673,678,679,680,681,682,685,687,689,690,691,693,694,697,698,699,700,701,702,705,706,709,710,711,713,715,720,735,736,741,757,762,778,783,798,799,804,820,825 +0412_00024 10,11,12,15,16,19,20,21,31,34,144,146,147,179,181,182,256,257,258,259,284,285,286,287,301,315,333,334,341,345,346,347,352,353,356,357,358,359,360,366,367,371,372,373,374,375,376,377,379,380,381,382,385,388,389,390,391,397,404,406,408,412,417,419,421,423,431,432,435,436,438,439,441,442,443,444,446,447,448,450,451,453,454,465,468,473,478,483,485,487,488,491,492,494,496,497,499,503,505,507,516,518,520,522,524,525,531,536,539,540,541,542,543,546,547,549,550,554,556,557,561,571,573,574,575,577,578,580,581,586,593,594,595,597,601,602,605,614,615,617,620,622,624,625,629,634,637,638,639,645,653,655,657,658,666,667,672,673,674,675,709 +0412_00025 10,11,12,19,20,31,34,35,284,285,287,294,315,345,347,350,353,354,367,369,375,408,412,413,508,659 +0412_00026 10,11,12,19,20,31,34,35,284,285,287,294,315,333,345,347,350,353,354,367,369,375,408,412,426,457 +0412_00027 10,11,12,15,19,34,179,180,284,285,286,287,294,333,339,341,345,346,350,352,354,366,369,375,391,392,413,421,452,490,508,541,583,593,614,646,647,657,680,684 +0412_00028 10,11,12,15,19,34,179,180,256,284,285,286,287,294,333,334,345,346,350,352,354,356,357,366,369,371,372,375,385,391,392,413,417,421,431,435,442,447,452,471,490,491,508,517,521,525,541,553,557,565,571,579,583,585,587,596,600,604,609,614,619,635,641,646,647,657,661,665,669,678,679,680,689,709,710,711 +0412_00029 10,11,12,13,15,16,19,20,21,34,144,150,179,180,256,284,285,286,287,306,333,334,338,342,345,347,353,356,357,366,367,371,372,375,381,382,383,385,391,406,417,421,431,435,442,447,452,453,471,477,491,499,517,521,525,541,542,543,545,549,553,557,565,566,568,571,574,575,579,583,585,590,595,596,600,604,605,607,609,613,615,619,620,621,623,627,631,633,635,638,641,642,647,652,656,661,663,665,667,669,678,679,680,681,689,690,691,697,698,699,700,701,702,709,710,711,736,757,762,799,820,825 +0412_00030 10,11,12,13,15,19,20,21,116,117,144,149,150,179,183,284,285,286,287,333,334,335,336,345,352,353,366,367,375,381,391,392,406,417,421,431,435,440,441,442,444,447,452,453,465,491,525,536,541,554,557,580,583,593,600,613,614,638,641,646,647,651,657,661,672,679,680,681,684,685,689,693,697,705,709,710,711,712,713 +0412_00031 10,11,12,13,15,16,19,34,179,180,181,182,186,256,284,285,286,287,294,333,334,337,339,341,345,346,352,356,366,369,371,372,375,376,377,378,385,391,392,413,417,419,421,435,438,442,447,450,451,452,454,465,471,476,488,490,491,496,503,517,520,521,525,541,546,547,550,553,557,561,565,571,579,583,585,586,593,596,597,600,601,604,608,609,614,619,629,634,635,637,641,646,647,655,658,661,665,666,669,675,678,679,680,684 +0412_00032 10,11,12,15,16,19,20,31,34,179,181,182,256,257,284,285,286,287,315,333,341,345,346,347,352,353,356,358,359,366,367,371,372,375,376,377,380,382,385,388,390,391,392,397,404,408,412,417,419,432,435,438,442,443,447,450,451,454,465,473,483,485,488,491,496,499,503,505,507,520,524,525,531,539,540,541,542,543,546,547,549,550,556,557,561,571,573,574,575,586,593,594,597,600,601,602,607,614,620,622,629,634,637,638,639,652,653,655,657,658,666,675 +0412_00033 10,11,12,13,15,19,20,34,179,183,284,285,286,287,294,302,309,333,334,336,341,342,345,347,350,352,353,354,367,369,375,396,407,413,417,419,421,431,432,433,442,443,444,491,499,508,525,536,539,540,554,556,557,580,583,587,618,638,641,659,661,672,679,680,681,685,689,690,693,694,697,698,699,709,710,711 +0412_00034 10,11,12,13,19,20,116,117,144,148,284,285,287,333,334,335,336,340,342,345,347,353,367,375,381,406,417,421,431,433,435,441,442,444,447,453,491,517,525,536,554,557,574,580,582,583,595,600,615,620,638,641,643,661,667,672,679,680,681,685,689,690,697,709,710,711,712,713 +0412_00035 10,11,12,19,20,21,31,32,34,35,36,284,285,287,294,315,345,347,353,367,369,375,408,412 +0412_00036 10,11,12,13,19,20,21,144,150,179,180,256,284,285,287,333,334,342,345,347,353,356,357,367,368,371,372,375,381,382,383,385,406,417,431,435,442,447,471,477,491,499,521,525,542,543,545,549,553,557,564,565,566,568,571,574,575,579,583,585,590,595,596,600,604,605,607,609,611,615,619,620,627,631,635,638,641,642,652,656,661,662,663,665,667,669,678,679,680,681,682,689,690,691,697,699,700,701,702,709,710,711,713,715,736,756,762,778,799,819,825 +0412_00037 10,11,12,13,15,16,19,20,34,144,150,179,180,256,284,285,286,287,306,333,334,338,342,345,346,352,353,356,357,366,371,372,375,381,382,383,385,391,406,417,421,431,435,442,447,452,453,471,477,491,499,517,521,525,541,542,543,545,549,553,557,565,566,568,571,574,575,579,583,585,590,593,595,596,600,604,605,607,609,613,614,615,619,620,621,623,627,631,633,635,638,641,642,647,652,656,657,661,663,665,667,669,678,679,680,681,689,690,691,697,698,699,700,701,702,709,710,711,736,757,762,799,820,825 +0412_00038 10,11,12,13,15,19,20,179,180,181,182,186,187,193,256,257,258,260,284,285,286,287,333,340,342,345,346,347,352,353,356,359,366,367,371,372,373,374,375,377,382,383,385,388,391,397,404,406,417,419,435,436,442,443,446,447,448,450,454,465,471,473,477,483,491,492,496,499,503,507,517,521,522,524,525,531,539,540,541,542,543,546,547,549,550,553,556,557,565,566,568,571,574,575,577,578,579,583,585,586,590,593,595,596,600,601,604,605,607,608,609,613,614,615,619,620,621,627,629,633,634,635,638,641,642,652,656,657,658,661,663,665,666,667,669,678,679,680,681,682,684,690,692,720,783 +0412_00039 10,11,12,13,19,20,21,144,145,150,151,179,180,256,284,285,287,333,334,335,338,342,345,353,356,357,371,372,375,381,385,406,417,421,431,435,441,442,444,447,453,471,477,491,499,521,525,536,553,554,557,565,568,571,574,579,580,583,585,595,596,598,600,604,609,615,619,620,635,638,641,642,656,661,663,665,667,669,672,678,679,680,681,685,689,690,693,697,698,699,705,709,710,711,712,713,714,735,756,777,798,819 +0412_00040 10,11,12,13,19,20,21,34,179,180,186,187,256,284,285,287,333,334,335,340,342,345,347,353,356,357,367,371,372,375,382,383,385,406,417,418,428,429,431,435,442,447,459,471,477,491,499,517,521,525,542,543,549,553,557,565,566,568,571,574,575,579,583,585,590,595,596,600,604,605,607,609,615,619,620,621,627,633,635,638,641,642,652,656,661,663,665,667,669,678,679,680,681,689,690,697,698,700,709,710,711,712,713,715,778,825 +0412_00041 10,11,12,19,20,31,34,35,179,180,256,284,285,287,294,315,333,342,345,347,350,353,354,356,367,369,371,372,375,382,383,384,385,408,412,413,417,435,442,447,471,491,499,501,508,517,521,525,532,533,542,543,549,553,557,565,571,574,575,579,583,585,587,596,600,604,607,609,619,620,635,638,641,642,652,656,661,665,669,678,679,680,681,690,721,784 +0412_00042 10,11,12,13,15,16,19,34,179,180,186,187,256,258,284,285,286,287,294,300,333,334,336,337,341,342,345,352,353,356,357,371,372,375,376,377,378,382,383,385,391,393,394,406,417,422,431,435,438,442,447,450,465,471,477,491,496,499,509,512,517,521,525,542,543,546,549,550,553,557,561,565,566,571,574,575,579,583,585,586,590,593,595,596,600,601,604,605,607,608,609,614,615,619,620,621,627,629,633,634,635,637,638,641,642,644,652,655,656,658,661,665,666,667,669,675,678,679,680,681,683,684,689,690,697,698,699,700,709,710,711,713,722,735,736,759,785,798,799,822 +0412_00043 10,11,12,13,15,19,20,116,117,179,180,186,187,256,258,284,285,286,287,333,334,335,336,340,342,345,347,352,353,356,357,367,371,372,375,381,382,383,385,406,417,420,421,430,431,435,441,442,444,447,453,471,477,491,499,517,521,525,536,542,543,549,553,557,565,566,569,571,574,575,579,580,583,585,590,595,596,600,604,605,607,609,615,619,620,621,627,633,635,638,641,642,652,656,661,665,667,669,677,678,679,680,681,682,685,689,690,697,699,700,709,710,711,712,713,736,799 +0412_00044 10,11,12,13,19,20,116,117,144,148,284,285,287,333,334,335,336,340,342,345,347,353,367,375,381,406,417,421,431,433,435,441,442,444,447,453,491,517,525,536,554,557,565,574,580,582,583,595,600,615,620,638,641,643,661,665,667,672,679,680,681,685,689,690,697,709,710,711,712,713 +0412_00045 10,11,12,15,16,19,20,21,179,180,256,284,285,286,300,302,333,334,339,341,345,346,352,356,357,366,371,372,375,377,378,385,391,393,394,396,402,417,424,431,435,438,442,447,450,455,456,465,471,491,496,503,515,521,525,529,541,546,547,548,550,553,557,559,565,570,571,579,583,585,586,593,594,596,600,601,602,604,608,609,612,614,619,629,634,635,641,644,649,657,658,661,665,666,669,678,679,680,684,689,697,709,710,711,713,717,738,750,756,759,771,780,801,813,819,822,834 +0412_00046 10,11,12,13,15,16,19,20,21,144,146,147,179,180,186,187,256,257,258,260,284,285,286,287,301,302,333,334,338,341,342,345,346,347,352,353,356,357,358,359,366,367,371,372,375,377,381,382,383,385,388,391,396,397,406,417,419,421,423,431,432,435,436,438,441,442,443,444,447,448,450,453,454,465,468,471,477,478,491,494,496,497,499,516,517,521,522,524,525,531,536,539,540,541,542,543,546,549,550,553,554,556,557,565,566,571,574,575,579,580,583,585,586,590,593,594,595,596,598,600,601,602,604,605,607,609,613,614,615,617,619,620,621,622,624,627,629,633,634,635,638,639,641,642,645,652,653,656,658,661,665,666,667,669,672,673,678,679,680,681,685,689,690,693,699,700,705,709,710,711,714,777 +0412_00047 10,11,12,13,19,20,179,180,186,187,193,194,256,258,260,284,285,287,333,334,335,342,345,347,353,356,357,367,371,372,375,382,383,385,406,417,431,435,442,447,471,477,491,499,517,521,525,542,543,549,553,557,565,566,571,574,575,579,583,585,590,595,596,600,604,605,607,609,615,619,620,621,627,633,635,638,641,642,652,656,661,665,667,669,678,679,680,681,682,689,690,697,698,699,700,709,710,711,712,713,715,736,778,799 +0412_00048 10,11,12,13,15,16,19,179,180,181,182,186,187,193,256,257,258,260,284,285,286,287,333,334,335,341,345,347,352,353,356,357,358,359,366,367,371,372,374,375,376,377,378,380,382,385,386,387,388,390,391,397,404,406,417,419,431,432,435,438,442,443,447,448,450,451,454,465,471,473,477,483,485,488,491,492,496,499,503,505,507,517,520,521,522,524,525,531,539,540,541,542,546,547,549,550,553,556,557,561,565,566,571,573,574,575,577,579,583,585,586,590,593,594,595,596,597,600,601,602,604,605,607,608,609,613,614,615,619,620,621,622,627,629,633,634,635,637,638,639,641,642,652,653,655,656,658,661,665,666,667,669,675,678,679,680,681,684,689,690,697,698,699,709,710,711,712,713,714,759,777,822 +0412_00049 10,11,12,13,14,15,19,20,21,22,144,147,179,182,183,185,186,189,193,196,200,207,284,285,286,287,300,309,333,334,336,338,339,340,341,342,345,346,347,348,352,353,366,367,368,375,381,391,393,394,406,407,417,421,431,435,441,442,444,447,453,491,517,525,529,536,541,557,564,565,567,568,572,574,580,582,583,593,595,600,611,614,615,616,618,620,638,640,641,642,643,644,660,661,662,663,664,665,667,668,679,680,681,682,683,685,687,689,690,691,693,694,697,698,699,701,702,705,706,709,710,711,713 +0412_00050 10,11,12,13,19,20,21,31,179,180,186,187,193,194,256,258,260,284,285,287,315,333,334,342,345,353,356,357,371,372,375,382,383,385,408,412,417,426,431,435,442,447,457,471,491,499,517,521,525,542,543,549,553,557,565,571,574,575,579,583,585,596,600,604,607,609,619,620,635,638,641,642,652,656,661,665,669,678,679,680,681,689,690,709,710,711,715,778 +0412_00051 10,11,15,16,19,20,34,284,285,286,287,294,300,302,333,334,345,346,352,354,366,369,375,381,391,393,394,396,413,415,419,421,436,443,448,452,453,458,466,508,529,539,541,560,647 +0412_00052 10,11,15,16,19,20,34,284,285,286,287,294,300,302,333,341,345,350,352,354,366,369,375,381,391,393,394,396,413,415,419,421,432,443,452,453,458,466,508,529,539,540,541,560,587,647 +0412_00053 10,11,12,15,16,19,20,284,285,286,287,300,333,345,346,347,352,353,366,367,375,381,391,392,393,394,406,421,452,453,529,541,560,594,613,614,644,646,647 +0412_00054 10,11,15,19,20,144,146,147,256,257,284,285,286,287,300,302,333,342,345,352,353,356,359,371,372,375,377,382,385,388,394,396,400,417,419,421,424,433,435,440,442,443,444,447,450,452,455,465,491,494,499,503,515,524,525,528,531,536,539,540,542,543,546,547,549,550,554,556,557,559,571,574,580,581,582,589,593,600,601,624,625,626,634,639,643,644,653,666,672,674 +0412_00055 10,11,15,16,19,20,34,284,285,286,287,294,300,302,352,353,354,366,369,375,381,391,392,393,394,396,413,419,421,440,443,444,452,453,508,529,541,560,647 +0412_00056 10,11,19,20,21,31,34,35,284,285,287,294,315,345,350,354,367,369,375,408,412,413,415,426,457,458,466,508,659 +0412_00057 10,11,15,16,19,20,34,284,285,286,287,294,300,302,345,352,354,366,369,375,381,391,393,394,396,413,419,421,443,452,453,508,529,540,541,560,647 +0412_00058 10,11,19,20,21,31,34,35,284,285,287,294,315,345,350,354,367,369,375,408,412,413,415,426,457,458,460,466,508,659 +0412_00059 10,11,12,15,16,19,20,34,284,285,286,287,294,300,302,333,334,335,341,345,350,352,354,366,369,375,381,391,393,394,396,413,415,419,421,432,443,452,453,458,466,508,529,539,540,541,560,587,647,709,712 +0412_00060 10,11,12,15,16,19,20,144,146,147,179,180,256,257,258,284,285,286,287,300,333,341,345,352,356,358,359,367,371,372,375,376,377,378,380,381,385,387,388,390,391,393,394,397,400,401,404,406,417,419,421,432,435,438,442,443,447,450,451,452,453,454,465,471,473,483,485,486,488,489,491,496,500,503,505,507,517,520,521,524,525,528,531,539,540,546,547,548,550,553,556,557,560,561,565,570,571,573,577,579,583,585,586,593,596,597,600,601,604,608,609,612,614,619,629,634,635,637,641,644,648,655,658,661,665,666,669,675,678,679,680,684,771,834 +0412_00061 10,11,12,15,179,180,186,187,256,258,284,285,286,300,333,341,345,352,356,371,372,377,378,385,391,393,394,417,435,438,442,447,450,465,471,491,496,503,517,521,525,546,547,550,553,557,565,571,578,579,583,585,586,593,596,600,601,604,608,609,614,619,629,634,635,641,644,657,658,661,665,666,669,678,679,680,684 +0412_00062 10,11,15,19,20,21,31,284,285,286,287,300,315,333,342,345,352,353,366,367,375,391,393,394,408,412,417,421,426,435,440,442,444,447,452,457,465,499,525,529,541,554,600,644,647,672 +0412_00063 10,11,12,15,19,20,21,31,284,285,286,287,315,333,342,345,352,353,366,367,375,391,392,408,412,417,421,426,435,440,442,444,447,452,457,465,499,525,541,554,600,647,672 +0412_00064 10,11,12,15,16,19,20,144,149,150,179,181,182,256,257,284,285,286,287,300,309,333,334,336,337,341,345,346,352,353,356,357,358,359,366,371,372,373,374,375,376,377,381,385,388,391,393,394,397,404,407,417,419,421,431,432,435,436,438,439,440,441,442,443,444,446,447,448,450,451,452,453,454,465,471,473,483,488,491,492,494,496,503,507,517,520,521,522,524,525,531,536,537,539,540,541,546,547,549,550,553,554,556,557,565,570,571,574,575,577,578,579,580,581,583,585,586,593,596,597,598,600,601,604,608,609,612,614,618,619,620,624,625,629,634,635,638,639,641,642,646,656,657,658,661,665,666,668,669,672,673,674,678,679,680,681,683,684,685,686,692,696,703,709,710,711,713 +0412_00065 10,11,12,19,31,34,35,179,180,256,284,285,287,293,294,315,333,345,347,349,353,354,356,367,371,372,375,384,385,408,417,435,442,447,471,491,517,521,525,532,533,553,557,565,571,579,583,585,596,600,604,609,619,635,641,661,665,669,678,679,680 +0412_00066 10,11,12,15,16,19,20,21,34,284,285,286,287,294,300,302,333,334,335,341,345,350,352,354,366,369,375,381,391,393,394,396,413,415,419,421,432,443,452,453,458,460,466,508,529,539,540,541,560,587,647,709,712 +0412_00067 10,11,12,15,16,34,144,146,147,151,153,154,179,180,256,257,258,259,260,284,285,286,294,300,333,341,345,350,352,354,356,358,359,360,366,369,371,372,374,376,377,378,380,384,385,387,388,390,391,393,394,397,400,401,404,413,417,419,422,432,435,438,439,442,443,447,448,450,451,454,465,471,473,474,475,476,481,483,485,486,488,489,490,491,492,496,500,501,503,505,507,508,509,517,520,521,522,524,525,528,531,532,534,539,540,541,546,547,548,550,553,556,557,561,565,570,571,573,577,579,583,585,586,587,593,596,597,600,601,604,608,609,612,614,619,629,634,635,637,641,644,655,657,658,661,665,666,669,675,678,679,680,684,771,834 +0412_00068 10,11,12,15,19,20,21,34,179,180,256,284,285,286,287,294,300,333,334,342,345,353,354,356,357,366,369,371,372,375,381,382,383,384,385,391,393,394,406,413,415,417,421,431,435,442,447,452,453,458,460,466,471,477,491,499,501,508,521,525,529,532,541,542,543,549,553,557,560,565,566,571,574,575,579,583,585,587,590,595,596,600,604,605,607,609,613,619,620,623,627,635,638,641,642,647,652,656,661,665,667,669,678,679,680,681,689,690,698,700,709,710,711,721,735,736,758,784,798,799,821 +0412_00069 10,11,12,15,19,20,21,34,179,180,256,284,285,286,287,294,300,333,334,342,345,350,353,354,356,357,366,369,371,372,375,381,382,383,385,391,393,394,406,413,415,417,421,431,435,442,447,452,453,458,460,466,471,477,491,499,508,517,521,525,529,541,542,543,549,553,557,560,565,566,571,574,575,579,583,585,587,590,595,596,600,604,605,607,609,613,619,620,623,627,635,638,641,642,647,652,656,659,661,665,667,669,678,679,680,681,689,690,699,709,710,711,757,820 +0412_00070 10,11,12,15,19,20,34,179,180,256,284,285,286,287,294,300,333,334,342,345,350,353,354,356,357,366,369,371,372,375,381,382,383,385,391,393,394,406,413,415,417,421,431,435,442,447,452,453,458,466,471,477,491,499,508,517,521,525,529,541,542,543,549,553,557,560,565,566,571,574,575,579,583,585,587,590,595,596,600,604,605,607,609,613,619,620,623,627,635,638,641,642,647,652,656,659,661,665,667,669,678,679,680,681,689,690,699,709,710,711,757,820 +0412_00071 10,11,12,15,19,20,34,179,180,256,284,285,286,287,294,300,333,334,342,345,353,354,356,357,366,369,371,372,375,381,382,383,384,385,391,393,394,406,413,415,417,421,431,435,442,447,452,453,458,466,471,477,491,499,501,508,521,525,529,532,541,542,543,549,553,557,560,565,566,571,574,575,579,583,585,587,590,595,596,600,604,605,607,609,613,619,620,623,627,635,638,641,642,647,652,656,661,665,667,669,678,679,680,681,689,690,698,700,709,710,711,721,735,736,758,784,798,799,821 +0412_00072 10,11,12,15,19,20,21,144,150,179,180,256,284,285,286,287,300,309,333,334,338,340,342,345,347,353,356,357,366,367,371,372,375,381,382,383,385,391,393,394,406,407,417,421,431,435,442,447,452,453,471,477,491,499,517,521,525,529,541,542,543,545,549,553,557,560,565,566,568,571,572,574,575,576,579,583,585,590,595,596,600,604,605,607,609,613,615,618,619,620,621,623,627,631,633,635,638,640,641,642,647,652,656,661,663,664,665,667,668,669,678,679,680,681,682,689,690,691,697,698,699,700,701,702,709,710,711,736,757,762,799,820,825 +0412_00073 10,11,12,15,19,20,21,31,34,35,284,285,286,287,294,300,315,333,345,350,352,353,354,366,367,369,375,391,393,394,408,412,413,421,426,440,444,452,457,508,529,536,541,614,644,647,659 +0412_00074 10,11,15,19,20,31,34,35,284,285,286,287,294,300,315,345,350,352,353,354,366,367,369,375,391,393,394,408,412,421,440,444,452,529,541,644,647 +0412_00075 10,11,12,15,16,17,19,179,180,181,182,186,256,257,258,284,285,286,287,300,301,333,334,341,345,352,353,356,357,358,359,360,371,372,375,376,377,380,382,385,388,390,391,397,399,404,417,419,421,423,431,432,435,438,439,440,442,443,444,447,450,451,452,454,465,468,471,473,478,483,485,486,487,488,491,495,496,500,505,507,516,517,518,519,520,521,523,524,525,531,536,537,539,540,546,548,550,553,556,557,561,565,570,571,573,577,579,580,583,585,586,593,596,597,598,600,604,608,609,612,614,617,619,634,635,641,645,646,648,655,657,658,661,665,666,669,675,678,679,680,684,685,689,693,697,705,709,710,711 +0412_00076 10,11,12,19,20,31,34,35,284,285,287,294,315,333,334,345,347,353,354,367,369,375,408,412,413,480,508 +0412_00077 10,11,15,16,19,20,21,34,284,285,286,287,294,300,302,333,334,345,346,352,354,366,369,375,381,391,393,394,396,413,415,419,421,436,443,448,452,453,458,460,466,508,529,539,541,560,647 +0412_00078 10,11,15,16,19,20,21,34,284,285,286,287,294,300,302,333,341,345,350,352,354,366,369,375,381,391,393,394,396,413,415,419,421,432,443,452,453,458,460,466,508,529,539,540,541,560,587,647 +0412_00079 10,11,12,13,14,15,19,20,21,22,284,285,286,287,300,309,333,334,336,339,340,341,342,345,346,347,352,353,366,367,375,381,394,406,407,421,441,444,453,529,536,567,568,572,580,583,593,615,618,638,640,644,663,680,681,682,683,684,685,687,688,689,690,691,694,695,697,698,699,701,709,710,711 +0412_00080 10,11,19,20,21,31,284,285,287,315,333,342,345,353,367,375,381,406,408,412,417,421,426,435,441,442,444,447,453,457,499,525,554,574,595,600,620,667,672 +0412_00081 10,11,12,13,19,20,21,144,147,150,151,179,180,182,185,186,193,256,257,258,284,285,287,333,334,336,342,345,347,348,353,356,357,367,368,371,372,375,381,382,383,385,386,406,410,417,421,431,433,435,441,442,444,447,453,471,477,491,494,499,521,525,536,542,543,549,553,554,557,564,565,566,571,574,575,576,579,580,582,583,585,589,590,595,596,598,604,605,607,609,611,615,619,620,621,623,624,626,627,633,635,638,640,641,642,643,652,654,656,661,662,665,667,669,672,678,679,680,681,682,685,687,689,690,691,693,694,695,697,698,699,700,701,702,705,706,707,709,710,711,713,715,735,741,757,778,798,804,820 +0412_00082 10,11,12,15,16,19,20,179,180,256,284,285,286,287,300,333,341,342,345,352,353,356,366,371,372,375,376,377,378,381,382,383,385,391,392,393,394,406,417,419,421,435,438,442,447,448,450,451,452,453,454,465,471,477,488,491,499,503,517,520,521,525,529,541,542,543,546,547,549,550,553,557,560,565,566,571,574,575,579,583,585,590,593,595,596,600,601,604,605,607,608,609,613,619,620,623,627,634,635,638,639,641,642,647,652,653,656,661,665,666,667,669,678,679,680,681,684,690,692,704,743,806 +0412_00083 10,11,12,15,16,17,19,20,179,181,182,256,257,284,285,286,287,333,334,341,345,352,353,356,357,358,359,366,375,376,377,380,381,382,385,388,390,391,392,397,404,406,417,419,421,431,432,438,442,443,450,451,452,453,454,465,473,477,483,485,488,491,496,499,505,507,520,524,525,531,539,540,541,542,546,549,550,556,557,561,566,571,573,574,575,586,590,593,594,595,597,601,602,605,607,613,614,620,622,623,627,629,634,637,638,639,647,652,653,655,658,666,667,675,709 +0412_00084 10,11,12,15,19,20,21,31,34,179,180,256,284,285,286,287,300,305,315,333,334,339,340,341,342,345,346,347,352,353,356,357,366,367,371,372,375,381,382,383,385,394,406,408,412,417,421,431,435,441,442,444,447,453,471,491,494,499,517,521,525,529,536,542,543,549,553,554,557,565,571,574,575,576,579,580,582,583,585,595,596,598,600,604,605,607,609,615,619,620,624,626,635,638,640,641,642,643,644,652,656,661,665,667,669,672,673,678,679,680,681,685,689,690,693,699,705,709,710,711,757,820 +0412_00085 10,11,15,16,19,20,34,284,285,286,287,294,300,302,333,334,345,346,352,354,366,369,375,381,391,393,394,396,413,419,421,436,443,448,452,453,508,529,539,541,560,647 +0412_00086 10,11,15,16,19,20,34,284,285,286,287,294,300,302,333,341,345,350,352,354,366,369,375,381,391,393,394,396,413,419,421,432,443,452,453,508,529,539,540,541,560,587,647 +0412_00087 10,11,12,13,19,20,21,144,150,151,157,179,180,182,185,186,193,256,257,258,284,285,287,333,334,336,342,345,347,348,353,356,357,367,368,371,372,375,381,382,383,385,386,406,410,417,421,431,433,435,441,442,444,447,453,471,477,491,494,499,517,521,525,536,542,543,549,553,554,557,564,565,566,571,574,575,576,579,580,582,583,585,589,590,595,596,598,600,604,605,607,609,611,615,619,620,621,623,624,626,627,633,635,638,640,641,642,643,652,654,656,661,662,665,667,669,672,678,679,680,681,682,685,687,689,690,691,693,694,695,697,698,699,700,701,702,705,706,707,709,710,711,713,715,735,741,757,778,798,804,820 +0412_00088 10,11,12,15,16,19,20,21,144,146,147,179,180,256,284,285,286,287,301,333,334,341,345,346,347,352,353,356,357,366,367,371,372,375,377,378,381,385,391,406,417,421,431,435,438,440,442,444,447,450,452,453,463,465,471,478,491,496,516,517,519,521,525,538,541,546,550,553,557,565,567,571,579,583,585,586,593,596,600,601,604,606,608,609,613,614,616,619,629,634,635,641,646,647,657,658,660,661,665,666,669,678,679,680,684,689,698,709,710,711,735,759,798,822 +0412_00089 10,11,12,15,16,17,19,20,21,34,179,181,182,186,188,189,256,257,258,259,284,285,286,287,294,300,306,333,334,345,346,352,353,354,356,357,359,366,367,371,372,373,374,375,376,377,380,382,384,385,388,390,391,392,393,394,397,404,406,415,417,419,421,431,435,436,440,442,443,444,446,447,448,450,451,452,454,458,460,465,466,469,471,473,474,476,477,483,484,485,488,491,492,494,496,499,503,505,507,517,520,521,522,524,525,531,532,536,539,540,541,542,543,546,547,549,550,553,554,556,557,561,565,566,571,573,574,576,577,578,579,580,581,583,585,586,590,593,594,595,596,597,598,600,601,602,604,605,608,609,614,619,622,624,625,627,629,634,635,637,639,640,641,647,648,653,654,655,657,658,661,665,666,667,669,672,673,674,675,678,679,684,685,696,709,710 +0412_00090 10,11,15,19,20,21,31,34,35,284,285,286,287,294,315,345,350,352,353,354,366,367,369,375,391,392,408,412,421,440,444,449,452,541,646,647,651 +0412_00091 10,11,12,15,19,20,21,31,179,180,256,284,285,286,287,302,315,333,341,342,345,352,353,356,367,371,372,375,377,378,382,383,385,396,402,408,412,417,424,426,435,438,442,447,450,455,456,457,465,471,491,499,503,515,517,521,525,542,543,546,547,549,550,553,557,559,565,571,574,575,579,583,585,593,596,600,601,604,607,608,609,619,620,634,635,638,641,642,652,656,661,665,666,669,678,679,680,681,683,684,690,722,785 +0412_00092 10,11,12,15,16,17,19,20,21,34,179,180,181,182,186,256,257,258,284,285,286,287,294,300,306,333,342,345,347,353,354,356,367,371,372,375,376,380,382,383,384,385,390,391,393,394,397,404,406,415,417,419,421,435,442,447,451,452,454,458,460,466,471,477,484,485,488,491,499,505,517,520,521,525,532,533,535,542,543,549,553,557,561,565,566,568,571,573,574,575,579,583,585,590,595,596,600,604,605,607,609,615,619,620,621,627,633,635,637,638,641,642,648,652,656,661,663,665,667,669,678,679,680,681,690,763,826 +0412_00093 10,11,12,15,16,19,20,34,284,285,286,287,294,300,302,333,334,335,341,345,350,352,354,366,369,375,381,391,393,394,396,413,419,421,432,443,452,453,508,529,539,540,541,560,587,647,709,712 +0412_00094 10,11,12,15,16,19,20,34,179,180,184,185,186,256,284,285,286,287,300,306,333,334,339,341,345,346,352,353,356,357,366,371,372,375,377,378,385,391,394,417,421,431,435,438,440,442,444,447,450,452,460,465,471,491,494,503,517,521,525,536,541,546,547,550,553,554,557,565,571,579,580,581,583,585,593,594,596,598,600,601,604,608,609,614,619,624,625,629,634,635,641,644,646,647,657,661,665,666,669,672,673,674,678,679,680,684,685,689,693,705,709,710,711,759,822 +0412_00095 10,11,12,13,19,20,21,144,147,148,150,151,158,179,180,182,186,256,257,258,284,285,287,333,334,336,342,345,347,348,353,356,357,367,368,371,372,375,381,382,383,385,386,406,410,417,421,431,433,435,441,442,444,447,453,471,477,491,494,499,521,525,536,542,543,549,553,554,557,564,565,566,571,574,575,576,579,580,582,583,585,589,590,595,596,598,604,605,607,609,611,615,619,620,621,623,624,626,627,633,635,638,640,641,642,643,652,654,656,661,662,665,667,669,672,678,679,680,681,682,685,687,689,690,691,693,694,695,697,698,699,700,701,702,705,706,707,709,710,711,713,715,735,741,757,778,798,804,820,861 +0412_00096 10,11,12,15,16,17,19,20,21,34,35,179,180,256,284,285,286,287,294,300,333,341,345,352,356,367,371,372,375,376,377,378,381,385,391,393,394,406,417,421,422,435,438,442,447,450,452,453,465,471,491,496,503,509,512,517,521,525,546,547,548,550,553,557,560,561,565,570,571,579,583,585,586,593,596,600,601,604,608,609,612,614,619,629,634,635,637,641,644,648,655,658,661,665,666,669,675,678,679,680,684,771,834 +0412_00097 10,11,12,15,16,17,19,20,21,34,35,144,147,179,181,182,256,257,258,259,284,285,286,287,294,300,306,333,345,350,352,353,354,356,359,360,367,369,371,372,375,376,380,381,384,385,390,391,393,394,397,404,406,413,415,417,419,421,422,435,439,441,442,443,444,447,451,452,453,454,458,460,466,471,472,473,481,484,485,488,491,494,501,505,507,508,514,517,520,521,525,532,533,536,540,549,553,554,557,561,565,571,573,574,575,579,580,583,585,587,595,596,597,598,604,605,609,620,624,635,637,638,641,642,648,655,656,659,661,665,667,669,672,678,679,681,685 +0412_00098 10,11,12,13,19,20,21,22,116,119,144,145,179,182,183,186,284,285,287,309,333,334,335,336,338,340,342,345,347,353,367,375,381,406,407,417,421,431,435,441,442,444,447,453,491,525,536,557,568,572,574,580,583,595,600,615,618,620,638,640,641,661,663,664,667,679,680,681,682,689,690,691,697,698,699,700,701,702,709,710,711,712,713,841,846,861,862,867 +0412_00099 10,11,12,15,19,20,179,180,256,284,285,286,287,300,333,340,342,345,347,353,356,366,367,371,372,375,381,382,383,385,391,393,394,406,417,421,435,442,447,452,453,471,477,491,499,517,521,525,529,541,542,543,545,549,553,557,560,565,566,568,571,574,575,579,583,585,590,595,596,600,604,605,607,609,613,615,619,620,621,623,627,631,633,635,638,641,642,647,652,656,661,663,665,667,669,678,679,680,681,690,762,825 +0412_00100 10,11,12,15,19,20,21,144,150,179,180,256,284,285,286,287,300,333,342,345,353,356,366,371,372,375,381,382,383,385,391,393,394,406,417,421,435,442,447,452,453,471,477,491,499,517,521,525,529,541,542,543,545,549,553,557,560,564,565,566,568,571,574,575,576,579,583,585,590,595,596,600,604,605,607,609,611,613,615,619,620,621,623,627,631,633,635,638,640,641,642,647,652,654,656,661,662,663,665,667,669,678,679,680,681,690,691,701,702,741,762,804,825 +0412_00101 10,11,12,15,19,20,144,150,179,180,256,284,285,286,287,300,333,334,338,342,345,353,356,357,366,371,372,375,381,382,383,385,391,393,394,406,417,421,431,435,442,447,452,453,471,477,491,499,517,521,525,529,541,542,543,545,549,553,557,560,565,566,568,571,574,575,579,583,585,590,595,596,600,604,605,607,609,613,615,619,620,621,623,627,631,633,635,638,641,642,647,652,656,661,663,665,667,669,678,679,680,681,689,690,691,697,698,699,700,701,702,709,710,711,736,757,762,799,820,825 +0412_00102 10,11,12,15,16,17,19,34,179,181,182,256,257,284,285,286,287,294,300,301,333,334,335,341,345,352,353,356,358,359,369,375,376,377,380,382,388,390,391,397,399,404,413,417,419,421,423,432,438,440,442,443,444,450,451,452,454,468,473,474,476,478,483,485,486,487,488,490,491,495,496,500,505,507,516,518,519,520,523,524,536,537,539,546,548,557,561,570,571,573,580,586,593,597,612,614,617,645,648,655,658,666,675,709,712 +0412_00103 10,11,12,15,16,17,19,20,21,34,179,180,181,182,186,256,257,258,284,285,286,287,294,300,306,333,334,345,352,353,354,356,357,359,360,367,371,372,375,376,380,381,384,385,390,391,393,394,397,404,406,415,417,419,421,431,435,439,441,442,443,444,447,451,452,453,454,458,460,466,471,473,484,485,488,491,494,505,507,517,520,521,525,532,533,536,540,549,553,554,557,561,565,571,573,574,575,579,580,583,585,595,596,597,598,600,604,605,609,619,620,624,635,637,638,641,642,648,655,656,661,665,667,669,672,673,678,679,680,681,685,689,690,693,699,705,709,710,711,758,821 +0412_00104 10,11,12,13,19,20,21,144,148,150,151,157,158,179,180,182,186,256,257,258,284,285,287,333,334,336,342,345,347,348,353,356,357,367,368,371,372,375,381,382,383,385,386,406,410,417,421,431,433,435,441,442,444,447,453,471,477,491,494,499,517,521,525,536,542,543,549,553,554,557,564,565,566,571,574,575,576,579,580,582,583,585,589,590,595,596,598,600,604,605,607,609,611,615,619,620,621,623,624,626,627,633,635,638,640,641,642,643,652,654,656,661,662,665,667,669,672,678,679,680,681,682,685,687,689,690,691,693,694,695,697,698,699,700,701,702,705,706,707,709,710,711,713,715,735,741,757,778,798,804,820,861 +0412_00105 10,11,12,15,19,20,21,31,34,179,180,256,284,285,286,287,294,300,305,315,333,334,339,341,342,345,346,347,352,353,354,356,357,366,367,369,371,372,375,382,383,384,385,394,408,412,413,415,417,426,431,435,442,447,457,458,466,471,491,499,501,508,517,521,525,529,532,533,542,543,549,553,557,565,571,574,575,579,583,585,587,596,600,604,607,609,619,620,635,638,641,642,644,652,656,661,665,669,678,679,680,681,689,690,700,709,710,711,721,736,758,784,799,821 +0412_00106 10,11,19,20,31,34,35,284,285,287,294,315,345,347,350,353,354,367,369,375,408,412,413,480,508 +0412_00107 10,11,12,15,19,20,21,31,34,179,180,256,284,285,286,287,294,300,305,315,333,334,339,341,342,345,346,347,352,353,354,356,357,366,367,369,371,372,375,382,383,384,385,394,408,412,413,415,417,426,431,435,442,447,457,458,460,466,471,491,499,501,508,517,521,525,529,532,533,542,543,549,553,557,565,571,574,575,579,583,585,587,596,600,604,607,609,619,620,635,638,641,642,644,652,656,661,665,669,678,679,680,681,689,690,700,709,710,711,721,736,758,784,799,821 +0412_00108 10,11,12,15,19,20,179,180,186,187,256,258,284,285,286,287,300,333,334,342,345,353,356,357,366,371,372,375,381,382,383,385,386,391,393,394,406,417,421,431,435,442,447,452,453,471,477,491,499,517,521,525,529,541,542,543,549,553,557,560,565,566,571,574,575,579,583,585,590,595,596,600,604,605,607,609,613,619,620,623,627,635,638,641,642,647,652,656,661,665,667,669,678,679,680,681,689,690,697,699,700,709,710,711,713,736,756,757,799,819,820 +0412_00109 10,11,12,15,19,20,179,180,256,284,285,286,287,300,333,340,341,342,345,347,352,353,356,367,371,372,375,377,378,381,385,391,393,394,406,417,421,435,438,442,447,450,452,453,465,471,491,496,503,517,521,525,546,547,550,553,557,560,565,571,579,583,585,586,593,596,600,601,604,608,609,613,614,619,629,634,635,641,644,646,658,661,665,666,669,678,679,680,684 +0412_00110 10,11,12,15,16,17,34,179,181,182,256,257,284,285,286,294,300,333,339,341,345,346,352,366,369,375,376,380,390,391,393,394,397,404,413,419,451,454,474,476,485,488,490,505,520,529,541,561,573,597,637,644,655 +0412_00111 10,11,12,15,16,17,34,179,181,182,256,257,284,285,286,294,300,345,346,352,366,369,375,376,380,390,391,393,394,397,404,413,419,451,454,474,476,485,488,490,505,520,529,541,561,573,597,637,644,655 +0412_00112 10,11,12,15,16,17,19,20,179,180,181,182,186,256,257,284,285,286,287,333,339,341,345,346,352,366,375,376,380,390,391,392,397,398,404,419,421,451,452,454,485,488,505,520,522,541,561,573,583,593,597,614,637,646,647,648,651,655,680,684 +0412_00113 10,11,15,16,17,19,20,284,285,286,287,300,302,333,341,345,346,352,353,366,367,375,376,391,393,394,396,419,420,421,430,432,440,443,444,452,529,536,541,561,569,614,637,644,646,647,648,651,655 +0412_00114 10,11,19,20,31,34,35,284,285,287,294,315,345,350,354,367,369,375,408,412,413,426,457,508,659 +0412_00115 10,11,12,13,14,19,20,21,22,23,116,119,144,145,147,150,151,154,158,165,179,180,182,186,187,193,284,285,287,309,333,334,335,336,338,340,342,345,347,348,353,367,368,375,381,406,407,417,421,431,435,441,442,444,447,453,463,477,491,499,517,525,536,538,554,557,564,568,572,574,580,582,583,595,600,606,611,615,618,620,638,640,641,642,643,662,663,664,667,668,672,673,680,681,682,685,687,689,690,691,693,694,697,698,699,700,701,702,705,706,709,710,711,712,713,777,778,798,799,804,819,820,825,840,841,846,861,862,867 +0412_00116 10,11,12,15,16,17,19,20,21,34,35,179,181,182,186,188,189,256,257,258,259,284,285,286,287,294,300,306,333,345,346,350,352,353,354,356,359,366,367,369,371,372,373,374,375,376,377,380,382,384,385,388,390,391,393,394,397,404,406,413,415,417,419,421,435,436,442,443,446,447,448,450,451,452,454,458,460,465,466,469,471,473,474,476,477,483,484,485,488,491,492,496,499,501,503,505,507,508,517,520,521,522,524,525,531,532,533,534,539,540,541,542,543,546,547,549,550,553,556,557,561,565,566,571,573,574,576,577,578,579,583,585,586,587,590,593,594,595,596,597,600,601,602,604,605,608,609,614,619,622,627,629,634,635,637,639,640,641,648,653,654,655,657,658,659,661,665,666,667,669,675,678,679,684 +0412_00117 10,11,12,15,19,20,31,34,179,180,186,187,256,258,284,285,286,287,293,315,333,334,342,345,347,352,353,356,357,367,371,372,375,382,383,385,408,412,417,420,430,431,435,442,447,467,471,491,499,517,521,525,542,543,549,553,557,565,569,571,574,575,579,583,585,596,600,604,607,609,619,620,635,638,641,642,652,656,661,665,669,677,678,679,680,681,689,690,709,710,711,715,778 +0412_00118 10,11,12,15,19,20,34,179,180,256,284,285,286,287,294,300,333,334,342,345,350,353,354,356,357,366,369,371,372,375,381,382,383,385,391,393,394,406,413,417,421,431,435,442,447,452,453,471,477,491,499,508,517,521,525,529,541,542,543,549,553,557,560,565,566,571,574,575,579,583,585,587,590,595,596,600,604,605,607,609,613,619,620,623,627,635,638,641,642,647,652,656,659,661,665,667,669,678,679,680,681,689,690,699,709,710,711,757,820 +0412_00119 10,11,12,15,19,20,34,179,180,256,284,285,286,287,294,300,333,334,342,345,353,354,356,357,366,369,371,372,375,381,382,383,384,385,391,393,394,406,413,417,421,431,435,442,447,452,453,471,477,491,499,501,508,521,525,529,532,541,542,543,549,553,557,560,565,566,571,574,575,579,583,585,587,590,595,596,600,604,605,607,609,613,619,620,623,627,635,638,641,642,647,652,656,661,665,667,669,678,679,680,681,689,690,698,700,709,710,711,721,735,736,758,784,798,799,821 +0412_00120 10,11,12,15,19,20,31,34,35,144,146,147,284,285,286,287,294,305,315,333,345,346,347,350,352,353,354,366,367,369,375,391,408,412,413,421,426,452,457,490,508,541,646,647 +0412_00121 10,11,12,15,16,17,19,179,181,182,256,257,284,285,286,287,300,333,334,337,341,345,346,352,366,367,375,376,380,390,391,393,394,397,404,406,419,451,454,485,488,505,520,529,541,561,573,597,637,644,655 +0412_00122 10,11,12,15,16,17,19,20,21,34,35,284,285,286,287,294,302,306,345,352,354,366,369,375,381,391,396,413,419,421,443,452,453,508,540,541,647 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10,11,12,15,19,179,180,184,185,186,256,284,285,286,287,300,333,334,337,341,342,345,347,352,353,356,357,367,371,372,375,377,378,382,383,385,391,393,394,406,417,431,435,438,442,447,450,465,471,477,491,496,499,503,517,521,525,542,543,546,547,549,550,553,557,565,566,571,574,575,579,583,585,586,590,593,595,596,600,601,604,605,607,608,609,614,615,619,620,621,627,629,633,634,635,638,641,642,644,652,656,657,658,661,665,666,667,669,678,679,680,681,683,684,689,690,697,699,700,709,710,711,722,736,759,785,799,822 +0412_00128 10,11,12,15,19,20,21,31,34,179,180,256,284,285,287,300,305,315,333,334,340,342,345,347,353,356,357,367,371,372,375,381,382,383,385,406,408,412,417,421,431,435,441,442,444,447,453,471,491,494,499,517,521,525,536,542,543,549,553,554,557,565,571,574,575,576,579,580,582,583,585,595,596,598,600,604,605,607,609,615,619,620,624,626,635,638,640,641,642,643,652,656,661,665,667,669,672,673,678,679,680,681,685,689,690,693,699,705,709,710,711,757,820 +0412_00129 10,11,12,15,19,20,21,179,180,256,284,285,286,287,333,334,339,341,345,346,347,352,353,356,357,366,367,371,372,375,377,378,381,385,391,392,406,417,421,431,435,438,440,441,442,444,447,450,452,453,463,465,471,491,496,517,521,525,536,537,538,541,546,550,553,557,565,567,571,579,583,585,586,593,596,600,601,603,604,606,608,609,614,616,619,629,634,635,641,646,647,657,658,660,661,665,666,669,678,679,680,684,689,698,709,710,711,735,759,798,822 +0412_00130 10,11,12,15,19,20,21,179,180,256,284,285,286,287,333,334,339,341,345,346,347,352,353,356,357,366,367,371,372,375,377,378,381,385,391,392,406,417,421,431,435,438,440,441,442,444,447,450,452,453,463,465,471,491,496,517,521,525,536,537,538,541,546,550,553,557,565,567,571,579,583,585,586,593,596,600,601,603,604,606,608,609,614,616,619,629,634,635,641,646,647,657,658,660,661,665,666,669,678,679,680,684,689,698,709,710,711,735,759,798,822 +0412_00131 10,11,12,13,15,16,179,180,186,187,256,258,284,285,286,333,334,341,345,352,356,357,366,371,372,375,376,377,378,385,391,392,417,419,431,435,438,442,447,448,450,451,454,465,471,488,491,503,517,520,521,525,541,546,547,550,553,557,565,571,579,583,585,593,596,600,601,604,608,609,619,634,635,641,661,665,666,669,678,679,680,684,689,698,709,710,711,717,735,759,780,798,822 +0412_00132 10,11,12,19,20,21,31,34,35,179,180,256,284,285,287,294,315,333,342,345,347,353,354,356,367,369,371,372,375,382,383,384,385,408,412,413,415,417,435,442,447,458,466,471,491,499,501,508,517,521,525,532,533,542,543,549,553,557,565,571,574,575,579,583,585,587,596,600,604,607,609,619,620,635,638,641,642,652,656,661,665,669,678,679,680,681,690,721,784 +0412_00133 10,11,12,15,16,19,20,144,148,179,180,181,182,186,256,257,284,285,286,287,300,333,334,339,341,345,346,352,353,356,357,358,359,366,376,377,380,382,385,388,390,391,392,393,394,397,398,400,401,404,417,419,421,431,432,438,440,442,443,444,450,451,452,454,465,473,483,485,488,489,491,494,496,505,507,520,522,524,525,528,531,536,539,540,541,546,550,554,556,557,561,571,573,580,581,583,586,593,594,596,597,601,602,609,614,622,624,625,629,634,635,637,641,644,646,647,648,651,655,657,658,661,666,669,672,674,675,679,680,684,685,693,709,710,711,864 +0412_00134 10,11,12,15,16,19,179,180,256,284,285,286,287,300,333,334,336,341,345,352,356,357,366,371,372,375,376,377,378,385,391,392,393,394,417,421,431,435,438,442,447,450,452,465,471,491,496,503,517,521,525,541,546,547,550,553,557,561,565,571,579,583,585,586,593,596,600,601,604,608,609,614,619,629,634,635,637,641,644,646,647,655,658,661,665,666,669,675,678,679,680,684,689,697,698,709,710,711,713,717,780 +0412_00135 10,11,12,15,16,17,34,179,181,182,256,257,284,285,286,294,300,333,339,341,345,346,352,366,369,375,376,380,390,391,393,394,397,404,413,419,451,454,474,476,485,488,490,505,520,529,541,561,573,597,637,644,655 +0412_00136 10,11,12,15,16,19,34,35,144,147,179,180,181,182,186,256,257,258,259,260,284,285,286,287,294,333,334,341,345,352,354,356,357,358,359,371,372,375,377,378,384,385,387,388,391,397,404,413,417,419,421,422,431,432,435,438,442,443,447,450,454,465,471,473,474,475,476,480,481,483,486,490,491,496,500,501,503,507,508,509,517,521,524,525,531,534,539,540,546,547,548,550,553,556,557,565,570,571,577,578,579,583,585,586,593,596,600,601,604,608,609,612,614,619,629,634,635,641,657,658,661,665,666,669,678,679,680,684,689,709,710,711,717,738,771,780,801,834 +0412_00137 10,11,12,15,19,20,21,31,34,179,180,256,284,285,286,287,302,315,333,341,342,345,347,352,353,356,367,371,372,375,377,378,382,383,385,396,402,408,412,417,424,435,438,442,447,450,455,456,465,471,491,499,503,515,517,521,525,542,543,546,547,549,550,553,557,559,565,571,574,575,579,583,585,593,596,600,601,604,607,608,609,619,620,634,635,638,641,642,652,656,661,665,666,669,678,679,680,681,683,684,690,722,785 +0412_00138 10,11,12,15,16,19,20,21,179,180,256,284,285,286,287,302,333,334,336,340,341,342,345,347,352,353,356,357,367,371,372,375,377,378,381,382,383,385,396,402,406,417,421,424,431,435,438,442,447,450,453,455,456,465,471,477,491,499,503,515,521,525,542,544,546,547,549,550,553,557,559,564,565,566,567,571,574,575,579,583,585,590,593,594,595,596,600,601,602,604,605,607,608,609,611,616,619,620,623,627,634,635,638,641,642,650,652,656,661,662,665,666,667,669,678,679,680,681,683,684,689,690,697,698,699,709,710,711,713,722,738,750,757,764,785,801,813,820,827 +0412_00139 10,11,12,15,16,19,20,21,179,180,256,284,285,286,300,302,333,334,335,339,341,345,346,352,356,357,366,371,372,375,377,378,385,391,393,394,396,402,417,424,431,435,438,442,447,450,455,456,465,471,491,496,503,515,521,525,529,541,546,547,548,550,553,557,559,565,570,571,579,583,585,586,593,594,596,600,601,602,604,608,609,612,614,619,629,634,635,641,644,649,657,658,661,665,666,669,678,679,680,684,689,697,698,709,710,711,712,713,717,738,750,771,780,801,813,834 +0412_00140 10,11,12,13,15,16,19,20,21,179,180,186,187,256,258,284,285,286,287,300,333,341,342,345,347,352,353,356,367,371,372,375,377,378,381,382,383,385,391,393,394,406,417,421,435,438,442,447,450,452,453,465,471,477,491,496,499,503,517,521,525,542,543,546,547,549,550,553,557,560,565,566,571,574,575,579,583,585,586,590,593,595,596,600,601,604,605,607,608,609,613,614,619,620,623,627,629,634,635,638,639,641,642,644,646,652,653,656,658,661,665,666,667,669,678,679,680,681,684,690,692,703,704,743,806 +0412_00141 10,11,12,13,15,16,19,20,21,179,180,186,187,256,258,284,285,286,287,300,333,334,341,342,345,352,353,356,357,367,371,372,375,377,378,381,382,383,385,391,393,394,406,417,421,431,435,438,442,447,450,452,453,465,471,477,491,496,499,503,517,521,525,542,543,546,547,549,550,553,557,560,565,566,571,574,575,579,583,585,586,590,593,595,596,600,601,604,605,607,608,609,613,614,619,620,623,627,629,634,635,638,639,641,642,644,646,652,653,656,658,661,665,666,667,669,678,679,680,681,684,689,690,692,703,704,709,710,711,738,743,801,806 +0412_00142 10,11,15,16,19,20,21,31,34,35,144,146,147,256,257,284,286,287,294,301,315,366,367,369,375,391,397,406,408,412,413,419,421,422,423,452,454,468,476,490,497,509,519,522,541,647 +0412_00143 10,11,12,13,15,179,180,181,182,186,256,284,285,286,333,334,335,336,345,346,352,356,357,366,371,372,375,385,391,392,417,431,435,442,447,471,491,517,521,525,541,553,557,565,571,579,583,585,593,596,600,604,609,614,619,635,641,657,661,665,669,678,679,680,684,689,697,698,709,710,711,712,713,714,777 +0412_00144 10,11,12,13,15,16,17,19,20,21,34,179,180,181,182,186,256,257,258,284,285,286,287,294,300,306,333,334,345,350,352,353,354,356,357,359,367,369,371,372,375,376,377,380,381,382,385,388,390,391,393,394,397,404,406,415,417,419,421,431,435,441,442,443,444,447,450,451,452,453,454,458,460,465,466,471,473,477,483,485,488,491,494,496,499,503,505,507,517,520,521,524,525,531,536,539,540,542,543,546,547,549,550,553,554,556,557,561,565,566,571,573,574,575,576,579,580,583,585,586,590,594,595,596,597,598,600,602,604,605,609,614,619,620,622,624,627,629,635,637,638,639,640,641,642,648,653,654,655,656,658,661,665,667,669,672,673,675,678,679,680,681,685,689,690,693,697,699,705,709,710,711,713,756,819 +0412_00145 10,11,12,13,19,20,21,22,116,119,144,145,179,182,183,186,284,285,287,309,333,334,335,336,338,340,342,345,347,353,367,375,381,406,407,417,421,431,435,441,442,444,447,453,491,525,536,557,568,572,574,580,583,595,600,615,618,620,638,640,641,661,663,664,667,679,680,681,682,689,690,691,697,698,699,700,701,702,709,710,711,712,713,841,846,861,862,867 +0412_00146 10,11,12,15,19,20,21,179,180,256,284,285,286,287,300,333,340,341,342,345,347,352,353,356,367,371,372,375,377,378,381,382,383,385,391,393,394,406,417,421,435,438,442,447,450,452,453,465,471,477,491,496,499,503,517,521,525,542,543,545,546,547,549,550,553,557,560,565,566,568,571,574,575,579,583,585,586,590,593,595,596,600,601,604,605,607,608,609,613,614,615,619,620,621,627,629,631,633,634,635,638,639,641,642,644,646,652,653,656,658,661,663,665,666,667,669,678,679,680,681,683,684,690,692,703,704,722,743,762,785,806,825 +0412_00147 10,11,12,13,15,19,179,180,181,182,186,256,284,285,286,287,333,334,335,336,340,342,345,346,347,352,353,356,357,366,367,371,372,375,385,391,392,406,417,431,435,442,447,471,491,517,521,525,541,553,557,565,567,571,579,583,585,593,596,600,604,609,614,615,616,619,635,641,657,660,661,665,669,678,679,680,684,689,697,698,709,710,711,712,713,714,777 +0412_00148 10,11,12,15,16,19,20,31,34,35,179,180,181,182,186,256,257,258,284,285,286,287,294,301,315,333,334,341,345,352,353,356,357,358,359,366,367,369,371,372,375,377,378,382,385,386,387,388,391,397,408,412,417,419,421,423,431,432,435,438,440,442,443,444,447,450,452,454,465,471,478,491,494,496,497,503,516,517,519,521,522,524,525,531,536,539,540,541,546,547,550,553,554,556,557,565,571,577,579,580,581,583,585,586,593,594,596,598,600,601,602,604,608,609,614,619,622,624,625,629,634,635,641,647,658,661,665,666,669,672,673,674,678,679,680,684,685,689,693,705,709,710,711,759,822 +0412_00149 10,11,12,13,15,19,20,21,179,180,186,187,256,258,284,285,286,287,300,333,342,345,346,347,352,353,356,366,367,371,372,375,381,382,383,385,391,393,394,406,417,421,435,442,447,452,453,471,477,491,499,517,521,525,529,541,542,543,549,553,557,560,565,566,567,571,574,575,579,583,585,590,595,596,600,604,605,607,609,613,615,616,619,620,621,627,633,635,638,641,642,644,646,647,652,656,660,661,665,667,669,678,679,680,681,682,690,720,783 +0412_00150 10,11,12,13,15,19,20,21,144,147,179,180,256,257,258,284,285,286,287,333,334,339,341,342,345,346,347,352,353,356,357,366,367,371,372,375,377,378,381,382,385,391,392,406,410,417,421,431,433,435,437,438,440,441,442,444,447,449,450,452,453,463,465,471,477,491,494,496,499,517,521,525,536,537,538,541,542,543,546,549,550,553,554,557,565,566,567,571,574,575,579,580,583,585,586,590,593,595,596,598,600,601,603,604,605,606,607,608,609,614,615,616,619,620,621,624,627,629,633,634,635,638,641,642,646,647,652,656,657,658,660,661,665,666,667,669,672,673,678,679,680,681,684,685,689,692,694,695,696,698,703,709,710,711,735,759,798,822 +0412_00151 10,11,12,15,19,20,21,31,34,35,144,149,150,179,180,256,284,285,286,287,294,315,333,334,345,352,353,356,357,366,367,369,371,372,375,385,391,392,408,412,417,421,431,435,440,442,444,447,452,465,471,491,494,517,521,525,536,541,550,553,554,557,565,571,579,580,583,585,593,596,598,600,604,608,609,614,619,624,629,634,635,641,646,647,651,657,661,665,669,672,673,678,679,680,684,685,686,688,689,693,697,705,709,710,711,713,756,819 +0412_00152 10,11,12,19,20,21,34,144,150,179,180,256,284,285,287,294,333,334,335,342,345,347,348,353,356,357,367,368,369,371,372,375,381,382,383,385,406,415,417,431,435,442,447,458,459,460,471,477,491,499,517,521,525,542,543,549,553,557,564,565,566,571,574,575,579,583,585,590,595,596,600,604,605,607,609,611,615,619,620,621,627,633,635,638,641,642,652,656,661,662,665,667,669,678,679,680,681,682,689,690,691,697,698,699,700,701,702,709,710,711,712,713,720,736,757,783,799,820 +0412_00153 10,11,12,15,19,20,179,180,256,284,285,286,287,300,333,334,336,342,345,353,356,357,366,371,372,375,381,382,383,385,391,393,394,406,417,421,431,435,442,447,452,453,471,477,491,499,521,525,529,541,542,543,549,553,557,560,565,566,571,574,575,579,583,585,590,595,596,600,604,605,607,609,613,619,620,623,627,635,638,641,642,647,652,656,661,665,667,669,678,679,680,681,689,690,697,698,699,700,709,710,711,713,735,736,798,799 +0412_00154 10,11,12,13,15,19,20,144,147,179,180,284,285,286,287,333,334,335,336,340,342,345,346,347,352,353,366,367,375,381,391,392,406,541,564,567,568,583,611,614,615,616,638,639,657,660,662,663,680,681,689,690,697,698,700,709,710,711,712,713,778 +0412_00155 10,11,12,15,16,179,180,181,182,186,256,257,258,284,285,286,300,333,341,345,352,356,358,359,371,372,375,376,377,378,380,385,388,390,391,393,394,397,404,417,419,432,435,438,442,443,447,450,451,454,465,471,473,483,485,488,491,496,503,505,507,517,520,521,524,525,531,539,540,546,547,550,553,556,557,561,565,571,573,579,583,585,586,593,594,596,597,600,601,602,604,608,609,614,619,622,629,634,635,637,641,644,655,658,661,665,666,669,675,678,679,680,684 +0412_00156 10,11,12,19,20,21,31,34,35,284,285,287,294,315,333,345,347,350,353,354,367,369,375,381,406,408,412,421,441,444,453,536,580,615,638,682,687,688 +0412_00157 10,11,12,15,16,17,34,179,181,182,256,257,284,285,286,294,300,333,339,341,345,346,352,366,369,375,376,380,390,391,393,394,397,404,413,419,451,454,474,476,485,488,490,505,520,529,541,561,573,597,637,644,655 +0412_00158 10,11,12,15,16,17,34,179,181,182,256,257,284,285,286,294,300,333,334,337,341,345,346,352,366,369,375,376,380,390,391,393,394,397,404,413,419,451,454,474,476,485,488,490,505,520,529,541,561,573,597,637,644,655 +0412_00159 10,11,12,19,20,21,116,119,144,145,179,182,183,186,284,285,287,309,333,334,335,338,340,342,345,347,353,367,375,406,407,417,421,431,433,435,442,444,447,463,491,525,536,538,554,557,568,572,574,580,583,595,600,615,618,620,638,640,641,642,661,663,664,667,672,673,679,680,681,682,685,687,689,690,691,693,694,697,698,699,700,701,702,705,706,709,710,711,712,713,841,846,861,862,867 +0412_00160 10,11,12,15,19,20,21,31,34,179,180,186,187,256,258,284,285,286,287,293,302,315,333,341,342,345,347,352,353,356,367,371,372,375,377,378,382,383,385,396,402,408,412,417,424,435,438,442,447,450,455,456,465,471,491,499,503,515,517,521,525,542,543,546,547,549,550,553,557,559,565,571,574,575,579,583,585,593,596,600,601,604,607,608,609,619,620,634,635,638,641,642,652,656,661,665,666,669,678,679,680,681,683,684,690,722,785 +0412_00161 10,11,12,15,16,19,20,21,31,34,179,180,181,182,186,256,257,258,284,285,286,287,301,315,333,341,345,347,352,353,356,359,367,371,372,375,377,378,382,385,388,391,397,408,412,417,419,421,423,435,438,440,442,443,444,447,450,452,454,465,468,471,478,483,491,494,496,499,503,516,517,519,521,524,525,531,536,539,540,542,543,546,547,549,550,553,554,556,557,565,571,574,575,577,578,579,580,583,585,586,593,596,598,600,601,604,607,608,609,614,617,619,620,624,629,634,635,638,641,642,645,646,652,656,657,658,661,665,666,669,672,673,678,679,680,683,684,686,687 +0412_00162 10,11,12,13,15,16,19,20,179,180,256,284,285,286,287,300,333,334,336,339,340,341,342,345,346,347,352,353,356,357,366,367,371,372,375,381,385,391,393,394,406,417,421,431,435,440,442,444,447,452,453,465,471,491,517,521,525,529,536,537,541,550,553,557,560,565,570,571,579,580,583,585,593,596,600,603,604,608,609,612,613,614,619,629,634,635,641,644,646,647,657,661,665,669,678,679,680,684,689,697,698,709,710,711,714,777 +0412_00163 10,11,12,15,16,19,20,31,34,144,146,147,179,180,256,257,258,284,285,286,287,301,315,333,341,345,347,352,353,356,366,367,371,372,374,375,376,377,378,380,385,390,391,397,404,408,412,417,419,423,435,438,442,447,448,450,451,454,465,468,471,478,483,485,487,488,491,492,496,497,503,505,516,517,518,520,521,522,525,541,546,547,550,553,557,561,565,571,573,579,583,585,586,593,596,597,600,601,604,608,609,614,619,629,634,635,637,641,655,658,661,665,666,669,675,678,679,680,684 +0412_00164 10,11,12,15,19,20,21,31,34,35,284,285,286,287,294,315,345,347,350,352,353,354,366,367,369,375,381,391,392,406,408,412,421,440,444,452,453,541,613,646,647,651 +0412_00165 10,11,12,15,16,17,19,20,34,179,181,182,256,257,284,285,286,287,300,306,333,334,341,345,346,352,353,356,357,358,359,366,375,376,377,380,382,385,388,390,391,393,394,397,404,417,419,431,432,438,442,443,450,451,454,459,460,465,473,483,485,488,491,496,499,505,507,520,524,525,529,531,539,540,541,542,546,549,550,556,557,561,571,573,574,575,583,586,593,594,596,597,601,602,607,609,614,620,622,629,634,635,637,638,639,641,644,652,653,655,658,661,666,669,675,679,680,681,684,689,690,709,710,711 +0412_00166 10,11,12,13,19,20,21,179,180,256,284,285,287,309,333,334,340,342,345,347,353,356,357,367,371,372,375,381,382,383,385,406,407,417,421,431,433,435,441,442,444,447,453,471,491,494,499,517,521,525,536,542,543,549,553,554,557,565,571,574,575,576,579,580,582,583,585,591,595,596,598,600,604,605,607,609,615,618,619,620,624,626,635,638,640,641,642,643,652,654,656,661,665,667,668,669,672,678,679,680,681,685,689,690,691,693,694,697,699,700,701,702,705,706,709,710,711,713,715,736,741,756,757,778,799,804,819,820 +0412_00167 10,11,12,15,16,19,20,31,34,35,179,180,181,182,186,256,257,258,284,285,286,287,294,301,315,333,334,341,345,347,352,353,356,357,358,359,366,367,369,371,372,375,377,378,382,385,386,387,388,391,397,408,412,417,419,421,423,431,432,435,438,440,442,443,444,447,450,452,454,465,471,478,491,494,496,497,503,516,517,519,521,522,524,525,531,536,539,540,541,546,547,550,553,554,556,557,565,571,577,579,580,581,583,585,586,593,594,596,598,600,601,602,604,608,609,614,619,622,624,625,629,634,635,641,647,658,661,665,666,669,672,673,674,678,679,680,684,685,689,693,705,709,710,711,759,822 +0412_00168 10,11,12,19,20,31,34,35,284,285,287,294,315,333,345,347,350,353,354,367,369,375,408,412,426,457 +0412_00169 10,11,12,15,19,20,21,31,34,179,180,256,284,285,286,287,302,315,333,341,342,345,352,353,356,367,371,372,375,377,378,382,383,385,396,402,408,412,417,424,435,438,442,447,450,455,456,465,471,491,499,503,515,517,521,525,542,543,546,547,549,550,553,557,559,565,571,574,575,579,583,585,593,596,600,601,604,607,608,609,619,620,634,635,638,641,642,652,656,661,665,666,669,678,679,680,681,683,684,690,722,785 +0412_00170 10,11,12,15,19,179,180,256,284,285,286,287,333,334,335,339,341,345,346,352,353,356,357,366,371,372,375,385,391,392,417,421,431,435,440,442,444,447,452,465,471,491,517,521,525,536,541,550,553,557,565,571,579,583,585,593,596,600,604,608,609,614,619,629,634,635,641,646,647,657,661,665,669,678,679,680,684,689,709,710,711 +0412_00171 10,11,12,15,19,20,31,34,179,180,256,284,285,286,287,294,300,305,315,333,334,339,341,342,345,346,347,352,353,354,356,357,366,367,369,371,372,375,382,383,384,385,394,408,412,413,417,426,431,435,442,447,457,471,491,499,501,508,517,521,525,529,532,533,542,543,549,553,557,565,571,574,575,579,583,585,587,596,600,604,607,609,619,620,635,638,641,642,644,652,656,661,665,669,678,679,680,681,689,690,700,709,710,711,721,736,758,784,799,821 +0412_00172 10,11,12,13,15,16,19,20,179,180,186,187,256,258,284,285,286,287,300,301,333,334,337,341,345,352,353,356,357,371,372,375,385,391,394,395,399,417,421,431,435,440,442,444,447,452,465,471,491,494,516,517,519,521,523,525,536,550,553,554,557,565,571,579,580,583,585,593,596,598,600,604,608,609,614,619,624,629,634,635,641,646,657,661,665,669,672,673,678,679,680,684,685,689,693,697,698,705,709,710,711,714,735,777,798 +0412_00173 10,11,12,15,16,179,180,181,182,186,256,257,258,284,285,286,300,333,341,345,352,356,358,359,371,372,375,376,377,378,380,385,388,390,391,393,394,397,404,417,418,419,428,432,435,438,442,443,447,450,451,454,461,465,471,473,483,485,488,491,496,503,505,507,517,520,521,524,525,531,539,540,546,547,550,553,556,557,561,565,571,573,579,583,585,586,593,594,596,597,600,601,602,604,608,609,614,619,622,629,634,635,637,641,644,655,658,661,665,666,669,675,678,679,680,684 diff --git a/processed_data/0412/0412_gradient.tsv b/processed_data/0412/0412_gradient.tsv new file mode 100644 index 000000000..94054e3d3 --- /dev/null +++ b/processed_data/0412/0412_gradient.tsv @@ -0,0 +1,5 @@ +t [min] flow rate [ml/min] A [%] B [%] +0 0.3 95 5 +1 0.3 95 5 +8 0.3 0 100 +12 0.3 0 100 diff --git a/processed_data/0412/0412_info.tsv b/processed_data/0412/0412_info.tsv new file mode 100644 index 000000000..c4e0bbe2e --- /dev/null +++ b/processed_data/0412/0412_info.tsv @@ -0,0 +1,2 @@ +id url source comment authors name missing information mail +0412 10.1016/j.foodchem.2015.11.070 Submitted by Fangyuan Sun Gerardo Martínez-Domínguez, Roberto Romero-González, Antonia Garrido Frenich ROASMI_61 diff --git a/processed_data/0412/0412_metadata.tsv b/processed_data/0412/0412_metadata.tsv new file mode 100644 index 000000000..a5419e284 --- /dev/null +++ b/processed_data/0412/0412_metadata.tsv @@ -0,0 +1,2 @@ +id column.name column.usp.code column.length column.id column.particle.size column.temperature column.flowrate column.t0 eluent.A.h2o eluent.A.meoh eluent.A.acn eluent.A.iproh eluent.A.acetone eluent.A.hex eluent.A.chcl3 eluent.A.ch2cl2 eluent.A.hept eluent.A.formic eluent.A.formic.unit eluent.A.acetic eluent.A.acetic.unit eluent.A.trifluoroacetic eluent.A.trifluoroacetic.unit eluent.A.phosphor eluent.A.phosphor.unit eluent.A.nh4ac eluent.A.nh4ac.unit eluent.A.nh4form eluent.A.nh4form.unit eluent.A.nh4carb eluent.A.nh4carb.unit eluent.A.nh4bicarb eluent.A.nh4bicarb.unit eluent.A.nh4f eluent.A.nh4f.unit eluent.A.nh4oh eluent.A.nh4oh.unit eluent.A.trieth eluent.A.trieth.unit eluent.A.triprop eluent.A.triprop.unit eluent.A.tribut eluent.A.tribut.unit eluent.A.nndimethylhex eluent.A.nndimethylhex.unit eluent.A.medronic eluent.A.medronic.unit eluent.A.pH eluent.B.h2o eluent.B.meoh eluent.B.acn eluent.B.iproh eluent.B.acetone eluent.B.hex eluent.B.chcl3 eluent.B.ch2cl2 eluent.B.hept eluent.B.formic eluent.B.formic.unit eluent.B.acetic eluent.B.acetic.unit eluent.B.trifluoroacetic eluent.B.trifluoroacetic.unit eluent.B.phosphor eluent.B.phosphor.unit eluent.B.nh4ac eluent.B.nh4ac.unit eluent.B.nh4form eluent.B.nh4form.unit eluent.B.nh4carb eluent.B.nh4carb.unit eluent.B.nh4bicarb eluent.B.nh4bicarb.unit eluent.B.nh4f eluent.B.nh4f.unit eluent.B.nh4oh eluent.B.nh4oh.unit eluent.B.trieth eluent.B.trieth.unit eluent.B.triprop eluent.B.triprop.unit eluent.B.tribut eluent.B.tribut.unit eluent.B.nndimethylhex eluent.B.nndimethylhex.unit eluent.B.medronic eluent.B.medronic.unit eluent.B.pH eluent.C.h2o eluent.C.meoh eluent.C.acn eluent.C.iproh eluent.C.acetone eluent.C.hex eluent.C.chcl3 eluent.C.ch2cl2 eluent.C.hept eluent.C.formic eluent.C.formic.unit eluent.C.acetic eluent.C.acetic.unit eluent.C.trifluoroacetic eluent.C.trifluoroacetic.unit eluent.C.phosphor eluent.C.phosphor.unit eluent.C.nh4ac eluent.C.nh4ac.unit eluent.C.nh4form eluent.C.nh4form.unit eluent.C.nh4carb eluent.C.nh4carb.unit eluent.C.nh4bicarb eluent.C.nh4bicarb.unit eluent.C.nh4f eluent.C.nh4f.unit eluent.C.nh4oh eluent.C.nh4oh.unit eluent.C.trieth eluent.C.trieth.unit eluent.C.triprop eluent.C.triprop.unit eluent.C.tribut eluent.C.tribut.unit eluent.C.nndimethylhex eluent.C.nndimethylhex.unit eluent.C.medronic eluent.C.medronic.unit eluent.C.pH eluent.D.h2o eluent.D.meoh eluent.D.acn eluent.D.iproh eluent.D.acetone eluent.D.hex eluent.D.chcl3 eluent.D.ch2cl2 eluent.D.hept eluent.D.formic eluent.D.formic.unit eluent.D.acetic eluent.D.acetic.unit eluent.D.trifluoroacetic eluent.D.trifluoroacetic.unit eluent.D.phosphor eluent.D.phosphor.unit eluent.D.nh4ac eluent.D.nh4ac.unit eluent.D.nh4form eluent.D.nh4form.unit eluent.D.nh4carb eluent.D.nh4carb.unit eluent.D.nh4bicarb eluent.D.nh4bicarb.unit eluent.D.nh4f eluent.D.nh4f.unit eluent.D.nh4oh eluent.D.nh4oh.unit eluent.D.trieth eluent.D.trieth.unit eluent.D.triprop eluent.D.triprop.unit eluent.D.tribut eluent.D.tribut.unit eluent.D.nndimethylhex eluent.D.nndimethylhex.unit eluent.D.medronic eluent.D.medronic.unit eluent.D.pH gradient.start.A gradient.start.B gradient.start.C gradient.start.D gradient.end.A gradient.end.B gradient.end.C gradient.end.D +0412 Thermo Scientific Hypersil GOLD aQ L1 100 2.1 1.9 30 0.3 0.735 100 0 0 0 0 0 0 0 0 0.01 % 0 0 0 0 4 mM 0 0 0 0 0 0 0 0 0 0 100 0 0 0 0 0 0 0 0.01 % 0 0 0 0 4 mM 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 95 5 0 0 0 100 0 0 diff --git a/processed_data/0412/0412_report_canonical.pdf b/processed_data/0412/0412_report_canonical.pdf new file mode 100644 index 000000000..af2e06bfb Binary files /dev/null and b/processed_data/0412/0412_report_canonical.pdf differ diff --git a/processed_data/0412/0412_report_isomeric.pdf b/processed_data/0412/0412_report_isomeric.pdf new file mode 100644 index 000000000..8491d3976 Binary files /dev/null and b/processed_data/0412/0412_report_isomeric.pdf differ diff --git a/processed_data/0412/0412_rtdata_canonical_success.tsv b/processed_data/0412/0412_rtdata_canonical_success.tsv new file mode 100644 index 000000000..4611c07a5 --- /dev/null +++ b/processed_data/0412/0412_rtdata_canonical_success.tsv @@ -0,0 +1,174 @@ +id name formula rt smiles.std inchi.std inchikey.std classyfire.kingdom classyfire.superclass classyfire.class classyfire.subclass classyfire.level5 classyfire.level6 comment +0412_00001 C4H10NO3PS 1.585 CC(=O)NP(=O)(OC)SC InChI=1S/C4H10NO3PS/c1-4(6)5-9(7,8-2)10-3/h1-3H3,(H,5,6,7) YASYVMFAVPKPKE-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organophosphorus compounds (CHEMONTID:0000400) Organothiophosphorus compounds (CHEMONTID:0001438) NA (NA) NA (NA) NA (NA) +0412_00002 C6H12N2O3 1.58 CN(C)NC(=O)CCC(=O)O InChI=1S/C6H12N2O3/c1-8(2)7-5(9)3-4-6(10)11/h3-4H2,1-2H3,(H,7,9)(H,10,11) NOQGZXFMHARMLW-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Fatty Acyls (CHEMONTID:0003909) Fatty acids and conjugates (CHEMONTID:0000262) Straight chain fatty acids (CHEMONTID:0000333) NA (NA) +0412_00003 C2H8NO2PS 1.58 COP(=O)(N)SC InChI=1S/C2H8NO2PS/c1-5-6(3,4)7-2/h1-2H3,(H2,3,4) NNKVPIKMPCQWCG-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organophosphorus compounds (CHEMONTID:0000400) Organothiophosphorus compounds (CHEMONTID:0001438) Phosphoramidothioic-acid-O,S-diesters (CHEMONTID:0004665) NA (NA) NA (NA) +0412_00004 C10H11N5O 1.58 CC1=NNC(=O)N(C1)N=CC2=CN=CC=C2 InChI=1S/C10H11N5O/c1-8-7-15(10(16)14-13-8)12-6-9-3-2-4-11-5-9/h2-6H,7H2,1H3,(H,14,16) QHMTXANCGGJZRX-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Triazines (CHEMONTID:0000098) 1,2,4-triazines (CHEMONTID:0004107) NA (NA) NA (NA) +0412_00005 C5H12NO4PS 1.795 CNC(=O)CSP(=O)(OC)OC InChI=1S/C5H12NO4PS/c1-6-5(7)4-12-11(8,9-2)10-3/h4H2,1-3H3,(H,6,7) PZXOQEXFMJCDPG-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Carboxylic acid derivatives (CHEMONTID:0001093) Carboxylic acid amides (CHEMONTID:0000475) Secondary carboxylic acid amides (CHEMONTID:0001663) +0412_00006 C12H17O4PS2 10.06 CCOC(=O)C(C1=CC=CC=C1)SP(=S)(OC)OC InChI=1S/C12H17O4PS2/c1-4-16-12(13)11(10-8-6-5-7-9-10)19-17(18,14-2)15-3/h5-9,11H,4H2,1-3H3 XAMUDJHXFNRLCY-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) NA (NA) NA (NA) NA (NA) +0412_00007 C8H20O5P2S2 10.07 CCOP(=S)(OCC)OP(=S)(OCC)OCC InChI=1S/C8H20O5P2S2/c1-5-9-14(16,10-6-2)13-15(17,11-7-3)12-8-4/h5-8H2,1-4H3 XIUROWKZWPIAIB-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Organic thiophosphoric acids and derivatives (CHEMONTID:0001303) Thiophosphoric acid esters (CHEMONTID:0001572) NA (NA) NA (NA) +0412_00008 C18H19NO4 10.1 CC1=CC=CC=C1OCC2=CC=CC=C2C(=NOC)C(=O)OC InChI=1S/C18H19NO4/c1-13-8-4-7-11-16(13)23-12-14-9-5-6-10-15(14)17(19-22-3)18(20)21-2/h4-11H,12H2,1-3H3 ZOTBXTZVPHCKPN-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Phenol ethers (CHEMONTID:0002341) NA (NA) NA (NA) NA (NA) +0412_00009 C9H19NOS 10.145 CCCN(CCC)C(=O)SCC InChI=1S/C9H19NOS/c1-4-7-10(8-5-2)9(11)12-6-3/h4-8H2,1-3H3 GUVLYNGULCJVDO-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organosulfur compounds (CHEMONTID:0000004) Thiocarbonyl compounds (CHEMONTID:0001198) Thiocarbamic acid derivatives (CHEMONTID:0001368) NA (NA) NA (NA) +0412_00010 C22H18N2O4 10.185 CC1(C(=O)N(C(=O)O1)NC2=CC=CC=C2)C3=CC=C(C=C3)OC4=CC=CC=C4 InChI=1S/C22H18N2O4/c1-22(16-12-14-19(15-13-16)27-18-10-6-3-7-11-18)20(25)24(21(26)28-22)23-17-8-4-2-5-9-17/h2-15,23H,1H3 PCCSBWNGDMYFCW-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Diphenylethers (CHEMONTID:0004155) NA (NA) NA (NA) +0412_00011 C22H28O5 10.31 CC1=C(C(=O)CC1OC(=O)C2C(C2(C)C)C=C(C)C(=O)OC)CC=CC=C InChI=1S/C22H28O5/c1-7-8-9-10-15-14(3)18(12-17(15)23)27-21(25)19-16(22(19,4)5)11-13(2)20(24)26-6/h7-9,11,16,18-19H,1,10,12H2,2-6H3 VJFUPGQZSXIULQ-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Fatty Acyls (CHEMONTID:0003909) Fatty acid esters (CHEMONTID:0000324) Pyrethroids (CHEMONTID:0001461) Pyrethrins (CHEMONTID:0001724) +0412_00012 C12H15N2O3PS 10.195 CCOP(=S)(OCC)OC1=NC2=CC=CC=C2N=C1 InChI=1S/C12H15N2O3PS/c1-3-15-18(19,16-4-2)17-12-9-13-10-7-5-6-8-11(10)14-12/h5-9H,3-4H2,1-2H3 JYQUHIFYBATCCY-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Diazanaphthalenes (CHEMONTID:0004788) Benzodiazines (CHEMONTID:0004789) Quinoxalines (CHEMONTID:0000486) NA (NA) +0412_00013 C20H23NO3 10.215 CC1=C(C(=CC=C1)C)N(C(C)C(=O)OC)C(=O)CC2=CC=CC=C2 InChI=1S/C20H23NO3/c1-14-9-8-10-15(2)19(14)21(16(3)20(23)24-4)18(22)13-17-11-6-5-7-12-17/h5-12,16H,13H2,1-4H3 CJPQIRJHIZUAQP-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0412_00014 C10H17N2O4PS 10.22 CCC1=NC(=CC(=N1)OP(=S)(OC)OC)OCC InChI=1S/C10H17N2O4PS/c1-5-8-11-9(15-6-2)7-10(12-8)16-17(18,13-3)14-4/h7H,5-6H2,1-4H3 FGIWFCGDPUIBEZ-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Organic thiophosphoric acids and derivatives (CHEMONTID:0001303) Thiophosphoric acid esters (CHEMONTID:0001572) Aryl thiophosphates (CHEMONTID:0004623) Pyrimidinyl phosphorothioates (CHEMONTID:0004771) +0412_00015 C14H21NO3 10.225 CC1=CC(=C(O1)C)C(=O)N(C2CCCCC2)OC InChI=1S/C14H21NO3/c1-10-9-13(11(2)18-10)14(16)15(17-3)12-7-5-4-6-8-12/h9,12H,4-8H2,1-3H3 QTDRLOKFLJJHTG-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Furans (CHEMONTID:0000076) Furoic acid and derivatives (CHEMONTID:0004758) Furan-3-carboxylic acid and derivatives (CHEMONTID:0004759) NA (NA) +0412_00016 C12H21N2O3PS 10.235 CCOP(=S)(OCC)OC1=NC(=NC(=C1)C)C(C)C InChI=1S/C12H21N2O3PS/c1-6-15-18(19,16-7-2)17-11-8-10(5)13-12(14-11)9(3)4/h8-9H,6-7H2,1-5H3 FHIVAFMUCKRCQO-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Organic thiophosphoric acids and derivatives (CHEMONTID:0001303) Thiophosphoric acid esters (CHEMONTID:0001572) Aryl thiophosphates (CHEMONTID:0004623) Pyrimidinyl phosphorothioates (CHEMONTID:0004771) +0412_00017 C10H15O3PS2 10.25 CC1=C(C=CC(=C1)OP(=S)(OC)OC)SC InChI=1S/C10H15O3PS2/c1-8-7-9(5-6-10(8)16-4)13-14(15,11-2)12-3/h5-7H,1-4H3 PNVJTZOFSHSLTO-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Organic thiophosphoric acids and derivatives (CHEMONTID:0001303) Thiophosphoric acid esters (CHEMONTID:0001572) Aryl thiophosphates (CHEMONTID:0004623) Phenyl thiophosphates (CHEMONTID:0004748) +0412_00018 C14H15N3 10.28 CC1=CC(=NC(=N1)NC2=CC=CC=C2)C3CC3 InChI=1S/C14H15N3/c1-10-9-13(11-7-8-11)17-14(15-10)16-12-5-3-2-4-6-12/h2-6,9,11H,7-8H2,1H3,(H,15,16,17) HAORKNGNJCEJBX-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Aniline and substituted anilines (CHEMONTID:0000284) NA (NA) NA (NA) +0412_00019 C41H65NO10 10.27 CCC1CCCC(C(C(=O)C2=CC3C4CC(CC4C=CC3C2CC(=O)O1)OC5C(C(C(C(O5)C)OC)OC)OC)C)OC6CCC(C(O6)C)N(C)C InChI=1S/C41H65NO10/c1-10-26-12-11-13-34(52-36-17-16-33(42(5)6)23(3)48-36)22(2)37(44)32-20-30-28(31(32)21-35(43)50-26)15-14-25-18-27(19-29(25)30)51-41-40(47-9)39(46-8)38(45-7)24(4)49-41/h14-15,20,22-31,33-34,36,38-41H,10-13,16-19,21H2,1-9H3 SRJQTHAZUNRMPR-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbohydrates and carbohydrate conjugates (CHEMONTID:0000011) Aminosaccharides (CHEMONTID:0003305) Aminoglycosides (CHEMONTID:0000282) +0412_00020 C17H27NO3S 10.47 CCCC(=NOCC)C1=C(CC(CC1=O)C2CCCSC2)O InChI=1S/C17H27NO3S/c1-3-6-14(18-21-4-2)17-15(19)9-13(10-16(17)20)12-7-5-8-22-11-12/h12-13,19H,3-11H2,1-2H3 GGWHBJGBERXSLL-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbonyl compounds (CHEMONTID:0001831) Ketones (CHEMONTID:0000118) Cyclic ketones (CHEMONTID:0003487) +0412_00021 C20H23N3O2 10.32 CC(C)(C)C(C(N1C=NC=N1)OC2=CC=C(C=C2)C3=CC=CC=C3)O InChI=1S/C20H23N3O2/c1-20(2,3)18(24)19(23-14-21-13-22-23)25-17-11-9-16(10-12-17)15-7-5-4-6-8-15/h4-14,18-19,24H,1-3H3 VGPIBGGRCVEHQZ-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Biphenyls and derivatives (CHEMONTID:0000041) NA (NA) NA (NA) +0412_00022 C11H20N3O3PS 10.32 CCN(CC)C1=NC(=CC(=N1)OP(=S)(OC)OC)C InChI=1S/C11H20N3O3PS/c1-6-14(7-2)11-12-9(3)8-10(13-11)17-18(19,15-4)16-5/h8H,6-7H2,1-5H3 QHOQHJPRIBSPCY-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Organic thiophosphoric acids and derivatives (CHEMONTID:0001303) Thiophosphoric acid esters (CHEMONTID:0001572) Aryl thiophosphates (CHEMONTID:0004623) Pyrimidinyl phosphorothioates (CHEMONTID:0004771) +0412_00023 C23H22O6 10.335 CC(=C)C1CC2=C(O1)C=CC3=C2OC4COC5=CC(=C(C=C5C4C3=O)OC)OC InChI=1S/C23H22O6/c1-11(2)16-8-14-15(28-16)6-5-12-22(24)21-13-7-18(25-3)19(26-4)9-17(13)27-10-20(21)29-23(12)14/h5-7,9,16,20-21H,1,8,10H2,2-4H3 JUVIOZPCNVVQFO-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Isoflavonoids (CHEMONTID:0002506) Rotenoids (CHEMONTID:0001607) Rotenones (CHEMONTID:0003528) NA (NA) +0412_00024 C14H20N3O5PS 10.39 CCOC(=O)C1=CN2C(=CC(=N2)OP(=S)(OCC)OCC)N=C1C InChI=1S/C14H20N3O5PS/c1-5-19-14(18)11-9-17-12(15-10(11)4)8-13(16-17)22-23(24,20-6-2)21-7-3/h8-9H,5-7H2,1-4H3 JOOMJVFZQRQWKR-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Organic thiophosphoric acids and derivatives (CHEMONTID:0001303) Thiophosphoric acid esters (CHEMONTID:0001572) Aryl thiophosphates (CHEMONTID:0004623) NA (NA) +0412_00025 C8H19O2PS3 10.43 CCOP(=S)(OCC)SCCSCC InChI=1S/C8H19O2PS3/c1-4-9-11(12,10-5-2)14-8-7-13-6-3/h4-8H2,1-3H3 DOFZAZXDOSGAJZ-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Organic dithiophosphoric acids and derivatives (CHEMONTID:0003385) Dithiophosphate O-esters (CHEMONTID:0004164) NA (NA) NA (NA) +0412_00026 C10H23O2PS2 10.46 CCC(C)SP(=O)(OCC)SC(C)CC InChI=1S/C10H23O2PS2/c1-6-9(4)14-13(11,12-8-3)15-10(5)7-2/h9-10H,6-8H2,1-5H3 KXRPCFINVWWFHQ-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organophosphorus compounds (CHEMONTID:0000400) Organothiophosphorus compounds (CHEMONTID:0001438) NA (NA) NA (NA) NA (NA) +0412_00027 C11H21NOS 10.57 CCN(C1CCCCC1)C(=O)SCC InChI=1S/C11H21NOS/c1-3-12(11(13)14-4-2)10-8-6-5-7-9-10/h10H,3-9H2,1-2H3 DFCAFRGABIXSDS-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organosulfur compounds (CHEMONTID:0000004) Thiocarbonyl compounds (CHEMONTID:0001198) Thiocarbamic acid derivatives (CHEMONTID:0001368) NA (NA) NA (NA) +0412_00028 C14H21NOS 10.635 CCCN(CCC)C(=O)SCC1=CC=CC=C1 InChI=1S/C14H21NOS/c1-3-10-15(11-4-2)14(16)17-12-13-8-6-5-7-9-13/h5-9H,3-4,10-12H2,1-2H3 NQLVQOSNDJXLKG-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) NA (NA) NA (NA) NA (NA) +0412_00029 C18H26N2O5S 10.64 CCCCOC(=O)N(C)SN(C)C(=O)OC1=CC=CC2=C1OC(C2)(C)C InChI=1S/C18H26N2O5S/c1-6-7-11-23-16(21)19(4)26-20(5)17(22)24-14-10-8-9-13-12-18(2,3)25-15(13)14/h8-10H,6-7,11-12H2,1-5H3 HAWJXYBZNNRMNO-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Coumarans (CHEMONTID:0004189) NA (NA) NA (NA) NA (NA) +0412_00030 C19H25NO4 10.68 CC(=CC1C(C1(C)C)C(=O)OCN2C(=O)C3=C(C2=O)CCCC3)C InChI=1S/C19H25NO4/c1-11(2)9-14-15(19(14,3)4)18(23)24-10-20-16(21)12-7-5-6-8-13(12)17(20)22/h9,14-15H,5-8,10H2,1-4H3 CXBMCYHAMVGWJQ-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Isoindoles and derivatives (CHEMONTID:0001819) Isoindolines (CHEMONTID:0002496) Isoindolones (CHEMONTID:0001820) NA (NA) +0412_00031 C16H23N3OS 10.695 CC(C)N1C(=NC(C)(C)C)SCN(C1=O)C2=CC=CC=C2 InChI=1S/C16H23N3OS/c1-12(2)19-14(17-16(3,4)5)21-11-18(15(19)20)13-9-7-6-8-10-13/h6-10,12H,11H2,1-5H3 PRLVTUNWOQKEAI-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Thiadiazinanes (CHEMONTID:0003094) NA (NA) NA (NA) NA (NA) +0412_00032 C13H24N3O3PS 10.725 CCN(CC)C1=NC(=CC(=N1)OP(=S)(OCC)OCC)C InChI=1S/C13H24N3O3PS/c1-6-16(7-2)13-14-11(5)10-12(15-13)19-20(21,17-8-3)18-9-4/h10H,6-9H2,1-5H3 TZBPRYIIJAJUOY-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Organic thiophosphoric acids and derivatives (CHEMONTID:0001303) Thiophosphoric acid esters (CHEMONTID:0001572) Aryl thiophosphates (CHEMONTID:0004623) Pyrimidinyl phosphorothioates (CHEMONTID:0004771) +0412_00033 C17H29NO3S 10.73 CCCC(=NOCC)C1=C(CC(CC1=O)CC(C)SCC)O InChI=1S/C17H29NO3S/c1-5-8-14(18-21-6-2)17-15(19)10-13(11-16(17)20)9-12(4)22-7-3/h12-13,19H,5-11H2,1-4H3 CSPPKDPQLUUTND-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbonyl compounds (CHEMONTID:0001831) Ketones (CHEMONTID:0000118) Cyclic ketones (CHEMONTID:0003487) +0412_00034 C19H26O3 10.76 CC1=C(C(=O)CC1OC(=O)C2C(C2(C)C)C=C(C)C)CC=C InChI=1S/C19H26O3/c1-7-8-13-12(4)16(10-15(13)20)22-18(21)17-14(9-11(2)3)19(17,5)6/h7,9,14,16-17H,1,8,10H2,2-6H3 ZCVAOQKBXKSDMS-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Fatty Acyls (CHEMONTID:0003909) Fatty acid esters (CHEMONTID:0000324) Pyrethroids (CHEMONTID:0001461) NA (NA) +0412_00035 C9H22O4P2S4 10.775 CCOP(=S)(OCC)SCSP(=S)(OCC)OCC InChI=1S/C9H22O4P2S4/c1-5-10-14(16,11-6-2)18-9-19-15(17,12-7-3)13-8-4/h5-9H2,1-4H3 RIZMRRKBZQXFOY-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Organic dithiophosphoric acids and derivatives (CHEMONTID:0003385) Dithiophosphate O-esters (CHEMONTID:0004164) NA (NA) NA (NA) +0412_00036 C19H30O5 10.795 CCCCOCCOCCOCC1=CC2=C(C=C1CCC)OCO2 InChI=1S/C19H30O5/c1-3-5-7-20-8-9-21-10-11-22-14-17-13-19-18(23-15-24-19)12-16(17)6-4-2/h12-13H,3-11,14-15H2,1-2H3 FIPWRIJSWJWJAI-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Benzodioxoles (CHEMONTID:0000296) NA (NA) NA (NA) NA (NA) +0412_00037 C20H32N2O3S 11.1 CCCCN(CCCC)SN(C)C(=O)OC1=CC=CC2=C1OC(C2)(C)C InChI=1S/C20H32N2O3S/c1-6-8-13-22(14-9-7-2)26-21(5)19(23)24-17-12-10-11-16-15-20(3,4)25-18(16)17/h10-12H,6-9,13-15H2,1-5H3 JLQUFIHWVLZVTJ-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Coumarans (CHEMONTID:0004189) NA (NA) NA (NA) NA (NA) +0412_00038 C20H19NO3 10.905 CC(COC1=CC=C(C=C1)OC2=CC=CC=C2)OC3=CC=CC=N3 InChI=1S/C20H19NO3/c1-16(23-20-9-5-6-14-21-20)15-22-17-10-12-19(13-11-17)24-18-7-3-2-4-8-18/h2-14,16H,15H2,1H3 NHDHVHZZCFYRSB-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Diphenylethers (CHEMONTID:0004155) NA (NA) NA (NA) +0412_00039 C23H30O4 10.93 CC1=CC(=C(C(=C1)C)C2=C(C3(CCCC3)OC2=O)OC(=O)CC(C)(C)C)C InChI=1S/C23H30O4/c1-14-11-15(2)18(16(3)12-14)19-20(26-17(24)13-22(4,5)6)23(27-21(19)25)9-7-8-10-23/h11-12H,7-10,13H2,1-6H3 GOLXNESZZPUPJE-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Fatty Acyls (CHEMONTID:0003909) Fatty acid esters (CHEMONTID:0000324) NA (NA) NA (NA) +0412_00040 C19H26O4S 10.95 CC(C)(C)C1=CC=C(C=C1)OC2CCCCC2OS(=O)OCC#C InChI=1S/C19H26O4S/c1-5-14-21-24(20)23-18-9-7-6-8-17(18)22-16-12-10-15(11-13-16)19(2,3)4/h1,10-13,17-18H,6-9,14H2,2-4H3 ZYHMJXZULPZUED-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Phenylpropanes (CHEMONTID:0002811) NA (NA) NA (NA) +0412_00041 C12H19O2PS3 10.985 CCCSP(=S)(OCC)OC1=CC=C(C=C1)SC InChI=1S/C12H19O2PS3/c1-4-10-18-15(16,13-5-2)14-11-6-8-12(17-3)9-7-11/h6-9H,4-5,10H2,1-3H3 JXHJNEJVUNHLKO-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Phenoxy compounds (CHEMONTID:0004742) NA (NA) NA (NA) +0412_00042 C23H32N2OS 11.01 CC(C)C1=CC(=CC(=C1NC(=S)NC(C)(C)C)C(C)C)OC2=CC=CC=C2 InChI=1S/C23H32N2OS/c1-15(2)19-13-18(26-17-11-9-8-10-12-17)14-20(16(3)4)21(19)24-22(27)25-23(5,6)7/h8-16H,1-7H3,(H2,24,25,27) WOWBFOBYOAGEEA-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Diphenylethers (CHEMONTID:0004155) NA (NA) NA (NA) +0412_00043 C22H23NO3 11.01 CC1(C(C1(C)C)C(=O)OC(C#N)C2=CC(=CC=C2)OC3=CC=CC=C3)C InChI=1S/C22H23NO3/c1-21(2)19(22(21,3)4)20(24)26-18(14-23)15-9-8-12-17(13-15)25-16-10-6-5-7-11-16/h5-13,18-19H,1-4H3 XQUXKZZNEFRCAW-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Diphenylethers (CHEMONTID:0004155) NA (NA) NA (NA) +0412_00044 C21H28O3 11.035 CC1=C(C(=O)CC1OC(=O)C2C(C2(C)C)C=C(C)C)CC=CC=C InChI=1S/C21H28O3/c1-7-8-9-10-15-14(4)18(12-17(15)22)24-20(23)19-16(11-13(2)3)21(19,5)6/h7-9,11,16,18-19H,1,10,12H2,2-6H3 ROVGZAWFACYCSP-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Fatty Acyls (CHEMONTID:0003909) Fatty acid esters (CHEMONTID:0000324) Pyrethroids (CHEMONTID:0001461) Pyrethrins (CHEMONTID:0001724) +0412_00045 C13H19N3O4 11.075 CCC(CC)NC1=C(C=C(C(=C1[N+](=O)[O-])C)C)[N+](=O)[O-] InChI=1S/C13H19N3O4/c1-5-10(6-2)14-12-11(15(17)18)7-8(3)9(4)13(12)16(19)20/h7,10,14H,5-6H2,1-4H3 CHIFOSRWCNZCFN-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Aniline and substituted anilines (CHEMONTID:0000284) Dinitroanilines (CHEMONTID:0003968) NA (NA) +0412_00046 C24H27N3O4 11.22 CC1=NN(C(=C1C=NOCC2=CC=C(C=C2)C(=O)OC(C)(C)C)OC3=CC=CC=C3)C InChI=1S/C24H27N3O4/c1-17-21(22(27(5)26-17)30-20-9-7-6-8-10-20)15-25-29-16-18-11-13-19(14-12-18)23(28)31-24(2,3)4/h6-15H,16H2,1-5H3 YYJNOYZRYGDPNH-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Ethers (CHEMONTID:0000254) Diarylethers (CHEMONTID:0002463) NA (NA) +0412_00047 C25H28O3 11.73 CCOC1=CC=C(C=C1)C(C)(C)COCC2=CC(=CC=C2)OC3=CC=CC=C3 InChI=1S/C25H28O3/c1-4-27-22-15-13-21(14-16-22)25(2,3)19-26-18-20-9-8-12-24(17-20)28-23-10-6-5-7-11-23/h5-17H,4,18-19H2,1-3H3 YREQHYQNNWYQCJ-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Diphenylethers (CHEMONTID:0004155) NA (NA) NA (NA) +0412_00048 C20H22N2O 11.805 CC(C)(C)C1=CC=C(C=C1)CCOC2=NC=NC3=CC=CC=C32 InChI=1S/C20H22N2O/c1-20(2,3)16-10-8-15(9-11-16)12-13-23-19-17-6-4-5-7-18(17)21-14-22-19/h4-11,14H,12-13H2,1-3H3 DMYHGDXADUDKCQ-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Diazanaphthalenes (CHEMONTID:0004788) Benzodiazines (CHEMONTID:0004789) Quinazolines (CHEMONTID:0000485) NA (NA) +0412_00049 C49H75NO13 11.925 CCC(C)C1C(C=CC2(O1)CC3CC(O2)CC=C(C(C(C=CC=C4COC5C4(C(C=C(C5O)C)C(=O)O3)O)C)OC6CC(C(C(O6)C)OC7CC(C(C(O7)C)NC)OC)OC)C)C InChI=1S/C49H75NO13/c1-12-26(2)44-29(5)18-19-48(63-44)24-35-21-34(62-48)17-16-28(4)43(27(3)14-13-15-33-25-56-46-42(51)30(6)20-36(47(52)59-35)49(33,46)53)60-40-23-38(55-11)45(32(8)58-40)61-39-22-37(54-10)41(50-9)31(7)57-39/h13-16,18-20,26-27,29,31-32,34-46,50-51,53H,12,17,21-25H2,1-11H3 CXEGAUYXQAKHKJ-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbohydrates and carbohydrate conjugates (CHEMONTID:0000011) Aminosaccharides (CHEMONTID:0003305) Aminoglycosides (CHEMONTID:0000282) +0412_00050 C21H21O4P 11.94 CC1=CC=C(C=C1)OP(=O)(OC2=CC=C(C=C2)C)OC3=CC=C(C=C3)C InChI=1S/C21H21O4P/c1-16-4-10-19(11-5-16)23-26(22,24-20-12-6-17(2)7-13-20)25-21-14-8-18(3)9-15-21/h4-15H,1-3H3 BOSMZFBHAYFUBJ-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Organic phosphoric acids and derivatives (CHEMONTID:0000402) Phosphate esters (CHEMONTID:0000408) Aryl phosphates (CHEMONTID:0004616) Aryl phosphotriesters (CHEMONTID:0004619) +0412_00051 C7H14N2O3S 3.055 CC(C)(C=NOC(=O)NC)S(=O)C InChI=1S/C7H14N2O3S/c1-7(2,13(4)11)5-9-12-6(10)8-3/h5H,1-4H3,(H,8,10) BXPMAGSOWXBZHS-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organosulfur compounds (CHEMONTID:0000004) Sulfoxides (CHEMONTID:0000491) NA (NA) NA (NA) NA (NA) +0412_00052 C7H14N2O3S 3.055 CC(C(=NOC(=O)NC)C)S(=O)C InChI=1S/C7H14N2O3S/c1-5(6(2)13(4)11)9-12-7(10)8-3/h6H,1-4H3,(H,8,10) RCTCYOQIGNPQJH-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic nitrogen compounds (CHEMONTID:0004707) Organonitrogen compounds (CHEMONTID:0000278) Oxime carbamates (CHEMONTID:0004752) NA (NA) NA (NA) +0412_00053 C9H20N2O2 5.165 CCCOC(=O)NCCCN(C)C InChI=1S/C9H20N2O2/c1-4-8-13-9(12)10-6-5-7-11(2)3/h4-8H2,1-3H3,(H,10,12) WZZLDXDUQPOXNW-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Carbamic acids and derivatives (CHEMONTID:0000318) +0412_00054 C4H5NO2 5.67 CC1=CC(=O)NO1 InChI=1S/C4H5NO2/c1-3-2-4(6)5-7-3/h2H,1H3,(H,5,6) KGVPNLBXJKTABS-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Azoles (CHEMONTID:0000436) Isoxazoles (CHEMONTID:0000081) NA (NA) NA (NA) +0412_00055 C7H13N3O3S 5.755 CNC(=O)ON=C(C(=O)N(C)C)SC InChI=1S/C7H13N3O3S/c1-8-7(12)13-9-5(14-4)6(11)10(2)3/h1-4H3,(H,8,12) KZAUOCCYDRDERY-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Carboxylic acid derivatives (CHEMONTID:0001093) Carboxylic acid amides (CHEMONTID:0000475) Tertiary carboxylic acid amides (CHEMONTID:0001664) +0412_00056 C6H15O4PS2 6.04 CCS(=O)CCSP(=O)(OC)OC InChI=1S/C6H15O4PS2/c1-4-13(8)6-5-12-11(7,9-2)10-3/h4-6H2,1-3H3 PMCVMORKVPSKHZ-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organosulfur compounds (CHEMONTID:0000004) Sulfoxides (CHEMONTID:0000491) NA (NA) NA (NA) NA (NA) +0412_00057 C5H10N2O2S 6.055 CC(=NOC(=O)NC)SC InChI=1S/C5H10N2O2S/c1-4(10-3)7-9-5(8)6-2/h1-3H3,(H,6,8) UHXUZOCRWCRNSJ-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Organic carbonic acids and derivatives (CHEMONTID:0000364) NA (NA) NA (NA) NA (NA) +0412_00058 C6H15O5PS2 6.135 CCS(=O)(=O)CCSP(=O)(OC)OC InChI=1S/C6H15O5PS2/c1-4-14(8,9)6-5-13-12(7,10-2)11-3/h4-6H2,1-3H3 PZIRJMYRYORVIT-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organosulfur compounds (CHEMONTID:0000004) Sulfonyls (CHEMONTID:0001157) Sulfones (CHEMONTID:0000505) NA (NA) NA (NA) +0412_00059 C9H18N2O3S 6.31 CC(C)(C)C(=NOC(=O)NC)CS(=O)C InChI=1S/C9H18N2O3S/c1-9(2,3)7(6-15(5)13)11-14-8(12)10-4/h6H2,1-5H3,(H,10,12) NLMRMVVMKCKWFL-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic nitrogen compounds (CHEMONTID:0004707) Organonitrogen compounds (CHEMONTID:0000278) Oxime carbamates (CHEMONTID:0004752) NA (NA) NA (NA) +0412_00060 C9H9N3O2 6.3 COC(=O)NC1=NC2=CC=CC=C2N1 InChI=1S/C9H9N3O2/c1-14-9(13)12-8-10-6-4-2-3-5-7(6)11-8/h2-5H,1H3,(H2,10,11,12,13) TWFZGCMQGLPBSX-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Benzimidazoles (CHEMONTID:0000294) 2-benzimidazolylcarbamic acid esters (CHEMONTID:0004711) NA (NA) NA (NA) +0412_00061 C12H11N 6.3 C1=CC=C(C=C1)NC2=CC=CC=C2 InChI=1S/C12H11N/c1-3-7-11(8-4-1)13-12-9-5-2-6-10-12/h1-10,13H DMBHHRLKUKUOEG-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Aniline and substituted anilines (CHEMONTID:0000284) NA (NA) NA (NA) +0412_00062 C7H14NO5P 6.575 CC(=CC(=O)NC)OP(=O)(OC)OC InChI=1S/C7H14NO5P/c1-6(5-7(9)8-2)13-14(10,11-3)12-4/h5H,1-4H3,(H,8,9) KRTSDMXIXPKRQR-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Organic phosphoric acids and derivatives (CHEMONTID:0000402) Phosphate esters (CHEMONTID:0000408) Alkyl phosphates (CHEMONTID:0003457) Dialkyl phosphates (CHEMONTID:0003459) +0412_00063 C8H16NO5P 6.635 CC(=CC(=O)N(C)C)OP(=O)(OC)OC InChI=1S/C8H16NO5P/c1-7(6-8(10)9(2)3)14-15(11,12-4)13-5/h6H,1-5H3 VEENJGZXVHKXNB-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Organic phosphoric acids and derivatives (CHEMONTID:0000402) Phosphate esters (CHEMONTID:0000408) Alkyl phosphates (CHEMONTID:0003457) Dialkyl phosphates (CHEMONTID:0003459) +0412_00064 C13H15N3O3 6.79 CC(C)C1(C(=O)NC(=N1)C2=C(C=CC=N2)C(=O)O)C InChI=1S/C13H15N3O3/c1-7(2)13(3)12(19)15-10(16-13)9-8(11(17)18)5-4-6-14-9/h4-7H,1-3H3,(H,17,18)(H,15,16,19) CLQMBPJKHLGMQK-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0412_00065 C10H15OPS2 6.8 CCOP(=S)(CC)SC1=CC=CC=C1 InChI=1S/C10H15OPS2/c1-3-11-12(13,4-2)14-10-8-6-5-7-9-10/h5-9H,3-4H2,1-2H3 KVGLBTYUCJYMND-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) NA (NA) NA (NA) NA (NA) +0412_00066 C9H18N2O4S 6.925 CC(C)(C)C(=NOC(=O)NC)CS(=O)(=O)C InChI=1S/C9H18N2O4S/c1-9(2,3)7(6-16(5,13)14)11-15-8(12)10-4/h6H2,1-5H3,(H,10,12) PZOIECHFNQBYRT-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic nitrogen compounds (CHEMONTID:0004707) Organonitrogen compounds (CHEMONTID:0000278) Oxime carbamates (CHEMONTID:0004752) NA (NA) NA (NA) +0412_00067 C10H7N3S 6.96 C1=CC=C2C(=C1)NC(=N2)C3=CSC=N3 InChI=1S/C10H7N3S/c1-2-4-8-7(3-1)12-10(13-8)9-5-14-6-11-9/h1-6H,(H,12,13) WJCNZQLZVWNLKY-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Benzimidazoles (CHEMONTID:0000294) NA (NA) NA (NA) NA (NA) +0412_00068 C11H15NO4S 6.955 CC1=CC(=CC(=C1S(=O)(=O)C)C)OC(=O)NC InChI=1S/C11H15NO4S/c1-7-5-9(16-11(13)12-3)6-8(2)10(7)17(4,14)15/h5-6H,1-4H3,(H,12,13) RJBJMKAMQIOAML-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Phenyl methylcarbamates (CHEMONTID:0004640) NA (NA) NA (NA) +0412_00069 C11H15NO4S 7.005 CCS(=O)(=O)CC1=CC=CC=C1OC(=O)NC InChI=1S/C11H15NO4S/c1-3-17(14,15)8-9-6-4-5-7-10(9)16-11(13)12-2/h4-7H,3,8H2,1-2H3,(H,12,13) IOPTXXRNXCPJGO-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Phenyl methylcarbamates (CHEMONTID:0004640) NA (NA) NA (NA) +0412_00070 C11H15NO3S 7.09 CCS(=O)CC1=CC=CC=C1OC(=O)NC InChI=1S/C11H15NO3S/c1-3-16(14)8-9-6-4-5-7-10(9)15-11(13)12-2/h4-7H,3,8H2,1-2H3,(H,12,13) OMOLDRXZKFFGJI-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Phenyl methylcarbamates (CHEMONTID:0004640) NA (NA) NA (NA) +0412_00071 C11H15NO3S 7.09 CC1=CC(=CC(=C1S(=O)C)C)OC(=O)NC InChI=1S/C11H15NO3S/c1-7-5-9(15-11(13)12-3)6-8(2)10(7)16(4)14/h5-6H,1-4H3,(H,12,13) FNCMBMZOZQAWJA-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Phenyl methylcarbamates (CHEMONTID:0004640) NA (NA) NA (NA) +0412_00072 C12H15NO4 7.105 CC1(C(C2=C(O1)C(=CC=C2)OC(=O)NC)O)C InChI=1S/C12H15NO4/c1-12(2)10(14)7-5-4-6-8(9(7)17-12)16-11(15)13-3/h4-6,10,14H,1-3H3,(H,13,15) RHSUJRQZTQNSLL-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Coumarans (CHEMONTID:0004189) NA (NA) NA (NA) NA (NA) +0412_00073 C8H18NO4PS2 7.105 CC(C(=O)NC)SCCSP(=O)(OC)OC InChI=1S/C8H18NO4PS2/c1-7(8(10)9-2)15-5-6-16-14(11,12-3)13-4/h7H,5-6H2,1-4H3,(H,9,10) LESVOLZBIFDZGS-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Carboxylic acid derivatives (CHEMONTID:0001093) Carboxylic acid amides (CHEMONTID:0000475) Secondary carboxylic acid amides (CHEMONTID:0001663) +0412_00074 C5H12NO3PS2 7.18 CNC(=O)CSP(=S)(OC)OC InChI=1S/C5H12NO3PS2/c1-6-5(7)4-12-10(11,8-2)9-3/h4H2,1-3H3,(H,6,7) MCWXGJITAZMZEV-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Organic dithiophosphoric acids and derivatives (CHEMONTID:0003385) Dithiophosphate O-esters (CHEMONTID:0004164) NA (NA) NA (NA) +0412_00075 C10H10N4O 7.23 CC1=NN=C(C(=O)N1N)C2=CC=CC=C2 InChI=1S/C10H10N4O/c1-7-12-13-9(10(15)14(7)11)8-5-3-2-4-6-8/h2-6H,11H2,1H3 VHCNQEUWZYOAEV-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Triazines (CHEMONTID:0000098) 1,2,4-triazines (CHEMONTID:0004107) NA (NA) NA (NA) +0412_00076 C9H21O2PS3 7.2 CCOP(=S)(OCC)SCSC(C)(C)C InChI=1S/C9H21O2PS3/c1-6-10-12(13,11-7-2)15-8-14-9(3,4)5/h6-8H2,1-5H3 XLNZEKHULJKQBA-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Organic dithiophosphoric acids and derivatives (CHEMONTID:0003385) Dithiophosphate O-esters (CHEMONTID:0004164) NA (NA) NA (NA) +0412_00077 C7H14N2O4S 7.365 CC(C)(C=NOC(=O)NC)S(=O)(=O)C InChI=1S/C7H14N2O4S/c1-7(2,14(4,11)12)5-9-13-6(10)8-3/h5H,1-4H3,(H,8,10) YRRKLBAKDXSTNC-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organosulfur compounds (CHEMONTID:0000004) Sulfonyls (CHEMONTID:0001157) Sulfones (CHEMONTID:0000505) NA (NA) NA (NA) +0412_00078 C7H14N2O4S 7.365 CC(C(=NOC(=O)NC)C)S(=O)(=O)C InChI=1S/C7H14N2O4S/c1-5(6(2)14(4,11)12)9-13-7(10)8-3/h6H,1-4H3,(H,8,10) CTJBHIROCMPUKL-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organosulfur compounds (CHEMONTID:0000004) Sulfonyls (CHEMONTID:0001157) Sulfones (CHEMONTID:0000505) NA (NA) NA (NA) +0412_00079 C34H59NO14 7.455 CCCCC(C)C(C(CC(C)CCCCCCC(CC(C(C)N)O)O)OC(=O)CC(CC(=O)O)C(=O)O)OC(=O)CC(CC(=O)O)C(=O)O InChI=1S/C34H59NO14/c1-5-6-12-21(3)32(49-31(43)18-24(34(46)47)16-29(40)41)27(48-30(42)17-23(33(44)45)15-28(38)39)14-20(2)11-9-7-8-10-13-25(36)19-26(37)22(4)35/h20-27,32,36-37H,5-19,35H2,1-4H3,(H,38,39)(H,40,41)(H,44,45)(H,46,47) UXDPXZQHTDAXOZ-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Fumonisins (CHEMONTID:0001792) NA (NA) NA (NA) +0412_00080 C7H13O6P 7.655 CC(=CC(=O)OC)OP(=O)(OC)OC InChI=1S/C7H13O6P/c1-6(5-7(8)10-2)13-14(9,11-3)12-4/h5H,1-4H3 GEPDYQSQVLXLEU-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Fatty Acyls (CHEMONTID:0003909) Fatty acid esters (CHEMONTID:0000324) NA (NA) NA (NA) +0412_00081 C17H14O7 7.805 COC1=C2C3=C(C(=O)OCC3)C(=O)OC2=C4C5CCOC5OC4=C1 InChI=1S/C17H14O7/c1-20-9-6-10-12(8-3-5-22-17(8)23-10)14-11(9)7-2-4-21-15(18)13(7)16(19)24-14/h6,8,17H,2-5H2,1H3 WPCVRWVBBXIRMA-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Coumarins and derivatives (CHEMONTID:0000145) Furanocoumarins (CHEMONTID:0000358) Angular furanocoumarins (CHEMONTID:0002568) Aflatoxins (CHEMONTID:0000149) +0412_00082 C11H15N3O2 7.905 CNC(=O)OC1=CC=CC(=C1)N=CN(C)C InChI=1S/C11H15N3O2/c1-12-11(15)16-10-6-4-5-9(7-10)13-8-14(2)3/h4-8H,1-3H3,(H,12,15) RMFNNCGOSPBBAD-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Phenyl methylcarbamates (CHEMONTID:0004640) NA (NA) NA (NA) +0412_00083 C11H18N4O2 7.905 CC1=C(N=C(N=C1OC(=O)N(C)C)N(C)C)C InChI=1S/C11H18N4O2/c1-7-8(2)12-10(14(3)4)13-9(7)17-11(16)15(5)6/h1-6H3 YFGYUFNIOHWBOB-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic nitrogen compounds (CHEMONTID:0004707) Organonitrogen compounds (CHEMONTID:0000278) Amines (CHEMONTID:0002449) Tertiary amines (CHEMONTID:0002452) Tertiary alkylarylamines (CHEMONTID:0002454) +0412_00084 C15H24NO4PS 7.91 CCOP(=S)(NC(C)C)OC1=CC=CC=C1C(=O)OC(C)C InChI=1S/C15H24NO4PS/c1-6-18-21(22,16-11(2)3)20-14-10-8-7-9-13(14)15(17)19-12(4)5/h7-12H,6H2,1-5H3,(H,16,22) HOQADATXFBOEGG-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Benzoic acids and derivatives (CHEMONTID:0000176) Benzoic acid esters (CHEMONTID:0001350) NA (NA) +0412_00085 C7H14N2O2S 7.89 CC(C)(C=NOC(=O)NC)SC InChI=1S/C7H14N2O2S/c1-7(2,12-4)5-9-11-6(10)8-3/h5H,1-4H3,(H,8,10) QGLZXHRNAYXIBU-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboximidic acids and derivatives (CHEMONTID:0002285) NA (NA) NA (NA) NA (NA) +0412_00086 C7H14N2O2S 7.89 CC(C(=NOC(=O)NC)C)SC InChI=1S/C7H14N2O2S/c1-5(6(2)12-4)9-11-7(10)8-3/h6H,1-4H3,(H,8,10) SFNPDDSJBGRXLW-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic nitrogen compounds (CHEMONTID:0004707) Organonitrogen compounds (CHEMONTID:0000278) Oxime carbamates (CHEMONTID:0004752) NA (NA) NA (NA) +0412_00087 C17H12O7 8 COC1=C2C3=C(C(=O)OCC3)C(=O)OC2=C4C5C=COC5OC4=C1 InChI=1S/C17H12O7/c1-20-9-6-10-12(8-3-5-22-17(8)23-10)14-11(9)7-2-4-21-15(18)13(7)16(19)24-14/h3,5-6,8,17H,2,4H2,1H3 XWIYFDMXXLINPU-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Coumarins and derivatives (CHEMONTID:0000145) Furanocoumarins (CHEMONTID:0000358) Angular furanocoumarins (CHEMONTID:0002568) Aflatoxins (CHEMONTID:0000149) +0412_00088 C14H18N2O4 8.04 CC1=C(C(=CC=C1)C)N(C(=O)COC)N2CCOC2=O InChI=1S/C14H18N2O4/c1-10-5-4-6-11(2)13(10)16(12(17)9-19-3)15-7-8-20-14(15)18/h4-6H,7-9H2,1-3H3 UWVQIROCRJWDKL-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Anilides (CHEMONTID:0000285) NA (NA) NA (NA) +0412_00089 C15H18N6O6S 8.01 CN(C)C(=O)C1=C(N=CC=C1)S(=O)(=O)NC(=O)NC2=NC(=CC(=N2)OC)OC InChI=1S/C15H18N6O6S/c1-21(2)13(22)9-6-5-7-16-12(9)28(24,25)20-15(23)19-14-17-10(26-3)8-11(18-14)27-4/h5-8H,1-4H3,(H2,17,18,19,20,23) RTCOGUMHFFWOJV-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Pyridines and derivatives (CHEMONTID:0000089) Pyridinesulfonamides (CHEMONTID:0001861) NA (NA) NA (NA) +0412_00090 C6H12NO4PS2 8.065 CN(C=O)C(=O)CSP(=S)(OC)OC InChI=1S/C6H12NO4PS2/c1-7(5-8)6(9)4-14-12(13,10-2)11-3/h5H,4H2,1-3H3 AIKKULXCBHRFOS-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Carboxylic acid derivatives (CHEMONTID:0001093) Carboxylic acid imides (CHEMONTID:0001657) N-substituted carboxylic acid imides (CHEMONTID:0001658) +0412_00091 C8H10NO6P 8.115 COP(=O)(OC)OC1=CC=C(C=C1)[N+](=O)[O-] InChI=1S/C8H10NO6P/c1-13-16(12,14-2)15-8-5-3-7(4-6-8)9(10)11/h3-6H,1-2H3 BAFQDKPJKOLXFZ-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Nitrobenzenes (CHEMONTID:0000036) NA (NA) NA (NA) +0412_00092 C15H19N5O7S 8.14 COCCOC1=CC=CC=C1S(=O)(=O)NC(=O)NC2=NC(=NC(=N2)OC)OC InChI=1S/C15H19N5O7S/c1-24-8-9-27-10-6-4-5-7-11(10)28(22,23)20-13(21)16-12-17-14(25-2)19-15(18-12)26-3/h4-7H,8-9H2,1-3H3,(H2,16,17,18,19,20,21) WMLPCIHUFDKWJU-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Benzenesulfonamides (CHEMONTID:0000031) NA (NA) NA (NA) +0412_00093 C9H18N2O2S 8.205 CC(C)(C)C(=NOC(=O)NC)CSC InChI=1S/C9H18N2O2S/c1-9(2,3)7(6-14-5)11-13-8(12)10-4/h6H2,1-5H3,(H,10,12) FZSVSABTBYGOQH-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboximidic acids and derivatives (CHEMONTID:0002285) NA (NA) NA (NA) NA (NA) +0412_00094 C10H12N2O3S 8.26 CC(C)N1C(=O)C2=CC=CC=C2NS1(=O)=O InChI=1S/C10H12N2O3S/c1-7(2)12-10(13)8-5-3-4-6-9(8)11-16(12,14)15/h3-7,11H,1-2H3 ZOMSMJKLGFBRBS-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) NA (NA) NA (NA) NA (NA) NA (NA) +0412_00095 C17H14O6 8.26 COC1=C2C3=C(C(=O)CC3)C(=O)OC2=C4C5CCOC5OC4=C1 InChI=1S/C17H14O6/c1-20-10-6-11-14(8-4-5-21-17(8)22-11)15-13(10)7-2-3-9(18)12(7)16(19)23-15/h6,8,17H,2-5H2,1H3 WWSYXEZEXMQWHT-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Coumarins and derivatives (CHEMONTID:0000145) Furanocoumarins (CHEMONTID:0000358) Angular furanocoumarins (CHEMONTID:0002568) Aflatoxins (CHEMONTID:0000149) +0412_00096 C12H14N4O4S2 8.315 COC(=O)NC(=S)NC1=CC=CC=C1NC(=S)NC(=O)OC InChI=1S/C12H14N4O4S2/c1-19-11(17)15-9(21)13-7-5-3-4-6-8(7)14-10(22)16-12(18)20-2/h3-6H,1-2H3,(H2,13,15,17,21)(H2,14,16,18,22) QGHREAKMXXNCOA-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) NA (NA) NA (NA) NA (NA) +0412_00097 C12H13N5O6S2 8.32 CC1=NC(=NC(=N1)OC)NC(=O)NS(=O)(=O)C2=C(SC=C2)C(=O)OC InChI=1S/C12H13N5O6S2/c1-6-13-10(16-12(14-6)23-3)15-11(19)17-25(20,21)7-4-5-24-8(7)9(18)22-2/h4-5H,1-3H3,(H2,13,14,15,16,17,19) AHTPATJNIAFOLR-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Thiophenes (CHEMONTID:0000097) Thiophene carboxylic acids and derivatives (CHEMONTID:0002017) NA (NA) NA (NA) +0412_00098 C22H32O8 8.345 CC1=CC2C(CC1OC(=O)CC(C)C)(C3(C(C(C(C34CO4)O2)O)O)C)COC(=O)C InChI=1S/C22H32O8/c1-11(2)6-16(24)29-14-8-21(9-27-13(4)23)15(7-12(14)3)30-19-17(25)18(26)20(21,5)22(19)10-28-22/h7,11,14-15,17-19,25-26H,6,8-10H2,1-5H3 PNKLMTPXERFKEN-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Prenol lipids (CHEMONTID:0000259) Sesquiterpenoids (CHEMONTID:0001550) Trichothecenes (CHEMONTID:0001789) NA (NA) +0412_00099 C11H15NO3 8.36 CC(C)OC1=CC=CC=C1OC(=O)NC InChI=1S/C11H15NO3/c1-8(2)14-9-6-4-5-7-10(9)15-11(13)12-3/h4-8H,1-3H3,(H,12,13) ISRUGXGCCGIOQO-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Phenol ethers (CHEMONTID:0002341) NA (NA) NA (NA) NA (NA) +0412_00100 C11H13NO4 8.405 CC1(OC2=C(O1)C(=CC=C2)OC(=O)NC)C InChI=1S/C11H13NO4/c1-11(2)15-8-6-4-5-7(9(8)16-11)14-10(13)12-3/h4-6H,1-3H3,(H,12,13) XEGGRYVFLWGFHI-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Benzodioxoles (CHEMONTID:0000296) NA (NA) NA (NA) NA (NA) +0412_00101 C12H15NO3 8.415 CC1(CC2=C(O1)C(=CC=C2)OC(=O)NC)C InChI=1S/C12H15NO3/c1-12(2)7-8-5-4-6-9(10(8)16-12)15-11(14)13-3/h4-6H,7H2,1-3H3,(H,13,14) DUEPRVBVGDRKAG-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Coumarans (CHEMONTID:0004189) NA (NA) NA (NA) NA (NA) +0412_00102 C8H14N4OS 8.415 CC(C)(C)C1=NN=C(N(C1=O)N)SC InChI=1S/C8H14N4OS/c1-8(2,3)5-6(13)12(9)7(14-4)11-10-5/h9H2,1-4H3 FOXFZRUHNHCZPX-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organosulfur compounds (CHEMONTID:0000004) Thioethers (CHEMONTID:0001202) Aryl thioethers (CHEMONTID:0004631) NA (NA) NA (NA) +0412_00103 C14H15N5O6S 8.425 CC1=NC(=NC(=N1)OC)NC(=O)NS(=O)(=O)C2=CC=CC=C2C(=O)OC InChI=1S/C14H15N5O6S/c1-8-15-12(18-14(16-8)25-3)17-13(21)19-26(22,23)10-7-5-4-6-9(10)11(20)24-2/h4-7H,1-3H3,(H2,15,16,17,18,19,21) RSMUVYRMZCOLBH-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Benzoic acids and derivatives (CHEMONTID:0000176) Benzoic acid esters (CHEMONTID:0001350) NA (NA) +0412_00104 C17H12O6 8.44 COC1=C2C3=C(C(=O)CC3)C(=O)OC2=C4C5C=COC5OC4=C1 InChI=1S/C17H12O6/c1-20-10-6-11-14(8-4-5-21-17(8)22-11)15-13(10)7-2-3-9(18)12(7)16(19)23-15/h4-6,8,17H,2-3H2,1H3 OQIQSTLJSLGHID-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Coumarins and derivatives (CHEMONTID:0000145) Furanocoumarins (CHEMONTID:0000358) Angular furanocoumarins (CHEMONTID:0002568) Aflatoxins (CHEMONTID:0000149) +0412_00105 C13H22NO4PS 8.44 CCOP(=O)(NC(C)C)OC1=CC(=C(C=C1)S(=O)C)C InChI=1S/C13H22NO4PS/c1-6-17-19(15,14-10(2)3)18-12-7-8-13(20(5)16)11(4)9-12/h7-10H,6H2,1-5H3,(H,14,15) LUQMWGMGWJEGAT-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Phenyl sulfoxides (CHEMONTID:0004632) NA (NA) NA (NA) +0412_00106 C7H17O2PS3 8.44 CCOP(=S)(OCC)SCSCC InChI=1S/C7H17O2PS3/c1-4-8-10(11,9-5-2)13-7-12-6-3/h4-7H2,1-3H3 BULVZWIRKLYCBC-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Organic dithiophosphoric acids and derivatives (CHEMONTID:0003385) Dithiophosphate O-esters (CHEMONTID:0004164) NA (NA) NA (NA) +0412_00107 C13H22NO5PS 8.51 CCOP(=O)(NC(C)C)OC1=CC(=C(C=C1)S(=O)(=O)C)C InChI=1S/C13H22NO5PS/c1-6-18-20(15,14-10(2)3)19-12-7-8-13(11(4)9-12)21(5,16)17/h7-10H,6H2,1-5H3,(H,14,15) LVNYJXIBJFXIRZ-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Benzenesulfonyl compounds (CHEMONTID:0004233) NA (NA) NA (NA) +0412_00108 C12H11NO2 8.605 CNC(=O)OC1=CC=CC2=CC=CC=C21 InChI=1S/C12H11NO2/c1-13-12(14)15-11-8-4-6-9-5-2-3-7-10(9)11/h2-8H,1H3,(H,13,14) CVXBEEMKQHEXEN-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Naphthalenes (CHEMONTID:0000023) NA (NA) NA (NA) NA (NA) +0412_00109 C10H13NO2 8.605 CC(C)OC(=O)NC1=CC=CC=C1 InChI=1S/C10H13NO2/c1-8(2)13-10(12)11-9-6-4-3-5-7-9/h3-8H,1-2H3,(H,11,12) VXPLXMJHHKHSOA-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Phenylcarbamic acid esters (CHEMONTID:0004714) NA (NA) NA (NA) +0412_00110 C8H15N5S 8.62 CC(C)NC1=NC(=NC(=N1)NC)SC InChI=1S/C8H15N5S/c1-5(2)10-7-11-6(9-3)12-8(13-7)14-4/h5H,1-4H3,(H2,9,10,11,12,13) HCRWJJJUKUVORR-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Triazines (CHEMONTID:0000098) 1,3,5-triazines (CHEMONTID:0004105) Methylthio-s-triazines (CHEMONTID:0004735) NA (NA) +0412_00111 C8H15N5S 8.62 CCNC1=NC(=NC(=N1)SC)NCC InChI=1S/C8H15N5S/c1-4-9-6-11-7(10-5-2)13-8(12-6)14-3/h4-5H2,1-3H3,(H2,9,10,11,12,13) MGLWZSOBALDPEK-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Triazines (CHEMONTID:0000098) 1,3,5-triazines (CHEMONTID:0004105) Methylthio-s-triazines (CHEMONTID:0004735) NA (NA) +0412_00112 C12H20N4O2 8.605 CN1C(=NC(=O)N(C1=O)C2CCCCC2)N(C)C InChI=1S/C12H20N4O2/c1-14(2)10-13-11(17)16(12(18)15(10)3)9-7-5-4-6-8-9/h9H,4-8H2,1-3H3 CAWXEEYDBZRFPE-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic nitrogen compounds (CHEMONTID:0004707) Organonitrogen compounds (CHEMONTID:0000278) Amines (CHEMONTID:0002449) Tertiary amines (CHEMONTID:0002452) Tertiary alkylarylamines (CHEMONTID:0002454) +0412_00113 C7H10N4O3 8.63 CCNC(=O)NC(=O)C(=NOC)C#N InChI=1S/C7H10N4O3/c1-3-9-7(13)10-6(12)5(4-8)11-14-2/h3H2,1-2H3,(H2,9,10,12,13) XERJKGMBORTKEO-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic nitrogen compounds (CHEMONTID:0004707) Organonitrogen compounds (CHEMONTID:0000278) Oximes (CHEMONTID:0000411) Oxime ethers (CHEMONTID:0001010) NA (NA) +0412_00114 C6H15O3PS2 8.74 CCSCCSP(=O)(OC)OC InChI=1S/C6H15O3PS2/c1-4-11-5-6-12-10(7,8-2)9-3/h4-6H2,1-3H3 WEBQKRLKWNIYKK-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organophosphorus compounds (CHEMONTID:0000400) Organothiophosphorus compounds (CHEMONTID:0001438) NA (NA) NA (NA) NA (NA) +0412_00115 C35H44O16 8.67 CC=C(C)C(=O)OC1CC(C2(COC3C2C14COC(C4C(C3O)(C)C56C7CC(C5(O6)C)C8(C=COC8O7)O)(C(=O)OC)O)C(=O)OC)OC(=O)C InChI=1S/C35H44O16/c1-8-15(2)24(38)49-18-12-19(48-16(3)36)32(26(39)43-6)13-46-21-22(32)31(18)14-47-34(42,27(40)44-7)25(31)29(4,23(21)37)35-20-11-17(30(35,5)51-35)33(41)9-10-45-28(33)50-20/h8-10,17-23,25,28,37,41-42H,11-14H2,1-7H3 FTNJWQUOZFUQQJ-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Prenol lipids (CHEMONTID:0000259) Triterpenoids (CHEMONTID:0001553) Limonoids (CHEMONTID:0002380) NA (NA) +0412_00116 C14H17N5O7S2 8.71 CCS(=O)(=O)C1=C(N=CC=C1)S(=O)(=O)NC(=O)NC2=NC(=CC(=N2)OC)OC InChI=1S/C14H17N5O7S2/c1-4-27(21,22)9-6-5-7-15-12(9)28(23,24)19-14(20)18-13-16-10(25-2)8-11(17-13)26-3/h5-8H,4H2,1-3H3,(H2,16,17,18,19,20) MEFOUWRMVYJCQC-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Pyridines and derivatives (CHEMONTID:0000089) Pyridinesulfonamides (CHEMONTID:0001861) NA (NA) NA (NA) +0412_00117 C15H14NO2PS 8.725 CCOP(=S)(C1=CC=CC=C1)OC2=CC=C(C=C2)C#N InChI=1S/C15H14NO2PS/c1-2-17-19(20,15-6-4-3-5-7-15)18-14-10-8-13(12-16)9-11-14/h3-11H,2H2,1H3 LRNJHZNPJSPMGK-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Phenylphosphonothioates (CHEMONTID:0004766) Phenyl phenylphosphonothioates (CHEMONTID:0004767) NA (NA) +0412_00118 C11H15NO2S 8.755 CCSCC1=CC=CC=C1OC(=O)NC InChI=1S/C11H15NO2S/c1-3-15-8-9-6-4-5-7-10(9)14-11(13)12-2/h4-7H,3,8H2,1-2H3,(H,12,13) HEZNVIYQEUHLNI-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Phenyl methylcarbamates (CHEMONTID:0004640) NA (NA) NA (NA) +0412_00119 C11H15NO2S 8.755 CC1=CC(=CC(=C1SC)C)OC(=O)NC InChI=1S/C11H15NO2S/c1-7-5-9(14-11(13)12-3)6-8(2)10(7)15-4/h5-6H,1-4H3,(H,12,13) YFBPRJGDJKVWAH-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Phenoxy compounds (CHEMONTID:0004742) NA (NA) NA (NA) +0412_00120 C9H18NO3PS2 8.81 CCC(C)SP(=O)(N1CCSC1=O)OCC InChI=1S/C9H18NO3PS2/c1-4-8(3)16-14(12,13-5-2)10-6-7-15-9(10)11/h8H,4-7H2,1-3H3 DUFVKSUJRWYZQP-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Azolidines (CHEMONTID:0002491) Thiazolidines (CHEMONTID:0000226) NA (NA) NA (NA) +0412_00121 C10H19N5O 8.88 CCNC1=NC(=NC(=N1)OC)NC(C)(C)C InChI=1S/C10H19N5O/c1-6-11-7-12-8(15-10(2,3)4)14-9(13-7)16-5/h6H2,1-5H3,(H2,11,12,13,14,15) BCQMBFHBDZVHKU-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Triazines (CHEMONTID:0000098) Aminotriazines (CHEMONTID:0001693) 1,3,5-triazine-2,4-diamines (CHEMONTID:0004734) NA (NA) +0412_00122 C10H18N4O4S3 8.88 CC(=NOC(=O)N(C)SN(C)C(=O)ON=C(C)SC)SC InChI=1S/C10H18N4O4S3/c1-7(19-5)11-17-9(15)13(3)21-14(4)10(16)18-12-8(2)20-6/h1-6H3 XDOTVMNBCQVZKG-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Organic carbonic acids and derivatives (CHEMONTID:0000364) NA (NA) NA (NA) NA (NA) +0412_00123 C8H19O4PS3 8.895 CCOP(=S)(OCC)SCCS(=O)(=O)CC InChI=1S/C8H19O4PS3/c1-4-11-13(14,12-5-2)15-7-8-16(9,10)6-3/h4-8H2,1-3H3 BKVJOVPVLOJPKJ-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Organic dithiophosphoric acids and derivatives (CHEMONTID:0003385) Dithiophosphate O-esters (CHEMONTID:0004164) NA (NA) NA (NA) +0412_00124 C8H19O3PS3 8.895 CCOP(=S)(OCC)SCCS(=O)CC InChI=1S/C8H19O3PS3/c1-4-10-12(13,11-5-2)14-7-8-15(9)6-3/h4-8H2,1-3H3 UPUGLJYNCXXUQV-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Organic dithiophosphoric acids and derivatives (CHEMONTID:0003385) Dithiophosphate O-esters (CHEMONTID:0004164) NA (NA) NA (NA) +0412_00125 C6H15O2PS3 8.94 CCSCCSP(=S)(OC)OC InChI=1S/C6H15O2PS3/c1-4-11-5-6-12-9(10,7-2)8-3/h4-6H2,1-3H3 OPASCBHCTNRLRM-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Organic dithiophosphoric acids and derivatives (CHEMONTID:0003385) Dithiophosphate O-esters (CHEMONTID:0004164) NA (NA) NA (NA) +0412_00126 C14H22NO4PS 8.98 CC(C)NP(=S)(OC)OC1=CC=CC=C1C(=O)OC(C)C InChI=1S/C14H22NO4PS/c1-10(2)15-20(21,17-5)19-13-9-7-6-8-12(13)14(16)18-11(3)4/h6-11H,1-5H3,(H,15,21) IXTOWLKEARFCCP-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Benzoic acids and derivatives (CHEMONTID:0000176) Benzoic acid esters (CHEMONTID:0001350) NA (NA) +0412_00127 C14H19NO 9.075 CCOC1=CC2=C(C=C1)NC(C=C2C)(C)C InChI=1S/C14H19NO/c1-5-16-11-6-7-13-12(8-11)10(2)9-14(3,4)15-13/h6-9,15H,5H2,1-4H3 DECIPOUIJURFOJ-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Quinolines and derivatives (CHEMONTID:0001253) Quinolones and derivatives (CHEMONTID:0000056) Hydroquinolones (CHEMONTID:0001716) NA (NA) +0412_00128 C11H16NO4PS 9.035 CC(C)OC(=O)C1=CC=CC=C1OP(=S)(N)OC InChI=1S/C11H16NO4PS/c1-8(2)15-11(13)9-6-4-5-7-10(9)16-17(12,18)14-3/h4-8H,1-3H3,(H2,12,18) YFVOXLJXJBQDEF-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Benzoic acids and derivatives (CHEMONTID:0000176) Benzoic acid esters (CHEMONTID:0001350) NA (NA) +0412_00129 C15H21NO4 9.04 CC1=C(C(=CC=C1)C)N(C(C)C(=O)OC)C(=O)COC InChI=1S/C15H21NO4/c1-10-7-6-8-11(2)14(10)16(13(17)9-19-4)12(3)15(18)20-5/h6-8,12H,9H2,1-5H3 ZQEIXNIJLIKNTD-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0412_00130 C15H21NO4 9.04 CC1=C(C(=CC=C1)C)N(C(C)C(=O)OC)C(=O)COC InChI=1S/C15H21NO4/c1-10-7-6-8-11(2)14(10)16(13(17)9-19-4)12(3)15(18)20-5/h6-8,12H,9H2,1-5H3 ZQEIXNIJLIKNTD-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0412_00131 C19H23N3 9.09 CC1=CC(=C(C=C1)N=CN(C)C=NC2=C(C=C(C=C2)C)C)C InChI=1S/C19H23N3/c1-14-6-8-18(16(3)10-14)20-12-22(5)13-21-19-9-7-15(2)11-17(19)4/h6-13H,1-5H3 QXAITBQSYVNQDR-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Xylenes (CHEMONTID:0004208) m-Xylenes (CHEMONTID:0004209) NA (NA) +0412_00132 C11H17O4PS2 9.095 CCOP(=S)(OCC)OC1=CC=C(C=C1)S(=O)C InChI=1S/C11H17O4PS2/c1-4-13-16(17,14-5-2)15-10-6-8-11(9-7-10)18(3)12/h6-9H,4-5H2,1-3H3 XDNBJTQLKCIJBV-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Organic thiophosphoric acids and derivatives (CHEMONTID:0001303) Thiophosphoric acid esters (CHEMONTID:0001572) Aryl thiophosphates (CHEMONTID:0004623) Phenyl thiophosphates (CHEMONTID:0004748) +0412_00133 C13H18N2O2 9.11 C1CCC(CC1)N2C(=O)C3=C(CCC3)NC2=O InChI=1S/C13H18N2O2/c16-12-10-7-4-8-11(10)14-13(17)15(12)9-5-2-1-3-6-9/h9H,1-8H2,(H,14,17) ZTMKADLOSYKWCA-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Diazines (CHEMONTID:0001346) Pyrimidines and pyrimidine derivatives (CHEMONTID:0000075) Hydroxypyrimidines (CHEMONTID:0004161) NA (NA) +0412_00134 C12H18N2O 9.15 CC(C)C1=CC=C(C=C1)NC(=O)N(C)C InChI=1S/C12H18N2O/c1-9(2)10-5-7-11(8-6-10)13-12(15)14(3)4/h5-9H,1-4H3,(H,13,15) PUIYMUZLKQOUOZ-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) N-phenylureas (CHEMONTID:0001935) NA (NA) NA (NA) +0412_00135 C9H17N5S 9.175 CCNC1=NC(=NC(=N1)SC)NC(C)C InChI=1S/C9H17N5S/c1-5-10-7-12-8(11-6(2)3)14-9(13-7)15-4/h6H,5H2,1-4H3,(H2,10,11,12,13,14) RQVYBGPQFYCBGX-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Triazines (CHEMONTID:0000098) 1,3,5-triazines (CHEMONTID:0004105) Methylthio-s-triazines (CHEMONTID:0004735) NA (NA) +0412_00136 C10H6N2OS2 9.19 CC1=CC2=C(C=C1)N=C3C(=N2)SC(=O)S3 InChI=1S/C10H6N2OS2/c1-5-2-3-6-7(4-5)12-9-8(11-6)14-10(13)15-9/h2-4H,1H3 FBQQHUGEACOBDN-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Diazanaphthalenes (CHEMONTID:0004788) Benzodiazines (CHEMONTID:0004789) Quinoxalines (CHEMONTID:0000486) NA (NA) +0412_00137 C10H14NO5PS 9.21 CCOP(=S)(OCC)OC1=CC=C(C=C1)[N+](=O)[O-] InChI=1S/C10H14NO5PS/c1-3-14-17(18,15-4-2)16-10-7-5-9(6-8-10)11(12)13/h5-8H,3-4H2,1-2H3 LCCNCVORNKJIRZ-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Organic thiophosphoric acids and derivatives (CHEMONTID:0001303) Thiophosphoric acid esters (CHEMONTID:0001572) Aryl thiophosphates (CHEMONTID:0004623) Phenyl thiophosphates (CHEMONTID:0004748) +0412_00138 C14H18N2O7 9.22 CCC(C)C1=C(C(=CC(=C1)[N+](=O)[O-])[N+](=O)[O-])OC(=O)OC(C)C InChI=1S/C14H18N2O7/c1-5-9(4)11-6-10(15(18)19)7-12(16(20)21)13(11)23-14(17)22-8(2)3/h6-9H,5H2,1-4H3 HDWLUGYOLUHEMN-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Nitrobenzenes (CHEMONTID:0000036) NA (NA) NA (NA) +0412_00139 C14H21N3O4 9.23 CCC(C)NC1=C(C=C(C=C1[N+](=O)[O-])C(C)(C)C)[N+](=O)[O-] InChI=1S/C14H21N3O4/c1-6-9(2)15-13-11(16(18)19)7-10(14(3,4)5)8-12(13)17(20)21/h7-9,15H,6H2,1-5H3 SPNQRCTZKIBOAX-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Aniline and substituted anilines (CHEMONTID:0000284) Dinitroanilines (CHEMONTID:0003968) NA (NA) +0412_00140 C16H16N2O4 9.23 CCOC(=O)NC1=CC(=CC=C1)OC(=O)NC2=CC=CC=C2 InChI=1S/C16H16N2O4/c1-2-21-15(19)18-13-9-6-10-14(11-13)22-16(20)17-12-7-4-3-5-8-12/h3-11H,2H2,1H3,(H,17,20)(H,18,19) WZJZMXBKUWKXTQ-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Phenylcarbamic acid esters (CHEMONTID:0004714) NA (NA) NA (NA) +0412_00141 C16H16N2O4 9.23 CC1=CC(=CC=C1)NC(=O)OC2=CC=CC(=C2)NC(=O)OC InChI=1S/C16H16N2O4/c1-11-5-3-6-12(9-11)18-16(20)22-14-8-4-7-13(10-14)17-15(19)21-2/h3-10H,1-2H3,(H,17,19)(H,18,20) IDOWTHOLJBTAFI-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Phenylcarbamic acid esters (CHEMONTID:0004714) NA (NA) NA (NA) +0412_00142 C6H11N2O4PS3 9.26 COC1=NN(C(=O)S1)CSP(=S)(OC)OC InChI=1S/C6H11N2O4PS3/c1-10-5-7-8(6(9)16-5)4-15-13(14,11-2)12-3/h4H2,1-3H3 MEBQXILRKZHVCX-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Azoles (CHEMONTID:0000436) Thiadiazoles (CHEMONTID:0000093) 1,3,4-thiadiazol-3-yl-organothiophosphates (CHEMONTID:0004770) NA (NA) +0412_00143 C19H31N 9.285 CC(CC1=CC=C(C=C1)C(C)(C)C)CN2CCCCC2 InChI=1S/C19H31N/c1-16(15-20-12-6-5-7-13-20)14-17-8-10-18(11-9-17)19(2,3)4/h8-11,16H,5-7,12-15H2,1-4H3 MGNFYQILYYYUBS-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Phenylpropanes (CHEMONTID:0002811) NA (NA) NA (NA) +0412_00144 C16H18N4O7S 9.3 COC1=CC(=NC(=N1)NC(=O)NS(=O)(=O)CC2=CC=CC=C2C(=O)OC)OC InChI=1S/C16H18N4O7S/c1-25-12-8-13(26-2)18-15(17-12)19-16(22)20-28(23,24)9-10-6-4-5-7-11(10)14(21)27-3/h4-8H,9H2,1-3H3,(H2,17,18,19,20,22) XMQFTWRPUQYINF-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Benzoic acids and derivatives (CHEMONTID:0000176) Benzoic acid esters (CHEMONTID:0001350) NA (NA) +0412_00145 C24H34O9 9.3 CC1=CC2C(CC1OC(=O)CC(C)C)(C3(C(C(C(C34CO4)O2)O)OC(=O)C)C)COC(=O)C InChI=1S/C24H34O9/c1-12(2)7-18(27)32-16-9-23(10-29-14(4)25)17(8-13(16)3)33-21-19(28)20(31-15(5)26)22(23,6)24(21)11-30-24/h8,12,16-17,19-21,28H,7,9-11H2,1-6H3 BXFOFFBJRFZBQZ-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Prenol lipids (CHEMONTID:0000259) Sesquiterpenoids (CHEMONTID:0001550) Trichothecenes (CHEMONTID:0001789) NA (NA) +0412_00146 C14H21NO4 9.37 CCOC1=C(C=C(C=C1)NC(=O)OC(C)C)OCC InChI=1S/C14H21NO4/c1-5-17-12-8-7-11(9-13(12)18-6-2)15-14(16)19-10(3)4/h7-10H,5-6H2,1-4H3,(H,15,16) LNJNFVJKDJYTEU-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Phenylcarbamic acid esters (CHEMONTID:0004714) NA (NA) NA (NA) +0412_00147 C20H33NO 9.375 CC1CN(CC(O1)C)CC(C)CC2=CC=C(C=C2)C(C)(C)C InChI=1S/C20H33NO/c1-15(12-21-13-16(2)22-17(3)14-21)11-18-7-9-19(10-8-18)20(4,5)6/h7-10,15-17H,11-14H2,1-6H3 RYAUSSKQMZRMAI-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Phenylpropanes (CHEMONTID:0002811) NA (NA) NA (NA) +0412_00148 C10H12N3O3PS2 9.385 COP(=S)(OC)SCN1C(=O)C2=CC=CC=C2N=N1 InChI=1S/C10H12N3O3PS2/c1-15-17(18,16-2)19-7-13-10(14)8-5-3-4-6-9(8)11-12-13/h3-6H,7H2,1-2H3 CJJOSEISRRTUQB-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Benzo-1,2,3-triazines (CHEMONTID:0004659) Benzotriazine organothiophosphates (CHEMONTID:0004660) NA (NA) NA (NA) +0412_00149 C17H19NO4 9.385 CCOC(=O)NCCOC1=CC=C(C=C1)OC2=CC=CC=C2 InChI=1S/C17H19NO4/c1-2-20-17(19)18-12-13-21-14-8-10-16(11-9-14)22-15-6-4-3-5-7-15/h3-11H,2,12-13H2,1H3,(H,18,19) HJUFTIJOISQSKQ-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Diphenylethers (CHEMONTID:0004155) NA (NA) NA (NA) +0412_00150 C17H19NO4 9.385 CC1=C(C(=CC=C1)C)N(C(C)C(=O)OC)C(=O)C2=CC=CO2 InChI=1S/C17H19NO4/c1-11-7-5-8-12(2)15(11)18(13(3)17(20)21-4)16(19)14-9-6-10-22-14/h5-10,13H,1-4H3 CIEXPHRYOLIQQD-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Anilides (CHEMONTID:0000285) Aromatic anilides (CHEMONTID:0004712) Furanilides (CHEMONTID:0004755) +0412_00151 C11H12NO4PS2 9.395 COP(=S)(OC)SCN1C(=O)C2=CC=CC=C2C1=O InChI=1S/C11H12NO4PS2/c1-15-17(18,16-2)19-7-12-10(13)8-5-3-4-6-9(8)11(12)14/h3-6H,7H2,1-2H3 LMNZTLDVJIUSHT-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Isoindoles and derivatives (CHEMONTID:0001819) Isoindolines (CHEMONTID:0002496) Isoindolones (CHEMONTID:0001820) Phthalimides (CHEMONTID:0004749) +0412_00152 C13H18O5S 9.42 CCOC1C(C2=C(O1)C=CC(=C2)OS(=O)(=O)C)(C)C InChI=1S/C13H18O5S/c1-5-16-12-13(2,3)10-8-9(18-19(4,14)15)6-7-11(10)17-12/h6-8,12H,5H2,1-4H3 IRCMYGHHKLLGHV-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Coumarans (CHEMONTID:0004189) NA (NA) NA (NA) NA (NA) +0412_00153 C12H17NO2 9.52 CC1=CC(=CC(=C1)OC(=O)NC)C(C)C InChI=1S/C12H17NO2/c1-8(2)10-5-9(3)6-11(7-10)15-12(14)13-4/h5-8H,1-4H3,(H,13,14) DTAPQAJKAFRNJB-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Phenyl methylcarbamates (CHEMONTID:0004640) NA (NA) NA (NA) +0412_00154 C18H35NO2 9.58 CCCN(CC)CC1COC2(O1)CCC(CC2)C(C)(C)C InChI=1S/C18H35NO2/c1-6-12-19(7-2)13-16-14-20-18(21-16)10-8-15(9-11-18)17(3,4)5/h15-16H,6-14H2,1-5H3 PUYXTUJWRLOUCW-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Ethers (CHEMONTID:0000254) Acetals (CHEMONTID:0001656) Ketals (CHEMONTID:0004472) +0412_00155 C12H13N3 9.595 CC1=CC(=NC(=N1)NC2=CC=CC=C2)C InChI=1S/C12H13N3/c1-9-8-10(2)14-12(13-9)15-11-6-4-3-5-7-11/h3-8H,1-2H3,(H,13,14,15) ZLIBICFPKPWGIZ-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Aniline and substituted anilines (CHEMONTID:0000284) NA (NA) NA (NA) +0412_00156 C10H19O6PS2 9.59 CCOC(=O)CC(C(=O)OCC)SP(=S)(OC)OC InChI=1S/C10H19O6PS2/c1-5-15-9(11)7-8(10(12)16-6-2)19-17(18,13-3)14-4/h8H,5-7H2,1-4H3 JXSJBGJIGXNWCI-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Fatty Acyls (CHEMONTID:0003909) Fatty acid esters (CHEMONTID:0000324) NA (NA) NA (NA) +0412_00157 C10H19N5S 9.65 CC(C)NC1=NC(=NC(=N1)SC)NC(C)C InChI=1S/C10H19N5S/c1-6(2)11-8-13-9(12-7(3)4)15-10(14-8)16-5/h6-7H,1-5H3,(H2,11,12,13,14,15) AAEVYOVXGOFMJO-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Triazines (CHEMONTID:0000098) 1,3,5-triazines (CHEMONTID:0004105) Methylthio-s-triazines (CHEMONTID:0004735) NA (NA) +0412_00158 C10H19N5S 9.65 CCNC1=NC(=NC(=N1)SC)NC(C)(C)C InChI=1S/C10H19N5S/c1-6-11-7-12-8(15-10(2,3)4)14-9(13-7)16-5/h6H2,1-5H3,(H2,11,12,13,14,15) IROINLKCQGIITA-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Triazines (CHEMONTID:0000098) 1,3,5-triazines (CHEMONTID:0004105) Methylthio-s-triazines (CHEMONTID:0004735) NA (NA) +0412_00159 C15H20O6 9.63 CC1=CC2C(C(C1=O)O)(C3(CC(C(C34CO4)O2)O)C)CO InChI=1S/C15H20O6/c1-7-3-9-14(5-16,11(19)10(7)18)13(2)4-8(17)12(21-9)15(13)6-20-15/h3,8-9,11-12,16-17,19H,4-6H2,1-2H3 LINOMUASTDIRTM-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Prenol lipids (CHEMONTID:0000259) Sesquiterpenoids (CHEMONTID:0001550) Trichothecenes (CHEMONTID:0001789) NA (NA) +0412_00160 C14H14NO4PS 9.715 CCOP(=S)(C1=CC=CC=C1)OC2=CC=C(C=C2)[N+](=O)[O-] InChI=1S/C14H14NO4PS/c1-2-18-20(21,14-6-4-3-5-7-14)19-13-10-8-12(9-11-13)15(16)17/h3-11H,2H2,1H3 AIGRXSNSLVJMEA-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Phenylphosphonothioates (CHEMONTID:0004766) Phenyl phenylphosphonothioates (CHEMONTID:0004767) NA (NA) +0412_00161 C14H17N2O4PS 9.715 CCOP(=S)(OCC)OC1=NN(C(=O)C=C1)C2=CC=CC=C2 InChI=1S/C14H17N2O4PS/c1-3-18-21(22,19-4-2)20-13-10-11-14(17)16(15-13)12-8-6-5-7-9-12/h5-11H,3-4H2,1-2H3 CXJSOEPQXUCJSA-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Organic thiophosphoric acids and derivatives (CHEMONTID:0001303) Thiophosphoric acid esters (CHEMONTID:0001572) Aryl thiophosphates (CHEMONTID:0004623) NA (NA) +0412_00162 C18H28N2O3 9.735 CC1=CC=C(C=C1)C(C)NC(=O)C(C(C)C)NC(=O)OC(C)C InChI=1S/C18H28N2O3/c1-11(2)16(20-18(22)23-12(3)4)17(21)19-14(6)15-9-7-13(5)8-10-15/h7-12,14,16H,1-6H3,(H,19,21)(H,20,22) NWUWYYSKZYIQAE-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0412_00163 C12H16N3O3PS 9.785 CCOP(=S)(OCC)OC1=NN(C=N1)C2=CC=CC=C2 InChI=1S/C12H16N3O3PS/c1-3-16-19(20,17-4-2)18-12-13-10-15(14-12)11-8-6-5-7-9-11/h5-10H,3-4H2,1-2H3 AMFGTOFWMRQMEM-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Azoles (CHEMONTID:0000436) Triazoles (CHEMONTID:0000099) Phenyltriazoles (CHEMONTID:0002183) Phenyl-1,2,4-triazoles (CHEMONTID:0003314) +0412_00164 C10H20NO5PS2 9.84 CCOC(=O)N(C)C(=O)CSP(=S)(OCC)OCC InChI=1S/C10H20NO5PS2/c1-5-14-10(13)11(4)9(12)8-19-17(18,15-6-2)16-7-3/h5-8H2,1-4H3 KLGMSAOQDHLCOS-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Organic dithiophosphoric acids and derivatives (CHEMONTID:0003385) Dithiophosphate O-esters (CHEMONTID:0004164) NA (NA) NA (NA) +0412_00165 C13H24N4O3S 9.87 CCCCC1=C(N=C(N=C1OS(=O)(=O)N(C)C)NCC)C InChI=1S/C13H24N4O3S/c1-6-8-9-11-10(3)15-13(14-7-2)16-12(11)20-21(18,19)17(4)5/h6-9H2,1-5H3,(H,14,15,16) DSKJPMWIHSOYEA-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Diazines (CHEMONTID:0001346) Pyrimidines and pyrimidine derivatives (CHEMONTID:0000075) Aminopyrimidines and derivatives (CHEMONTID:0001262) NA (NA) +0412_00166 C18H22O5 9.87 CC1CCCC(=O)CCCC=CC2=C(C(=CC(=C2)O)O)C(=O)O1 InChI=1S/C18H22O5/c1-12-6-5-9-14(19)8-4-2-3-7-13-10-15(20)11-16(21)17(13)18(22)23-12/h3,7,10-12,20-21H,2,4-6,8-9H2,1H3 MBMQEIFVQACCCH-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Macrolides and analogues (CHEMONTID:0000147) Zearalenones (CHEMONTID:0001788) NA (NA) NA (NA) +0412_00167 C12H16N3O3PS2 9.92 CCOP(=S)(OCC)SCN1C(=O)C2=CC=CC=C2N=N1 InChI=1S/C12H16N3O3PS2/c1-3-17-19(20,18-4-2)21-9-15-12(16)10-7-5-6-8-11(10)13-14-15/h5-8H,3-4,9H2,1-2H3 RQVGAIADHNPSME-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Benzo-1,2,3-triazines (CHEMONTID:0004659) Benzotriazine organothiophosphates (CHEMONTID:0004660) NA (NA) NA (NA) +0412_00168 C8H19O2PS2 9.93 CCCSP(=O)(OCC)SCCC InChI=1S/C8H19O2PS2/c1-4-7-12-11(9,10-6-3)13-8-5-2/h4-8H2,1-3H3 VJYFKVYYMZPMAB-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organophosphorus compounds (CHEMONTID:0000400) Organothiophosphorus compounds (CHEMONTID:0001438) NA (NA) NA (NA) NA (NA) +0412_00169 C8H10NO5PS 9.96 COP(=S)(OC)OC1=CC=C(C=C1)[N+](=O)[O-] InChI=1S/C8H10NO5PS/c1-12-15(16,13-2)14-8-5-3-7(4-6-8)9(10)11/h3-6H,1-2H3 RLBIQVVOMOPOHC-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Organic thiophosphoric acids and derivatives (CHEMONTID:0001303) Thiophosphoric acid esters (CHEMONTID:0001572) Aryl thiophosphates (CHEMONTID:0004623) Phenyl thiophosphates (CHEMONTID:0004748) +0412_00170 C15H23NO 9.965 CC(C)N(CC1=CC=CC=C1)C(=O)C(C)(C)C InChI=1S/C15H23NO/c1-12(2)16(14(17)15(3,4)5)11-13-9-7-6-8-10-13/h6-10,12H,11H2,1-5H3 RJKCKKDSSSRYCB-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) NA (NA) NA (NA) NA (NA) +0412_00171 C13H22NO3PS 9.995 CCOP(=O)(NC(C)C)OC1=CC(=C(C=C1)SC)C InChI=1S/C13H22NO3PS/c1-6-16-18(15,14-10(2)3)17-12-7-8-13(19-5)11(4)9-12/h7-10H,6H2,1-5H3,(H,14,15) ZCJPOPBZHLUFHF-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Phenoxy compounds (CHEMONTID:0004742) NA (NA) NA (NA) +0412_00172 C22H28N2O2 9.995 CCC1=CC=C(C=C1)C(=O)NN(C(=O)C2=CC(=CC(=C2)C)C)C(C)(C)C InChI=1S/C22H28N2O2/c1-7-17-8-10-18(11-9-17)20(25)23-24(22(4,5)6)21(26)19-13-15(2)12-16(3)14-19/h8-14H,7H2,1-6H3,(H,23,25) QYPNKSZPJQQLRK-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Benzoic acids and derivatives (CHEMONTID:0000176) NA (NA) NA (NA) +0412_00173 C14H13N3 10.035 CC#CC1=NC(=NC(=C1)C)NC2=CC=CC=C2 InChI=1S/C14H13N3/c1-3-7-13-10-11(2)15-14(17-13)16-12-8-5-4-6-9-12/h4-6,8-10H,1-2H3,(H,15,16,17) CIFWZNRJIBNXRE-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Aniline and substituted anilines (CHEMONTID:0000284) NA (NA) NA (NA) diff --git a/processed_data/0412/0412_rtdata_isomeric_success.tsv b/processed_data/0412/0412_rtdata_isomeric_success.tsv new file mode 100644 index 000000000..1e02c443b --- /dev/null +++ b/processed_data/0412/0412_rtdata_isomeric_success.tsv @@ -0,0 +1,174 @@ +id name formula rt smiles.std inchi.std inchikey.std classyfire.kingdom classyfire.superclass classyfire.class classyfire.subclass classyfire.level5 classyfire.level6 comment +0412_00001 C4H10NO3PS 1.585 CC(=O)NP(=O)(OC)SC InChI=1S/C4H10NO3PS/c1-4(6)5-9(7,8-2)10-3/h1-3H3,(H,5,6,7) YASYVMFAVPKPKE-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organophosphorus compounds (CHEMONTID:0000400) Organothiophosphorus compounds (CHEMONTID:0001438) NA (NA) NA (NA) NA (NA) +0412_00002 C6H12N2O3 1.58 CN(C)NC(=O)CCC(=O)O InChI=1S/C6H12N2O3/c1-8(2)7-5(9)3-4-6(10)11/h3-4H2,1-2H3,(H,7,9)(H,10,11) NOQGZXFMHARMLW-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Fatty Acyls (CHEMONTID:0003909) Fatty acids and conjugates (CHEMONTID:0000262) Straight chain fatty acids (CHEMONTID:0000333) NA (NA) +0412_00003 C2H8NO2PS 1.58 COP(=O)(N)SC InChI=1S/C2H8NO2PS/c1-5-6(3,4)7-2/h1-2H3,(H2,3,4) NNKVPIKMPCQWCG-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organophosphorus compounds (CHEMONTID:0000400) Organothiophosphorus compounds (CHEMONTID:0001438) Phosphoramidothioic-acid-O,S-diesters (CHEMONTID:0004665) NA (NA) NA (NA) +0412_00004 C10H11N5O 1.58 CC1=NNC(=O)N(C1)/N=C\C2=CN=CC=C2 InChI=1S/C10H11N5O/c1-8-7-15(10(16)14-13-8)12-6-9-3-2-4-11-5-9/h2-6H,7H2,1H3,(H,14,16)/b12-6- QHMTXANCGGJZRX-SDQBBNPISA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Triazines (CHEMONTID:0000098) 1,2,4-triazines (CHEMONTID:0004107) NA (NA) NA (NA) +0412_00005 C5H12NO4PS 1.795 CNC(=O)CSP(=O)(OC)OC InChI=1S/C5H12NO4PS/c1-6-5(7)4-12-11(8,9-2)10-3/h4H2,1-3H3,(H,6,7) PZXOQEXFMJCDPG-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Carboxylic acid derivatives (CHEMONTID:0001093) Carboxylic acid amides (CHEMONTID:0000475) Secondary carboxylic acid amides (CHEMONTID:0001663) +0412_00006 C12H17O4PS2 10.06 CCOC(=O)C(C1=CC=CC=C1)SP(=S)(OC)OC InChI=1S/C12H17O4PS2/c1-4-16-12(13)11(10-8-6-5-7-9-10)19-17(18,14-2)15-3/h5-9,11H,4H2,1-3H3 XAMUDJHXFNRLCY-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) NA (NA) NA (NA) NA (NA) +0412_00007 C8H20O5P2S2 10.07 CCOP(=S)(OCC)OP(=S)(OCC)OCC InChI=1S/C8H20O5P2S2/c1-5-9-14(16,10-6-2)13-15(17,11-7-3)12-8-4/h5-8H2,1-4H3 XIUROWKZWPIAIB-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Organic thiophosphoric acids and derivatives (CHEMONTID:0001303) Thiophosphoric acid esters (CHEMONTID:0001572) NA (NA) NA (NA) +0412_00008 C18H19NO4 10.1 CC1=CC=CC=C1OCC2=CC=CC=C2/C(=N/OC)/C(=O)OC InChI=1S/C18H19NO4/c1-13-8-4-7-11-16(13)23-12-14-9-5-6-10-15(14)17(19-22-3)18(20)21-2/h4-11H,12H2,1-3H3/b19-17- ZOTBXTZVPHCKPN-ZPHPHTNESA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Phenol ethers (CHEMONTID:0002341) NA (NA) NA (NA) NA (NA) +0412_00009 C9H19NOS 10.145 CCCN(CCC)C(=O)SCC InChI=1S/C9H19NOS/c1-4-7-10(8-5-2)9(11)12-6-3/h4-8H2,1-3H3 GUVLYNGULCJVDO-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organosulfur compounds (CHEMONTID:0000004) Thiocarbonyl compounds (CHEMONTID:0001198) Thiocarbamic acid derivatives (CHEMONTID:0001368) NA (NA) NA (NA) +0412_00010 C22H18N2O4 10.185 CC1(C(=O)N(C(=O)O1)NC2=CC=CC=C2)C3=CC=C(C=C3)OC4=CC=CC=C4 InChI=1S/C22H18N2O4/c1-22(16-12-14-19(15-13-16)27-18-10-6-3-7-11-18)20(25)24(21(26)28-22)23-17-8-4-2-5-9-17/h2-15,23H,1H3 PCCSBWNGDMYFCW-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Diphenylethers (CHEMONTID:0004155) NA (NA) NA (NA) +0412_00011 C22H28O5 10.31 CC1=C(C(=O)C[C@@H]1OC(=O)[C@@H]2[C@H](C2(C)C)/C=C(\C)/C(=O)OC)C/C=C\C=C InChI=1S/C22H28O5/c1-7-8-9-10-15-14(3)18(12-17(15)23)27-21(25)19-16(22(19,4)5)11-13(2)20(24)26-6/h7-9,11,16,18-19H,1,10,12H2,2-6H3/b9-8-,13-11+/t16-,18+,19+/m1/s1 VJFUPGQZSXIULQ-XIGJTORUSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Fatty Acyls (CHEMONTID:0003909) Fatty acid esters (CHEMONTID:0000324) Pyrethroids (CHEMONTID:0001461) Pyrethrins (CHEMONTID:0001724) +0412_00012 C12H15N2O3PS 10.195 CCOP(=S)(OCC)OC1=NC2=CC=CC=C2N=C1 InChI=1S/C12H15N2O3PS/c1-3-15-18(19,16-4-2)17-12-9-13-10-7-5-6-8-11(10)14-12/h5-9H,3-4H2,1-2H3 JYQUHIFYBATCCY-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Diazanaphthalenes (CHEMONTID:0004788) Benzodiazines (CHEMONTID:0004789) Quinoxalines (CHEMONTID:0000486) NA (NA) +0412_00013 C20H23NO3 10.215 CC1=C(C(=CC=C1)C)N(C(C)C(=O)OC)C(=O)CC2=CC=CC=C2 InChI=1S/C20H23NO3/c1-14-9-8-10-15(2)19(14)21(16(3)20(23)24-4)18(22)13-17-11-6-5-7-12-17/h5-12,16H,13H2,1-4H3 CJPQIRJHIZUAQP-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0412_00014 C10H17N2O4PS 10.22 CCC1=NC(=CC(=N1)OP(=S)(OC)OC)OCC InChI=1S/C10H17N2O4PS/c1-5-8-11-9(15-6-2)7-10(12-8)16-17(18,13-3)14-4/h7H,5-6H2,1-4H3 FGIWFCGDPUIBEZ-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Organic thiophosphoric acids and derivatives (CHEMONTID:0001303) Thiophosphoric acid esters (CHEMONTID:0001572) Aryl thiophosphates (CHEMONTID:0004623) Pyrimidinyl phosphorothioates (CHEMONTID:0004771) +0412_00015 C14H21NO3 10.225 CC1=CC(=C(O1)C)C(=O)N(C2CCCCC2)OC InChI=1S/C14H21NO3/c1-10-9-13(11(2)18-10)14(16)15(17-3)12-7-5-4-6-8-12/h9,12H,4-8H2,1-3H3 QTDRLOKFLJJHTG-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Furans (CHEMONTID:0000076) Furoic acid and derivatives (CHEMONTID:0004758) Furan-3-carboxylic acid and derivatives (CHEMONTID:0004759) NA (NA) +0412_00016 C12H21N2O3PS 10.235 CCOP(=S)(OCC)OC1=NC(=NC(=C1)C)C(C)C InChI=1S/C12H21N2O3PS/c1-6-15-18(19,16-7-2)17-11-8-10(5)13-12(14-11)9(3)4/h8-9H,6-7H2,1-5H3 FHIVAFMUCKRCQO-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Organic thiophosphoric acids and derivatives (CHEMONTID:0001303) Thiophosphoric acid esters (CHEMONTID:0001572) Aryl thiophosphates (CHEMONTID:0004623) Pyrimidinyl phosphorothioates (CHEMONTID:0004771) +0412_00017 C10H15O3PS2 10.25 CC1=C(C=CC(=C1)OP(=S)(OC)OC)SC InChI=1S/C10H15O3PS2/c1-8-7-9(5-6-10(8)16-4)13-14(15,11-2)12-3/h5-7H,1-4H3 PNVJTZOFSHSLTO-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Organic thiophosphoric acids and derivatives (CHEMONTID:0001303) Thiophosphoric acid esters (CHEMONTID:0001572) Aryl thiophosphates (CHEMONTID:0004623) Phenyl thiophosphates (CHEMONTID:0004748) +0412_00018 C14H15N3 10.28 CC1=CC(=NC(=N1)NC2=CC=CC=C2)C3CC3 InChI=1S/C14H15N3/c1-10-9-13(11-7-8-11)17-14(15-10)16-12-5-3-2-4-6-12/h2-6,9,11H,7-8H2,1H3,(H,15,16,17) HAORKNGNJCEJBX-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Aniline and substituted anilines (CHEMONTID:0000284) NA (NA) NA (NA) +0412_00019 C41H65NO10 10.27 CC[C@H]1CCC[C@@H]([C@H](C(=O)C2=C[C@H]3[C@@H]4C[C@@H](C[C@H]4C=C[C@H]3[C@@H]2CC(=O)O1)O[C@H]5[C@@H]([C@@H]([C@H]([C@@H](O5)C)OC)OC)OC)C)O[C@H]6CC[C@@H]([C@H](O6)C)N(C)C InChI=1S/C41H65NO10/c1-10-26-12-11-13-34(52-36-17-16-33(42(5)6)23(3)48-36)22(2)37(44)32-20-30-28(31(32)21-35(43)50-26)15-14-25-18-27(19-29(25)30)51-41-40(47-9)39(46-8)38(45-7)24(4)49-41/h14-15,20,22-31,33-34,36,38-41H,10-13,16-19,21H2,1-9H3/t22-,23-,24+,25-,26+,27-,28-,29-,30-,31+,33+,34+,36+,38+,39-,40-,41+/m1/s1 SRJQTHAZUNRMPR-UYQKXTDMSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbohydrates and carbohydrate conjugates (CHEMONTID:0000011) Aminosaccharides (CHEMONTID:0003305) Aminoglycosides (CHEMONTID:0000282) +0412_00020 C17H27NO3S 10.47 CCC/C(=N/OCC)/C1=C(CC(CC1=O)C2CCCSC2)O InChI=1S/C17H27NO3S/c1-3-6-14(18-21-4-2)17-15(19)9-13(10-16(17)20)12-7-5-8-22-11-12/h12-13,19H,3-11H2,1-2H3/b18-14- GGWHBJGBERXSLL-JXAWBTAJSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbonyl compounds (CHEMONTID:0001831) Ketones (CHEMONTID:0000118) Cyclic ketones (CHEMONTID:0003487) +0412_00021 C20H23N3O2 10.32 CC(C)(C)C(C(N1C=NC=N1)OC2=CC=C(C=C2)C3=CC=CC=C3)O InChI=1S/C20H23N3O2/c1-20(2,3)18(24)19(23-14-21-13-22-23)25-17-11-9-16(10-12-17)15-7-5-4-6-8-15/h4-14,18-19,24H,1-3H3 VGPIBGGRCVEHQZ-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Biphenyls and derivatives (CHEMONTID:0000041) NA (NA) NA (NA) +0412_00022 C11H20N3O3PS 10.32 CCN(CC)C1=NC(=CC(=N1)OP(=S)(OC)OC)C InChI=1S/C11H20N3O3PS/c1-6-14(7-2)11-12-9(3)8-10(13-11)17-18(19,15-4)16-5/h8H,6-7H2,1-5H3 QHOQHJPRIBSPCY-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Organic thiophosphoric acids and derivatives (CHEMONTID:0001303) Thiophosphoric acid esters (CHEMONTID:0001572) Aryl thiophosphates (CHEMONTID:0004623) Pyrimidinyl phosphorothioates (CHEMONTID:0004771) +0412_00023 C23H22O6 10.335 CC(=C)[C@H]1CC2=C(O1)C=CC3=C2O[C@@H]4COC5=CC(=C(C=C5[C@@H]4C3=O)OC)OC InChI=1S/C23H22O6/c1-11(2)16-8-14-15(28-16)6-5-12-22(24)21-13-7-18(25-3)19(26-4)9-17(13)27-10-20(21)29-23(12)14/h5-7,9,16,20-21H,1,8,10H2,2-4H3/t16-,20-,21+/m1/s1 JUVIOZPCNVVQFO-HBGVWJBISA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Isoflavonoids (CHEMONTID:0002506) Rotenoids (CHEMONTID:0001607) Rotenones (CHEMONTID:0003528) NA (NA) +0412_00024 C14H20N3O5PS 10.39 CCOC(=O)C1=CN2C(=CC(=N2)OP(=S)(OCC)OCC)N=C1C InChI=1S/C14H20N3O5PS/c1-5-19-14(18)11-9-17-12(15-10(11)4)8-13(16-17)22-23(24,20-6-2)21-7-3/h8-9H,5-7H2,1-4H3 JOOMJVFZQRQWKR-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Organic thiophosphoric acids and derivatives (CHEMONTID:0001303) Thiophosphoric acid esters (CHEMONTID:0001572) Aryl thiophosphates (CHEMONTID:0004623) NA (NA) +0412_00025 C8H19O2PS3 10.43 CCOP(=S)(OCC)SCCSCC InChI=1S/C8H19O2PS3/c1-4-9-11(12,10-5-2)14-8-7-13-6-3/h4-8H2,1-3H3 DOFZAZXDOSGAJZ-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Organic dithiophosphoric acids and derivatives (CHEMONTID:0003385) Dithiophosphate O-esters (CHEMONTID:0004164) NA (NA) NA (NA) +0412_00026 C10H23O2PS2 10.46 CCC(C)SP(=O)(OCC)SC(C)CC InChI=1S/C10H23O2PS2/c1-6-9(4)14-13(11,12-8-3)15-10(5)7-2/h9-10H,6-8H2,1-5H3 KXRPCFINVWWFHQ-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organophosphorus compounds (CHEMONTID:0000400) Organothiophosphorus compounds (CHEMONTID:0001438) NA (NA) NA (NA) NA (NA) +0412_00027 C11H21NOS 10.57 CCN(C1CCCCC1)C(=O)SCC InChI=1S/C11H21NOS/c1-3-12(11(13)14-4-2)10-8-6-5-7-9-10/h10H,3-9H2,1-2H3 DFCAFRGABIXSDS-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organosulfur compounds (CHEMONTID:0000004) Thiocarbonyl compounds (CHEMONTID:0001198) Thiocarbamic acid derivatives (CHEMONTID:0001368) NA (NA) NA (NA) +0412_00028 C14H21NOS 10.635 CCCN(CCC)C(=O)SCC1=CC=CC=C1 InChI=1S/C14H21NOS/c1-3-10-15(11-4-2)14(16)17-12-13-8-6-5-7-9-13/h5-9H,3-4,10-12H2,1-2H3 NQLVQOSNDJXLKG-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) NA (NA) NA (NA) NA (NA) +0412_00029 C18H26N2O5S 10.64 CCCCOC(=O)N(C)SN(C)C(=O)OC1=CC=CC2=C1OC(C2)(C)C InChI=1S/C18H26N2O5S/c1-6-7-11-23-16(21)19(4)26-20(5)17(22)24-14-10-8-9-13-12-18(2,3)25-15(13)14/h8-10H,6-7,11-12H2,1-5H3 HAWJXYBZNNRMNO-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Coumarans (CHEMONTID:0004189) NA (NA) NA (NA) NA (NA) +0412_00030 C19H25NO4 10.68 CC(=CC1C(C1(C)C)C(=O)OCN2C(=O)C3=C(C2=O)CCCC3)C InChI=1S/C19H25NO4/c1-11(2)9-14-15(19(14,3)4)18(23)24-10-20-16(21)12-7-5-6-8-13(12)17(20)22/h9,14-15H,5-8,10H2,1-4H3 CXBMCYHAMVGWJQ-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Isoindoles and derivatives (CHEMONTID:0001819) Isoindolines (CHEMONTID:0002496) Isoindolones (CHEMONTID:0001820) NA (NA) +0412_00031 C16H23N3OS 10.695 CC(C)N1C(=NC(C)(C)C)SCN(C1=O)C2=CC=CC=C2 InChI=1S/C16H23N3OS/c1-12(2)19-14(17-16(3,4)5)21-11-18(15(19)20)13-9-7-6-8-10-13/h6-10,12H,11H2,1-5H3 PRLVTUNWOQKEAI-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Thiadiazinanes (CHEMONTID:0003094) NA (NA) NA (NA) NA (NA) +0412_00032 C13H24N3O3PS 10.725 CCN(CC)C1=NC(=CC(=N1)OP(=S)(OCC)OCC)C InChI=1S/C13H24N3O3PS/c1-6-16(7-2)13-14-11(5)10-12(15-13)19-20(21,17-8-3)18-9-4/h10H,6-9H2,1-5H3 TZBPRYIIJAJUOY-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Organic thiophosphoric acids and derivatives (CHEMONTID:0001303) Thiophosphoric acid esters (CHEMONTID:0001572) Aryl thiophosphates (CHEMONTID:0004623) Pyrimidinyl phosphorothioates (CHEMONTID:0004771) +0412_00033 C17H29NO3S 10.73 CCC/C(=N/OCC)/C1=C(CC(CC1=O)CC(C)SCC)O InChI=1S/C17H29NO3S/c1-5-8-14(18-21-6-2)17-15(19)10-13(11-16(17)20)9-12(4)22-7-3/h12-13,19H,5-11H2,1-4H3/b18-14- CSPPKDPQLUUTND-JXAWBTAJSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbonyl compounds (CHEMONTID:0001831) Ketones (CHEMONTID:0000118) Cyclic ketones (CHEMONTID:0003487) +0412_00034 C19H26O3 10.76 CC1=C(C(=O)CC1OC(=O)[C@@H]2[C@H](C2(C)C)C=C(C)C)CC=C InChI=1S/C19H26O3/c1-7-8-13-12(4)16(10-15(13)20)22-18(21)17-14(9-11(2)3)19(17,5)6/h7,9,14,16-17H,1,8,10H2,2-6H3/t14-,16?,17+/m1/s1 ZCVAOQKBXKSDMS-AQYZNVCMSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Fatty Acyls (CHEMONTID:0003909) Fatty acid esters (CHEMONTID:0000324) Pyrethroids (CHEMONTID:0001461) NA (NA) +0412_00035 C9H22O4P2S4 10.775 CCOP(=S)(OCC)SCSP(=S)(OCC)OCC InChI=1S/C9H22O4P2S4/c1-5-10-14(16,11-6-2)18-9-19-15(17,12-7-3)13-8-4/h5-9H2,1-4H3 RIZMRRKBZQXFOY-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Organic dithiophosphoric acids and derivatives (CHEMONTID:0003385) Dithiophosphate O-esters (CHEMONTID:0004164) NA (NA) NA (NA) +0412_00036 C19H30O5 10.795 CCCCOCCOCCOCC1=CC2=C(C=C1CCC)OCO2 InChI=1S/C19H30O5/c1-3-5-7-20-8-9-21-10-11-22-14-17-13-19-18(23-15-24-19)12-16(17)6-4-2/h12-13H,3-11,14-15H2,1-2H3 FIPWRIJSWJWJAI-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Benzodioxoles (CHEMONTID:0000296) NA (NA) NA (NA) NA (NA) +0412_00037 C20H32N2O3S 11.1 CCCCN(CCCC)SN(C)C(=O)OC1=CC=CC2=C1OC(C2)(C)C InChI=1S/C20H32N2O3S/c1-6-8-13-22(14-9-7-2)26-21(5)19(23)24-17-12-10-11-16-15-20(3,4)25-18(16)17/h10-12H,6-9,13-15H2,1-5H3 JLQUFIHWVLZVTJ-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Coumarans (CHEMONTID:0004189) NA (NA) NA (NA) NA (NA) +0412_00038 C20H19NO3 10.905 CC(COC1=CC=C(C=C1)OC2=CC=CC=C2)OC3=CC=CC=N3 InChI=1S/C20H19NO3/c1-16(23-20-9-5-6-14-21-20)15-22-17-10-12-19(13-11-17)24-18-7-3-2-4-8-18/h2-14,16H,15H2,1H3 NHDHVHZZCFYRSB-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Diphenylethers (CHEMONTID:0004155) NA (NA) NA (NA) +0412_00039 C23H30O4 10.93 CC1=CC(=C(C(=C1)C)C2=C(C3(CCCC3)OC2=O)OC(=O)CC(C)(C)C)C InChI=1S/C23H30O4/c1-14-11-15(2)18(16(3)12-14)19-20(26-17(24)13-22(4,5)6)23(27-21(19)25)9-7-8-10-23/h11-12H,7-10,13H2,1-6H3 GOLXNESZZPUPJE-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Fatty Acyls (CHEMONTID:0003909) Fatty acid esters (CHEMONTID:0000324) NA (NA) NA (NA) +0412_00040 C19H26O4S 10.95 CC(C)(C)C1=CC=C(C=C1)OC2CCCCC2OS(=O)OCC#C InChI=1S/C19H26O4S/c1-5-14-21-24(20)23-18-9-7-6-8-17(18)22-16-12-10-15(11-13-16)19(2,3)4/h1,10-13,17-18H,6-9,14H2,2-4H3 ZYHMJXZULPZUED-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Phenylpropanes (CHEMONTID:0002811) NA (NA) NA (NA) +0412_00041 C12H19O2PS3 10.985 CCCSP(=S)(OCC)OC1=CC=C(C=C1)SC InChI=1S/C12H19O2PS3/c1-4-10-18-15(16,13-5-2)14-11-6-8-12(17-3)9-7-11/h6-9H,4-5,10H2,1-3H3 JXHJNEJVUNHLKO-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Phenoxy compounds (CHEMONTID:0004742) NA (NA) NA (NA) +0412_00042 C23H32N2OS 11.01 CC(C)C1=CC(=CC(=C1NC(=S)NC(C)(C)C)C(C)C)OC2=CC=CC=C2 InChI=1S/C23H32N2OS/c1-15(2)19-13-18(26-17-11-9-8-10-12-17)14-20(16(3)4)21(19)24-22(27)25-23(5,6)7/h8-16H,1-7H3,(H2,24,25,27) WOWBFOBYOAGEEA-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Diphenylethers (CHEMONTID:0004155) NA (NA) NA (NA) +0412_00043 C22H23NO3 11.01 CC1(C(C1(C)C)C(=O)OC(C#N)C2=CC(=CC=C2)OC3=CC=CC=C3)C InChI=1S/C22H23NO3/c1-21(2)19(22(21,3)4)20(24)26-18(14-23)15-9-8-12-17(13-15)25-16-10-6-5-7-11-16/h5-13,18-19H,1-4H3 XQUXKZZNEFRCAW-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Diphenylethers (CHEMONTID:0004155) NA (NA) NA (NA) +0412_00044 C21H28O3 11.035 CC1=C(C(=O)C[C@@H]1OC(=O)[C@@H]2[C@H](C2(C)C)C=C(C)C)C/C=C\C=C InChI=1S/C21H28O3/c1-7-8-9-10-15-14(4)18(12-17(15)22)24-20(23)19-16(11-13(2)3)21(19,5)6/h7-9,11,16,18-19H,1,10,12H2,2-6H3/b9-8-/t16-,18+,19+/m1/s1 ROVGZAWFACYCSP-VUMXUWRFSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Fatty Acyls (CHEMONTID:0003909) Fatty acid esters (CHEMONTID:0000324) Pyrethroids (CHEMONTID:0001461) Pyrethrins (CHEMONTID:0001724) +0412_00045 C13H19N3O4 11.075 CCC(CC)NC1=C(C=C(C(=C1[N+](=O)[O-])C)C)[N+](=O)[O-] InChI=1S/C13H19N3O4/c1-5-10(6-2)14-12-11(15(17)18)7-8(3)9(4)13(12)16(19)20/h7,10,14H,5-6H2,1-4H3 CHIFOSRWCNZCFN-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Aniline and substituted anilines (CHEMONTID:0000284) Dinitroanilines (CHEMONTID:0003968) NA (NA) +0412_00046 C24H27N3O4 11.22 CC1=NN(C(=C1/C=N\OCC2=CC=C(C=C2)C(=O)OC(C)(C)C)OC3=CC=CC=C3)C InChI=1S/C24H27N3O4/c1-17-21(22(27(5)26-17)30-20-9-7-6-8-10-20)15-25-29-16-18-11-13-19(14-12-18)23(28)31-24(2,3)4/h6-15H,16H2,1-5H3/b25-15- YYJNOYZRYGDPNH-MYYYXRDXSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Ethers (CHEMONTID:0000254) Diarylethers (CHEMONTID:0002463) NA (NA) +0412_00047 C25H28O3 11.73 CCOC1=CC=C(C=C1)C(C)(C)COCC2=CC(=CC=C2)OC3=CC=CC=C3 InChI=1S/C25H28O3/c1-4-27-22-15-13-21(14-16-22)25(2,3)19-26-18-20-9-8-12-24(17-20)28-23-10-6-5-7-11-23/h5-17H,4,18-19H2,1-3H3 YREQHYQNNWYQCJ-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Diphenylethers (CHEMONTID:0004155) NA (NA) NA (NA) +0412_00048 C20H22N2O 11.805 CC(C)(C)C1=CC=C(C=C1)CCOC2=NC=NC3=CC=CC=C32 InChI=1S/C20H22N2O/c1-20(2,3)16-10-8-15(9-11-16)12-13-23-19-17-6-4-5-7-18(17)21-14-22-19/h4-11,14H,12-13H2,1-3H3 DMYHGDXADUDKCQ-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Diazanaphthalenes (CHEMONTID:0004788) Benzodiazines (CHEMONTID:0004789) Quinazolines (CHEMONTID:0000485) NA (NA) +0412_00049 C49H75NO13 11.925 CC[C@H](C)[C@@H]1[C@H](C=C[C@@]2(O1)C[C@@H]3C[C@H](O2)C/C=C(/[C@H]([C@H](/C=C/C=C/4\CO[C@H]5[C@@]4([C@@H](C=C([C@H]5O)C)C(=O)O3)O)C)O[C@H]6C[C@@H]([C@H]([C@@H](O6)C)O[C@H]7C[C@@H]([C@H]([C@@H](O7)C)NC)OC)OC)\C)C InChI=1S/C49H75NO13/c1-12-26(2)44-29(5)18-19-48(63-44)24-35-21-34(62-48)17-16-28(4)43(27(3)14-13-15-33-25-56-46-42(51)30(6)20-36(47(52)59-35)49(33,46)53)60-40-23-38(55-11)45(32(8)58-40)61-39-22-37(54-10)41(50-9)31(7)57-39/h13-16,18-20,26-27,29,31-32,34-46,50-51,53H,12,17,21-25H2,1-11H3/b14-13+,28-16+,33-15+/t26-,27-,29-,31-,32-,34+,35-,36-,37-,38-,39-,40-,41-,42+,43-,44+,45-,46+,48+,49+/m0/s1 CXEGAUYXQAKHKJ-NSBHKLITSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbohydrates and carbohydrate conjugates (CHEMONTID:0000011) Aminosaccharides (CHEMONTID:0003305) Aminoglycosides (CHEMONTID:0000282) +0412_00050 C21H21O4P 11.94 CC1=CC=C(C=C1)OP(=O)(OC2=CC=C(C=C2)C)OC3=CC=C(C=C3)C InChI=1S/C21H21O4P/c1-16-4-10-19(11-5-16)23-26(22,24-20-12-6-17(2)7-13-20)25-21-14-8-18(3)9-15-21/h4-15H,1-3H3 BOSMZFBHAYFUBJ-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Organic phosphoric acids and derivatives (CHEMONTID:0000402) Phosphate esters (CHEMONTID:0000408) Aryl phosphates (CHEMONTID:0004616) Aryl phosphotriesters (CHEMONTID:0004619) +0412_00051 C7H14N2O3S 3.055 CC(C)(/C=N\OC(=O)NC)S(=O)C InChI=1S/C7H14N2O3S/c1-7(2,13(4)11)5-9-12-6(10)8-3/h5H,1-4H3,(H,8,10)/b9-5- BXPMAGSOWXBZHS-UITAMQMPSA-N Organic compounds (CHEMONTID:0000000) Organic nitrogen compounds (CHEMONTID:0004707) Organonitrogen compounds (CHEMONTID:0000278) Oxime carbamates (CHEMONTID:0004752) NA (NA) NA (NA) +0412_00052 C7H14N2O3S 3.055 CC(/C(=N\OC(=O)NC)/C)S(=O)C InChI=1S/C7H14N2O3S/c1-5(6(2)13(4)11)9-12-7(10)8-3/h6H,1-4H3,(H,8,10)/b9-5- RCTCYOQIGNPQJH-UITAMQMPSA-N Organic compounds (CHEMONTID:0000000) Organic nitrogen compounds (CHEMONTID:0004707) Organonitrogen compounds (CHEMONTID:0000278) Oxime carbamates (CHEMONTID:0004752) NA (NA) NA (NA) +0412_00053 C9H20N2O2 5.165 CCCOC(=O)NCCCN(C)C InChI=1S/C9H20N2O2/c1-4-8-13-9(12)10-6-5-7-11(2)3/h4-8H2,1-3H3,(H,10,12) WZZLDXDUQPOXNW-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Carbamic acids and derivatives (CHEMONTID:0000318) +0412_00054 C4H5NO2 5.67 CC1=CC(=O)NO1 InChI=1S/C4H5NO2/c1-3-2-4(6)5-7-3/h2H,1H3,(H,5,6) KGVPNLBXJKTABS-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Azoles (CHEMONTID:0000436) Isoxazoles (CHEMONTID:0000081) NA (NA) NA (NA) +0412_00055 C7H13N3O3S 5.755 CNC(=O)O/N=C(\C(=O)N(C)C)/SC InChI=1S/C7H13N3O3S/c1-8-7(12)13-9-5(14-4)6(11)10(2)3/h1-4H3,(H,8,12)/b9-5+ KZAUOCCYDRDERY-WEVVVXLNSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Carboxylic acid derivatives (CHEMONTID:0001093) Carboxylic acid amides (CHEMONTID:0000475) Tertiary carboxylic acid amides (CHEMONTID:0001664) +0412_00056 C6H15O4PS2 6.04 CCS(=O)CCSP(=O)(OC)OC InChI=1S/C6H15O4PS2/c1-4-13(8)6-5-12-11(7,9-2)10-3/h4-6H2,1-3H3 PMCVMORKVPSKHZ-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organosulfur compounds (CHEMONTID:0000004) Sulfoxides (CHEMONTID:0000491) NA (NA) NA (NA) NA (NA) +0412_00057 C5H10N2O2S 6.055 C/C(=N/OC(=O)NC)/SC InChI=1S/C5H10N2O2S/c1-4(10-3)7-9-5(8)6-2/h1-3H3,(H,6,8)/b7-4- UHXUZOCRWCRNSJ-DAXSKMNVSA-N Organic compounds (CHEMONTID:0000000) Organosulfur compounds (CHEMONTID:0000004) Sulfenyl compounds (CHEMONTID:0003260) NA (NA) NA (NA) NA (NA) +0412_00058 C6H15O5PS2 6.135 CCS(=O)(=O)CCSP(=O)(OC)OC InChI=1S/C6H15O5PS2/c1-4-14(8,9)6-5-13-12(7,10-2)11-3/h4-6H2,1-3H3 PZIRJMYRYORVIT-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organosulfur compounds (CHEMONTID:0000004) Sulfonyls (CHEMONTID:0001157) Sulfones (CHEMONTID:0000505) NA (NA) NA (NA) +0412_00059 C9H18N2O3S 6.31 CC(C)(C)/C(=N\OC(=O)NC)/CS(=O)C InChI=1S/C9H18N2O3S/c1-9(2,3)7(6-15(5)13)11-14-8(12)10-4/h6H2,1-5H3,(H,10,12)/b11-7- NLMRMVVMKCKWFL-XFFZJAGNSA-N Organic compounds (CHEMONTID:0000000) Organic nitrogen compounds (CHEMONTID:0004707) Organonitrogen compounds (CHEMONTID:0000278) Oxime carbamates (CHEMONTID:0004752) NA (NA) NA (NA) +0412_00060 C9H9N3O2 6.3 COC(=O)NC1=NC2=CC=CC=C2N1 InChI=1S/C9H9N3O2/c1-14-9(13)12-8-10-6-4-2-3-5-7(6)11-8/h2-5H,1H3,(H2,10,11,12,13) TWFZGCMQGLPBSX-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Benzimidazoles (CHEMONTID:0000294) 2-benzimidazolylcarbamic acid esters (CHEMONTID:0004711) NA (NA) NA (NA) +0412_00061 C12H11N 6.3 C1=CC=C(C=C1)NC2=CC=CC=C2 InChI=1S/C12H11N/c1-3-7-11(8-4-1)13-12-9-5-2-6-10-12/h1-10,13H DMBHHRLKUKUOEG-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Aniline and substituted anilines (CHEMONTID:0000284) NA (NA) NA (NA) +0412_00062 C7H14NO5P 6.575 C/C(=C\C(=O)NC)/OP(=O)(OC)OC InChI=1S/C7H14NO5P/c1-6(5-7(9)8-2)13-14(10,11-3)12-4/h5H,1-4H3,(H,8,9)/b6-5+ KRTSDMXIXPKRQR-AATRIKPKSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Organic phosphoric acids and derivatives (CHEMONTID:0000402) Phosphate esters (CHEMONTID:0000408) Alkyl phosphates (CHEMONTID:0003457) Dialkyl phosphates (CHEMONTID:0003459) +0412_00063 C8H16NO5P 6.635 C/C(=C\C(=O)N(C)C)/OP(=O)(OC)OC InChI=1S/C8H16NO5P/c1-7(6-8(10)9(2)3)14-15(11,12-4)13-5/h6H,1-5H3/b7-6+ VEENJGZXVHKXNB-VOTSOKGWSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Organic phosphoric acids and derivatives (CHEMONTID:0000402) Phosphate esters (CHEMONTID:0000408) Alkyl phosphates (CHEMONTID:0003457) Dialkyl phosphates (CHEMONTID:0003459) +0412_00064 C13H15N3O3 6.79 CC(C)C1(C(=O)NC(=N1)C2=C(C=CC=N2)C(=O)O)C InChI=1S/C13H15N3O3/c1-7(2)13(3)12(19)15-10(16-13)9-8(11(17)18)5-4-6-14-9/h4-7H,1-3H3,(H,17,18)(H,15,16,19) CLQMBPJKHLGMQK-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0412_00065 C10H15OPS2 6.8 CCOP(=S)(CC)SC1=CC=CC=C1 InChI=1S/C10H15OPS2/c1-3-11-12(13,4-2)14-10-8-6-5-7-9-10/h5-9H,3-4H2,1-2H3 KVGLBTYUCJYMND-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) NA (NA) NA (NA) NA (NA) +0412_00066 C9H18N2O4S 6.925 CC(C)(C)/C(=N\OC(=O)NC)/CS(=O)(=O)C InChI=1S/C9H18N2O4S/c1-9(2,3)7(6-16(5,13)14)11-15-8(12)10-4/h6H2,1-5H3,(H,10,12)/b11-7- PZOIECHFNQBYRT-XFFZJAGNSA-N Organic compounds (CHEMONTID:0000000) Organic nitrogen compounds (CHEMONTID:0004707) Organonitrogen compounds (CHEMONTID:0000278) Oxime carbamates (CHEMONTID:0004752) NA (NA) NA (NA) +0412_00067 C10H7N3S 6.96 C1=CC=C2C(=C1)NC(=N2)C3=CSC=N3 InChI=1S/C10H7N3S/c1-2-4-8-7(3-1)12-10(13-8)9-5-14-6-11-9/h1-6H,(H,12,13) WJCNZQLZVWNLKY-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Benzimidazoles (CHEMONTID:0000294) NA (NA) NA (NA) NA (NA) +0412_00068 C11H15NO4S 6.955 CC1=CC(=CC(=C1S(=O)(=O)C)C)OC(=O)NC InChI=1S/C11H15NO4S/c1-7-5-9(16-11(13)12-3)6-8(2)10(7)17(4,14)15/h5-6H,1-4H3,(H,12,13) RJBJMKAMQIOAML-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Phenyl methylcarbamates (CHEMONTID:0004640) NA (NA) NA (NA) +0412_00069 C11H15NO4S 7.005 CCS(=O)(=O)CC1=CC=CC=C1OC(=O)NC InChI=1S/C11H15NO4S/c1-3-17(14,15)8-9-6-4-5-7-10(9)16-11(13)12-2/h4-7H,3,8H2,1-2H3,(H,12,13) IOPTXXRNXCPJGO-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Phenyl methylcarbamates (CHEMONTID:0004640) NA (NA) NA (NA) +0412_00070 C11H15NO3S 7.09 CCS(=O)CC1=CC=CC=C1OC(=O)NC InChI=1S/C11H15NO3S/c1-3-16(14)8-9-6-4-5-7-10(9)15-11(13)12-2/h4-7H,3,8H2,1-2H3,(H,12,13) OMOLDRXZKFFGJI-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Phenyl methylcarbamates (CHEMONTID:0004640) NA (NA) NA (NA) +0412_00071 C11H15NO3S 7.09 CC1=CC(=CC(=C1S(=O)C)C)OC(=O)NC InChI=1S/C11H15NO3S/c1-7-5-9(15-11(13)12-3)6-8(2)10(7)16(4)14/h5-6H,1-4H3,(H,12,13) FNCMBMZOZQAWJA-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Phenyl methylcarbamates (CHEMONTID:0004640) NA (NA) NA (NA) +0412_00072 C12H15NO4 7.105 CC1(C(C2=C(O1)C(=CC=C2)OC(=O)NC)O)C InChI=1S/C12H15NO4/c1-12(2)10(14)7-5-4-6-8(9(7)17-12)16-11(15)13-3/h4-6,10,14H,1-3H3,(H,13,15) RHSUJRQZTQNSLL-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Coumarans (CHEMONTID:0004189) NA (NA) NA (NA) NA (NA) +0412_00073 C8H18NO4PS2 7.105 CC(C(=O)NC)SCCSP(=O)(OC)OC InChI=1S/C8H18NO4PS2/c1-7(8(10)9-2)15-5-6-16-14(11,12-3)13-4/h7H,5-6H2,1-4H3,(H,9,10) LESVOLZBIFDZGS-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Carboxylic acid derivatives (CHEMONTID:0001093) Carboxylic acid amides (CHEMONTID:0000475) Secondary carboxylic acid amides (CHEMONTID:0001663) +0412_00074 C5H12NO3PS2 7.18 CNC(=O)CSP(=S)(OC)OC InChI=1S/C5H12NO3PS2/c1-6-5(7)4-12-10(11,8-2)9-3/h4H2,1-3H3,(H,6,7) MCWXGJITAZMZEV-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Organic dithiophosphoric acids and derivatives (CHEMONTID:0003385) Dithiophosphate O-esters (CHEMONTID:0004164) NA (NA) NA (NA) +0412_00075 C10H10N4O 7.23 CC1=NN=C(C(=O)N1N)C2=CC=CC=C2 InChI=1S/C10H10N4O/c1-7-12-13-9(10(15)14(7)11)8-5-3-2-4-6-8/h2-6H,11H2,1H3 VHCNQEUWZYOAEV-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Triazines (CHEMONTID:0000098) 1,2,4-triazines (CHEMONTID:0004107) NA (NA) NA (NA) +0412_00076 C9H21O2PS3 7.2 CCOP(=S)(OCC)SCSC(C)(C)C InChI=1S/C9H21O2PS3/c1-6-10-12(13,11-7-2)15-8-14-9(3,4)5/h6-8H2,1-5H3 XLNZEKHULJKQBA-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Organic dithiophosphoric acids and derivatives (CHEMONTID:0003385) Dithiophosphate O-esters (CHEMONTID:0004164) NA (NA) NA (NA) +0412_00077 C7H14N2O4S 7.365 CC(C)(/C=N\OC(=O)NC)S(=O)(=O)C InChI=1S/C7H14N2O4S/c1-7(2,14(4,11)12)5-9-13-6(10)8-3/h5H,1-4H3,(H,8,10)/b9-5- YRRKLBAKDXSTNC-UITAMQMPSA-N Organic compounds (CHEMONTID:0000000) Organic nitrogen compounds (CHEMONTID:0004707) Organonitrogen compounds (CHEMONTID:0000278) Oxime carbamates (CHEMONTID:0004752) NA (NA) NA (NA) +0412_00078 C7H14N2O4S 7.365 CC(/C(=N\OC(=O)NC)/C)S(=O)(=O)C InChI=1S/C7H14N2O4S/c1-5(6(2)14(4,11)12)9-13-7(10)8-3/h6H,1-4H3,(H,8,10)/b9-5- CTJBHIROCMPUKL-UITAMQMPSA-N Organic compounds (CHEMONTID:0000000) Organic nitrogen compounds (CHEMONTID:0004707) Organonitrogen compounds (CHEMONTID:0000278) Oxime carbamates (CHEMONTID:0004752) NA (NA) NA (NA) +0412_00079 C34H59NO14 7.455 CCCC[C@@H](C)[C@H]([C@H](C[C@@H](C)CCCCCC[C@H](C[C@@H]([C@H](C)N)O)O)OC(=O)C[C@@H](CC(=O)O)C(=O)O)OC(=O)C[C@@H](CC(=O)O)C(=O)O InChI=1S/C34H59NO14/c1-5-6-12-21(3)32(49-31(43)18-24(34(46)47)16-29(40)41)27(48-30(42)17-23(33(44)45)15-28(38)39)14-20(2)11-9-7-8-10-13-25(36)19-26(37)22(4)35/h20-27,32,36-37H,5-19,35H2,1-4H3,(H,38,39)(H,40,41)(H,44,45)(H,46,47)/t20-,21+,22-,23+,24+,25+,26-,27-,32+/m0/s1 UXDPXZQHTDAXOZ-STOIETHLSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Fumonisins (CHEMONTID:0001792) NA (NA) NA (NA) +0412_00080 C7H13O6P 7.655 C/C(=C\C(=O)OC)/OP(=O)(OC)OC InChI=1S/C7H13O6P/c1-6(5-7(8)10-2)13-14(9,11-3)12-4/h5H,1-4H3/b6-5+ GEPDYQSQVLXLEU-AATRIKPKSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Fatty Acyls (CHEMONTID:0003909) Fatty acid esters (CHEMONTID:0000324) NA (NA) NA (NA) +0412_00081 C17H14O7 7.805 COC1=C2C3=C(C(=O)OCC3)C(=O)OC2=C4[C@@H]5CCO[C@@H]5OC4=C1 InChI=1S/C17H14O7/c1-20-9-6-10-12(8-3-5-22-17(8)23-10)14-11(9)7-2-4-21-15(18)13(7)16(19)24-14/h6,8,17H,2-5H2,1H3/t8-,17+/m0/s1 WPCVRWVBBXIRMA-WNWIJWBNSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Coumarins and derivatives (CHEMONTID:0000145) Furanocoumarins (CHEMONTID:0000358) Angular furanocoumarins (CHEMONTID:0002568) Aflatoxins (CHEMONTID:0000149) +0412_00082 C11H15N3O2 7.905 CNC(=O)OC1=CC=CC(=C1)N=CN(C)C InChI=1S/C11H15N3O2/c1-12-11(15)16-10-6-4-5-9(7-10)13-8-14(2)3/h4-8H,1-3H3,(H,12,15) RMFNNCGOSPBBAD-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Phenyl methylcarbamates (CHEMONTID:0004640) NA (NA) NA (NA) +0412_00083 C11H18N4O2 7.905 CC1=C(N=C(N=C1OC(=O)N(C)C)N(C)C)C InChI=1S/C11H18N4O2/c1-7-8(2)12-10(14(3)4)13-9(7)17-11(16)15(5)6/h1-6H3 YFGYUFNIOHWBOB-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic nitrogen compounds (CHEMONTID:0004707) Organonitrogen compounds (CHEMONTID:0000278) Amines (CHEMONTID:0002449) Tertiary amines (CHEMONTID:0002452) Tertiary alkylarylamines (CHEMONTID:0002454) +0412_00084 C15H24NO4PS 7.91 CCOP(=S)(NC(C)C)OC1=CC=CC=C1C(=O)OC(C)C InChI=1S/C15H24NO4PS/c1-6-18-21(22,16-11(2)3)20-14-10-8-7-9-13(14)15(17)19-12(4)5/h7-12H,6H2,1-5H3,(H,16,22) HOQADATXFBOEGG-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Benzoic acids and derivatives (CHEMONTID:0000176) Benzoic acid esters (CHEMONTID:0001350) NA (NA) +0412_00085 C7H14N2O2S 7.89 CC(C)(/C=N\OC(=O)NC)SC InChI=1S/C7H14N2O2S/c1-7(2,12-4)5-9-11-6(10)8-3/h5H,1-4H3,(H,8,10)/b9-5- QGLZXHRNAYXIBU-UITAMQMPSA-N Organic compounds (CHEMONTID:0000000) Organic nitrogen compounds (CHEMONTID:0004707) Organonitrogen compounds (CHEMONTID:0000278) Oxime carbamates (CHEMONTID:0004752) NA (NA) NA (NA) +0412_00086 C7H14N2O2S 7.89 CC(C(=NOC(=O)NC)C)SC InChI=1S/C7H14N2O2S/c1-5(6(2)12-4)9-11-7(10)8-3/h6H,1-4H3,(H,8,10) SFNPDDSJBGRXLW-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic nitrogen compounds (CHEMONTID:0004707) Organonitrogen compounds (CHEMONTID:0000278) Oxime carbamates (CHEMONTID:0004752) NA (NA) NA (NA) +0412_00087 C17H12O7 8 COC1=C2C3=C(C(=O)OCC3)C(=O)OC2=C4C5C=COC5OC4=C1 InChI=1S/C17H12O7/c1-20-9-6-10-12(8-3-5-22-17(8)23-10)14-11(9)7-2-4-21-15(18)13(7)16(19)24-14/h3,5-6,8,17H,2,4H2,1H3 XWIYFDMXXLINPU-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Coumarins and derivatives (CHEMONTID:0000145) Furanocoumarins (CHEMONTID:0000358) Angular furanocoumarins (CHEMONTID:0002568) Aflatoxins (CHEMONTID:0000149) +0412_00088 C14H18N2O4 8.04 CC1=C(C(=CC=C1)C)N(C(=O)COC)N2CCOC2=O InChI=1S/C14H18N2O4/c1-10-5-4-6-11(2)13(10)16(12(17)9-19-3)15-7-8-20-14(15)18/h4-6H,7-9H2,1-3H3 UWVQIROCRJWDKL-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Anilides (CHEMONTID:0000285) NA (NA) NA (NA) +0412_00089 C15H18N6O6S 8.01 CN(C)C(=O)C1=C(N=CC=C1)S(=O)(=O)NC(=O)NC2=NC(=CC(=N2)OC)OC InChI=1S/C15H18N6O6S/c1-21(2)13(22)9-6-5-7-16-12(9)28(24,25)20-15(23)19-14-17-10(26-3)8-11(18-14)27-4/h5-8H,1-4H3,(H2,17,18,19,20,23) RTCOGUMHFFWOJV-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Pyridines and derivatives (CHEMONTID:0000089) Pyridinesulfonamides (CHEMONTID:0001861) NA (NA) NA (NA) +0412_00090 C6H12NO4PS2 8.065 CN(C=O)C(=O)CSP(=S)(OC)OC InChI=1S/C6H12NO4PS2/c1-7(5-8)6(9)4-14-12(13,10-2)11-3/h5H,4H2,1-3H3 AIKKULXCBHRFOS-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Carboxylic acid derivatives (CHEMONTID:0001093) Carboxylic acid imides (CHEMONTID:0001657) N-substituted carboxylic acid imides (CHEMONTID:0001658) +0412_00091 C8H10NO6P 8.115 COP(=O)(OC)OC1=CC=C(C=C1)[N+](=O)[O-] InChI=1S/C8H10NO6P/c1-13-16(12,14-2)15-8-5-3-7(4-6-8)9(10)11/h3-6H,1-2H3 BAFQDKPJKOLXFZ-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Nitrobenzenes (CHEMONTID:0000036) NA (NA) NA (NA) +0412_00092 C15H19N5O7S 8.14 COCCOC1=CC=CC=C1S(=O)(=O)NC(=O)NC2=NC(=NC(=N2)OC)OC InChI=1S/C15H19N5O7S/c1-24-8-9-27-10-6-4-5-7-11(10)28(22,23)20-13(21)16-12-17-14(25-2)19-15(18-12)26-3/h4-7H,8-9H2,1-3H3,(H2,16,17,18,19,20,21) WMLPCIHUFDKWJU-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Benzenesulfonamides (CHEMONTID:0000031) NA (NA) NA (NA) +0412_00093 C9H18N2O2S 8.205 CC(C)(C)C(=NOC(=O)NC)CSC InChI=1S/C9H18N2O2S/c1-9(2,3)7(6-14-5)11-13-8(12)10-4/h6H2,1-5H3,(H,10,12) FZSVSABTBYGOQH-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboximidic acids and derivatives (CHEMONTID:0002285) NA (NA) NA (NA) NA (NA) +0412_00094 C10H12N2O3S 8.26 CC(C)N1C(=O)C2=CC=CC=C2NS1(=O)=O InChI=1S/C10H12N2O3S/c1-7(2)12-10(13)8-5-3-4-6-9(8)11-16(12,14)15/h3-7,11H,1-2H3 ZOMSMJKLGFBRBS-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) NA (NA) NA (NA) NA (NA) NA (NA) +0412_00095 C17H14O6 8.26 COC1=C2C3=C(C(=O)CC3)C(=O)OC2=C4[C@@H]5CCO[C@@H]5OC4=C1 InChI=1S/C17H14O6/c1-20-10-6-11-14(8-4-5-21-17(8)22-11)15-13(10)7-2-3-9(18)12(7)16(19)23-15/h6,8,17H,2-5H2,1H3/t8-,17+/m0/s1 WWSYXEZEXMQWHT-WNWIJWBNSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Coumarins and derivatives (CHEMONTID:0000145) Furanocoumarins (CHEMONTID:0000358) Angular furanocoumarins (CHEMONTID:0002568) Aflatoxins (CHEMONTID:0000149) +0412_00096 C12H14N4O4S2 8.315 COC(=O)NC(=S)NC1=CC=CC=C1NC(=S)NC(=O)OC InChI=1S/C12H14N4O4S2/c1-19-11(17)15-9(21)13-7-5-3-4-6-8(7)14-10(22)16-12(18)20-2/h3-6H,1-2H3,(H2,13,15,17,21)(H2,14,16,18,22) QGHREAKMXXNCOA-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) NA (NA) NA (NA) NA (NA) +0412_00097 C12H13N5O6S2 8.32 CC1=NC(=NC(=N1)OC)NC(=O)NS(=O)(=O)C2=C(SC=C2)C(=O)OC InChI=1S/C12H13N5O6S2/c1-6-13-10(16-12(14-6)23-3)15-11(19)17-25(20,21)7-4-5-24-8(7)9(18)22-2/h4-5H,1-3H3,(H2,13,14,15,16,17,19) AHTPATJNIAFOLR-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Thiophenes (CHEMONTID:0000097) Thiophene carboxylic acids and derivatives (CHEMONTID:0002017) NA (NA) NA (NA) +0412_00098 C22H32O8 8.345 CC1=C[C@@H]2[C@](C[C@@H]1OC(=O)CC(C)C)([C@]3([C@@H]([C@H]([C@H]([C@@]34CO4)O2)O)O)C)COC(=O)C InChI=1S/C22H32O8/c1-11(2)6-16(24)29-14-8-21(9-27-13(4)23)15(7-12(14)3)30-19-17(25)18(26)20(21,5)22(19)10-28-22/h7,11,14-15,17-19,25-26H,6,8-10H2,1-5H3/t14-,15+,17+,18+,19+,20+,21+,22-/m0/s1 PNKLMTPXERFKEN-MLXHEQMXSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Prenol lipids (CHEMONTID:0000259) Sesquiterpenoids (CHEMONTID:0001550) Trichothecenes (CHEMONTID:0001789) NA (NA) +0412_00099 C11H15NO3 8.36 CC(C)OC1=CC=CC=C1OC(=O)NC InChI=1S/C11H15NO3/c1-8(2)14-9-6-4-5-7-10(9)15-11(13)12-3/h4-8H,1-3H3,(H,12,13) ISRUGXGCCGIOQO-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Phenol ethers (CHEMONTID:0002341) NA (NA) NA (NA) NA (NA) +0412_00100 C11H13NO4 8.405 CC1(OC2=C(O1)C(=CC=C2)OC(=O)NC)C InChI=1S/C11H13NO4/c1-11(2)15-8-6-4-5-7(9(8)16-11)14-10(13)12-3/h4-6H,1-3H3,(H,12,13) XEGGRYVFLWGFHI-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Benzodioxoles (CHEMONTID:0000296) NA (NA) NA (NA) NA (NA) +0412_00101 C12H15NO3 8.415 CC1(CC2=C(O1)C(=CC=C2)OC(=O)NC)C InChI=1S/C12H15NO3/c1-12(2)7-8-5-4-6-9(10(8)16-12)15-11(14)13-3/h4-6H,7H2,1-3H3,(H,13,14) DUEPRVBVGDRKAG-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Coumarans (CHEMONTID:0004189) NA (NA) NA (NA) NA (NA) +0412_00102 C8H14N4OS 8.415 CC(C)(C)C1=NN=C(N(C1=O)N)SC InChI=1S/C8H14N4OS/c1-8(2,3)5-6(13)12(9)7(14-4)11-10-5/h9H2,1-4H3 FOXFZRUHNHCZPX-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organosulfur compounds (CHEMONTID:0000004) Thioethers (CHEMONTID:0001202) Aryl thioethers (CHEMONTID:0004631) NA (NA) NA (NA) +0412_00103 C14H15N5O6S 8.425 CC1=NC(=NC(=N1)OC)NC(=O)NS(=O)(=O)C2=CC=CC=C2C(=O)OC InChI=1S/C14H15N5O6S/c1-8-15-12(18-14(16-8)25-3)17-13(21)19-26(22,23)10-7-5-4-6-9(10)11(20)24-2/h4-7H,1-3H3,(H2,15,16,17,18,19,21) RSMUVYRMZCOLBH-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Benzoic acids and derivatives (CHEMONTID:0000176) Benzoic acid esters (CHEMONTID:0001350) NA (NA) +0412_00104 C17H12O6 8.44 COC1=C2C3=C(C(=O)CC3)C(=O)OC2=C4[C@@H]5C=CO[C@@H]5OC4=C1 InChI=1S/C17H12O6/c1-20-10-6-11-14(8-4-5-21-17(8)22-11)15-13(10)7-2-3-9(18)12(7)16(19)23-15/h4-6,8,17H,2-3H2,1H3/t8-,17+/m0/s1 OQIQSTLJSLGHID-WNWIJWBNSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Coumarins and derivatives (CHEMONTID:0000145) Furanocoumarins (CHEMONTID:0000358) Angular furanocoumarins (CHEMONTID:0002568) Aflatoxins (CHEMONTID:0000149) +0412_00105 C13H22NO4PS 8.44 CCOP(=O)(NC(C)C)OC1=CC(=C(C=C1)S(=O)C)C InChI=1S/C13H22NO4PS/c1-6-17-19(15,14-10(2)3)18-12-7-8-13(20(5)16)11(4)9-12/h7-10H,6H2,1-5H3,(H,14,15) LUQMWGMGWJEGAT-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Phenyl sulfoxides (CHEMONTID:0004632) NA (NA) NA (NA) +0412_00106 C7H17O2PS3 8.44 CCOP(=S)(OCC)SCSCC InChI=1S/C7H17O2PS3/c1-4-8-10(11,9-5-2)13-7-12-6-3/h4-7H2,1-3H3 BULVZWIRKLYCBC-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Organic dithiophosphoric acids and derivatives (CHEMONTID:0003385) Dithiophosphate O-esters (CHEMONTID:0004164) NA (NA) NA (NA) +0412_00107 C13H22NO5PS 8.51 CCOP(=O)(NC(C)C)OC1=CC(=C(C=C1)S(=O)(=O)C)C InChI=1S/C13H22NO5PS/c1-6-18-20(15,14-10(2)3)19-12-7-8-13(11(4)9-12)21(5,16)17/h7-10H,6H2,1-5H3,(H,14,15) LVNYJXIBJFXIRZ-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Benzenesulfonyl compounds (CHEMONTID:0004233) NA (NA) NA (NA) +0412_00108 C12H11NO2 8.605 CNC(=O)OC1=CC=CC2=CC=CC=C21 InChI=1S/C12H11NO2/c1-13-12(14)15-11-8-4-6-9-5-2-3-7-10(9)11/h2-8H,1H3,(H,13,14) CVXBEEMKQHEXEN-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Naphthalenes (CHEMONTID:0000023) NA (NA) NA (NA) NA (NA) +0412_00109 C10H13NO2 8.605 CC(C)OC(=O)NC1=CC=CC=C1 InChI=1S/C10H13NO2/c1-8(2)13-10(12)11-9-6-4-3-5-7-9/h3-8H,1-2H3,(H,11,12) VXPLXMJHHKHSOA-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Phenylcarbamic acid esters (CHEMONTID:0004714) NA (NA) NA (NA) +0412_00110 C8H15N5S 8.62 CC(C)NC1=NC(=NC(=N1)NC)SC InChI=1S/C8H15N5S/c1-5(2)10-7-11-6(9-3)12-8(13-7)14-4/h5H,1-4H3,(H2,9,10,11,12,13) HCRWJJJUKUVORR-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Triazines (CHEMONTID:0000098) 1,3,5-triazines (CHEMONTID:0004105) Methylthio-s-triazines (CHEMONTID:0004735) NA (NA) +0412_00111 C8H15N5S 8.62 CCNC1=NC(=NC(=N1)SC)NCC InChI=1S/C8H15N5S/c1-4-9-6-11-7(10-5-2)13-8(12-6)14-3/h4-5H2,1-3H3,(H2,9,10,11,12,13) MGLWZSOBALDPEK-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Triazines (CHEMONTID:0000098) 1,3,5-triazines (CHEMONTID:0004105) Methylthio-s-triazines (CHEMONTID:0004735) NA (NA) +0412_00112 C12H20N4O2 8.605 CN1C(=NC(=O)N(C1=O)C2CCCCC2)N(C)C InChI=1S/C12H20N4O2/c1-14(2)10-13-11(17)16(12(18)15(10)3)9-7-5-4-6-8-9/h9H,4-8H2,1-3H3 CAWXEEYDBZRFPE-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic nitrogen compounds (CHEMONTID:0004707) Organonitrogen compounds (CHEMONTID:0000278) Amines (CHEMONTID:0002449) Tertiary amines (CHEMONTID:0002452) Tertiary alkylarylamines (CHEMONTID:0002454) +0412_00113 C7H10N4O3 8.63 CCNC(=O)NC(=O)/C(=N\OC)/C#N InChI=1S/C7H10N4O3/c1-3-9-7(13)10-6(12)5(4-8)11-14-2/h3H2,1-2H3,(H2,9,10,12,13)/b11-5- XERJKGMBORTKEO-WZUFQYTHSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Organic carbonic acids and derivatives (CHEMONTID:0000364) Ureas (CHEMONTID:0000517) Ureides (CHEMONTID:0002022) N-acyl ureas (CHEMONTID:0002023) +0412_00114 C6H15O3PS2 8.74 CCSCCSP(=O)(OC)OC InChI=1S/C6H15O3PS2/c1-4-11-5-6-12-10(7,8-2)9-3/h4-6H2,1-3H3 WEBQKRLKWNIYKK-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organophosphorus compounds (CHEMONTID:0000400) Organothiophosphorus compounds (CHEMONTID:0001438) NA (NA) NA (NA) NA (NA) +0412_00115 C35H44O16 8.67 C/C=C(\C)/C(=O)O[C@H]1C[C@H]([C@]2(CO[C@@H]3[C@@H]2[C@]14CO[C@@]([C@H]4[C@]([C@@H]3O)(C)[C@@]56[C@@H]7C[C@H]([C@@]5(O6)C)[C@]8(C=CO[C@H]8O7)O)(C(=O)OC)O)C(=O)OC)OC(=O)C InChI=1S/C35H44O16/c1-8-15(2)24(38)49-18-12-19(48-16(3)36)32(26(39)43-6)13-46-21-22(32)31(18)14-47-34(42,27(40)44-7)25(31)29(4,23(21)37)35-20-11-17(30(35,5)51-35)33(41)9-10-45-28(33)50-20/h8-10,17-23,25,28,37,41-42H,11-14H2,1-7H3/b15-8+/t17-,18+,19-,20+,21-,22-,23-,25+,28+,29-,30+,31+,32+,33+,34+,35+/m1/s1 FTNJWQUOZFUQQJ-NDAWSKJSSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Prenol lipids (CHEMONTID:0000259) Triterpenoids (CHEMONTID:0001553) Limonoids (CHEMONTID:0002380) NA (NA) +0412_00116 C14H17N5O7S2 8.71 CCS(=O)(=O)C1=C(N=CC=C1)S(=O)(=O)NC(=O)NC2=NC(=CC(=N2)OC)OC InChI=1S/C14H17N5O7S2/c1-4-27(21,22)9-6-5-7-15-12(9)28(23,24)19-14(20)18-13-16-10(25-2)8-11(17-13)26-3/h5-8H,4H2,1-3H3,(H2,16,17,18,19,20) MEFOUWRMVYJCQC-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Pyridines and derivatives (CHEMONTID:0000089) Pyridinesulfonamides (CHEMONTID:0001861) NA (NA) NA (NA) +0412_00117 C15H14NO2PS 8.725 CCOP(=S)(C1=CC=CC=C1)OC2=CC=C(C=C2)C#N InChI=1S/C15H14NO2PS/c1-2-17-19(20,15-6-4-3-5-7-15)18-14-10-8-13(12-16)9-11-14/h3-11H,2H2,1H3 LRNJHZNPJSPMGK-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Phenylphosphonothioates (CHEMONTID:0004766) Phenyl phenylphosphonothioates (CHEMONTID:0004767) NA (NA) +0412_00118 C11H15NO2S 8.755 CCSCC1=CC=CC=C1OC(=O)NC InChI=1S/C11H15NO2S/c1-3-15-8-9-6-4-5-7-10(9)14-11(13)12-2/h4-7H,3,8H2,1-2H3,(H,12,13) HEZNVIYQEUHLNI-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Phenyl methylcarbamates (CHEMONTID:0004640) NA (NA) NA (NA) +0412_00119 C11H15NO2S 8.755 CC1=CC(=CC(=C1SC)C)OC(=O)NC InChI=1S/C11H15NO2S/c1-7-5-9(14-11(13)12-3)6-8(2)10(7)15-4/h5-6H,1-4H3,(H,12,13) YFBPRJGDJKVWAH-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Phenoxy compounds (CHEMONTID:0004742) NA (NA) NA (NA) +0412_00120 C9H18NO3PS2 8.81 CCC(C)SP(=O)(N1CCSC1=O)OCC InChI=1S/C9H18NO3PS2/c1-4-8(3)16-14(12,13-5-2)10-6-7-15-9(10)11/h8H,4-7H2,1-3H3 DUFVKSUJRWYZQP-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Azolidines (CHEMONTID:0002491) Thiazolidines (CHEMONTID:0000226) NA (NA) NA (NA) +0412_00121 C10H19N5O 8.88 CCNC1=NC(=NC(=N1)OC)NC(C)(C)C InChI=1S/C10H19N5O/c1-6-11-7-12-8(15-10(2,3)4)14-9(13-7)16-5/h6H2,1-5H3,(H2,11,12,13,14,15) BCQMBFHBDZVHKU-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Triazines (CHEMONTID:0000098) Aminotriazines (CHEMONTID:0001693) 1,3,5-triazine-2,4-diamines (CHEMONTID:0004734) NA (NA) +0412_00122 C10H18N4O4S3 8.88 C/C(=N/OC(=O)N(SN(C(=O)O/N=C(\SC)/C)C)C)/SC InChI=1S/C10H18N4O4S3/c1-7(19-5)11-17-9(15)13(3)21-14(4)10(16)18-12-8(2)20-6/h1-6H3/b11-7-,12-8- XDOTVMNBCQVZKG-OXAWKVHCSA-N Organic compounds (CHEMONTID:0000000) Organosulfur compounds (CHEMONTID:0000004) Sulfenyl compounds (CHEMONTID:0003260) NA (NA) NA (NA) NA (NA) +0412_00123 C8H19O4PS3 8.895 CCOP(=S)(OCC)SCCS(=O)(=O)CC InChI=1S/C8H19O4PS3/c1-4-11-13(14,12-5-2)15-7-8-16(9,10)6-3/h4-8H2,1-3H3 BKVJOVPVLOJPKJ-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Organic dithiophosphoric acids and derivatives (CHEMONTID:0003385) Dithiophosphate O-esters (CHEMONTID:0004164) NA (NA) NA (NA) +0412_00124 C8H19O3PS3 8.895 CCOP(=S)(OCC)SCCS(=O)CC InChI=1S/C8H19O3PS3/c1-4-10-12(13,11-5-2)14-7-8-15(9)6-3/h4-8H2,1-3H3 UPUGLJYNCXXUQV-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Organic dithiophosphoric acids and derivatives (CHEMONTID:0003385) Dithiophosphate O-esters (CHEMONTID:0004164) NA (NA) NA (NA) +0412_00125 C6H15O2PS3 8.94 CCSCCSP(=S)(OC)OC InChI=1S/C6H15O2PS3/c1-4-11-5-6-12-9(10,7-2)8-3/h4-6H2,1-3H3 OPASCBHCTNRLRM-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Organic dithiophosphoric acids and derivatives (CHEMONTID:0003385) Dithiophosphate O-esters (CHEMONTID:0004164) NA (NA) NA (NA) +0412_00126 C14H22NO4PS 8.98 CC(C)NP(=S)(OC)OC1=CC=CC=C1C(=O)OC(C)C InChI=1S/C14H22NO4PS/c1-10(2)15-20(21,17-5)19-13-9-7-6-8-12(13)14(16)18-11(3)4/h6-11H,1-5H3,(H,15,21) IXTOWLKEARFCCP-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Benzoic acids and derivatives (CHEMONTID:0000176) Benzoic acid esters (CHEMONTID:0001350) NA (NA) +0412_00127 C14H19NO 9.075 CCOC1=CC2=C(C=C1)NC(C=C2C)(C)C InChI=1S/C14H19NO/c1-5-16-11-6-7-13-12(8-11)10(2)9-14(3,4)15-13/h6-9,15H,5H2,1-4H3 DECIPOUIJURFOJ-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Quinolines and derivatives (CHEMONTID:0001253) Quinolones and derivatives (CHEMONTID:0000056) Hydroquinolones (CHEMONTID:0001716) NA (NA) +0412_00128 C11H16NO4PS 9.035 CC(C)OC(=O)C1=CC=CC=C1OP(=S)(N)OC InChI=1S/C11H16NO4PS/c1-8(2)15-11(13)9-6-4-5-7-10(9)16-17(12,18)14-3/h4-8H,1-3H3,(H2,12,18) YFVOXLJXJBQDEF-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Benzoic acids and derivatives (CHEMONTID:0000176) Benzoic acid esters (CHEMONTID:0001350) NA (NA) +0412_00129 C15H21NO4 9.04 CC1=C(C(=CC=C1)C)N(C(C)C(=O)OC)C(=O)COC InChI=1S/C15H21NO4/c1-10-7-6-8-11(2)14(10)16(13(17)9-19-4)12(3)15(18)20-5/h6-8,12H,9H2,1-5H3 ZQEIXNIJLIKNTD-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0412_00130 C15H21NO4 9.04 CC1=C(C(=CC=C1)C)N([C@H](C)C(=O)OC)C(=O)COC InChI=1S/C15H21NO4/c1-10-7-6-8-11(2)14(10)16(13(17)9-19-4)12(3)15(18)20-5/h6-8,12H,9H2,1-5H3/t12-/m1/s1 ZQEIXNIJLIKNTD-GFCCVEGCSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0412_00131 C19H23N3 9.09 CC1=CC(=C(C=C1)N=CN(C)C=NC2=C(C=C(C=C2)C)C)C InChI=1S/C19H23N3/c1-14-6-8-18(16(3)10-14)20-12-22(5)13-21-19-9-7-15(2)11-17(19)4/h6-13H,1-5H3 QXAITBQSYVNQDR-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Xylenes (CHEMONTID:0004208) m-Xylenes (CHEMONTID:0004209) NA (NA) +0412_00132 C11H17O4PS2 9.095 CCOP(=S)(OCC)OC1=CC=C(C=C1)S(=O)C InChI=1S/C11H17O4PS2/c1-4-13-16(17,14-5-2)15-10-6-8-11(9-7-10)18(3)12/h6-9H,4-5H2,1-3H3 XDNBJTQLKCIJBV-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Organic thiophosphoric acids and derivatives (CHEMONTID:0001303) Thiophosphoric acid esters (CHEMONTID:0001572) Aryl thiophosphates (CHEMONTID:0004623) Phenyl thiophosphates (CHEMONTID:0004748) +0412_00133 C13H18N2O2 9.11 C1CCC(CC1)N2C(=O)C3=C(CCC3)NC2=O InChI=1S/C13H18N2O2/c16-12-10-7-4-8-11(10)14-13(17)15(12)9-5-2-1-3-6-9/h9H,1-8H2,(H,14,17) ZTMKADLOSYKWCA-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Diazines (CHEMONTID:0001346) Pyrimidines and pyrimidine derivatives (CHEMONTID:0000075) Hydroxypyrimidines (CHEMONTID:0004161) NA (NA) +0412_00134 C12H18N2O 9.15 CC(C)C1=CC=C(C=C1)NC(=O)N(C)C InChI=1S/C12H18N2O/c1-9(2)10-5-7-11(8-6-10)13-12(15)14(3)4/h5-9H,1-4H3,(H,13,15) PUIYMUZLKQOUOZ-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) N-phenylureas (CHEMONTID:0001935) NA (NA) NA (NA) +0412_00135 C9H17N5S 9.175 CCNC1=NC(=NC(=N1)SC)NC(C)C InChI=1S/C9H17N5S/c1-5-10-7-12-8(11-6(2)3)14-9(13-7)15-4/h6H,5H2,1-4H3,(H2,10,11,12,13,14) RQVYBGPQFYCBGX-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Triazines (CHEMONTID:0000098) 1,3,5-triazines (CHEMONTID:0004105) Methylthio-s-triazines (CHEMONTID:0004735) NA (NA) +0412_00136 C10H6N2OS2 9.19 CC1=CC2=C(C=C1)N=C3C(=N2)SC(=O)S3 InChI=1S/C10H6N2OS2/c1-5-2-3-6-7(4-5)12-9-8(11-6)14-10(13)15-9/h2-4H,1H3 FBQQHUGEACOBDN-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Diazanaphthalenes (CHEMONTID:0004788) Benzodiazines (CHEMONTID:0004789) Quinoxalines (CHEMONTID:0000486) NA (NA) +0412_00137 C10H14NO5PS 9.21 CCOP(=S)(OCC)OC1=CC=C(C=C1)[N+](=O)[O-] InChI=1S/C10H14NO5PS/c1-3-14-17(18,15-4-2)16-10-7-5-9(6-8-10)11(12)13/h5-8H,3-4H2,1-2H3 LCCNCVORNKJIRZ-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Organic thiophosphoric acids and derivatives (CHEMONTID:0001303) Thiophosphoric acid esters (CHEMONTID:0001572) Aryl thiophosphates (CHEMONTID:0004623) Phenyl thiophosphates (CHEMONTID:0004748) +0412_00138 C14H18N2O7 9.22 CCC(C)C1=C(C(=CC(=C1)[N+](=O)[O-])[N+](=O)[O-])OC(=O)OC(C)C InChI=1S/C14H18N2O7/c1-5-9(4)11-6-10(15(18)19)7-12(16(20)21)13(11)23-14(17)22-8(2)3/h6-9H,5H2,1-4H3 HDWLUGYOLUHEMN-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Nitrobenzenes (CHEMONTID:0000036) NA (NA) NA (NA) +0412_00139 C14H21N3O4 9.23 CCC(C)NC1=C(C=C(C=C1[N+](=O)[O-])C(C)(C)C)[N+](=O)[O-] InChI=1S/C14H21N3O4/c1-6-9(2)15-13-11(16(18)19)7-10(14(3,4)5)8-12(13)17(20)21/h7-9,15H,6H2,1-5H3 SPNQRCTZKIBOAX-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Aniline and substituted anilines (CHEMONTID:0000284) Dinitroanilines (CHEMONTID:0003968) NA (NA) +0412_00140 C16H16N2O4 9.23 CCOC(=O)NC1=CC(=CC=C1)OC(=O)NC2=CC=CC=C2 InChI=1S/C16H16N2O4/c1-2-21-15(19)18-13-9-6-10-14(11-13)22-16(20)17-12-7-4-3-5-8-12/h3-11H,2H2,1H3,(H,17,20)(H,18,19) WZJZMXBKUWKXTQ-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Phenylcarbamic acid esters (CHEMONTID:0004714) NA (NA) NA (NA) +0412_00141 C16H16N2O4 9.23 CC1=CC(=CC=C1)NC(=O)OC2=CC=CC(=C2)NC(=O)OC InChI=1S/C16H16N2O4/c1-11-5-3-6-12(9-11)18-16(20)22-14-8-4-7-13(10-14)17-15(19)21-2/h3-10H,1-2H3,(H,17,19)(H,18,20) IDOWTHOLJBTAFI-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Phenylcarbamic acid esters (CHEMONTID:0004714) NA (NA) NA (NA) +0412_00142 C6H11N2O4PS3 9.26 COC1=NN(C(=O)S1)CSP(=S)(OC)OC InChI=1S/C6H11N2O4PS3/c1-10-5-7-8(6(9)16-5)4-15-13(14,11-2)12-3/h4H2,1-3H3 MEBQXILRKZHVCX-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Azoles (CHEMONTID:0000436) Thiadiazoles (CHEMONTID:0000093) 1,3,4-thiadiazol-3-yl-organothiophosphates (CHEMONTID:0004770) NA (NA) +0412_00143 C19H31N 9.285 CC(CC1=CC=C(C=C1)C(C)(C)C)CN2CCCCC2 InChI=1S/C19H31N/c1-16(15-20-12-6-5-7-13-20)14-17-8-10-18(11-9-17)19(2,3)4/h8-11,16H,5-7,12-15H2,1-4H3 MGNFYQILYYYUBS-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Phenylpropanes (CHEMONTID:0002811) NA (NA) NA (NA) +0412_00144 C16H18N4O7S 9.3 COC1=CC(=NC(=N1)NC(=O)NS(=O)(=O)CC2=CC=CC=C2C(=O)OC)OC InChI=1S/C16H18N4O7S/c1-25-12-8-13(26-2)18-15(17-12)19-16(22)20-28(23,24)9-10-6-4-5-7-11(10)14(21)27-3/h4-8H,9H2,1-3H3,(H2,17,18,19,20,22) XMQFTWRPUQYINF-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Benzoic acids and derivatives (CHEMONTID:0000176) Benzoic acid esters (CHEMONTID:0001350) NA (NA) +0412_00145 C24H34O9 9.3 CC1=C[C@@H]2[C@](C[C@@H]1OC(=O)CC(C)C)([C@]3([C@@H]([C@H]([C@H]([C@@]34CO4)O2)O)OC(=O)C)C)COC(=O)C InChI=1S/C24H34O9/c1-12(2)7-18(27)32-16-9-23(10-29-14(4)25)17(8-13(16)3)33-21-19(28)20(31-15(5)26)22(23,6)24(21)11-30-24/h8,12,16-17,19-21,28H,7,9-11H2,1-6H3/t16-,17+,19+,20+,21+,22+,23+,24-/m0/s1 BXFOFFBJRFZBQZ-QYWOHJEZSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Prenol lipids (CHEMONTID:0000259) Sesquiterpenoids (CHEMONTID:0001550) Trichothecenes (CHEMONTID:0001789) NA (NA) +0412_00146 C14H21NO4 9.37 CCOC1=C(C=C(C=C1)NC(=O)OC(C)C)OCC InChI=1S/C14H21NO4/c1-5-17-12-8-7-11(9-13(12)18-6-2)15-14(16)19-10(3)4/h7-10H,5-6H2,1-4H3,(H,15,16) LNJNFVJKDJYTEU-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Phenylcarbamic acid esters (CHEMONTID:0004714) NA (NA) NA (NA) +0412_00147 C20H33NO 9.375 C[C@@H]1CN(C[C@@H](O1)C)CC(C)CC2=CC=C(C=C2)C(C)(C)C InChI=1S/C20H33NO/c1-15(12-21-13-16(2)22-17(3)14-21)11-18-7-9-19(10-8-18)20(4,5)6/h7-10,15-17H,11-14H2,1-6H3/t15?,16-,17+ RYAUSSKQMZRMAI-ALOPSCKCSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Phenylpropanes (CHEMONTID:0002811) NA (NA) NA (NA) +0412_00148 C10H12N3O3PS2 9.385 COP(=S)(OC)SCN1C(=O)C2=CC=CC=C2N=N1 InChI=1S/C10H12N3O3PS2/c1-15-17(18,16-2)19-7-13-10(14)8-5-3-4-6-9(8)11-12-13/h3-6H,7H2,1-2H3 CJJOSEISRRTUQB-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Benzo-1,2,3-triazines (CHEMONTID:0004659) Benzotriazine organothiophosphates (CHEMONTID:0004660) NA (NA) NA (NA) +0412_00149 C17H19NO4 9.385 CCOC(=O)NCCOC1=CC=C(C=C1)OC2=CC=CC=C2 InChI=1S/C17H19NO4/c1-2-20-17(19)18-12-13-21-14-8-10-16(11-9-14)22-15-6-4-3-5-7-15/h3-11H,2,12-13H2,1H3,(H,18,19) HJUFTIJOISQSKQ-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Diphenylethers (CHEMONTID:0004155) NA (NA) NA (NA) +0412_00150 C17H19NO4 9.385 CC1=C(C(=CC=C1)C)N(C(C)C(=O)OC)C(=O)C2=CC=CO2 InChI=1S/C17H19NO4/c1-11-7-5-8-12(2)15(11)18(13(3)17(20)21-4)16(19)14-9-6-10-22-14/h5-10,13H,1-4H3 CIEXPHRYOLIQQD-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Anilides (CHEMONTID:0000285) Aromatic anilides (CHEMONTID:0004712) Furanilides (CHEMONTID:0004755) +0412_00151 C11H12NO4PS2 9.395 COP(=S)(OC)SCN1C(=O)C2=CC=CC=C2C1=O InChI=1S/C11H12NO4PS2/c1-15-17(18,16-2)19-7-12-10(13)8-5-3-4-6-9(8)11(12)14/h3-6H,7H2,1-2H3 LMNZTLDVJIUSHT-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Isoindoles and derivatives (CHEMONTID:0001819) Isoindolines (CHEMONTID:0002496) Isoindolones (CHEMONTID:0001820) Phthalimides (CHEMONTID:0004749) +0412_00152 C13H18O5S 9.42 CCOC1C(C2=C(O1)C=CC(=C2)OS(=O)(=O)C)(C)C InChI=1S/C13H18O5S/c1-5-16-12-13(2,3)10-8-9(18-19(4,14)15)6-7-11(10)17-12/h6-8,12H,5H2,1-4H3 IRCMYGHHKLLGHV-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Coumarans (CHEMONTID:0004189) NA (NA) NA (NA) NA (NA) +0412_00153 C12H17NO2 9.52 CC1=CC(=CC(=C1)OC(=O)NC)C(C)C InChI=1S/C12H17NO2/c1-8(2)10-5-9(3)6-11(7-10)15-12(14)13-4/h5-8H,1-4H3,(H,13,14) DTAPQAJKAFRNJB-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Phenyl methylcarbamates (CHEMONTID:0004640) NA (NA) NA (NA) +0412_00154 C18H35NO2 9.58 CCCN(CC)CC1COC2(O1)CCC(CC2)C(C)(C)C InChI=1S/C18H35NO2/c1-6-12-19(7-2)13-16-14-20-18(21-16)10-8-15(9-11-18)17(3,4)5/h15-16H,6-14H2,1-5H3 PUYXTUJWRLOUCW-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Ethers (CHEMONTID:0000254) Acetals (CHEMONTID:0001656) Ketals (CHEMONTID:0004472) +0412_00155 C12H13N3 9.595 CC1=CC(=NC(=N1)NC2=CC=CC=C2)C InChI=1S/C12H13N3/c1-9-8-10(2)14-12(13-9)15-11-6-4-3-5-7-11/h3-8H,1-2H3,(H,13,14,15) ZLIBICFPKPWGIZ-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Aniline and substituted anilines (CHEMONTID:0000284) NA (NA) NA (NA) +0412_00156 C10H19O6PS2 9.59 CCOC(=O)CC(C(=O)OCC)SP(=S)(OC)OC InChI=1S/C10H19O6PS2/c1-5-15-9(11)7-8(10(12)16-6-2)19-17(18,13-3)14-4/h8H,5-7H2,1-4H3 JXSJBGJIGXNWCI-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Fatty Acyls (CHEMONTID:0003909) Fatty acid esters (CHEMONTID:0000324) NA (NA) NA (NA) +0412_00157 C10H19N5S 9.65 CC(C)NC1=NC(=NC(=N1)SC)NC(C)C InChI=1S/C10H19N5S/c1-6(2)11-8-13-9(12-7(3)4)15-10(14-8)16-5/h6-7H,1-5H3,(H2,11,12,13,14,15) AAEVYOVXGOFMJO-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Triazines (CHEMONTID:0000098) 1,3,5-triazines (CHEMONTID:0004105) Methylthio-s-triazines (CHEMONTID:0004735) NA (NA) +0412_00158 C10H19N5S 9.65 CCNC1=NC(=NC(=N1)SC)NC(C)(C)C InChI=1S/C10H19N5S/c1-6-11-7-12-8(15-10(2,3)4)14-9(13-7)16-5/h6H2,1-5H3,(H2,11,12,13,14,15) IROINLKCQGIITA-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Triazines (CHEMONTID:0000098) 1,3,5-triazines (CHEMONTID:0004105) Methylthio-s-triazines (CHEMONTID:0004735) NA (NA) +0412_00159 C15H20O6 9.63 CC1=C[C@@H]2[C@]([C@@H](C1=O)O)([C@]3(C[C@H]([C@H]([C@@]34CO4)O2)O)C)CO InChI=1S/C15H20O6/c1-7-3-9-14(5-16,11(19)10(7)18)13(2)4-8(17)12(21-9)15(13)6-20-15/h3,8-9,11-12,16-17,19H,4-6H2,1-2H3/t8-,9-,11-,12-,13-,14-,15+/m1/s1 LINOMUASTDIRTM-QGRHZQQGSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Prenol lipids (CHEMONTID:0000259) Sesquiterpenoids (CHEMONTID:0001550) Trichothecenes (CHEMONTID:0001789) NA (NA) +0412_00160 C14H14NO4PS 9.715 CCOP(=S)(C1=CC=CC=C1)OC2=CC=C(C=C2)[N+](=O)[O-] InChI=1S/C14H14NO4PS/c1-2-18-20(21,14-6-4-3-5-7-14)19-13-10-8-12(9-11-13)15(16)17/h3-11H,2H2,1H3 AIGRXSNSLVJMEA-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Phenylphosphonothioates (CHEMONTID:0004766) Phenyl phenylphosphonothioates (CHEMONTID:0004767) NA (NA) +0412_00161 C14H17N2O4PS 9.715 CCOP(=S)(OCC)OC1=NN(C(=O)C=C1)C2=CC=CC=C2 InChI=1S/C14H17N2O4PS/c1-3-18-21(22,19-4-2)20-13-10-11-14(17)16(15-13)12-8-6-5-7-9-12/h5-11H,3-4H2,1-2H3 CXJSOEPQXUCJSA-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Organic thiophosphoric acids and derivatives (CHEMONTID:0001303) Thiophosphoric acid esters (CHEMONTID:0001572) Aryl thiophosphates (CHEMONTID:0004623) NA (NA) +0412_00162 C18H28N2O3 9.735 CC1=CC=C(C=C1)C(C)NC(=O)[C@H](C(C)C)NC(=O)OC(C)C InChI=1S/C18H28N2O3/c1-11(2)16(20-18(22)23-12(3)4)17(21)19-14(6)15-9-7-13(5)8-10-15/h7-12,14,16H,1-6H3,(H,19,21)(H,20,22)/t14?,16-/m0/s1 NWUWYYSKZYIQAE-WMCAAGNKSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Toluenes (CHEMONTID:0001091) NA (NA) NA (NA) +0412_00163 C12H16N3O3PS 9.785 CCOP(=S)(OCC)OC1=NN(C=N1)C2=CC=CC=C2 InChI=1S/C12H16N3O3PS/c1-3-16-19(20,17-4-2)18-12-13-10-15(14-12)11-8-6-5-7-9-11/h5-10H,3-4H2,1-2H3 AMFGTOFWMRQMEM-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Azoles (CHEMONTID:0000436) Triazoles (CHEMONTID:0000099) Phenyltriazoles (CHEMONTID:0002183) Phenyl-1,2,4-triazoles (CHEMONTID:0003314) +0412_00164 C10H20NO5PS2 9.84 CCOC(=O)N(C)C(=O)CSP(=S)(OCC)OCC InChI=1S/C10H20NO5PS2/c1-5-14-10(13)11(4)9(12)8-19-17(18,15-6-2)16-7-3/h5-8H2,1-4H3 KLGMSAOQDHLCOS-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Organic dithiophosphoric acids and derivatives (CHEMONTID:0003385) Dithiophosphate O-esters (CHEMONTID:0004164) NA (NA) NA (NA) +0412_00165 C13H24N4O3S 9.87 CCCCC1=C(N=C(N=C1OS(=O)(=O)N(C)C)NCC)C InChI=1S/C13H24N4O3S/c1-6-8-9-11-10(3)15-13(14-7-2)16-12(11)20-21(18,19)17(4)5/h6-9H2,1-5H3,(H,14,15,16) DSKJPMWIHSOYEA-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Diazines (CHEMONTID:0001346) Pyrimidines and pyrimidine derivatives (CHEMONTID:0000075) Aminopyrimidines and derivatives (CHEMONTID:0001262) NA (NA) +0412_00166 C18H22O5 9.87 C[C@H]1CCCC(=O)CCC/C=C/C2=C(C(=CC(=C2)O)O)C(=O)O1 InChI=1S/C18H22O5/c1-12-6-5-9-14(19)8-4-2-3-7-13-10-15(20)11-16(21)17(13)18(22)23-12/h3,7,10-12,20-21H,2,4-6,8-9H2,1H3/b7-3+/t12-/m0/s1 MBMQEIFVQACCCH-QBODLPLBSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Macrolides and analogues (CHEMONTID:0000147) Zearalenones (CHEMONTID:0001788) NA (NA) NA (NA) +0412_00167 C12H16N3O3PS2 9.92 CCOP(=S)(OCC)SCN1C(=O)C2=CC=CC=C2N=N1 InChI=1S/C12H16N3O3PS2/c1-3-17-19(20,18-4-2)21-9-15-12(16)10-7-5-6-8-11(10)13-14-15/h5-8H,3-4,9H2,1-2H3 RQVGAIADHNPSME-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Benzo-1,2,3-triazines (CHEMONTID:0004659) Benzotriazine organothiophosphates (CHEMONTID:0004660) NA (NA) NA (NA) +0412_00168 C8H19O2PS2 9.93 CCCSP(=O)(OCC)SCCC InChI=1S/C8H19O2PS2/c1-4-7-12-11(9,10-6-3)13-8-5-2/h4-8H2,1-3H3 VJYFKVYYMZPMAB-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organophosphorus compounds (CHEMONTID:0000400) Organothiophosphorus compounds (CHEMONTID:0001438) NA (NA) NA (NA) NA (NA) +0412_00169 C8H10NO5PS 9.96 COP(=S)(OC)OC1=CC=C(C=C1)[N+](=O)[O-] InChI=1S/C8H10NO5PS/c1-12-15(16,13-2)14-8-5-3-7(4-6-8)9(10)11/h3-6H,1-2H3 RLBIQVVOMOPOHC-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Organic thiophosphoric acids and derivatives (CHEMONTID:0001303) Thiophosphoric acid esters (CHEMONTID:0001572) Aryl thiophosphates (CHEMONTID:0004623) Phenyl thiophosphates (CHEMONTID:0004748) +0412_00170 C15H23NO 9.965 CC(C)N(CC1=CC=CC=C1)C(=O)C(C)(C)C InChI=1S/C15H23NO/c1-12(2)16(14(17)15(3,4)5)11-13-9-7-6-8-10-13/h6-10,12H,11H2,1-5H3 RJKCKKDSSSRYCB-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) NA (NA) NA (NA) NA (NA) +0412_00171 C13H22NO3PS 9.995 CCOP(=O)(NC(C)C)OC1=CC(=C(C=C1)SC)C InChI=1S/C13H22NO3PS/c1-6-16-18(15,14-10(2)3)17-12-7-8-13(19-5)11(4)9-12/h7-10H,6H2,1-5H3,(H,14,15) ZCJPOPBZHLUFHF-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Phenoxy compounds (CHEMONTID:0004742) NA (NA) NA (NA) +0412_00172 C22H28N2O2 9.995 CCC1=CC=C(C=C1)C(=O)NN(C(=O)C2=CC(=CC(=C2)C)C)C(C)(C)C InChI=1S/C22H28N2O2/c1-7-17-8-10-18(11-9-17)20(25)23-24(22(4,5)6)21(26)19-13-15(2)12-16(3)14-19/h8-14H,7H2,1-6H3,(H,23,25) QYPNKSZPJQQLRK-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Benzoic acids and derivatives (CHEMONTID:0000176) NA (NA) NA (NA) +0412_00173 C14H13N3 10.035 CC#CC1=NC(=NC(=C1)C)NC2=CC=CC=C2 InChI=1S/C14H13N3/c1-3-7-13-10-11(2)15-14(17-13)16-12-8-5-4-6-9-12/h4-6,8-10H,1-2H3,(H,15,16,17) CIFWZNRJIBNXRE-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Aniline and substituted anilines (CHEMONTID:0000284) NA (NA) NA (NA) diff --git a/processed_data/0412/0412_validation_qspr_outliers.tsv b/processed_data/0412/0412_validation_qspr_outliers.tsv new file mode 100644 index 000000000..d1455ef90 --- /dev/null +++ b/processed_data/0412/0412_validation_qspr_outliers.tsv @@ -0,0 +1,13 @@ +id error +0412_00001 2.3438682353162243 +0412_00004 4.833010264774078 +0412_00005 2.0294658926886178 +0412_00045 1.9562602755806964 +0412_00053 2.7698404103321037 +0412_00054 2.537673448420774 +0412_00065 2.8106476552558073 +0412_00076 3.0630756448940124 +0412_00077 3.367811247753644 +0412_00079 2.6193199448464224 +0412_00086 2.0079464674053016 +0412_00113 3.4032754945427497 diff --git a/processed_data/studies.tsv b/processed_data/studies.tsv index 56785ed64..ac0b147b3 100644 --- a/processed_data/studies.tsv +++ b/processed_data/studies.tsv @@ -389,4 +389,24 @@ id name url pmid source method.type comment missing information authors mail 0390 Brungs_NIH MZmine RP C. Brungs, R. Schmid, T. Pluskal 0391 Brungs_MCE MZmine RP C. Brungs, R. Schmid, T. Pluskal 0392 UIUC_Carver Dataset - La Frano RP M. R. La Frano +0393 SQFZ_injection 10.1016/j.jpba.2012.10.024 Submitted by Fangyuan Sun Meng-Hua Liu, Xin Tong, Jin-Xu Wang, Wei Zou, Hui Cao, Wei-Wei Su +0394 ACQUITY_UPLC_HSSC18_QTOF_20min PredRet Submitted by Fangyuan Sun temperature, column id, column length, column particle size +0395 ST001610 Submitted from Fangyuan Sun. Dr. Xiaozhuo Chen +0396 ROASMI_55 10.1016/j.chroma.2013.03.006 Submitted by Fangyuan Sun Alessandro Musenga, David A. Cowan +0397 ROASMI_68 10.1016/j.phytochem.2014.10.005 Submitted by Fangyuan Sun Philippe J. Eugster, Julien Boccard, Benjamin Debrus, Lise Bréant, Jean-Luc Wolfender, Sophie Martel, Pierre-Alain Carrupt +0398 ROASMI_19 10.1016/j.chroma.2011.01.060 Submitted by Fangyuan Sun David R. Baker a, Barbara Kasprzyk-Hordern +0399 ROASMI_52 10.1016/j.chroma.2012.12.030 Submitted by Fangyuan Sun R. Diaz, M. Ibáñez, J.V. Sancho, F. Hernández +0400 ROASMI_79 10.1038/s41586-021-03707-9 Submitted by Fangyuan Sun Shuo Han, Will Van Treuren, Curt R. Fischer, Bryan D. Merrill, Brian C. DeFelice, Juan M. Sanchez, Steven K. Higginbottom, Leah Guthrie, Lalla A. Fall, Dylan Dodd, Michael A. Fischbach & Justin L. Sonnenburg +0401 ROASMI_80 10.1038/s41586-021-03707-9 Submitted by Fangyuan Sun Shuo Han, Will Van Treuren, Curt R. Fischer, Bryan D. Merrill, Brian C. DeFelice, Juan M. Sanchez, Steven K. Higginbottom, Leah Guthrie, Lalla A. Fall, Dylan Dodd, Michael A. Fischbach & Justin L. Sonnenburg +0402 ROASMI_81 10.1038/s41586-021-03707-9 Submitted by Fangyuan Sun Shuo Han, Will Van Treuren, Curt R. Fischer, Bryan D. Merrill, Brian C. DeFelice, Juan M. Sanchez, Steven K. Higginbottom, Leah Guthrie, Lalla A. Fall, Dylan Dodd, Michael A. Fischbach & Justin L. Sonnenburg +0403 ROASMI_82 10.1038/s41586-021-03707-9 Submitted by Fangyuan Sun Shuo Han, Will Van Treuren, Curt R. Fischer, Bryan D. Merrill, Brian C. DeFelice, Juan M. Sanchez, Steven K. Higginbottom, Leah Guthrie, Lalla A. Fall, Dylan Dodd, Michael A. Fischbach & Justin L. Sonnenburg +0404 ROASMI_49 10.1016/j.chroma.2015.03.063 Submitted by Fangyuan Sun Kelly Munro, Thomas H. Miller, Claudia P.B. Martins , Anthony M. Edge , David A. Cowan, Leon P. Barron +0405 ROASMI_51 10.1038/s41596-020-0341-5 Submitted by Fangyuan Sun Fujian Zheng, Xinjie Zhao, Zhongda Zeng, Lichao Wang, Wangjie Lv, Qingqing Wang & Guowang Xu +0406 ROASMI_7 10.1016/j.jpba.2015.06.020 Submitted by Fangyuan Sun Zhenzuo Jiang, Yuefei Wang , Yan Zhu , Lei Zhang , Xin Chai, Miaomiao Jiang, Lihua Shan +0407 ROASMI_33 10.1021/acs.jafc.0c00879 Submitted by Fangyuan Sun Panagiotis Arapitsas,Maurizio Ugliano,Matteo Marangon,Paola Piombino,Luca Rolle,Vincenzo Gerbi,Andrea Versari,Fulvio Mattivi +0408 ROASMI_43 10.1007/s00216-013-6954-6 Submitted by Fangyuan Sun column temperature and flowrate Stanstrup, J., Gerlich, M., Dragsted, L.O. et al +0409 ROASMI_46 10.1016/j.scitotenv.2015.09.145 Submitted by Fangyuan Sun column.temperature Nikiforos A. Alygizakis, Pablo Gago-Ferrero, Viola L. Borova, Alexandra Pavlidou, Ioannis Hatzianestis, Nikolaos S. Thomaidis +0410 ROASMI_30 10.1007/s00216-015-8540-6 Submitted by Fangyuan Sun column temperature Gago-Ferrero, P., Borova, V., Dasenaki, M.E. et al +0411 ROASMI_18 10.1016/j.foodchem.2018.11.056 Submitted by Fangyuan Sun Wei Jia, Lin Shi, Feng Zhang, Cheng Fan, James Chang, Xiaogang Chu +0412 ROASMI_61 10.1016/j.foodchem.2015.11.070 Submitted by Fangyuan Sun Gerardo Martínez-Domínguez, Roberto Romero-González, Antonia Garrido Frenich draft_01362 ROASMI_6 10.1016/j.jpba.2019.06.042 Submitted by Fangyuan Sun column temperature Gregorio Peron, Jan Hošek, Sangeeta Rajbhandary, Deepak Raj Pant, Stefano Dall’Acqua diff --git a/raw_data/0393/0393_gradient.tsv b/raw_data/0393/0393_gradient.tsv new file mode 100644 index 000000000..f442367da --- /dev/null +++ b/raw_data/0393/0393_gradient.tsv @@ -0,0 +1,8 @@ +t [min] flow rate [ml/min] A [%] B [%] +0 0.3 95 5 +6 0.3 80 20 +13 0.3 65 35 +18 0.3 50 50 +24 0.3 35 65 +30 0.3 10 90 +40 0.3 10 90 diff --git a/raw_data/0393/0393_info.tsv b/raw_data/0393/0393_info.tsv new file mode 100644 index 000000000..927840888 --- /dev/null +++ b/raw_data/0393/0393_info.tsv @@ -0,0 +1,2 @@ +id url source comment authors name missing information mail +0393 10.1016/j.jpba.2012.10.024 Submitted by Fangyuan Sun Meng-Hua Liu, Xin Tong, Jin-Xu Wang, Wei Zou, Hui Cao, Wei-Wei Su SQFZ_injection diff --git a/raw_data/0393/0393_metadata.tsv b/raw_data/0393/0393_metadata.tsv new file mode 100644 index 000000000..581895a90 --- /dev/null +++ b/raw_data/0393/0393_metadata.tsv @@ -0,0 +1,2 @@ +id column.name column.usp.code column.length column.id column.particle.size column.temperature column.flowrate eluent.A.h2o eluent.A.meoh eluent.A.acn eluent.A.iproh eluent.A.acetone eluent.A.hex eluent.A.chcl3 eluent.A.ch2cl2 eluent.A.hept eluent.A.formic eluent.A.formic.unit eluent.A.acetic eluent.A.acetic.unit eluent.A.trifluoroacetic eluent.A.trifluoroacetic.unit eluent.A.phosphor eluent.A.phosphor.unit eluent.A.nh4ac eluent.A.nh4ac.unit eluent.A.nh4form eluent.A.nh4form.unit eluent.A.nh4carb eluent.A.nh4carb.unit eluent.A.nh4bicarb eluent.A.nh4bicarb.unit eluent.A.nh4f eluent.A.nh4f.unit eluent.A.nh4oh eluent.A.nh4oh.unit eluent.A.trieth eluent.A.trieth.unit eluent.A.triprop eluent.A.triprop.unit eluent.A.tribut eluent.A.tribut.unit eluent.A.nndimethylhex eluent.A.nndimethylhex.unit eluent.A.medronic eluent.A.medronic.unit eluent.A.pH eluent.B.h2o eluent.B.meoh eluent.B.acn eluent.B.iproh eluent.B.acetone eluent.B.hex eluent.B.chcl3 eluent.B.ch2cl2 eluent.B.hept eluent.B.formic eluent.B.formic.unit eluent.B.acetic eluent.B.acetic.unit eluent.B.trifluoroacetic eluent.B.trifluoroacetic.unit eluent.B.phosphor eluent.B.phosphor.unit eluent.B.nh4ac eluent.B.nh4ac.unit eluent.B.nh4form eluent.B.nh4form.unit eluent.B.nh4carb eluent.B.nh4carb.unit eluent.B.nh4bicarb eluent.B.nh4bicarb.unit eluent.B.nh4f eluent.B.nh4f.unit eluent.B.nh4oh eluent.B.nh4oh.unit eluent.B.trieth eluent.B.trieth.unit eluent.B.triprop eluent.B.triprop.unit eluent.B.tribut eluent.B.tribut.unit eluent.B.nndimethylhex eluent.B.nndimethylhex.unit eluent.B.medronic eluent.B.medronic.unit eluent.B.pH eluent.C.h2o eluent.C.meoh eluent.C.acn eluent.C.iproh eluent.C.acetone eluent.C.hex eluent.C.chcl3 eluent.C.ch2cl2 eluent.C.hept eluent.C.formic eluent.C.formic.unit eluent.C.acetic eluent.C.acetic.unit eluent.C.trifluoroacetic eluent.C.trifluoroacetic.unit eluent.C.phosphor eluent.C.phosphor.unit eluent.C.nh4ac eluent.C.nh4ac.unit eluent.C.nh4form eluent.C.nh4form.unit eluent.C.nh4carb eluent.C.nh4carb.unit eluent.C.nh4bicarb eluent.C.nh4bicarb.unit eluent.C.nh4f eluent.C.nh4f.unit eluent.C.nh4oh eluent.C.nh4oh.unit eluent.C.trieth eluent.C.trieth.unit eluent.C.triprop eluent.C.triprop.unit eluent.C.tribut eluent.C.tribut.unit eluent.C.nndimethylhex eluent.C.nndimethylhex.unit eluent.C.medronic eluent.C.medronic.unit eluent.C.pH eluent.D.h2o eluent.D.meoh eluent.D.acn eluent.D.iproh eluent.D.acetone eluent.D.hex eluent.D.chcl3 eluent.D.ch2cl2 eluent.D.hept eluent.D.formic eluent.D.formic.unit eluent.D.acetic eluent.D.acetic.unit eluent.D.trifluoroacetic eluent.D.trifluoroacetic.unit eluent.D.phosphor eluent.D.phosphor.unit eluent.D.nh4ac eluent.D.nh4ac.unit eluent.D.nh4form eluent.D.nh4form.unit eluent.D.nh4carb eluent.D.nh4carb.unit eluent.D.nh4bicarb eluent.D.nh4bicarb.unit eluent.D.nh4f eluent.D.nh4f.unit eluent.D.nh4oh eluent.D.nh4oh.unit eluent.D.trieth eluent.D.trieth.unit eluent.D.triprop eluent.D.triprop.unit eluent.D.tribut eluent.D.tribut.unit eluent.D.nndimethylhex eluent.D.nndimethylhex.unit eluent.D.medronic eluent.D.medronic.unit eluent.D.pH gradient.start.A gradient.start.B gradient.start.C gradient.start.D gradient.end.A gradient.end.B gradient.end.C gradient.end.D eluent.A.h2o.unit eluent.A.meoh.unit eluent.B.h2o.unit eluent.B.meoh.unit +0393 Agilent ZORBAX Eclipse Plus C18 L1 100.0 2.1 1.8 25.0 0.3 100 0 0 0 0 0 0 0 0 0.0 0.1 % 0 0 0 0 0 0 0 0 0 0 0 0 0 0 100 0 0 0 0 0 0 0 0.0 0 % 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 95.0 5.0 0 0 10.0 90.0 0 0 % % % % diff --git a/raw_data/0393/0393_metadata.yaml b/raw_data/0393/0393_metadata.yaml new file mode 100644 index 000000000..7d8b6d8a2 --- /dev/null +++ b/raw_data/0393/0393_metadata.yaml @@ -0,0 +1,30 @@ +column: + name: Agilent ZORBAX Eclipse Plus C18 + id: 2.1 + temperature: 25 + flowrate: 0.3 + usp.code: L1 + length: 100 + particle.size: '1.8' +eluent: + A: + h2o: + value: 100 + unit: '%' + meoh: + value: 0 + unit: '%' + acetic: + value: 0.1 + unit: '%' + B: + h2o: + value: 0 + unit: '%' + meoh: + value: 100 + unit: '%' + acetic: + value: 0 + unit: '%' +id: '0393' diff --git a/raw_data/0393/0393_rtdata.tsv b/raw_data/0393/0393_rtdata.tsv new file mode 100644 index 000000000..da794d25a --- /dev/null +++ b/raw_data/0393/0393_rtdata.tsv @@ -0,0 +1,34 @@ +id name formula rt pubchem.cid pubchem.smiles.isomeric pubchem.smiles.canonical pubchem.inchi pubchem.inchikey id.chebi id.hmdb id.lipidmaps id.kegg comment +0393_00001 1.875 5962 C(CCN)C[C@@H](C(=O)O)N +0393_00002 2.053 6322 C(C[C@@H](C(=O)O)N)CN=C(N)N +0393_00003 2.077 305 C[N+](C)(C)CCO C[N+](C)(C)CCO +0393_00004 2.108 6267 C([C@@H](C(=O)O)N)C(=O)N +0393_00005 2.12 6288 C[C@H]([C@@H](C(=O)O)N)O +0393_00006 2.212 5570 C[N+]1=CC=CC(=C1)C(=O)[O-] C[N+]1=CC=CC(=C1)C(=O)[O-] +0393_00007 2.401 5988 C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@]2([C@H]([C@@H]([C@H](O2)CO)O)O)CO)O)O)O)O +0393_00008 2.536 439242 C([C@@H]1[C@@H]([C@@H]([C@H]([C@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@H](O2)O[C@]3([C@H]([C@@H]([C@H](O3)CO)O)O)CO)O)O)O)O)O)O)O +0393_00009 2.732 190 C1=NC2=NC=NC(=C2N1)N C1=NC2=NC=NC(=C2N1)N +0393_00010 2.799 247 C[N+](C)(C)CC(=O)[O-] C[N+](C)(C)CC(=O)[O-] +0393_00011 3.211 6137 CSCC[C@@H](C(=O)O)N +0393_00012 3.339 938 C1=CC(=CN=C1)C(=O)O C1=CC(=CN=C1)C(=O)O +0393_00013 4.199 1174 C1=CNC(=O)NC1=O C1=CNC(=O)NC1=O +0393_00014 4.31 6057 C1=CC(=CC=C1C[C@@H](C(=O)O)N)O +0393_00015 4.67 6306 CC[C@H](C)[C@@H](C(=O)O)N +0393_00016 5.019 6106 CC(C)C[C@@H](C(=O)O)N +0393_00017 5.245 60961 C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)N +0393_00018 7.093 237332 C1=C(OC(=C1)C=O)CO C1=C(OC(=C1)C=O)CO +0393_00019 7.217 6140 C1=CC=C(C=C1)C[C@@H](C(=O)O)N +0393_00020 7.742 72 C1=CC(=C(C=C1C(=O)O)O)O C1=CC(=C(C=C1C(=O)O)O)O +0393_00021 8.987 1794427 C1[C@H]([C@H]([C@@H](C[C@@]1(C(=O)O)O)OC(=O)/C=C/C2=CC(=C(C=C2)O)O)O)O +0393_00022 9.704 6305 C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O)N +0393_00023 9.871 10742 COC1=CC(=CC(=C1O)OC)C(=O)O COC1=CC(=CC(=C1O)OC)C(=O)O +0393_00024 11.491 445858 COC1=C(C=CC(=C1)/C=C/C(=O)O)O +0393_00025 11.56 5280805 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC(=C(C=C5)O)O)O)O)O)O)O)O +0393_00026 13.865 107848 COC(=O)C1=CO[C@H]([C@H]2[C@@H]1CC=C2CO)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O +0393_00027 17.606 5318267 COC1=C(C=C(C=C1)C2=COC3=C(C2=O)C=CC(=C3)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O +0393_00028 18.203 5280704 C1=CC(=CC=C1C2=CC(=O)C3=C(C=C(C=C3O2)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O +0393_00029 21.561 442813 COC1=CC=C(C=C1)C2=COC3=C(C2=O)C=CC(=C3)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O +0393_00030 22.726 5283339 CCCC/C=C/C=C/C=O +0393_00031 23.61 5280448 COC1=C(C=C(C=C1)C2=COC3=C(C2=O)C=CC(=C3)O)O COC1=C(C=C(C=C1)C2=COC3=C(C2=O)C=CC(=C3)O)O +0393_00032 30.088 155948 CC1=C2C[C@H]3C(=C)CCC[C@@]3(C[C@@]2(OC1=O)O)C +0393_00033 32.164 13943297 C[C@]12CC[C@@]34C[C@@]35CC[C@@H](C([C@@H]5[C@H](C[C@H]4[C@@]1(C[C@@H]([C@@H]2[C@]6(CC[C@H](O6)C(C)(C)O)C)O)C)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)(C)C)O[C@H]8[C@@H]([C@H]([C@@H](CO8)O)O)O diff --git a/raw_data/0393/0393_rtdata.tsv.old b/raw_data/0393/0393_rtdata.tsv.old new file mode 100644 index 000000000..152b849eb --- /dev/null +++ b/raw_data/0393/0393_rtdata.tsv.old @@ -0,0 +1,34 @@ +rt comment id pubchem.cid pubchem.smiles.isomeric +1.875 draft_24735_00001 5962 C(CCN)C[C@@H](C(=O)O)N +2.053 draft_24735_00002 6322 C(C[C@@H](C(=O)O)N)CN=C(N)N +2.077 draft_24735_00003 305 C[N+](C)(C)CCO +2.108 draft_24735_00004 6267 C([C@@H](C(=O)O)N)C(=O)N +2.12 draft_24735_00005 6288 C[C@H]([C@@H](C(=O)O)N)O +2.212 draft_24735_00006 5570 C[N+]1=CC=CC(=C1)C(=O)[O-] +2.401 draft_24735_00007 5988 C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@]2([C@H]([C@@H]([C@H](O2)CO)O)O)CO)O)O)O)O +2.536 draft_24735_00008 439242 C([C@@H]1[C@@H]([C@@H]([C@H]([C@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@H](O2)O[C@]3([C@H]([C@@H]([C@H](O3)CO)O)O)CO)O)O)O)O)O)O)O +2.732 draft_24735_00009 190 C1=NC2=NC=NC(=C2N1)N +2.799 draft_24735_00010 247 C[N+](C)(C)CC(=O)[O-] +3.211 draft_24735_00011 6137 CSCC[C@@H](C(=O)O)N +3.339 draft_24735_00012 938 C1=CC(=CN=C1)C(=O)O +4.199 draft_24735_00013 1174 C1=CNC(=O)NC1=O +4.31 draft_24735_00014 6057 C1=CC(=CC=C1C[C@@H](C(=O)O)N)O +4.67 draft_24735_00015 6306 CC[C@H](C)[C@@H](C(=O)O)N +5.019 draft_24735_00016 6106 CC(C)C[C@@H](C(=O)O)N +5.245 draft_24735_00017 60961 C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)N +7.093 draft_24735_00018 237332 C1=C(OC(=C1)C=O)CO +7.217 draft_24735_00019 6140 C1=CC=C(C=C1)C[C@@H](C(=O)O)N +7.742 draft_24735_00020 72 C1=CC(=C(C=C1C(=O)O)O)O +8.987 draft_24735_00021 1794427 C1[C@H]([C@H]([C@@H](C[C@@]1(C(=O)O)O)OC(=O)/C=C/C2=CC(=C(C=C2)O)O)O)O +9.704 draft_24735_00022 6305 C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O)N +9.871 draft_24735_00023 10742 COC1=CC(=CC(=C1O)OC)C(=O)O +11.491 draft_24735_00024 445858 COC1=C(C=CC(=C1)/C=C/C(=O)O)O +11.56 draft_24735_00025 5280805 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC(=C(C=C5)O)O)O)O)O)O)O)O +13.865 draft_24735_00026 107848 COC(=O)C1=CO[C@H]([C@H]2[C@@H]1CC=C2CO)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O +17.606 draft_24735_00027 5318267 COC1=C(C=C(C=C1)C2=COC3=C(C2=O)C=CC(=C3)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O +18.203 draft_24735_00028 5280704 C1=CC(=CC=C1C2=CC(=O)C3=C(C=C(C=C3O2)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O +21.561 draft_24735_00029 442813 COC1=CC=C(C=C1)C2=COC3=C(C2=O)C=CC(=C3)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O +22.726 draft_24735_00030 5283339 CCCC/C=C/C=C/C=O +23.61 draft_24735_00031 5280448 COC1=C(C=C(C=C1)C2=COC3=C(C2=O)C=CC(=C3)O)O +30.088 draft_24735_00032 155948 CC1=C2C[C@H]3C(=C)CCC[C@@]3(C[C@@]2(OC1=O)O)C +32.164 draft_24735_00033 13943297 C[C@]12CC[C@@]34C[C@@]35CC[C@@H](C([C@@H]5[C@H](C[C@H]4[C@@]1(C[C@@H]([C@@H]2[C@]6(CC[C@H](O6)C(C)(C)O)C)O)C)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)(C)C)O[C@H]8[C@@H]([C@H]([C@@H](CO8)O)O)O diff --git a/raw_data/0394/0394_gradient.tsv b/raw_data/0394/0394_gradient.tsv new file mode 100644 index 000000000..5c68f25c3 --- /dev/null +++ b/raw_data/0394/0394_gradient.tsv @@ -0,0 +1,7 @@ +t [min] flow rate [ml/min] A [%] B [%] +0 0.4 95 5 +1.5 0.4 95 5 +12 0.4 5 95 +14 0.4 5 95 +14.01 0.4 0 100 +17 0.4 0 100 diff --git a/raw_data/0394/0394_info.tsv b/raw_data/0394/0394_info.tsv new file mode 100644 index 000000000..dbd5f6b50 --- /dev/null +++ b/raw_data/0394/0394_info.tsv @@ -0,0 +1,2 @@ +id url source comment authors name missing information mail +0394 PredRet Submitted by Fangyuan Sun ACQUITY_UPLC_HSSC18_QTOF_20min temperature, column id, column length, column particle size diff --git a/raw_data/0394/0394_metadata.tsv b/raw_data/0394/0394_metadata.tsv new file mode 100644 index 000000000..091d32e4f --- /dev/null +++ b/raw_data/0394/0394_metadata.tsv @@ -0,0 +1,2 @@ +id column.name column.usp.code column.length column.id column.particle.size column.temperature column.flowrate eluent.A.h2o eluent.A.meoh eluent.A.acn eluent.A.iproh eluent.A.acetone eluent.A.hex eluent.A.chcl3 eluent.A.ch2cl2 eluent.A.hept eluent.A.formic eluent.A.formic.unit eluent.A.acetic eluent.A.acetic.unit eluent.A.trifluoroacetic eluent.A.trifluoroacetic.unit eluent.A.phosphor eluent.A.phosphor.unit eluent.A.nh4ac eluent.A.nh4ac.unit eluent.A.nh4form eluent.A.nh4form.unit eluent.A.nh4carb eluent.A.nh4carb.unit eluent.A.nh4bicarb eluent.A.nh4bicarb.unit eluent.A.nh4f eluent.A.nh4f.unit eluent.A.nh4oh eluent.A.nh4oh.unit eluent.A.trieth eluent.A.trieth.unit eluent.A.triprop eluent.A.triprop.unit eluent.A.tribut eluent.A.tribut.unit eluent.A.nndimethylhex eluent.A.nndimethylhex.unit eluent.A.medronic eluent.A.medronic.unit eluent.A.pH eluent.B.h2o eluent.B.meoh eluent.B.acn eluent.B.iproh eluent.B.acetone eluent.B.hex eluent.B.chcl3 eluent.B.ch2cl2 eluent.B.hept eluent.B.formic eluent.B.formic.unit eluent.B.acetic eluent.B.acetic.unit eluent.B.trifluoroacetic eluent.B.trifluoroacetic.unit eluent.B.phosphor eluent.B.phosphor.unit eluent.B.nh4ac eluent.B.nh4ac.unit eluent.B.nh4form eluent.B.nh4form.unit eluent.B.nh4carb eluent.B.nh4carb.unit eluent.B.nh4bicarb eluent.B.nh4bicarb.unit eluent.B.nh4f eluent.B.nh4f.unit eluent.B.nh4oh eluent.B.nh4oh.unit eluent.B.trieth eluent.B.trieth.unit eluent.B.triprop eluent.B.triprop.unit eluent.B.tribut eluent.B.tribut.unit eluent.B.nndimethylhex eluent.B.nndimethylhex.unit eluent.B.medronic eluent.B.medronic.unit eluent.B.pH eluent.C.h2o eluent.C.meoh eluent.C.acn eluent.C.iproh eluent.C.acetone eluent.C.hex eluent.C.chcl3 eluent.C.ch2cl2 eluent.C.hept eluent.C.formic eluent.C.formic.unit eluent.C.acetic eluent.C.acetic.unit eluent.C.trifluoroacetic eluent.C.trifluoroacetic.unit eluent.C.phosphor eluent.C.phosphor.unit eluent.C.nh4ac eluent.C.nh4ac.unit eluent.C.nh4form eluent.C.nh4form.unit eluent.C.nh4carb eluent.C.nh4carb.unit eluent.C.nh4bicarb eluent.C.nh4bicarb.unit eluent.C.nh4f eluent.C.nh4f.unit eluent.C.nh4oh eluent.C.nh4oh.unit eluent.C.trieth eluent.C.trieth.unit eluent.C.triprop eluent.C.triprop.unit eluent.C.tribut eluent.C.tribut.unit eluent.C.nndimethylhex eluent.C.nndimethylhex.unit eluent.C.medronic eluent.C.medronic.unit eluent.C.pH eluent.D.h2o eluent.D.meoh eluent.D.acn eluent.D.iproh eluent.D.acetone eluent.D.hex eluent.D.chcl3 eluent.D.ch2cl2 eluent.D.hept eluent.D.formic eluent.D.formic.unit eluent.D.acetic eluent.D.acetic.unit eluent.D.trifluoroacetic eluent.D.trifluoroacetic.unit eluent.D.phosphor eluent.D.phosphor.unit eluent.D.nh4ac eluent.D.nh4ac.unit eluent.D.nh4form eluent.D.nh4form.unit eluent.D.nh4carb eluent.D.nh4carb.unit eluent.D.nh4bicarb eluent.D.nh4bicarb.unit eluent.D.nh4f eluent.D.nh4f.unit eluent.D.nh4oh eluent.D.nh4oh.unit eluent.D.trieth eluent.D.trieth.unit eluent.D.triprop eluent.D.triprop.unit eluent.D.tribut eluent.D.tribut.unit eluent.D.nndimethylhex eluent.D.nndimethylhex.unit eluent.D.medronic eluent.D.medronic.unit eluent.D.pH gradient.start.A gradient.start.B gradient.start.C gradient.start.D gradient.end.A gradient.end.B gradient.end.C gradient.end.D eluent.A.h2o.unit eluent.A.acn.unit eluent.B.h2o.unit eluent.B.acn.unit +0394 Waters ACQUITY UPLC HSS T3 L1 0.4 100 0 0 0 0 0 0 0 0 0.1 % 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 100 0 0 0 0 0 0 0.1 % 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 95.0 5.0 0 0 0.0 100.0 0 0 % % % % diff --git a/raw_data/0394/0394_metadata.yaml b/raw_data/0394/0394_metadata.yaml new file mode 100644 index 000000000..0f678bdac --- /dev/null +++ b/raw_data/0394/0394_metadata.yaml @@ -0,0 +1,26 @@ +column: + name: Waters ACQUITY UPLC HSS T3 + flowrate: 0.4 + usp.code: L1 +eluent: + A: + h2o: + value: 100 + unit: '%' + acn: + value: 0 + unit: '%' + formic: + value: 0.1 + unit: '%' + B: + h2o: + value: 0 + unit: '%' + acn: + value: 100 + unit: '%' + formic: + value: 0.1 + unit: '%' +id: '0394' diff --git a/raw_data/0394/0394_rtdata.tsv b/raw_data/0394/0394_rtdata.tsv new file mode 100644 index 000000000..dcc47867d --- /dev/null +++ b/raw_data/0394/0394_rtdata.tsv @@ -0,0 +1,184 @@ +id name formula rt pubchem.cid pubchem.smiles.isomeric pubchem.smiles.canonical pubchem.inchi pubchem.inchikey id.chebi id.hmdb id.lipidmaps id.kegg comment +0394_00001 0.705625 1146 CN(C)C CN(C)C +0394_00002 0.705625 6363 CC(C)N CC(C)N +0394_00003 0.705625 153915136 CCCN CCCCN(CCCN(CCCN(CCCN)CCCN)CCCN(CCCN)CCCN)CCCN(CCCN(CCCN)CCCN)CCCN(CCCN)CCCN +0394_00004 0.705966667 305 C[N+](C)(C)CCO C[N+](C)(C)CCO +0394_00005 0.711033333 153 C1=C(N(C=N1)C2C(C(C(O2)COP(=O)(O)O)O)O)N C1=C(N(C=N1)C2C(C(C(O2)COP(=O)(O)O)O)O)N +0394_00006 0.74995 10917 C[N+](C)(C)CC(CC(=O)[O-])O +0394_00007 0.750033333 22237905 CCCCC(CCOC)S CCCCC(CCOC)S +0394_00008 0.7551 4480898 C1CC(=O)C(C1CC(=O)O)CC=CCCOC2C(C(C(C(O2)CO)O)O)O C1CC(=O)C(C1CC(=O)O)CC=CCCOC2C(C(C(C(O2)CO)O)O)O +0394_00009 0.7551 131752770 CC(/C=C/CC1C(CCC1=O)CC(=O)O)OC2C(C(C(C(O2)CO)O)O)O +0394_00010 0.7551 131753165 COC1=C(C=CC(=C1)CCCO)OC(CO)COC2C(C(C(CO2)O)O)O COC1=C(C=CC(=C1)CCCO)OC(CO)COC2C(C(C(CO2)O)O)O +0394_00011 0.7611 135437 C[N+](C)(C)CCOP(=O)(O)[O-] C[N+](C)(C)CCOP(=O)(O)[O-] +0394_00012 0.7611 657272 C[N+](C)(C)CCOP(=O)([O-])OCC(CO)O +0394_00013 0.766275 110968 CCCCC(CC)CS CCCCC(CC)CS +0394_00014 0.766275 139805199 CCCCSCCCC C(CCSCCCC(=O)O)CSCCCC(=O)O +0394_00015 0.771741667 227939 CCCCCC(C(=O)O)N CCCCCC(C(=O)O)N +0394_00016 0.771741667 725 C[N+](C)(C)CCCC(=O)[O-] C[N+](C)(C)CCCC(=O)[O-] +0394_00017 0.771741667 187 CC(=O)OCC[N+](C)(C)C CC(=O)OCC[N+](C)(C)C +0394_00018 0.7773 1123 C(CS(=O)(=O)O)N C(CS(=O)(=O)O)N +0394_00019 0.786116667 281622 C(CNCC(=O)O)C(=O)O C(CNCC(=O)O)C(=O)O +0394_00020 0.786116667 352294 CC(=O)NC(CO)C(=O)O CC(=O)NC(CO)C(=O)O +0394_00021 0.786116667 22880 CNC(CC(=O)O)C(=O)O +0394_00022 0.786116667 33032 C(CC(=O)O)C(C(=O)O)N +0394_00023 0.786116667 99478 CC(=O)OCC(C(=O)O)N +0394_00024 0.793716667 137319715 CN1CC(=O)NC1=N CN1CC(=O)NC1=N +0394_00025 0.805616667 239 C(CN)C(=O)O C(CN)C(=O)O +0394_00026 0.805616667 1088 CNCC(=O)O CNCC(=O)O +0394_00027 0.805616667 5950 CC(C(=O)O)N +0394_00028 0.818425 22297531 C1C2CC(C(N2)CC1O)O C1C2CC(C(N2)CC1O)O +0394_00029 0.818425 76223581 CCCC(=C)C(C(=O)O)N CCCC(=C)C(C(=O)O)N +0394_00030 0.828066667 5526 C1CC(CCC1CN)C(=O)O C1CC(CCC1CN)C(=O)O +0394_00031 0.828616667 382302 CC(NC(=O)C(CC(=O)O)N)NC(=O)N(C)C(C)(C)C CC(NC(=O)C(CC(=O)O)N)NC(=O)N(C)C(C)(C)C +0394_00032 0.838475 537754 CCCC(CCOC(=O)CCC)S CCCC(CCOC(=O)CCC)S +0394_00033 0.838475 9964407 CCCCCCOC(=O)CC(C)S CCCCCCOC(=O)CC(C)S +0394_00034 0.838766667 7045767 CC(=O)O[C@H](CC(=O)[O-])C[N+](C)(C)C +0394_00035 0.842183333 74083239 COC1=CC=C(C=C1)COC2C(C(C(C(O2)CO)O)O)OS(=O)(=O)O COC1=CC=C(C=C1)COC2C(C(C(C(O2)CO)O)O)OS(=O)(=O)O +0394_00036 0.8505 181561 COC1CCC(=O)N1 COC1CCC(=O)N1 +0394_00037 0.912483333 528 CC(=O)OCCC(C(=O)O)N CC(=O)OCCC(C(=O)O)N +0394_00038 0.912483333 439377 CNC(CCC(=O)O)C(=O)O +0394_00039 0.933583333 256105 C1=NC(=C2C(=N1)N(C=N2)C3C(C(C(O3)CO)OP(=O)(O)O)O)N C1=NC(=C2C(=N1)N(C=N2)C3C(C(C(O3)CO)OP(=O)(O)O)O)N +0394_00040 0.933583333 256106 C1=NC(=C2C(=N1)N(C=N2)C3C(C(C(O3)CO)O)OP(=O)(O)O)N C1=NC(=C2C(=N1)N(C=N2)C3C(C(C(O3)CO)O)OP(=O)(O)O)N +0394_00041 0.933583333 4635114 C1C(C(OC1N2C=NC3=C(NC(=O)N=C32)N)COP(=O)(O)O)O C1C(C(OC1N2C=NC3=C(NC(=O)N=C32)N)COP(=O)(O)O)O +0394_00042 0.933583333 6083 C1=NC(=C2C(=N1)N(C=N2)C3C(C(C(O3)COP(=O)(O)O)O)O)N +0394_00043 0.933583333 135398597 C1C(C(OC1N2C=NC3=C2N=C(NC3=O)N)COP(=O)(O)O)O +0394_00044 1.01655 10026 CCCCCON=O CCCCCON=O +0394_00045 1.01655 75725 CC(C)(C(=O)O)NC CC(C)(C(=O)O)NC +0394_00046 1.01655 138 C(CCN)CC(=O)O C(CCN)CC(=O)O +0394_00047 1.01655 6287 CC(C)C(C(=O)O)N +0394_00048 1.01655 65098 CCCC(C(=O)O)N +0394_00049 1.0179 12264 CC(C)SC(C)C CC(C)SC(C)C +0394_00050 1.0179 17959539 CCCCCCS CC(CP(CCCCCCS(=O)(=O)[O-])CCCCCCS(=O)(=O)[O-])P(CCCCCCS(=O)(=O)[O-])CCCCCCS(=O)(=O)[O-] +0394_00051 1.0179 123951303 CCCSCCC CCO[SiH](CCCSCCC[SiH](OCC)OCC)OCC +0394_00052 1.0181 597 C1=C(NC(=O)N=C1)N C1=C(NC(=O)N=C1)N +0394_00053 1.0307 135398748 C1=NC2=C(N1CCC(CO)CO)N=C(NC2=O)N C1=NC2=C(N1CCC(CO)CO)N=C(NC2=O)N +0394_00054 1.038375 6137 CSCCC(C(=O)O)N +0394_00055 1.051191667 5259590 CC(C)CC(C(=O)NC(CCC(=O)O)C(=O)O)N CC(C)CC(C(=O)NC(CCC(=O)O)C(=O)O)N +0394_00056 1.051191667 18218218 CCC(C)C(C(=O)NC(CCC(=O)O)C(=O)O)N CCC(C)C(C(=O)NC(CCC(=O)O)C(=O)O)N +0394_00057 1.0518 75092783 CN1C2CCC1(C(C(C2O)O)O)O CN1C2CCC1(C(C(C2O)O)O)O +0394_00058 1.053016667 1249 C1C(C(OC2=CC(=CC(=C21)O)O)C3=CC(=C(C(=C3)O)O)O)O C1C(C(OC2=CC(=CC(=C21)O)O)C3=CC(=C(C(=C3)O)O)O)O +0394_00059 1.05375 115014 CC1C2=C(CC(O1)CC(=O)O)C(=O)C3=C(C2=O)C(=O)C(=CC3=O)C4=CC(=C5C(=C4O)C(=C6C(OC(CC6=C5O)CC(=O)O)C)O)O CC1C2=C(CC(O1)CC(=O)O)C(=O)C3=C(C2=O)C(=O)C(=CC3=O)C4=CC(=C5C(=C4O)C(=C6C(OC(CC6=C5O)CC(=O)O)C)O)O +0394_00060 1.061883333 30914 CC(=O)C1=NC=CN=C1 CC(=O)C1=NC=CN=C1 +0394_00061 1.061883333 936 C1=CC(=CN=C1)C(=O)N C1=CC(=CN=C1)C(=O)N +0394_00062 1.104916667 135398638 C1=NC2=C(N1)C(=O)NC=N2 C1=NC2=C(N1)C(=O)NC=N2 +0394_00063 1.104916667 135401907 C1=NNC2=C1C(=O)NC=N2 C1=NNC2=C1C(=O)NC=N2 +0394_00064 1.111491667 138398591 CC1=CC(=C2C(=C1O)C(=O)C3=C(C2=O)C(=O)C4C(C3C5C46C(=C(C7=C(C=C(C(=C7C6=O)O)C)O)O)C(=O)CC5O)O)O CC1=CC(=C2C(=C1O)C(=O)C3=C(C2=O)C(=O)C4C(C3C5C46C(=C(C7=C(C=C(C(=C7C6=O)O)C)O)O)C(=O)CC5O)O)O +0394_00065 1.114066667 131752958 C1=CC(=C(C=C1/C=C\C2=CC(=CC(=C2)O)O)O)OC3C(C(C(C(O3)COC(=O)C4=CC(=C(C(=C4)O)O)O)O)O)O +0394_00066 1.141866667 39681 CC(C)OC(=O)C(=C1SCCS1)C(=O)OC(C)C CC(C)OC(=O)C(=C1SCCS1)C(=O)OC(C)C +0394_00067 1.146783333 440370 C1=CC(=C(C=C1C(=O)OC2=CC(=CC(=C2C(=O)O)O)O)O)O C1=CC(=C(C=C1C(=O)OC2=CC(=CC(=C2C(=O)O)O)O)O)O +0394_00068 1.303066667 522071 CCCCCC(C)S CCCCCC(C)S +0394_00069 1.303066667 154051221 CCCCCCCS C1=CC=C(C=C1)N(CP(CCCCCCCS(=O)(=O)[O-])CCCCCCCS(=O)(=O)[O-])CP(CCCCCCCS(=O)(=O)[O-])CCCCCCCS(=O)(=O)[O-] +0394_00070 1.305841667 857 CC(C)CC(C(=O)O)N CC(C)CC(C(=O)O)N +0394_00071 1.305841667 6306 CCC(C)C(C(=O)O)N +0394_00072 3.0037 268473 CC(C)CC(C(=O)O)NC(=O)OC(C)(C)C CC(C)CC(C(=O)O)NC(=O)OC(C)(C)C +0394_00073 3.0037 439829 CCCC(=O)OC(CC(=O)[O-])C[N+](C)(C)C CCCC(=O)OC(CC(=O)[O-])C[N+](C)(C)C +0394_00074 3.0037 10177002 CC(C)C(=O)OC(CC(=O)[O-])C[N+](C)(C)C 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CCCCCC/C=C\CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC/C=C\C/C=C\CCCCC)COP(=O)(O)OC[C@H](CO)O +13.8534 draft_01362_00180 52926637 CCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCC/C=C\C/C=C\C/C=C\CCCCC)COP(=O)(O)OC[C@H](CO)O +13.8534 draft_01362_00181 52927166 CCCCCC/C=C\CCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@H](CO)O)OC(=O)CCCCCCC/C=C\C/C=C\CCCCC +13.8534 draft_01362_00182 52927171 CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@H](CO)O)OC(=O)CCCC/C=C\C/C=C\C/C=C\CCCCC +13.8534 draft_01362_00183 52927236 CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@H](CO)O)OC(=O)CCCCCCC/C=C\C/C=C\C/C=C\CC diff --git a/raw_data/0395/0395_gradient.tsv b/raw_data/0395/0395_gradient.tsv new file mode 100644 index 000000000..e9541d368 --- /dev/null +++ b/raw_data/0395/0395_gradient.tsv @@ -0,0 +1,4 @@ +t [min] flow rate [ml/min] A [%] B [%] +0 0.2 98 2 +15 0.2 5 95 +16 0.2 5 95 diff --git a/raw_data/0395/0395_info.tsv b/raw_data/0395/0395_info.tsv new file mode 100644 index 000000000..8512ea0cc --- /dev/null +++ b/raw_data/0395/0395_info.tsv @@ -0,0 +1,2 @@ +id url source comment authors name missing information mail +0395 Dr. Xiaozhuo Chen ST001610 Submitted from Fangyuan Sun. diff --git a/raw_data/0395/0395_metadata.tsv b/raw_data/0395/0395_metadata.tsv new file mode 100644 index 000000000..0dc7b457b --- /dev/null +++ b/raw_data/0395/0395_metadata.tsv @@ -0,0 +1,2 @@ +id column.name column.usp.code column.length column.id column.particle.size column.temperature column.flowrate eluent.A.h2o eluent.A.meoh eluent.A.acn eluent.A.iproh eluent.A.acetone eluent.A.hex eluent.A.chcl3 eluent.A.ch2cl2 eluent.A.hept eluent.A.formic eluent.A.formic.unit eluent.A.acetic eluent.A.acetic.unit eluent.A.trifluoroacetic eluent.A.trifluoroacetic.unit eluent.A.phosphor eluent.A.phosphor.unit eluent.A.nh4ac eluent.A.nh4ac.unit eluent.A.nh4form eluent.A.nh4form.unit eluent.A.nh4carb eluent.A.nh4carb.unit eluent.A.nh4bicarb eluent.A.nh4bicarb.unit eluent.A.nh4f eluent.A.nh4f.unit eluent.A.nh4oh eluent.A.nh4oh.unit eluent.A.trieth eluent.A.trieth.unit eluent.A.triprop eluent.A.triprop.unit eluent.A.tribut eluent.A.tribut.unit eluent.A.nndimethylhex eluent.A.nndimethylhex.unit eluent.A.medronic eluent.A.medronic.unit eluent.A.pH eluent.B.h2o eluent.B.meoh eluent.B.acn eluent.B.iproh eluent.B.acetone eluent.B.hex eluent.B.chcl3 eluent.B.ch2cl2 eluent.B.hept eluent.B.formic eluent.B.formic.unit eluent.B.acetic eluent.B.acetic.unit eluent.B.trifluoroacetic eluent.B.trifluoroacetic.unit eluent.B.phosphor eluent.B.phosphor.unit eluent.B.nh4ac eluent.B.nh4ac.unit eluent.B.nh4form eluent.B.nh4form.unit eluent.B.nh4carb eluent.B.nh4carb.unit eluent.B.nh4bicarb eluent.B.nh4bicarb.unit eluent.B.nh4f eluent.B.nh4f.unit eluent.B.nh4oh eluent.B.nh4oh.unit eluent.B.trieth eluent.B.trieth.unit eluent.B.triprop eluent.B.triprop.unit eluent.B.tribut eluent.B.tribut.unit eluent.B.nndimethylhex eluent.B.nndimethylhex.unit eluent.B.medronic eluent.B.medronic.unit eluent.B.pH eluent.C.h2o eluent.C.meoh eluent.C.acn eluent.C.iproh eluent.C.acetone eluent.C.hex eluent.C.chcl3 eluent.C.ch2cl2 eluent.C.hept eluent.C.formic eluent.C.formic.unit eluent.C.acetic eluent.C.acetic.unit eluent.C.trifluoroacetic eluent.C.trifluoroacetic.unit eluent.C.phosphor eluent.C.phosphor.unit eluent.C.nh4ac eluent.C.nh4ac.unit eluent.C.nh4form eluent.C.nh4form.unit eluent.C.nh4carb eluent.C.nh4carb.unit eluent.C.nh4bicarb eluent.C.nh4bicarb.unit eluent.C.nh4f eluent.C.nh4f.unit eluent.C.nh4oh eluent.C.nh4oh.unit eluent.C.trieth eluent.C.trieth.unit eluent.C.triprop eluent.C.triprop.unit eluent.C.tribut eluent.C.tribut.unit eluent.C.nndimethylhex eluent.C.nndimethylhex.unit eluent.C.medronic eluent.C.medronic.unit eluent.C.pH eluent.D.h2o eluent.D.meoh eluent.D.acn eluent.D.iproh eluent.D.acetone eluent.D.hex eluent.D.chcl3 eluent.D.ch2cl2 eluent.D.hept eluent.D.formic eluent.D.formic.unit eluent.D.acetic eluent.D.acetic.unit eluent.D.trifluoroacetic eluent.D.trifluoroacetic.unit eluent.D.phosphor eluent.D.phosphor.unit eluent.D.nh4ac eluent.D.nh4ac.unit eluent.D.nh4form eluent.D.nh4form.unit eluent.D.nh4carb eluent.D.nh4carb.unit eluent.D.nh4bicarb eluent.D.nh4bicarb.unit eluent.D.nh4f eluent.D.nh4f.unit eluent.D.nh4oh eluent.D.nh4oh.unit eluent.D.trieth eluent.D.trieth.unit eluent.D.triprop eluent.D.triprop.unit eluent.D.tribut eluent.D.tribut.unit eluent.D.nndimethylhex eluent.D.nndimethylhex.unit eluent.D.medronic eluent.D.medronic.unit eluent.D.pH gradient.start.A gradient.start.B gradient.start.C gradient.start.D gradient.end.A gradient.end.B gradient.end.C gradient.end.D eluent.A.h2o.unit eluent.A.acn.unit eluent.B.h2o.unit eluent.B.acn.unit +0395 Agilent InfinityLab Poroshell 120 SB-C18 L1 100.0 2.1 2.7 40.0 0.2 100 0 0 0 0 0 0 0 0 0.1 % 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 100 0 0 0 0 0 0 0.0 % 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 98.0 2.0 0 0 5.0 95.0 0 0 % % % % diff --git a/raw_data/0395/0395_metadata.yaml b/raw_data/0395/0395_metadata.yaml new file mode 100644 index 000000000..a28f32fdb --- /dev/null +++ b/raw_data/0395/0395_metadata.yaml @@ -0,0 +1,30 @@ +column: + name: Agilent InfinityLab Poroshell 120 SB-C18 + id: 2.1 + temperature: 40 + flowrate: 0.2 + usp.code: L1 + length: 100 + particle.size: '2.7' +eluent: + A: + h2o: + value: 100 + unit: '%' + acn: + value: 0 + unit: '%' + formic: + value: 0.1 + unit: '%' + B: + h2o: + value: 0 + unit: '%' + acn: + value: 100 + unit: '%' + formic: + value: 0 + unit: '%' +id: '0395' diff --git a/raw_data/0395/0395_rtdata.tsv b/raw_data/0395/0395_rtdata.tsv new file mode 100644 index 000000000..f2fcd179a --- /dev/null +++ b/raw_data/0395/0395_rtdata.tsv @@ -0,0 +1,68 @@ +id name formula rt pubchem.cid pubchem.smiles.isomeric pubchem.smiles.canonical pubchem.inchi pubchem.inchikey id.chebi id.hmdb id.lipidmaps id.kegg comment +0395_00001 1.092416667 93072 C([C@@H](C(=O)O)NC(=O)N)C(=O)O +0395_00002 1.092416667 6322 C(C[C@@H](C(=O)O)N)CN=C(N)N +0395_00003 1.135783333 5962 C(CCN)C[C@@H](C(=O)O)N +0395_00004 1.171483333 65070 C1[C@@H]([C@H](O[C@H]1N2C=CC(=O)NC2=O)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O +0395_00005 1.2409 6274 C1=C(NC=N1)C[C@@H](C(=O)O)N +0395_00006 1.2409 135398599 C1[C@@H]([C@H](O[C@H]1N2C=NC3=C2N=C(NC3=O)N)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O +0395_00007 1.271183333 668 C(C(=O)COP(=O)(O)O)O C(C(=O)COP(=O)(O)O)O +0395_00008 1.271183333 5961 C(CC(=O)N)[C@@H](C(=O)O)N +0395_00009 1.271183333 92135 C[C@H](CC(=O)O)O +0395_00010 1.305366667 68841 C([C@@H](C(=O)O)N)OP(=O)(O)O +0395_00011 1.339 166760 C1=NC(=C(N1[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)O)O)O)NC=O)C(=O)N +0395_00012 1.339 5960 C([C@@H](C(=O)O)N)C(=O)O +0395_00013 1.339 69507 C([C@H]([C@H]([C@@H](C(=O)CO)O)O)O)OP(=O)(O)O +0395_00014 1.3748 5958 C([C@@H]1[C@H]([C@@H]([C@H](C(O1)O)O)O)O)OP(=O)(O)O +0395_00015 1.3748 440996 CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](OC1O)COP(=O)(O)O)O)O +0395_00016 1.3748 736172 COC1=C(C=CC(=C1)[C@@H](C(=O)O)O)O +0395_00017 1.407383333 145742 C1C[C@H](NC1)C(=O)O +0395_00018 1.4458 1102 C(CCNCCCN)CN C(CCNCCCN)CN +0395_00019 1.4843 439231 C[C@@H](C=O)O +0395_00020 1.620333333 129 CC(C)CCC=O CC(C)CCC=O +0395_00021 1.620333333 997 C1=CC=C(C=C1)CC(=O)C(=O)O C1=CC=C(C=C1)CC(=O)C(=O)O +0395_00022 1.620333333 19166 CCC(=C)C(=O)O CCC(=C)C(=O)O +0395_00023 1.620333333 439213 C([C@@H]1[C@H]([C@@H]([C@H](C(O1)O)N)O)O)O +0395_00024 2.099616667 124886 C(CC(=O)N[C@@H](CS)C(=O)NCC(=O)O)[C@@H](C(=O)O)N +0395_00025 2.3587 20057277 CCCCCCCCCCCCCCCCCCCCCC(=O)NC(CO[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O[C@@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O)O)O)O)C(/C=C\CCCCCCCCCCCCC)O +0395_00026 2.4617 936 C1=CC(=CN=C1)C(=O)N C1=CC(=CN=C1)C(=O)N +0395_00027 2.5066 11966268 C1[C@@H](C=N[C@H]1C(=O)O)O +0395_00028 2.5066 135398638 C1=NC2=C(N1)C(=O)NC=N2 C1=NC2=C(N1)C(=O)NC=N2 +0395_00029 2.5066 1060 CC(=O)C(=O)O CC(=O)C(=O)O +0395_00030 2.865133333 975 C(CC(=O)NC(CSSCC(C(=O)NCC(=O)O)NC(=O)CCC(C(=O)O)N)C(=O)NCC(=O)O)C(C(=O)O)N C(CC(=O)NC(CSSCC(C(=O)NCC(=O)O)NC(=O)CCC(C(=O)O)N)C(=O)NCC(=O)O)C(C(=O)O)N +0395_00031 2.865133333 6022 C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)O)O)O)N +0395_00032 2.865133333 750 C(C(=O)O)N C(C(=O)O)N +0395_00033 2.94045 6306 CC[C@H](C)[C@@H](C(=O)O)N +0395_00034 2.94045 439174 CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](OC1O)CO)O)O +0395_00035 3.366883333 107689 C[C@@H](C(=O)O)O +0395_00036 3.75675 753 C(C(CO)O)O +0395_00037 3.779316667 91506 CC(C)(COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCCSC(=O)CC(C)(CC(=O)O)O)O +0395_00038 4.10195 5988 C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@]2([C@H]([C@@H]([C@H](O2)CO)O)O)CO)O)O)O)O +0395_00039 4.10195 13711 C1[C@@H]([C@H](O[C@H]1N2C=CC(=NC2=O)N)CO)O +0395_00040 4.445383333 525 C(C(C(=O)O)O)C(=O)O C(C(C(=O)O)O)C(=O)O +0395_00041 4.615583333 65091 C1[C@@H]([C@H](O[C@H]1N2C=CC(=NC2=O)N)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O +0395_00042 4.615583333 60961 C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)N +0395_00043 5.185816667 135398592 C1[C@@H]([C@H](O[C@H]1N2C=NC3=C2N=C(NC3=O)N)CO)O +0395_00044 5.465783333 445675 CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@@H]1OP(=O)(O)OP(=O)(O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=CC(=O)NC3=O)O)O)CO)O)O +0395_00045 6.012716667 6106 CC(C)C[C@@H](C(=O)O)N +0395_00046 6.115133333 5312804 CCCCCCCCC[C@H](CC(=O)O)O +0395_00047 6.368833333 252379 C[C@]12CC[C@H]3[C@H]([C@@H]1CCC2=O)CCC4=CC(=O)CC[C@]34CO +0395_00048 6.530083333 1110 C(CC(=O)O)C(=O)O C(CC(=O)O)C(=O)O +0395_00049 8.127366667 637090 C/C=C/C(=O)O +0395_00050 8.31735 160617 C1=C(N(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)O)O)O)C(=O)O +0395_00051 8.31735 65110 C1=NC(=C(N1[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)O)O)O)N)C(=O)N +0395_00052 8.580266667 5884 C1C=CN(C=C1C(=O)N)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)OC[C@@H]3[C@H]([C@H]([C@@H](O3)N4C=NC5=C(N=CN=C54)N)OP(=O)(O)O)O)O)O +0395_00053 8.907783333 6435286 CCCCC/C=C\C/C=C\C=C\C=C\[C@H]([C@H](CCCC(=O)O)O)SCC(C(=O)NCC(=O)O)N +0395_00054 9.392733333 135398640 C1=NC(=O)C2=C(N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O +0395_00055 10.06956667 6133 C1=CN(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O +0395_00056 11.71331667 444493 CC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O +0395_00057 11.74543333 135398595 C1[C@@H]([C@H](O[C@H]1N2C=NC3=C2N=C(NC3=O)N)COP(=O)(O)OP(=O)(O)O)O +0395_00058 11.97116667 5793 C([C@@H]1[C@H]([C@@H]([C@H](C(O1)O)O)O)O)O +0395_00059 12.4397 10197713 CCC[C@H](CC(=O)O)O +0395_00060 12.69 5282729 CCCCCCCCC/C=C/C(=O)O +0395_00061 12.9665 6031 C1=CN(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)O)O)O +0395_00062 13.26108333 5280360 CCCCC[C@@H](/C=C/[C@H]1[C@@H](CC(=O)[C@@H]1C/C=C\CCCC(=O)O)O)O +0395_00063 13.46323333 160913 C([C@@H]1[C@H]([C@H]([C@@H](O1)NC(=O)CN)O)O)OP(=O)(O)O +0395_00064 14.67288333 53477904 CC(CCCC(CO)COS(=O)(=O)O)C1CCC2[C@@]1([C@@H](CC3C2[C@@H](CC4[C@@]3(CC[C@H](C4)O)C)O)O)C +0395_00065 14.72423333 5789 CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)CO)O +0395_00066 15.06281667 5280335 CCCCCCCCCCCCC/C=C/[C@H]([C@H](CO)N)O +0395_00067 15.62601667 11953816 CCCCCCCCCCCCCCCC(=O)O[C@H](CC(=O)[O-])C[N+](C)(C)C diff --git a/raw_data/0395/0395_rtdata.tsv.old b/raw_data/0395/0395_rtdata.tsv.old new file mode 100644 index 000000000..9fe367844 --- /dev/null +++ b/raw_data/0395/0395_rtdata.tsv.old @@ -0,0 +1,68 @@ +rt comment id pubchem.cid pubchem.smiles.isomeric +1.092416667 draft_23062_00001 93072 C([C@@H](C(=O)O)NC(=O)N)C(=O)O +1.092416667 draft_23062_00002 6322 C(C[C@@H](C(=O)O)N)CN=C(N)N +1.135783333 draft_23062_00003 5962 C(CCN)C[C@@H](C(=O)O)N +1.171483333 draft_23062_00004 65070 C1[C@@H]([C@H](O[C@H]1N2C=CC(=O)NC2=O)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O +1.2409 draft_23062_00005 6274 C1=C(NC=N1)C[C@@H](C(=O)O)N +1.2409 draft_23062_00006 135398599 C1[C@@H]([C@H](O[C@H]1N2C=NC3=C2N=C(NC3=O)N)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O +1.271183333 draft_23062_00007 668 C(C(=O)COP(=O)(O)O)O +1.271183333 draft_23062_00008 5961 C(CC(=O)N)[C@@H](C(=O)O)N +1.271183333 draft_23062_00009 92135 C[C@H](CC(=O)O)O +1.305366667 draft_23062_00010 68841 C([C@@H](C(=O)O)N)OP(=O)(O)O +1.339 draft_23062_00011 166760 C1=NC(=C(N1[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)O)O)O)NC=O)C(=O)N +1.339 draft_23062_00012 5960 C([C@@H](C(=O)O)N)C(=O)O +1.339 draft_23062_00013 69507 C([C@H]([C@H]([C@@H](C(=O)CO)O)O)O)OP(=O)(O)O +1.3748 draft_23062_00014 5958 C([C@@H]1[C@H]([C@@H]([C@H](C(O1)O)O)O)O)OP(=O)(O)O +1.3748 draft_23062_00015 440996 CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](OC1O)COP(=O)(O)O)O)O +1.3748 draft_23062_00016 736172 COC1=C(C=CC(=C1)[C@@H](C(=O)O)O)O +1.407383333 draft_23062_00017 145742 C1C[C@H](NC1)C(=O)O +1.4458 draft_23062_00018 1102 C(CCNCCCN)CN +1.4843 draft_23062_00019 439231 C[C@@H](C=O)O +1.620333333 draft_23062_00020 129 CC(C)CCC=O +1.620333333 draft_23062_00021 997 C1=CC=C(C=C1)CC(=O)C(=O)O +1.620333333 draft_23062_00022 19166 CCC(=C)C(=O)O +1.620333333 draft_23062_00023 439213 C([C@@H]1[C@H]([C@@H]([C@H](C(O1)O)N)O)O)O +2.099616667 draft_23062_00024 124886 C(CC(=O)N[C@@H](CS)C(=O)NCC(=O)O)[C@@H](C(=O)O)N +2.3587 draft_23062_00025 20057277 CCCCCCCCCCCCCCCCCCCCCC(=O)NC(CO[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O[C@@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O)O)O)O)C(/C=C\CCCCCCCCCCCCC)O +2.4617 draft_23062_00026 936 C1=CC(=CN=C1)C(=O)N +2.5066 draft_23062_00027 11966268 C1[C@@H](C=N[C@H]1C(=O)O)O +2.5066 draft_23062_00028 135398638 C1=NC2=C(N1)C(=O)NC=N2 +2.5066 draft_23062_00029 1060 CC(=O)C(=O)O +2.865133333 draft_23062_00030 975 C(CC(=O)NC(CSSCC(C(=O)NCC(=O)O)NC(=O)CCC(C(=O)O)N)C(=O)NCC(=O)O)C(C(=O)O)N +2.865133333 draft_23062_00031 6022 C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)O)O)O)N +2.865133333 draft_23062_00032 750 C(C(=O)O)N +2.94045 draft_23062_00033 6306 CC[C@H](C)[C@@H](C(=O)O)N +2.94045 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CC(CCCC(CO)COS(=O)(=O)O)C1CCC2[C@@]1([C@@H](CC3C2[C@@H](CC4[C@@]3(CC[C@H](C4)O)C)O)O)C +14.72423333 draft_23062_00065 5789 CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)CO)O +15.06281667 draft_23062_00066 5280335 CCCCCCCCCCCCC/C=C/[C@H]([C@H](CO)N)O +15.62601667 draft_23062_00067 11953816 CCCCCCCCCCCCCCCC(=O)O[C@H](CC(=O)[O-])C[N+](C)(C)C diff --git a/raw_data/0396/0396_gradient.tsv b/raw_data/0396/0396_gradient.tsv new file mode 100644 index 000000000..e40ecef1a --- /dev/null +++ b/raw_data/0396/0396_gradient.tsv @@ -0,0 +1,6 @@ +t [min] flow rate [ml/min] A [%] B [%] +0.5 0.3 95 5 +3.5 0.3 80 20 +5.5 0.3 75 25 +7 0.3 43 57 +8 0.3 10 90 diff --git a/raw_data/0396/0396_info.tsv b/raw_data/0396/0396_info.tsv new file mode 100644 index 000000000..cea59cbcc --- /dev/null +++ b/raw_data/0396/0396_info.tsv @@ -0,0 +1,2 @@ +id url source comment authors name missing information mail +0396 10.1016/j.chroma.2013.03.006 Submitted by Fangyuan Sun Alessandro Musenga, David A. Cowan ROASMI_55 diff --git a/raw_data/0396/0396_metadata.tsv b/raw_data/0396/0396_metadata.tsv new file mode 100644 index 000000000..50d6ad9bb --- /dev/null +++ b/raw_data/0396/0396_metadata.tsv @@ -0,0 +1,2 @@ +id column.name column.usp.code column.length column.id column.particle.size column.temperature column.flowrate eluent.A.h2o eluent.A.meoh eluent.A.acn eluent.A.iproh eluent.A.acetone eluent.A.hex eluent.A.chcl3 eluent.A.ch2cl2 eluent.A.hept eluent.A.formic eluent.A.formic.unit eluent.A.acetic eluent.A.acetic.unit eluent.A.trifluoroacetic eluent.A.trifluoroacetic.unit eluent.A.phosphor eluent.A.phosphor.unit eluent.A.nh4ac eluent.A.nh4ac.unit eluent.A.nh4form eluent.A.nh4form.unit eluent.A.nh4carb eluent.A.nh4carb.unit eluent.A.nh4bicarb eluent.A.nh4bicarb.unit eluent.A.nh4f eluent.A.nh4f.unit eluent.A.nh4oh eluent.A.nh4oh.unit eluent.A.trieth eluent.A.trieth.unit eluent.A.triprop eluent.A.triprop.unit eluent.A.tribut eluent.A.tribut.unit eluent.A.nndimethylhex eluent.A.nndimethylhex.unit eluent.A.medronic eluent.A.medronic.unit eluent.A.pH eluent.B.h2o eluent.B.meoh eluent.B.acn eluent.B.iproh eluent.B.acetone eluent.B.hex eluent.B.chcl3 eluent.B.ch2cl2 eluent.B.hept eluent.B.formic eluent.B.formic.unit eluent.B.acetic eluent.B.acetic.unit eluent.B.trifluoroacetic eluent.B.trifluoroacetic.unit eluent.B.phosphor eluent.B.phosphor.unit eluent.B.nh4ac eluent.B.nh4ac.unit eluent.B.nh4form eluent.B.nh4form.unit eluent.B.nh4carb eluent.B.nh4carb.unit eluent.B.nh4bicarb eluent.B.nh4bicarb.unit eluent.B.nh4f eluent.B.nh4f.unit eluent.B.nh4oh eluent.B.nh4oh.unit eluent.B.trieth eluent.B.trieth.unit eluent.B.triprop eluent.B.triprop.unit eluent.B.tribut eluent.B.tribut.unit eluent.B.nndimethylhex eluent.B.nndimethylhex.unit eluent.B.medronic eluent.B.medronic.unit eluent.B.pH eluent.C.h2o eluent.C.meoh eluent.C.acn eluent.C.iproh eluent.C.acetone eluent.C.hex eluent.C.chcl3 eluent.C.ch2cl2 eluent.C.hept eluent.C.formic eluent.C.formic.unit eluent.C.acetic eluent.C.acetic.unit eluent.C.trifluoroacetic eluent.C.trifluoroacetic.unit eluent.C.phosphor eluent.C.phosphor.unit eluent.C.nh4ac eluent.C.nh4ac.unit eluent.C.nh4form eluent.C.nh4form.unit eluent.C.nh4carb eluent.C.nh4carb.unit eluent.C.nh4bicarb eluent.C.nh4bicarb.unit eluent.C.nh4f eluent.C.nh4f.unit eluent.C.nh4oh eluent.C.nh4oh.unit eluent.C.trieth eluent.C.trieth.unit eluent.C.triprop eluent.C.triprop.unit eluent.C.tribut eluent.C.tribut.unit eluent.C.nndimethylhex eluent.C.nndimethylhex.unit eluent.C.medronic eluent.C.medronic.unit eluent.C.pH eluent.D.h2o eluent.D.meoh eluent.D.acn eluent.D.iproh eluent.D.acetone eluent.D.hex eluent.D.chcl3 eluent.D.ch2cl2 eluent.D.hept eluent.D.formic eluent.D.formic.unit eluent.D.acetic eluent.D.acetic.unit eluent.D.trifluoroacetic eluent.D.trifluoroacetic.unit eluent.D.phosphor eluent.D.phosphor.unit eluent.D.nh4ac eluent.D.nh4ac.unit eluent.D.nh4form eluent.D.nh4form.unit eluent.D.nh4carb eluent.D.nh4carb.unit eluent.D.nh4bicarb eluent.D.nh4bicarb.unit eluent.D.nh4f eluent.D.nh4f.unit eluent.D.nh4oh eluent.D.nh4oh.unit eluent.D.trieth eluent.D.trieth.unit eluent.D.triprop eluent.D.triprop.unit eluent.D.tribut eluent.D.tribut.unit eluent.D.nndimethylhex eluent.D.nndimethylhex.unit eluent.D.medronic eluent.D.medronic.unit eluent.D.pH gradient.start.A gradient.start.B gradient.start.C gradient.start.D gradient.end.A gradient.end.B gradient.end.C gradient.end.D eluent.A.h2o.unit eluent.A.acn.unit eluent.B.h2o.unit eluent.B.acn.unit +0396 Waters ACQUITY UPLC BEH C18 L1 50.0 2.1 1.7 30.0 0.3 100 0 0 0 0 0 0 0 0 0.3 % 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 100 0 0 0 0 0 0 0.0 % 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 95.0 5.0 0 0 10.0 90.0 0 0 % % % % diff --git a/raw_data/0396/0396_metadata.yaml b/raw_data/0396/0396_metadata.yaml new file mode 100644 index 000000000..fec642ce5 --- /dev/null +++ b/raw_data/0396/0396_metadata.yaml @@ -0,0 +1,30 @@ +column: + name: Waters ACQUITY UPLC BEH C18 + id: 2.1 + temperature: 30 + flowrate: 0.3 + usp.code: L1 + length: 50 + particle.size: '1.7' +eluent: + A: + h2o: + value: 100 + unit: '%' + formic: + value: 0.3 + unit: '%' + acn: + value: 0 + unit: '%' + B: + h2o: + value: 0 + unit: '%' + formic: + value: 0 + unit: '%' + acn: + value: 100 + unit: '%' +id: '0396' diff --git a/raw_data/0396/0396_rtdata.tsv b/raw_data/0396/0396_rtdata.tsv new file mode 100644 index 000000000..e07f1a847 --- /dev/null +++ b/raw_data/0396/0396_rtdata.tsv @@ -0,0 +1,125 @@ +id name formula rt pubchem.cid pubchem.smiles.isomeric pubchem.smiles.canonical pubchem.inchi pubchem.inchikey id.chebi id.hmdb id.lipidmaps id.kegg comment +0396_00001 0.58 17513 C1=NC(=C(N1[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)O)N)C(=O)N +0396_00002 0.65 9701 CC(C(C1=CC=C(C=C1)O)O)NC CC(C(C1=CC=C(C=C1)O)O)NC +0396_00003 0.67 75994 C1CN(CCN1)CC2=CC=CC=C2 C1CN(CCN1)CC2=CC=CC=C2 +0396_00004 0.92 3306 CCNCC(C1=CC(=CC=C1)O)O CCNCC(C1=CC(=CC=C1)O)O +0396_00005 1.1 5288826 CN1CC[C@]23[C@@H]4[C@H]1CC5=C2C(=C(C=C5)O)O[C@H]3[C@H](C=C4)O +0396_00006 1.17 12234986 C[C@H](CC1=CC=C(C=C1)O)N +0396_00007 1.21 5284604 CN1CC[C@]23[C@@H]4C(=O)CC[C@]2([C@H]1CC5=C3C(=C(C=C5)O)O4)O +0396_00008 1.24 4655 CC(CC1=CC=C(C=C1)O)NC CC(CC1=CC=C(C=C1)O)NC +0396_00009 1.29 3590 CC(CCCC(C)(C)O)N CC(CCCC(C)(C)O)N +0396_00010 1.43 3086576 CC(C)N[C@@H]1CCN2C3=C([C@H]1O)C=CC=C3NC2=O +0396_00011 1.44 5403 CC(C)(C)NCC(C1=CC(=CC(=C1)O)O)O +0396_00012 1.45 2083 CC(C)(C)NCC(C1=CC(=C(C=C1)O)CO)O CC(C)(C)NCC(C1=CC(=C(C=C1)O)CO)O +0396_00013 1.48 5284570 CN1CC[C@]23[C@@H]4[C@H]1CC5=C2C(=C(C=C5)O)O[C@H]3C(=O)CC4 +0396_00014 1.58 5253 CC(C)NCC(C1=CC=C(C=C1)NS(=O)(=O)C)O CC(C)NCC(C1=CC=C(C=C1)NS(=O)(=O)C)O +0396_00015 1.62 2249 CC(C)NCC(COC1=CC=C(C=C1)CC(=O)N)O CC(C)NCC(COC1=CC=C(C=C1)CC(=O)N)O +0396_00016 1.7 441457 C[C@@H]([C@H](C1=CC=CC=C1)O)N +0396_00017 1.78 1986 CC(=O)NC1=NN=C(S1)S(=O)(=O)N 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b/raw_data/0396/0396_rtdata.tsv.old new file mode 100644 index 000000000..0bdc8bc4a --- /dev/null +++ b/raw_data/0396/0396_rtdata.tsv.old @@ -0,0 +1,125 @@ +rt comment id pubchem.cid pubchem.smiles.isomeric +0.58 draft_25135_00001 17513 C1=NC(=C(N1[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)O)N)C(=O)N +0.65 draft_25135_00002 9701 CC(C(C1=CC=C(C=C1)O)O)NC +0.67 draft_25135_00003 75994 C1CN(CCN1)CC2=CC=CC=C2 +0.92 draft_25135_00004 3306 CCNCC(C1=CC(=CC=C1)O)O +1.1 draft_25135_00005 5288826 CN1CC[C@]23[C@@H]4[C@H]1CC5=C2C(=C(C=C5)O)O[C@H]3[C@H](C=C4)O +1.17 draft_25135_00006 12234986 C[C@H](CC1=CC=C(C=C1)O)N +1.21 draft_25135_00007 5284604 CN1CC[C@]23[C@@H]4C(=O)CC[C@]2([C@H]1CC5=C3C(=C(C=C5)O)O4)O +1.24 draft_25135_00008 4655 CC(CC1=CC=C(C=C1)O)NC +1.29 draft_25135_00009 3590 CC(CCCC(C)(C)O)N +1.43 draft_25135_00010 3086576 CC(C)N[C@@H]1CCN2C3=C([C@H]1O)C=CC=C3NC2=O +1.44 draft_25135_00011 5403 CC(C)(C)NCC(C1=CC(=CC(=C1)O)O)O +1.45 draft_25135_00012 2083 CC(C)(C)NCC(C1=CC(=C(C=C1)O)CO)O +1.48 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CN1CC[C@]23[C@@H]4C(=O)CC[C@]2([C@H]1CC5=C3C(=C(C=C5)OC)O4)O +2.5 draft_25135_00029 1614 CC(CC1=CC2=C(C=C1)OCO2)N +2.51 draft_25135_00030 4762 CC1C(OCCN1)C2=CC=CC=C2 +2.55 draft_25135_00031 30487 C[C@H]1[C@@H](OCCN1C)C2=CC=CC=C2 +2.57 draft_25135_00032 22276 CC(CNC)C1=CC=CC=C1 +2.59 draft_25135_00033 10836 C[C@@H](CC1=CC=CC=C1)NC +2.65 draft_25135_00034 2583 CC(C)(C)NCC(COC1=CC=CC2=C1CCC(=O)N2)O +2.7 draft_25135_00035 4723 C1=CC=C(C=C1)C2C(=O)N=C(O2)N +2.73 draft_25135_00036 7029 CCN(CC)C(C)C(=O)C1=CC=CC=C1 +2.73 draft_25135_00037 1615 CC(CC1=CC2=C(C=C1)OCO2)NC +2.74 draft_25135_00038 4828 CC(C)NCC(COC1=CC=CC2=C1C=CN2)O +2.76 draft_25135_00039 20006 CC(CC1=CC=CC=C1)N(C)C +2.77 draft_25135_00040 61810 CC(CC1=CC=CC=C1)NCCC#N +2.81 draft_25135_00041 39147 CC(C)(C)NCC(COC1=CC=CC2=C1C[C@@H]([C@@H](C2)O)O)O +2.87 draft_25135_00042 7753 CCC(C)CC(C)N +2.91 draft_25135_00043 4771 CC(C)(CC1=CC=CC=C1)N +3 draft_25135_00044 5546 C1=CC=C(C=C1)C2=NC3=C(N=C(N=C3N=C2N)N)N +3.01 draft_25135_00045 441071 C1CN2CC3=CCO[C@H]4CC(=O)N5[C@H]6[C@H]4[C@H]3C[C@H]2[C@@]61C7=CC=CC=C75 +3.14 draft_25135_00046 3677 CC(C)(CC1=CC=CC=C1)NC +3.17 draft_25135_00047 5603 CCCCCC(C)N +3.25 draft_25135_00048 115808 CC1=CC=CC=C1CC(C)N +3.25 draft_25135_00049 86863 C1CCNC(C1)C(C2=CC=CC=C2)C(=O)O +3.3 draft_25135_00050 4117 CC(CC1=CC=CC=C1OC)NC +3.31 draft_25135_00051 448223 CN1[C@H]2CC[C@@H]1[C@H]([C@H](C2)OC(=O)C3=CC=CC=C3)C(=O)O +3.38 draft_25135_00052 26757 C[C@H](CC1=CC=CC=C1)N(C)CC#C +3.45 draft_25135_00053 199116 CC1=CC=C(C=C1)CC(C)N +3.6 draft_25135_00054 22297 CC(CCC=C(C)C)NC +3.62 draft_25135_00055 33624 CC(C)(C)NC[C@@H](COC1=NSN=C1N2CCOCC2)O +3.71 draft_25135_00056 1978 CCCC(=O)NC1=CC(=C(C=C1)OCC(CNC(C)C)O)C(=O)C +3.81 draft_25135_00057 4171 CC(C)NCC(COC1=CC=C(C=C1)CCOC)O +3.86 draft_25135_00058 132441 C1C(CN(C1=O)CC(=O)N)C2=CC=CC=C2 +3.9 draft_25135_00059 4158 COC(=O)C(C1CCCCN1)C2=CC=CC=C2 +3.94 draft_25135_00060 3410 CC(CC1=CC=C(C=C1)OC)NCC(C2=CC(=C(C=C2)O)NC=O)O +4 draft_25135_00061 3914 CC(C)(C)NCC(COC1=CC=CC2=C1CCCC2=O)O +4.01 draft_25135_00062 19527 CC(CC1=CC=CC=C1)NCCN2C=NC3=C2C(=O)N(C(=O)N3C)C +4.31 draft_25135_00063 59768 CC(C)NCC(COC1=CC=C(C=C1)CCC(=O)OC)O +4.4 draft_25135_00064 7558 CC(CC1CCCCC1)NC +4.43 draft_25135_00065 4058 CCOC(=O)C1(CCN(CC1)C)C2=CC=CC=C2 +4.46 draft_25135_00066 2663 CCN(CC)C(=O)NC1=CC(=C(C=C1)OCC(CNC(C)(C)C)O)C(=O)C +4.46 draft_25135_00067 26762 CC(CC1=CC=CC=C1)N(C)CC2=CC=CO2 +4.55 draft_25135_00068 5368010 CCC(C(=O)N(C)C)N(CC)C(=O)/C=C/C +4.59 draft_25135_00069 54766 CC(C)(C)NCC(C1=CC(=CC(=C1)OC(=O)N(C)C)OC(=O)N(C)C)O +4.66 draft_25135_00070 4631 CC(C)NCC(COC1=CC=CC=C1OCC=C)O +4.75 draft_25135_00071 10083 C1CCNC(C1)C(C2=CC=CC=C2)(C3=CC=CC=C3)O +4.76 draft_25135_00072 6328253 C1=CC=C2C(=C1)C=CC=C2OCC(C/C(=N/O)/N)O +4.77 draft_25135_00073 9363 CCN(CC)C(=O)C1=CC(=C(C=C1)O)OC +4.84 draft_25135_00074 135438121 C1CC1N=C2NC(=O)C(O2)C3=CC=CC=C3 +4.97 draft_25135_00075 14584 CCNC1C2CCC(C2)C1C3=CC=CC=C3 +5.03 draft_25135_00076 2405 CC(C)NCC(COC1=CC=C(C=C1)COCCOC(C)C)O +5.07 draft_25135_00077 441278 C[C@H]1[C@H]2CC3=C([C@@]1(CCN2CC=C(C)C)C)C=C(C=C3)O +5.09 draft_25135_00078 14592 CCCC(CC1=CC=CC=C1)N2CCCC2 +5.1 draft_25135_00079 3869 CC(CCC1=CC=CC=C1)NCC(C2=CC(=C(C=C2)O)C(=O)N)O +5.59 draft_25135_00080 5311017 C[C@@H](CC1=CC=CC=C1)N(C)CC2=CC=CC=C2 +5.62 draft_25135_00081 31477 CC1=CC(=C(C(=C1OC(=O)C)C)C)OCC(CNC(C)C)O +5.7 draft_25135_00082 3033226 C1=CC=C(C=C1)C(C2=CC=CC=C2)S(=O)CC(=O)NO +5.78 draft_25135_00083 4946 CC(C)NCC(COC1=CC=CC2=CC=CC=C21)O +5.92 draft_25135_00084 5369258 CCCN(C(CC)C(=O)N(C)C)C(=O)/C=C/C +5.93 draft_25135_00085 2119 CC(C)NCC(COC1=CC=CC=C1CC=C)O +6.01 draft_25135_00086 4236 C1=CC=C(C=C1)C(C2=CC=CC=C2)S(=O)CC(=O)N +6.01 draft_25135_00087 3345 CCC(=O)N(C1CCN(CC1)CCC2=CC=CC=C2)C3=CC=CC=C3 +6.02 draft_25135_00088 41781 CC1=CC(=CC=C1)NC2=C(C=NC=C2)S(=O)(=O)NC(=O)NC(C)C +6.11 draft_25135_00089 2369 CC(C)NCC(COC1=CC=C(C=C1)CCOCC2CC2)O +6.12 draft_25135_00090 5865 C[C@]12CC(=O)[C@H]3[C@H]([C@@H]1CC[C@@]2(C(=O)CO)O)CCC4=CC(=O)C=C[C@]34C +6.15 draft_25135_00091 5755 C[C@]12C[C@@H]([C@H]3[C@H]([C@@H]1CC[C@@]2(C(=O)CO)O)CCC4=CC(=O)C=C[C@]34C)O +6.23 draft_25135_00092 5754 C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@H]2[C@H](C[C@]4([C@H]3CC[C@@]4(C(=O)CO)O)C)O +6.31 draft_25135_00093 222786 C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@H]2C(=O)C[C@]4([C@H]3CC[C@@]4(C(=O)CO)O)C +6.48 draft_25135_00094 3326 CC(C)C1=C(N(N(C1=O)C2=CC=CC=C2)C)CN(C)C(C)CC3=CC=CC=C3 +6.55 draft_25135_00095 644073 C[C@]([C@H]1C[C@@]23CC[C@@]1([C@H]4[C@@]25CCN([C@@H]3CC6=C5C(=C(C=C6)O)O4)CC7CC7)OC)(C(C)(C)C)O +6.56 draft_25135_00096 13769 C[C@]12CC[C@H]3[C@H]([C@@H]1CCC(=O)O2)CCC4=CC(=O)C=C[C@]34C +6.58 draft_25135_00097 5035 C1CCN(CC1)CCOC2=CC=C(C=C2)C(=O)C3=C(SC4=C3C=CC(=C4)O)C5=CC=C(C=C5)O +6.69 draft_25135_00098 3085267 C1=CC=C(C=C1)C(C2=CC=CC=C2)S(=O)CC(=O)O +6.7 draft_25135_00099 14299601 C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@]2(C)O)CC[C@@H]4[C@@]3(CC5=C(C4)NNC5=O)C +6.7 draft_25135_00100 53477768 C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@]2(C)O)CC[C@@H]4[C@@]3(CC5=C([C@@H]4O)NN=C5)C +6.75 draft_25135_00101 443872 C[C@]12CCC(=O)C=C1C[C@H]([C@@H]3[C@]24[C@H](O4)C[C@]5([C@H]3CC[C@@]56CCC(=O)O6)C)C(=O)OC +6.78 draft_25135_00102 6741 C[C@H]1C[C@H]2[C@@H]3CC[C@@]([C@]3(C[C@@H]([C@@H]2[C@@]4(C1=CC(=O)C=C4)C)O)C)(C(=O)CO)O +6.81 draft_25135_00103 2585 COC1=CC=CC=C1OCCNCC(COC2=CC=CC3=C2C4=CC=CC=C4N3)O +6.91 draft_25135_00104 2187 CC(C)(C#N)C1=CC(=CC(=C1)CN2C=NC=N2)C(C)(C)C#N +6.95 draft_25135_00105 44112 CC1=CC2=C(N1)C=CC=C2OCC(CNC(C)(C)C)OC(=O)C3=CC=CC=C3 +6.97 draft_25135_00106 92943 C[C@H](CN1CCOCC1)C(C2=CC=CC=C2)(C3=CC=CC=C3)C(=O)N4CCCC4 +6.98 draft_25135_00107 5311066 C[C@]12C[C@@H]([C@H]3[C@H]([C@@H]1C[C@@H]4[C@]2(OC(O4)(C)C)C(=O)CO)CCC5=CC(=O)C=C[C@]35C)O +7.03 draft_25135_00108 4095 CCC(=O)C(CC(C)N(C)C)(C1=CC=CC=C1)C2=CC=CC=C2 +7.12 draft_25135_00109 261000 C[C@@]1(CC[C@@H]2[C@@]1(C=CC3=C4CCC(=O)C=C4CC[C@@H]23)C)O +7.12 draft_25135_00110 5152 C1=CC=C(C=C1)CCCCOCCCCCCNCC(C2=CC(=C(C=C2)O)CO)O +7.17 draft_25135_00111 20395 CCC(C1=CC=CC=C1)C(=O)OCCN2CCOC(C2C)C3=CC=CC=C3 +7.2 draft_25135_00112 189821 CC1=N[C@@]2([C@H](O1)C[C@@H]3[C@@]2(C[C@@H]([C@H]4[C@H]3CCC5=CC(=O)C=C[C@]45C)O)C)C(=O)COC(=O)C +7.25 draft_25135_00113 9551611 CC(CC1=CC=CC=C1)[N+]2=NOC(=C2)/N=C(/NC3=CC=CC=C3)\[O-] +7.46 draft_25135_00114 5281004 CCCC1O[C@@H]2C[C@H]3[C@@H]4CCC5=CC(=O)C=C[C@@]5([C@H]4[C@H](C[C@@]3([C@@]2(O1)C(=O)CO)C)O)C +7.47 draft_25135_00115 27812 CC[C@]12C=CC3=C4CCC(=O)C=C4CC[C@H]3[C@@H]1CC[C@]2(C#C)O +7.49 draft_25135_00116 2471 CCCCNC1=C(C(=CC(=C1)C(=O)O)S(=O)(=O)N)OC2=CC=CC=C2 +7.51 draft_25135_00117 444008 C[C@@H]1CC2=C(CCC(=O)C2)[C@@H]3[C@@H]1[C@@H]4CC[C@]([C@]4(CC3)C)(C#C)O +7.56 draft_25135_00118 4911 CCCN(CCC)S(=O)(=O)C1=CC=C(C=C1)C(=O)O +7.59 draft_25135_00119 122335 CC1=CC(=CC(=C1)NC(=O)CC2=CC=C(C=C2)OC(C)(C)C(=O)O)C +7.63 draft_25135_00120 13789 C[C@]12CCC(=O)C=C1C=C[C@@H]3[C@@H]2CC[C@]4([C@H]3CC[C@@]45CCC(=O)O5)C +7.76 draft_25135_00121 2733526 CC/C(=C(\C1=CC=CC=C1)/C2=CC=C(C=C2)OCCN(C)C)/C3=CC=CC=C3 +7.79 draft_25135_00122 6857686 CC[C@@]1(CC[C@@H]2[C@@]1(C=CC3=C4CCC(=O)C=C4CC[C@@H]23)CC)O +7.8 draft_25135_00123 28615 CC(CC1=CC=CC=C1)NC(C#N)C2=CC=CC=C2 +8.13 draft_25135_00124 28417 C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@]2(C#C)O)CCC4=CC5=C(C[C@]34C)C=NO5 diff --git a/raw_data/0397/0397_gradient.tsv b/raw_data/0397/0397_gradient.tsv new file mode 100644 index 000000000..68a534a12 --- /dev/null +++ b/raw_data/0397/0397_gradient.tsv @@ -0,0 +1,4 @@ +t [min] flow rate [ml/min] A [%] B [%] +0 0.46 95 5 +30 0.46 5 95 +40 0.46 5 95 diff --git a/raw_data/0397/0397_info.tsv b/raw_data/0397/0397_info.tsv new file mode 100644 index 000000000..aef9951c3 --- /dev/null +++ b/raw_data/0397/0397_info.tsv @@ -0,0 +1,2 @@ +id url source comment authors name missing information mail +0397 10.1016/j.phytochem.2014.10.005 Submitted by Fangyuan Sun Philippe J. Eugster, Julien Boccard, Benjamin Debrus, Lise Bréant, Jean-Luc Wolfender, Sophie Martel, Pierre-Alain Carrupt ROASMI_68 diff --git a/raw_data/0397/0397_metadata.tsv b/raw_data/0397/0397_metadata.tsv new file mode 100644 index 000000000..1ddb9e261 --- /dev/null +++ b/raw_data/0397/0397_metadata.tsv @@ -0,0 +1,2 @@ +id column.name column.usp.code column.length column.id column.particle.size column.temperature column.flowrate eluent.A.h2o eluent.A.meoh eluent.A.acn eluent.A.iproh eluent.A.acetone eluent.A.hex eluent.A.chcl3 eluent.A.ch2cl2 eluent.A.hept eluent.A.formic eluent.A.formic.unit eluent.A.acetic eluent.A.acetic.unit eluent.A.trifluoroacetic eluent.A.trifluoroacetic.unit eluent.A.phosphor eluent.A.phosphor.unit eluent.A.nh4ac eluent.A.nh4ac.unit eluent.A.nh4form eluent.A.nh4form.unit eluent.A.nh4carb eluent.A.nh4carb.unit eluent.A.nh4bicarb eluent.A.nh4bicarb.unit eluent.A.nh4f eluent.A.nh4f.unit eluent.A.nh4oh eluent.A.nh4oh.unit eluent.A.trieth eluent.A.trieth.unit eluent.A.triprop eluent.A.triprop.unit eluent.A.tribut eluent.A.tribut.unit eluent.A.nndimethylhex eluent.A.nndimethylhex.unit eluent.A.medronic eluent.A.medronic.unit eluent.A.pH eluent.B.h2o eluent.B.meoh eluent.B.acn eluent.B.iproh eluent.B.acetone eluent.B.hex eluent.B.chcl3 eluent.B.ch2cl2 eluent.B.hept eluent.B.formic eluent.B.formic.unit eluent.B.acetic eluent.B.acetic.unit eluent.B.trifluoroacetic eluent.B.trifluoroacetic.unit eluent.B.phosphor eluent.B.phosphor.unit eluent.B.nh4ac eluent.B.nh4ac.unit eluent.B.nh4form eluent.B.nh4form.unit eluent.B.nh4carb eluent.B.nh4carb.unit eluent.B.nh4bicarb eluent.B.nh4bicarb.unit eluent.B.nh4f eluent.B.nh4f.unit eluent.B.nh4oh eluent.B.nh4oh.unit eluent.B.trieth eluent.B.trieth.unit eluent.B.triprop eluent.B.triprop.unit eluent.B.tribut eluent.B.tribut.unit eluent.B.nndimethylhex eluent.B.nndimethylhex.unit eluent.B.medronic eluent.B.medronic.unit eluent.B.pH eluent.C.h2o eluent.C.meoh eluent.C.acn eluent.C.iproh eluent.C.acetone eluent.C.hex eluent.C.chcl3 eluent.C.ch2cl2 eluent.C.hept eluent.C.formic eluent.C.formic.unit eluent.C.acetic eluent.C.acetic.unit eluent.C.trifluoroacetic eluent.C.trifluoroacetic.unit eluent.C.phosphor eluent.C.phosphor.unit eluent.C.nh4ac eluent.C.nh4ac.unit eluent.C.nh4form eluent.C.nh4form.unit eluent.C.nh4carb eluent.C.nh4carb.unit eluent.C.nh4bicarb eluent.C.nh4bicarb.unit eluent.C.nh4f eluent.C.nh4f.unit eluent.C.nh4oh eluent.C.nh4oh.unit eluent.C.trieth eluent.C.trieth.unit eluent.C.triprop eluent.C.triprop.unit eluent.C.tribut eluent.C.tribut.unit eluent.C.nndimethylhex eluent.C.nndimethylhex.unit eluent.C.medronic eluent.C.medronic.unit eluent.C.pH eluent.D.h2o eluent.D.meoh eluent.D.acn eluent.D.iproh eluent.D.acetone eluent.D.hex eluent.D.chcl3 eluent.D.ch2cl2 eluent.D.hept eluent.D.formic eluent.D.formic.unit eluent.D.acetic eluent.D.acetic.unit eluent.D.trifluoroacetic eluent.D.trifluoroacetic.unit eluent.D.phosphor eluent.D.phosphor.unit eluent.D.nh4ac eluent.D.nh4ac.unit eluent.D.nh4form eluent.D.nh4form.unit eluent.D.nh4carb eluent.D.nh4carb.unit eluent.D.nh4bicarb eluent.D.nh4bicarb.unit eluent.D.nh4f eluent.D.nh4f.unit eluent.D.nh4oh eluent.D.nh4oh.unit eluent.D.trieth eluent.D.trieth.unit eluent.D.triprop eluent.D.triprop.unit eluent.D.tribut eluent.D.tribut.unit eluent.D.nndimethylhex eluent.D.nndimethylhex.unit eluent.D.medronic eluent.D.medronic.unit eluent.D.pH gradient.start.A gradient.start.B gradient.start.C gradient.start.D gradient.end.A gradient.end.B gradient.end.C gradient.end.D eluent.A.h2o.unit eluent.A.acn.unit eluent.B.h2o.unit eluent.B.acn.unit +0397 Waters ACQUITY UPLC BEH C18 L1 150.0 2.1 1.7 40.0 0.46 100 0 0 0 0 0 0 0 0 0.1 % 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 100 0 0 0 0 0 0 0.1 % 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 95.0 5.0 0 0 5.0 95.0 0 0 % % % % diff --git a/raw_data/0397/0397_metadata.yaml b/raw_data/0397/0397_metadata.yaml new file mode 100644 index 000000000..13dc1701d --- /dev/null +++ b/raw_data/0397/0397_metadata.yaml @@ -0,0 +1,30 @@ +column: + name: Waters ACQUITY UPLC BEH C18 + id: 2.1 + temperature: 40 + flowrate: 0.46 + usp.code: L1 + length: 150 + particle.size: '1.7' +eluent: + A: + h2o: + value: 100 + unit: '%' + formic: + value: 0.1 + unit: '%' + acn: + value: 0 + unit: '%' + B: + h2o: + value: 0 + unit: '%' + formic: + value: 0.1 + unit: '%' + acn: + value: 100 + unit: '%' +id: '0397' diff --git a/raw_data/0397/0397_rtdata.tsv b/raw_data/0397/0397_rtdata.tsv new file mode 100644 index 000000000..2a69e1dff --- /dev/null +++ b/raw_data/0397/0397_rtdata.tsv @@ -0,0 +1,256 @@ +id name formula rt pubchem.cid pubchem.smiles.isomeric pubchem.smiles.canonical pubchem.inchi pubchem.inchikey id.chebi id.hmdb id.lipidmaps id.kegg comment +0397_00001 2.13 72 C1=CC(=C(C=C1C(=O)O)O)O +0397_00002 2.61 5281417 C1=CC(=O)OC2=CC(=C(C=C21)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O +0397_00003 2.7 72277 C1[C@H]([C@H](OC2=CC(=CC(=C21)O)O)C3=CC(=C(C(=C3)O)O)O)O +0397_00004 2.95 44584241 C1=C(C=C(C(=C1O)O)O)C(=O)OC[C@H]2[C@@H]([C@](C(O2)O)(COC(=O)C3=CC(=C(C(=C3)O)O)O)O)O +0397_00005 2.96 135 C1=CC(=CC=C1C(=O)O)O +0397_00006 3.08 1794427 C1[C@H]([C@H]([C@@H](C[C@@]1(C(=O)O)O)OC(=O)/C=C/C2=CC(=C(C=C2)O)O)O)O +0397_00007 3.1 9064 C1[C@@H]([C@H](OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)O +0397_00008 3.11 73160 C1[C@H]([C@@H](OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)O +0397_00009 3.48 1017 C1=CC=C(C(=C1)C(=O)O)C(=O)O +0397_00010 3.54 689043 C1=CC(=C(C=C1/C=C/C(=O)O)O)O +0397_00011 3.54 442435 C=C[C@H]1[C@@H](OC=C2[C@]1(CCOC2=O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O +0397_00012 3.57 122738 C1[C@H]([C@H](OC2=C1C(=CC(=C2[C@@H]3[C@H]([C@H](OC4=CC(=CC(=C34)O)O)C5=CC(=C(C=C5)O)O)O)O)O)C6=CC(=C(C=C6)O)O)O +0397_00013 3.58 8468 COC1=C(C=CC(=C1)C(=O)O)O +0397_00014 3.67 5273568 COC1=C(C(=C2C(=C1)C=CC(=O)O2)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O +0397_00015 3.86 7420 C1=CC(=CC(=C1)O)C(=O)O +0397_00016 3.87 10742 COC1=CC(=CC(=C1O)OC)C(=O)O +0397_00017 3.95 12122 C1=CC(=CC(=C1)O)CC(=O)O +0397_00018 3.96 72276 C1[C@H]([C@H](OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)O +0397_00019 3.97 57376202 CC(C)(C)OC(=O)N1CCC([C@H]1N)C(=O)OCC2=CC=CC=C2 +0397_00020 3.98 1738 COC1=C(C=CC(=C1)CC(=O)O)O +0397_00021 4.07 5944 C[C@@]12[C@H]3CC[C@@H]([C@@]1(C(=O)OC2=O)C)O3 +0397_00022 4.08 88708 C=C[C@H]1[C@@H](OC=C2C1=CCOC2=O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O +0397_00023 4.08 87691 C[C@H]1[C@H](C[C@H]2[C@@H]1[C@@H](OC=C2C(=O)OC)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O +0397_00024 4.11 115121 C[C@@H]1C[C@H]([C@]2([C@@]13C[C@H]([C@]([C@@]24COC4=O)(C)O)OC(=O)[C@@H]3O)O)O +0397_00025 4.2 73467 C[C@H]1CC(=O)[C@H]2[C@@H]1[C@@H](OC=C2C(=O)OC)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O +0397_00026 4.2 161036 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+0397_00254 32.78 73170 C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@@H](C5(C)C)O)C)C)[C@@H]2[C@H]1C)C)C +0397_00255 33.82 259846 CC(=C)[C@@H]1CC[C@]2([C@H]1[C@H]3CC[C@@H]4[C@]5(CC[C@@H](C([C@@H]5CC[C@]4([C@@]3(CC2)C)C)(C)C)O)C)C diff --git a/raw_data/0398/0398_gradient.tsv b/raw_data/0398/0398_gradient.tsv new file mode 100644 index 000000000..fe1a2a1cf --- /dev/null +++ b/raw_data/0398/0398_gradient.tsv @@ -0,0 +1,5 @@ +t [min] flow rate [ml/min] A [%] B [%] +0 0.04 100 0 +17 0.04 41.3 58.7 +17.2 0.04 0 100 +20.2 0.04 0 100 diff --git a/raw_data/0398/0398_info.tsv b/raw_data/0398/0398_info.tsv new file mode 100644 index 000000000..c5eee1da6 --- /dev/null +++ b/raw_data/0398/0398_info.tsv @@ -0,0 +1,2 @@ +id url source comment authors name missing information mail +0398 10.1016/j.chroma.2011.01.060 Submitted by Fangyuan Sun David R. Baker a, Barbara Kasprzyk-Hordern ROASMI_19 diff --git a/raw_data/0398/0398_metadata.tsv b/raw_data/0398/0398_metadata.tsv new file mode 100644 index 000000000..e0bd717a5 --- /dev/null +++ b/raw_data/0398/0398_metadata.tsv @@ -0,0 +1,2 @@ +id column.name column.usp.code column.length column.id column.particle.size column.temperature column.flowrate eluent.A.h2o eluent.A.meoh eluent.A.acn eluent.A.iproh eluent.A.acetone eluent.A.hex eluent.A.chcl3 eluent.A.ch2cl2 eluent.A.hept eluent.A.formic eluent.A.formic.unit eluent.A.acetic eluent.A.acetic.unit eluent.A.trifluoroacetic eluent.A.trifluoroacetic.unit eluent.A.phosphor eluent.A.phosphor.unit eluent.A.nh4ac eluent.A.nh4ac.unit eluent.A.nh4form eluent.A.nh4form.unit eluent.A.nh4carb eluent.A.nh4carb.unit eluent.A.nh4bicarb eluent.A.nh4bicarb.unit eluent.A.nh4f eluent.A.nh4f.unit eluent.A.nh4oh eluent.A.nh4oh.unit eluent.A.trieth eluent.A.trieth.unit eluent.A.triprop eluent.A.triprop.unit eluent.A.tribut eluent.A.tribut.unit eluent.A.nndimethylhex eluent.A.nndimethylhex.unit eluent.A.medronic eluent.A.medronic.unit eluent.A.pH eluent.B.h2o eluent.B.meoh eluent.B.acn eluent.B.iproh eluent.B.acetone eluent.B.hex eluent.B.chcl3 eluent.B.ch2cl2 eluent.B.hept eluent.B.formic eluent.B.formic.unit eluent.B.acetic eluent.B.acetic.unit eluent.B.trifluoroacetic eluent.B.trifluoroacetic.unit eluent.B.phosphor eluent.B.phosphor.unit eluent.B.nh4ac eluent.B.nh4ac.unit eluent.B.nh4form eluent.B.nh4form.unit eluent.B.nh4carb eluent.B.nh4carb.unit eluent.B.nh4bicarb eluent.B.nh4bicarb.unit eluent.B.nh4f eluent.B.nh4f.unit eluent.B.nh4oh eluent.B.nh4oh.unit eluent.B.trieth eluent.B.trieth.unit eluent.B.triprop eluent.B.triprop.unit eluent.B.tribut eluent.B.tribut.unit eluent.B.nndimethylhex eluent.B.nndimethylhex.unit eluent.B.medronic eluent.B.medronic.unit eluent.B.pH eluent.C.h2o eluent.C.meoh eluent.C.acn eluent.C.iproh eluent.C.acetone eluent.C.hex eluent.C.chcl3 eluent.C.ch2cl2 eluent.C.hept eluent.C.formic eluent.C.formic.unit eluent.C.acetic eluent.C.acetic.unit eluent.C.trifluoroacetic eluent.C.trifluoroacetic.unit eluent.C.phosphor eluent.C.phosphor.unit eluent.C.nh4ac eluent.C.nh4ac.unit eluent.C.nh4form eluent.C.nh4form.unit eluent.C.nh4carb eluent.C.nh4carb.unit eluent.C.nh4bicarb eluent.C.nh4bicarb.unit eluent.C.nh4f eluent.C.nh4f.unit eluent.C.nh4oh eluent.C.nh4oh.unit eluent.C.trieth eluent.C.trieth.unit eluent.C.triprop eluent.C.triprop.unit eluent.C.tribut eluent.C.tribut.unit eluent.C.nndimethylhex eluent.C.nndimethylhex.unit eluent.C.medronic eluent.C.medronic.unit eluent.C.pH eluent.D.h2o eluent.D.meoh eluent.D.acn eluent.D.iproh eluent.D.acetone eluent.D.hex eluent.D.chcl3 eluent.D.ch2cl2 eluent.D.hept eluent.D.formic eluent.D.formic.unit eluent.D.acetic eluent.D.acetic.unit eluent.D.trifluoroacetic eluent.D.trifluoroacetic.unit eluent.D.phosphor eluent.D.phosphor.unit eluent.D.nh4ac eluent.D.nh4ac.unit eluent.D.nh4form eluent.D.nh4form.unit eluent.D.nh4carb eluent.D.nh4carb.unit eluent.D.nh4bicarb eluent.D.nh4bicarb.unit eluent.D.nh4f eluent.D.nh4f.unit eluent.D.nh4oh eluent.D.nh4oh.unit eluent.D.trieth eluent.D.trieth.unit eluent.D.triprop eluent.D.triprop.unit eluent.D.tribut eluent.D.tribut.unit eluent.D.nndimethylhex eluent.D.nndimethylhex.unit eluent.D.medronic eluent.D.medronic.unit eluent.D.pH gradient.start.A gradient.start.B gradient.start.C gradient.start.D gradient.end.A gradient.end.B gradient.end.C gradient.end.D eluent.A.h2o.unit eluent.A.meoh.unit eluent.B.h2o.unit eluent.B.meoh.unit +0398 Waters XBridge BEH C18 L1 150.0 1.0 1.7 30.0 0.04 79.7 20 0 0 0 0 0 0 0 0.0 0.3 % 0 0 0 0 0 0 0 0 0 0 0 0 0 0 99.7 0 0 0 0 0 0 0 0.0 0.3 % 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 100.0 0.0 0 0 0.0 100.0 0 0 % % % % diff --git a/raw_data/0398/0398_metadata.yaml b/raw_data/0398/0398_metadata.yaml new file mode 100644 index 000000000..ee43d83f8 --- /dev/null +++ b/raw_data/0398/0398_metadata.yaml @@ -0,0 +1,30 @@ +column: + name: Waters XBridge BEH C18 + id: 1 + temperature: 30 + flowrate: 0.04 + usp.code: L1 + length: 150 + particle.size: '1.7' +eluent: + A: + h2o: + value: 79.7 + unit: '%' + meoh: + value: 20 + unit: '%' + acetic: + value: 0.3 + unit: '%' + B: + h2o: + value: 0 + unit: '%' + meoh: + value: 99.7 + unit: '%' + acetic: + value: 0.3 + unit: '%' +id: '0398' diff --git a/raw_data/0398/0398_rtdata.tsv b/raw_data/0398/0398_rtdata.tsv new file mode 100644 index 000000000..19ecfee4e --- /dev/null +++ b/raw_data/0398/0398_rtdata.tsv @@ -0,0 +1,51 @@ +id name formula rt pubchem.cid pubchem.smiles.isomeric pubchem.smiles.canonical pubchem.inchi pubchem.inchikey id.chebi id.hmdb id.lipidmaps id.kegg comment +0398_00001 3.0 11564684 CN1[C@H]2CC[C@@H]1C(=CC2)C(=O)O +0398_00002 3.3 89594 CN1CCC[C@H]1C2=CN=CC=C2 +0398_00003 3.5 5288826 CN1CC[C@]23[C@@H]4[C@H]1CC5=C2C(=C(C=C5)O)O[C@H]3[C@H](C=C4)O +0398_00004 3.5 5462508 C1CN[C@@H]2CC3=C4[C@@]15[C@H]2C=C[C@@H]([C@@H]5OC4=C(C=C3)O)O +0398_00005 3.6 119478 CN1[C@H]2CC[C@@H]1C(=CC2)C(=O)OC +0398_00006 3.6 5284604 CN1CC[C@]23[C@@H]4C(=O)CC[C@]2([C@H]1CC5=C3C(=C(C=C5)O)O4)O +0398_00007 3.6 854019 CN1[C@@H](CCC1=O)C2=CN=CC=C2 +0398_00008 4.3 75994 C1CN(CCN1)CC2=CC=CC=C2 C1CN(CCN1)CC2=CC=CC=C2 +0398_00009 4.6 5284543 CN1CC[C@]23[C@@H]4[C@H]1CC5=C2C(=C(C=C5)OC)O[C@H]3[C@H](CC4)O +0398_00010 4.8 5284371 CN1CC[C@]23[C@@H]4[C@H]1CC5=C2C(=C(C=C5)OC)O[C@H]3[C@H](C=C4)O +0398_00011 5.1 9925873 COC1=C2C3=C(C[C@@H]4[C@H]5[C@]3(CCN4)[C@@H](O2)[C@H](C=C5)O)C=C1 +0398_00012 5.2 26934 C[C@H]([C@H](C1=CC=CC=C1)O)N +0398_00013 5.4 5284603 CN1CC[C@]23[C@@H]4C(=O)CC[C@]2([C@H]1CC5=C3C(=C(C=C5)OC)O4)O +0398_00014 5.6 1576 CC(C(=O)C1=CC=CC=C1)NC CC(C(=O)C1=CC=CC=C1)NC +0398_00015 5.9 7028 C[C@@H]([C@H](C1=CC=CC=C1)O)NC +0398_00016 5.9 9294 C[C@@H]([C@@H](C1=CC=CC=C1)O)NC +0398_00017 6.1 4687 CN1C=NC2=C1C(=O)N(C(=O)N2)C CN1C=NC2=C1C(=O)N(C(=O)N2)C +0398_00018 6.2 78641 C1C(=O)NC2=C(C=C(C=C2)N)C(=N1)C3=CC=CC=C3 C1C(=O)NC2=C(C=C(C=C2)N)C(=N1)C3=CC=CC=C3 +0398_00019 6.4 5462507 CC(=O)O[C@H]1C=C[C@H]2[C@H]3CC4=C5[C@]2([C@H]1OC5=C(C=C4)O)CCN3C +0398_00020 7.0 4076 COC1=CC(=CC(=C1OC)OC)CCN COC1=CC(=CC(=C1OC)OC)CCN +0398_00021 7.5 3007 CC(CC1=CC=CC=C1)N CC(CC1=CC=CC=C1)N +0398_00022 7.9 10836 C[C@@H](CC1=CC=CC=C1)NC +0398_00023 8.1 1614 CC(CC1=CC2=C(C=C1)OCO2)N CC(CC1=CC2=C(C=C1)OCO2)N +0398_00024 8.3 1615 CC(CC1=CC2=C(C=C1)OCO2)NC CC(CC1=CC2=C(C=C1)OCO2)NC +0398_00025 9.0 2519 CN1C=NC2=C1C(=O)N(C(=O)N2C)C CN1C=NC2=C1C(=O)N(C(=O)N2C)C +0398_00026 9.4 105039 CCNC(C)CC1=CC2=C(C=C1)OCO2 CCNC(C)CC1=CC2=C(C=C1)OCO2 +0398_00027 10.3 124844 CCC(CC1=CC2=C(C=C1)OCO2)NC CCC(CC1=CC2=C(C=C1)OCO2)NC +0398_00028 10.3 129870 CCC(CC1=CC2=C(C=C1)OCO2)N CCC(CC1=CC2=C(C=C1)OCO2)N +0398_00029 10.7 448223 CN1[C@H]2CC[C@@H]1[C@H]([C@H](C2)OC(=O)C3=CC=CC=C3)C(=O)O +0398_00030 11.0 259381 CCC(=O)N(C1CCNCC1)C2=CC=CC=C2 CCC(=O)N(C1CCNCC1)C2=CC=CC=C2 +0398_00031 11.4 33741 CN(C)C[C@H]1CCCC[C@@]1(C2=CC(=CC=C2)OC)O +0398_00032 11.4 5462328 CC(=O)O[C@H]1C=C[C@H]2[C@H]3CC4=C5[C@]2([C@H]1OC5=C(C=C4)OC(=O)C)CCN3C +0398_00033 11.8 446220 CN1[C@H]2CC[C@@H]1[C@H]([C@H](C2)OC(=O)C3=CC=CC=C3)C(=O)OC +0398_00034 12.5 12149038 CNC[C@H]1CCCC[C@@]1(C2=CC(=CC=C2)OC)O +0398_00035 12.8 644007 COC(=O)[C@@H]1[C@H]2CC[C@H](N2)C[C@@H]1OC(=O)C3=CC=CC=C3 +0398_00036 13.8 5761 CCN(CC)C(=O)[C@H]1CN([C@@H]2CC3=CNC4=CC=CC(=C34)C2=C1)C +0398_00037 13.9 644006 CCOC(=O)[C@@H]1[C@H]2CC[C@H](N2C)C[C@@H]1OC(=O)C3=CC=CC=C3 +0398_00038 14.7 6468 C1CCC(CC1)(C2=CC=CC=C2)N3CCCCC3 C1CCC(CC1)(C2=CC=CC=C2)N3CCCCC3 +0398_00039 15.2 114976 C[C@]([C@H]1C[C@@]23CC[C@@]1([C@H]4[C@@]25CCN[C@@H]3CC6=C5C(=C(C=C6)O)O4)OC)(C(C)(C)C)O +0398_00040 15.3 3345 CCC(=O)N(C1CCN(CC1)CCC2=CC=CC=C2)C3=CC=CC=C3 CCC(=O)N(C1CCN(CC1)CCC2=CC=CC=C2)C3=CC=CC=C3 +0398_00041 15.4 5656 CN(C)CC(C1=CC=C(C=C1)OC)C2(CCCCC2)O CN(C)CC(C1=CC=C(C=C1)OC)C2(CCCCC2)O +0398_00042 16.7 28292 CCOP(=O)(SC1=CC=CC=C1)SC2=CC=CC=C2 CCOP(=O)(SC1=CC=CC=C1)SC2=CC=CC=C2 +0398_00043 17.3 644073 C[C@]([C@H]1C[C@@]23CC[C@@]1([C@H]4[C@@]25CCN([C@@H]3CC6=C5C(=C(C=C6)O)O4)CC7CC7)OC)(C(C)(C)C)O +0398_00044 18.8 135398744 CCCC1=NN(C2=C1N=C(NC2=O)C3=C(C=CC(=C3)S(=O)(=O)N4CCN(CC4)C)OCC)C CCCC1=NN(C2=C1N=C(NC2=O)C3=C(C=CC(=C3)S(=O)(=O)N4CCN(CC4)C)OCC)C +0398_00045 19.2 5282426 CN(C)CC/C=C\1/C2=CC=CC=C2CSC3=CC=CC=C31 +0398_00046 19.6 10100 CCC(=O)O[C@](CC1=CC=CC=C1)(C2=CC=CC=C2)[C@H](C)CN(C)C +0398_00047 19.8 4506 C1C(=O)NC2=C(C=C(C=C2)[N+](=O)[O-])C(=N1)C3=CC=CC=C3 C1C(=O)NC2=C(C=C(C=C2)[N+](=O)[O-])C(=N1)C3=CC=CC=C3 +0398_00048 20.1 18804 CCC(=O)OC(CC1=CC=CC=C1)(C2=CC=CC=C2)C(C)CNC CCC(=O)OC(CC1=CC=CC=C1)(C2=CC=CC=C2)C(C)CNC +0398_00049 20.2 4095 CCC(=O)C(CC(C)N(C)C)(C1=CC=CC=C1)C2=CC=CC=C2 CCC(=O)C(CC(C)N(C)C)(C1=CC=CC=C1)C2=CC=CC=C2 +0398_00050 20.2 6292 CC1=CC=CC=C1N2C(=NC3=CC=CC=C3C2=O)C CC1=CC=CC=C1N2C(=NC3=CC=CC=C3C2=O)C diff --git a/raw_data/0398/0398_rtdata.tsv.old b/raw_data/0398/0398_rtdata.tsv.old new file mode 100644 index 000000000..9a5453c18 --- /dev/null +++ b/raw_data/0398/0398_rtdata.tsv.old @@ -0,0 +1,51 @@ +rt comment id pubchem.cid pubchem.smiles.isomeric +3 draft_43009_00001 11564684 CN1[C@H]2CC[C@@H]1C(=CC2)C(=O)O +3.3 draft_43009_00002 89594 CN1CCC[C@H]1C2=CN=CC=C2 +3.5 draft_43009_00003 5288826 CN1CC[C@]23[C@@H]4[C@H]1CC5=C2C(=C(C=C5)O)O[C@H]3[C@H](C=C4)O +3.5 draft_43009_00004 5462508 C1CN[C@@H]2CC3=C4[C@@]15[C@H]2C=C[C@@H]([C@@H]5OC4=C(C=C3)O)O +3.6 draft_43009_00005 119478 CN1[C@H]2CC[C@@H]1C(=CC2)C(=O)OC +3.6 draft_43009_00006 5284604 CN1CC[C@]23[C@@H]4C(=O)CC[C@]2([C@H]1CC5=C3C(=C(C=C5)O)O4)O +3.6 draft_43009_00007 854019 CN1[C@@H](CCC1=O)C2=CN=CC=C2 +4.3 draft_43009_00008 75994 C1CN(CCN1)CC2=CC=CC=C2 +4.6 draft_43009_00009 5284543 CN1CC[C@]23[C@@H]4[C@H]1CC5=C2C(=C(C=C5)OC)O[C@H]3[C@H](CC4)O +4.8 draft_43009_00010 5284371 CN1CC[C@]23[C@@H]4[C@H]1CC5=C2C(=C(C=C5)OC)O[C@H]3[C@H](C=C4)O +5.1 draft_43009_00011 9925873 COC1=C2C3=C(C[C@@H]4[C@H]5[C@]3(CCN4)[C@@H](O2)[C@H](C=C5)O)C=C1 +5.2 draft_43009_00012 26934 C[C@H]([C@H](C1=CC=CC=C1)O)N +5.4 draft_43009_00013 5284603 CN1CC[C@]23[C@@H]4C(=O)CC[C@]2([C@H]1CC5=C3C(=C(C=C5)OC)O4)O +5.6 draft_43009_00014 1576 CC(C(=O)C1=CC=CC=C1)NC +5.9 draft_43009_00015 7028 C[C@@H]([C@H](C1=CC=CC=C1)O)NC +5.9 draft_43009_00016 9294 C[C@@H]([C@@H](C1=CC=CC=C1)O)NC +6.1 draft_43009_00017 4687 CN1C=NC2=C1C(=O)N(C(=O)N2)C +6.2 draft_43009_00018 78641 C1C(=O)NC2=C(C=C(C=C2)N)C(=N1)C3=CC=CC=C3 +6.4 draft_43009_00019 5462507 CC(=O)O[C@H]1C=C[C@H]2[C@H]3CC4=C5[C@]2([C@H]1OC5=C(C=C4)O)CCN3C +7 draft_43009_00020 4076 COC1=CC(=CC(=C1OC)OC)CCN +7.5 draft_43009_00021 3007 CC(CC1=CC=CC=C1)N +7.9 draft_43009_00022 10836 C[C@@H](CC1=CC=CC=C1)NC +8.1 draft_43009_00023 1614 CC(CC1=CC2=C(C=C1)OCO2)N +8.3 draft_43009_00024 1615 CC(CC1=CC2=C(C=C1)OCO2)NC +9 draft_43009_00025 2519 CN1C=NC2=C1C(=O)N(C(=O)N2C)C +9.4 draft_43009_00026 105039 CCNC(C)CC1=CC2=C(C=C1)OCO2 +10.3 draft_43009_00027 124844 CCC(CC1=CC2=C(C=C1)OCO2)NC +10.3 draft_43009_00028 129870 CCC(CC1=CC2=C(C=C1)OCO2)N +10.7 draft_43009_00029 448223 CN1[C@H]2CC[C@@H]1[C@H]([C@H](C2)OC(=O)C3=CC=CC=C3)C(=O)O +11 draft_43009_00030 259381 CCC(=O)N(C1CCNCC1)C2=CC=CC=C2 +11.4 draft_43009_00031 33741 CN(C)C[C@H]1CCCC[C@@]1(C2=CC(=CC=C2)OC)O +11.4 draft_43009_00032 5462328 CC(=O)O[C@H]1C=C[C@H]2[C@H]3CC4=C5[C@]2([C@H]1OC5=C(C=C4)OC(=O)C)CCN3C +11.8 draft_43009_00033 446220 CN1[C@H]2CC[C@@H]1[C@H]([C@H](C2)OC(=O)C3=CC=CC=C3)C(=O)OC +12.5 draft_43009_00034 12149038 CNC[C@H]1CCCC[C@@]1(C2=CC(=CC=C2)OC)O +12.8 draft_43009_00035 644007 COC(=O)[C@@H]1[C@H]2CC[C@H](N2)C[C@@H]1OC(=O)C3=CC=CC=C3 +13.8 draft_43009_00036 5761 CCN(CC)C(=O)[C@H]1CN([C@@H]2CC3=CNC4=CC=CC(=C34)C2=C1)C +13.9 draft_43009_00037 644006 CCOC(=O)[C@@H]1[C@H]2CC[C@H](N2C)C[C@@H]1OC(=O)C3=CC=CC=C3 +14.7 draft_43009_00038 6468 C1CCC(CC1)(C2=CC=CC=C2)N3CCCCC3 +15.2 draft_43009_00039 114976 C[C@]([C@H]1C[C@@]23CC[C@@]1([C@H]4[C@@]25CCN[C@@H]3CC6=C5C(=C(C=C6)O)O4)OC)(C(C)(C)C)O +15.3 draft_43009_00040 3345 CCC(=O)N(C1CCN(CC1)CCC2=CC=CC=C2)C3=CC=CC=C3 +15.4 draft_43009_00041 5656 CN(C)CC(C1=CC=C(C=C1)OC)C2(CCCCC2)O +16.7 draft_43009_00042 28292 CCOP(=O)(SC1=CC=CC=C1)SC2=CC=CC=C2 +17.3 draft_43009_00043 644073 C[C@]([C@H]1C[C@@]23CC[C@@]1([C@H]4[C@@]25CCN([C@@H]3CC6=C5C(=C(C=C6)O)O4)CC7CC7)OC)(C(C)(C)C)O +18.8 draft_43009_00044 135398744 CCCC1=NN(C2=C1N=C(NC2=O)C3=C(C=CC(=C3)S(=O)(=O)N4CCN(CC4)C)OCC)C +19.2 draft_43009_00045 5282426 CN(C)CC/C=C\1/C2=CC=CC=C2CSC3=CC=CC=C31 +19.6 draft_43009_00046 10100 CCC(=O)O[C@](CC1=CC=CC=C1)(C2=CC=CC=C2)[C@H](C)CN(C)C +19.8 draft_43009_00047 4506 C1C(=O)NC2=C(C=C(C=C2)[N+](=O)[O-])C(=N1)C3=CC=CC=C3 +20.1 draft_43009_00048 18804 CCC(=O)OC(CC1=CC=CC=C1)(C2=CC=CC=C2)C(C)CNC +20.2 draft_43009_00049 4095 CCC(=O)C(CC(C)N(C)C)(C1=CC=CC=C1)C2=CC=CC=C2 +20.2 draft_43009_00050 6292 CC1=CC=CC=C1N2C(=NC3=CC=CC=C3C2=O)C diff --git a/raw_data/0399/0399_gradient.tsv b/raw_data/0399/0399_gradient.tsv new file mode 100644 index 000000000..4b3b6f19d --- /dev/null +++ b/raw_data/0399/0399_gradient.tsv @@ -0,0 +1,4 @@ +t [min] flow rate [ml/min] A [%] B [%] +0 0.3 90 10 +14 0.3 10 90 +16 0.3 10 90 diff --git a/raw_data/0399/0399_info.tsv b/raw_data/0399/0399_info.tsv new file mode 100644 index 000000000..ef5f8012c --- /dev/null +++ b/raw_data/0399/0399_info.tsv @@ -0,0 +1,2 @@ +id url source comment authors name missing information mail +0399 10.1016/j.chroma.2012.12.030 Submitted by Fangyuan Sun R. Diaz, M. Ibáñez, J.V. Sancho, F. Hernández ROASMI_52 diff --git a/raw_data/0399/0399_metadata.tsv b/raw_data/0399/0399_metadata.tsv new file mode 100644 index 000000000..a88c49d45 --- /dev/null +++ b/raw_data/0399/0399_metadata.tsv @@ -0,0 +1,2 @@ +id column.name column.usp.code column.length column.id column.particle.size column.temperature column.flowrate eluent.A.h2o eluent.A.meoh eluent.A.acn eluent.A.iproh eluent.A.acetone eluent.A.hex eluent.A.chcl3 eluent.A.ch2cl2 eluent.A.hept eluent.A.formic eluent.A.formic.unit eluent.A.acetic eluent.A.acetic.unit eluent.A.trifluoroacetic eluent.A.trifluoroacetic.unit eluent.A.phosphor eluent.A.phosphor.unit eluent.A.nh4ac eluent.A.nh4ac.unit eluent.A.nh4form eluent.A.nh4form.unit eluent.A.nh4carb eluent.A.nh4carb.unit eluent.A.nh4bicarb eluent.A.nh4bicarb.unit eluent.A.nh4f eluent.A.nh4f.unit eluent.A.nh4oh eluent.A.nh4oh.unit eluent.A.trieth eluent.A.trieth.unit eluent.A.triprop eluent.A.triprop.unit eluent.A.tribut eluent.A.tribut.unit eluent.A.nndimethylhex eluent.A.nndimethylhex.unit eluent.A.medronic eluent.A.medronic.unit eluent.A.pH eluent.B.h2o eluent.B.meoh eluent.B.acn eluent.B.iproh eluent.B.acetone eluent.B.hex eluent.B.chcl3 eluent.B.ch2cl2 eluent.B.hept eluent.B.formic eluent.B.formic.unit eluent.B.acetic eluent.B.acetic.unit eluent.B.trifluoroacetic eluent.B.trifluoroacetic.unit eluent.B.phosphor eluent.B.phosphor.unit eluent.B.nh4ac eluent.B.nh4ac.unit eluent.B.nh4form eluent.B.nh4form.unit eluent.B.nh4carb eluent.B.nh4carb.unit eluent.B.nh4bicarb eluent.B.nh4bicarb.unit eluent.B.nh4f eluent.B.nh4f.unit eluent.B.nh4oh eluent.B.nh4oh.unit eluent.B.trieth eluent.B.trieth.unit eluent.B.triprop eluent.B.triprop.unit eluent.B.tribut eluent.B.tribut.unit eluent.B.nndimethylhex eluent.B.nndimethylhex.unit eluent.B.medronic eluent.B.medronic.unit eluent.B.pH eluent.C.h2o eluent.C.meoh eluent.C.acn eluent.C.iproh eluent.C.acetone eluent.C.hex eluent.C.chcl3 eluent.C.ch2cl2 eluent.C.hept eluent.C.formic eluent.C.formic.unit eluent.C.acetic eluent.C.acetic.unit eluent.C.trifluoroacetic eluent.C.trifluoroacetic.unit eluent.C.phosphor eluent.C.phosphor.unit eluent.C.nh4ac eluent.C.nh4ac.unit eluent.C.nh4form eluent.C.nh4form.unit eluent.C.nh4carb eluent.C.nh4carb.unit eluent.C.nh4bicarb eluent.C.nh4bicarb.unit eluent.C.nh4f eluent.C.nh4f.unit eluent.C.nh4oh eluent.C.nh4oh.unit eluent.C.trieth eluent.C.trieth.unit eluent.C.triprop eluent.C.triprop.unit eluent.C.tribut eluent.C.tribut.unit eluent.C.nndimethylhex eluent.C.nndimethylhex.unit eluent.C.medronic eluent.C.medronic.unit eluent.C.pH eluent.D.h2o eluent.D.meoh eluent.D.acn eluent.D.iproh eluent.D.acetone eluent.D.hex eluent.D.chcl3 eluent.D.ch2cl2 eluent.D.hept eluent.D.formic eluent.D.formic.unit eluent.D.acetic eluent.D.acetic.unit eluent.D.trifluoroacetic eluent.D.trifluoroacetic.unit eluent.D.phosphor eluent.D.phosphor.unit eluent.D.nh4ac eluent.D.nh4ac.unit eluent.D.nh4form eluent.D.nh4form.unit eluent.D.nh4carb eluent.D.nh4carb.unit eluent.D.nh4bicarb eluent.D.nh4bicarb.unit eluent.D.nh4f eluent.D.nh4f.unit eluent.D.nh4oh eluent.D.nh4oh.unit eluent.D.trieth eluent.D.trieth.unit eluent.D.triprop eluent.D.triprop.unit eluent.D.tribut eluent.D.tribut.unit eluent.D.nndimethylhex eluent.D.nndimethylhex.unit eluent.D.medronic eluent.D.medronic.unit eluent.D.pH gradient.start.A gradient.start.B gradient.start.C gradient.start.D gradient.end.A gradient.end.B gradient.end.C gradient.end.D eluent.A.h2o.unit eluent.A.meoh.unit eluent.B.h2o.unit eluent.B.meoh.unit +0399 Waters ACQUITY UPLC BEH C18 L1 100.0 2.1 1.7 60.0 0.3 100 0 0 0 0 0 0 0 0 0.01 % 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 100 0 0 0 0 0 0 0 0.01 % 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 90.0 10.0 0 0 10.0 90.0 0 0 % % % % diff --git a/raw_data/0399/0399_metadata.yaml b/raw_data/0399/0399_metadata.yaml new file mode 100644 index 000000000..19043884d --- /dev/null +++ b/raw_data/0399/0399_metadata.yaml @@ -0,0 +1,30 @@ +column: + name: Waters ACQUITY UPLC BEH C18 + id: 2.1 + temperature: 60 + flowrate: 0.3 + usp.code: L1 + length: 100 + particle.size: '1.7' +eluent: + A: + h2o: + value: 100 + unit: '%' + formic: + value: 0.01 + unit: '%' + meoh: + value: 0 + unit: '%' + B: + h2o: + value: 0 + unit: '%' + formic: + value: 0.01 + unit: '%' + meoh: + value: 100 + unit: '%' +id: '0399' diff --git a/raw_data/0399/0399_rtdata.tsv b/raw_data/0399/0399_rtdata.tsv new file mode 100644 index 000000000..8b442b2ff --- /dev/null +++ b/raw_data/0399/0399_rtdata.tsv @@ -0,0 +1,102 @@ +id name formula rt pubchem.cid pubchem.smiles.isomeric pubchem.smiles.canonical pubchem.inchi pubchem.inchikey id.chebi id.hmdb id.lipidmaps id.kegg comment +0399_00001 2.05 1983 CC(=O)NC1=CC=C(C=C1)O CC(=O)NC1=CC=C(C=C1)O +0399_00002 2.09 5215 C1=CN=C(N=C1)NS(=O)(=O)C2=CC=C(C=C2)N C1=CN=C(N=C1)NS(=O)(=O)C2=CC=C(C=C2)N +0399_00003 2.26 1576 CC(C(=O)C1=CC=CC=C1)NC CC(C(=O)C1=CC=CC=C1)NC +0399_00004 2.64 5353635 C1COCCN1CC2CN(C(=O)O2)/N=C/C3=CC=C(O3)[N+](=O)[O-] +0399_00005 2.7 4831 CCN1C=C(C(=O)C2=CN=C(N=C21)N3CCNCC3)C(=O)O CCN1C=C(C(=O)C2=CN=C(N=C21)N3CCNCC3)C(=O)O +0399_00006 2.8 3007 CC(CC1=CC=CC=C1)N CC(CC1=CC=CC=C1)N +0399_00007 2.83 40024 CC1=C[C@@H]2[C@]([C@@H](C1=O)O)([C@]3(C[C@H]([C@H]([C@@]34CO4)O2)O)C)CO +0399_00008 2.83 135408659 CCNC1=NC(=NC(=O)N1)NCC CCNC1=NC(=NC(=O)N1)NCC +0399_00009 2.96 5353636 C1COC(=O)N1/N=C/C2=CC=C(O2)[N+](=O)[O-] +0399_00010 2.97 1614 CC(CC1=CC2=C(C=C1)OCO2)N CC(CC1=CC2=C(C=C1)OCO2)N +0399_00011 3.02 1615 CC(CC1=CC2=C(C=C1)OCO2)NC CC(CC1=CC2=C(C=C1)OCO2)NC +0399_00012 3.05 10836 C[C@@H](CC1=CC=CC=C1)NC +0399_00013 3.09 5360521 C/C(=N\OC(=O)NC)/SC +0399_00014 3.13 3000540 CCC[C@@H]1C[C@H](N(C1)C)C(=O)N[C@@H]([C@@H]2[C@@H]([C@@H]([C@H]([C@H](O2)SC)O)O)O)[C@@H](C)O +0399_00015 3.15 5578 COC1=CC(=CC(=C1OC)OC)CC2=CN=C(N=C2N)N COC1=CC(=CC(=C1OC)OC)CC2=CN=C(N=C2N)N +0399_00016 3.19 622973 CC1=NN=C(S1)N=S(=O)(C2=CC=C(C=C2)N)O CC1=NN=C(S1)N=S(=O)(C2=CC=C(C=C2)N)O +0399_00017 3.44 135398745 CC1=CC2=C(S1)NC3=CC=CC=C3N=C2N4CCN(CC4)C CC1=CC2=C(S1)NC3=CC=CC=C3N=C2N4CCN(CC4)C +0399_00018 3.48 105039 CCNC(C)CC1=CC2=C(C=C1)OCO2 CCNC(C)CC1=CC2=C(C=C1)OCO2 +0399_00019 3.48 2151 CC1=C(C(=O)N(N1C)C2=CC=CC=C2)N CC1=C(C(=O)N(N1C)C2=CC=CC=C2)N +0399_00020 3.59 5327 CC1=CC(=NC(=N1)NS(=O)(=O)C2=CC=C(C=C2)N)C CC1=CC(=NC(=N1)NS(=O)(=O)C2=CC=C(C=C2)N)C +0399_00021 3.89 25429 COC(=O)NC1=NC2=CC=CC=C2N1 COC(=O)NC1=NC2=CC=CC=C2N1 +0399_00022 3.91 5329 CC1=CC(=NO1)NS(=O)(=O)C2=CC=C(C=C2)N CC1=CC(=NO1)NS(=O)(=O)C2=CC=C(C=C2)N +0399_00023 3.93 135398733 CCNC1=NC(=O)NC(=N1)NC(C)C CCNC1=NC(=O)NC(=N1)NC(C)C +0399_00024 4.08 448223 CN1[C@H]2CC[C@@H]1[C@H]([C@H](C2)OC(=O)C3=CC=CC=C3)C(=O)O +0399_00025 4.3 5289268 C1C[C@@H]2[C@H]([C@H](C[C@H]1[NH2+]2)OC(=O)C3=CC=CC=C3)C(=O)[O-] +0399_00026 4.63 3082 CNC(=O)CSP(=S)(OC)OC CNC(=O)CSP(=S)(OC)OC +0399_00027 4.66 446220 CN1[C@H]2CC[C@@H]1[C@H]([C@H](C2)OC(=O)C3=CC=CC=C3)C(=O)OC +0399_00028 4.8 5430 C1=CC=C2C(=C1)NC(=N2)C3=CSC=N3 C1=CC=C2C(=C1)NC(=N2)C3=CSC=N3 +0399_00029 4.8 338 C1=CC=C(C(=C1)C(=O)O)O C1=CC=C(C(=C1)C(=O)O)O +0399_00030 5.14 644007 COC(=O)[C@@H]1[C@H]2CC[C@H](N2)C[C@@H]1OC(=O)C3=CC=CC=C3 +0399_00031 5.25 135495928 CCNC1=NC(=O)NC(=N1)NC(C)(C)C CCNC1=NC(=O)NC(=N1)NC(C)(C)C +0399_00032 5.67 4628 CCN1C=C(C(=O)C2=CC3=C(C=C21)OCO3)C(=O)O CCN1C=C(C(=O)C2=CC3=C(C=C21)OCO3)C(=O)O +0399_00033 5.78 644006 CCOC(=O)[C@@H]1[C@H]2CC[C@H](N2C)C[C@@H]1OC(=O)C3=CC=CC=C3 +0399_00034 5.92 153829292 COC(=O)C1=CC=C(C=C1)O CC(=O)O[Si](CCCC(COC(=O)C1=CC=C(C=C1)O)O)(C2=CC=CC=C2)OC(=O)C +0399_00035 5.93 2724362 COC1=C2C3=C(C(=O)OCC3)C(=O)OC2=C4[C@@H]5CCO[C@@H]5OC4=C1 +0399_00036 6.04 15558498 COC1=C2C3=C(C(=O)CC3)C(=O)OC2=C4C(=C1)O[C@@H]5[C@]4(C=CO5)O +0399_00037 6.2 447043 CC[C@@H]1[C@@]([C@@H]([C@H](N(C[C@@H](C[C@@]([C@@H]([C@H]([C@@H]([C@H](C(=O)O1)C)O[C@H]2C[C@@]([C@H]([C@@H](O2)C)O)(C)OC)C)O[C@H]3[C@@H]([C@H](C[C@H](O3)C)N(C)C)O)(C)O)C)C)C)O)(C)O +0399_00038 6.25 185719 CC(C)(C)NC1=NC(=NC(=N1)N)OC CC(C)(C)NC1=NC(=NC(=N1)N)OC +0399_00039 6.34 5656 CN(C)CC(C1=CC=C(C=C1)OC)C2(CCCCC2)O CN(C)CC(C1=CC=C(C=C1)OC)C2(CCCCC2)O +0399_00040 6.35 14421 COC1=C2C3=C(C(=O)OCC3)C(=O)OC2=C4C5C=COC5OC4=C1 COC1=C2C3=C(C(=O)OCC3)C(=O)OC2=C4C5C=COC5OC4=C1 +0399_00041 6.4 19988 COC1=C(C=C(C(=C1)O)C(=O)C2=CC=CC=C2)S(=O)(=O)O COC1=C(C=C(C(=C1)O)C(=O)C2=CC=CC=C2)S(=O)(=O)O +0399_00042 6.4 8571 C1=CC(=C(C=C1O)O)C(=O)C2=C(C=C(C=C2)O)O C1=CC(=C(C=C1O)O)C(=O)C2=C(C=C(C=C2)O)O +0399_00043 6.66 2328 CC(C)N1C(=O)C2=CC=CC=C2NS1(=O)=O CC(C)N1C(=O)C2=CC=CC=C2NS1(=O)=O +0399_00044 6.76 2724360 COC1=C2C3=C(C(=O)CC3)C(=O)OC2=C4[C@@H]5CCO[C@@H]5OC4=C1 +0399_00045 6.96 5756 C[C@]12CC[C@H]3[C@H]([C@@H]1C[C@H]([C@@H]2O)O)CCC4=C3C=CC(=C4)O +0399_00046 7.08 5904 CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)NC(=O)CC3=CC=CC=C3)C(=O)O)C +0399_00047 7.1 4421 CCN1C=C(C(=O)C2=C1N=C(C=C2)C)C(=O)O CCN1C=C(C(=O)C2=C1N=C(C=C2)C)C(=O)O +0399_00048 7.15 186907 COC1=C2C3=C(C(=O)CC3)C(=O)OC2=C4[C@@H]5C=CO[C@@H]5OC4=C1 +0399_00049 7.47 5388962 CCOC(=O)[C@H](CCC1=CC=CC=C1)N[C@@H](C)C(=O)N2CCC[C@H]2C(=O)O +0399_00050 7.48 2566 CC1(CC2=C(O1)C(=CC=C2)OC(=O)NC)C CC1(CC2=C(O1)C(=CC=C2)OC(=O)NC)C +0399_00051 7.54 8434 CCOC(=O)C1=CC=C(C=C1)O CCOC(=O)C1=CC=C(C=C1)O +0399_00052 7.55 4594 CC1=CN=C(C(=C1OC)C)CS(=O)C2=NC3=C(N2)C=C(C=C3)OC CC1=CN=C(C(=C1OC)C)CS(=O)C2=NC3=C(N2)C=C(C=C3)OC +0399_00053 7.79 31645 CC1=C(N=C(N=C1OC(=O)N(C)C)N(C)C)C CC1=C(N=C(N=C1OC(=O)N(C)C)N(C)C)C +0399_00054 7.81 6129 CNC(=O)OC1=CC=CC2=CC=CC=C21 CNC(=O)OC1=CC=CC2=CC=CC=C21 +0399_00055 8.1 2554 C1=CC=C2C(=C1)C=CC3=CC=CC=C3N2C(=O)N C1=CC=C2C(=C1)C=CC3=CC=CC=C3N2C(=O)N +0399_00056 8.19 6196 CC1=C(C(=NO1)C2=CC=CC=C2)C(=O)N[C@H]3[C@@H]4N(C3=O)[C@H](C(S4)(C)C)C(=O)O +0399_00057 8.5 12560 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CC[C@@H]1[C@@]([C@@H]([C@H](/C(=N/OCOCCOC)/[C@@H](C[C@@]([C@@H]([C@H]([C@@H]([C@H](C(=O)O1)C)O[C@H]2C[C@@]([C@H]([C@@H](O2)C)O)(C)OC)C)O[C@H]3[C@@H]([C@H](C[C@H](O3)C)N(C)C)O)(C)O)C)C)O)(C)O +9.99 draft_43009_00072 5870 C[C@]12CC[C@H]3[C@H]([C@@H]1CCC2=O)CCC4=C3C=CC(=C4)O +10.01 draft_43009_00073 5284461 CC1=C[C@@H]2[C@](C[C@@H]1OC(=O)CC(C)C)([C@]3([C@@H]([C@H]([C@H]([C@@]34CO4)O2)O)OC(=O)C)C)COC(=O)C +10.02 draft_43009_00074 3034285 CO/C=C(\C1=CC=CC=C1OC2=NC=NC(=C2)OC3=CC=CC=C3C#N)/C(=O)OC +10.08 draft_43009_00075 57495718 CC12CC[C@H]3[C@H]([C@@H]1CC[C@@]2(C#C)O)CCC4=C3C=CC(=C4)O +10.27 draft_43009_00076 7184 CCCCOC(=O)C1=CC=C(C=C1)O +10.29 draft_43009_00077 448537 CC/C(=C(/CC)\C1=CC=C(C=C1)O)/C2=CC=C(C=C2)O +10.3 draft_43009_00078 3749 CCCCC1=NC2(CCCC2)C(=O)N1CC3=CC=C(C=C3)C4=CC=CC=C4C5=NNN=N5 +10.34 draft_43009_00079 5281576 C[C@H]1CCCC(=O)CCC/C=C/C2=C(C(=CC(=C2)O)O)C(=O)O1 +10.4 draft_43009_00080 66416 C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O)CCC4=C3C=CC(=C4)OS(=O)(=O)O +10.42 draft_43009_00081 16653 CCSC(=O)N1CCCCCC1 +10.56 draft_43009_00082 60846 CCCCC(=O)N(CC1=CC=C(C=C1)C2=CC=CC=C2C3=NNN=N3)[C@@H](C(C)C)C(=O)O +10.62 draft_43009_00083 13450 CCNC1=NC(=NC(=N1)SC)NC(C)(C)C +10.62 draft_43009_00084 3001028 C[C@]12CC[C@H]3[C@H]([C@@H]1CCC2=O)CCC4=C3C=CC(=C4)OS(=O)(=O)O +10.65 draft_43009_00085 8381 CCOP(=S)(OCC)OC1=NN(C(=O)C=C1)C2=CC=CC=C2 +11.01 draft_43009_00086 4004 CCOC(=O)CC(C(=O)OCC)SP(=S)(OC)OC +11.01 draft_43009_00087 2733489 CCCC[C@@H](C)[C@H]([C@H](C[C@@H](C)CCCCCC[C@H](C[C@@H]([C@H](C)N)O)O)OC(=O)C[C@@H](CC(=O)O)C(=O)O)OC(=O)C[C@@H](CC(=O)O)C(=O)O +11.1 draft_43009_00088 4632 COC1=CC(=C(C=C1)C(=O)C2=CC=CC=C2)O +11.4 draft_43009_00089 86367 CC1=CC(=NC(=N1)NC2=CC=CC=C2)C3CC3 +11.46 draft_43009_00090 2268 COP(=S)(OC)SCN1C(=O)C2=CC=CC=C2N=N1 +11.5 draft_43009_00091 11683 CC1=C[C@@H]2[C@H](CC[C@]3([C@H]2CC[C@@]3(C(=O)C)OC(=O)C)C)[C@@]4(C1=CC(=O)CC4)C +11.68 draft_43009_00092 6279 C[C@H]1C[C@@H]2[C@H](CC[C@]3([C@H]2CC[C@@]3(C(=O)C)OC(=O)C)C)[C@@]4(C1=CC(=O)CC4)C +11.77 draft_43009_00093 250948 CC1=C[C@@H]2[C@H](CC[C@]3([C@H]2CC(=C)[C@@]3(C(=O)C)OC(=O)C)C)[C@@]4(C1=CC(=O)CC4)C +11.8 draft_43009_00094 3672 CC(C)CC1=CC=C(C=C1)C(C)C(=O)O +11.91 draft_43009_00095 3017 CCOP(=S)(OCC)OC1=NC(=NC(=C1)C)C(C)C +12.03 draft_43009_00096 34526 CCN(CC)C1=NC(=CC(=N1)OP(=S)(OC)OC)C +12.75 draft_43009_00097 3463 CC1=CC(=C(C=C1)C)OCCCC(C)(C)C(=O)O +13.08 draft_43009_00098 50367 CC(C)N1C(=NC(C)(C)C)SCN(C1=O)C2=CC=CC=C2 +13.37 draft_43009_00099 91753 CC(COC1=CC=C(C=C1)OC2=CC=CC=C2)OC3=CC=CC=N3 +13.91 draft_43009_00100 108207 CCCCCC1=CC(=C2[C@@H]3C=C(CC[C@H]3C(OC2=C1)(C)C)C(=O)O)O +14.2 draft_43009_00101 54454 CCC(C)(C)C(=O)O[C@H]1C[C@H](C=C2[C@H]1[C@H]([C@H](C=C2)C)CC[C@@H]3C[C@H](CC(=O)O3)O)C diff --git a/raw_data/0400/0400_gradient.tsv b/raw_data/0400/0400_gradient.tsv new file mode 100644 index 000000000..a6d11397d --- /dev/null +++ b/raw_data/0400/0400_gradient.tsv @@ -0,0 +1,5 @@ +t [min] flow rate [ml/min] A [%] B [%] +0 0.35 99.5 0.5 +4 0.35 30 70 +4.5 0.35 2 98 +5.4 0.35 2 98 diff --git a/raw_data/0400/0400_info.tsv b/raw_data/0400/0400_info.tsv new file mode 100644 index 000000000..4da5f1797 --- /dev/null +++ b/raw_data/0400/0400_info.tsv @@ -0,0 +1,2 @@ +id url source comment authors name missing information mail +0400 10.1038/s41586-021-03707-9 Submitted by Fangyuan Sun Shuo Han, Will Van Treuren, Curt R. Fischer, Bryan D. Merrill, Brian C. DeFelice, Juan M. Sanchez, Steven K. Higginbottom, Leah Guthrie, Lalla A. Fall, Dylan Dodd, Michael A. Fischbach & Justin L. Sonnenburg ROASMI_79 diff --git a/raw_data/0400/0400_metadata.tsv b/raw_data/0400/0400_metadata.tsv new file mode 100644 index 000000000..253060297 --- /dev/null +++ b/raw_data/0400/0400_metadata.tsv @@ -0,0 +1,2 @@ +id column.name column.usp.code column.length column.id column.particle.size column.temperature column.flowrate eluent.A.h2o eluent.A.meoh eluent.A.acn eluent.A.iproh eluent.A.acetone eluent.A.hex eluent.A.chcl3 eluent.A.ch2cl2 eluent.A.hept eluent.A.formic eluent.A.formic.unit eluent.A.acetic eluent.A.acetic.unit eluent.A.trifluoroacetic eluent.A.trifluoroacetic.unit eluent.A.phosphor eluent.A.phosphor.unit eluent.A.nh4ac eluent.A.nh4ac.unit eluent.A.nh4form eluent.A.nh4form.unit eluent.A.nh4carb eluent.A.nh4carb.unit eluent.A.nh4bicarb eluent.A.nh4bicarb.unit eluent.A.nh4f eluent.A.nh4f.unit eluent.A.nh4oh eluent.A.nh4oh.unit eluent.A.trieth eluent.A.trieth.unit eluent.A.triprop eluent.A.triprop.unit eluent.A.tribut eluent.A.tribut.unit eluent.A.nndimethylhex eluent.A.nndimethylhex.unit eluent.A.medronic eluent.A.medronic.unit eluent.A.pH eluent.B.h2o eluent.B.meoh eluent.B.acn eluent.B.iproh eluent.B.acetone eluent.B.hex eluent.B.chcl3 eluent.B.ch2cl2 eluent.B.hept eluent.B.formic eluent.B.formic.unit eluent.B.acetic eluent.B.acetic.unit eluent.B.trifluoroacetic eluent.B.trifluoroacetic.unit eluent.B.phosphor eluent.B.phosphor.unit eluent.B.nh4ac eluent.B.nh4ac.unit eluent.B.nh4form eluent.B.nh4form.unit eluent.B.nh4carb eluent.B.nh4carb.unit eluent.B.nh4bicarb eluent.B.nh4bicarb.unit eluent.B.nh4f eluent.B.nh4f.unit eluent.B.nh4oh eluent.B.nh4oh.unit eluent.B.trieth eluent.B.trieth.unit eluent.B.triprop eluent.B.triprop.unit eluent.B.tribut eluent.B.tribut.unit eluent.B.nndimethylhex eluent.B.nndimethylhex.unit eluent.B.medronic eluent.B.medronic.unit eluent.B.pH eluent.C.h2o eluent.C.meoh eluent.C.acn eluent.C.iproh eluent.C.acetone eluent.C.hex eluent.C.chcl3 eluent.C.ch2cl2 eluent.C.hept eluent.C.formic eluent.C.formic.unit eluent.C.acetic eluent.C.acetic.unit eluent.C.trifluoroacetic eluent.C.trifluoroacetic.unit eluent.C.phosphor eluent.C.phosphor.unit eluent.C.nh4ac eluent.C.nh4ac.unit eluent.C.nh4form eluent.C.nh4form.unit eluent.C.nh4carb eluent.C.nh4carb.unit eluent.C.nh4bicarb eluent.C.nh4bicarb.unit eluent.C.nh4f eluent.C.nh4f.unit eluent.C.nh4oh eluent.C.nh4oh.unit eluent.C.trieth eluent.C.trieth.unit eluent.C.triprop eluent.C.triprop.unit eluent.C.tribut eluent.C.tribut.unit eluent.C.nndimethylhex eluent.C.nndimethylhex.unit eluent.C.medronic eluent.C.medronic.unit eluent.C.pH eluent.D.h2o eluent.D.meoh eluent.D.acn eluent.D.iproh eluent.D.acetone eluent.D.hex eluent.D.chcl3 eluent.D.ch2cl2 eluent.D.hept eluent.D.formic eluent.D.formic.unit eluent.D.acetic eluent.D.acetic.unit eluent.D.trifluoroacetic eluent.D.trifluoroacetic.unit eluent.D.phosphor eluent.D.phosphor.unit eluent.D.nh4ac eluent.D.nh4ac.unit eluent.D.nh4form eluent.D.nh4form.unit eluent.D.nh4carb eluent.D.nh4carb.unit eluent.D.nh4bicarb eluent.D.nh4bicarb.unit eluent.D.nh4f eluent.D.nh4f.unit eluent.D.nh4oh eluent.D.nh4oh.unit eluent.D.trieth eluent.D.trieth.unit eluent.D.triprop eluent.D.triprop.unit eluent.D.tribut eluent.D.tribut.unit eluent.D.nndimethylhex eluent.D.nndimethylhex.unit eluent.D.medronic eluent.D.medronic.unit eluent.D.pH gradient.start.A gradient.start.B gradient.start.C gradient.start.D gradient.end.A gradient.end.B gradient.end.C gradient.end.D eluent.A.h2o.unit eluent.A.meoh.unit eluent.B.h2o.unit eluent.B.meoh.unit +0400 Waters ACQUITY UPLC HSS C18 L1 100.0 2.1 1.7 40.0 0.35 100 0 0 0 0 0 0 0 0 0.1 % 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 100 0 0 0 0 0 0 0 0.1 % 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 99.5 0.5 0 0 2.0 98.0 0 0 % % % % diff --git a/raw_data/0400/0400_metadata.yaml b/raw_data/0400/0400_metadata.yaml new file mode 100644 index 000000000..f1fe93563 --- /dev/null +++ b/raw_data/0400/0400_metadata.yaml @@ -0,0 +1,30 @@ +column: + name: Waters ACQUITY UPLC HSS C18 + id: 2.1 + temperature: 40 + flowrate: 0.35 + usp.code: L1 + length: 100 + particle.size: '1.7' +eluent: + A: + h2o: + value: 100 + unit: '%' + formic: + value: 0.1 + unit: '%' + meoh: + value: 0 + unit: '%' + B: + h2o: + value: 0 + unit: '%' + formic: + value: 0.1 + unit: '%' + meoh: + value: 100 + unit: '%' +id: '0400' diff --git a/raw_data/0400/0400_rtdata.tsv b/raw_data/0400/0400_rtdata.tsv new file mode 100644 index 000000000..79d6b9971 --- /dev/null +++ b/raw_data/0400/0400_rtdata.tsv @@ -0,0 +1,481 @@ +id name formula rt pubchem.cid pubchem.smiles.isomeric pubchem.smiles.canonical pubchem.inchi pubchem.inchikey id.chebi id.hmdb id.lipidmaps id.kegg comment +0400_00001 0.39175434 89594 CN1CCC[C@H]1C2=CN=CC=C2 +0400_00002 0.56130287 1103 C(CCNCCCN)CNCCCN C(CCNCCCN)CNCCCN +0400_00003 0.58307109 5942 C(CN)CNCCCN C(CN)CNCCCN +0400_00004 0.5848956 1102 C(CCNCCCN)CN C(CCNCCCN)CN +0400_00005 0.59349954 916 CC(=O)NCCCNCCCCNCCCN CC(=O)NCCCNCCCCNCCCN +0400_00006 0.62011882 428 C(CN)CN C(CN)CN +0400_00007 0.62026959 774 C1=C(NC=N1)CCN C1=C(NC=N1)CCN +0400_00008 0.62046147 1045 C(CCN)CN C(CCN)CN +0400_00009 0.62432259 273 C(CCN)CCN C(CCN)CCN +0400_00010 0.62758606 69520 CN1C=NC=C1CCN CN1C=NC=C1CCN +0400_00011 0.63316239 165271 C1=C(NC=N1)C[C@@H](CO)N +0400_00012 0.65603564 3032849 C(C[C@@H](C(=O)O)N)[C@H](CN)O +0400_00013 0.65774619 5962 C(CCN)C[C@@H](C(=O)O)N +0400_00014 0.6664916 6262 C(C[C@@H](C(=O)O)N)CN +0400_00015 0.66669279 97328 C([C@@H](C(=O)O)N)N +0400_00016 0.66849276 71082 C(C[C@H](C(=O)O)N)CN +0400_00017 0.68026106 6274 C1=C(NC=N1)C[C@@H](C(=O)O)N +0400_00018 0.68378279 439224 C1=C(NC=N1)C[C@@H](C(=O)O)NC(=O)CCN +0400_00019 0.68449472 440120 C[N+](C)(C)CCCC[C@@H](C(=O)[O-])N +0400_00020 0.68976066 64969 CN1C=NC=C1C[C@@H](C(=O)O)N +0400_00021 0.69173864 24154 C([C@@H]1[C@@H]([C@@H]([C@H](C(O1)O)N)O)O)O +0400_00022 0.69434739 439213 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draft_43009_00420 7761 CCOC(=O)CC(=O)OCC +4.3267018 draft_43009_00421 4946 CC(C)NCC(COC1=CC=CC2=CC=CC=C21)O +4.360249 draft_43009_00422 19844 COC1=C(C=CC(=C1)C(=O)OC)O +4.3731172 draft_43009_00423 3100 CN(C)CCOC(C1=CC=CC=C1)C2=CC=CC=C2 +4.383005 draft_43009_00424 637541 C1=CC(=CC(=C1)O)/C=C/C(=O)O +4.3935935 draft_43009_00425 69475 C1=CC=C(C=C1)C#CC(=O)O +4.4008918 draft_43009_00426 2337 CCOC(=O)C1=CC=C(C=C1)N +4.4154925 draft_43009_00427 4594 CC1=CN=C(C(=C1OC)C)CS(=O)C2=NC3=C(N2)C=C(C=C3)OC +4.4218849 draft_43009_00428 4054 CC12CC3CC(C1)(CC(C3)(C2)N)C +4.4291662 draft_43009_00429 150923 CC1C2=CC=CC=C2NC1=O +4.4333826 draft_43009_00430 65028 CCC(CC)O[C@@H]1C=C(C[C@@H]([C@H]1NC(=O)C)N)C(=O)OCC +4.4392747 draft_43009_00431 667468 CN(C)CC/C=C\1/C2=CC=CC=C2COC3=CC=CC=C31 +4.4636139 draft_43009_00432 62453 C=CC1=CC=C(C=C1)O +4.4664744 draft_43009_00433 493591 C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@H]([C@@H](CO)O)[C@@H]([C@H](CO)O)O)O)O)O)O +4.4684405 draft_43009_00434 135400189 CCCC1=NC(=C2N1N=C(NC2=O)C3=C(C=CC(=C3)S(=O)(=O)N4CCN(CC4)CC)OCC)C +4.4773573 draft_43009_00435 75787 COC1=CC(=C(C=C1)O)C(=O)O +4.4981694 draft_43009_00436 2724702 CC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C +4.5016948 draft_43009_00437 5326566 CC1=CC2=C(C=C1C)N=C3C(=N2)C(=O)NC(=O)N3 +4.5272895 draft_43009_00438 39186 CC(=O)O[C@@H]1[C@@H](SC2=CC=CC=C2N(C1=O)CCN(C)C)C3=CC=C(C=C3)OC +4.5438768 draft_43009_00439 2520 CC(C)C(CCCN(C)CCC1=CC(=C(C=C1)OC)OC)(C#N)C2=CC(=C(C=C2)OC)OC +4.5574725 draft_43009_00440 97750 CCOC(=O)C(C)C(=O)C(=O)OCC +4.5602264 draft_43009_00441 2266 C(CCCC(=O)O)CCCC(=O)O +4.5912973 draft_43009_00442 5355219 C1=CC=C2C(=C1)C(=CN2)/C=C\C(=O)O +4.5984881 draft_43009_00443 4474 CC1=C(C(C(=C(N1)C)C(=O)OCCN(C)CC2=CC=CC=C2)C3=CC(=CC=C3)[N+](=O)[O-])C(=O)OC +4.6034822 draft_43009_00444 863 C1CSSC1CCCCC(=O)N +4.6129439 draft_43009_00445 31249 CCOC(=O)CCC(=O)OCC +4.6146436 draft_43009_00446 5756 C[C@]12CC[C@H]3[C@H]([C@@H]1C[C@H]([C@@H]2O)O)CCC4=C3C=CC(=C4)O +4.6259391 draft_43009_00447 3744 C1=CC=C2C(=C1)C(=CN2)CCC(=O)O +4.6498443 draft_43009_00448 11953814 CCCCCCCC(=O)O[C@H](CC(=O)[O-])C[N+](C)(C)C +4.6582819 draft_43009_00449 107807 CCC[C@@H](C(=O)OCC)N[C@@H](C)C(=O)N1[C@H]2CCCC[C@H]2C[C@H]1C(=O)O +4.7018102 draft_43009_00450 798 C1=CC=C2C(=C1)C=CN2 +4.7188829 draft_43009_00451 54841 CC1=CC=CC=C1O[C@H](CCNC)C2=CC=CC=C2 +4.7707258 draft_43009_00452 3696 CN(C)CCCN1C2=CC=CC=C2CCC3=CC=CC=C31 +4.77473 draft_43009_00453 5572 C1CCC(CC1)C(CCN2CCCCC2)(C3=CC=CC=C3)O +4.8223925 draft_43009_00454 12560 CC[C@@H]1[C@@]([C@@H]([C@H](C(=O)[C@@H](C[C@@]([C@@H]([C@H]([C@@H]([C@H](C(=O)O1)C)O[C@H]2C[C@@]([C@H]([C@@H](O2)C)O)(C)OC)C)O[C@H]3[C@@H]([C@H](C[C@H](O3)C)N(C)C)O)(C)O)C)C)O)(C)O +4.8456034 draft_43009_00455 74706 COC(=O)CC1=CNC2=CC=CC=C21 +4.848747 draft_43009_00456 2160 CN(C)CCC=C1C2=CC=CC=C2CCC3=CC=CC=C31 +4.869607 draft_43009_00457 222786 C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@H]2C(=O)C[C@]4([C@H]3CC[C@@]4(C(=O)CO)O)C +4.8798841 draft_43009_00458 97536 CCCCCCSC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N +4.9186154 draft_43009_00459 444539 C1=CC=C(C=C1)/C=C/C(=O)O +4.9221186 draft_43009_00460 8617 C1=CC=C2C(=C1)C(=CN2)CCCC(=O)O +4.9609664 draft_43009_00461 5192 C(CCCCC(=O)O)CCCC(=O)O +5.0049953 draft_43009_00462 16757 C1=CC=C(C=C1)CCCCC(=O)O +5.0164603 draft_43009_00463 641298 COC1=CC=CC=C1/C=C/C=O +5.0236442 draft_43009_00464 657311 C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@H]2[C@H](C[C@]4([C@H]3CC[C@]4(C(=O)CO)O)C)O +5.0632967 draft_43009_00465 74300 C(CCCCC(=O)O)CCCCO +5.1092847 draft_43009_00466 5505 CCCCNC(=O)NS(=O)(=O)C1=CC=C(C=C1)C +5.1379064 draft_43009_00467 667484 CCOC(=O)C1=CN=CN1[C@H](C)C2=CC=CC=C2 +5.1832033 draft_43009_00468 94180 CCCCCCC(C(=O)O)O +5.1940878 draft_43009_00469 5452 CN1CCCCC1CCN2C3=CC=CC=C3SC4=C2C=C(C=C4)SC +5.2117638 draft_43009_00470 13067 CCOC(=O)CC1=CNC2=CC=CC=C21 +5.2158971 draft_43009_00471 84290 CCCCCCCC(=O)NCC(=O)O +5.2458166 draft_43009_00472 10245190 CCCCCCCCCC(=O)OC(CC(=O)[O-])C[N+](C)(C)C +5.2475873 draft_43009_00473 7175 CCCOC(=O)C1=CC=C(C=C1)O +5.2799077 draft_43009_00474 4485 CC1=C(C(C(=C(N1)C)C(=O)OC)C2=CC=CC=C2[N+](=O)[O-])C(=O)OC +5.2903502 draft_43009_00475 6738 CC1=C(C(=CC=C1)C(=O)O)O +5.3131685 draft_43009_00476 5753 C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@H]2[C@H](C[C@]4([C@H]3CC[C@@H]4C(=O)CO)C)O +5.3156671 draft_43009_00477 5744 CC(=O)OCC(=O)[C@]1(CC[C@@H]2[C@@]1(C[C@@H]([C@H]3[C@H]2CCC4=CC(=O)CC[C@]34C)O)C)O +5.3293303 draft_43009_00478 440707 C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CC[C@@]4(C(=O)CO)O)C +5.3521946 draft_43009_00479 11310 CC1=C(C2=CC=CC=C2C(=C1)OC(=O)C)OC(=O)C +5.3733139 draft_43009_00480 3825 CC(C1=CC(=CC=C1)C(=O)C2=CC=CC=C2)C(=O)O diff --git a/raw_data/0401/0401_gradient.tsv b/raw_data/0401/0401_gradient.tsv new file mode 100644 index 000000000..88e608a98 --- /dev/null +++ b/raw_data/0401/0401_gradient.tsv @@ -0,0 +1,5 @@ +t [min] flow rate [ml/min] A [%] B [%] +0 0.28 99.5 0.5 +4 0.28 30 70 +4.5 0.28 2 98 +5.4 0.28 2 98 diff --git a/raw_data/0401/0401_info.tsv b/raw_data/0401/0401_info.tsv new file mode 100644 index 000000000..305331d09 --- /dev/null +++ b/raw_data/0401/0401_info.tsv @@ -0,0 +1,2 @@ +id url source comment authors name missing information mail +0401 10.1038/s41586-021-03707-9 Submitted by Fangyuan Sun Shuo Han, Will Van Treuren, Curt R. Fischer, Bryan D. Merrill, Brian C. DeFelice, Juan M. Sanchez, Steven K. Higginbottom, Leah Guthrie, Lalla A. Fall, Dylan Dodd, Michael A. Fischbach & Justin L. Sonnenburg ROASMI_80 diff --git a/raw_data/0401/0401_metadata.tsv b/raw_data/0401/0401_metadata.tsv new file mode 100644 index 000000000..10cb053d8 --- /dev/null +++ b/raw_data/0401/0401_metadata.tsv @@ -0,0 +1,2 @@ +id column.name column.usp.code column.length column.id column.particle.size column.temperature column.flowrate eluent.A.h2o eluent.A.meoh eluent.A.acn eluent.A.iproh eluent.A.acetone eluent.A.hex eluent.A.chcl3 eluent.A.ch2cl2 eluent.A.hept eluent.A.formic eluent.A.formic.unit eluent.A.acetic eluent.A.acetic.unit eluent.A.trifluoroacetic eluent.A.trifluoroacetic.unit eluent.A.phosphor eluent.A.phosphor.unit eluent.A.nh4ac eluent.A.nh4ac.unit eluent.A.nh4form eluent.A.nh4form.unit eluent.A.nh4carb eluent.A.nh4carb.unit eluent.A.nh4bicarb eluent.A.nh4bicarb.unit eluent.A.nh4f eluent.A.nh4f.unit eluent.A.nh4oh eluent.A.nh4oh.unit eluent.A.trieth eluent.A.trieth.unit eluent.A.triprop eluent.A.triprop.unit eluent.A.tribut eluent.A.tribut.unit eluent.A.nndimethylhex eluent.A.nndimethylhex.unit eluent.A.medronic eluent.A.medronic.unit eluent.A.pH eluent.B.h2o eluent.B.meoh eluent.B.acn eluent.B.iproh eluent.B.acetone eluent.B.hex eluent.B.chcl3 eluent.B.ch2cl2 eluent.B.hept eluent.B.formic eluent.B.formic.unit eluent.B.acetic eluent.B.acetic.unit eluent.B.trifluoroacetic eluent.B.trifluoroacetic.unit eluent.B.phosphor eluent.B.phosphor.unit eluent.B.nh4ac eluent.B.nh4ac.unit eluent.B.nh4form eluent.B.nh4form.unit eluent.B.nh4carb eluent.B.nh4carb.unit eluent.B.nh4bicarb eluent.B.nh4bicarb.unit eluent.B.nh4f eluent.B.nh4f.unit eluent.B.nh4oh eluent.B.nh4oh.unit eluent.B.trieth eluent.B.trieth.unit eluent.B.triprop eluent.B.triprop.unit eluent.B.tribut eluent.B.tribut.unit eluent.B.nndimethylhex eluent.B.nndimethylhex.unit eluent.B.medronic eluent.B.medronic.unit eluent.B.pH eluent.C.h2o eluent.C.meoh eluent.C.acn eluent.C.iproh eluent.C.acetone eluent.C.hex eluent.C.chcl3 eluent.C.ch2cl2 eluent.C.hept eluent.C.formic eluent.C.formic.unit eluent.C.acetic eluent.C.acetic.unit eluent.C.trifluoroacetic eluent.C.trifluoroacetic.unit eluent.C.phosphor eluent.C.phosphor.unit eluent.C.nh4ac eluent.C.nh4ac.unit eluent.C.nh4form eluent.C.nh4form.unit eluent.C.nh4carb eluent.C.nh4carb.unit eluent.C.nh4bicarb eluent.C.nh4bicarb.unit eluent.C.nh4f eluent.C.nh4f.unit eluent.C.nh4oh eluent.C.nh4oh.unit eluent.C.trieth eluent.C.trieth.unit eluent.C.triprop eluent.C.triprop.unit eluent.C.tribut eluent.C.tribut.unit eluent.C.nndimethylhex eluent.C.nndimethylhex.unit eluent.C.medronic eluent.C.medronic.unit eluent.C.pH eluent.D.h2o eluent.D.meoh eluent.D.acn eluent.D.iproh eluent.D.acetone eluent.D.hex eluent.D.chcl3 eluent.D.ch2cl2 eluent.D.hept eluent.D.formic eluent.D.formic.unit eluent.D.acetic eluent.D.acetic.unit eluent.D.trifluoroacetic eluent.D.trifluoroacetic.unit eluent.D.phosphor eluent.D.phosphor.unit eluent.D.nh4ac eluent.D.nh4ac.unit eluent.D.nh4form eluent.D.nh4form.unit eluent.D.nh4carb eluent.D.nh4carb.unit eluent.D.nh4bicarb eluent.D.nh4bicarb.unit eluent.D.nh4f eluent.D.nh4f.unit eluent.D.nh4oh eluent.D.nh4oh.unit eluent.D.trieth eluent.D.trieth.unit eluent.D.triprop eluent.D.triprop.unit eluent.D.tribut eluent.D.tribut.unit eluent.D.nndimethylhex eluent.D.nndimethylhex.unit eluent.D.medronic eluent.D.medronic.unit eluent.D.pH gradient.start.A gradient.start.B gradient.start.C gradient.start.D gradient.end.A gradient.end.B gradient.end.C gradient.end.D eluent.A.h2o.unit eluent.A.meoh.unit eluent.B.h2o.unit eluent.B.meoh.unit +0401 Waters ACQUITY UPLC BEH C18 L1 100.0 2.1 1.7 40.0 0.35 100 0 0 0 0 0 0 0 0 0.1 % 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 100 0 0 0 0 0 0 0 0.1 % 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 99.5 0.5 0 0 2.0 98.0 0 0 % % % % diff --git a/raw_data/0401/0401_metadata.yaml b/raw_data/0401/0401_metadata.yaml new file mode 100644 index 000000000..d828825f8 --- /dev/null +++ b/raw_data/0401/0401_metadata.yaml @@ -0,0 +1,30 @@ +column: + name: Waters ACQUITY UPLC BEH C18 + id: 2.1 + temperature: 40 + flowrate: 0.35 + usp.code: L1 + length: 100 + particle.size: '1.7' +eluent: + A: + h2o: + value: 100 + unit: '%' + meoh: + value: 0 + unit: '%' + formic: + value: 0.1 + unit: '%' + B: + h2o: + value: 0 + unit: '%' + meoh: + value: 100 + unit: '%' + formic: + value: 0.1 + unit: '%' +id: '0401' diff --git a/raw_data/0401/0401_rtdata.tsv b/raw_data/0401/0401_rtdata.tsv new file mode 100644 index 000000000..498c93db6 --- /dev/null +++ b/raw_data/0401/0401_rtdata.tsv @@ -0,0 +1,534 @@ +id name formula rt pubchem.cid pubchem.smiles.isomeric pubchem.smiles.canonical pubchem.inchi pubchem.inchikey id.chebi id.hmdb id.lipidmaps id.kegg comment +0401_00001 0.581 1103 C(CCNCCCN)CNCCCN C(CCNCCCN)CNCCCN +0401_00002 0.586 5942 C(CN)CNCCCN C(CN)CNCCCN +0401_00003 0.588 1102 C(CCNCCCN)CN C(CCNCCCN)CN +0401_00004 0.596 916 CC(=O)NCCCNCCCCNCCCN CC(=O)NCCCNCCCCNCCCN +0401_00005 0.606 1045 C(CCN)CN C(CCN)CN +0401_00006 0.613 273 C(CCN)CCN C(CCN)CCN +0401_00007 0.613 428 C(CN)CN C(CN)CN +0401_00008 0.613 774 C1=C(NC=N1)CCN C1=C(NC=N1)CCN +0401_00009 0.62 165271 C1=C(NC=N1)C[C@@H](CO)N +0401_00010 0.621 69520 CN1C=NC=C1CCN CN1C=NC=C1CCN +0401_00011 0.628 199 C(CCN=C(N)N)CN +0401_00012 0.649 1029 C(CC(C(=O)O)N)C(CN)O +0401_00013 0.649 3032849 C(C[C@@H](C(=O)O)N)[C@H](CN)O +0401_00014 0.65 5962 C(CCN)C[C@@H](C(=O)O)N +0401_00015 0.653 6262 C(C[C@@H](C(=O)O)N)CN +0401_00016 0.653 71082 C(C[C@H](C(=O)O)N)CN +0401_00017 0.662 440120 C[N+](C)(C)CCCC[C@@H](C(=O)[O-])N +0401_00018 0.663 97328 C([C@@H](C(=O)O)N)N +0401_00019 0.668 6274 C1=C(NC=N1)C[C@@H](C(=O)O)N +0401_00020 0.673 439224 C1=C(NC=N1)C[C@@H](C(=O)O)NC(=O)CCN +0401_00021 0.676 64969 CN1C=NC=C1C[C@@H](C(=O)O)N +0401_00022 0.676 439213 C([C@@H]1[C@H]([C@@H]([C@H](C(O1)O)N)O)O)O +0401_00023 0.676 24154 C([C@@H]1[C@@H]([C@@H]([C@H](C(O1)O)N)O)O)O +0401_00024 0.676 440049 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C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)O)C diff --git a/raw_data/0402/0402_gradient.tsv b/raw_data/0402/0402_gradient.tsv new file mode 100644 index 000000000..88e608a98 --- /dev/null +++ b/raw_data/0402/0402_gradient.tsv @@ -0,0 +1,5 @@ +t [min] flow rate [ml/min] A [%] B [%] +0 0.28 99.5 0.5 +4 0.28 30 70 +4.5 0.28 2 98 +5.4 0.28 2 98 diff --git a/raw_data/0402/0402_info.tsv b/raw_data/0402/0402_info.tsv new file mode 100644 index 000000000..10de384f6 --- /dev/null +++ b/raw_data/0402/0402_info.tsv @@ -0,0 +1,2 @@ +id url source comment authors name missing information mail +0402 10.1038/s41586-021-03707-9 Submitted by Fangyuan Sun Shuo Han, Will Van Treuren, Curt R. Fischer, Bryan D. Merrill, Brian C. DeFelice, Juan M. Sanchez, Steven K. Higginbottom, Leah Guthrie, Lalla A. Fall, Dylan Dodd, Michael A. Fischbach & Justin L. Sonnenburg ROASMI_81 diff --git a/raw_data/0402/0402_metadata.tsv b/raw_data/0402/0402_metadata.tsv new file mode 100644 index 000000000..3ebe17f8b --- /dev/null +++ b/raw_data/0402/0402_metadata.tsv @@ -0,0 +1,2 @@ +id column.name column.usp.code column.length column.id column.particle.size column.temperature column.flowrate eluent.A.h2o eluent.A.meoh eluent.A.acn eluent.A.iproh eluent.A.acetone eluent.A.hex eluent.A.chcl3 eluent.A.ch2cl2 eluent.A.hept eluent.A.formic eluent.A.formic.unit eluent.A.acetic eluent.A.acetic.unit eluent.A.trifluoroacetic eluent.A.trifluoroacetic.unit eluent.A.phosphor eluent.A.phosphor.unit eluent.A.nh4ac eluent.A.nh4ac.unit eluent.A.nh4form eluent.A.nh4form.unit eluent.A.nh4carb eluent.A.nh4carb.unit eluent.A.nh4bicarb eluent.A.nh4bicarb.unit eluent.A.nh4f eluent.A.nh4f.unit eluent.A.nh4oh eluent.A.nh4oh.unit eluent.A.trieth eluent.A.trieth.unit eluent.A.triprop eluent.A.triprop.unit eluent.A.tribut eluent.A.tribut.unit eluent.A.nndimethylhex eluent.A.nndimethylhex.unit eluent.A.medronic eluent.A.medronic.unit eluent.A.pH eluent.B.h2o eluent.B.meoh eluent.B.acn eluent.B.iproh eluent.B.acetone eluent.B.hex eluent.B.chcl3 eluent.B.ch2cl2 eluent.B.hept eluent.B.formic eluent.B.formic.unit eluent.B.acetic eluent.B.acetic.unit eluent.B.trifluoroacetic eluent.B.trifluoroacetic.unit eluent.B.phosphor eluent.B.phosphor.unit eluent.B.nh4ac eluent.B.nh4ac.unit eluent.B.nh4form eluent.B.nh4form.unit eluent.B.nh4carb eluent.B.nh4carb.unit eluent.B.nh4bicarb eluent.B.nh4bicarb.unit eluent.B.nh4f eluent.B.nh4f.unit eluent.B.nh4oh eluent.B.nh4oh.unit eluent.B.trieth eluent.B.trieth.unit eluent.B.triprop eluent.B.triprop.unit eluent.B.tribut eluent.B.tribut.unit eluent.B.nndimethylhex eluent.B.nndimethylhex.unit eluent.B.medronic eluent.B.medronic.unit eluent.B.pH eluent.C.h2o eluent.C.meoh eluent.C.acn eluent.C.iproh eluent.C.acetone eluent.C.hex eluent.C.chcl3 eluent.C.ch2cl2 eluent.C.hept eluent.C.formic eluent.C.formic.unit eluent.C.acetic eluent.C.acetic.unit eluent.C.trifluoroacetic eluent.C.trifluoroacetic.unit eluent.C.phosphor eluent.C.phosphor.unit eluent.C.nh4ac eluent.C.nh4ac.unit eluent.C.nh4form eluent.C.nh4form.unit eluent.C.nh4carb eluent.C.nh4carb.unit eluent.C.nh4bicarb eluent.C.nh4bicarb.unit eluent.C.nh4f eluent.C.nh4f.unit eluent.C.nh4oh eluent.C.nh4oh.unit eluent.C.trieth eluent.C.trieth.unit eluent.C.triprop eluent.C.triprop.unit eluent.C.tribut eluent.C.tribut.unit eluent.C.nndimethylhex eluent.C.nndimethylhex.unit eluent.C.medronic eluent.C.medronic.unit eluent.C.pH eluent.D.h2o eluent.D.meoh eluent.D.acn eluent.D.iproh eluent.D.acetone eluent.D.hex eluent.D.chcl3 eluent.D.ch2cl2 eluent.D.hept eluent.D.formic eluent.D.formic.unit eluent.D.acetic eluent.D.acetic.unit eluent.D.trifluoroacetic eluent.D.trifluoroacetic.unit eluent.D.phosphor eluent.D.phosphor.unit eluent.D.nh4ac eluent.D.nh4ac.unit eluent.D.nh4form eluent.D.nh4form.unit eluent.D.nh4carb eluent.D.nh4carb.unit eluent.D.nh4bicarb eluent.D.nh4bicarb.unit eluent.D.nh4f eluent.D.nh4f.unit eluent.D.nh4oh eluent.D.nh4oh.unit eluent.D.trieth eluent.D.trieth.unit eluent.D.triprop eluent.D.triprop.unit eluent.D.tribut eluent.D.tribut.unit eluent.D.nndimethylhex eluent.D.nndimethylhex.unit eluent.D.medronic eluent.D.medronic.unit eluent.D.pH gradient.start.A gradient.start.B gradient.start.C gradient.start.D gradient.end.A gradient.end.B gradient.end.C gradient.end.D eluent.A.h2o.unit eluent.A.meoh.unit eluent.B.h2o.unit eluent.B.meoh.unit +0402 Waters ACQUITY UPLC BEH C18 L1 100.0 2.1 1.7 40.0 0.35 100 0 0 0 0 0 0 0 0 0.0 0 0 0 0 0 0 0 0 6.5 mM 0 0 0 0 0 0 100 0 0 0 0 0 0 0 0.0 0 0 0 0 0 0 0 0 6.5 mM 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 99.5 0.5 0 0 2.0 98.0 0 0 % % % % diff --git a/raw_data/0402/0402_metadata.yaml b/raw_data/0402/0402_metadata.yaml new file mode 100644 index 000000000..4e7750978 --- /dev/null +++ b/raw_data/0402/0402_metadata.yaml @@ -0,0 +1,30 @@ +column: + name: Waters ACQUITY UPLC BEH C18 + id: 2.1 + temperature: 40 + flowrate: 0.35 + usp.code: L1 + length: 100 + particle.size: '1.7' +eluent: + A: + h2o: + value: 100 + unit: '%' + meoh: + value: 0 + unit: '%' + nh4oh: + value: 6.5 + unit: mM + B: + h2o: + value: 0 + unit: '%' + meoh: + value: 100 + unit: '%' + nh4oh: + value: 6.5 + unit: mM +id: '0402' diff --git a/raw_data/0402/0402_rtdata.tsv b/raw_data/0402/0402_rtdata.tsv new file mode 100644 index 000000000..8b667fd79 --- /dev/null +++ b/raw_data/0402/0402_rtdata.tsv @@ -0,0 +1,537 @@ +id name formula rt pubchem.cid pubchem.smiles.isomeric pubchem.smiles.canonical pubchem.inchi pubchem.inchikey id.chebi id.hmdb id.lipidmaps id.kegg comment +0402_00001 0.58828602 890 C1(C(C(C(C(C1OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O C1(C(C(C(C(C1OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O +0402_00002 0.62080789 159296 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C1=CN(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)C(=O)O)O)O)O)O)O +0402_00013 0.64451146 6830 C1=NC2=C(N1[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O)NC(=NC2=O)N +0402_00014 0.64475805 724 C(C(C(=O)O)O)OP(=O)(O)O C(C(C(=O)O)O)OP(=O)(O)O +0402_00015 0.64483174 59 C(C(C(=O)O)OP(=O)(O)O)O C(C(C(=O)O)OP(=O)(O)O)O +0402_00016 0.64602319 6132 C1=CN(C(=O)N=C1N)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)O)O)O +0402_00017 0.64638887 14925 C(C(CC(=O)O)C(=O)O)C(=O)O +0402_00018 0.65724485 6031 C1=CN(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)O)O)O +0402_00019 0.65740303 546 C(C(=O)O)P(=O)(O)O C(C(=O)O)P(=O)(O)O +0402_00020 0.65844972 150855 C1[C@@H]([C@H](O[C@H]1N2C=CC(=NC2=O)N)COP(=O)(O)OP(=O)(O)O)O +0402_00021 0.66257407 3037582 [C@@H]([C@@H]([C@H](C(=O)O)O)O)([C@@H](C(=O)O)O)O +0402_00022 0.66311134 444972 C(=C/C(=O)O)\C(=O)O +0402_00023 0.66382489 867 C(C(=O)O)C(=O)O C(C(=O)O)C(=O)O +0402_00024 0.66390684 181976 C(C(CC(=O)O)O)C(=O)O C(C(CC(=O)O)O)C(=O)O +0402_00025 0.66609131 6831 C1=NC(=O)C2=C(N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)O)O)O +0402_00026 0.66645562 68841 C([C@@H](C(=O)O)N)OP(=O)(O)O +0402_00027 0.66651849 811 C=C(CC(=O)O)C(=O)O C=C(CC(=O)O)C(=O)O +0402_00028 0.66725499 69507 C([C@H]([C@H]([C@@H](C(=O)CO)O)O)O)OP(=O)(O)O +0402_00029 0.66756559 33037 [C@H]([C@@H]([C@@H](C(=O)O)O)O)([C@H](C(=O)O)O)O +0402_00030 0.66764257 439167 C([C@@H]1[C@H]([C@H](C(O1)O)O)O)OP(=O)(O)O +0402_00031 0.66808014 92824 C([C@H](C(=O)O)O)C(=O)O +0402_00032 0.66903346 8977 C1=NC2=C(N1[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)O)O)O)NC(=NC2=O)N +0402_00033 0.66915474 1081 CC(CC(=O)O)(C(=O)O)O CC(CC(=O)O)(C(=O)O)O +0402_00034 0.66969017 1110 C(CC(=O)O)C(=O)O C(CC(=O)O)C(=O)O +0402_00035 0.66979447 444305 [C@@H]([C@H](C(=O)O)O)(C(=O)O)O +0402_00036 0.67028986 65127 C([C@@H]1[C@H]([C@@H]([C@@H](C(O1)O)O)O)O)OP(=O)(O)O +0402_00037 0.67033011 123912 C([C@@H]1[C@@H]([C@@H]([C@H]([C@H](O1)OP(=O)(O)O)O)O)O)O +0402_00038 0.67064864 2526 C(C(CO)OP(=O)(O)O)O +0402_00039 0.67181534 743 C(CC(=O)O)CC(=O)O +0402_00040 0.67196464 98 C(C(=O)C(=O)O)S C(C(=O)C(=O)O)S +0402_00041 0.67256266 487 CC(C(=O)O)C(=O)O CC(C(=O)O)C(=O)O +0402_00042 0.67259482 439655 [C@H]([C@@H](C(=O)O)O)(C(=O)O)O +0402_00043 0.67274394 71 C(CC(=O)C(=O)O)CC(=O)O C(CC(=O)C(=O)O)CC(=O)O +0402_00044 0.67301589 185 CC(=O)NC(CCC(=O)O)C(=O)O CC(=O)NC(CCC(=O)O)C(=O)O +0402_00045 0.67339686 10349 CC(CC(=O)O)C(=O)O CC(CC(=O)O)C(=O)O +0402_00046 0.67427596 10132 C(=O)(C(=O)O)C(=O)O C(=O)(C(=O)O)C(=O)O +0402_00047 0.67437576 51 C(CC(=O)O)C(=O)C(=O)O C(CC(=O)O)C(=O)C(=O)O +0402_00048 0.67651626 66535 C1=CN(C(=O)N=C1N)[C@H]2[C@@H]([C@@H]([C@H](O2)CO)OP(=O)(O)O)O +0402_00049 0.67652019 73323 C1=NC2=C(N1[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O)NC(=O)NC2=O +0402_00050 0.67709477 1662 CC(CC(=O)O)(CC(=O)O)O CC(CC(=O)O)(CC(=O)O)O +0402_00051 0.67743927 193530 C(CC(C(=O)O)O)CC(=O)O 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C1=CN(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)O[C@@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)O)O)O +0402_00066 0.69698236 1066 C1=CC(=C(N=C1)C(=O)O)C(=O)O C1=CC(=C(N=C1)C(=O)O)C(=O)O +0402_00067 0.69726681 25701 C(C(C(=O)O)N)S(=O)(=O)O C(C(C(=O)O)N)S(=O)(=O)O +0402_00068 0.69786016 1551553 C/C(=C\C(=O)O)/CC(=O)O +0402_00069 0.69870144 1060 CC(=O)C(=O)O CC(=O)C(=O)O +0402_00070 0.70002382 1549098 C([C@@H](C(=O)O)N)S(=O)O +0402_00071 0.70148969 13945 C1[C@@H]([C@H](O[C@H]1N2C=CC(=NC2=O)N)COP(=O)(O)O)O +0402_00072 0.70288412 100714 C(C(=O)O)(C(=O)O)N +0402_00073 0.70453531 439918 C([C@@H](C(=O)O)N=C(N)N)C(=O)O +0402_00074 0.70512351 12292 CC(CCC(=O)O)CC(=O)O CC(CCC(=O)O)CC(=O)O +0402_00075 0.70615054 1015 C(COP(=O)(O)O)N C(COP(=O)(O)O)N +0402_00076 0.70666782 65110 C1=NC(=C(N1[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)O)O)O)N)C(=O)N +0402_00077 0.70674782 339 C(CP(=O)(O)O)N C(CP(=O)(O)O)N +0402_00078 0.70687674 33032 C(CC(=O)O)[C@@H](C(=O)O)N +0402_00079 0.70710052 92136 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0.28 99.5 0.5 +4 0.28 30 70 +4.5 0.28 2 98 +5.4 0.28 2 98 diff --git a/raw_data/0403/0403_info.tsv b/raw_data/0403/0403_info.tsv new file mode 100644 index 000000000..14c06dcbc --- /dev/null +++ b/raw_data/0403/0403_info.tsv @@ -0,0 +1,2 @@ +id url source comment authors name missing information mail +0403 10.1038/s41586-021-03707-9 Submitted by Fangyuan Sun Shuo Han, Will Van Treuren, Curt R. Fischer, Bryan D. Merrill, Brian C. DeFelice, Juan M. Sanchez, Steven K. Higginbottom, Leah Guthrie, Lalla A. Fall, Dylan Dodd, Michael A. Fischbach & Justin L. Sonnenburg ROASMI_82 diff --git a/raw_data/0403/0403_metadata.tsv b/raw_data/0403/0403_metadata.tsv new file mode 100644 index 000000000..7540121a4 --- /dev/null +++ b/raw_data/0403/0403_metadata.tsv @@ -0,0 +1,2 @@ +id column.name column.usp.code column.length column.id column.particle.size column.temperature column.flowrate eluent.A.h2o eluent.A.meoh eluent.A.acn eluent.A.iproh eluent.A.acetone eluent.A.hex eluent.A.chcl3 eluent.A.ch2cl2 eluent.A.hept eluent.A.formic eluent.A.formic.unit eluent.A.acetic eluent.A.acetic.unit eluent.A.trifluoroacetic eluent.A.trifluoroacetic.unit eluent.A.phosphor eluent.A.phosphor.unit eluent.A.nh4ac eluent.A.nh4ac.unit eluent.A.nh4form eluent.A.nh4form.unit eluent.A.nh4carb eluent.A.nh4carb.unit eluent.A.nh4bicarb eluent.A.nh4bicarb.unit eluent.A.nh4f eluent.A.nh4f.unit eluent.A.nh4oh eluent.A.nh4oh.unit eluent.A.trieth eluent.A.trieth.unit eluent.A.triprop eluent.A.triprop.unit eluent.A.tribut eluent.A.tribut.unit eluent.A.nndimethylhex eluent.A.nndimethylhex.unit eluent.A.medronic eluent.A.medronic.unit eluent.A.pH eluent.B.h2o eluent.B.meoh eluent.B.acn eluent.B.iproh eluent.B.acetone eluent.B.hex eluent.B.chcl3 eluent.B.ch2cl2 eluent.B.hept eluent.B.formic eluent.B.formic.unit eluent.B.acetic eluent.B.acetic.unit eluent.B.trifluoroacetic eluent.B.trifluoroacetic.unit eluent.B.phosphor eluent.B.phosphor.unit eluent.B.nh4ac eluent.B.nh4ac.unit eluent.B.nh4form eluent.B.nh4form.unit eluent.B.nh4carb eluent.B.nh4carb.unit eluent.B.nh4bicarb eluent.B.nh4bicarb.unit eluent.B.nh4f eluent.B.nh4f.unit eluent.B.nh4oh eluent.B.nh4oh.unit eluent.B.trieth eluent.B.trieth.unit eluent.B.triprop eluent.B.triprop.unit eluent.B.tribut eluent.B.tribut.unit eluent.B.nndimethylhex eluent.B.nndimethylhex.unit eluent.B.medronic eluent.B.medronic.unit eluent.B.pH eluent.C.h2o eluent.C.meoh eluent.C.acn eluent.C.iproh eluent.C.acetone eluent.C.hex eluent.C.chcl3 eluent.C.ch2cl2 eluent.C.hept eluent.C.formic eluent.C.formic.unit eluent.C.acetic eluent.C.acetic.unit eluent.C.trifluoroacetic eluent.C.trifluoroacetic.unit eluent.C.phosphor eluent.C.phosphor.unit eluent.C.nh4ac eluent.C.nh4ac.unit eluent.C.nh4form eluent.C.nh4form.unit eluent.C.nh4carb eluent.C.nh4carb.unit eluent.C.nh4bicarb eluent.C.nh4bicarb.unit eluent.C.nh4f eluent.C.nh4f.unit eluent.C.nh4oh eluent.C.nh4oh.unit eluent.C.trieth eluent.C.trieth.unit eluent.C.triprop eluent.C.triprop.unit eluent.C.tribut eluent.C.tribut.unit eluent.C.nndimethylhex eluent.C.nndimethylhex.unit eluent.C.medronic eluent.C.medronic.unit eluent.C.pH eluent.D.h2o eluent.D.meoh eluent.D.acn eluent.D.iproh eluent.D.acetone eluent.D.hex eluent.D.chcl3 eluent.D.ch2cl2 eluent.D.hept eluent.D.formic eluent.D.formic.unit eluent.D.acetic eluent.D.acetic.unit eluent.D.trifluoroacetic eluent.D.trifluoroacetic.unit eluent.D.phosphor eluent.D.phosphor.unit eluent.D.nh4ac eluent.D.nh4ac.unit eluent.D.nh4form eluent.D.nh4form.unit eluent.D.nh4carb eluent.D.nh4carb.unit eluent.D.nh4bicarb eluent.D.nh4bicarb.unit eluent.D.nh4f eluent.D.nh4f.unit eluent.D.nh4oh eluent.D.nh4oh.unit eluent.D.trieth eluent.D.trieth.unit eluent.D.triprop eluent.D.triprop.unit eluent.D.tribut eluent.D.tribut.unit eluent.D.nndimethylhex eluent.D.nndimethylhex.unit eluent.D.medronic eluent.D.medronic.unit eluent.D.pH gradient.start.A gradient.start.B gradient.start.C gradient.start.D gradient.end.A gradient.end.B gradient.end.C gradient.end.D eluent.A.h2o.unit eluent.A.meoh.unit eluent.B.h2o.unit eluent.B.meoh.unit +0403 Waters ACQUITY UPLC BEH C18 L1 100.0 2.1 1.7 40.0 0.35 100 0 0 0 0 0 0 0 0 0.0 0 0 0 0 0 0 0 0 6.5 mM 0 0 0 0 0 0 100 0 0 0 0 0 0 0 0.0 0 0 0 0 0 0 0 0 6.5 mM 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 99.5 0.5 0 0 2.0 98.0 0 0 % % % % diff --git a/raw_data/0403/0403_metadata.yaml b/raw_data/0403/0403_metadata.yaml new file mode 100644 index 000000000..cd8315964 --- /dev/null +++ b/raw_data/0403/0403_metadata.yaml @@ -0,0 +1,30 @@ +column: + name: Waters ACQUITY UPLC BEH C18 + id: 2.1 + temperature: 40 + flowrate: 0.35 + usp.code: L1 + length: 100 + particle.size: '1.7' +eluent: + A: + h2o: + value: 100 + unit: '%' + meoh: + value: 0 + unit: '%' + nh4oh: + value: 6.5 + unit: mM + B: + h2o: + value: 0 + unit: '%' + meoh: + value: 100 + unit: '%' + nh4oh: + value: 6.5 + unit: mM +id: '0403' diff --git a/raw_data/0403/0403_rtdata.tsv b/raw_data/0403/0403_rtdata.tsv new file mode 100644 index 000000000..76ceae0e0 --- /dev/null +++ b/raw_data/0403/0403_rtdata.tsv @@ -0,0 +1,585 @@ +id name formula rt pubchem.cid pubchem.smiles.isomeric pubchem.smiles.canonical pubchem.inchi pubchem.inchikey id.chebi id.hmdb id.lipidmaps id.kegg comment +0403_00001 0.653 890 C1(C(C(C(C(C1OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O C1(C(C(C(C(C1OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O +0403_00002 0.688 172313 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C(C(C(=O)O)O)OP(=O)(O)O C(C(C(=O)O)O)OP(=O)(O)O +0403_00015 0.713 73323 C1=NC2=C(N1[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O)NC(=O)NC2=O +0403_00016 0.713 123658 C([C@H]([C@H](C(=O)COP(=O)(O)O)O)O)OP(=O)(O)O +0403_00017 0.716 6133 C1=CN(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O +0403_00018 0.72 159296 C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)OP(=O)(O)O)O)N +0403_00019 0.722 525 C(C(C(=O)O)O)C(=O)O C(C(C(=O)O)O)C(=O)O +0403_00020 0.722 92824 C([C@H](C(=O)O)O)C(=O)O +0403_00021 0.722 222656 C([C@@H](C(=O)O)O)C(=O)O +0403_00022 0.726 17473 C1=CN(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)C(=O)O)O)O)O)O)O +0403_00023 0.727 106 C(C(C(=O)O)N)OP(=O)(O)O C(C(C(=O)O)N)OP(=O)(O)O +0403_00024 0.727 68841 C([C@@H](C(=O)O)N)OP(=O)(O)O +0403_00025 0.727 69507 C([C@H]([C@H]([C@@H](C(=O)CO)O)O)O)OP(=O)(O)O +0403_00026 0.727 439958 C([C@H]([C@H]([C@@H]([C@H](C=O)O)O)O)O)OP(=O)(O)O +0403_00027 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draft_52580_00538 94180 CCCCCCC(C(=O)O)O +4.218 draft_52580_00539 10685 C1=CC=C2C(=C1)C(=CN2)CCO +4.263 draft_52580_00540 232990 CC1C(C(C(C(O1)OC2C(C(C(OC2OC3=CC(=C4C(=O)CC(OC4=C3)C5=CC(=C(C=C5)OC)O)O)CO)O)O)O)O)O +4.292 draft_52580_00541 800 C1=CC=C2C(=C1)C(=CN2)CC=O +4.31 draft_52580_00542 8391 CC1=CC(=C(C=C1)O)[N+](=O)[O-] +4.327 draft_52580_00543 6844 C1=CC=C2C(=C1)C=CC(=C2O)C(=O)O +4.333 draft_52580_00544 3121 CCCC(CCC)C(=O)O +4.439 draft_52580_00545 351795 C1=CC=C2C(=C1)C(=CN2)CC#N +4.442 draft_52580_00546 5505 CCCCNC(=O)NS(=O)(=O)C1=CC=C(C=C1)C +4.444 draft_52580_00547 150923 CC1C2=CC=CC=C2NC1=O +4.448 draft_52580_00548 16757 C1=CC=C(C=C1)CCCCC(=O)O +4.462 draft_52580_00549 97536 CCCCCCSC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N +4.514 draft_52580_00550 2337 CCOC(=O)C1=CC=C(C=C1)N +4.607 draft_52580_00551 1978 CCCC(=O)NC1=CC(=C(C=C1)OCC(CNC(C)C)O)C(=O)C +4.612 draft_52580_00552 60846 CCCCC(=O)N(CC1=CC=C(C=C1)C2=CC=CC=C2C3=NNN=N3)[C@@H](C(C)C)C(=O)O +4.651 draft_52580_00553 863 C1CSSC1CCCCC(=O)N +4.653 draft_52580_00554 3825 CC(C1=CC(=CC=C1)C(=O)C2=CC=CC=C2)C(=O)O +4.664 draft_52580_00555 5756 C[C@]12CC[C@H]3[C@H]([C@@H]1C[C@H]([C@@H]2O)O)CCC4=C3C=CC(=C4)O +4.685 draft_52580_00556 13011402 [2H]C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C(=O)O +4.737 draft_52580_00557 84290 CCCCCCCC(=O)NCC(=O)O +4.768 draft_52580_00558 798 C1=CC=C2C(=C1)C=CN2 +4.773 draft_52580_00559 92180 CC(=CCNC1=NC=NC2=C1NC=N2)C +4.791 draft_52580_00560 675 CC1=CC2=C(C=C1C)N=CN2 +4.796 draft_52580_00561 379 CCCCCCCC(=O)O +4.854 draft_52580_00562 81996 CCOC(=O)[C@H](CC1=CNC2=CC=CC=C21)N +4.874 draft_52580_00563 79034 C(CCCCCC(=O)O)CCCCCO +4.883 draft_52580_00564 74706 COC(=O)CC1=CNC2=CC=CC=C21 +4.903 draft_52580_00565 222786 C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@H]2C(=O)C[C@]4([C@H]3CC[C@@]4(C(=O)CO)O)C +4.905 draft_52580_00566 5280378 COC1=CC=C(C=C1)C2=COC3=C(C2=O)C=CC(=C3)O +4.953 draft_52580_00567 11953814 CCCCCCCC(=O)O[C@H](CC(=O)[O-])C[N+](C)(C)C +4.999 draft_52580_00568 122340 C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2[C@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)O)C +5.074 draft_52580_00569 657311 C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@H]2[C@H](C[C@]4([C@H]3CC[C@]4(C(=O)CO)O)C)O +5.164 draft_52580_00570 1369 C1=CC=C(C=C1)NC2=CC=CC3=C2C(=CC=C3)S(=O)(=O)O +5.222 draft_52580_00571 7175 CCCOC(=O)C1=CC=C(C=C1)O +5.236 draft_52580_00572 13067 CCOC(=O)CC1=CNC2=CC=CC=C21 +5.247 draft_52580_00573 65028 CCC(CC)O[C@@H]1C=C(C[C@@H]([C@H]1NC(=O)C)N)C(=O)OCC +5.286 draft_52580_00574 9848818 C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C +5.295 draft_52580_00575 5753 C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@H]2[C@H](C[C@]4([C@H]3CC[C@@H]4C(=O)CO)C)O +5.296 draft_52580_00576 16724 CC1=CC[C@@H](CC1=O)C(=C)C +5.297 draft_52580_00577 39912 CC(C)CC1=CC=C(C=C1)C(C)C(=O)O +5.307 draft_52580_00578 5744 CC(=O)OCC(=O)[C@]1(CC[C@@H]2[C@@]1(C[C@@H]([C@H]3[C@H]2CCC4=CC(=O)CC[C@]34C)O)C)O +5.309 draft_52580_00579 3749 CCCCC1=NC2(CCCC2)C(=O)N1CC3=CC=C(C=C3)C4=CC=CC=C4C5=NNN=N5 +5.317 draft_52580_00580 440707 C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CC[C@@]4(C(=O)CO)O)C +5.349 draft_52580_00581 61840 CCCCC(CC)CCC(=O)O +5.355 draft_52580_00582 853433 C/C=C/C1=CC(=C(C=C1)O)OC +5.389 draft_52580_00583 16213405 [2H]C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C(=O)O +5.395 draft_52580_00584 2969 CCCCCCCCCC(=O)O diff --git a/raw_data/0404/0404_gradient.tsv b/raw_data/0404/0404_gradient.tsv new file mode 100644 index 000000000..63ac54525 --- /dev/null +++ b/raw_data/0404/0404_gradient.tsv @@ -0,0 +1,8 @@ +t [min] flow rate [ml/min] A [%] B [%] +0 0.28 100 0 +2.5 0.28 100 0 +7.5 0.28 70 30 +12.5 0.28 70 30 +15 0.28 60 40 +20 0.28 0 100 +27.5 0.28 0 100 diff --git a/raw_data/0404/0404_info.tsv b/raw_data/0404/0404_info.tsv new file mode 100644 index 000000000..d5141dcf7 --- /dev/null +++ b/raw_data/0404/0404_info.tsv @@ -0,0 +1,2 @@ +id url source comment authors name missing information mail +0404 10.1016/j.chroma.2015.03.063 Submitted by Fangyuan Sun Kelly Munro, Thomas H. Miller, Claudia P.B. Martins , Anthony M. Edge , David A. Cowan, Leon P. Barron ROASMI_49 diff --git a/raw_data/0404/0404_metadata.tsv b/raw_data/0404/0404_metadata.tsv new file mode 100644 index 000000000..f4925c8be --- /dev/null +++ b/raw_data/0404/0404_metadata.tsv @@ -0,0 +1,2 @@ +id column.name column.usp.code column.length column.id column.particle.size column.temperature column.flowrate eluent.A.h2o eluent.A.meoh eluent.A.acn eluent.A.iproh eluent.A.acetone eluent.A.hex eluent.A.chcl3 eluent.A.ch2cl2 eluent.A.hept eluent.A.formic eluent.A.formic.unit eluent.A.acetic eluent.A.acetic.unit eluent.A.trifluoroacetic eluent.A.trifluoroacetic.unit eluent.A.phosphor eluent.A.phosphor.unit eluent.A.nh4ac eluent.A.nh4ac.unit eluent.A.nh4form eluent.A.nh4form.unit eluent.A.nh4carb eluent.A.nh4carb.unit eluent.A.nh4bicarb eluent.A.nh4bicarb.unit eluent.A.nh4f eluent.A.nh4f.unit eluent.A.nh4oh eluent.A.nh4oh.unit eluent.A.trieth eluent.A.trieth.unit eluent.A.triprop eluent.A.triprop.unit eluent.A.tribut eluent.A.tribut.unit eluent.A.nndimethylhex eluent.A.nndimethylhex.unit eluent.A.medronic eluent.A.medronic.unit eluent.A.pH eluent.B.h2o eluent.B.meoh eluent.B.acn eluent.B.iproh eluent.B.acetone eluent.B.hex eluent.B.chcl3 eluent.B.ch2cl2 eluent.B.hept eluent.B.formic eluent.B.formic.unit eluent.B.acetic eluent.B.acetic.unit eluent.B.trifluoroacetic eluent.B.trifluoroacetic.unit eluent.B.phosphor eluent.B.phosphor.unit eluent.B.nh4ac eluent.B.nh4ac.unit eluent.B.nh4form eluent.B.nh4form.unit eluent.B.nh4carb eluent.B.nh4carb.unit eluent.B.nh4bicarb eluent.B.nh4bicarb.unit eluent.B.nh4f eluent.B.nh4f.unit eluent.B.nh4oh eluent.B.nh4oh.unit eluent.B.trieth eluent.B.trieth.unit eluent.B.triprop eluent.B.triprop.unit eluent.B.tribut eluent.B.tribut.unit eluent.B.nndimethylhex eluent.B.nndimethylhex.unit eluent.B.medronic eluent.B.medronic.unit eluent.B.pH eluent.C.h2o eluent.C.meoh eluent.C.acn eluent.C.iproh eluent.C.acetone eluent.C.hex eluent.C.chcl3 eluent.C.ch2cl2 eluent.C.hept eluent.C.formic eluent.C.formic.unit eluent.C.acetic eluent.C.acetic.unit eluent.C.trifluoroacetic eluent.C.trifluoroacetic.unit eluent.C.phosphor eluent.C.phosphor.unit eluent.C.nh4ac eluent.C.nh4ac.unit eluent.C.nh4form eluent.C.nh4form.unit eluent.C.nh4carb eluent.C.nh4carb.unit eluent.C.nh4bicarb eluent.C.nh4bicarb.unit eluent.C.nh4f eluent.C.nh4f.unit eluent.C.nh4oh eluent.C.nh4oh.unit eluent.C.trieth eluent.C.trieth.unit eluent.C.triprop eluent.C.triprop.unit eluent.C.tribut eluent.C.tribut.unit eluent.C.nndimethylhex eluent.C.nndimethylhex.unit eluent.C.medronic eluent.C.medronic.unit eluent.C.pH eluent.D.h2o eluent.D.meoh eluent.D.acn eluent.D.iproh eluent.D.acetone eluent.D.hex eluent.D.chcl3 eluent.D.ch2cl2 eluent.D.hept eluent.D.formic eluent.D.formic.unit eluent.D.acetic eluent.D.acetic.unit eluent.D.trifluoroacetic eluent.D.trifluoroacetic.unit eluent.D.phosphor eluent.D.phosphor.unit eluent.D.nh4ac eluent.D.nh4ac.unit eluent.D.nh4form eluent.D.nh4form.unit eluent.D.nh4carb eluent.D.nh4carb.unit eluent.D.nh4bicarb eluent.D.nh4bicarb.unit eluent.D.nh4f eluent.D.nh4f.unit eluent.D.nh4oh eluent.D.nh4oh.unit eluent.D.trieth eluent.D.trieth.unit eluent.D.triprop eluent.D.triprop.unit eluent.D.tribut eluent.D.tribut.unit eluent.D.nndimethylhex eluent.D.nndimethylhex.unit eluent.D.medronic eluent.D.medronic.unit eluent.D.pH gradient.start.A gradient.start.B gradient.start.C gradient.start.D gradient.end.A gradient.end.B gradient.end.C gradient.end.D eluent.A.h2o.unit eluent.A.acn.unit eluent.A.meoh.unit eluent.B.h2o.unit eluent.B.acn.unit eluent.B.meoh.unit +0404 Thermo Scientific Accucore C18 L1 150.0 2.1 2.6 24.0 0.4 90 0 10 0 0 0 0 0 0 0.0 0 0 0 10 mM 0 0 0 0 0 0 0 0 0 0 20 80 0 0 0 0 0 0 0 0.0 0 0 0 10 mM 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 100.0 0.0 0 0 0.0 100.0 0 0 % % % % % % diff --git a/raw_data/0404/0404_metadata.yaml b/raw_data/0404/0404_metadata.yaml new file mode 100644 index 000000000..c2e37ea4b --- /dev/null +++ b/raw_data/0404/0404_metadata.yaml @@ -0,0 +1,36 @@ +column: + name: Thermo Scientific Accucore C18 + id: 2.1 + temperature: 24 + flowrate: 0.4 + usp.code: L1 + length: 150 + particle.size: '2.6' +eluent: + A: + h2o: + value: 90 + unit: '%' + acn: + value: 10 + unit: '%' + nh4ac: + value: 10 + unit: mM + meoh: + value: 0 + unit: '%' + B: + h2o: + value: 20 + unit: '%' + acn: + value: 0 + unit: '%' + nh4ac: + value: 10 + unit: mM + meoh: + value: 80 + unit: '%' +id: '0404' diff --git a/raw_data/0404/0404_rtdata.tsv b/raw_data/0404/0404_rtdata.tsv new file mode 100644 index 000000000..23fd5c49c --- /dev/null +++ b/raw_data/0404/0404_rtdata.tsv @@ -0,0 +1,98 @@ +id name formula rt pubchem.cid pubchem.smiles.isomeric pubchem.smiles.canonical pubchem.inchi pubchem.inchikey id.chebi id.hmdb id.lipidmaps id.kegg comment +0404_00001 2.754333333 7028 C[C@@H]([C@H](C1=CC=CC=C1)O)NC +0404_00002 2.754333333 9294 C[C@@H]([C@@H](C1=CC=CC=C1)O)NC +0404_00003 2.9315 5917 C1CCC2=NN=NN2CC1 C1CCC2=NN=NN2CC1 +0404_00004 2.9915 1576 CC(C(=O)C1=CC=CC=C1)NC CC(C(=O)C1=CC=CC=C1)NC +0404_00005 3.1315 3343 CC(CC1=CC=C(C=C1)O)NCC(C2=CC(=CC(=C2)O)O)O CC(CC1=CC=C(C=C1)O)NCC(C2=CC(=CC(=C2)O)O)O +0404_00006 3.2685 64782 C[C@@H]([C@@H](C1=CC=CC=C1)O)N(C)C +0404_00007 3.4385 45789647 CC(C(=O)C1=CC2=C(C=C1)OCO2)NC +0404_00008 3.6485 4723 C1=CC=C(C=C1)C2C(=O)N=C(O2)N C1=CC=C(C=C1)C2C(=O)N=C(O2)N +0404_00009 3.774333333 3007 CC(CC1=CC=CC=C1)N +0404_00010 4.2185 2583 CC(C)(C)NCC(COC1=CC=CC2=C1CCC(=O)N2)O CC(C)(C)NCC(COC1=CC=CC2=C1CCC(=O)N2)O +0404_00011 4.225666667 1614 CC(CC1=CC2=C(C=C1)OCO2)N +0404_00012 4.367166667 4771 CC(C)(CC1=CC=CC=C1)N CC(C)(CC1=CC=CC=C1)N +0404_00013 4.4485 75994 C1CN(CCN1)CC2=CC=CC=C2 C1CN(CCN1)CC2=CC=CC=C2 +0404_00014 4.4815 5284371 CN1CC[C@]23[C@@H]4[C@H]1CC5=C2C(=C(C=C5)OC)O[C@H]3[C@H](C=C4)O +0404_00015 4.664333333 10836 C[C@@H](CC1=CC=CC=C1)NC +0404_00016 4.8115 448223 CN1[C@H]2CC[C@@H]1[C@H]([C@H](C2)OC(=O)C3=CC=CC=C3)C(=O)O 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CC/C(=C(\C1=CC=CC=C1)/C2=CC=C(C=C2)OCCN(C)C)/C3=CC=CC=C3 +21.25 draft_52580_00095 20395 CCC(C1=CC=CC=C1)C(=O)OCCN2CCOC(C2C)C3=CC=CC=C3 +21.29433333 draft_52580_00096 3326 CC(C)C1=C(N(N(C1=O)C2=CC=CC=C2)C)CN(C)C(C)CC3=CC=CC=C3 +22.18566667 draft_52580_00097 644073 C[C@]([C@H]1C[C@@]23CC[C@@]1([C@H]4[C@@]25CCN([C@@H]3CC6=C5C(=C(C=C6)O)O4)CC7CC7)OC)(C(C)(C)C)O diff --git a/raw_data/0405/0405_gradient.tsv b/raw_data/0405/0405_gradient.tsv new file mode 100644 index 000000000..90c2f9b95 --- /dev/null +++ b/raw_data/0405/0405_gradient.tsv @@ -0,0 +1,5 @@ +t [min] flow rate [ml/min] A [%] B [%] +0 0.35 95 5 +1 0.35 95 5 +24 0.35 0 100 +28 0.35 0 100 diff --git a/raw_data/0405/0405_info.tsv b/raw_data/0405/0405_info.tsv new file mode 100644 index 000000000..cc63a9e9f --- /dev/null +++ b/raw_data/0405/0405_info.tsv @@ -0,0 +1,2 @@ +id url source comment authors name missing information mail +0405 10.1038/s41596-020-0341-5 Submitted by Fangyuan Sun Fujian Zheng, Xinjie Zhao, Zhongda Zeng, Lichao Wang, Wangjie Lv, Qingqing Wang & Guowang Xu ROASMI_51 diff --git a/raw_data/0405/0405_metadata.tsv b/raw_data/0405/0405_metadata.tsv new file mode 100644 index 000000000..a72793d8e --- /dev/null +++ b/raw_data/0405/0405_metadata.tsv @@ -0,0 +1,2 @@ +id column.name column.usp.code column.length column.id column.particle.size column.temperature column.flowrate eluent.A.h2o eluent.A.meoh eluent.A.acn eluent.A.iproh eluent.A.acetone eluent.A.hex eluent.A.chcl3 eluent.A.ch2cl2 eluent.A.hept eluent.A.formic eluent.A.formic.unit eluent.A.acetic eluent.A.acetic.unit eluent.A.trifluoroacetic eluent.A.trifluoroacetic.unit eluent.A.phosphor eluent.A.phosphor.unit eluent.A.nh4ac eluent.A.nh4ac.unit eluent.A.nh4form eluent.A.nh4form.unit eluent.A.nh4carb eluent.A.nh4carb.unit eluent.A.nh4bicarb eluent.A.nh4bicarb.unit eluent.A.nh4f eluent.A.nh4f.unit eluent.A.nh4oh eluent.A.nh4oh.unit eluent.A.trieth eluent.A.trieth.unit eluent.A.triprop eluent.A.triprop.unit eluent.A.tribut eluent.A.tribut.unit eluent.A.nndimethylhex eluent.A.nndimethylhex.unit eluent.A.medronic eluent.A.medronic.unit eluent.A.pH eluent.B.h2o eluent.B.meoh eluent.B.acn eluent.B.iproh eluent.B.acetone eluent.B.hex eluent.B.chcl3 eluent.B.ch2cl2 eluent.B.hept eluent.B.formic eluent.B.formic.unit eluent.B.acetic eluent.B.acetic.unit eluent.B.trifluoroacetic eluent.B.trifluoroacetic.unit eluent.B.phosphor eluent.B.phosphor.unit eluent.B.nh4ac eluent.B.nh4ac.unit eluent.B.nh4form eluent.B.nh4form.unit eluent.B.nh4carb eluent.B.nh4carb.unit eluent.B.nh4bicarb eluent.B.nh4bicarb.unit eluent.B.nh4f eluent.B.nh4f.unit eluent.B.nh4oh eluent.B.nh4oh.unit eluent.B.trieth eluent.B.trieth.unit eluent.B.triprop eluent.B.triprop.unit eluent.B.tribut eluent.B.tribut.unit eluent.B.nndimethylhex eluent.B.nndimethylhex.unit eluent.B.medronic eluent.B.medronic.unit eluent.B.pH eluent.C.h2o eluent.C.meoh eluent.C.acn eluent.C.iproh eluent.C.acetone eluent.C.hex eluent.C.chcl3 eluent.C.ch2cl2 eluent.C.hept eluent.C.formic eluent.C.formic.unit eluent.C.acetic eluent.C.acetic.unit eluent.C.trifluoroacetic eluent.C.trifluoroacetic.unit eluent.C.phosphor eluent.C.phosphor.unit eluent.C.nh4ac eluent.C.nh4ac.unit eluent.C.nh4form eluent.C.nh4form.unit eluent.C.nh4carb eluent.C.nh4carb.unit eluent.C.nh4bicarb eluent.C.nh4bicarb.unit eluent.C.nh4f eluent.C.nh4f.unit eluent.C.nh4oh eluent.C.nh4oh.unit eluent.C.trieth eluent.C.trieth.unit eluent.C.triprop eluent.C.triprop.unit eluent.C.tribut eluent.C.tribut.unit eluent.C.nndimethylhex eluent.C.nndimethylhex.unit eluent.C.medronic eluent.C.medronic.unit eluent.C.pH eluent.D.h2o eluent.D.meoh eluent.D.acn eluent.D.iproh eluent.D.acetone eluent.D.hex eluent.D.chcl3 eluent.D.ch2cl2 eluent.D.hept eluent.D.formic eluent.D.formic.unit eluent.D.acetic eluent.D.acetic.unit eluent.D.trifluoroacetic eluent.D.trifluoroacetic.unit eluent.D.phosphor eluent.D.phosphor.unit eluent.D.nh4ac eluent.D.nh4ac.unit eluent.D.nh4form eluent.D.nh4form.unit eluent.D.nh4carb eluent.D.nh4carb.unit eluent.D.nh4bicarb eluent.D.nh4bicarb.unit eluent.D.nh4f eluent.D.nh4f.unit eluent.D.nh4oh eluent.D.nh4oh.unit eluent.D.trieth eluent.D.trieth.unit eluent.D.triprop eluent.D.triprop.unit eluent.D.tribut eluent.D.tribut.unit eluent.D.nndimethylhex eluent.D.nndimethylhex.unit eluent.D.medronic eluent.D.medronic.unit eluent.D.pH gradient.start.A gradient.start.B gradient.start.C gradient.start.D gradient.end.A gradient.end.B gradient.end.C gradient.end.D eluent.A.h2o.unit eluent.A.acn.unit eluent.B.h2o.unit eluent.B.acn.unit +0405 Waters ACQUITY UPLC BEH C8 L7 100.0 2.1 1.7 50.0 0.35 100 0 0 0 0 0 0 0 0 0.1 % 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 100 0 0 0 0 0 0 0.1 % 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 95.0 5.0 0 0 0.0 100.0 0 0 % % % % diff --git a/raw_data/0405/0405_metadata.yaml b/raw_data/0405/0405_metadata.yaml new file mode 100644 index 000000000..a22bbad5e --- /dev/null +++ b/raw_data/0405/0405_metadata.yaml @@ -0,0 +1,30 @@ +column: + name: Waters ACQUITY UPLC BEH C8 + id: 2.1 + temperature: 50 + flowrate: 0.35 + usp.code: L7 + length: 100 + particle.size: '1.7' +eluent: + A: + h2o: + value: 100 + unit: '%' + acn: + value: 0 + unit: '%' + formic: + value: 0.1 + unit: '%' + B: + h2o: + value: 0 + unit: '%' + acn: + value: 100 + unit: '%' + formic: + value: 0.1 + unit: '%' +id: '0405' diff --git a/raw_data/0405/0405_rtdata.tsv b/raw_data/0405/0405_rtdata.tsv new file mode 100644 index 000000000..7cb3cb303 --- /dev/null +++ b/raw_data/0405/0405_rtdata.tsv @@ -0,0 +1,100 @@ +id name formula rt pubchem.cid pubchem.smiles.isomeric pubchem.smiles.canonical pubchem.inchi pubchem.inchikey id.chebi id.hmdb id.lipidmaps id.kegg comment +0405_00001 0.75 305 C[N+](C)(C)CCO C[N+](C)(C)CCO +0405_00002 0.766666667 10917 C[N+](C)(C)C[C@@H](CC(=O)[O-])O +0405_00003 0.783333333 102191 C(C=O)[C@H]([C@H]([C@@H](CO)O)O)O +0405_00004 0.8 69522 CCCCCCC(C(=O)O)N CCCCCCC(C(=O)O)N +0405_00005 0.816666667 736316 C1CCN[C@H](C1)C(=O)O +0405_00006 0.9 145742 C1C[C@H](NC1)C(=O)O +0405_00007 1.0 27476 CN1C=NC2=C(C1=N)N=CN2[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O +0405_00008 1.016666667 5202 C1=CC2=C(C=C1O)C(=CN2)CCN C1=CC2=C(C=C1O)C(=CN2)CCN +0405_00009 1.016666667 84815 CSCC[C@H](C(=O)O)N +0405_00010 1.016666667 135398638 C1=NC2=C(N1)C(=O)NC=N2 C1=NC2=C(N1)C(=O)NC=N2 +0405_00011 1.033333333 126 C1=CC(=CC=C1C=O)O C1=CC(=CC=C1C=O)O +0405_00012 1.033333333 6057 C1=CC(=CC=C1C[C@@H](C(=O)O)N)O +0405_00013 1.033333333 31268 C1CCNC1 C1CCNC1 +0405_00014 1.116666667 444109 CC(C)C[C@@H](C(=O)O)NC(=O)[C@@H]1CCCN1 +0405_00015 1.216666667 83944 CC(=O)NC1=CC=C(C=C1)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C(=O)O)O)O)O +0405_00016 1.533333333 161166 C1=CC=C(C(=C1)C(=O)C[C@@H](C(=O)O)N)N +0405_00017 1.6 670 C(C(=O)CO)O C(C(=O)CO)O +0405_00018 1.6 65725 C1COC(=O)N1N C1COC(=O)N1N +0405_00019 1.6 444539 C1=CC=C(C=C1)/C=C/C(=O)O +0405_00020 1.633333333 6140 C1=CC=C(C=C1)C[C@@H](C(=O)O)N 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CC1=CC2=C(C=C1C)N(C3=NC(=O)NC(=O)C3=N2)C[C@@H]([C@@H]([C@@H](CO)O)O)O +0405_00034 4.183333333 7020642 C1C[C@H](N(C1)C(=O)[C@H](CC2=CC=CC=C2)N)C(=O)O +0405_00035 4.466666667 338 C1=CC=C(C(=C1)C(=O)O)O C1=CC=C(C(=C1)C(=O)O)O +0405_00036 5.166666667 92904 C1=CC=C2C(=C1)C(=CN2)CC(C(=O)O)O C1=CC=C2C(=C1)C(=CN2)CC(C(=O)O)O +0405_00037 5.283333333 40320 C1=CC=C(C=C1)C(=O)C2=CC3=C(C=C2)N=C(N3)N C1=CC=C(C=C1)C(=O)C2=CC3=C(C=C2)N=C(N3)N +0405_00038 5.35 6993090 C1=CC=C(C=C1)C[C@@H](C(=O)N[C@@H](CC2=CC=CC=C2)C(=O)O)N +0405_00039 6.8 138302576 CCC/C=C/CCC(=O)OC(CC(=O)O)C[N+](C)(C)C +0405_00040 7.333333333 3744 C1=CC=C2C(=C1)C(=CN2)CCC(=O)O C1=CC=C2C(=C1)C(=CN2)CCC(=O)O +0405_00041 7.65 138309474 CCCC/C=C/CCC(=O)OC(CC(=O)O)C[N+](C)(C)C +0405_00042 7.7 4421 CCN1C=C(C(=O)C2=C1N=C(C=C2)C)C(=O)O CCN1C=C(C(=O)C2=C1N=C(C=C2)C)C(=O)O +0405_00043 7.766666667 5754 C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@H]2[C@H](C[C@]4([C@H]3CC[C@@]4(C(=O)CO)O)C)O +0405_00044 8.583333333 138251486 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C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=CC(=O)CC[C@]34C)C +21.96666667 draft_52580_00099 53479127 CCCCCCCC/C=C\C/C=C\C/C=C\CCCC(=O)O[C@H](COC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)COP(=O)([O-])OCC[N+](C)(C)C diff --git a/raw_data/0406/0406_gradient.tsv b/raw_data/0406/0406_gradient.tsv new file mode 100644 index 000000000..fa23743cc --- /dev/null +++ b/raw_data/0406/0406_gradient.tsv @@ -0,0 +1,6 @@ +t [min] flow rate [ml/min] A [%] B [%] +0 0.4 98 2 +10 0.4 82 18 +15 0.4 72 28 +22 0.4 60 40 +32 0.4 33 67 diff --git a/raw_data/0406/0406_info.tsv b/raw_data/0406/0406_info.tsv new file mode 100644 index 000000000..446a25915 --- /dev/null +++ b/raw_data/0406/0406_info.tsv @@ -0,0 +1,2 @@ +id url source comment authors name missing information mail +0406 10.1016/j.jpba.2015.06.020 Submitted by Fangyuan Sun Zhenzuo Jiang, Yuefei Wang , Yan Zhu , Lei Zhang , Xin Chai, Miaomiao Jiang, Lihua Shan ROASMI_7 diff --git a/raw_data/0406/0406_metadata.tsv b/raw_data/0406/0406_metadata.tsv new file mode 100644 index 000000000..80f5ad840 --- /dev/null +++ b/raw_data/0406/0406_metadata.tsv @@ -0,0 +1,2 @@ +id column.name column.usp.code column.length column.id column.particle.size column.temperature column.flowrate eluent.A.h2o eluent.A.meoh eluent.A.acn eluent.A.iproh eluent.A.acetone eluent.A.hex eluent.A.chcl3 eluent.A.ch2cl2 eluent.A.hept eluent.A.formic eluent.A.formic.unit eluent.A.acetic eluent.A.acetic.unit eluent.A.trifluoroacetic eluent.A.trifluoroacetic.unit eluent.A.phosphor eluent.A.phosphor.unit eluent.A.nh4ac eluent.A.nh4ac.unit eluent.A.nh4form eluent.A.nh4form.unit eluent.A.nh4carb eluent.A.nh4carb.unit eluent.A.nh4bicarb eluent.A.nh4bicarb.unit eluent.A.nh4f eluent.A.nh4f.unit eluent.A.nh4oh eluent.A.nh4oh.unit eluent.A.trieth eluent.A.trieth.unit eluent.A.triprop eluent.A.triprop.unit eluent.A.tribut eluent.A.tribut.unit eluent.A.nndimethylhex eluent.A.nndimethylhex.unit eluent.A.medronic eluent.A.medronic.unit eluent.A.pH eluent.B.h2o eluent.B.meoh eluent.B.acn eluent.B.iproh eluent.B.acetone eluent.B.hex eluent.B.chcl3 eluent.B.ch2cl2 eluent.B.hept eluent.B.formic eluent.B.formic.unit eluent.B.acetic eluent.B.acetic.unit eluent.B.trifluoroacetic eluent.B.trifluoroacetic.unit eluent.B.phosphor eluent.B.phosphor.unit eluent.B.nh4ac eluent.B.nh4ac.unit eluent.B.nh4form eluent.B.nh4form.unit eluent.B.nh4carb eluent.B.nh4carb.unit eluent.B.nh4bicarb eluent.B.nh4bicarb.unit eluent.B.nh4f eluent.B.nh4f.unit eluent.B.nh4oh eluent.B.nh4oh.unit eluent.B.trieth eluent.B.trieth.unit eluent.B.triprop eluent.B.triprop.unit eluent.B.tribut eluent.B.tribut.unit eluent.B.nndimethylhex eluent.B.nndimethylhex.unit eluent.B.medronic eluent.B.medronic.unit eluent.B.pH eluent.C.h2o eluent.C.meoh eluent.C.acn eluent.C.iproh eluent.C.acetone eluent.C.hex eluent.C.chcl3 eluent.C.ch2cl2 eluent.C.hept eluent.C.formic eluent.C.formic.unit eluent.C.acetic eluent.C.acetic.unit eluent.C.trifluoroacetic eluent.C.trifluoroacetic.unit eluent.C.phosphor eluent.C.phosphor.unit eluent.C.nh4ac eluent.C.nh4ac.unit eluent.C.nh4form eluent.C.nh4form.unit eluent.C.nh4carb eluent.C.nh4carb.unit eluent.C.nh4bicarb eluent.C.nh4bicarb.unit eluent.C.nh4f eluent.C.nh4f.unit eluent.C.nh4oh eluent.C.nh4oh.unit eluent.C.trieth eluent.C.trieth.unit eluent.C.triprop eluent.C.triprop.unit eluent.C.tribut eluent.C.tribut.unit eluent.C.nndimethylhex eluent.C.nndimethylhex.unit eluent.C.medronic eluent.C.medronic.unit eluent.C.pH eluent.D.h2o eluent.D.meoh eluent.D.acn eluent.D.iproh eluent.D.acetone eluent.D.hex eluent.D.chcl3 eluent.D.ch2cl2 eluent.D.hept eluent.D.formic eluent.D.formic.unit eluent.D.acetic eluent.D.acetic.unit eluent.D.trifluoroacetic eluent.D.trifluoroacetic.unit eluent.D.phosphor eluent.D.phosphor.unit eluent.D.nh4ac eluent.D.nh4ac.unit eluent.D.nh4form eluent.D.nh4form.unit eluent.D.nh4carb eluent.D.nh4carb.unit eluent.D.nh4bicarb eluent.D.nh4bicarb.unit eluent.D.nh4f eluent.D.nh4f.unit eluent.D.nh4oh eluent.D.nh4oh.unit eluent.D.trieth eluent.D.trieth.unit eluent.D.triprop eluent.D.triprop.unit eluent.D.tribut eluent.D.tribut.unit eluent.D.nndimethylhex eluent.D.nndimethylhex.unit eluent.D.medronic eluent.D.medronic.unit eluent.D.pH gradient.start.A gradient.start.B gradient.start.C gradient.start.D gradient.end.A gradient.end.B gradient.end.C gradient.end.D eluent.A.h2o.unit eluent.A.acn.unit eluent.B.h2o.unit eluent.B.acn.unit +0406 Waters ACQUITY UPLC BEH Shield RP18 L1 100.0 2.1 1.7 40.0 0.4 100 0 0 0 0 0 0 0 0 0.1 % 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 100 0 0 0 0 0 0 0.0 % 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 98.0 2.0 0 0 33.0 67.0 0 0 % % % % diff --git a/raw_data/0406/0406_metadata.yaml b/raw_data/0406/0406_metadata.yaml new file mode 100644 index 000000000..92a9289ba --- /dev/null +++ b/raw_data/0406/0406_metadata.yaml @@ -0,0 +1,30 @@ +column: + name: Waters ACQUITY UPLC BEH Shield RP18 + id: 2.1 + temperature: 40 + flowrate: 0.4 + usp.code: L1 + length: 100 + particle.size: '1.7' +eluent: + A: + h2o: + value: 100 + unit: '%' + acn: + value: 0 + unit: '%' + formic: + value: 0.1 + unit: '%' + B: + h2o: + value: 0 + unit: '%' + acn: + value: 100 + unit: '%' + formic: + value: 0 + unit: '%' +id: '0406' diff --git a/raw_data/0406/0406_rtdata.tsv b/raw_data/0406/0406_rtdata.tsv new file mode 100644 index 000000000..16886bba6 --- /dev/null +++ b/raw_data/0406/0406_rtdata.tsv @@ -0,0 +1,36 @@ +id name formula rt pubchem.cid pubchem.smiles.isomeric pubchem.smiles.canonical pubchem.inchi pubchem.inchikey id.chebi id.hmdb id.lipidmaps id.kegg comment +0406_00001 4.336 23739502 C1=CC(=CC=C1C(CC(=O)O)C(=O)O)O C1=CC(=CC=C1C(CC(=O)O)C(=O)O)O +0406_00002 6.014 73981649 C1C(OC2=C(C1=O)C=CC(=C2)OC3C(C(C(C(O3)CO)O)O)O)C4=CC=C(C=C4)OC5C(C(C(C(O5)CO)O)O)O C1C(OC2=C(C1=O)C=CC(=C2)OC3C(C(C(C(O3)CO)O)O)O)C4=CC=C(C=C4)OC5C(C(C(C(O5)CO)O)O)O +0406_00003 8.556 442658 C1[C@@H]([C@@H]([C@H]([C@@H](O1)C2=C3C(=C(C(=C2O)[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)C(=O)C=C(O3)C5=CC=C(C=C5)O)O)O)O +0406_00004 9.181 51666248 C1[C@H](OC2=C(C1=O)C=CC(=C2)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C4=CC=C(C=C4)O +0406_00005 9.894 503737 C1[C@H](OC2=C(C1=O)C=CC(=C2)O)C3=CC=C(C=C3)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O +0406_00006 10.186 10076238 C1[C@H](OC2=C(C1=O)C=CC(=C2)O)C3=CC=C(C=C3)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O[C@H]5[C@@H]([C@](CO5)(CO)O)O +0406_00007 12.219 101939210 COC1=CC=C(C=C1)C2=COC3=C(C2=O)C=CC(=C3)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O[C@H]5[C@@H]([C@](CO5)(CO)O)O +0406_00008 12.32 442813 COC1=CC=C(C=C1)C2=COC3=C(C2=O)C=CC(=C3)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O +0406_00009 14.024 6442433 C1[C@@]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2OC3=CC=C(C=C3)/C=C/C(=O)C4=C(C=C(C=C4)O)O)CO)O)O)O)(CO)O +0406_00010 14.316 5318591 C1=CC(=CC=C1/C=C/C(=O)C2=C(C=C(C=C2)O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O +0406_00011 14.477 5320092 C1=CC(=CC=C1/C=C/C(=O)C2=C(C=C(C=C2)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O +0406_00012 14.559 114829 C1[C@H](OC2=C(C1=O)C=CC(=C2)O)C3=CC=C(C=C3)O +0406_00013 15.06 5280448 COC1=C(C=C(C=C1)C2=COC3=C(C2=O)C=CC(=C3)O)O COC1=C(C=C(C=C1)C2=COC3=C(C2=O)C=CC(=C3)O)O +0406_00014 15.078 5318869 COC1=CC(=C2C(=C1)OC(=C(C2=O)OC)C3=CC=C(C=C3)O)O COC1=CC(=C2C(=C1)OC(=C(C2=O)OC)C3=CC=C(C=C3)O)O +0406_00015 16.813 86278344 C[C@]12CC[C@@H](C([C@@H]1CC[C@@]3([C@@H]2C(=O)C=C4[C@]3(CC[C@@]5([C@H]4C[C@@](C[C@H]5O)(C)CO)C)C)C)(C)C)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)C(=O)O)O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)C(=O)O)O)O)O +0406_00016 17.445 14187172 C[C@]12CC[C@](C[C@H]1C3=CC(=O)[C@@H]4[C@]5(CC[C@@H](C([C@@H]5CC[C@]4([C@@]3(CC2)C)C)(C)C)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)C(=O)O)O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)C(=O)O)O)O)O)C)(C)C(=O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O 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diff --git a/raw_data/0406/0406_rtdata.tsv.old b/raw_data/0406/0406_rtdata.tsv.old new file mode 100644 index 000000000..f893804f2 --- /dev/null +++ b/raw_data/0406/0406_rtdata.tsv.old @@ -0,0 +1,36 @@ +rt comment id pubchem.cid pubchem.smiles.isomeric +4.336 draft_01362_00001 23739502 C1=CC(=CC=C1C(CC(=O)O)C(=O)O)O +6.014 draft_01362_00002 73981649 C1C(OC2=C(C1=O)C=CC(=C2)OC3C(C(C(C(O3)CO)O)O)O)C4=CC=C(C=C4)OC5C(C(C(C(O5)CO)O)O)O +8.556 draft_01362_00003 442658 C1[C@@H]([C@@H]([C@H]([C@@H](O1)C2=C3C(=C(C(=C2O)[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)C(=O)C=C(O3)C5=CC=C(C=C5)O)O)O)O +9.181 draft_01362_00004 51666248 C1[C@H](OC2=C(C1=O)C=CC(=C2)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C4=CC=C(C=C4)O +9.894 draft_01362_00005 503737 C1[C@H](OC2=C(C1=O)C=CC(=C2)O)C3=CC=C(C=C3)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O +10.186 draft_01362_00006 10076238 C1[C@H](OC2=C(C1=O)C=CC(=C2)O)C3=CC=C(C=C3)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O[C@H]5[C@@H]([C@](CO5)(CO)O)O +12.219 draft_01362_00007 101939210 COC1=CC=C(C=C1)C2=COC3=C(C2=O)C=CC(=C3)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O[C@H]5[C@@H]([C@](CO5)(CO)O)O +12.32 draft_01362_00008 442813 COC1=CC=C(C=C1)C2=COC3=C(C2=O)C=CC(=C3)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O +14.024 draft_01362_00009 6442433 C1[C@@]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2OC3=CC=C(C=C3)/C=C/C(=O)C4=C(C=C(C=C4)O)O)CO)O)O)O)(CO)O +14.316 draft_01362_00010 5318591 C1=CC(=CC=C1/C=C/C(=O)C2=C(C=C(C=C2)O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O +14.477 draft_01362_00011 5320092 C1=CC(=CC=C1/C=C/C(=O)C2=C(C=C(C=C2)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O +14.559 draft_01362_00012 114829 C1[C@H](OC2=C(C1=O)C=CC(=C2)O)C3=CC=C(C=C3)O +15.06 draft_01362_00013 5280448 COC1=C(C=C(C=C1)C2=COC3=C(C2=O)C=CC(=C3)O)O +15.078 draft_01362_00014 5318869 COC1=CC(=C2C(=C1)OC(=C(C2=O)OC)C3=CC=C(C=C3)O)O +16.813 draft_01362_00015 86278344 C[C@]12CC[C@@H](C([C@@H]1CC[C@@]3([C@@H]2C(=O)C=C4[C@]3(CC[C@@]5([C@H]4C[C@@](C[C@H]5O)(C)CO)C)C)C)(C)C)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)C(=O)O)O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)C(=O)O)O)O)O +17.445 draft_01362_00016 14187172 C[C@]12CC[C@](C[C@H]1C3=CC(=O)[C@@H]4[C@]5(CC[C@@H](C([C@@H]5CC[C@]4([C@@]3(CC2)C)C)(C)C)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)C(=O)O)O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)C(=O)O)O)O)O)C)(C)C(=O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O +17.755 draft_01362_00017 86278342 CC(=O)O[C@@H]1C[C@](C[C@@H]2[C@]1(CC[C@@]3(C2=CC(=O)[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@@H]([C@]5(C)CO)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)C(=O)O)O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)C(=O)O)O)O)O)C)C)C)C)(C)C(=O)O +18.996 draft_01362_00018 5280378 COC1=CC=C(C=C1)C2=COC3=C(C2=O)C=CC(=C3)O +19.784 draft_01362_00019 86278258 C[C@]12CC[C@@H](C([C@@H]1CC[C@@]3([C@@H]2C(=O)C=C4[C@]3(CC[C@@]5([C@H]4C[C@@]6(C[C@H]5OC6=O)C)C)C)C)(C)C)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)C(=O)O)O)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)C(=O)O)O)O)O +19.941 draft_01362_00020 25015742 COC1=CC(=CC2=C1C=C(C(=O)O2)C3=C(C=C(C=C3)O)O)O +20.726 draft_01362_00021 14891565 C[C@]12CC[C@](C[C@H]1C3=CC(=O)[C@@H]4[C@]5(CC[C@@H]([C@]([C@@H]5CC[C@]4([C@@]3(CC2)C)C)(C)CO)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)C(=O)O)O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)C(=O)O)O)O)O)C)(C)C(=O)O +20.88 draft_01362_00022 638278 C1=CC(=CC=C1/C=C/C(=O)C2=C(C=C(C=C2)O)O)O +21.93 draft_01362_00023 14982 C[C@]12CC[C@](C[C@H]1C3=CC(=O)[C@@H]4[C@]5(CC[C@@H](C([C@@H]5CC[C@]4([C@@]3(CC2)C)C)(C)C)O[C@@H]6[C@@H]([C@H]([C@@H]([C@H](O6)C(=O)O)O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)C(=O)O)O)O)O)C)(C)C(=O)O +22.349 draft_01362_00024 73157182 CC12CCC(CC1=C3C=CC4C5(CCC(C(C5CCC4(C3(CC2)C)C)(C)CO)OC6C(C(C(C(O6)C(=O)O)O)O)OC7C(C(C(C(O7)C(=O)O)O)O)O)C)(C)C(=O)O +22.479 draft_01362_00025 158471 C[C@]12CC[C@](C[C@@H]1C3=CC(=O)[C@@H]4[C@]5(CC[C@@H](C([C@@H]5CC[C@]4([C@@]3(CC2)C)C)(C)C)O[C@@H]6[C@@H]([C@H]([C@@H]([C@H](O6)C(=O)O)O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)C(=O)O)O)O)O)C)(C)C(=O)O +24.094 draft_01362_00026 5319013 CC(=CCC1=C(C=C(C(=C1OC)C2=COC3=C(C2=O)C=CC(=C3)O)O)OC)C +24.774 draft_01362_00027 133867 CC(=CCC1=C(C=CC(=C1)C2=C(C3=CC(=C(C=C3O2)OC)OC)O)O)C +24.946 draft_01362_00028 5315125 CC(=CCC1=C(C(=CC(=C1)C2=CC(=O)C3=C(C=C(C=C3O2)O)O)O)O)C +26.075 draft_01362_00029 5318585 CC(=CCC1=C(C=CC(=C1)C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O)O)C +26.299 draft_01362_00030 5318998 CC(C)(C=C)C1=C(C=C(C(=C1)/C=C/C(=O)C2=CC=C(C=C2)O)OC)O +26.901 draft_01362_00031 5481234 CC1(C=CC2=C(O1)C=CC(=C2O)C3=COC4=CC(=CC(=C4C3=O)O)O)C +27.211 draft_01362_00032 5320083 CC(=CCC1=C(C2=C(C=C1O)OC(=O)C3=C2OC4=C3C=CC(=C4)O)OC)C +28.082 draft_01362_00033 5481964 CC(=CCC1=C(C2=C(C=C1O)OC(=C(C2=O)O)C3=CC=C(C=C3)O)O)C +28.677 draft_01362_00034 480865 CC(=CCC1=C(C=CC(=C1O)[C@H]2CC3=C(C=C(C(=C3OC)CC=C(C)C)O)OC2)O)C +29.23 draft_01362_00035 3230 CC1(C2CCC3(C(C2(CCC1O)C)C(=O)C=C4C3(CCC5(C4CC(CC5)(C)C(=O)O)C)C)C)C diff --git a/raw_data/0407/0407_gradient.tsv b/raw_data/0407/0407_gradient.tsv new file mode 100644 index 000000000..5f7ea2acd --- /dev/null +++ b/raw_data/0407/0407_gradient.tsv @@ -0,0 +1,7 @@ +t [min] flow rate [ml/min] A [%] B [%] +0 0.28 100 0 +1 0.28 100 0 +3 0.28 90 10 +18 0.28 60 40 +21 0.28 0 100 +25.5 0.28 0 100 diff --git a/raw_data/0407/0407_info.tsv b/raw_data/0407/0407_info.tsv new file mode 100644 index 000000000..85793d99f --- /dev/null +++ b/raw_data/0407/0407_info.tsv @@ -0,0 +1,2 @@ +id url source comment authors name missing information mail +0407 10.1021/acs.jafc.0c00879 Submitted by Fangyuan Sun Panagiotis Arapitsas,Maurizio Ugliano,Matteo Marangon,Paola Piombino,Luca Rolle,Vincenzo Gerbi,Andrea Versari,Fulvio Mattivi ROASMI_33 diff --git a/raw_data/0407/0407_metadata.tsv b/raw_data/0407/0407_metadata.tsv new file mode 100644 index 000000000..4e01a7ed0 --- /dev/null +++ b/raw_data/0407/0407_metadata.tsv @@ -0,0 +1,2 @@ +id column.name column.usp.code column.length column.id column.particle.size column.temperature column.flowrate eluent.A.h2o eluent.A.meoh eluent.A.acn eluent.A.iproh eluent.A.acetone eluent.A.hex eluent.A.chcl3 eluent.A.ch2cl2 eluent.A.hept eluent.A.formic eluent.A.formic.unit eluent.A.acetic eluent.A.acetic.unit eluent.A.trifluoroacetic eluent.A.trifluoroacetic.unit eluent.A.phosphor eluent.A.phosphor.unit eluent.A.nh4ac eluent.A.nh4ac.unit eluent.A.nh4form eluent.A.nh4form.unit eluent.A.nh4carb eluent.A.nh4carb.unit eluent.A.nh4bicarb eluent.A.nh4bicarb.unit eluent.A.nh4f eluent.A.nh4f.unit eluent.A.nh4oh eluent.A.nh4oh.unit eluent.A.trieth eluent.A.trieth.unit eluent.A.triprop eluent.A.triprop.unit eluent.A.tribut eluent.A.tribut.unit eluent.A.nndimethylhex eluent.A.nndimethylhex.unit eluent.A.medronic eluent.A.medronic.unit eluent.A.pH eluent.B.h2o eluent.B.meoh eluent.B.acn eluent.B.iproh eluent.B.acetone eluent.B.hex eluent.B.chcl3 eluent.B.ch2cl2 eluent.B.hept eluent.B.formic eluent.B.formic.unit eluent.B.acetic eluent.B.acetic.unit eluent.B.trifluoroacetic eluent.B.trifluoroacetic.unit eluent.B.phosphor eluent.B.phosphor.unit eluent.B.nh4ac eluent.B.nh4ac.unit eluent.B.nh4form eluent.B.nh4form.unit eluent.B.nh4carb eluent.B.nh4carb.unit eluent.B.nh4bicarb eluent.B.nh4bicarb.unit eluent.B.nh4f eluent.B.nh4f.unit eluent.B.nh4oh eluent.B.nh4oh.unit eluent.B.trieth eluent.B.trieth.unit eluent.B.triprop eluent.B.triprop.unit eluent.B.tribut eluent.B.tribut.unit eluent.B.nndimethylhex eluent.B.nndimethylhex.unit eluent.B.medronic eluent.B.medronic.unit eluent.B.pH eluent.C.h2o eluent.C.meoh eluent.C.acn eluent.C.iproh eluent.C.acetone eluent.C.hex eluent.C.chcl3 eluent.C.ch2cl2 eluent.C.hept eluent.C.formic eluent.C.formic.unit eluent.C.acetic eluent.C.acetic.unit eluent.C.trifluoroacetic eluent.C.trifluoroacetic.unit eluent.C.phosphor eluent.C.phosphor.unit eluent.C.nh4ac eluent.C.nh4ac.unit eluent.C.nh4form eluent.C.nh4form.unit eluent.C.nh4carb eluent.C.nh4carb.unit eluent.C.nh4bicarb eluent.C.nh4bicarb.unit eluent.C.nh4f eluent.C.nh4f.unit eluent.C.nh4oh eluent.C.nh4oh.unit eluent.C.trieth eluent.C.trieth.unit eluent.C.triprop eluent.C.triprop.unit eluent.C.tribut eluent.C.tribut.unit eluent.C.nndimethylhex eluent.C.nndimethylhex.unit eluent.C.medronic eluent.C.medronic.unit eluent.C.pH eluent.D.h2o eluent.D.meoh eluent.D.acn eluent.D.iproh eluent.D.acetone eluent.D.hex eluent.D.chcl3 eluent.D.ch2cl2 eluent.D.hept eluent.D.formic eluent.D.formic.unit eluent.D.acetic eluent.D.acetic.unit eluent.D.trifluoroacetic eluent.D.trifluoroacetic.unit eluent.D.phosphor eluent.D.phosphor.unit eluent.D.nh4ac eluent.D.nh4ac.unit eluent.D.nh4form eluent.D.nh4form.unit eluent.D.nh4carb eluent.D.nh4carb.unit eluent.D.nh4bicarb eluent.D.nh4bicarb.unit eluent.D.nh4f eluent.D.nh4f.unit eluent.D.nh4oh eluent.D.nh4oh.unit eluent.D.trieth eluent.D.trieth.unit eluent.D.triprop eluent.D.triprop.unit eluent.D.tribut eluent.D.tribut.unit eluent.D.nndimethylhex eluent.D.nndimethylhex.unit eluent.D.medronic eluent.D.medronic.unit eluent.D.pH gradient.start.A gradient.start.B gradient.start.C gradient.start.D gradient.end.A gradient.end.B gradient.end.C gradient.end.D eluent.A.h2o.unit eluent.A.meoh.unit eluent.B.h2o.unit eluent.B.meoh.unit +0407 Waters ACQUITY UPLC HSS T3 L1 150.0 2.1 1.8 40.0 0.28 100 0 0 0 0 0 0 0 0 0.1 % 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 100 0 0 0 0 0 0 0 0.1 % 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 100.0 0.0 0 0 0.0 100.0 0 0 % % % % diff --git a/raw_data/0407/0407_metadata.yaml b/raw_data/0407/0407_metadata.yaml new file mode 100644 index 000000000..a75ac5c47 --- /dev/null +++ b/raw_data/0407/0407_metadata.yaml @@ -0,0 +1,30 @@ +column: + name: Waters ACQUITY UPLC HSS T3 + id: 2.1 + temperature: 40 + flowrate: 0.28 + usp.code: L1 + length: 150 + particle.size: '1.8' +eluent: + A: + h2o: + value: 100 + unit: '%' + meoh: + value: 0 + unit: '%' + formic: + value: 0.1 + unit: '%' + B: + h2o: + value: 0 + unit: '%' + meoh: + value: 100 + unit: '%' + formic: + value: 0.1 + unit: '%' +id: '0407' diff --git a/raw_data/0407/0407_rtdata.tsv b/raw_data/0407/0407_rtdata.tsv new file mode 100644 index 000000000..7559c4d77 --- /dev/null +++ b/raw_data/0407/0407_rtdata.tsv @@ -0,0 +1,71 @@ +id name formula rt pubchem.cid pubchem.smiles.isomeric pubchem.smiles.canonical pubchem.inchi pubchem.inchikey id.chebi id.hmdb id.lipidmaps id.kegg comment +0407_00001 1.2 232 NC(CCCNC(N)=N)C(O)=O C(CC(C(=O)O)N)CN=C(N)N +0407_00002 1.49 614 OC(=O)C1CCCN1 C1CC(NC1)C(=O)O +0407_00003 2.07 1182 CC(C)C(N)C(O)=O CC(C)C(C(=O)O)N +0407_00004 2.46 124886 N[C@@H](CCC(=O)N[C@@H](CS)C(=O)NCC(=O)O)C(=O)O +0407_00005 3.94 1188 C1=NC2=C(N1)C(=O)NC(=O)N2 C1=NC2=C(N1)C(=O)NC(=O)N2 +0407_00006 4.05 1153 NC(Cc1ccc(O)cc1)C(O)=O C1=CC(=CC=C1CC(C(=O)O)N)O +0407_00007 4.21 857 CC(C)CC(N)C(O)=O CC(C)CC(C(=O)O)N +0407_00008 5.95 994 NC(Cc1ccccc1)C(O)=O C1=CC=C(C=C1)CC(C(=O)O)N +0407_00009 6.46 65084 O[C@H]1Cc2c(O)cc(O)cc2O[C@@H]1c1cc(O)c(O)c(O)c1 +0407_00010 6.83 370 OC(=O)c1cc(O)c(O)c(O)c1 C1=C(C=C(C(=C1O)O)O)C(=O)O +0407_00011 7.04 988 CC(C)(CO)C(O)C(=O)NCCC(O)=O CC(C)(CO)C(C(=O)NCCC(=O)O)O +0407_00012 7.71 6440397 C1=CC(=C(C=C1/C=C/C(=O)O[C@H]([C@H](C(=O)O)O)C(=O)O)O)O +0407_00013 8.12 146798 O[C@H]1Cc2c(O)cc(O)c([C@H]3[C@H](O)[C@H](Oc4cc(O)cc(O)c34)c3ccc(O)c(O)c3)c2O[C@@H]1c1ccc(O)c(O)c1 +0407_00014 8.26 1148 NC(Cc1c[nH]c2ccccc12)C(O)=O C1=CC=C2C(=C1)C(=CN2)CC(C(=O)O)N +0407_00015 8.34 124025 O[C@@H]1Cc2c(O)cc3O[C@@]4(Oc5cc(O)cc(O)c5[C@@H]([C@H]4O)c3c2O[C@@H]1c1ccc(O)c(O)c1)c1ccc(O)c(O)c1 +0407_00016 8.35 11250133 O[C@H]1Cc2c(O)cc(O)c([C@@H]3[C@@H](O)[C@H](Oc4cc(O)cc(O)c34)c3ccc(O)c(O)c3)c2O[C@@H]1c1ccc(O)c(O)c1 +0407_00017 9.29 72551452 O[C@H]([C@H](OC(=O)\C=C/c1ccc(O)cc1)C(O)=O)C(O)=O +0407_00018 9.39 147299 O[C@@H]1Cc2c(O)cc(O)c([C@H]3[C@H](O)[C@H](Oc4cc(O)cc(O)c34)c3ccc(O)c(O)c3)c2O[C@@H]1c1ccc(O)c(O)c1 +0407_00019 9.4 72277 O[C@@H]1Cc2c(O)cc(O)cc2O[C@@H]1c1cc(O)c(O)c(O)c1 +0407_00020 9.62 1203 C1(C=2C=C(C(O)=CC2)O)OC=3C(=C(C=C(C3)O)O)CC1O C1C(C(OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)O +0407_00021 9.66 72551455 O[C@H]([C@H](OC(=O)\C=C\c1ccc(O)cc1)C(O)=O)C(O)=O +0407_00022 10.51 146026570 C1=CC=C2C(=C1)C(CCO)=C(N2)S(O)(=O)=O C1=CC=C2C(=C1)C(=C(N2)S(=O)(=O)O)CCO +0407_00023 10.57 122738 O[C@@H]1Cc2c(O)cc(O)c([C@@H]3[C@@H](O)[C@H](Oc4cc(O)cc(O)c34)c3ccc(O)c(O)c3)c2O[C@@H]1c1ccc(O)c(O)c1 +0407_00024 10.89 69501207 C(C(C(=O)O)O)(OC(C=CC=1C=CC(=C(C1)OC)O)=O)C(=O)O COC1=C(C=CC(=C1)C=CC(=O)OC(C(C(=O)O)O)C(=O)O)O +0407_00025 11.27 443650 OC[C@H]1O[C@@H](Oc2cc3c(O)cc(O)cc3[o+]c2-c2cc(O)c(O)c(O)c2)[C@H](O)[C@@H](O)[C@@H]1O +0407_00026 11.74 2518 OC(=O)C=Cc1ccc(O)c(O)c1 C1=CC(=C(C=C1C=CC(=O)O)O)O +0407_00027 12.59 72276 [H][C@@]1(Oc2cc(O)cc(O)c2C[C@H]1O)c1ccc(O)c(O)c1 +0407_00028 13.35 443651 COc1cc(cc(O)c1O)-c1[o+]c2cc(O)cc(O)c2cc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O +0407_00029 14.2 13250 CCOC(=O)c1cc(O)c(O)c(O)c1 CCOC(=O)C1=CC(=C(C(=C1)O)O)O +0407_00030 14.43 107905 Oc1cc(O)c2C[C@@H](OC(=O)c3cc(O)c(O)c(O)c3)[C@H](Oc2c1)c1ccc(O)c(O)c1 +0407_00031 14.55 443654 COc1cc(ccc1O)-c1[o+]c2cc(O)cc(O)c2cc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O +0407_00032 14.6 493570 Cc1cc2nc3c(nc(=O)[nH]c3=O)n(C[C@H](O)[C@H](O)[C@H](O)CO)c2cc1C +0407_00033 14.79 443652 COc1cc(cc(OC)c1O)-c1[o+]c2cc(O)cc(O)c2cc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O +0407_00034 15.18 65064 Oc1cc(O)c2C[C@@H](OC(=O)c3cc(O)c(O)c(O)c3)[C@H](Oc2c1)c1cc(O)c(O)c(O)c1 +0407_00035 15.34 92904 OC(Cc1c[nH]c2ccccc12)C(O)=O C1=CC=C2C(=C1)C(=CN2)CC(C(=O)O)O +0407_00036 15.77 5281718 OC[C@H]1O[C@@H](Oc2cc(O)cc(\C=C\c3ccc(O)cc3)c2)[C@H](O)[C@@H](O)[C@@H]1O +0407_00037 16.57 44259442 C1=C(C=C(C(=C1O)O)O)C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O[C@H]4C(C([C@@H]([C@H](O4)C(=O)O)O)O)O +0407_00038 16.87 15385440 CC(=O)OC[C@H]1O[C@@H](Oc2cc3c(O)cc(O)cc3[o+]c2-c2cc(O)c(O)c(O)c2)[C@H](O)[C@@H](O)[C@@H]1O +0407_00039 16.98 44259426 C1=C(C=C(C(=C1O)O)O)C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O[C@H]4C(C([C@@H]([C@H](O4)CO)O)O)O +0407_00040 17.74 44195285 O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)[C@@H]1OC=2C3=C4C(OC2C5=CC(OC)=C(O)C(OC)=C5)=CC(=[OH+])C=C4OC=C3)CO +0407_00041 18.14 15714477 OC=1C=C(O)C=C2C1C=C(O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)COC(C)=O)O)O)O)C(=[O+]2)C4=CC=C(O)C(=C4)O +0407_00042 18.4 44256961 O1C([C@@H](O)C(O)C(O)[C@@H]1OC=2C(=[O+]C=3C(C2)=C(O)C=C(O)C3)C=4C=C(OC)C(O)=C(O)C4)COC(=O)C +0407_00043 18.55 122850 O[C@@H]1[C@H](Oc2cc(O)cc(O)c2C1=O)c1ccc(O)cc1 +0407_00044 18.64 135430431 O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)[C@@H]1OC=2C3=C4C(OC2C5=CC(OC)=C(O)C(OC)=C5)=CC(=[OH+])C=C4OC(O)=C3C=O)CO +0407_00045 18.97 131750813 C=1C(=CC(=C2C1OC(C(C2=O)O)C3=CC(=C(C=C3)O)OC4C(C(C(C(O4)C(O)=O)O)O)O)O)O C1=CC(=C(C=C1C2C(C(=O)C3=C(C=C(C=C3O2)O)O)O)OC4C(C(C(C(O4)C(=O)O)O)O)O)O +0407_00046 19.06 5280804 OC[C@H]1O[C@@H](Oc2c(oc3cc(O)cc(O)c3c2=O)-c2ccc(O)c(O)c2)[C@H](O)[C@@H](O)[C@@H]1O +0407_00047 19.41 5281643 OC[C@H]1O[C@@H](Oc2c(oc3cc(O)cc(O)c3c2=O)-c2ccc(O)c(O)c2)[C@H](O)[C@@H](O)[C@H]1O +0407_00048 19.53 72193652 COc1cc(ccc1O)-c1[o+]c2cc(O)cc(O)c2cc1O[C@@H]1O[C@H](COC(C)=O)[C@@H](O)[C@H](O)[C@H]1O +0407_00049 19.59 72193646 COc1cc(cc(OC)c1O)-c1[o+]c2cc(O)cc(O)c2cc1O[C@@H]1O[C@H](COC(C)=O)[C@@H](O)[C@H](O)[C@H]1O +0407_00050 19.61 10178463 OC[C@H]1O[C@@H](Oc2cc(O)cc(\C=C/c3ccc(O)cc3)c2)[C@H](O)[C@@H](O)[C@@H]1O +0407_00051 19.65 44259475 O1[C@@H]([C@@H](O)C(O)C(O)[C@H]1OC2=C(OC=3C(C2=O)=C(O)C=C(O)C3)C=4C=C(OC)C(O)=C(O)C4)CO +0407_00052 19.84 5281855 Oc1cc2c3c(oc(=O)c4cc(O)c(O)c(oc2=O)c34)c1O C1=C2C3=C(C(=C1O)O)OC(=O)C4=CC(=C(C(=C43)OC2=O)O)O +0407_00053 20.01 15922818 O[C@@H]1[C@@H](COC(=O)\C=C\c2ccc(O)cc2)O[C@@H](Oc2cc3c(O)cc(O)cc3[o+]c2-c2cc(O)c(O)c(O)c2)[C@H](O)[C@H]1O +0407_00054 20.13 5281672 Oc1cc(O)c2c(c1)oc(-c1cc(O)c(O)c(O)c1)c(O)c2=O C1=C(C=C(C(=C1O)O)O)C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O +0407_00055 20.19 5318759 C1=CC(=CC=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)O)O +0407_00056 20.19 72193656 COC1=CC(=CC(=C1O)O)C2=[O+]C3=CC(=CC(=C3C=C2O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)COC(=O)/C=C/C5=CC=C(C=C5)O)O)O)O)O)O +0407_00057 20.22 5282102 C1(=C(C(C2=C(C=C(C=C2O1)O)O)=O)O[C@H]3[C@H](O)[C@H]([C@@H]([C@@H](CO)O3)O)O)C=4C=CC(O)=CC4 +0407_00058 20.22 101429462 C1=CC(=CC=C1C=CC(=[OH+])OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=C(OC4=CC(=O)C=C(C4=C3)O)C5=CC(=C(C=C5)O)O)O)O)O)O +0407_00059 20.29 5318645 COc1cc(ccc1O)-c1oc2cc(O)cc(O)c2c(=O)c1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O +0407_00060 20.34 71308234 COC1=CC(=CC(=C1O)OC)C2=[O+]C3=CC(=CC(=C3C=C2O[C@@H]4[C@H]([C@@H]([C@H]([C@@H](O4)COC(=O)/C=C/C5=CC=C(C=C5)O)O)O)O)O)O +0407_00061 20.35 44259492 O1[C@@H]([C@@H](O)C(O)C(O)[C@H]1OC2=C(OC=3C(C2=O)=C(O)C=C(O)C3)C4=CC(OC)=C(O)C(OC)=C4)CO +0407_00062 20.35 72193654 COC1=C(C=CC(=C1)C2=[O+]C3=CC(=CC(=C3C=C2O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)COC(=O)/C=C/C5=CC=C(C=C5)O)O)O)O)O)O)O +0407_00063 20.4 1548910 Oc1ccc(cc1)\C=C/c1cc(O)cc(O)c1 +0407_00064 20.62 643732 CC(\C=C\[C@]1(O)C(C)=CC(=O)CC1(C)C)=C\C(O)=O +0407_00065 20.69 5317238 C=1(C=CC(=C(C1)O)O)/C=C/C(OCC)=O +0407_00066 20.78 5280343 Oc1cc(O)c2c(c1)oc(-c1ccc(O)c(O)c1)c(O)c2=O C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O)O)O +0407_00067 20.88 5282154 COc1cc(cc(O)c1O)-c1oc2cc(O)cc(O)c2c(=O)c1O COC1=CC(=CC(=C1O)O)C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O +0407_00068 21.17 5280863 Oc1ccc(cc1)-c1oc2cc(O)cc(O)c2c(=O)c1O C1=CC(=CC=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O)O +0407_00069 21.22 5281654 COc1cc(ccc1O)-c1oc2cc(O)cc(O)c2c(=O)c1O COC1=C(C=CC(=C1)C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O)O +0407_00070 21.27 5281953 COc1cc(cc(OC)c1O)-c1oc2cc(O)cc(O)c2c(=O)c1O COC1=CC(=CC(=C1O)OC)C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O diff --git a/raw_data/0407/0407_rtdata.tsv.old b/raw_data/0407/0407_rtdata.tsv.old new file mode 100644 index 000000000..2e713120e --- /dev/null +++ b/raw_data/0407/0407_rtdata.tsv.old @@ -0,0 +1,71 @@ +rt comment id pubchem.cid pubchem.smiles.isomeric +1.2 draft_01362_00001 232 NC(CCCNC(N)=N)C(O)=O +1.49 draft_01362_00002 614 OC(=O)C1CCCN1 +2.07 draft_01362_00003 1182 CC(C)C(N)C(O)=O +2.46 draft_01362_00004 124886 N[C@@H](CCC(=O)N[C@@H](CS)C(=O)NCC(=O)O)C(=O)O +3.94 draft_01362_00005 1188 C1=NC2=C(N1)C(=O)NC(=O)N2 +4.05 draft_01362_00006 1153 NC(Cc1ccc(O)cc1)C(O)=O +4.21 draft_01362_00007 857 CC(C)CC(N)C(O)=O +5.95 draft_01362_00008 994 NC(Cc1ccccc1)C(O)=O +6.46 draft_01362_00009 65084 O[C@H]1Cc2c(O)cc(O)cc2O[C@@H]1c1cc(O)c(O)c(O)c1 +6.83 draft_01362_00010 370 OC(=O)c1cc(O)c(O)c(O)c1 +7.04 draft_01362_00011 988 CC(C)(CO)C(O)C(=O)NCCC(O)=O +7.71 draft_01362_00012 6440397 C1=CC(=C(C=C1/C=C/C(=O)O[C@H]([C@H](C(=O)O)O)C(=O)O)O)O +8.12 draft_01362_00013 146798 O[C@H]1Cc2c(O)cc(O)c([C@H]3[C@H](O)[C@H](Oc4cc(O)cc(O)c34)c3ccc(O)c(O)c3)c2O[C@@H]1c1ccc(O)c(O)c1 +8.26 draft_01362_00014 1148 NC(Cc1c[nH]c2ccccc12)C(O)=O +8.34 draft_01362_00015 124025 O[C@@H]1Cc2c(O)cc3O[C@@]4(Oc5cc(O)cc(O)c5[C@@H]([C@H]4O)c3c2O[C@@H]1c1ccc(O)c(O)c1)c1ccc(O)c(O)c1 +8.35 draft_01362_00016 11250133 O[C@H]1Cc2c(O)cc(O)c([C@@H]3[C@@H](O)[C@H](Oc4cc(O)cc(O)c34)c3ccc(O)c(O)c3)c2O[C@@H]1c1ccc(O)c(O)c1 +9.29 draft_01362_00017 72551452 O[C@H]([C@H](OC(=O)\C=C/c1ccc(O)cc1)C(O)=O)C(O)=O +9.39 draft_01362_00018 147299 O[C@@H]1Cc2c(O)cc(O)c([C@H]3[C@H](O)[C@H](Oc4cc(O)cc(O)c34)c3ccc(O)c(O)c3)c2O[C@@H]1c1ccc(O)c(O)c1 +9.4 draft_01362_00019 72277 O[C@@H]1Cc2c(O)cc(O)cc2O[C@@H]1c1cc(O)c(O)c(O)c1 +9.62 draft_01362_00020 1203 C1(C=2C=C(C(O)=CC2)O)OC=3C(=C(C=C(C3)O)O)CC1O +9.66 draft_01362_00021 72551455 O[C@H]([C@H](OC(=O)\C=C\c1ccc(O)cc1)C(O)=O)C(O)=O +10.51 draft_01362_00022 146026570 C1=CC=C2C(=C1)C(CCO)=C(N2)S(O)(=O)=O +10.57 draft_01362_00023 122738 O[C@@H]1Cc2c(O)cc(O)c([C@@H]3[C@@H](O)[C@H](Oc4cc(O)cc(O)c34)c3ccc(O)c(O)c3)c2O[C@@H]1c1ccc(O)c(O)c1 +10.89 draft_01362_00024 69501207 C(C(C(=O)O)O)(OC(C=CC=1C=CC(=C(C1)OC)O)=O)C(=O)O +11.27 draft_01362_00025 443650 OC[C@H]1O[C@@H](Oc2cc3c(O)cc(O)cc3[o+]c2-c2cc(O)c(O)c(O)c2)[C@H](O)[C@@H](O)[C@@H]1O +11.74 draft_01362_00026 2518 OC(=O)C=Cc1ccc(O)c(O)c1 +12.59 draft_01362_00027 72276 [H][C@@]1(Oc2cc(O)cc(O)c2C[C@H]1O)c1ccc(O)c(O)c1 +13.35 draft_01362_00028 443651 COc1cc(cc(O)c1O)-c1[o+]c2cc(O)cc(O)c2cc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O +14.2 draft_01362_00029 13250 CCOC(=O)c1cc(O)c(O)c(O)c1 +14.43 draft_01362_00030 107905 Oc1cc(O)c2C[C@@H](OC(=O)c3cc(O)c(O)c(O)c3)[C@H](Oc2c1)c1ccc(O)c(O)c1 +14.55 draft_01362_00031 443654 COc1cc(ccc1O)-c1[o+]c2cc(O)cc(O)c2cc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O +14.6 draft_01362_00032 493570 Cc1cc2nc3c(nc(=O)[nH]c3=O)n(C[C@H](O)[C@H](O)[C@H](O)CO)c2cc1C +14.79 draft_01362_00033 443652 COc1cc(cc(OC)c1O)-c1[o+]c2cc(O)cc(O)c2cc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O +15.18 draft_01362_00034 65064 Oc1cc(O)c2C[C@@H](OC(=O)c3cc(O)c(O)c(O)c3)[C@H](Oc2c1)c1cc(O)c(O)c(O)c1 +15.34 draft_01362_00035 92904 OC(Cc1c[nH]c2ccccc12)C(O)=O +15.77 draft_01362_00036 5281718 OC[C@H]1O[C@@H](Oc2cc(O)cc(\C=C\c3ccc(O)cc3)c2)[C@H](O)[C@@H](O)[C@@H]1O +16.57 draft_01362_00037 44259442 C1=C(C=C(C(=C1O)O)O)C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O[C@H]4C(C([C@@H]([C@H](O4)C(=O)O)O)O)O +16.87 draft_01362_00038 15385440 CC(=O)OC[C@H]1O[C@@H](Oc2cc3c(O)cc(O)cc3[o+]c2-c2cc(O)c(O)c(O)c2)[C@H](O)[C@@H](O)[C@@H]1O +16.98 draft_01362_00039 44259426 C1=C(C=C(C(=C1O)O)O)C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O[C@H]4C(C([C@@H]([C@H](O4)CO)O)O)O +17.74 draft_01362_00040 44195285 O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)[C@@H]1OC=2C3=C4C(OC2C5=CC(OC)=C(O)C(OC)=C5)=CC(=[OH+])C=C4OC=C3)CO +18.14 draft_01362_00041 15714477 OC=1C=C(O)C=C2C1C=C(O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)COC(C)=O)O)O)O)C(=[O+]2)C4=CC=C(O)C(=C4)O +18.4 draft_01362_00042 44256961 O1C([C@@H](O)C(O)C(O)[C@@H]1OC=2C(=[O+]C=3C(C2)=C(O)C=C(O)C3)C=4C=C(OC)C(O)=C(O)C4)COC(=O)C +18.55 draft_01362_00043 122850 O[C@@H]1[C@H](Oc2cc(O)cc(O)c2C1=O)c1ccc(O)cc1 +18.64 draft_01362_00044 135430431 O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)[C@@H]1OC=2C3=C4C(OC2C5=CC(OC)=C(O)C(OC)=C5)=CC(=[OH+])C=C4OC(O)=C3C=O)CO +18.97 draft_01362_00045 131750813 C=1C(=CC(=C2C1OC(C(C2=O)O)C3=CC(=C(C=C3)O)OC4C(C(C(C(O4)C(O)=O)O)O)O)O)O +19.06 draft_01362_00046 5280804 OC[C@H]1O[C@@H](Oc2c(oc3cc(O)cc(O)c3c2=O)-c2ccc(O)c(O)c2)[C@H](O)[C@@H](O)[C@@H]1O +19.41 draft_01362_00047 5281643 OC[C@H]1O[C@@H](Oc2c(oc3cc(O)cc(O)c3c2=O)-c2ccc(O)c(O)c2)[C@H](O)[C@@H](O)[C@H]1O +19.53 draft_01362_00048 72193652 COc1cc(ccc1O)-c1[o+]c2cc(O)cc(O)c2cc1O[C@@H]1O[C@H](COC(C)=O)[C@@H](O)[C@H](O)[C@H]1O +19.59 draft_01362_00049 72193646 COc1cc(cc(OC)c1O)-c1[o+]c2cc(O)cc(O)c2cc1O[C@@H]1O[C@H](COC(C)=O)[C@@H](O)[C@H](O)[C@H]1O +19.61 draft_01362_00050 10178463 OC[C@H]1O[C@@H](Oc2cc(O)cc(\C=C/c3ccc(O)cc3)c2)[C@H](O)[C@@H](O)[C@@H]1O +19.65 draft_01362_00051 44259475 O1[C@@H]([C@@H](O)C(O)C(O)[C@H]1OC2=C(OC=3C(C2=O)=C(O)C=C(O)C3)C=4C=C(OC)C(O)=C(O)C4)CO +19.84 draft_01362_00052 5281855 Oc1cc2c3c(oc(=O)c4cc(O)c(O)c(oc2=O)c34)c1O +20.01 draft_01362_00053 15922818 O[C@@H]1[C@@H](COC(=O)\C=C\c2ccc(O)cc2)O[C@@H](Oc2cc3c(O)cc(O)cc3[o+]c2-c2cc(O)c(O)c(O)c2)[C@H](O)[C@H]1O +20.13 draft_01362_00054 5281672 Oc1cc(O)c2c(c1)oc(-c1cc(O)c(O)c(O)c1)c(O)c2=O +20.19 draft_01362_00055 5318759 C1=CC(=CC=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)O)O +20.19 draft_01362_00056 72193656 COC1=CC(=CC(=C1O)O)C2=[O+]C3=CC(=CC(=C3C=C2O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)COC(=O)/C=C/C5=CC=C(C=C5)O)O)O)O)O)O +20.22 draft_01362_00057 5282102 C1(=C(C(C2=C(C=C(C=C2O1)O)O)=O)O[C@H]3[C@H](O)[C@H]([C@@H]([C@@H](CO)O3)O)O)C=4C=CC(O)=CC4 +20.22 draft_01362_00058 101429462 C1=CC(=CC=C1C=CC(=[OH+])OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=C(OC4=CC(=O)C=C(C4=C3)O)C5=CC(=C(C=C5)O)O)O)O)O)O +20.29 draft_01362_00059 5318645 COc1cc(ccc1O)-c1oc2cc(O)cc(O)c2c(=O)c1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O +20.34 draft_01362_00060 71308234 COC1=CC(=CC(=C1O)OC)C2=[O+]C3=CC(=CC(=C3C=C2O[C@@H]4[C@H]([C@@H]([C@H]([C@@H](O4)COC(=O)/C=C/C5=CC=C(C=C5)O)O)O)O)O)O +20.35 draft_01362_00061 44259492 O1[C@@H]([C@@H](O)C(O)C(O)[C@H]1OC2=C(OC=3C(C2=O)=C(O)C=C(O)C3)C4=CC(OC)=C(O)C(OC)=C4)CO +20.35 draft_01362_00062 72193654 COC1=C(C=CC(=C1)C2=[O+]C3=CC(=CC(=C3C=C2O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)COC(=O)/C=C/C5=CC=C(C=C5)O)O)O)O)O)O)O +20.4 draft_01362_00063 1548910 Oc1ccc(cc1)\C=C/c1cc(O)cc(O)c1 +20.62 draft_01362_00064 643732 CC(\C=C\[C@]1(O)C(C)=CC(=O)CC1(C)C)=C\C(O)=O +20.69 draft_01362_00065 5317238 C=1(C=CC(=C(C1)O)O)/C=C/C(OCC)=O +20.78 draft_01362_00066 5280343 Oc1cc(O)c2c(c1)oc(-c1ccc(O)c(O)c1)c(O)c2=O +20.88 draft_01362_00067 5282154 COc1cc(cc(O)c1O)-c1oc2cc(O)cc(O)c2c(=O)c1O +21.17 draft_01362_00068 5280863 Oc1ccc(cc1)-c1oc2cc(O)cc(O)c2c(=O)c1O +21.22 draft_01362_00069 5281654 COc1cc(ccc1O)-c1oc2cc(O)cc(O)c2c(=O)c1O +21.27 draft_01362_00070 5281953 COc1cc(cc(OC)c1O)-c1oc2cc(O)cc(O)c2c(=O)c1O diff --git a/raw_data/0408/0408_gradient.tsv b/raw_data/0408/0408_gradient.tsv new file mode 100644 index 000000000..3dfd93b8b --- /dev/null +++ b/raw_data/0408/0408_gradient.tsv @@ -0,0 +1,5 @@ +t [min] flow rate [ml/min] A [%] B [%] +0 -1 95 5 +1 -1 95 5 +16 -1 5 95 +18 -1 5 95 diff --git a/raw_data/0408/0408_info.tsv b/raw_data/0408/0408_info.tsv new file mode 100644 index 000000000..21d05ba14 --- /dev/null +++ b/raw_data/0408/0408_info.tsv @@ -0,0 +1,2 @@ +id url source comment authors name missing information mail +0408 10.1007/s00216-013-6954-6 Submitted by Fangyuan Sun Stanstrup, J., Gerlich, M., Dragsted, L.O. et al ROASMI_43 column temperature and flowrate diff --git a/raw_data/0408/0408_metadata.tsv b/raw_data/0408/0408_metadata.tsv new file mode 100644 index 000000000..ac573f2f8 --- /dev/null +++ b/raw_data/0408/0408_metadata.tsv @@ -0,0 +1,2 @@ +id column.name column.usp.code column.length column.id column.particle.size column.temperature column.flowrate eluent.A.h2o eluent.A.meoh eluent.A.acn eluent.A.iproh eluent.A.acetone eluent.A.hex eluent.A.chcl3 eluent.A.ch2cl2 eluent.A.hept eluent.A.formic eluent.A.formic.unit eluent.A.acetic eluent.A.acetic.unit eluent.A.trifluoroacetic eluent.A.trifluoroacetic.unit eluent.A.phosphor eluent.A.phosphor.unit eluent.A.nh4ac eluent.A.nh4ac.unit eluent.A.nh4form eluent.A.nh4form.unit eluent.A.nh4carb eluent.A.nh4carb.unit eluent.A.nh4bicarb eluent.A.nh4bicarb.unit eluent.A.nh4f eluent.A.nh4f.unit eluent.A.nh4oh eluent.A.nh4oh.unit eluent.A.trieth eluent.A.trieth.unit eluent.A.triprop eluent.A.triprop.unit eluent.A.tribut eluent.A.tribut.unit eluent.A.nndimethylhex eluent.A.nndimethylhex.unit eluent.A.medronic eluent.A.medronic.unit eluent.A.pH eluent.B.h2o eluent.B.meoh eluent.B.acn eluent.B.iproh eluent.B.acetone eluent.B.hex eluent.B.chcl3 eluent.B.ch2cl2 eluent.B.hept eluent.B.formic eluent.B.formic.unit eluent.B.acetic eluent.B.acetic.unit eluent.B.trifluoroacetic eluent.B.trifluoroacetic.unit eluent.B.phosphor eluent.B.phosphor.unit eluent.B.nh4ac eluent.B.nh4ac.unit eluent.B.nh4form eluent.B.nh4form.unit eluent.B.nh4carb eluent.B.nh4carb.unit eluent.B.nh4bicarb eluent.B.nh4bicarb.unit eluent.B.nh4f eluent.B.nh4f.unit eluent.B.nh4oh eluent.B.nh4oh.unit eluent.B.trieth eluent.B.trieth.unit eluent.B.triprop eluent.B.triprop.unit eluent.B.tribut eluent.B.tribut.unit eluent.B.nndimethylhex eluent.B.nndimethylhex.unit eluent.B.medronic eluent.B.medronic.unit eluent.B.pH eluent.C.h2o eluent.C.meoh eluent.C.acn eluent.C.iproh eluent.C.acetone eluent.C.hex eluent.C.chcl3 eluent.C.ch2cl2 eluent.C.hept eluent.C.formic eluent.C.formic.unit eluent.C.acetic eluent.C.acetic.unit eluent.C.trifluoroacetic eluent.C.trifluoroacetic.unit eluent.C.phosphor eluent.C.phosphor.unit eluent.C.nh4ac eluent.C.nh4ac.unit eluent.C.nh4form eluent.C.nh4form.unit eluent.C.nh4carb eluent.C.nh4carb.unit eluent.C.nh4bicarb eluent.C.nh4bicarb.unit eluent.C.nh4f eluent.C.nh4f.unit eluent.C.nh4oh eluent.C.nh4oh.unit eluent.C.trieth eluent.C.trieth.unit eluent.C.triprop eluent.C.triprop.unit eluent.C.tribut eluent.C.tribut.unit eluent.C.nndimethylhex eluent.C.nndimethylhex.unit eluent.C.medronic eluent.C.medronic.unit eluent.C.pH eluent.D.h2o eluent.D.meoh eluent.D.acn eluent.D.iproh eluent.D.acetone eluent.D.hex eluent.D.chcl3 eluent.D.ch2cl2 eluent.D.hept eluent.D.formic eluent.D.formic.unit eluent.D.acetic eluent.D.acetic.unit eluent.D.trifluoroacetic eluent.D.trifluoroacetic.unit eluent.D.phosphor eluent.D.phosphor.unit eluent.D.nh4ac eluent.D.nh4ac.unit eluent.D.nh4form eluent.D.nh4form.unit eluent.D.nh4carb eluent.D.nh4carb.unit eluent.D.nh4bicarb eluent.D.nh4bicarb.unit eluent.D.nh4f eluent.D.nh4f.unit eluent.D.nh4oh eluent.D.nh4oh.unit eluent.D.trieth eluent.D.trieth.unit eluent.D.triprop eluent.D.triprop.unit eluent.D.tribut eluent.D.tribut.unit eluent.D.nndimethylhex eluent.D.nndimethylhex.unit eluent.D.medronic eluent.D.medronic.unit eluent.D.pH gradient.start.A gradient.start.B gradient.start.C gradient.start.D gradient.end.A gradient.end.B gradient.end.C gradient.end.D eluent.A.h2o.unit eluent.A.acn.unit eluent.B.h2o.unit eluent.B.acn.unit +0408 Waters ACQUITY UPLC HSS T3 L1 150.0 2.1 1.8 100 0 0 0 0 0 0 0 0 0.1 % 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 100 0 0 0 0 0 0 0.1 % 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 95 5 0 0 5 95 0 0 % % % % diff --git a/raw_data/0408/0408_metadata.yaml b/raw_data/0408/0408_metadata.yaml new file mode 100644 index 000000000..97c5c0793 --- /dev/null +++ b/raw_data/0408/0408_metadata.yaml @@ -0,0 +1,28 @@ +column: + name: Waters ACQUITY UPLC HSS T3 + id: 2.1 + usp.code: L1 + length: 150 + particle.size: '1.8' +eluent: + A: + h2o: + value: 100 + unit: '%' + acn: + value: 0 + unit: '%' + formic: + value: 0.1 + unit: '%' + B: + h2o: + value: 0 + unit: '%' + acn: + value: 100 + unit: '%' + formic: + value: 0.1 + unit: '%' +id: '0408' diff --git a/raw_data/0408/0408_rtdata.tsv b/raw_data/0408/0408_rtdata.tsv new file mode 100644 index 000000000..70995caad --- /dev/null +++ b/raw_data/0408/0408_rtdata.tsv @@ -0,0 +1,83 @@ +id name formula rt pubchem.cid pubchem.smiles.isomeric pubchem.smiles.canonical pubchem.inchi pubchem.inchikey id.chebi id.hmdb id.lipidmaps id.kegg comment +0408_00001 0.407366667 92105 CN1C=C(N=C1)C[C@@H](C(=O)O)N +0408_00002 0.412966667 6322 C(C[C@@H](C(=O)O)N)CN=C(N)N +0408_00003 0.446016667 1123 C(CS(=O)(=O)O)N C(CS(=O)(=O)O)N +0408_00004 0.45725 9750 C(C[C@@H](C(=O)O)N)CNC(=O)N +0408_00005 0.481516667 145742 C1C[C@H](NC1)C(=O)O +0408_00006 0.525266667 190 C1=NC2=NC=NC(=C2N1)N C1=NC2=NC=NC(=C2N1)N +0408_00007 0.637566667 1174 C1=CNC(=O)NC1=O C1=CNC(=O)NC1=O +0408_00008 0.6432 1175 C12=C(NC(=O)N1)NC(=O)NC2=O C12=C(NC(=O)N1)NC(=O)NC2=O +0408_00009 0.6432 6137 CSCC[C@@H](C(=O)O)N +0408_00010 0.687466667 7405 C1CC(=O)N[C@@H]1C(=O)O +0408_00011 0.7 1153 C1=CC(=CC=C1CC(C(=O)O)N)O C1=CC(=CC=C1CC(C(=O)O)N)O +0408_00012 0.7 191 C1=NC(=C2C(=N1)N(C=N2)C3C(C(C(O3)CO)O)O)N C1=NC(=C2C(=N1)N(C=N2)C3C(C(C(O3)CO)O)O)N +0408_00013 0.704316667 6029 C1=CN(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)O +0408_00014 0.71555 6057 C1=CC(=CC=C1C[C@@H](C(=O)O)N)O +0408_00015 0.733066667 487 CC(C(=O)O)C(=O)O CC(C(=O)O)C(=O)O +0408_00016 0.755466667 60961 C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)N +0408_00017 0.794616667 6106 CC(C)C[C@@H](C(=O)O)N +0408_00018 0.794616667 6306 CC[C@H](C)[C@@H](C(=O)O)N +0408_00019 0.8 636 C1C(C(OC1N2C=NC3=C(N=CN=C32)N)CO)O C1C(C(OC1N2C=NC3=C(N=CN=C32)N)CO)O +0408_00020 0.8391 135398641 C1=NC(=O)C2=C(N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O removed another duplicate entry +0408_00021 1.0 1177 C1=CN(C(=O)NC1=O)C2C(C(C(O2)CO)O)O C1=CN(C(=O)NC1=O)C2C(C(C(O2)CO)O)O +0408_00022 1.1 317398 COC1C(C(OC1N2C=NC3=C(N=CN=C32)N)CO)O COC1C(C(OC1N2C=NC3=C(N=CN=C32)N)CO)O +0408_00023 1.1 135398635 C1=NC2=C(N1C3C(C(C(O3)CO)O)O)N=C(NC2=O)N +0408_00024 1.142266667 743 C(CC(=O)O)CC(=O)O C(CC(=O)O)CC(=O)O +0408_00025 1.3 994 C1=CC=C(C=C1)CC(C(=O)O)N C1=CC=C(C=C1)CC(C(=O)O)N +0408_00026 1.311366667 6140 C1=CC=C(C=C1)C[C@@H](C(=O)O)N +0408_00027 1.6 5789 CC1=CN(C(=O)NC1=O)C2CC(C(O2)CO)O +0408_00028 1.7 98207 C1=CC=C(C=C1)CC(C(=O)NCC(=O)O)N C1=CC=C(C=C1)CC(C(=O)NCC(=O)O)N +0408_00029 1.8 472107 C1=CC=C2C(=C1)C(=CN2)CN C1=CC=C2C(=C1)C(=CN2)CN +0408_00030 1.945866667 978 C1=CC(=CC=C1C(=O)O)N C1=CC(=CC=C1C(=O)O)N +0408_00031 2.3 97415 C1=CC=C(C=C1)CC(C(=O)O)NC(=O)CN C1=CC=C(C=C1)CC(C(=O)O)NC(=O)CN +0408_00032 2.327 196 C(CCC(=O)O)CC(=O)O C(CCC(=O)O)CC(=O)O +0408_00033 2.4 1148 C1=CC=C2C(=C1)C(=CN2)CC(C(=O)O)N C1=CC=C2C(=C1)C(=CN2)CC(C(=O)O)N +0408_00034 2.529816667 6305 C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O)N +0408_00035 2.62 3977067 CC(C)CC(C(=O)N1CCCC1C(=O)O)N CC(C)CC(C(=O)N1CCCC1C(=O)O)N +0408_00036 2.7 352039 CC(C)CC(N=C(O)C(N)C(C)C)C(O)=O CC(C)CC(C(=O)O)NC(=O)C(C(C)C)N +0408_00037 2.8 273262 CC(C)CC(N)C(O)=NC(Cc1ccc(O)cc1)C(O)=O CC(C)CC(C(=O)NC(CC1=CC=C(C=C1)O)C(=O)O)N +0408_00038 2.9 5351506 OCC1OC(Oc2cc3C=CC(=O)Oc3cc2O)C(O)C(O)C1O C1=CC(=O)OC2=CC(=C(C=C21)OC3C(C(C(C(O3)CO)O)O)O)O +0408_00039 2.9 14282475 CCC(C)C(N=C(O)C(N)Cc1ccc(O)cc1)C(O)=O CCC(C)C(C(=O)O)NC(=O)C(CC1=CC=C(C=C1)O)N +0408_00040 3.0 4096934 CC(C)C(N=C(O)C(N)Cc1ccccc1)C(O)=O CC(C)C(C(=O)O)NC(=O)C(CC1=CC=CC=C1)N +0408_00041 3.0 3496897 COc1cc(C=CCO)ccc1OC2OC(CO)C(O)C(O)C2O COC1=C(C=CC(=C1)C=CCO)OC2C(C(C(C(O2)CO)O)O)O +0408_00042 3.1 13879965 CCC(C)C(N)C(O)=NC(C(C)CC)C(O)=O CCC(C)C(C(=O)NC(C(C)CC)C(=O)O)N +0408_00043 3.1 98285 OC(=O)C1Cc2c(CN1)[nH]c3ccccc23 C1C(NCC2=C1C3=CC=CC=C3N2)C(=O)O +0408_00044 3.2 4466134 CC(C)CC(N=C(O)C(N)Cc1ccc(O)cc1)C(O)=O CC(C)CC(C(=O)O)NC(=O)C(CC1=CC=C(C=C1)O)N +0408_00045 3.2 323959 COc1cc(C=CCO)cc(OC)c1OC2OC(CO)C(O)C(O)C2O COC1=CC(=CC(=C1OC2C(C(C(C(O2)CO)O)O)O)OC)C=CCO +0408_00046 3.2 10931962 COc1cccc2[nH]cc(CN)c12 COC1=CC=CC2=C1C(=CN2)CN +0408_00047 3.3 144746 CC(C)C(N)C(O)=NC(Cc1ccccc1)C(O)=O CC(C)C(C(=O)NC(CC1=CC=CC=C1)C(=O)O)N +0408_00048 3.3 435718 CCC(C)C(N=C(O)C(N)CC(C)C)C(O)=O CCC(C)C(C(=O)O)NC(=O)C(CC(C)C)N +0408_00049 3.3 346340 COc1cc2C=CC(=O)Oc2cc1OC3OC(CO)C(O)C(O)C3O COC1=C(C=C2C(=C1)C=CC(=O)O2)OC3C(C(C(C(O3)CO)O)O)O +0408_00050 3.38825 464 C1=CC=C(C=C1)C(=O)NCC(=O)O C1=CC=C(C=C1)C(=O)NCC(=O)O +0408_00051 3.4 5281416 Oc1cc2OC(=O)C=Cc2cc1O C1=CC(=O)OC2=CC(=C(C=C21)O)O +0408_00052 3.4 13817313 CCC(C)C(N)C(O)=NC(CC(C)C)C(O)=O CCC(C)C(C(=O)NC(CC(C)C)C(=O)O)N +0408_00053 3.4563 2519 CN1C=NC2=C1C(=O)N(C(=O)N2C)C CN1C=NC2=C1C(=O)N(C(=O)N2C)C +0408_00054 3.472433333 385 C(CCC(=O)O)CCC(=O)O C(CCC(=O)O)CCC(=O)O +0408_00055 3.493666667 689043 C1=CC(=C(C=C1/C=C/C(=O)O)O)O +0408_00056 3.595966667 999 C1=CC=C(C=C1)CC(=O)O C1=CC=C(C=C1)CC(=O)O +0408_00057 3.6 94244 CC(C)CC(N)C(O)=NC(CC(C)C)C(O)=O CC(C)CC(C(=O)NC(CC(C)C)C(=O)O)N +0408_00058 3.7 11332792 COn1cc(CN)c2ccccc12 CON1C=C(C2=CC=CC=C21)CN +0408_00059 3.8 18218232 CCC(C)C(N=C(O)C(N)Cc1ccccc1)C(O)=O CCC(C)C(C(=O)O)NC(=O)C(CC1=CC=CC=C1)N +0408_00060 3.9 435728 CCC(C)C(N)C(O)=NC(Cc1ccccc1)C(O)=O CCC(C)C(C(=O)NC(CC1=CC=CC=C1)C(=O)O)N +0408_00061 3.922316667 493570 CC1=CC2=C(C=C1C)N(C3=NC(=O)NC(=O)C3=N2)CC(C(C(CO)O)O)O removed another duplicate entry +0408_00062 4.1 4078229 CC(C)CC(N=C(O)C(N)Cc1ccccc1)C(O)=O CC(C)CC(C(=O)O)NC(=O)C(CC1=CC=CC=C1)N +0408_00063 4.2 259325 CC(C)CC(N)C(O)=NC(Cc1ccccc1)C(O)=O CC(C)CC(C(=O)NC(CC1=CC=CC=C1)C(=O)O)N +0408_00064 4.370816667 643327 C1=CC=C(C=C1)C[C@H](C(=O)O)O +0408_00065 4.5 5280460 COc1cc2C=CC(=O)Oc2cc1O COC1=C(C=C2C(=C1)C=CC(=O)O2)O +0408_00066 4.6 25010767 CSCCCCCCCC(N)C(O)=O CSCCCCCCCC(C(=O)O)N +0408_00067 4.7 69867 OC(=O)c1c[nH]c2ccccc12 C1=CC=C2C(=C1)C(=CN2)C(=O)O +0408_00068 4.8 10256 C1=CC=C2C(=C1)C(=CN2)C=O C1=CC=C2C(=C1)C(=CN2)C=O +0408_00069 5.1 9815282 C1=CC2=C(C(=C1)O)C(=CN2)C=O C1=CC2=C(C(=C1)O)C(=CN2)C=O +0408_00070 5.3534 2266 C(CCCC(=O)O)CCCC(=O)O C(CCCC(=O)O)CCCC(=O)O +0408_00071 5.4 25010766 CSCCCCCCCCC(N)C(O)=O CSCCCCCCCCC(C(=O)O)N +0408_00072 5.6 134203 COc1cc(CC2COC(C2CO)c3ccc(O)c(OC)c3)ccc1O COC1=C(C=CC(=C1)CC2COC(C2CO)C3=CC(=C(C=C3)O)OC)O +0408_00073 6.5559 5754 C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@H]2[C@H](C[C@]4([C@H]3CC[C@@]4(C(=O)CO)O)C)O +0408_00074 6.606466667 222786 C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@H]2C(=O)C[C@]4([C@H]3CC[C@@]4(C(=O)CO)O)C +0408_00075 7.565633333 6675 C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)O)C +0408_00076 7.919366667 10140 C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)O)C +0408_00077 8.1 9794659 C[S](=O)CCCCCCCCN=C=S CS(=O)CCCCCCCCN=C=S +0408_00078 8.94125 221493 C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)O)C +0408_00079 10.4909 10133 C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C +0408_00080 10.7043 222528 C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2CC[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C +0408_00081 11.598 86554 CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)O CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)O +0408_00082 11.9967 5280634 CCCCCCCC/C=C\CCCCCCCC(=O)OCC(COP(=O)(O)OCC[N+](C)(C)C)O diff --git a/raw_data/0408/0408_rtdata.tsv.old b/raw_data/0408/0408_rtdata.tsv.old new file mode 100644 index 000000000..805c69f95 --- /dev/null +++ b/raw_data/0408/0408_rtdata.tsv.old @@ -0,0 +1,83 @@ +rt comment id pubchem.cid pubchem.smiles.isomeric +0.407366667 draft_01362_00001 92105 CN1C=C(N=C1)C[C@@H](C(=O)O)N +0.412966667 draft_01362_00002 6322 C(C[C@@H](C(=O)O)N)CN=C(N)N +0.446016667 draft_01362_00003 1123 C(CS(=O)(=O)O)N +0.45725 draft_01362_00004 9750 C(C[C@@H](C(=O)O)N)CNC(=O)N +0.481516667 draft_01362_00005 145742 C1C[C@H](NC1)C(=O)O +0.525266667 draft_01362_00006 190 C1=NC2=NC=NC(=C2N1)N +0.637566667 draft_01362_00007 1174 C1=CNC(=O)NC1=O +0.6432 draft_01362_00008 1175 C12=C(NC(=O)N1)NC(=O)NC2=O +0.6432 draft_01362_00009 6137 CSCC[C@@H](C(=O)O)N +0.687466667 draft_01362_00010 7405 C1CC(=O)N[C@@H]1C(=O)O +0.7 draft_01362_00011 1153 C1=CC(=CC=C1CC(C(=O)O)N)O +0.7 draft_01362_00012 191 C1=NC(=C2C(=N1)N(C=N2)C3C(C(C(O3)CO)O)O)N +0.704316667 draft_01362_00013 6029 C1=CN(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)O +0.71555 draft_01362_00014 6057 C1=CC(=CC=C1C[C@@H](C(=O)O)N)O +0.733066667 draft_01362_00015 487 CC(C(=O)O)C(=O)O +0.755466667 draft_01362_00016 60961 C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)N +0.794616667 draft_01362_00017 6106 CC(C)C[C@@H](C(=O)O)N +0.794616667 draft_01362_00018 6306 CC[C@H](C)[C@@H](C(=O)O)N +0.8 draft_01362_00019 636 C1C(C(OC1N2C=NC3=C(N=CN=C32)N)CO)O +0.8391 removed another duplicate entry draft_01362_00020 135398641 C1=NC(=O)C2=C(N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O +1 draft_01362_00021 1177 C1=CN(C(=O)NC1=O)C2C(C(C(O2)CO)O)O +1.1 draft_01362_00022 317398 COC1C(C(OC1N2C=NC3=C(N=CN=C32)N)CO)O +1.1 draft_01362_00023 135398635 C1=NC2=C(N1C3C(C(C(O3)CO)O)O)N=C(NC2=O)N +1.142266667 draft_01362_00024 743 C(CC(=O)O)CC(=O)O +1.3 draft_01362_00025 994 C1=CC=C(C=C1)CC(C(=O)O)N +1.311366667 draft_01362_00026 6140 C1=CC=C(C=C1)C[C@@H](C(=O)O)N +1.6 draft_01362_00027 5789 CC1=CN(C(=O)NC1=O)C2CC(C(O2)CO)O +1.7 draft_01362_00028 98207 C1=CC=C(C=C1)CC(C(=O)NCC(=O)O)N +1.8 draft_01362_00029 472107 C1=CC=C2C(=C1)C(=CN2)CN +1.945866667 draft_01362_00030 978 C1=CC(=CC=C1C(=O)O)N +2.3 draft_01362_00031 97415 C1=CC=C(C=C1)CC(C(=O)O)NC(=O)CN +2.327 draft_01362_00032 196 C(CCC(=O)O)CC(=O)O +2.4 draft_01362_00033 1148 C1=CC=C2C(=C1)C(=CN2)CC(C(=O)O)N +2.529816667 draft_01362_00034 6305 C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O)N +2.62 draft_01362_00035 3977067 CC(C)CC(C(=O)N1CCCC1C(=O)O)N +2.7 draft_01362_00036 352039 CC(C)CC(N=C(O)C(N)C(C)C)C(O)=O +2.8 draft_01362_00037 273262 CC(C)CC(N)C(O)=NC(Cc1ccc(O)cc1)C(O)=O +2.9 draft_01362_00038 5351506 OCC1OC(Oc2cc3C=CC(=O)Oc3cc2O)C(O)C(O)C1O +2.9 draft_01362_00039 14282475 CCC(C)C(N=C(O)C(N)Cc1ccc(O)cc1)C(O)=O +3 draft_01362_00040 4096934 CC(C)C(N=C(O)C(N)Cc1ccccc1)C(O)=O +3 draft_01362_00041 3496897 COc1cc(C=CCO)ccc1OC2OC(CO)C(O)C(O)C2O +3.1 draft_01362_00042 13879965 CCC(C)C(N)C(O)=NC(C(C)CC)C(O)=O +3.1 draft_01362_00043 98285 OC(=O)C1Cc2c(CN1)[nH]c3ccccc23 +3.2 draft_01362_00044 4466134 CC(C)CC(N=C(O)C(N)Cc1ccc(O)cc1)C(O)=O +3.2 draft_01362_00045 323959 COc1cc(C=CCO)cc(OC)c1OC2OC(CO)C(O)C(O)C2O +3.2 draft_01362_00046 10931962 COc1cccc2[nH]cc(CN)c12 +3.3 draft_01362_00047 144746 CC(C)C(N)C(O)=NC(Cc1ccccc1)C(O)=O +3.3 draft_01362_00048 435718 CCC(C)C(N=C(O)C(N)CC(C)C)C(O)=O +3.3 draft_01362_00049 346340 COc1cc2C=CC(=O)Oc2cc1OC3OC(CO)C(O)C(O)C3O +3.38825 draft_01362_00050 464 C1=CC=C(C=C1)C(=O)NCC(=O)O +3.4 draft_01362_00051 5281416 Oc1cc2OC(=O)C=Cc2cc1O +3.4 draft_01362_00052 13817313 CCC(C)C(N)C(O)=NC(CC(C)C)C(O)=O +3.4563 draft_01362_00053 2519 CN1C=NC2=C1C(=O)N(C(=O)N2C)C +3.472433333 draft_01362_00054 385 C(CCC(=O)O)CCC(=O)O +3.493666667 draft_01362_00055 689043 C1=CC(=C(C=C1/C=C/C(=O)O)O)O +3.595966667 draft_01362_00056 999 C1=CC=C(C=C1)CC(=O)O +3.6 draft_01362_00057 94244 CC(C)CC(N)C(O)=NC(CC(C)C)C(O)=O +3.7 draft_01362_00058 11332792 COn1cc(CN)c2ccccc12 +3.8 draft_01362_00059 18218232 CCC(C)C(N=C(O)C(N)Cc1ccccc1)C(O)=O +3.9 draft_01362_00060 435728 CCC(C)C(N)C(O)=NC(Cc1ccccc1)C(O)=O +3.922316667 removed another duplicate entry draft_01362_00061 493570 CC1=CC2=C(C=C1C)N(C3=NC(=O)NC(=O)C3=N2)CC(C(C(CO)O)O)O +4.1 draft_01362_00062 4078229 CC(C)CC(N=C(O)C(N)Cc1ccccc1)C(O)=O +4.2 draft_01362_00063 259325 CC(C)CC(N)C(O)=NC(Cc1ccccc1)C(O)=O +4.370816667 draft_01362_00064 643327 C1=CC=C(C=C1)C[C@H](C(=O)O)O +4.5 draft_01362_00065 5280460 COc1cc2C=CC(=O)Oc2cc1O +4.6 draft_01362_00066 25010767 CSCCCCCCCC(N)C(O)=O +4.7 draft_01362_00067 69867 OC(=O)c1c[nH]c2ccccc12 +4.8 draft_01362_00068 10256 C1=CC=C2C(=C1)C(=CN2)C=O +5.1 draft_01362_00069 9815282 C1=CC2=C(C(=C1)O)C(=CN2)C=O +5.3534 draft_01362_00070 2266 C(CCCC(=O)O)CCCC(=O)O +5.4 draft_01362_00071 25010766 CSCCCCCCCCC(N)C(O)=O +5.6 draft_01362_00072 134203 COc1cc(CC2COC(C2CO)c3ccc(O)c(OC)c3)ccc1O +6.5559 draft_01362_00073 5754 C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@H]2[C@H](C[C@]4([C@H]3CC[C@@]4(C(=O)CO)O)C)O +6.606466667 draft_01362_00074 222786 C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@H]2C(=O)C[C@]4([C@H]3CC[C@@]4(C(=O)CO)O)C +7.565633333 draft_01362_00075 6675 C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)O)C +7.919366667 draft_01362_00076 10140 C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)O)C +8.1 draft_01362_00077 9794659 C[S](=O)CCCCCCCCN=C=S +8.94125 draft_01362_00078 221493 C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)O)C +10.4909 draft_01362_00079 10133 C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C +10.7043 draft_01362_00080 222528 C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2CC[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C +11.598 draft_01362_00081 86554 CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)O +11.9967 draft_01362_00082 5280634 CCCCCCCC/C=C\CCCCCCCC(=O)OCC(COP(=O)(O)OCC[N+](C)(C)C)O diff --git a/raw_data/0409/0409_gradient.tsv b/raw_data/0409/0409_gradient.tsv new file mode 100644 index 000000000..4f95bdebc --- /dev/null +++ b/raw_data/0409/0409_gradient.tsv @@ -0,0 +1,5 @@ +t [min] flow rate [ml/min] A [%] B [%] +0 0.1 98 2 +3 0.1 98 2 +20 0.1 0 100 +29 0.1 0 100 diff --git a/raw_data/0409/0409_info.tsv b/raw_data/0409/0409_info.tsv new file mode 100644 index 000000000..0c3684b9b --- /dev/null +++ b/raw_data/0409/0409_info.tsv @@ -0,0 +1,2 @@ +id url source comment authors name missing information mail +0409 10.1016/j.scitotenv.2015.09.145 Submitted by Fangyuan Sun Nikiforos A. Alygizakis, Pablo Gago-Ferrero, Viola L. Borova, Alexandra Pavlidou, Ioannis Hatzianestis, Nikolaos S. Thomaidis ROASMI_46 column.temperature diff --git a/raw_data/0409/0409_metadata.tsv b/raw_data/0409/0409_metadata.tsv new file mode 100644 index 000000000..62a7b27cc --- /dev/null +++ b/raw_data/0409/0409_metadata.tsv @@ -0,0 +1,2 @@ +id column.name column.usp.code column.length column.id column.particle.size column.temperature column.flowrate eluent.A.h2o eluent.A.meoh eluent.A.acn eluent.A.iproh eluent.A.acetone eluent.A.hex eluent.A.chcl3 eluent.A.ch2cl2 eluent.A.hept eluent.A.formic eluent.A.formic.unit eluent.A.acetic eluent.A.acetic.unit eluent.A.trifluoroacetic eluent.A.trifluoroacetic.unit eluent.A.phosphor eluent.A.phosphor.unit eluent.A.nh4ac eluent.A.nh4ac.unit eluent.A.nh4form eluent.A.nh4form.unit eluent.A.nh4carb eluent.A.nh4carb.unit eluent.A.nh4bicarb eluent.A.nh4bicarb.unit eluent.A.nh4f eluent.A.nh4f.unit eluent.A.nh4oh eluent.A.nh4oh.unit eluent.A.trieth eluent.A.trieth.unit eluent.A.triprop eluent.A.triprop.unit eluent.A.tribut eluent.A.tribut.unit eluent.A.nndimethylhex eluent.A.nndimethylhex.unit eluent.A.medronic eluent.A.medronic.unit eluent.A.pH eluent.B.h2o eluent.B.meoh eluent.B.acn eluent.B.iproh eluent.B.acetone eluent.B.hex eluent.B.chcl3 eluent.B.ch2cl2 eluent.B.hept eluent.B.formic eluent.B.formic.unit eluent.B.acetic eluent.B.acetic.unit eluent.B.trifluoroacetic eluent.B.trifluoroacetic.unit eluent.B.phosphor eluent.B.phosphor.unit eluent.B.nh4ac eluent.B.nh4ac.unit eluent.B.nh4form eluent.B.nh4form.unit eluent.B.nh4carb eluent.B.nh4carb.unit eluent.B.nh4bicarb eluent.B.nh4bicarb.unit eluent.B.nh4f eluent.B.nh4f.unit eluent.B.nh4oh eluent.B.nh4oh.unit eluent.B.trieth eluent.B.trieth.unit eluent.B.triprop eluent.B.triprop.unit eluent.B.tribut eluent.B.tribut.unit eluent.B.nndimethylhex eluent.B.nndimethylhex.unit eluent.B.medronic eluent.B.medronic.unit eluent.B.pH eluent.C.h2o eluent.C.meoh eluent.C.acn eluent.C.iproh eluent.C.acetone eluent.C.hex eluent.C.chcl3 eluent.C.ch2cl2 eluent.C.hept eluent.C.formic eluent.C.formic.unit eluent.C.acetic eluent.C.acetic.unit eluent.C.trifluoroacetic eluent.C.trifluoroacetic.unit eluent.C.phosphor eluent.C.phosphor.unit eluent.C.nh4ac eluent.C.nh4ac.unit eluent.C.nh4form eluent.C.nh4form.unit eluent.C.nh4carb eluent.C.nh4carb.unit eluent.C.nh4bicarb eluent.C.nh4bicarb.unit eluent.C.nh4f eluent.C.nh4f.unit eluent.C.nh4oh eluent.C.nh4oh.unit eluent.C.trieth eluent.C.trieth.unit eluent.C.triprop eluent.C.triprop.unit eluent.C.tribut eluent.C.tribut.unit eluent.C.nndimethylhex eluent.C.nndimethylhex.unit eluent.C.medronic eluent.C.medronic.unit eluent.C.pH eluent.D.h2o eluent.D.meoh eluent.D.acn eluent.D.iproh eluent.D.acetone eluent.D.hex eluent.D.chcl3 eluent.D.ch2cl2 eluent.D.hept eluent.D.formic eluent.D.formic.unit eluent.D.acetic eluent.D.acetic.unit eluent.D.trifluoroacetic eluent.D.trifluoroacetic.unit eluent.D.phosphor eluent.D.phosphor.unit eluent.D.nh4ac eluent.D.nh4ac.unit eluent.D.nh4form eluent.D.nh4form.unit eluent.D.nh4carb eluent.D.nh4carb.unit eluent.D.nh4bicarb eluent.D.nh4bicarb.unit eluent.D.nh4f eluent.D.nh4f.unit eluent.D.nh4oh eluent.D.nh4oh.unit eluent.D.trieth eluent.D.trieth.unit eluent.D.triprop eluent.D.triprop.unit eluent.D.tribut eluent.D.tribut.unit eluent.D.nndimethylhex eluent.D.nndimethylhex.unit eluent.D.medronic eluent.D.medronic.unit eluent.D.pH gradient.start.A gradient.start.B gradient.start.C gradient.start.D gradient.end.A gradient.end.B gradient.end.C gradient.end.D eluent.A.h2o.unit eluent.A.meoh.unit eluent.B.h2o.unit eluent.B.meoh.unit +0409 Waters Atlantis T3 L1 100.0 2.1 3 0.1 100 0 0 0 0 0 0 0 0 0.01 % 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 100 0 0 0 0 0 0 0 0.0 % 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 98.0 2.0 0 0 0.0 100.0 0 0 % % % % diff --git a/raw_data/0409/0409_metadata.yaml b/raw_data/0409/0409_metadata.yaml new file mode 100644 index 000000000..d7cb7339a --- /dev/null +++ b/raw_data/0409/0409_metadata.yaml @@ -0,0 +1,29 @@ +column: + name: Waters Atlantis T3 + id: 2.1 + flowrate: 0.1 + usp.code: L1 + length: 100 + particle.size: '3' +eluent: + A: + h2o: + value: 100 + unit: '%' + meoh: + value: 0 + unit: '%' + formic: + value: 0.01 + unit: '%' + B: + h2o: + value: 0 + unit: '%' + meoh: + value: 100 + unit: '%' + formic: + value: 0 + unit: '%' +id: '0409' diff --git a/raw_data/0409/0409_rtdata.tsv b/raw_data/0409/0409_rtdata.tsv new file mode 100644 index 000000000..019d294af --- /dev/null +++ b/raw_data/0409/0409_rtdata.tsv @@ -0,0 +1,92 @@ +id name formula rt pubchem.cid pubchem.smiles.isomeric pubchem.smiles.canonical pubchem.inchi pubchem.inchikey id.chebi id.hmdb id.lipidmaps id.kegg comment +0409_00001 7.11 5324 C1=CC(=CC=C1N)S(=O)(=O)N=C(N)N C1=CC(=CC=C1N)S(=O)(=O)N=C(N)N +0409_00002 10.08 5288826 CN1CC[C@]23[C@@H]4[C@H]1CC5=C2C(=C(C=C5)O)O[C@H]3[C@H](C=C4)O +0409_00003 11.59 5355 CCN1CCCC1CNC(=O)C2=C(C=CC(=C2)S(=O)(=O)N)OC CCN1CCCC1CNC(=O)C2=C(C=CC(=C2)S(=O)(=O)N)OC +0409_00004 11.68 2249 CC(C)NCC(COC1=CC=C(C=C1)CC(=O)N)O CC(C)NCC(COC1=CC=C(C=C1)CC(=O)N)O +0409_00005 11.84 3001055 CN/C(=C\[N+](=O)[O-])/NCCSCC1=CC=C(O1)CN(C)C +0409_00006 11.95 2756 CC1=C(N=CN1)CSCCNC(=NC)NC#N CC1=C(N=CN1)CSCCNC(=NC)NC#N +0409_00007 12.0 26934 C[C@H]([C@H](C1=CC=CC=C1)O)N +0409_00008 12.03 441457 C[C@@H]([C@H](C1=CC=CC=C1)O)N +0409_00009 12.25 5284371 CN1CC[C@]23[C@@H]4[C@H]1CC5=C2C(=C(C=C5)OC)O[C@H]3[C@H](C=C4)O +0409_00010 12.39 9294 C[C@@H]([C@@H](C1=CC=CC=C1)O)NC +0409_00011 12.6 5284603 CN1CC[C@]23[C@@H]4C(=O)CC[C@]2([C@H]1CC5=C3C(=C(C=C5)OC)O4)O +0409_00012 12.99 520352 CC(=O)OC1C=CC2C3CC4=C5C2(C1OC5=C(C=C4)O)CCN3C CC(=O)OC1C=CC2C3CC4=C5C2(C1OC5=C(C=C4)O)CCN3C +0409_00013 13.13 1983 CC(=O)NC1=CC=C(C=C1)O CC(=O)NC1=CC=C(C=C1)O +0409_00014 13.13 5094 CN1C(=CN=C1COC(=O)N)[N+](=O)[O-] CN1C(=CN=C1COC(=O)N)[N+](=O)[O-] +0409_00015 13.15 5486971 CC(C)C[C@@H](CC(=O)O)CN +0409_00016 13.21 4173 CC1=NC=C(N1CCO)[N+](=O)[O-] CC1=NC=C(N1CCO)[N+](=O)[O-] +0409_00017 13.21 5215 C1=CN=C(N=C1)NS(=O)(=O)C2=CC=C(C=C2)N C1=CN=C(N=C1)NS(=O)(=O)C2=CC=C(C=C2)N +0409_00018 13.29 3446 C1CCC(CC1)(CC(=O)O)CN C1CCC(CC1)(CC(=O)O)CN +0409_00019 13.33 3007 CC(CC1=CC=CC=C1)N CC(CC1=CC=CC=C1)N +0409_00020 13.34 3000540 CCC[C@@H]1C[C@H](N(C1)C)C(=O)N[C@@H]([C@@H]2[C@@H]([C@@H]([C@H]([C@H](O2)SC)O)O)O)[C@@H](C)O +0409_00021 13.39 2159 CCN1CCCC1CNC(=O)C2=CC(=C(C=C2OC)N)S(=O)(=O)CC CCN1CCCC1CNC(=O)C2=CC(=C(C=C2OC)N)S(=O)(=O)CC +0409_00022 13.48 5578 COC1=CC(=CC(=C1OC)OC)CC2=CN=C(N=C2N)N COC1=CC(=CC(=C1OC)OC)CC2=CN=C(N=C2N)N +0409_00023 13.49 5340 C1=CC(=CC=C1N)S(=O)(=O)NC2=NC=CS2 C1=CC(=CC=C1N)S(=O)(=O)NC2=NC=CS2 +0409_00024 13.54 10836 C[C@@H](CC1=CC=CC=C1)NC +0409_00025 13.61 5284583 CC[C@@H](C(=O)N)N1CCCC1=O +0409_00026 13.62 1614 CC(CC1=CC2=C(C=C1)OCO2)N CC(CC1=CC2=C(C=C1)OCO2)N +0409_00027 13.8 5336 C1=CC=NC(=C1)NS(=O)(=O)C2=CC=C(C=C2)N C1=CC=NC(=C1)NS(=O)(=O)C2=CC=C(C=C2)N +0409_00028 14.12 105039 CCNC(C)CC1=CC2=C(C=C1)OCO2 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mode 100644 index 000000000..2b70e2f27 --- /dev/null +++ b/raw_data/0410/0410_info.tsv @@ -0,0 +1,2 @@ +id url source comment authors name missing information mail +0410 10.1007/s00216-015-8540-6 Submitted by Fangyuan Sun Gago-Ferrero, P., Borova, V., Dasenaki, M.E. et al ROASMI_30 column temperature diff --git a/raw_data/0410/0410_metadata.tsv b/raw_data/0410/0410_metadata.tsv new file mode 100644 index 000000000..2b7382928 --- /dev/null +++ b/raw_data/0410/0410_metadata.tsv @@ -0,0 +1,2 @@ +id column.name column.usp.code column.length column.id column.particle.size column.temperature column.flowrate eluent.A.h2o eluent.A.meoh eluent.A.acn eluent.A.iproh eluent.A.acetone eluent.A.hex eluent.A.chcl3 eluent.A.ch2cl2 eluent.A.hept eluent.A.formic eluent.A.formic.unit eluent.A.acetic eluent.A.acetic.unit eluent.A.trifluoroacetic eluent.A.trifluoroacetic.unit eluent.A.phosphor eluent.A.phosphor.unit eluent.A.nh4ac eluent.A.nh4ac.unit eluent.A.nh4form eluent.A.nh4form.unit eluent.A.nh4carb eluent.A.nh4carb.unit eluent.A.nh4bicarb eluent.A.nh4bicarb.unit eluent.A.nh4f eluent.A.nh4f.unit eluent.A.nh4oh eluent.A.nh4oh.unit eluent.A.trieth eluent.A.trieth.unit eluent.A.triprop eluent.A.triprop.unit eluent.A.tribut eluent.A.tribut.unit eluent.A.nndimethylhex eluent.A.nndimethylhex.unit eluent.A.medronic eluent.A.medronic.unit eluent.A.pH eluent.B.h2o eluent.B.meoh eluent.B.acn eluent.B.iproh eluent.B.acetone eluent.B.hex eluent.B.chcl3 eluent.B.ch2cl2 eluent.B.hept eluent.B.formic eluent.B.formic.unit eluent.B.acetic eluent.B.acetic.unit eluent.B.trifluoroacetic eluent.B.trifluoroacetic.unit eluent.B.phosphor eluent.B.phosphor.unit eluent.B.nh4ac eluent.B.nh4ac.unit eluent.B.nh4form eluent.B.nh4form.unit eluent.B.nh4carb eluent.B.nh4carb.unit eluent.B.nh4bicarb eluent.B.nh4bicarb.unit eluent.B.nh4f eluent.B.nh4f.unit eluent.B.nh4oh eluent.B.nh4oh.unit eluent.B.trieth eluent.B.trieth.unit eluent.B.triprop eluent.B.triprop.unit eluent.B.tribut eluent.B.tribut.unit eluent.B.nndimethylhex eluent.B.nndimethylhex.unit eluent.B.medronic eluent.B.medronic.unit eluent.B.pH eluent.C.h2o eluent.C.meoh eluent.C.acn eluent.C.iproh eluent.C.acetone eluent.C.hex eluent.C.chcl3 eluent.C.ch2cl2 eluent.C.hept eluent.C.formic eluent.C.formic.unit eluent.C.acetic eluent.C.acetic.unit eluent.C.trifluoroacetic eluent.C.trifluoroacetic.unit eluent.C.phosphor eluent.C.phosphor.unit eluent.C.nh4ac eluent.C.nh4ac.unit eluent.C.nh4form eluent.C.nh4form.unit eluent.C.nh4carb eluent.C.nh4carb.unit eluent.C.nh4bicarb eluent.C.nh4bicarb.unit eluent.C.nh4f eluent.C.nh4f.unit eluent.C.nh4oh eluent.C.nh4oh.unit eluent.C.trieth eluent.C.trieth.unit eluent.C.triprop eluent.C.triprop.unit eluent.C.tribut eluent.C.tribut.unit eluent.C.nndimethylhex eluent.C.nndimethylhex.unit eluent.C.medronic eluent.C.medronic.unit eluent.C.pH eluent.D.h2o eluent.D.meoh eluent.D.acn eluent.D.iproh eluent.D.acetone eluent.D.hex eluent.D.chcl3 eluent.D.ch2cl2 eluent.D.hept eluent.D.formic eluent.D.formic.unit eluent.D.acetic eluent.D.acetic.unit eluent.D.trifluoroacetic eluent.D.trifluoroacetic.unit eluent.D.phosphor eluent.D.phosphor.unit eluent.D.nh4ac eluent.D.nh4ac.unit eluent.D.nh4form eluent.D.nh4form.unit eluent.D.nh4carb eluent.D.nh4carb.unit eluent.D.nh4bicarb eluent.D.nh4bicarb.unit eluent.D.nh4f eluent.D.nh4f.unit eluent.D.nh4oh eluent.D.nh4oh.unit eluent.D.trieth eluent.D.trieth.unit eluent.D.triprop eluent.D.triprop.unit eluent.D.tribut eluent.D.tribut.unit eluent.D.nndimethylhex eluent.D.nndimethylhex.unit eluent.D.medronic eluent.D.medronic.unit eluent.D.pH gradient.start.A gradient.start.B gradient.start.C gradient.start.D gradient.end.A gradient.end.B gradient.end.C gradient.end.D eluent.A.h2o.unit eluent.A.meoh.unit eluent.B.h2o.unit eluent.B.meoh.unit +0410 Waters Atlantis T3 L1 100.0 2.1 3 0.1 100 0 0 0 0 0 0 0 0 0.01 % 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 100 0 0 0 0 0 0 0 0.01 % 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 95.0 5.0 0 0 0.0 100.0 0 0 % % % % diff --git a/raw_data/0410/0410_metadata.yaml b/raw_data/0410/0410_metadata.yaml new file mode 100644 index 000000000..a746bb7af --- /dev/null +++ b/raw_data/0410/0410_metadata.yaml @@ -0,0 +1,29 @@ +column: + name: Waters Atlantis T3 + id: 2.1 + flowrate: 0.1 + usp.code: L1 + length: 100 + particle.size: '3' +eluent: + A: + h2o: + value: 100 + unit: '%' + meoh: + value: 0 + unit: '%' + formic: + value: 0.01 + unit: '%' + B: + h2o: + value: 0 + unit: '%' + meoh: + value: 100 + unit: '%' + formic: + value: 0.01 + unit: '%' +id: '0410' diff --git a/raw_data/0410/0410_rtdata.tsv b/raw_data/0410/0410_rtdata.tsv new file mode 100644 index 000000000..d39c90470 --- /dev/null +++ b/raw_data/0410/0410_rtdata.tsv @@ -0,0 +1,69 @@ +id name formula rt pubchem.cid pubchem.smiles.isomeric pubchem.smiles.canonical pubchem.inchi pubchem.inchikey id.chebi id.hmdb id.lipidmaps id.kegg comment +0410_00001 3.04 4091 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CN1CC[C@]23[C@@H]4[C@H]1CC5=C2C(=C(C=C5)OC)O[C@H]3[C@H](C=C4)O +0410_00014 12.1 5284603 CN1CC[C@]23[C@@H]4C(=O)CC[C@]2([C@H]1CC5=C3C(=C(C=C5)OC)O4)O +0410_00015 12.47 5462507 CC(=O)O[C@H]1C=C[C@H]2[C@H]3CC4=C5[C@]2([C@H]1OC5=C(C=C4)O)CCN3C +0410_00016 12.57 135398745 CC1=CC2=C(S1)NC3=CC=CC=C3N=C2N4CCN(CC4)C CC1=CC2=C(S1)NC3=CC=CC=C3N=C2N4CCN(CC4)C +0410_00017 12.62 3007 CC(CC1=CC=CC=C1)N CC(CC1=CC=CC=C1)N +0410_00018 12.77 10836 C[C@@H](CC1=CC=CC=C1)NC +0410_00019 12.91 5578 COC1=CC(=CC(=C1OC)OC)CC2=CN=C(N=C2N)N COC1=CC(=CC(=C1OC)OC)CC2=CN=C(N=C2N)N +0410_00020 12.92 1614 CC(CC1=CC2=C(C=C1)OCO2)N CC(CC1=CC2=C(C=C1)OCO2)N +0410_00021 13.0 1615 CC(CC1=CC2=C(C=C1)OCO2)NC CC(CC1=CC2=C(C=C1)OCO2)NC +0410_00022 13.19 5094 CN1C(=CN=C1COC(=O)N)[N+](=O)[O-] CN1C(=CN=C1COC(=O)N)[N+](=O)[O-] +0410_00023 13.34 1983 CC(=O)NC1=CC=C(C=C1)O CC(=O)NC1=CC=C(C=C1)O +0410_00024 13.34 4173 CC1=NC=C(N1CCO)[N+](=O)[O-] CC1=NC=C(N1CCO)[N+](=O)[O-] +0410_00025 13.4 3676 CCN(CC)CC(=O)NC1=C(C=CC=C1C)C 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0.3 0 100 diff --git a/raw_data/0411/0411_info.tsv b/raw_data/0411/0411_info.tsv new file mode 100644 index 000000000..5bdd0711a --- /dev/null +++ b/raw_data/0411/0411_info.tsv @@ -0,0 +1,2 @@ +id url source comment authors name missing information mail +0411 10.1016/j.foodchem.2018.11.056 Submitted by Fangyuan Sun Wei Jia, Lin Shi, Feng Zhang, Cheng Fan, James Chang, Xiaogang Chu ROASMI_18 diff --git a/raw_data/0411/0411_metadata.tsv b/raw_data/0411/0411_metadata.tsv new file mode 100644 index 000000000..44844c6b8 --- /dev/null +++ b/raw_data/0411/0411_metadata.tsv @@ -0,0 +1,2 @@ +id column.name column.usp.code column.length column.id column.particle.size column.temperature column.flowrate eluent.A.h2o eluent.A.meoh eluent.A.acn eluent.A.iproh eluent.A.acetone eluent.A.hex eluent.A.chcl3 eluent.A.ch2cl2 eluent.A.hept eluent.A.formic eluent.A.formic.unit eluent.A.acetic eluent.A.acetic.unit eluent.A.trifluoroacetic eluent.A.trifluoroacetic.unit eluent.A.phosphor eluent.A.phosphor.unit eluent.A.nh4ac eluent.A.nh4ac.unit eluent.A.nh4form eluent.A.nh4form.unit eluent.A.nh4carb eluent.A.nh4carb.unit eluent.A.nh4bicarb eluent.A.nh4bicarb.unit eluent.A.nh4f eluent.A.nh4f.unit eluent.A.nh4oh eluent.A.nh4oh.unit eluent.A.trieth eluent.A.trieth.unit eluent.A.triprop eluent.A.triprop.unit eluent.A.tribut eluent.A.tribut.unit eluent.A.nndimethylhex eluent.A.nndimethylhex.unit eluent.A.medronic eluent.A.medronic.unit eluent.A.pH eluent.B.h2o eluent.B.meoh eluent.B.acn eluent.B.iproh eluent.B.acetone eluent.B.hex eluent.B.chcl3 eluent.B.ch2cl2 eluent.B.hept eluent.B.formic eluent.B.formic.unit eluent.B.acetic eluent.B.acetic.unit eluent.B.trifluoroacetic eluent.B.trifluoroacetic.unit eluent.B.phosphor eluent.B.phosphor.unit eluent.B.nh4ac eluent.B.nh4ac.unit eluent.B.nh4form eluent.B.nh4form.unit eluent.B.nh4carb eluent.B.nh4carb.unit eluent.B.nh4bicarb eluent.B.nh4bicarb.unit eluent.B.nh4f eluent.B.nh4f.unit eluent.B.nh4oh eluent.B.nh4oh.unit eluent.B.trieth eluent.B.trieth.unit eluent.B.triprop eluent.B.triprop.unit eluent.B.tribut eluent.B.tribut.unit eluent.B.nndimethylhex eluent.B.nndimethylhex.unit eluent.B.medronic eluent.B.medronic.unit eluent.B.pH eluent.C.h2o eluent.C.meoh eluent.C.acn eluent.C.iproh eluent.C.acetone eluent.C.hex eluent.C.chcl3 eluent.C.ch2cl2 eluent.C.hept eluent.C.formic eluent.C.formic.unit eluent.C.acetic eluent.C.acetic.unit eluent.C.trifluoroacetic eluent.C.trifluoroacetic.unit eluent.C.phosphor eluent.C.phosphor.unit eluent.C.nh4ac eluent.C.nh4ac.unit eluent.C.nh4form eluent.C.nh4form.unit eluent.C.nh4carb eluent.C.nh4carb.unit eluent.C.nh4bicarb eluent.C.nh4bicarb.unit eluent.C.nh4f eluent.C.nh4f.unit eluent.C.nh4oh eluent.C.nh4oh.unit eluent.C.trieth eluent.C.trieth.unit eluent.C.triprop eluent.C.triprop.unit eluent.C.tribut eluent.C.tribut.unit eluent.C.nndimethylhex eluent.C.nndimethylhex.unit eluent.C.medronic eluent.C.medronic.unit eluent.C.pH eluent.D.h2o eluent.D.meoh eluent.D.acn eluent.D.iproh eluent.D.acetone eluent.D.hex eluent.D.chcl3 eluent.D.ch2cl2 eluent.D.hept eluent.D.formic eluent.D.formic.unit eluent.D.acetic eluent.D.acetic.unit eluent.D.trifluoroacetic eluent.D.trifluoroacetic.unit eluent.D.phosphor eluent.D.phosphor.unit eluent.D.nh4ac eluent.D.nh4ac.unit eluent.D.nh4form eluent.D.nh4form.unit eluent.D.nh4carb eluent.D.nh4carb.unit eluent.D.nh4bicarb eluent.D.nh4bicarb.unit eluent.D.nh4f eluent.D.nh4f.unit eluent.D.nh4oh eluent.D.nh4oh.unit eluent.D.trieth eluent.D.trieth.unit eluent.D.triprop eluent.D.triprop.unit eluent.D.tribut eluent.D.tribut.unit eluent.D.nndimethylhex eluent.D.nndimethylhex.unit eluent.D.medronic eluent.D.medronic.unit eluent.D.pH gradient.start.A gradient.start.B gradient.start.C gradient.start.D gradient.end.A gradient.end.B gradient.end.C gradient.end.D eluent.A.h2o.unit eluent.A.meoh.unit eluent.B.h2o.unit eluent.B.meoh.unit +0411 Thermo Scientific Hypersil GOLD aQ L1 100.0 2.1 1.9 30.0 0.3 100 0 0 0 0 0 0 0 0 0.1 % 0 0 0 0 0 mM 0 0 0 0 0 0 0 0 0 0 100 0 0 0 0 0 0 0 0.1 % 0 0 0 0 4 mM 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 100.0 0.0 0 0 0.0 100.0 0 0 % % % % diff --git a/raw_data/0411/0411_metadata.yaml b/raw_data/0411/0411_metadata.yaml new file mode 100644 index 000000000..f7f7d5efb --- /dev/null +++ b/raw_data/0411/0411_metadata.yaml @@ -0,0 +1,36 @@ +column: + name: Thermo Scientific Hypersil GOLD aQ + id: 2.1 + temperature: 30 + flowrate: 0.3 + usp.code: L1 + length: 100 + particle.size: '1.9' +eluent: + A: + h2o: + value: 100 + unit: '%' + meoh: + value: 0 + unit: '%' + formic: + value: 0.1 + unit: '%' + nh4form: + value: 0 + unit: mM + B: + h2o: + value: 0 + unit: '%' + meoh: + value: 100 + unit: '%' + formic: + value: 0.1 + unit: '%' + nh4form: + value: 4 + unit: mM +id: '0411' diff --git a/raw_data/0411/0411_rtdata.tsv b/raw_data/0411/0411_rtdata.tsv new file mode 100644 index 000000000..a5e5dc44a --- /dev/null +++ b/raw_data/0411/0411_rtdata.tsv @@ -0,0 +1,51 @@ +id name formula rt pubchem.cid pubchem.smiles.isomeric pubchem.smiles.canonical pubchem.inchi pubchem.inchikey id.chebi id.hmdb id.lipidmaps id.kegg comment +0411_00001 2.12 4696 C1C=C2C(=CC(=O)O2)C(O1)O C1C=C2C(=CC(=O)O2)C(O1)O +0411_00002 2.6 3840 C1=C(OC=C(C1=O)O)CO C1=C(OC=C(C1=O)O)CO +0411_00003 3.7 5284433 CC1=C[C@@H]2[C@]([C@@H](C1=O)O)([C@]3([C@@H]([C@H]([C@H]([C@@]34CO4)O2)O)O)C)CO +0411_00004 3.76 3034745 CC1=C[C@@H]2[C@](C[C@@H]1O)([C@]3([C@@H]([C@H]([C@H](C34CO4)O2)O)O)C)CO +0411_00005 4.26 40024 CC1=C[C@@H]2[C@]([C@@H](C1=O)O)([C@]3(C[C@H]([C@H]([C@@]34CO4)O2)O)C)CO +0411_00006 4.29 71312510 CC1=C[C@@H]2[C@]([C@@H](C1=O)O)([C@]3(C[C@H]([C@H]([C@@]34CO4)O2)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)C)CO +0411_00007 4.69 304599 CC1=C[C@@H]2[C@]([C@@H](C1=O)O)([C@]3([C@@H]([C@H]([C@H]([C@@]34CO4)O2)O)OC(=O)C)C)CO +0411_00008 4.77 119324 CC1=C[C@@H]2[C@]([C@@H](C1=O)O)([C@]3(C[C@H]([C@H](C3=C)O2)O)C)CO +0411_00009 4.9 13818797 CC1=C[C@@H]2[C@](C[C@@H]1O)([C@]3([C@@H]([C@H]([C@H]([C@@]34CO4)O2)O)OC(=O)C)C)COC(=O)C +0411_00010 5.25 10382483 CC1=C[C@@H]2[C@]([C@@H](C1=O)O)([C@]3(C[C@H]([C@H]([C@@]34CO4)O2)O)C)COC(=O)C +0411_00011 5.35 73484 CC1=C[C@H]2[C@@H](CC3=CNC4=CC=CC2=C34)N(C1)C +0411_00012 5.48 6223 CN1C(=O)[C@]23CC4=CC=C[C@@H]([C@H]4N2C(=O)[C@]1(SS3)CO)O +0411_00013 5.49 5458510 CC1=C[C@@H]2[C@]([C@@H](C1=O)O)([C@]3(C[C@H]([C@H]([C@@]34CO4)O2)OC(=O)C)C)CO +0411_00014 5.77 15558498 COC1=C2C3=C(C(=O)CC3)C(=O)OC2=C4C(=C1)O[C@@H]5[C@]4(C=CO5)O +0411_00015 5.8 2724362 COC1=C2C3=C(C(=O)OCC3)C(=O)OC2=C4[C@@H]5CCO[C@@H]5OC4=C1 +0411_00016 5.89 14421 COC1=C2C3=C(C(=O)OCC3)C(=O)OC2=C4C5C=COC5OC4=C1 COC1=C2C3=C(C(=O)OCC3)C(=O)OC2=C4C5C=COC5OC4=C1 +0411_00017 6.11 2724360 COC1=C2C3=C(C(=O)CC3)C(=O)OC2=C4[C@@H]5CCO[C@@H]5OC4=C1 +0411_00018 6.11 105137 CC(C)C[C@H]1C(=O)N2CCC[C@H]2[C@]3(N1C(=O)[C@](O3)(C)NC(=O)[C@H]4CN([C@@H]5CC6=CNC7=CC=CC(=C67)C5=C4)C)O +0411_00019 6.11 23728435 CC(C)(C=C)[C@@]12C=C(C(=O)N\3[C@]1(NC(=O)/C3=C\C4=CN=CN4)N(C5=CC=CC=C25)OC)O +0411_00020 6.14 312145 CC(=O)O[C@@H]1C[C@]2([C@@H](CCC2=O)C3=C1[C@]4([C@H](OC(=O)C5=COC(=C54)C3=O)COC)C)C +0411_00021 6.15 10007994 CC(C)[C@H]1C(=O)N2CCC[C@H]2[C@]3(N1C(=O)[C@](O3)(C(C)C)NC(=O)[C@@H]4CN([C@@H]5CC6=CNC7=CC=CC(=C67)C5=C4)C)O +0411_00022 6.17 13797589 CC1=C[C@@H]2[C@](C[C@@H]1OC(=O)CC(C)C)([C@]3([C@@H]([C@H]([C@H]([C@@]34CO4)O2)O)O)C)CO +0411_00023 6.26 186907 COC1=C2C3=C(C(=O)CC3)C(=O)OC2=C4[C@@H]5C=CO[C@@H]5OC4=C1 +0411_00024 6.37 73453 CC(C)[C@H]1C(=O)N2CCC[C@H]2[C@]3(N1C(=O)[C@](O3)(C(C)C)NC(=O)[C@H]4CN([C@@H]5CC6=CNC7=CC=CC(=C67)C5=C4)C)O +0411_00025 6.46 107715 CC(C)[C@@]1(C(=O)N2[C@H](C(=O)N3CCC[C@H]3[C@@]2(O1)O)CC4=CC=CC=C4)NC(=O)[C@@H]5C[C@H]6[C@@H](CC7=CNC8=CC=CC6=C78)N(C5)C +0411_00026 6.5 10875520 CC(C)C[C@H]1C(=O)N2CCC[C@H]2[C@]3(N1C(=O)[C@](O3)(C(C)C)NC(=O)[C@@H]4CN([C@@H]5CC6=CNC7=CC=CC(=C67)C5=C4)C)O +0411_00027 6.52 10093830 CC1=C[C@@H]2[C@](C[C@@H]1OC(=O)CC(C)C)([C@]3([C@@H]([C@H]([C@H]([C@@]34CO4)O2)O)O)C)COC(=O)C +0411_00028 6.53 54680783 C[C@@H]1[C@H](OC=C2C1=C(C(=C(C2=O)C(=O)O)O)C)C +0411_00029 6.55 31116 CC(C)[C@@]1(C(=O)N2[C@H](C(=O)N3CCC[C@H]3[C@@]2(O1)O)CC4=CC=CC=C4)NC(=O)[C@H]5CN([C@@H]6CC7=CNC8=CC=CC(=C78)C6=C5)C +0411_00030 6.55 7067483 CC(C)[C@@]1(C(=O)N2[C@H](C(=O)N3CCC[C@H]3[C@@]2(O1)O)CC4=CC=CC=C4)NC(=O)[C@@H]5CN([C@@H]6CC7=CNC8=CC=CC(=C78)C6=C5)C +0411_00031 6.61 21608802 CC(C)(C=C)[C@@]12C[C@H]3C(=O)N/C(=C/C4=CN=CN4)/C(=O)N3[C@@H]1NC5=CC=CC=C25 +0411_00032 6.66 5281143 C[C@H]1C(=O)N[C@H](C(=O)N(/C(=C\C2=CC=CC=C2)/C(=O)NCC(=O)N1C)C)CC(C)C +0411_00033 6.77 446541 CC1=C2COC(=O)C2=C(C(=C1OC)C/C=C(\C)/CCC(=O)O)O +0411_00034 6.78 20966 C[C@@H]1CC2=C(C(=C(C=C2)C(=O)N[C@@H](CC3=CC=CC=C3)C(=O)O)O)C(=O)O1 +0411_00035 6.78 5284461 CC1=C[C@@H]2[C@](C[C@@H]1OC(=O)CC(C)C)([C@]3([C@@H]([C@H]([C@H]([C@@]34CO4)O2)O)OC(=O)C)C)COC(=O)C +0411_00036 6.81 2733487 CCCC[C@@H](C)[C@H]([C@H](C[C@@H](C)C[C@@H](CCCC[C@H](C[C@@H]([C@H](C)N)O)O)O)OC(=O)C[C@@H](CC(=O)O)C(=O)O)OC(=O)C[C@@H](CC(=O)O)C(=O)O +0411_00037 6.86 6437352 C[C@H]1CCC[C@H](CCC/C=C/C2=C(C(=CC(=C2)O)O)C(=O)O1)O +0411_00038 6.875 22283 CC1CCCC(CCCCCC2=C(C(=CC(=C2)O)O)C(=O)O1)O CC1CCCC(CCCCCC2=C(C(=CC(=C2)O)O)C(=O)O1)O +0411_00039 6.89 5359485 CC1=CC(=CC2=C1C3=C(C(=CC(=C3)O)O)C(=O)O2)O CC1=CC(=CC2=C1C3=C(C(=CC(=C3)O)O)C(=O)O2)O +0411_00040 6.99 3034751 CCCC[C@@H](C)[C@H]([C@H](C[C@@H](C)C[C@@H](CCCCCC[C@H]([C@H](C)N)O)O)OC(=O)CC(CC(=O)O)C(=O)O)OC(=O)CC(CC(=O)O)C(=O)O +0411_00041 7.09 5284645 C[C@H]1CCC[C@@H](CCC/C=C/C2=C(C(=CC(=C2)O)O)C(=O)O1)O +0411_00042 7.1 108003 C[C@H]1CCCC(=O)CCCCCC2=C(C(=CC(=C2)O)O)C(=O)O1 +0411_00043 7.16 5281576 C[C@H]1CCCC(=O)CCC/C=C/C2=C(C(=CC(=C2)O)O)C(=O)O1 +0411_00044 7.19 2733489 CCCC[C@@H](C)[C@H]([C@H](C[C@@H](C)CCCCCC[C@H](C[C@@H]([C@H](C)N)O)O)OC(=O)C[C@@H](CC(=O)O)C(=O)O)OC(=O)C[C@@H](CC(=O)O)C(=O)O +0411_00045 7.23 6436023 C[C@@H]1[C@]([C@H]([C@](O1)(C)/C=C(\C)/C=C/C=C/C=C/C2=C(C(=CC(=O)O2)OC)C)O)(C)O +0411_00046 7.33 13887805 CC(=C[C@@H]1N2C3=C(C=CC(=C3)OC)C4=C2[C@H](CC(OO1)(C)C)N5C(=O)[C@@H]6CCCN6C(=O)[C@@]5([C@H]4O)O)C +0411_00047 7.49 5280389 COC1=C2C(=C3[C@@H]4C=CO[C@@H]4OC3=C1)OC5=CC=CC(=C5C2=O)O +0411_00048 7.51 45934402 CC1CCC2C(C(CCC2(C13CC4=C(C=C5C(=C4O3)CNC5=O)O)C)O)(C)C CC1CCC2C(C(CCC2(C13CC4=C(C=C5C(=C4O3)CNC5=O)O)C)O)(C)C +0411_00049 7.52 6917655 CC(=CC[C@@H]1[C@@](O1)(C)[C@H]2[C@@H]([C@@H](CC[C@]23CO3)OC(=O)/C=C/C=C/C=C/C=C/C(=O)O)OC)C +0411_00050 7.81 105008 C[C@]12CC[C@H]3C(=CC(=O)[C@H](O3)C(C)(C)O)[C@@]1(CC[C@@H]4[C@@]2(C5=C(C4)C6=CC=CC=C6N5)C)O diff --git a/raw_data/0411/0411_rtdata.tsv.old b/raw_data/0411/0411_rtdata.tsv.old new file mode 100644 index 000000000..5480e5b91 --- /dev/null +++ b/raw_data/0411/0411_rtdata.tsv.old @@ -0,0 +1,51 @@ +rt comment id pubchem.cid pubchem.smiles.isomeric +2.12 draft_01362_00001 4696 C1C=C2C(=CC(=O)O2)C(O1)O +2.6 draft_01362_00002 3840 C1=C(OC=C(C1=O)O)CO +3.7 draft_01362_00003 5284433 CC1=C[C@@H]2[C@]([C@@H](C1=O)O)([C@]3([C@@H]([C@H]([C@H]([C@@]34CO4)O2)O)O)C)CO +3.76 draft_01362_00004 3034745 CC1=C[C@@H]2[C@](C[C@@H]1O)([C@]3([C@@H]([C@H]([C@H](C34CO4)O2)O)O)C)CO +4.26 draft_01362_00005 40024 CC1=C[C@@H]2[C@]([C@@H](C1=O)O)([C@]3(C[C@H]([C@H]([C@@]34CO4)O2)O)C)CO +4.29 draft_01362_00006 71312510 CC1=C[C@@H]2[C@]([C@@H](C1=O)O)([C@]3(C[C@H]([C@H]([C@@]34CO4)O2)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)C)CO +4.69 draft_01362_00007 304599 CC1=C[C@@H]2[C@]([C@@H](C1=O)O)([C@]3([C@@H]([C@H]([C@H]([C@@]34CO4)O2)O)OC(=O)C)C)CO +4.77 draft_01362_00008 119324 CC1=C[C@@H]2[C@]([C@@H](C1=O)O)([C@]3(C[C@H]([C@H](C3=C)O2)O)C)CO +4.9 draft_01362_00009 13818797 CC1=C[C@@H]2[C@](C[C@@H]1O)([C@]3([C@@H]([C@H]([C@H]([C@@]34CO4)O2)O)OC(=O)C)C)COC(=O)C +5.25 draft_01362_00010 10382483 CC1=C[C@@H]2[C@]([C@@H](C1=O)O)([C@]3(C[C@H]([C@H]([C@@]34CO4)O2)O)C)COC(=O)C +5.35 draft_01362_00011 73484 CC1=C[C@H]2[C@@H](CC3=CNC4=CC=CC2=C34)N(C1)C +5.48 draft_01362_00012 6223 CN1C(=O)[C@]23CC4=CC=C[C@@H]([C@H]4N2C(=O)[C@]1(SS3)CO)O +5.49 draft_01362_00013 5458510 CC1=C[C@@H]2[C@]([C@@H](C1=O)O)([C@]3(C[C@H]([C@H]([C@@]34CO4)O2)OC(=O)C)C)CO +5.77 draft_01362_00014 15558498 COC1=C2C3=C(C(=O)CC3)C(=O)OC2=C4C(=C1)O[C@@H]5[C@]4(C=CO5)O +5.8 draft_01362_00015 2724362 COC1=C2C3=C(C(=O)OCC3)C(=O)OC2=C4[C@@H]5CCO[C@@H]5OC4=C1 +5.89 draft_01362_00016 14421 COC1=C2C3=C(C(=O)OCC3)C(=O)OC2=C4C5C=COC5OC4=C1 +6.11 draft_01362_00017 2724360 COC1=C2C3=C(C(=O)CC3)C(=O)OC2=C4[C@@H]5CCO[C@@H]5OC4=C1 +6.11 draft_01362_00018 105137 CC(C)C[C@H]1C(=O)N2CCC[C@H]2[C@]3(N1C(=O)[C@](O3)(C)NC(=O)[C@H]4CN([C@@H]5CC6=CNC7=CC=CC(=C67)C5=C4)C)O +6.11 draft_01362_00019 23728435 CC(C)(C=C)[C@@]12C=C(C(=O)N\3[C@]1(NC(=O)/C3=C\C4=CN=CN4)N(C5=CC=CC=C25)OC)O +6.14 draft_01362_00020 312145 CC(=O)O[C@@H]1C[C@]2([C@@H](CCC2=O)C3=C1[C@]4([C@H](OC(=O)C5=COC(=C54)C3=O)COC)C)C +6.15 draft_01362_00021 10007994 CC(C)[C@H]1C(=O)N2CCC[C@H]2[C@]3(N1C(=O)[C@](O3)(C(C)C)NC(=O)[C@@H]4CN([C@@H]5CC6=CNC7=CC=CC(=C67)C5=C4)C)O +6.17 draft_01362_00022 13797589 CC1=C[C@@H]2[C@](C[C@@H]1OC(=O)CC(C)C)([C@]3([C@@H]([C@H]([C@H]([C@@]34CO4)O2)O)O)C)CO +6.26 draft_01362_00023 186907 COC1=C2C3=C(C(=O)CC3)C(=O)OC2=C4[C@@H]5C=CO[C@@H]5OC4=C1 +6.37 draft_01362_00024 73453 CC(C)[C@H]1C(=O)N2CCC[C@H]2[C@]3(N1C(=O)[C@](O3)(C(C)C)NC(=O)[C@H]4CN([C@@H]5CC6=CNC7=CC=CC(=C67)C5=C4)C)O +6.46 draft_01362_00025 107715 CC(C)[C@@]1(C(=O)N2[C@H](C(=O)N3CCC[C@H]3[C@@]2(O1)O)CC4=CC=CC=C4)NC(=O)[C@@H]5C[C@H]6[C@@H](CC7=CNC8=CC=CC6=C78)N(C5)C +6.5 draft_01362_00026 10875520 CC(C)C[C@H]1C(=O)N2CCC[C@H]2[C@]3(N1C(=O)[C@](O3)(C(C)C)NC(=O)[C@@H]4CN([C@@H]5CC6=CNC7=CC=CC(=C67)C5=C4)C)O +6.52 draft_01362_00027 10093830 CC1=C[C@@H]2[C@](C[C@@H]1OC(=O)CC(C)C)([C@]3([C@@H]([C@H]([C@H]([C@@]34CO4)O2)O)O)C)COC(=O)C +6.53 draft_01362_00028 54680783 C[C@@H]1[C@H](OC=C2C1=C(C(=C(C2=O)C(=O)O)O)C)C +6.55 draft_01362_00029 31116 CC(C)[C@@]1(C(=O)N2[C@H](C(=O)N3CCC[C@H]3[C@@]2(O1)O)CC4=CC=CC=C4)NC(=O)[C@H]5CN([C@@H]6CC7=CNC8=CC=CC(=C78)C6=C5)C +6.55 draft_01362_00030 7067483 CC(C)[C@@]1(C(=O)N2[C@H](C(=O)N3CCC[C@H]3[C@@]2(O1)O)CC4=CC=CC=C4)NC(=O)[C@@H]5CN([C@@H]6CC7=CNC8=CC=CC(=C78)C6=C5)C +6.61 draft_01362_00031 21608802 CC(C)(C=C)[C@@]12C[C@H]3C(=O)N/C(=C/C4=CN=CN4)/C(=O)N3[C@@H]1NC5=CC=CC=C25 +6.66 draft_01362_00032 5281143 C[C@H]1C(=O)N[C@H](C(=O)N(/C(=C\C2=CC=CC=C2)/C(=O)NCC(=O)N1C)C)CC(C)C +6.77 draft_01362_00033 446541 CC1=C2COC(=O)C2=C(C(=C1OC)C/C=C(\C)/CCC(=O)O)O +6.78 draft_01362_00034 20966 C[C@@H]1CC2=C(C(=C(C=C2)C(=O)N[C@@H](CC3=CC=CC=C3)C(=O)O)O)C(=O)O1 +6.78 draft_01362_00035 5284461 CC1=C[C@@H]2[C@](C[C@@H]1OC(=O)CC(C)C)([C@]3([C@@H]([C@H]([C@H]([C@@]34CO4)O2)O)OC(=O)C)C)COC(=O)C +6.81 draft_01362_00036 2733487 CCCC[C@@H](C)[C@H]([C@H](C[C@@H](C)C[C@@H](CCCC[C@H](C[C@@H]([C@H](C)N)O)O)O)OC(=O)C[C@@H](CC(=O)O)C(=O)O)OC(=O)C[C@@H](CC(=O)O)C(=O)O +6.86 draft_01362_00037 6437352 C[C@H]1CCC[C@H](CCC/C=C/C2=C(C(=CC(=C2)O)O)C(=O)O1)O +6.875 draft_01362_00038 22283 CC1CCCC(CCCCCC2=C(C(=CC(=C2)O)O)C(=O)O1)O +6.89 draft_01362_00039 5359485 CC1=CC(=CC2=C1C3=C(C(=CC(=C3)O)O)C(=O)O2)O +6.99 draft_01362_00040 3034751 CCCC[C@@H](C)[C@H]([C@H](C[C@@H](C)C[C@@H](CCCCCC[C@H]([C@H](C)N)O)O)OC(=O)CC(CC(=O)O)C(=O)O)OC(=O)CC(CC(=O)O)C(=O)O +7.09 draft_01362_00041 5284645 C[C@H]1CCC[C@@H](CCC/C=C/C2=C(C(=CC(=C2)O)O)C(=O)O1)O +7.1 draft_01362_00042 108003 C[C@H]1CCCC(=O)CCCCCC2=C(C(=CC(=C2)O)O)C(=O)O1 +7.16 draft_01362_00043 5281576 C[C@H]1CCCC(=O)CCC/C=C/C2=C(C(=CC(=C2)O)O)C(=O)O1 +7.19 draft_01362_00044 2733489 CCCC[C@@H](C)[C@H]([C@H](C[C@@H](C)CCCCCC[C@H](C[C@@H]([C@H](C)N)O)O)OC(=O)C[C@@H](CC(=O)O)C(=O)O)OC(=O)C[C@@H](CC(=O)O)C(=O)O +7.23 draft_01362_00045 6436023 C[C@@H]1[C@]([C@H]([C@](O1)(C)/C=C(\C)/C=C/C=C/C=C/C2=C(C(=CC(=O)O2)OC)C)O)(C)O +7.33 draft_01362_00046 13887805 CC(=C[C@@H]1N2C3=C(C=CC(=C3)OC)C4=C2[C@H](CC(OO1)(C)C)N5C(=O)[C@@H]6CCCN6C(=O)[C@@]5([C@H]4O)O)C +7.49 draft_01362_00047 5280389 COC1=C2C(=C3[C@@H]4C=CO[C@@H]4OC3=C1)OC5=CC=CC(=C5C2=O)O +7.51 draft_01362_00048 45934402 CC1CCC2C(C(CCC2(C13CC4=C(C=C5C(=C4O3)CNC5=O)O)C)O)(C)C +7.52 draft_01362_00049 6917655 CC(=CC[C@@H]1[C@@](O1)(C)[C@H]2[C@@H]([C@@H](CC[C@]23CO3)OC(=O)/C=C/C=C/C=C/C=C/C(=O)O)OC)C +7.81 draft_01362_00050 105008 C[C@]12CC[C@H]3C(=CC(=O)[C@H](O3)C(C)(C)O)[C@@]1(CC[C@@H]4[C@@]2(C5=C(C4)C6=CC=CC=C6N5)C)O diff --git a/raw_data/0412/0412_gradient.tsv b/raw_data/0412/0412_gradient.tsv new file mode 100644 index 000000000..94054e3d3 --- /dev/null +++ b/raw_data/0412/0412_gradient.tsv @@ -0,0 +1,5 @@ +t [min] flow rate [ml/min] A [%] B [%] +0 0.3 95 5 +1 0.3 95 5 +8 0.3 0 100 +12 0.3 0 100 diff --git a/raw_data/0412/0412_info.tsv b/raw_data/0412/0412_info.tsv new file mode 100644 index 000000000..c4e0bbe2e --- /dev/null +++ b/raw_data/0412/0412_info.tsv @@ -0,0 +1,2 @@ +id url source comment authors name missing information mail +0412 10.1016/j.foodchem.2015.11.070 Submitted by Fangyuan Sun Gerardo Martínez-Domínguez, Roberto Romero-González, Antonia Garrido Frenich ROASMI_61 diff --git a/raw_data/0412/0412_metadata.tsv b/raw_data/0412/0412_metadata.tsv new file mode 100644 index 000000000..e50adcd31 --- /dev/null +++ b/raw_data/0412/0412_metadata.tsv @@ -0,0 +1,2 @@ +id column.name column.usp.code column.length column.id column.particle.size column.temperature column.flowrate eluent.A.h2o eluent.A.meoh eluent.A.acn eluent.A.iproh eluent.A.acetone eluent.A.hex eluent.A.chcl3 eluent.A.ch2cl2 eluent.A.hept eluent.A.formic eluent.A.formic.unit eluent.A.acetic eluent.A.acetic.unit eluent.A.trifluoroacetic eluent.A.trifluoroacetic.unit eluent.A.phosphor eluent.A.phosphor.unit eluent.A.nh4ac eluent.A.nh4ac.unit eluent.A.nh4form eluent.A.nh4form.unit eluent.A.nh4carb eluent.A.nh4carb.unit eluent.A.nh4bicarb eluent.A.nh4bicarb.unit eluent.A.nh4f eluent.A.nh4f.unit eluent.A.nh4oh eluent.A.nh4oh.unit eluent.A.trieth eluent.A.trieth.unit eluent.A.triprop eluent.A.triprop.unit eluent.A.tribut eluent.A.tribut.unit eluent.A.nndimethylhex eluent.A.nndimethylhex.unit eluent.A.medronic eluent.A.medronic.unit eluent.A.pH eluent.B.h2o eluent.B.meoh eluent.B.acn eluent.B.iproh eluent.B.acetone eluent.B.hex eluent.B.chcl3 eluent.B.ch2cl2 eluent.B.hept eluent.B.formic eluent.B.formic.unit eluent.B.acetic eluent.B.acetic.unit eluent.B.trifluoroacetic eluent.B.trifluoroacetic.unit eluent.B.phosphor eluent.B.phosphor.unit eluent.B.nh4ac eluent.B.nh4ac.unit eluent.B.nh4form eluent.B.nh4form.unit eluent.B.nh4carb eluent.B.nh4carb.unit eluent.B.nh4bicarb eluent.B.nh4bicarb.unit eluent.B.nh4f eluent.B.nh4f.unit eluent.B.nh4oh eluent.B.nh4oh.unit eluent.B.trieth eluent.B.trieth.unit eluent.B.triprop eluent.B.triprop.unit eluent.B.tribut eluent.B.tribut.unit eluent.B.nndimethylhex eluent.B.nndimethylhex.unit eluent.B.medronic eluent.B.medronic.unit eluent.B.pH eluent.C.h2o eluent.C.meoh eluent.C.acn eluent.C.iproh eluent.C.acetone eluent.C.hex eluent.C.chcl3 eluent.C.ch2cl2 eluent.C.hept eluent.C.formic eluent.C.formic.unit eluent.C.acetic eluent.C.acetic.unit eluent.C.trifluoroacetic eluent.C.trifluoroacetic.unit eluent.C.phosphor eluent.C.phosphor.unit eluent.C.nh4ac eluent.C.nh4ac.unit eluent.C.nh4form eluent.C.nh4form.unit eluent.C.nh4carb eluent.C.nh4carb.unit eluent.C.nh4bicarb eluent.C.nh4bicarb.unit eluent.C.nh4f eluent.C.nh4f.unit eluent.C.nh4oh eluent.C.nh4oh.unit eluent.C.trieth eluent.C.trieth.unit eluent.C.triprop eluent.C.triprop.unit eluent.C.tribut eluent.C.tribut.unit eluent.C.nndimethylhex eluent.C.nndimethylhex.unit eluent.C.medronic eluent.C.medronic.unit eluent.C.pH eluent.D.h2o eluent.D.meoh eluent.D.acn eluent.D.iproh eluent.D.acetone eluent.D.hex eluent.D.chcl3 eluent.D.ch2cl2 eluent.D.hept eluent.D.formic eluent.D.formic.unit eluent.D.acetic eluent.D.acetic.unit eluent.D.trifluoroacetic eluent.D.trifluoroacetic.unit eluent.D.phosphor eluent.D.phosphor.unit eluent.D.nh4ac eluent.D.nh4ac.unit eluent.D.nh4form eluent.D.nh4form.unit eluent.D.nh4carb eluent.D.nh4carb.unit eluent.D.nh4bicarb eluent.D.nh4bicarb.unit eluent.D.nh4f eluent.D.nh4f.unit eluent.D.nh4oh eluent.D.nh4oh.unit eluent.D.trieth eluent.D.trieth.unit eluent.D.triprop eluent.D.triprop.unit eluent.D.tribut eluent.D.tribut.unit eluent.D.nndimethylhex eluent.D.nndimethylhex.unit eluent.D.medronic eluent.D.medronic.unit eluent.D.pH gradient.start.A gradient.start.B gradient.start.C gradient.start.D gradient.end.A gradient.end.B gradient.end.C gradient.end.D eluent.A.h2o.unit eluent.A.meoh.unit eluent.B.h2o.unit eluent.B.meoh.unit +0412 Thermo Scientific Hypersil GOLD aQ L1 100.0 2.1 1.9 30.0 0.3 100 0 0 0 0 0 0 0 0 0.01 % 0 0 0 0 4 mM 0 0 0 0 0 0 0 0 0 0 100 0 0 0 0 0 0 0 0.01 % 0 0 0 0 4 mM 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 95.0 5.0 0 0 0.0 100.0 0 0 % % % % diff --git a/raw_data/0412/0412_metadata.yaml b/raw_data/0412/0412_metadata.yaml new file mode 100644 index 000000000..ef04ce442 --- /dev/null +++ b/raw_data/0412/0412_metadata.yaml @@ -0,0 +1,36 @@ +column: + name: Thermo Scientific Hypersil GOLD aQ + id: 2.1 + temperature: 30 + flowrate: 0.3 + usp.code: L1 + length: 100 + particle.size: '1.9' +eluent: + A: + h2o: + value: 100 + unit: '%' + meoh: + value: 0 + unit: '%' + formic: + value: 0.01 + unit: '%' + nh4form: + value: 4 + unit: mM + B: + h2o: + value: 0 + unit: '%' + meoh: + value: 100 + unit: '%' + formic: + value: 0.01 + unit: '%' + nh4form: + value: 4 + unit: mM +id: '0412' diff --git a/raw_data/0412/0412_rtdata.tsv b/raw_data/0412/0412_rtdata.tsv new file mode 100644 index 000000000..3d1e63122 --- /dev/null +++ b/raw_data/0412/0412_rtdata.tsv @@ -0,0 +1,174 @@ +id name formula rt pubchem.cid pubchem.smiles.isomeric pubchem.smiles.canonical pubchem.inchi pubchem.inchikey id.chebi id.hmdb id.lipidmaps id.kegg comment +0412_00001 1.585 1982 CC(=O)NP(=O)(OC)SC 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13450 CCNC1=NC(=NC(=N1)SC)NC(C)(C)C CCNC1=NC(=NC(=N1)SC)NC(C)(C)C +0412_00159 9.63 40024 CC1=C[C@@H]2[C@]([C@@H](C1=O)O)([C@]3(C[C@H]([C@H]([C@@]34CO4)O2)O)C)CO +0412_00160 9.715 16421 CCOP(=S)(C1=CC=CC=C1)OC2=CC=C(C=C2)[N+](=O)[O-] +0412_00161 9.715 8381 CCOP(=S)(OCC)OC1=NN(C(=O)C=C1)C2=CC=CC=C2 +0412_00162 9.735 10958189 CC1=CC=C(C=C1)C(C)NC(=O)[C@H](C(C)C)NC(=O)OC(C)C +0412_00163 9.785 32184 CCOP(=S)(OCC)OC1=NN(C=N1)C2=CC=CC=C2 CCOP(=S)(OCC)OC1=NN(C=N1)C2=CC=CC=C2 +0412_00164 9.84 17434 CCOC(=O)N(C)C(=O)CSP(=S)(OCC)OCC CCOC(=O)N(C)C(=O)CSP(=S)(OCC)OCC +0412_00165 9.87 38884 CCCCC1=C(N=C(N=C1OS(=O)(=O)N(C)C)NCC)C CCCCC1=C(N=C(N=C1OS(=O)(=O)N(C)C)NCC)C +0412_00166 9.87 5281576 C[C@H]1CCCC(=O)CCC/C=C/C2=C(C(=CC(=C2)O)O)C(=O)O1 +0412_00167 9.92 17531 CCOP(=S)(OCC)SCN1C(=O)C2=CC=CC=C2N=N1 CCOP(=S)(OCC)SCN1C(=O)C2=CC=CC=C2N=N1 +0412_00168 9.93 3289 CCCSP(=O)(OCC)SCCC +0412_00169 9.96 4130 COP(=S)(OC)OC1=CC=C(C=C1)[N+](=O)[O-] COP(=S)(OC)OC1=CC=C(C=C1)[N+](=O)[O-] +0412_00170 9.965 92299 CC(C)N(CC1=CC=CC=C1)C(=O)C(C)(C)C CC(C)N(CC1=CC=CC=C1)C(=O)C(C)(C)C +0412_00171 9.995 31070 CCOP(=O)(NC(C)C)OC1=CC(=C(C=C1)SC)C CCOP(=O)(NC(C)C)OC1=CC(=C(C=C1)SC)C +0412_00172 9.995 91773 CCC1=CC=C(C=C1)C(=O)NN(C(=O)C2=CC(=CC(=C2)C)C)C(C)(C)C CCC1=CC=C(C=C1)C(=O)NN(C(=O)C2=CC(=CC(=C2)C)C)C(C)(C)C +0412_00173 10.035 86296 CC#CC1=NC(=NC(=C1)C)NC2=CC=CC=C2 CC#CC1=NC(=NC(=C1)C)NC2=CC=CC=C2 diff --git a/raw_data/0412/0412_rtdata.tsv.old b/raw_data/0412/0412_rtdata.tsv.old new file mode 100644 index 000000000..bbb7b482a --- /dev/null +++ b/raw_data/0412/0412_rtdata.tsv.old @@ -0,0 +1,174 @@ +rt comment id pubchem.cid pubchem.smiles.isomeric +1.585 draft_01362_00001 1982 CC(=O)NP(=O)(OC)SC +1.58 draft_01362_00002 15331 CN(C)NC(=O)CCC(=O)O +1.58 draft_01362_00003 4096 COP(=O)(N)SC +1.58 draft_01362_00004 9576037 CC1=NNC(=O)N(C1)/N=C/C2=CN=CC=C2 +1.795 draft_01362_00005 14210 CNC(=O)CSP(=O)(OC)OC +10.06 draft_01362_00006 17435 CCOC(=O)C(C1=CC=CC=C1)SP(=S)(OC)OC +10.07 draft_01362_00007 19395 CCOP(=S)(OCC)OP(=S)(OCC)OCC +10.1 draft_01362_00008 6112114 CC1=CC=CC=C1OCC2=CC=CC=C2/C(=N\OC)/C(=O)OC +10.145 draft_01362_00009 12968 CCCN(CCC)C(=O)SCC +10.185 draft_01362_00010 213032 CC1(C(=O)N(C(=O)O1)NC2=CC=CC=C2)C3=CC=C(C=C3)OC4=CC=CC=C4 +10.31 draft_01362_00011 5281555 CC1=C(C(=O)C[C@@H]1OC(=O)[C@@H]2[C@H](C2(C)C)/C=C(\C)/C(=O)OC)C/C=C\C=C +10.195 draft_01362_00012 26124 CCOP(=S)(OCC)OC1=NC2=CC=CC=C2N=C1 +10.215 draft_01362_00013 51369 CC1=C(C(=CC=C1)C)N(C(C)C(=O)OC)C(=O)CC2=CC=CC=C2 +10.22 draft_01362_00014 37995 CCC1=NC(=CC(=N1)OP(=S)(OC)OC)OCC +10.225 draft_01362_00015 43359 CC1=CC(=C(O1)C)C(=O)N(C2CCCCC2)OC +10.235 draft_01362_00016 3017 CCOP(=S)(OCC)OC1=NC(=NC(=C1)C)C(C)C +10.25 draft_01362_00017 3346 CC1=C(C=CC(=C1)OP(=S)(OC)OC)SC +10.28 draft_01362_00018 86367 CC1=CC(=NC(=N1)NC2=CC=CC=C2)C3CC3 +10.27 draft_01362_00019 443059 CC[C@H]1CCC[C@@H]([C@H](C(=O)C2=C[C@H]3[C@@H]4C[C@@H](C[C@H]4C=C[C@H]3[C@@H]2CC(=O)O1)O[C@H]5[C@@H]([C@@H]([C@H]([C@@H](O5)C)OC)OC)OC)C)O[C@H]6CC[C@@H]([C@H](O6)C)N(C)C +10.47 draft_01362_00020 135438605 CCC/C(=N\OCC)/C1=C(CC(CC1=O)C2CCCSC2)O +10.32 draft_01362_00021 91656 CC(C)(C)C(C(N1C=NC=N1)OC2=CC=C(C=C2)C3=CC=CC=C3)O +10.32 draft_01362_00022 34526 CCN(CC)C1=NC(=CC(=N1)OP(=S)(OC)OC)C +10.335 draft_01362_00023 6758 CC(=C)[C@H]1CC2=C(O1)C=CC3=C2O[C@@H]4COC5=CC(=C(C=C5[C@@H]4C3=O)OC)OC +10.39 draft_01362_00024 26033 CCOC(=O)C1=CN2C(=CC(=N2)OP(=S)(OCC)OCC)N=C1C +10.43 draft_01362_00025 3118 CCOP(=S)(OCC)SCCSCC +10.46 draft_01362_00026 91752 CCC(C)SP(=O)(OCC)SC(C)CC +10.57 draft_01362_00027 14337 CCN(C1CCCCC1)C(=O)SCC +10.635 draft_01362_00028 62020 CCCN(CCC)C(=O)SCC1=CC=CC=C1 +10.64 draft_01362_00029 47759 CCCCOC(=O)N(C)SN(C)C(=O)OC1=CC=CC2=C1OC(C2)(C)C +10.68 draft_01362_00030 83975 CC(=CC1C(C1(C)C)C(=O)OCN2C(=O)C3=C(C2=O)CCCC3)C +10.695 draft_01362_00031 50367 CC(C)N1C(=NC(C)(C)C)SCN(C1=O)C2=CC=CC=C2 +10.725 draft_01362_00032 31957 CCN(CC)C1=NC(=CC(=N1)OP(=S)(OCC)OCC)C +10.73 draft_01362_00033 135491830 CCC/C(=N\OCC)/C1=C(CC(CC1=O)CC(C)SCC)O +10.76 draft_01362_00034 15558638 CC1=C(C(=O)CC1OC(=O)[C@@H]2[C@H](C2(C)C)C=C(C)C)CC=C +10.775 draft_01362_00035 3286 CCOP(=S)(OCC)SCSP(=S)(OCC)OCC +10.795 draft_01362_00036 5794 CCCCOCCOCCOCC1=CC2=C(C=C1CCC)OCO2 +11.1 draft_01362_00037 41384 CCCCN(CCCC)SN(C)C(=O)OC1=CC=CC2=C1OC(C2)(C)C +10.905 draft_01362_00038 91753 CC(COC1=CC=C(C=C1)OC2=CC=CC=C2)OC3=CC=CC=N3 +10.93 draft_01362_00039 9907412 CC1=CC(=C(C(=C1)C)C2=C(C3(CCCC3)OC2=O)OC(=O)CC(C)(C)C)C +10.95 draft_01362_00040 4936 CC(C)(C)C1=CC=C(C=C1)OC2CCCCC2OS(=O)OCC#C +10.985 draft_01362_00041 37125 CCCSP(=S)(OCC)OC1=CC=C(C=C1)SC +11.01 draft_01362_00042 3034380 CC(C)C1=CC(=CC(=C1NC(=S)NC(C)(C)C)C(C)C)OC2=CC=CC=C2 +11.01 draft_01362_00043 47326 CC1(C(C1(C)C)C(=O)OC(C#N)C2=CC(=CC=C2)OC3=CC=CC=C3)C +11.035 draft_01362_00044 5281045 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92299 CC(C)N(CC1=CC=CC=C1)C(=O)C(C)(C)C +9.995 draft_01362_00171 31070 CCOP(=O)(NC(C)C)OC1=CC(=C(C=C1)SC)C +9.995 draft_01362_00172 91773 CCC1=CC=C(C=C1)C(=O)NN(C(=O)C2=CC(=CC(=C2)C)C)C(C)(C)C +10.035 draft_01362_00173 86296 CC#CC1=NC(=NC(=C1)C)NC2=CC=CC=C2 diff --git a/raw_data/studies.tsv b/raw_data/studies.tsv index 56785ed64..ac0b147b3 100644 --- a/raw_data/studies.tsv +++ b/raw_data/studies.tsv @@ -389,4 +389,24 @@ id name url pmid source method.type comment missing information authors mail 0390 Brungs_NIH MZmine RP C. Brungs, R. Schmid, T. Pluskal 0391 Brungs_MCE MZmine RP C. Brungs, R. Schmid, T. Pluskal 0392 UIUC_Carver Dataset - La Frano RP M. R. La Frano +0393 SQFZ_injection 10.1016/j.jpba.2012.10.024 Submitted by Fangyuan Sun Meng-Hua Liu, Xin Tong, Jin-Xu Wang, Wei Zou, Hui Cao, Wei-Wei Su +0394 ACQUITY_UPLC_HSSC18_QTOF_20min PredRet Submitted by Fangyuan Sun temperature, column id, column length, column particle size +0395 ST001610 Submitted from Fangyuan Sun. Dr. Xiaozhuo Chen +0396 ROASMI_55 10.1016/j.chroma.2013.03.006 Submitted by Fangyuan Sun Alessandro Musenga, David A. Cowan +0397 ROASMI_68 10.1016/j.phytochem.2014.10.005 Submitted by Fangyuan Sun Philippe J. Eugster, Julien Boccard, Benjamin Debrus, Lise Bréant, Jean-Luc Wolfender, Sophie Martel, Pierre-Alain Carrupt +0398 ROASMI_19 10.1016/j.chroma.2011.01.060 Submitted by Fangyuan Sun David R. Baker a, Barbara Kasprzyk-Hordern +0399 ROASMI_52 10.1016/j.chroma.2012.12.030 Submitted by Fangyuan Sun R. Diaz, M. Ibáñez, J.V. Sancho, F. Hernández +0400 ROASMI_79 10.1038/s41586-021-03707-9 Submitted by Fangyuan Sun Shuo Han, Will Van Treuren, Curt R. Fischer, Bryan D. Merrill, Brian C. DeFelice, Juan M. Sanchez, Steven K. Higginbottom, Leah Guthrie, Lalla A. Fall, Dylan Dodd, Michael A. Fischbach & Justin L. Sonnenburg +0401 ROASMI_80 10.1038/s41586-021-03707-9 Submitted by Fangyuan Sun Shuo Han, Will Van Treuren, Curt R. Fischer, Bryan D. Merrill, Brian C. DeFelice, Juan M. Sanchez, Steven K. Higginbottom, Leah Guthrie, Lalla A. Fall, Dylan Dodd, Michael A. Fischbach & Justin L. Sonnenburg +0402 ROASMI_81 10.1038/s41586-021-03707-9 Submitted by Fangyuan Sun Shuo Han, Will Van Treuren, Curt R. Fischer, Bryan D. Merrill, Brian C. DeFelice, Juan M. Sanchez, Steven K. Higginbottom, Leah Guthrie, Lalla A. Fall, Dylan Dodd, Michael A. Fischbach & Justin L. Sonnenburg +0403 ROASMI_82 10.1038/s41586-021-03707-9 Submitted by Fangyuan Sun Shuo Han, Will Van Treuren, Curt R. Fischer, Bryan D. Merrill, Brian C. DeFelice, Juan M. Sanchez, Steven K. Higginbottom, Leah Guthrie, Lalla A. Fall, Dylan Dodd, Michael A. Fischbach & Justin L. Sonnenburg +0404 ROASMI_49 10.1016/j.chroma.2015.03.063 Submitted by Fangyuan Sun Kelly Munro, Thomas H. Miller, Claudia P.B. Martins , Anthony M. Edge , David A. Cowan, Leon P. Barron +0405 ROASMI_51 10.1038/s41596-020-0341-5 Submitted by Fangyuan Sun Fujian Zheng, Xinjie Zhao, Zhongda Zeng, Lichao Wang, Wangjie Lv, Qingqing Wang & Guowang Xu +0406 ROASMI_7 10.1016/j.jpba.2015.06.020 Submitted by Fangyuan Sun Zhenzuo Jiang, Yuefei Wang , Yan Zhu , Lei Zhang , Xin Chai, Miaomiao Jiang, Lihua Shan +0407 ROASMI_33 10.1021/acs.jafc.0c00879 Submitted by Fangyuan Sun Panagiotis Arapitsas,Maurizio Ugliano,Matteo Marangon,Paola Piombino,Luca Rolle,Vincenzo Gerbi,Andrea Versari,Fulvio Mattivi +0408 ROASMI_43 10.1007/s00216-013-6954-6 Submitted by Fangyuan Sun column temperature and flowrate Stanstrup, J., Gerlich, M., Dragsted, L.O. et al +0409 ROASMI_46 10.1016/j.scitotenv.2015.09.145 Submitted by Fangyuan Sun column.temperature Nikiforos A. Alygizakis, Pablo Gago-Ferrero, Viola L. Borova, Alexandra Pavlidou, Ioannis Hatzianestis, Nikolaos S. Thomaidis +0410 ROASMI_30 10.1007/s00216-015-8540-6 Submitted by Fangyuan Sun column temperature Gago-Ferrero, P., Borova, V., Dasenaki, M.E. et al +0411 ROASMI_18 10.1016/j.foodchem.2018.11.056 Submitted by Fangyuan Sun Wei Jia, Lin Shi, Feng Zhang, Cheng Fan, James Chang, Xiaogang Chu +0412 ROASMI_61 10.1016/j.foodchem.2015.11.070 Submitted by Fangyuan Sun Gerardo Martínez-Domínguez, Roberto Romero-González, Antonia Garrido Frenich draft_01362 ROASMI_6 10.1016/j.jpba.2019.06.042 Submitted by Fangyuan Sun column temperature Gregorio Peron, Jan Hošek, Sangeeta Rajbhandary, Deepak Raj Pant, Stefano Dall’Acqua